ZINC00592441 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.1101 -0.1149 9.7615 C 0 0 0 0 0 0 -3.3238 0.4546 8.7293 O 0 0 0 0 0 0 -3.9172 1.2279 7.8131 C 0 0 0 0 0 0 -5.1168 1.5036 7.7815 O 0 0 0 0 0 0 -2.9287 1.7569 6.7746 C 0 0 0 0 0 0 -3.5903 2.6260 5.6914 C 0 0 0 0 0 0 -2.6146 3.0996 4.7264 N 0 0 0 0 0 0 -1.9526 4.3187 4.7997 C 0 0 0 0 0 0 -1.0974 4.4583 3.7374 C 0 0 0 0 0 0 -1.2331 3.2613 2.9563 C 0 0 0 0 0 0 -2.1893 2.4194 3.5942 C 0 0 0 0 0 0 -2.5367 1.1622 3.0641 C 0 0 0 0 0 0 -1.9377 0.7175 1.8710 C 0 0 0 0 0 0 -0.9932 1.5332 1.2154 C 0 0 0 0 0 0 -0.6482 2.7886 1.7591 C 0 0 0 0 0 0 -0.3592 1.0824 -0.0851 C 0 0 0 0 0 0 -1.1927 1.5184 -1.2964 C 0 0 0 0 0 0 -0.4977 1.1922 -2.5425 N 0 0 2 0 0 0 -1.2419 1.6402 -4.0186 S 0 0 0 0 0 0 -0.3751 1.1376 -5.0915 O 0 0 0 0 0 0 -2.6488 1.2259 -3.9275 O 0 0 0 0 0 0 -1.1737 3.4329 -4.0092 C 0 0 0 0 0 0 -2.2680 4.1649 -4.5104 C 0 0 0 0 0 0 -2.2365 5.5741 -4.4832 C 0 0 0 0 0 0 -1.1183 6.2434 -3.9476 C 0 0 0 0 0 0 -0.0298 5.5079 -3.4370 C 0 0 0 0 0 0 -0.0546 4.0982 -3.4684 C 0 0 0 0 0 0 -1.0950 7.5956 -3.9185 F 0 0 0 0 0 0 -0.2022 5.6316 3.4637 C 0 0 0 0 0 0 -0.4600 6.2549 2.1033 C 0 0 0 0 0 0 -1.7159 6.8060 1.7877 C 0 0 0 0 0 0 -1.9018 7.3746 0.5171 C 0 0 0 0 0 0 -0.8271 7.3655 -0.3874 C 0 0 0 0 0 0 0.3751 6.8303 -0.0988 N 0 0 0 0 0 0 0.5519 6.2979 1.1248 C 0 0 0 0 0 0 -3.4820 -0.7137 10.4207 H 0 0 0 0 0 0 -4.5888 0.6621 10.3590 H 0 0 0 0 0 0 -4.8849 -0.7618 9.3478 H 0 0 0 0 0 0 -2.4298 0.9046 6.3133 H 0 0 0 0 0 0 -2.1608 2.3296 7.2940 H 0 0 0 0 0 0 -4.0880 3.4867 6.1411 H 0 0 0 0 0 0 -4.3618 2.0633 5.1633 H 0 0 0 0 0 0 -2.1448 5.0015 5.6153 H 0 0 0 0 0 0 -3.2638 0.5449 3.5686 H 0 0 0 0 0 0 -2.2111 -0.2443 1.4590 H 0 0 0 0 0 0 0.0675 3.4171 1.2517 H 0 0 0 0 0 0 -0.2425 -0.0022 -0.0718 H 0 0 0 0 0 0 0.6472 1.4989 -0.1507 H 0 0 0 0 0 0 -2.1695 1.0315 -1.2838 H 0 0 0 0 0 0 -1.3743 2.5933 -1.2568 H 0 0 0 0 0 0 -0.2570 0.2045 -2.6006 H 0 0 0 0 0 0 -3.1226 3.6392 -4.9114 H 0 0 0 0 0 0 -3.0686 6.1447 -4.8684 H 0 0 0 0 0 0 0.8181 6.0284 -3.0147 H 0 0 0 0 0 0 0.7733 3.5250 -3.0776 H 0 0 0 0 0 0 -0.3356 6.4034 4.2226 H 0 0 0 0 0 0 0.8417 5.3225 3.5318 H 0 0 0 0 0 0 -2.5224 6.7930 2.5064 H 0 0 0 0 0 0 -2.8489 7.8108 0.2371 H 0 0 0 0 0 0 -0.9369 7.7986 -1.3698 H 0 0 0 0 0 0 1.5295 5.8833 1.3230 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 3 1 0 0 0 3 4 2 0 0 0 3 5 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 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 43 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 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 45 1 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 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 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 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 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 M END > ZINC00592441 > -44.5026 > 6.05229e-05 > 1 > 18_R_19_17_51 $$$$ ZINC00624649 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.8834 2.4550 1.3481 C 0 0 0 0 0 0 0.3935 2.8261 1.2692 C 0 0 0 0 0 0 -0.5240 1.6028 1.1909 C 0 0 0 0 0 0 -0.1089 0.5557 0.6983 O 0 0 0 0 0 0 -1.7705 1.7748 1.6627 N 0 0 0 0 0 0 -2.8298 0.8309 1.7290 C 0 0 0 0 0 0 -2.6181 -0.5662 1.8172 C 0 0 0 0 0 0 -3.7135 -1.4478 1.8927 C 0 0 0 0 0 0 -5.0307 -0.9454 1.8818 C 0 0 0 0 0 0 -5.2442 0.4461 1.8251 C 0 0 0 0 0 0 -4.1498 1.3294 1.7524 C 0 0 0 0 0 0 -6.1715 -1.8510 1.9180 C 0 0 0 0 0 0 -7.0433 -1.8570 2.9307 N 0 0 0 0 0 0 -7.9804 -2.8121 2.6157 N 0 0 0 0 0 0 -7.6089 -3.2990 1.4315 C 0 0 0 0 0 0 -6.4806 -2.7413 0.9505 N 0 0 0 0 0 0 -5.7875 -2.9981 -0.3043 C 0 0 0 0 0 0 -6.0424 -1.8848 -1.3043 C 0 0 0 0 0 0 -7.2919 -1.7894 -1.9527 C 0 0 0 0 0 0 -7.5349 -0.7490 -2.8703 C 0 0 0 0 0 0 -6.5301 0.1990 -3.1435 C 0 0 0 0 0 0 -5.2814 0.1062 -2.4991 C 0 0 0 0 0 0 -5.0371 -0.9340 -1.5821 C 0 0 0 0 0 0 -8.4928 -4.5540 0.5605 S 0 0 0 0 0 0 -10.0978 -4.4181 1.4232 C 0 0 0 0 0 0 -11.2077 -5.2927 0.8408 C 0 0 0 0 0 0 -12.3770 -5.0196 1.0975 O 0 0 0 0 0 0 -10.8149 -6.3198 0.0667 N 0 0 0 0 0 0 -11.5891 -7.3005 -0.6103 C 0 0 0 0 0 0 -10.9500 -8.0374 -1.6288 C 0 0 0 0 0 0 -11.6442 -9.0383 -2.3368 C 0 0 0 0 0 0 -12.9952 -9.3273 -2.0323 C 0 0 0 0 0 0 -13.6297 -8.5960 -1.0037 C 0 0 0 0 0 0 -12.9366 -7.5947 -0.2960 C 0 0 0 0 0 0 -13.7642 -10.3795 -2.7585 C 0 0 0 0 0 0 -14.9326 -10.6654 -2.5035 O 0 0 0 0 0 0 -13.0540 -11.1351 -3.8763 C 0 0 0 0 0 0 2.5039 3.3459 1.4426 H 0 0 0 0 0 0 2.0858 1.8137 2.2068 H 0 0 0 0 0 0 2.2053 1.9208 0.4530 H 0 0 0 0 0 0 0.2152 3.4463 0.3905 H 0 0 0 0 0 0 0.1276 3.4244 2.1412 H 0 0 0 0 0 0 -1.9988 2.7112 1.9542 H 0 0 0 0 0 0 -1.6204 -0.9804 1.8347 H 0 0 0 0 0 0 -3.5387 -2.5114 1.9601 H 0 0 0 0 0 0 -6.2536 0.8326 1.8272 H 0 0 0 0 0 0 -4.3386 2.3917 1.7010 H 0 0 0 0 0 0 -4.7204 -3.1019 -0.1102 H 0 0 0 0 0 0 -6.1116 -3.9491 -0.7258 H 0 0 0 0 0 0 -8.0704 -2.5102 -1.7475 H 0 0 0 0 0 0 -8.4933 -0.6772 -3.3642 H 0 0 0 0 0 0 -6.7171 0.9973 -3.8472 H 0 0 0 0 0 0 -4.5098 0.8335 -2.7070 H 0 0 0 0 0 0 -4.0761 -0.9899 -1.0896 H 0 0 0 0 0 0 -9.9706 -4.6819 2.4736 H 0 0 0 0 0 0 -10.4304 -3.3795 1.3938 H 0 0 0 0 0 0 -9.8186 -6.3469 -0.0919 H 0 0 0 0 0 0 -9.9189 -7.8373 -1.8822 H 0 0 0 0 0 0 -11.1190 -9.5750 -3.1126 H 0 0 0 0 0 0 -14.6603 -8.8017 -0.7481 H 0 0 0 0 0 0 -13.4617 -7.0713 0.4892 H 0 0 0 0 0 0 -12.1913 -11.6718 -3.4831 H 0 0 0 0 0 0 -13.7324 -11.8590 -4.3274 H 0 0 0 0 0 0 -12.7243 -10.4443 -4.6516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 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 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 48 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 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00624649 > 0.14647 > 7.80793e-05 > 1 $$$$ ZINC00625916 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.5936 4.1214 1.4225 C 0 0 0 0 0 0 1.1480 3.6848 0.0623 C 0 0 0 0 0 0 1.2776 2.1776 -0.0397 C 0 0 0 0 0 0 0.2063 1.4052 -0.5303 C 0 0 0 0 0 0 0.3280 0.0054 -0.6198 C 0 0 0 0 0 0 1.5130 -0.6444 -0.2220 C 0 0 0 0 0 0 2.5868 0.1374 0.2730 C 0 0 0 0 0 0 2.4668 1.5381 0.3631 C 0 0 0 0 0 0 1.5409 -2.0159 -0.3468 O 0 0 0 0 0 0 2.7081 -2.7083 0.0704 C 0 0 0 0 0 0 2.5023 -4.2159 -0.1579 C 0 0 1 0 0 0 1.9780 -4.3699 -1.1028 H 0 0 0 0 0 0 3.8463 -4.9706 -0.2051 C 0 0 0 0 0 0 3.6775 -6.4175 -0.3025 N 0 0 0 0 0 0 3.5927 -7.3464 0.7322 C 0 0 0 0 0 0 3.6203 -7.1501 2.1808 C 0 0 0 0 0 0 3.7333 -6.0433 2.7074 O 0 0 0 0 0 0 3.5056 -8.2956 2.8783 N 0 0 0 0 0 0 3.5187 -8.2193 3.8811 H 0 0 0 0 0 0 3.3593 -9.5510 2.3780 C 0 0 0 0 0 0 3.2668 -10.5032 3.1498 O 0 0 0 0 0 0 3.3236 -9.6989 1.0160 N 0 0 0 0 0 0 3.4383 -8.5652 0.1677 C 0 0 0 0 0 0 3.4118 -8.4661 -1.2174 N 0 0 0 0 0 0 3.5445 -7.1519 -1.4335 C 0 0 0 0 0 0 3.5628 -6.4119 -3.0341 S 0 0 0 0 0 0 3.0237 -7.8346 -4.0247 C 0 0 0 0 0 0 2.8879 -7.4148 -5.4753 C 0 0 0 0 0 0 1.6823 -6.8464 -5.9377 C 0 0 0 0 0 0 1.5566 -6.4520 -7.2841 C 0 0 0 0 0 0 2.6366 -6.6221 -8.1719 C 0 0 0 0 0 0 3.8435 -7.1839 -7.7123 C 0 0 0 0 0 0 3.9698 -7.5783 -6.3659 C 0 0 0 0 0 0 3.1611 -11.0278 0.4251 C 0 0 0 0 0 0 1.7081 -4.7433 0.8916 O 0 0 0 0 0 0 -0.3957 3.6973 1.5974 H 0 0 0 0 0 0 1.2441 3.7960 2.2348 H 0 0 0 0 0 0 0.5063 5.2065 1.4786 H 0 0 0 0 0 0 2.1235 4.1427 -0.1069 H 0 0 0 0 0 0 0.4994 4.0455 -0.7371 H 0 0 0 0 0 0 -0.7136 1.8810 -0.8376 H 0 0 0 0 0 0 -0.4976 -0.5808 -0.9962 H 0 0 0 0 0 0 3.5146 -0.3109 0.5915 H 0 0 0 0 0 0 3.2923 2.1206 0.7455 H 0 0 0 0 0 0 3.5461 -2.3633 -0.5377 H 0 0 0 0 0 0 2.9455 -2.5030 1.1157 H 0 0 0 0 0 0 4.4352 -4.6264 -1.0562 H 0 0 0 0 0 0 4.4520 -4.7402 0.6705 H 0 0 0 0 0 0 3.7452 -8.6473 -3.9327 H 0 0 0 0 0 0 2.0675 -8.2044 -3.6521 H 0 0 0 0 0 0 0.8530 -6.7074 -5.2590 H 0 0 0 0 0 0 0.6322 -6.0163 -7.6347 H 0 0 0 0 0 0 2.5403 -6.3181 -9.2042 H 0 0 0 0 0 0 4.6737 -7.3102 -8.3920 H 0 0 0 0 0 0 4.9002 -8.0030 -6.0176 H 0 0 0 0 0 0 3.9616 -11.6923 0.7532 H 0 0 0 0 0 0 2.2108 -11.4658 0.7329 H 0 0 0 0 0 0 3.1775 -11.0051 -0.6646 H 0 0 0 0 0 0 2.1646 -4.6204 1.7141 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 35 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC00625916 > 11_R_35_10_13_12 > -30.9908 > 7.79186e-05 > 1 > 11_R_35_10_13_12 $$$$ ZINC00625916 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.7425 4.4191 1.6527 C 0 0 0 0 0 0 1.4981 4.2138 0.3356 C 0 0 0 0 0 0 1.6313 2.7453 -0.0193 C 0 0 0 0 0 0 0.6433 2.1116 -0.7980 C 0 0 0 0 0 0 0.7674 0.7473 -1.1226 C 0 0 0 0 0 0 1.8729 -0.0039 -0.6765 C 0 0 0 0 0 0 2.8630 0.6384 0.1088 C 0 0 0 0 0 0 2.7398 2.0033 0.4341 C 0 0 0 0 0 0 1.9106 -1.3320 -1.0410 O 0 0 0 0 0 0 3.0208 -2.1120 -0.6231 C 0 0 0 0 0 0 2.7967 -3.5282 -1.1679 C 0 0 1 0 0 0 2.5251 -3.4691 -2.2236 H 0 0 0 0 0 0 4.0388 -4.4320 -1.0100 C 0 0 0 0 0 0 3.6823 -5.8617 -1.0726 N 0 0 0 0 0 0 3.3572 -6.7045 -0.0394 C 0 0 0 0 0 0 3.3148 -6.5029 1.4412 C 0 0 0 0 0 0 3.7002 -5.4739 1.9858 O 0 0 0 0 0 0 2.8449 -7.5649 2.1207 N 0 0 0 0 0 0 2.7920 -7.4627 3.1221 H 0 0 0 0 0 0 2.4376 -8.7556 1.6187 C 0 0 0 0 0 0 2.0343 -9.6316 2.3728 O 0 0 0 0 0 0 2.4998 -8.9374 0.2643 N 0 0 0 0 0 0 2.9577 -7.8802 -0.5644 C 0 0 0 0 0 0 3.4966 -6.5388 -2.2243 C 0 0 0 0 0 0 3.7078 -5.8871 -3.8563 S 0 0 0 0 0 0 4.2884 -7.2097 -4.9700 C 0 0 0 0 0 0 3.4971 -8.4864 -4.7484 C 0 0 0 0 0 0 4.1468 -9.6540 -4.2927 C 0 0 0 0 0 0 3.4035 -10.8230 -4.0400 C 0 0 0 0 0 0 2.0100 -10.8298 -4.2420 C 0 0 0 0 0 0 1.3598 -9.6696 -4.7037 C 0 0 0 0 0 0 2.1018 -8.5012 -4.9617 C 0 0 0 0 0 0 2.0639 -10.2115 -0.3157 C 0 0 0 0 0 0 1.7085 -4.0954 -0.4573 O 0 0 0 0 0 0 -0.2656 4.0072 1.5962 H 0 0 0 0 0 0 1.2565 3.9319 2.4817 H 0 0 0 0 0 0 0.6560 5.4793 1.8913 H 0 0 0 0 0 0 2.4909 4.6607 0.4028 H 0 0 0 0 0 0 0.9841 4.7355 -0.4729 H 0 0 0 0 0 0 -0.2137 2.6691 -1.1479 H 0 0 0 0 0 0 0.0040 0.2731 -1.7215 H 0 0 0 0 0 0 3.7284 0.1109 0.4781 H 0 0 0 0 0 0 3.4997 2.4803 1.0363 H 0 0 0 0 0 0 3.9384 -1.6958 -1.0427 H 0 0 0 0 0 0 3.1164 -2.1254 0.4646 H 0 0 0 0 0 0 4.7823 -4.2089 -1.7771 H 0 0 0 0 0 0 4.5301 -4.2434 -0.0555 H 0 0 0 0 0 0 4.1833 -6.8841 -6.0061 H 0 0 0 0 0 0 5.3516 -7.3816 -4.7964 H 0 0 0 0 0 0 5.2193 -9.6674 -4.1487 H 0 0 0 0 0 0 3.9045 -11.7250 -3.7139 H 0 0 0 0 0 0 1.4422 -11.7348 -4.0708 H 0 0 0 0 0 0 0.2929 -9.6843 -4.8841 H 0 0 0 0 0 0 1.5960 -7.6179 -5.3307 H 0 0 0 0 0 0 1.0130 -10.3971 -0.0848 H 0 0 0 0 0 0 2.1724 -10.2466 -1.3982 H 0 0 0 0 0 0 2.6425 -11.0399 0.0982 H 0 0 0 0 0 0 1.0487 -3.4117 -0.4008 H 0 0 0 0 0 0 3.0554 -7.7745 -1.9242 N 0 3 0 0 0 0 2.8152 -8.4715 -2.6243 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 38 1 0 0 0 2 39 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 34 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 59 2 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 27 32 2 0 0 0 27 28 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 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC00625916 > 11_R_34_10_13_12 > -32.2182 > 7.14798e-05 > 1 > 11_R_34_10_13_12 $$$$ ZINC00625974 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.0269 -1.2293 0.0321 C 0 0 0 0 0 0 0.1894 -0.4154 0.0269 N 0 0 0 0 0 0 0.0835 1.0013 0.0595 C 0 0 0 0 0 0 1.2205 1.7404 0.0565 C 0 0 0 0 0 0 2.5472 1.1269 0.0041 C 0 0 0 0 0 0 3.5896 1.7773 -0.0303 O 0 0 0 0 0 0 2.5181 -0.2185 -0.0159 N 0 0 0 0 0 0 3.4056 -0.6901 -0.0483 H 0 0 0 0 0 0 1.4189 -1.0171 -0.0059 C 0 0 0 0 0 0 1.5594 -2.2383 -0.0284 O 0 0 0 0 0 0 0.8480 3.0834 0.1149 N 0 0 0 0 0 0 -0.5047 3.0391 0.0920 C 0 0 0 0 0 0 -1.0394 1.8190 0.0886 N 0 0 0 0 0 0 -1.2384 4.2063 0.0551 N 0 0 0 0 0 0 -2.6690 4.4413 0.0246 C 0 0 0 0 0 0 -2.9976 5.9373 -0.0569 C 0 0 0 0 0 0 -4.4923 6.1889 -0.0952 C 0 0 0 0 0 0 -5.1711 6.2395 -1.3311 C 0 0 0 0 0 0 -6.5602 6.4699 -1.3661 C 0 0 0 0 0 0 -7.2755 6.6497 -0.1664 C 0 0 0 0 0 0 -6.6012 6.5979 1.0689 C 0 0 0 0 0 0 -5.2121 6.3675 1.1049 C 0 0 0 0 0 0 1.7034 4.2655 0.2125 C 0 0 0 0 0 0 1.8540 5.0204 -1.1208 C 0 0 2 0 0 0 2.0364 4.3062 -1.9263 H 0 0 0 0 0 0 2.9977 6.0424 -1.0858 C 0 0 0 0 0 0 3.1779 6.5187 -2.4127 O 0 0 0 0 0 0 4.1625 7.4540 -2.6425 C 0 0 0 0 0 0 5.0164 7.9800 -1.6423 C 0 0 0 0 0 0 5.9976 8.9367 -1.9695 C 0 0 0 0 0 0 6.1464 9.3879 -3.3035 C 0 0 0 0 0 0 5.2955 8.8614 -4.2934 C 0 0 0 0 0 0 4.3152 7.9056 -3.9671 C 0 0 0 0 0 0 7.0768 10.3183 -3.7107 O 0 0 0 0 0 0 7.9512 10.8641 -2.7341 C 0 0 0 0 0 0 0.6662 5.7477 -1.3784 O 0 0 0 0 0 0 -1.0702 -1.8554 -0.8600 H 0 0 0 0 0 0 -1.0445 -1.8820 0.9057 H 0 0 0 0 0 0 -1.9331 -0.6237 0.0542 H 0 0 0 0 0 0 -0.6685 4.9914 -0.2662 H 0 0 0 0 0 0 -3.0919 3.9131 -0.8311 H 0 0 0 0 0 0 -3.1160 4.0019 0.9172 H 0 0 0 0 0 0 -2.5713 6.4633 0.7984 H 0 0 0 0 0 0 -2.5420 6.3754 -0.9461 H 0 0 0 0 0 0 -4.6299 6.0986 -2.2557 H 0 0 0 0 0 0 -7.0773 6.5068 -2.3139 H 0 0 0 0 0 0 -8.3412 6.8252 -0.1936 H 0 0 0 0 0 0 -7.1498 6.7331 1.9897 H 0 0 0 0 0 0 -4.7026 6.3253 2.0569 H 0 0 0 0 0 0 1.2972 4.9249 0.9809 H 0 0 0 0 0 0 2.6798 3.9668 0.5880 H 0 0 0 0 0 0 2.7702 6.8564 -0.3948 H 0 0 0 0 0 0 3.9150 5.5556 -0.7498 H 0 0 0 0 0 0 4.9425 7.6673 -0.6125 H 0 0 0 0 0 0 6.6257 9.3095 -1.1755 H 0 0 0 0 0 0 5.3979 9.1957 -5.3154 H 0 0 0 0 0 0 3.6742 7.5145 -4.7432 H 0 0 0 0 0 0 8.6226 11.5778 -3.2114 H 0 0 0 0 0 0 7.3997 11.3982 -1.9592 H 0 0 0 0 0 0 8.5667 10.0905 -2.2731 H 0 0 0 0 0 0 0.8371 6.2737 -2.1518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 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 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 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 36 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC00625974 > 24_R_36_26_23_25 > -41.6704 > 7.32761e-05 > 1 > 24_R_36_26_23_25 $$$$ ZINC00625974 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.3759 -1.0528 -0.0438 C 0 0 0 0 0 0 -0.0923 -0.3433 -0.0307 N 0 0 0 0 0 0 -0.0442 1.0749 0.0290 C 0 0 0 0 0 0 1.1350 1.7320 0.0439 C 0 0 0 0 0 0 2.4111 0.9614 -0.0185 C 0 0 0 0 0 0 3.5076 1.5099 -0.0279 O 0 0 0 0 0 0 2.2423 -0.3722 -0.0696 N 0 0 0 0 0 0 3.0820 -0.9291 -0.1108 H 0 0 0 0 0 0 1.0735 -1.0583 -0.0784 C 0 0 0 0 0 0 1.0838 -2.2810 -0.1288 O 0 0 0 0 0 0 0.8832 3.0786 0.1096 N 0 0 0 0 0 0 -0.4580 3.2288 0.0979 C 0 0 0 0 0 0 -1.1045 4.3913 0.1011 N 0 0 0 0 0 0 -2.5484 4.5715 0.0690 C 0 0 0 0 0 0 -2.9438 6.0534 0.0647 C 0 0 0 0 0 0 -4.4494 6.2162 0.0278 C 0 0 0 0 0 0 -5.1240 6.2918 -1.2094 C 0 0 0 0 0 0 -6.5248 6.4335 -1.2430 C 0 0 0 0 0 0 -7.2558 6.5000 -0.0414 C 0 0 0 0 0 0 -6.5857 6.4262 1.1948 C 0 0 0 0 0 0 -5.1849 6.2845 1.2303 C 0 0 0 0 0 0 1.8457 4.2001 0.1768 C 0 0 0 0 0 0 2.2182 4.7512 -1.2114 C 0 0 2 0 0 0 2.6994 3.9662 -1.7982 H 0 0 0 0 0 0 3.1488 5.9690 -1.1397 C 0 0 0 0 0 0 3.5806 6.2297 -2.4668 O 0 0 0 0 0 0 4.4383 7.2864 -2.6797 C 0 0 0 0 0 0 4.9238 8.1419 -1.6603 C 0 0 0 0 0 0 5.7993 9.2011 -1.9720 C 0 0 0 0 0 0 6.2079 9.4272 -3.3087 C 0 0 0 0 0 0 5.7228 8.5738 -4.3171 C 0 0 0 0 0 0 4.8483 7.5157 -4.0068 C 0 0 0 0 0 0 7.0585 10.4359 -3.7024 O 0 0 0 0 0 0 7.5658 11.3145 -2.7086 C 0 0 0 0 0 0 1.0312 5.1590 -1.8604 O 0 0 0 0 0 0 -1.4758 -1.6458 -0.9554 H 0 0 0 0 0 0 -1.4424 -1.7402 0.8023 H 0 0 0 0 0 0 -2.2356 -0.3861 0.0091 H 0 0 0 0 0 0 -0.5692 5.2168 -0.1605 H 0 0 0 0 0 0 -2.9543 4.0892 -0.8220 H 0 0 0 0 0 0 -2.9961 4.0815 0.9352 H 0 0 0 0 0 0 -2.5546 6.5579 0.9506 H 0 0 0 0 0 0 -2.5119 6.5648 -0.7972 H 0 0 0 0 0 0 -4.5736 6.2473 -2.1383 H 0 0 0 0 0 0 -7.0404 6.4973 -2.1908 H 0 0 0 0 0 0 -8.3303 6.6142 -0.0679 H 0 0 0 0 0 0 -7.1480 6.4845 2.1160 H 0 0 0 0 0 0 -4.6816 6.2345 2.1852 H 0 0 0 0 0 0 1.4163 4.9869 0.7996 H 0 0 0 0 0 0 2.7387 3.8624 0.7038 H 0 0 0 0 0 0 2.6342 6.8296 -0.7079 H 0 0 0 0 0 0 4.0128 5.7369 -0.5143 H 0 0 0 0 0 0 4.6431 8.0117 -0.6271 H 0 0 0 0 0 0 6.1453 9.8288 -1.1653 H 0 0 0 0 0 0 6.0275 8.7354 -5.3409 H 0 0 0 0 0 0 4.4909 6.8744 -4.7987 H 0 0 0 0 0 0 8.2182 12.0504 -3.1787 H 0 0 0 0 0 0 6.7627 11.8580 -2.2091 H 0 0 0 0 0 0 8.1570 10.7775 -1.9657 H 0 0 0 0 0 0 1.3011 5.6319 -2.6414 H 0 0 0 0 0 0 -1.0383 2.0153 0.0735 N 0 3 0 0 0 0 -2.0368 1.8585 0.0620 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 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 61 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 61 2 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 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 35 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC00625974 > 23_R_35_25_22_24 > -21.4317 > 7.60906e-05 > 1 > 23_R_35_25_22_24 $$$$ ZINC00626077 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.2024 4.0622 1.7043 C 0 0 0 0 0 0 0.9290 3.4545 0.3244 C 0 0 0 0 0 0 1.1190 1.9502 0.3196 C 0 0 0 0 0 0 0.0367 1.0976 0.6135 C 0 0 0 0 0 0 0.2172 -0.2988 0.6120 C 0 0 0 0 0 0 1.4742 -0.8648 0.3208 C 0 0 0 0 0 0 2.5600 -0.0022 0.0276 C 0 0 0 0 0 0 2.3809 1.3950 0.0286 C 0 0 0 0 0 0 1.5577 -2.2397 0.3438 O 0 0 0 0 0 0 2.8125 -2.8423 0.0578 C 0 0 0 0 0 0 2.6184 -4.3611 0.1521 C 0 0 1 0 0 0 1.7421 -4.6470 -0.4333 H 0 0 0 0 0 0 3.8486 -5.1403 -0.3475 C 0 0 0 0 0 0 3.5851 -6.5626 -0.5632 N 0 0 0 0 0 0 3.3900 -7.2404 -1.7667 C 0 0 0 0 0 0 3.3170 -6.7352 -3.1374 C 0 0 0 0 0 0 3.3942 -5.5419 -3.4211 O 0 0 0 0 0 0 3.1445 -7.7008 -4.0589 N 0 0 0 0 0 0 3.0916 -7.4061 -5.0188 H 0 0 0 0 0 0 3.0246 -9.0360 -3.8379 C 0 0 0 0 0 0 2.8697 -9.7949 -4.7928 O 0 0 0 0 0 0 3.0804 -9.4793 -2.5435 N 0 0 0 0 0 0 3.2683 -8.5596 -1.4767 C 0 0 0 0 0 0 3.3499 -8.7759 -0.1068 N 0 0 0 0 0 0 3.5104 -7.5418 0.3684 C 0 0 0 0 0 0 3.5811 -7.2319 1.7105 N 0 0 0 0 0 0 3.5277 -8.0680 2.8940 C 0 0 0 0 0 0 3.6004 -7.2366 4.1809 C 0 0 0 0 0 0 3.5389 -8.1051 5.4222 C 0 0 0 0 0 0 2.2935 -8.4215 6.0048 C 0 0 0 0 0 0 2.2364 -9.2311 7.1559 C 0 0 0 0 0 0 3.4236 -9.7278 7.7281 C 0 0 0 0 0 0 4.6682 -9.4155 7.1478 C 0 0 0 0 0 0 4.7262 -8.6059 5.9966 C 0 0 0 0 0 0 2.9500 -10.9071 -2.2498 C 0 0 0 0 0 0 2.4044 -4.6583 1.5203 O 0 0 0 0 0 0 0.5302 3.6477 2.4561 H 0 0 0 0 0 0 2.2253 3.8636 2.0255 H 0 0 0 0 0 0 1.0610 5.1430 1.6897 H 0 0 0 0 0 0 1.5900 3.9037 -0.4180 H 0 0 0 0 0 0 -0.0882 3.6904 0.0087 H 0 0 0 0 0 0 -0.9352 1.5100 0.8425 H 0 0 0 0 0 0 -0.6191 -0.9441 0.8372 H 0 0 0 0 0 0 3.5427 -0.3838 -0.2017 H 0 0 0 0 0 0 3.2184 2.0402 -0.1938 H 0 0 0 0 0 0 3.1198 -2.5730 -0.9544 H 0 0 0 0 0 0 3.5864 -2.5059 0.7506 H 0 0 0 0 0 0 4.2197 -4.7036 -1.2723 H 0 0 0 0 0 0 4.6742 -5.0440 0.3592 H 0 0 0 0 0 0 3.3710 -6.2450 1.8733 H 0 0 0 0 0 0 2.6051 -8.6495 2.8700 H 0 0 0 0 0 0 4.3506 -8.7829 2.8562 H 0 0 0 0 0 0 4.5225 -6.6541 4.2008 H 0 0 0 0 0 0 2.7810 -6.5170 4.2114 H 0 0 0 0 0 0 1.3780 -8.0473 5.5694 H 0 0 0 0 0 0 1.2812 -9.4726 7.5990 H 0 0 0 0 0 0 3.3794 -10.3499 8.6102 H 0 0 0 0 0 0 5.5791 -9.7984 7.5846 H 0 0 0 0 0 0 5.6847 -8.3738 5.5550 H 0 0 0 0 0 0 1.9929 -11.2848 -2.6115 H 0 0 0 0 0 0 3.7444 -11.4707 -2.7404 H 0 0 0 0 0 0 3.0058 -11.1192 -1.1819 H 0 0 0 0 0 0 1.7114 -4.0769 1.8136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 36 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 23 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 20 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 24 25 2 0 0 0 25 26 1 0 0 0 26 27 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC00626077 > 11_R_36_10_13_12 > -43.1956 > 7.66573e-05 > 1 > 11_R_36_10_13_12 $$$$ ZINC00626077 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.9063 3.9391 2.0136 C 0 0 0 0 0 0 1.0875 3.5488 0.5429 C 0 0 0 0 0 0 1.2347 2.0495 0.3676 C 0 0 0 0 0 0 0.0971 1.2445 0.1630 C 0 0 0 0 0 0 0.2361 -0.1475 0.0049 C 0 0 0 0 0 0 1.5060 -0.7565 0.0500 C 0 0 0 0 0 0 2.6473 0.0583 0.2579 C 0 0 0 0 0 0 2.5092 1.4511 0.4162 C 0 0 0 0 0 0 1.5464 -2.1240 -0.1129 O 0 0 0 0 0 0 2.8102 -2.7691 -0.0682 C 0 0 0 0 0 0 2.5476 -4.2666 -0.2728 C 0 0 1 0 0 0 1.8934 -4.4013 -1.1364 H 0 0 0 0 0 0 3.8402 -5.0778 -0.4747 C 0 0 0 0 0 0 3.5938 -6.5326 -0.5801 N 0 0 0 0 0 0 3.3723 -7.2881 -1.7031 C 0 0 0 0 0 0 3.2704 -6.9191 -3.1451 C 0 0 0 0 0 0 3.3773 -5.7614 -3.5343 O 0 0 0 0 0 0 3.0467 -7.9641 -3.9621 N 0 0 0 0 0 0 2.9732 -7.7559 -4.9461 H 0 0 0 0 0 0 2.9019 -9.2670 -3.6180 C 0 0 0 0 0 0 2.7003 -10.1082 -4.4838 O 0 0 0 0 0 0 2.9876 -9.5954 -2.2924 N 0 0 0 0 0 0 3.2250 -8.5774 -1.3308 C 0 0 0 0 0 0 3.5427 -7.3723 0.4752 C 0 0 0 0 0 0 3.6623 -7.0165 1.7514 N 0 0 0 0 0 0 3.5892 -7.9051 2.9017 C 0 0 0 0 0 0 3.7503 -7.1477 4.2256 C 0 0 0 0 0 0 3.6674 -8.0914 5.4077 C 0 0 0 0 0 0 2.4203 -8.3687 6.0070 C 0 0 0 0 0 0 2.3425 -9.2537 7.0999 C 0 0 0 0 0 0 3.5099 -9.8643 7.5970 C 0 0 0 0 0 0 4.7560 -9.5889 7.0021 C 0 0 0 0 0 0 4.8355 -8.7041 5.9091 C 0 0 0 0 0 0 2.8310 -10.9951 -1.8834 C 0 0 0 0 0 0 1.8971 -4.7470 0.8859 O 0 0 0 0 0 0 0.0151 3.4749 2.4369 H 0 0 0 0 0 0 1.7623 3.6266 2.6123 H 0 0 0 0 0 0 0.8017 5.0190 2.1202 H 0 0 0 0 0 0 1.9651 4.0487 0.1308 H 0 0 0 0 0 0 0.2358 3.8989 -0.0421 H 0 0 0 0 0 0 -0.8861 1.6916 0.1282 H 0 0 0 0 0 0 -0.6438 -0.7535 -0.1525 H 0 0 0 0 0 0 3.6427 -0.3549 0.3017 H 0 0 0 0 0 0 3.3866 2.0609 0.5774 H 0 0 0 0 0 0 3.4410 -2.3913 -0.8749 H 0 0 0 0 0 0 3.3206 -2.5879 0.8797 H 0 0 0 0 0 0 4.3608 -4.7457 -1.3735 H 0 0 0 0 0 0 4.5348 -4.9040 0.3491 H 0 0 0 0 0 0 3.5300 -6.0308 1.9692 H 0 0 0 0 0 0 2.6286 -8.4232 2.8992 H 0 0 0 0 0 0 4.3679 -8.6658 2.8246 H 0 0 0 0 0 0 4.7079 -6.6253 4.2559 H 0 0 0 0 0 0 2.9778 -6.3836 4.3286 H 0 0 0 0 0 0 1.5181 -7.9020 5.6380 H 0 0 0 0 0 0 1.3880 -9.4610 7.5624 H 0 0 0 0 0 0 3.4502 -10.5393 8.4392 H 0 0 0 0 0 0 5.6517 -10.0533 7.3896 H 0 0 0 0 0 0 5.7983 -8.4966 5.4646 H 0 0 0 0 0 0 1.8490 -11.3718 -2.1773 H 0 0 0 0 0 0 3.5809 -11.6227 -2.3696 H 0 0 0 0 0 0 2.9299 -11.1420 -0.8086 H 0 0 0 0 0 0 1.1983 -4.1289 1.0758 H 0 0 0 0 0 0 3.3427 -8.6268 0.0324 N 0 3 0 0 0 0 3.2686 -9.4393 0.6290 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 35 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 24 63 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 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 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC00626077 > 11_R_35_10_13_12 > -23.4374 > 7.52421e-05 > 1 > 11_R_35_10_13_12 $$$$ ZINC00626080 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.8141 1.1217 -0.9716 C 0 0 0 0 0 0 0.0900 0.9376 0.2518 C 0 0 0 0 0 0 -0.5207 1.5372 1.5035 C 0 0 0 0 0 0 -0.2701 2.8820 1.8414 C 0 0 0 0 0 0 -0.8405 3.4418 3.0013 C 0 0 0 0 0 0 -1.6732 2.6599 3.8405 C 0 0 0 0 0 0 -1.9194 1.3172 3.4913 C 0 0 0 0 0 0 -1.3501 0.7563 2.3322 C 0 0 0 0 0 0 -2.2712 3.1229 4.9919 O 0 0 0 0 0 0 -2.0431 4.4730 5.3723 C 0 0 0 0 0 0 -2.8204 4.7156 6.6725 C 0 0 2 0 0 0 -3.8456 4.3611 6.5480 H 0 0 0 0 0 0 -2.8341 6.2008 7.0774 C 0 0 0 0 0 0 -3.8119 6.5078 8.1208 N 0 0 0 0 0 0 -5.0544 7.1292 7.9956 C 0 0 0 0 0 0 -5.7707 7.5833 6.8038 C 0 0 0 0 0 0 -5.3429 7.4320 5.6616 O 0 0 0 0 0 0 -6.9501 8.1719 7.0757 N 0 0 0 0 0 0 -7.4811 8.5057 6.2898 H 0 0 0 0 0 0 -7.5123 8.3601 8.2982 C 0 0 0 0 0 0 -8.6046 8.9183 8.3812 O 0 0 0 0 0 0 -6.8271 7.9106 9.3952 N 0 0 0 0 0 0 -5.5638 7.2779 9.2435 C 0 0 0 0 0 0 -4.7041 6.7462 10.1967 N 0 0 0 0 0 0 -3.7013 6.2844 9.4513 C 0 0 0 0 0 0 -2.6133 5.6019 9.9540 N 0 0 0 0 0 0 -2.2531 5.2321 11.3090 C 0 0 0 0 0 0 -0.9500 4.4240 11.3501 C 0 0 0 0 0 0 -0.5713 4.0290 12.7642 C 0 0 0 0 0 0 0.2441 4.8771 13.5428 C 0 0 0 0 0 0 0.5928 4.5113 14.8576 C 0 0 0 0 0 0 0.1271 3.2973 15.3986 C 0 0 0 0 0 0 -0.6886 2.4495 14.6246 C 0 0 0 0 0 0 -1.0378 2.8145 13.3098 C 0 0 0 0 0 0 -7.3911 8.0823 10.7348 C 0 0 0 0 0 0 -2.1678 3.9650 7.6809 O 0 0 0 0 0 0 -0.3605 0.6850 -1.8615 H 0 0 0 0 0 0 -1.7817 0.6421 -0.8206 H 0 0 0 0 0 0 -0.9934 2.1783 -1.1724 H 0 0 0 0 0 0 0.2815 -0.1235 0.4168 H 0 0 0 0 0 0 1.0621 1.3975 0.0690 H 0 0 0 0 0 0 0.3598 3.4911 1.2095 H 0 0 0 0 0 0 -0.6225 4.4753 3.2213 H 0 0 0 0 0 0 -2.5548 0.7106 4.1197 H 0 0 0 0 0 0 -1.5553 -0.2744 2.0817 H 0 0 0 0 0 0 -0.9795 4.6763 5.5119 H 0 0 0 0 0 0 -2.4178 5.1364 4.5907 H 0 0 0 0 0 0 -1.8474 6.5108 7.4250 H 0 0 0 0 0 0 -3.0335 6.8252 6.2090 H 0 0 0 0 0 0 -2.1482 5.0589 9.2236 H 0 0 0 0 0 0 -2.1569 6.1393 11.9067 H 0 0 0 0 0 0 -3.0708 4.6551 11.7430 H 0 0 0 0 0 0 -1.0469 3.5217 10.7445 H 0 0 0 0 0 0 -0.1349 5.0022 10.9129 H 0 0 0 0 0 0 0.6022 5.8120 13.1361 H 0 0 0 0 0 0 1.2164 5.1634 15.4517 H 0 0 0 0 0 0 0.3937 3.0177 16.4075 H 0 0 0 0 0 0 -1.0484 1.5194 15.0400 H 0 0 0 0 0 0 -1.6672 2.1604 12.7235 H 0 0 0 0 0 0 -7.5416 9.1405 10.9516 H 0 0 0 0 0 0 -8.3564 7.5801 10.8091 H 0 0 0 0 0 0 -6.7463 7.6743 11.5134 H 0 0 0 0 0 0 -2.0840 3.0805 7.3420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 36 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 23 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 20 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 24 25 2 0 0 0 25 26 1 0 0 0 26 27 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC00626080 > 11_S_36_10_13_12 > -43.1939 > 7.6988e-05 > 1 > 11_S_36_10_13_12 $$$$ ZINC00626080 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -0.3101 1.2322 -1.0124 C 0 0 0 0 0 0 0.1958 0.7417 0.3482 C 0 0 0 0 0 0 -0.5305 1.4116 1.4988 C 0 0 0 0 0 0 -0.0427 2.6173 2.0402 C 0 0 0 0 0 0 -0.7186 3.2432 3.1057 C 0 0 0 0 0 0 -1.8971 2.6679 3.6442 C 0 0 0 0 0 0 -2.3775 1.4633 3.0930 C 0 0 0 0 0 0 -1.7027 0.8371 2.0279 C 0 0 0 0 0 0 -2.6211 3.2086 4.6842 O 0 0 0 0 0 0 -2.1642 4.4226 5.2612 C 0 0 0 0 0 0 -3.1531 4.7784 6.3788 C 0 0 2 0 0 0 -4.1719 4.7035 5.9935 H 0 0 0 0 0 0 -2.9227 6.1874 6.9543 C 0 0 0 0 0 0 -3.8164 6.4956 8.0921 N 0 0 0 0 0 0 -5.0495 7.0956 8.0791 C 0 0 0 0 0 0 -5.9009 7.5933 6.9595 C 0 0 0 0 0 0 -5.5580 7.5038 5.7859 O 0 0 0 0 0 0 -7.0660 8.1350 7.3581 N 0 0 0 0 0 0 -7.6696 8.4851 6.6301 H 0 0 0 0 0 0 -7.5289 8.2611 8.6257 C 0 0 0 0 0 0 -8.6184 8.7801 8.8288 O 0 0 0 0 0 0 -6.7458 7.7936 9.6457 N 0 0 0 0 0 0 -5.4887 7.2017 9.3512 C 0 0 0 0 0 0 -3.5323 6.2083 9.3799 C 0 0 0 0 0 0 -2.4425 5.5768 9.8077 N 0 0 0 0 0 0 -2.1303 5.2415 11.1890 C 0 0 0 0 0 0 -0.7965 4.4942 11.3128 C 0 0 0 0 0 0 -0.4944 4.1530 12.7575 C 0 0 0 0 0 0 0.2289 5.0579 13.5634 C 0 0 0 0 0 0 0.5009 4.7440 14.9092 C 0 0 0 0 0 0 0.0514 3.5258 15.4538 C 0 0 0 0 0 0 -0.6694 2.6201 14.6520 C 0 0 0 0 0 0 -0.9424 2.9325 13.3060 C 0 0 0 0 0 0 -7.2173 7.9091 11.0297 C 0 0 0 0 0 0 -2.9765 3.8385 7.4189 O 0 0 0 0 0 0 0.2223 0.7401 -1.8267 H 0 0 0 0 0 0 -1.3732 1.0233 -1.1355 H 0 0 0 0 0 0 -0.1660 2.3074 -1.1220 H 0 0 0 0 0 0 0.0715 -0.3395 0.4231 H 0 0 0 0 0 0 1.2664 0.9312 0.4373 H 0 0 0 0 0 0 0.8528 3.0676 1.6364 H 0 0 0 0 0 0 -0.3083 4.1649 3.4872 H 0 0 0 0 0 0 -3.2757 1.0131 3.4892 H 0 0 0 0 0 0 -2.0897 -0.0845 1.6171 H 0 0 0 0 0 0 -1.1501 4.3245 5.6534 H 0 0 0 0 0 0 -2.1645 5.2089 4.5041 H 0 0 0 0 0 0 -1.8892 6.3021 7.2860 H 0 0 0 0 0 0 -3.0689 6.9423 6.1810 H 0 0 0 0 0 0 -1.9118 5.0528 9.1147 H 0 0 0 0 0 0 -2.0884 6.1546 11.7852 H 0 0 0 0 0 0 -2.9285 4.6216 11.6010 H 0 0 0 0 0 0 -0.8158 3.5726 10.7287 H 0 0 0 0 0 0 0.0206 5.0968 10.9128 H 0 0 0 0 0 0 0.5839 5.9935 13.1555 H 0 0 0 0 0 0 1.0600 5.4346 15.5244 H 0 0 0 0 0 0 0.2652 3.2830 16.4852 H 0 0 0 0 0 0 -1.0076 1.6825 15.0700 H 0 0 0 0 0 0 -1.4918 2.2269 12.6993 H 0 0 0 0 0 0 -7.4035 8.9545 11.2851 H 0 0 0 0 0 0 -8.1572 7.3683 11.1599 H 0 0 0 0 0 0 -6.5097 7.5161 11.7587 H 0 0 0 0 0 0 -2.9633 2.9811 7.0051 H 0 0 0 0 0 0 -4.5313 6.6544 10.1627 N 0 3 0 0 0 0 -4.5549 6.5615 11.1689 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 35 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 24 63 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 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 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC00626080 > 11_S_35_10_13_12 > -23.4355 > 7.76069e-05 > 1 > 11_S_35_10_13_12 $$$$ ZINC00626133 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.5071 3.8573 -12.0686 C 0 0 0 0 0 0 3.2942 3.7448 -11.1390 C 0 0 0 0 0 0 3.6530 3.1010 -9.8135 C 0 0 0 0 0 0 4.0730 3.8965 -8.7295 C 0 0 0 0 0 0 4.4096 3.2959 -7.5015 C 0 0 0 0 0 0 4.3344 1.8986 -7.3360 C 0 0 0 0 0 0 3.9135 1.1027 -8.4309 C 0 0 0 0 0 0 3.5766 1.7026 -9.6600 C 0 0 0 0 0 0 4.6834 1.3987 -6.1005 O 0 0 0 0 0 0 4.5986 -0.0034 -5.8949 C 0 0 0 0 0 0 5.0356 -0.2633 -4.4477 C 0 0 1 0 0 0 4.5246 0.4382 -3.7855 H 0 0 0 0 0 0 4.7421 -1.7069 -3.9853 C 0 0 0 0 0 0 5.5547 -2.0760 -2.8099 N 0 0 0 0 0 0 6.7855 -2.6824 -2.7840 C 0 0 0 0 0 0 7.6616 -3.2104 -3.8735 C 0 0 0 0 0 0 7.3125 -3.2564 -5.0483 O 0 0 0 0 0 0 8.8560 -3.6556 -3.4429 N 0 0 0 0 0 0 9.4800 -4.0071 -4.1521 H 0 0 0 0 0 0 9.3172 -3.6902 -2.1697 C 0 0 0 0 0 0 10.4373 -4.1259 -1.9369 O 0 0 0 0 0 0 8.4961 -3.2330 -1.1752 N 0 0 0 0 0 0 7.2194 -2.7070 -1.5068 C 0 0 0 0 0 0 5.2453 -1.7448 -1.5418 C 0 0 0 0 0 0 4.1321 -1.1177 -1.1633 N 0 0 0 0 0 0 3.7661 -0.6900 0.1742 C 0 0 0 0 0 0 2.4677 0.0808 0.1532 C 0 0 0 0 0 0 1.2857 -0.5007 0.6571 C 0 0 0 0 0 0 0.0741 0.2166 0.6162 C 0 0 0 0 0 0 0.0405 1.5138 0.0692 C 0 0 0 0 0 0 1.2184 2.0947 -0.4385 C 0 0 0 0 0 0 2.4307 1.3788 -0.3983 C 0 0 0 0 0 0 8.9599 -3.2620 0.2158 C 0 0 0 0 0 0 6.4291 -0.0167 -4.3669 O 0 0 0 0 0 0 4.2308 4.3222 -13.0152 H 0 0 0 0 0 0 5.2937 4.4628 -11.6174 H 0 0 0 0 0 0 4.9264 2.8754 -12.2896 H 0 0 0 0 0 0 2.5080 3.1630 -11.6222 H 0 0 0 0 0 0 2.8721 4.7342 -10.9575 H 0 0 0 0 0 0 4.1401 4.9697 -8.8367 H 0 0 0 0 0 0 4.7292 3.9168 -6.6777 H 0 0 0 0 0 0 3.8403 0.0288 -8.3606 H 0 0 0 0 0 0 3.2605 1.0845 -10.4881 H 0 0 0 0 0 0 5.2297 -0.5528 -6.5963 H 0 0 0 0 0 0 3.5666 -0.3305 -6.0338 H 0 0 0 0 0 0 4.9555 -2.4155 -4.7854 H 0 0 0 0 0 0 3.6844 -1.8353 -3.7497 H 0 0 0 0 0 0 3.4252 -0.8714 -1.8461 H 0 0 0 0 0 0 4.5447 -0.0495 0.5921 H 0 0 0 0 0 0 3.6676 -1.5559 0.8311 H 0 0 0 0 0 0 1.2967 -1.4965 1.0764 H 0 0 0 0 0 0 -0.8320 -0.2265 1.0051 H 0 0 0 0 0 0 -0.8896 2.0640 0.0404 H 0 0 0 0 0 0 1.1895 3.0913 -0.8563 H 0 0 0 0 0 0 3.3296 1.8331 -0.7896 H 0 0 0 0 0 0 9.2987 -4.2637 0.4894 H 0 0 0 0 0 0 9.8047 -2.5832 0.3488 H 0 0 0 0 0 0 8.1883 -2.9775 0.9300 H 0 0 0 0 0 0 6.5854 0.7796 -4.8643 H 0 0 0 0 0 0 6.2490 -2.1293 -0.7310 N 0 3 0 0 0 0 6.2774 -1.9799 0.2677 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 38 1 0 0 0 2 39 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 34 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 60 2 0 0 0 25 26 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 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 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC00626133 > 11_R_34_10_13_12 > -30.9785 > 9.3945e-05 > 1 > 11_R_34_10_13_12 $$$$ ZINC00626136 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.1565 4.2223 0.6143 C 0 0 0 0 0 0 0.9210 3.4285 -0.6750 C 0 0 0 0 0 0 1.1053 1.9378 -0.4653 C 0 0 0 0 0 0 0.0117 1.1344 -0.0875 C 0 0 0 0 0 0 0.1865 -0.2483 0.1111 C 0 0 0 0 0 0 1.4494 -0.8492 -0.0618 C 0 0 0 0 0 0 2.5471 -0.0353 -0.4389 C 0 0 0 0 0 0 2.3731 1.3482 -0.6380 C 0 0 0 0 0 0 1.5266 -2.2079 0.1529 O 0 0 0 0 0 0 2.7849 -2.8439 -0.0136 C 0 0 0 0 0 0 2.5672 -4.3343 0.2763 C 0 0 2 0 0 0 2.0200 -4.4420 1.2148 H 0 0 0 0 0 0 3.8859 -5.1267 0.3577 C 0 0 0 0 0 0 3.6640 -6.5883 0.4011 N 0 0 0 0 0 0 3.4209 -7.3864 1.4883 C 0 0 0 0 0 0 3.2927 -7.0726 2.9409 C 0 0 0 0 0 0 3.4072 -5.9326 3.3774 O 0 0 0 0 0 0 3.0384 -8.1460 3.7109 N 0 0 0 0 0 0 2.9459 -7.9754 4.7005 H 0 0 0 0 0 0 2.8854 -9.4323 3.3121 C 0 0 0 0 0 0 2.6544 -10.3044 4.1390 O 0 0 0 0 0 0 2.9967 -9.7094 1.9765 N 0 0 0 0 0 0 3.2654 -8.6570 1.0611 C 0 0 0 0 0 0 3.6274 -7.3827 -0.6895 C 0 0 0 0 0 0 3.7806 -6.9695 -1.9448 N 0 0 0 0 0 0 3.6821 -7.7514 -3.1632 C 0 0 0 0 0 0 3.6892 -6.8638 -4.3873 C 0 0 0 0 0 0 2.7263 -5.8399 -4.5203 C 0 0 0 0 0 0 2.7335 -5.0054 -5.6547 C 0 0 0 0 0 0 3.7025 -5.1914 -6.6593 C 0 0 0 0 0 0 4.6642 -6.2119 -6.5296 C 0 0 0 0 0 0 4.6584 -7.0474 -5.3955 C 0 0 0 0 0 0 2.8311 -11.0897 1.5093 C 0 0 0 0 0 0 1.7851 -4.8646 -0.7753 O 0 0 0 0 0 0 2.1689 4.0718 0.9901 H 0 0 0 0 0 0 1.0193 5.2905 0.4450 H 0 0 0 0 0 0 0.4610 3.9172 1.3967 H 0 0 0 0 0 0 1.6046 3.7713 -1.4529 H 0 0 0 0 0 0 -0.0857 3.6188 -1.0498 H 0 0 0 0 0 0 -0.9643 1.5762 0.0539 H 0 0 0 0 0 0 -0.6596 -0.8533 0.4016 H 0 0 0 0 0 0 3.5359 -0.4418 -0.5820 H 0 0 0 0 0 0 3.2186 1.9583 -0.9221 H 0 0 0 0 0 0 3.1789 -2.6966 -1.0212 H 0 0 0 0 0 0 3.5007 -2.4296 0.6987 H 0 0 0 0 0 0 4.5246 -4.8967 -0.4966 H 0 0 0 0 0 0 4.4552 -4.8316 1.2401 H 0 0 0 0 0 0 3.7704 -5.9715 -2.1305 H 0 0 0 0 0 0 4.5115 -8.4585 -3.2162 H 0 0 0 0 0 0 2.7564 -8.3291 -3.1659 H 0 0 0 0 0 0 1.9766 -5.6914 -3.7556 H 0 0 0 0 0 0 1.9948 -4.2231 -5.7579 H 0 0 0 0 0 0 3.7073 -4.5521 -7.5310 H 0 0 0 0 0 0 5.4063 -6.3527 -7.3028 H 0 0 0 0 0 0 5.4037 -7.8248 -5.3085 H 0 0 0 0 0 0 3.5538 -11.7485 1.9957 H 0 0 0 0 0 0 1.8337 -11.4595 1.7564 H 0 0 0 0 0 0 2.9642 -11.1977 0.4337 H 0 0 0 0 0 0 1.0724 -4.2491 -0.9135 H 0 0 0 0 0 0 3.4032 -8.6521 -0.3017 N 0 3 0 0 0 0 3.3266 -9.4412 -0.9280 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 38 1 0 0 0 2 39 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 34 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 60 2 0 0 0 25 26 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 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 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC00626136 > 11_S_34_10_13_12 > -31.1168 > 5.74893e-05 > 1 > 11_S_34_10_13_12 $$$$ ZINC00626142 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.2425 6.7245 -5.2423 C 0 0 0 0 0 0 4.7198 7.6482 -4.1382 C 0 0 0 0 0 0 5.5581 8.7374 -4.4552 C 0 0 0 0 0 0 6.0103 9.6017 -3.4421 C 0 0 0 0 0 0 5.6250 9.3782 -2.1085 C 0 0 0 0 0 0 4.7881 8.2925 -1.7872 C 0 0 0 0 0 0 4.3253 7.4151 -2.8008 C 0 0 0 0 0 0 3.5032 6.3333 -2.5645 O 0 0 0 0 0 0 3.0925 6.0757 -1.2304 C 0 0 0 0 0 0 2.1965 4.8318 -1.2789 C 0 0 1 0 0 0 2.6960 4.0521 -1.8573 H 0 0 0 0 0 0 1.8478 4.2925 0.1201 C 0 0 0 0 0 0 0.9062 3.1524 0.0778 N 0 0 0 0 0 0 1.1828 1.8102 0.0254 C 0 0 0 0 0 0 2.4724 1.0631 -0.0421 C 0 0 0 0 0 0 3.5582 1.6317 -0.0715 O 0 0 0 0 0 0 2.3284 -0.2741 -0.0742 N 0 0 0 0 0 0 3.1781 -0.8154 -0.1178 H 0 0 0 0 0 0 1.1727 -0.9821 -0.0608 C 0 0 0 0 0 0 1.2057 -2.2049 -0.0960 O 0 0 0 0 0 0 -0.0057 -0.2886 -0.0088 N 0 0 0 0 0 0 0.0162 1.1309 0.0326 C 0 0 0 0 0 0 -0.4376 3.2773 0.0798 C 0 0 0 0 0 0 -1.1061 4.4274 0.0768 N 0 0 0 0 0 0 -2.5534 4.5800 0.0591 C 0 0 0 0 0 0 -2.9768 6.0540 0.0409 C 0 0 0 0 0 0 -4.4856 6.1880 0.0190 C 0 0 0 0 0 0 -5.1751 6.2348 -1.2113 C 0 0 0 0 0 0 -6.5787 6.3497 -1.2309 C 0 0 0 0 0 0 -7.2975 6.4179 -0.0220 C 0 0 0 0 0 0 -6.6124 6.3727 1.2073 C 0 0 0 0 0 0 -5.2088 6.2578 1.2287 C 0 0 0 0 0 0 -1.2757 -1.0222 0.0023 C 0 0 0 0 0 0 0.9959 5.1984 -1.9274 O 0 0 0 0 0 0 3.1555 6.7559 -5.3157 H 0 0 0 0 0 0 4.6567 7.0084 -6.2100 H 0 0 0 0 0 0 4.5453 5.6985 -5.0325 H 0 0 0 0 0 0 5.8601 8.9167 -5.4772 H 0 0 0 0 0 0 6.6529 10.4352 -3.6888 H 0 0 0 0 0 0 5.9733 10.0422 -1.3304 H 0 0 0 0 0 0 4.5189 8.1598 -0.7513 H 0 0 0 0 0 0 2.5569 6.9260 -0.8035 H 0 0 0 0 0 0 3.9687 5.8757 -0.6110 H 0 0 0 0 0 0 1.4093 5.0796 0.7362 H 0 0 0 0 0 0 2.7522 3.9794 0.6429 H 0 0 0 0 0 0 -0.5894 5.2604 -0.1978 H 0 0 0 0 0 0 -2.9601 4.0789 -0.8211 H 0 0 0 0 0 0 -2.9820 4.0927 0.9365 H 0 0 0 0 0 0 -2.5874 6.5769 0.9161 H 0 0 0 0 0 0 -2.5642 6.5626 -0.8321 H 0 0 0 0 0 0 -4.6343 6.1889 -2.1457 H 0 0 0 0 0 0 -7.1058 6.3916 -2.1735 H 0 0 0 0 0 0 -8.3742 6.5114 -0.0378 H 0 0 0 0 0 0 -7.1654 6.4321 2.1340 H 0 0 0 0 0 0 -4.6941 6.2297 2.1785 H 0 0 0 0 0 0 -1.3745 -1.6294 -0.9001 H 0 0 0 0 0 0 -1.3198 -1.6991 0.8582 H 0 0 0 0 0 0 -2.1473 -0.3711 0.0559 H 0 0 0 0 0 0 1.2511 5.6833 -2.7060 H 0 0 0 0 0 0 -0.9951 2.0529 0.0770 N 0 3 0 0 0 0 -1.9904 1.8773 0.0795 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 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 8 9 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 22 2 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 1 0 0 0 21 33 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 60 2 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 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 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC00626142 > 10_R_34_9_12_11 > -23.2247 > 0.000119603 > 1 > 10_R_34_9_12_11 $$$$ ZINC00626144 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.0898 1.4717 -0.2728 C 0 0 0 0 0 0 0.1970 -0.0146 -0.1802 C 0 0 0 0 0 0 0.4114 -0.6051 1.0828 C 0 0 0 0 0 0 0.6768 -1.9824 1.1850 C 0 0 0 0 0 0 0.7282 -2.7730 0.0234 C 0 0 0 0 0 0 0.5153 -2.1880 -1.2395 C 0 0 0 0 0 0 0.2477 -0.7999 -1.3545 C 0 0 0 0 0 0 0.0309 -0.1558 -2.5546 O 0 0 0 0 0 0 0.0752 -0.9209 -3.7495 C 0 0 0 0 0 0 -0.1952 0.0518 -4.9042 C 0 0 2 0 0 0 -1.0782 0.6498 -4.6704 H 0 0 0 0 0 0 -0.3992 -0.6637 -6.2518 C 0 0 0 0 0 0 -0.5637 0.2764 -7.3821 N 0 0 0 0 0 0 -1.7183 0.8056 -7.8994 C 0 0 0 0 0 0 -3.1474 0.6550 -7.4984 C 0 0 0 0 0 0 -3.4909 -0.0318 -6.5427 O 0 0 0 0 0 0 -4.0073 1.3419 -8.2721 N 0 0 0 0 0 0 -4.9843 1.2642 -8.0345 H 0 0 0 0 0 0 -3.7150 2.1334 -9.3328 C 0 0 0 0 0 0 -4.6154 2.6972 -9.9402 O 0 0 0 0 0 0 -2.4009 2.2736 -9.6876 N 0 0 0 0 0 0 -1.3973 1.5935 -8.9475 C 0 0 0 0 0 0 0.4585 0.7810 -8.1045 C 0 0 0 0 0 0 1.7493 0.5460 -7.8846 N 0 0 0 0 0 0 2.8640 1.0971 -8.6408 C 0 0 0 0 0 0 4.2182 0.6259 -8.0963 C 0 0 0 0 0 0 5.3624 1.2145 -8.8958 C 0 0 0 0 0 0 5.8643 0.5312 -10.0239 C 0 0 0 0 0 0 6.9217 1.0840 -10.7722 C 0 0 0 0 0 0 7.4806 2.3204 -10.3962 C 0 0 0 0 0 0 6.9830 3.0041 -9.2703 C 0 0 0 0 0 0 5.9256 2.4528 -8.5208 C 0 0 0 0 0 0 -2.0474 3.1262 -10.8275 C 0 0 0 0 0 0 0.9284 0.9011 -5.0159 O 0 0 0 0 0 0 0.6903 1.9706 -0.8478 H 0 0 0 0 0 0 -1.0460 1.6408 -0.7682 H 0 0 0 0 0 0 -0.1333 1.9342 0.7136 H 0 0 0 0 0 0 0.3731 -0.0057 1.9811 H 0 0 0 0 0 0 0.8402 -2.4315 2.1545 H 0 0 0 0 0 0 0.9315 -3.8312 0.1025 H 0 0 0 0 0 0 0.5637 -2.8330 -2.1026 H 0 0 0 0 0 0 1.0403 -1.4159 -3.8742 H 0 0 0 0 0 0 -0.7024 -1.6863 -3.7217 H 0 0 0 0 0 0 0.4452 -1.3203 -6.4691 H 0 0 0 0 0 0 -1.2736 -1.3139 -6.2082 H 0 0 0 0 0 0 2.0009 0.1719 -6.9719 H 0 0 0 0 0 0 2.7747 0.8031 -9.6880 H 0 0 0 0 0 0 2.8225 2.1871 -8.6054 H 0 0 0 0 0 0 4.3337 0.9135 -7.0498 H 0 0 0 0 0 0 4.2876 -0.4628 -8.1272 H 0 0 0 0 0 0 5.4474 -0.4209 -10.3194 H 0 0 0 0 0 0 7.3097 0.5575 -11.6327 H 0 0 0 0 0 0 8.2957 2.7415 -10.9677 H 0 0 0 0 0 0 7.4180 3.9497 -8.9792 H 0 0 0 0 0 0 5.5561 2.9845 -7.6556 H 0 0 0 0 0 0 -2.5392 2.7736 -11.7367 H 0 0 0 0 0 0 -2.3776 4.1526 -10.6542 H 0 0 0 0 0 0 -0.9768 3.1557 -11.0259 H 0 0 0 0 0 0 1.1324 1.1906 -4.1322 H 0 0 0 0 0 0 -0.0347 1.5670 -9.0786 N 0 3 0 0 0 0 0.5297 2.0606 -9.7564 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 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 8 9 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 22 2 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 1 0 0 0 21 33 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 60 2 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 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 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC00626144 > 10_S_34_9_12_11 > -23.2247 > 9.73717e-05 > 1 > 10_S_34_9_12_11 $$$$ ZINC00626346 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -11.4529 6.3671 0.7233 C 0 0 0 0 0 0 -10.3760 5.5616 1.3002 N 0 0 0 0 0 0 -9.3848 5.0051 0.4476 C 0 0 0 0 0 0 -8.3990 4.2582 1.0004 C 0 0 0 0 0 0 -8.3035 4.0297 2.4407 C 0 0 0 0 0 0 -7.3930 3.3816 2.9584 O 0 0 0 0 0 0 -9.2997 4.6017 3.1421 N 0 0 0 0 0 0 -9.2841 4.4750 4.1395 H 0 0 0 0 0 0 -10.3237 5.3499 2.6528 C 0 0 0 0 0 0 -11.1620 5.8065 3.4277 O 0 0 0 0 0 0 -7.5649 3.8322 -0.0309 N 0 0 0 0 0 0 -8.1114 4.3896 -1.1362 C 0 0 0 0 0 0 -9.2212 5.0976 -0.9304 N 0 0 0 0 0 0 -7.5251 4.2191 -2.3762 N 0 0 0 0 0 0 -7.8724 4.7302 -3.6834 C 0 0 0 0 0 0 -6.8291 4.3557 -4.7143 C 0 0 0 0 0 0 -5.5188 4.8675 -4.6051 C 0 0 0 0 0 0 -4.5372 4.5050 -5.5479 C 0 0 0 0 0 0 -4.8633 3.6300 -6.6023 C 0 0 0 0 0 0 -6.1706 3.1176 -6.7135 C 0 0 0 0 0 0 -7.1526 3.4788 -5.7700 C 0 0 0 0 0 0 -6.3717 2.9952 0.0559 C 0 0 0 0 0 0 -5.0781 3.8147 0.2358 C 0 0 2 0 0 0 -4.9443 4.4528 -0.6396 H 0 0 0 0 0 0 -3.8450 2.9073 0.3924 C 0 0 0 0 0 0 -2.6970 3.6324 -0.0217 O 0 0 0 0 0 0 -1.4740 2.9919 -0.0410 C 0 0 0 0 0 0 -1.2829 1.6596 0.4063 C 0 0 0 0 0 0 -0.0104 1.0600 0.3554 C 0 0 0 0 0 0 1.0909 1.7789 -0.1414 C 0 0 0 0 0 0 0.9224 3.1040 -0.5872 C 0 0 0 0 0 0 -0.3587 3.7124 -0.5359 C 0 0 0 0 0 0 -0.5061 5.0445 -0.9850 C 0 0 0 0 0 0 0.6020 5.7597 -1.4791 C 0 0 0 0 0 0 1.8693 5.1497 -1.5290 C 0 0 0 0 0 0 2.0294 3.8239 -1.0833 C 0 0 0 0 0 0 -5.1974 4.6454 1.3772 O 0 0 0 0 0 0 -12.4247 5.9351 0.9653 H 0 0 0 0 0 0 -11.4237 7.3815 1.1229 H 0 0 0 0 0 0 -11.3839 6.4373 -0.3624 H 0 0 0 0 0 0 -6.6819 3.6698 -2.3997 H 0 0 0 0 0 0 -8.8516 4.3453 -3.9711 H 0 0 0 0 0 0 -7.9614 5.8164 -3.6331 H 0 0 0 0 0 0 -5.2660 5.5418 -3.7988 H 0 0 0 0 0 0 -3.5348 4.8998 -5.4633 H 0 0 0 0 0 0 -4.1107 3.3533 -7.3266 H 0 0 0 0 0 0 -6.4203 2.4469 -7.5230 H 0 0 0 0 0 0 -8.1526 3.0790 -5.8588 H 0 0 0 0 0 0 -6.3063 2.3876 -0.8473 H 0 0 0 0 0 0 -6.4952 2.2811 0.8694 H 0 0 0 0 0 0 -3.9520 2.0371 -0.2575 H 0 0 0 0 0 0 -3.7491 2.5499 1.4191 H 0 0 0 0 0 0 -2.0975 1.0712 0.7979 H 0 0 0 0 0 0 0.1216 0.0448 0.7000 H 0 0 0 0 0 0 2.0638 1.3102 -0.1763 H 0 0 0 0 0 0 -1.4715 5.5281 -0.9495 H 0 0 0 0 0 0 0.4777 6.7781 -1.8176 H 0 0 0 0 0 0 2.7191 5.6993 -1.9071 H 0 0 0 0 0 0 3.0059 3.3639 -1.1234 H 0 0 0 0 0 0 -5.4428 4.1141 2.1248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 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 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC00626346 > 23_R_37_25_22_24 > -34.7415 > 6.29502e-05 > 1 > 23_R_37_25_22_24 $$$$ ZINC00626346 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -11.0142 6.5378 0.9334 C 0 0 0 0 0 0 -10.0013 5.5778 1.3842 N 0 0 0 0 0 0 -9.1560 4.9190 0.4525 C 0 0 0 0 0 0 -8.2267 4.0304 0.8610 C 0 0 0 0 0 0 -8.0730 3.7374 2.3184 C 0 0 0 0 0 0 -7.2758 2.9132 2.7535 O 0 0 0 0 0 0 -8.9077 4.4406 3.1050 N 0 0 0 0 0 0 -8.8243 4.2790 4.0965 H 0 0 0 0 0 0 -9.8482 5.3373 2.7225 C 0 0 0 0 0 0 -10.5334 5.9018 3.5653 O 0 0 0 0 0 0 -7.5278 3.6011 -0.2392 N 0 0 0 0 0 0 -8.0501 4.2233 -1.3131 C 0 0 0 0 0 0 -7.6226 4.0766 -2.5667 N 0 0 0 0 0 0 -8.1027 4.7593 -3.7538 C 0 0 0 0 0 0 -7.2654 4.3940 -4.9564 C 0 0 0 0 0 0 -5.9387 4.8633 -5.0566 C 0 0 0 0 0 0 -5.1463 4.5096 -6.1660 C 0 0 0 0 0 0 -5.6771 3.6840 -7.1756 C 0 0 0 0 0 0 -6.9998 3.2112 -7.0759 C 0 0 0 0 0 0 -7.7935 3.5639 -5.9669 C 0 0 0 0 0 0 -6.3416 2.7242 -0.2850 C 0 0 0 0 0 0 -5.0317 3.5410 -0.2641 C 0 0 2 0 0 0 -4.8533 3.9608 -1.2559 H 0 0 0 0 0 0 -3.8168 2.7051 0.1578 C 0 0 0 0 0 0 -2.6689 3.4917 -0.1215 O 0 0 0 0 0 0 -1.4220 2.9684 0.1586 C 0 0 0 0 0 0 -1.2258 1.6923 0.7464 C 0 0 0 0 0 0 0.0716 1.2150 1.0107 C 0 0 0 0 0 0 1.1928 2.0013 0.6937 C 0 0 0 0 0 0 1.0190 3.2704 0.1094 C 0 0 0 0 0 0 -0.2873 3.7557 -0.1595 C 0 0 0 0 0 0 -0.4384 5.0322 -0.7484 C 0 0 0 0 0 0 0.6907 5.8132 -1.0634 C 0 0 0 0 0 0 1.9827 5.3256 -0.7928 C 0 0 0 0 0 0 2.1466 4.0561 -0.2075 C 0 0 0 0 0 0 -5.1599 4.6118 0.6558 O 0 0 0 0 0 0 -11.9940 6.2884 1.3468 H 0 0 0 0 0 0 -10.7621 7.5442 1.2738 H 0 0 0 0 0 0 -11.1212 6.5698 -0.1501 H 0 0 0 0 0 0 -6.8647 3.4385 -2.7783 H 0 0 0 0 0 0 -9.1459 4.4985 -3.9402 H 0 0 0 0 0 0 -8.0560 5.8406 -3.6127 H 0 0 0 0 0 0 -5.5230 5.4982 -4.2873 H 0 0 0 0 0 0 -4.1311 4.8722 -6.2465 H 0 0 0 0 0 0 -5.0697 3.4141 -8.0283 H 0 0 0 0 0 0 -7.4041 2.5775 -7.8528 H 0 0 0 0 0 0 -8.8056 3.1912 -5.9013 H 0 0 0 0 0 0 -6.3936 2.0899 -1.1713 H 0 0 0 0 0 0 -6.3832 2.0463 0.5674 H 0 0 0 0 0 0 -3.7796 1.7847 -0.4277 H 0 0 0 0 0 0 -3.8772 2.4383 1.2148 H 0 0 0 0 0 0 -2.0533 1.0523 1.0091 H 0 0 0 0 0 0 0.2090 0.2416 1.4592 H 0 0 0 0 0 0 2.1850 1.6260 0.9009 H 0 0 0 0 0 0 -1.4210 5.4224 -0.9652 H 0 0 0 0 0 0 0.5668 6.7875 -1.5137 H 0 0 0 0 0 0 2.8493 5.9244 -1.0344 H 0 0 0 0 0 0 3.1425 3.6896 -0.0039 H 0 0 0 0 0 0 -4.2789 4.9374 0.8091 H 0 0 0 0 0 0 -9.0503 5.0291 -0.9093 N 0 3 0 0 0 0 -9.5948 5.6262 -1.5155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 60 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 60 2 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 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 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 36 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 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 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 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC00626346 > 22_R_36_24_21_23 > -20.5497 > 0.000133567 > 1 > 22_R_36_24_21_23 $$$$ ZINC00627952 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 -6.7215 6.1966 0.2947 C 0 0 0 0 0 0 -5.9622 6.6933 -0.9486 C 0 0 0 0 0 0 -5.9141 8.2273 -0.9769 C 0 0 0 0 0 0 -4.5425 6.1026 -1.0426 C 0 0 0 0 0 0 -4.5752 4.6483 -1.0746 N 0 0 0 0 0 0 -3.4888 3.8743 -1.1772 C 0 0 0 0 0 0 -2.3494 4.3351 -1.2326 O 0 0 0 0 0 0 -3.7507 2.3887 -1.1445 C 0 0 0 0 0 0 -4.8899 1.8794 -1.8153 C 0 0 0 0 0 0 -5.1805 0.5028 -1.8105 C 0 0 0 0 0 0 -4.3258 -0.3893 -1.1425 C 0 0 0 0 0 0 -3.1803 0.0947 -0.4868 C 0 0 0 0 0 0 -2.8806 1.4785 -0.4741 C 0 0 0 0 0 0 -1.6911 1.9454 0.1522 N 0 0 0 0 0 0 -1.1168 1.5049 1.2832 C 0 0 0 0 0 0 -1.5793 0.6119 1.9919 O 0 0 0 0 0 0 0.1784 2.1986 1.7066 C 0 0 0 0 0 0 1.3758 1.6294 1.0942 N 0 0 0 0 0 0 2.1880 0.8637 1.8475 C 0 0 0 0 0 0 2.9059 1.4323 2.9205 C 0 0 0 0 0 0 3.7640 0.6354 3.7021 C 0 0 0 0 0 0 3.9082 -0.7414 3.4256 C 0 0 0 0 0 0 3.1793 -1.3112 2.3604 C 0 0 0 0 0 0 2.3228 -0.5138 1.5780 C 0 0 0 0 0 0 4.8345 -1.6092 4.2663 C 0 0 0 0 0 0 6.2960 -1.1540 4.1420 C 0 0 0 0 0 0 4.3778 -1.6640 5.7317 C 0 0 0 0 0 0 1.5429 1.8268 -0.6225 S 0 0 0 0 0 0 1.0969 0.5599 -1.2200 O 0 0 0 0 0 0 0.8728 3.0972 -0.9403 O 0 0 0 0 0 0 3.3104 2.0170 -0.8474 C 0 0 0 0 0 0 3.8939 3.2914 -0.7093 C 0 0 0 0 0 0 5.2870 3.4408 -0.8648 C 0 0 0 0 0 0 6.0874 2.3166 -1.1545 C 0 0 0 0 0 0 5.4988 1.0424 -1.2904 C 0 0 0 0 0 0 4.1059 0.8909 -1.1372 C 0 0 0 0 0 0 -7.7154 6.6418 0.3510 H 0 0 0 0 0 0 -6.8564 5.1150 0.2874 H 0 0 0 0 0 0 -6.1914 6.4572 1.2116 H 0 0 0 0 0 0 -6.5200 6.3721 -1.8301 H 0 0 0 0 0 0 -5.4190 8.5898 -1.8786 H 0 0 0 0 0 0 -6.9172 8.6549 -0.9620 H 0 0 0 0 0 0 -5.3711 8.6247 -0.1186 H 0 0 0 0 0 0 -3.9368 6.4278 -0.1943 H 0 0 0 0 0 0 -4.0407 6.4650 -1.9422 H 0 0 0 0 0 0 -5.4651 4.1887 -0.9707 H 0 0 0 0 0 0 -5.5490 2.5434 -2.3552 H 0 0 0 0 0 0 -6.0528 0.1290 -2.3274 H 0 0 0 0 0 0 -4.5372 -1.4486 -1.1419 H 0 0 0 0 0 0 -2.5232 -0.6135 -0.0019 H 0 0 0 0 0 0 -1.2465 2.7414 -0.2979 H 0 0 0 0 0 0 0.1158 3.2613 1.4713 H 0 0 0 0 0 0 0.2388 2.1429 2.7941 H 0 0 0 0 0 0 2.8112 2.4852 3.1413 H 0 0 0 0 0 0 4.3119 1.0868 4.5158 H 0 0 0 0 0 0 3.2670 -2.3645 2.1378 H 0 0 0 0 0 0 1.7616 -0.9677 0.7732 H 0 0 0 0 0 0 4.7808 -2.6268 3.8759 H 0 0 0 0 0 0 6.9617 -1.8139 4.6988 H 0 0 0 0 0 0 6.6190 -1.1638 3.1004 H 0 0 0 0 0 0 6.4384 -0.1428 4.5235 H 0 0 0 0 0 0 3.3534 -2.0307 5.8058 H 0 0 0 0 0 0 5.0094 -2.3338 6.3155 H 0 0 0 0 0 0 4.4126 -0.6821 6.2037 H 0 0 0 0 0 0 3.2674 4.1429 -0.4857 H 0 0 0 0 0 0 5.7404 4.4163 -0.7617 H 0 0 0 0 0 0 7.1557 2.4316 -1.2728 H 0 0 0 0 0 0 6.1139 0.1817 -1.5107 H 0 0 0 0 0 0 3.6415 -0.0800 -1.2337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 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 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 53 1 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 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 58 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 62 1 0 0 0 27 63 1 0 0 0 27 64 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 69 1 0 0 0 M END > ZINC00627952 > -16.2768 > 8.50254e-05 > 1 $$$$ ZINC00628060 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 3.1890 1.3060 -1.4477 C 0 0 0 0 0 0 2.5141 1.6764 -2.7737 C 0 0 0 0 0 0 0.9979 1.5902 -2.6947 C 0 0 0 0 0 0 0.3409 0.4470 -3.1958 C 0 0 0 0 0 0 -1.0663 0.3400 -3.1321 C 0 0 0 0 0 0 -1.8096 -0.8246 -3.6383 C 0 0 0 0 0 0 -3.1519 -0.8497 -3.5303 C 0 0 0 0 0 0 -3.9236 0.2548 -2.9165 C 0 0 0 0 0 0 -5.1474 0.2169 -2.8176 O 0 0 0 0 0 0 -3.1942 1.3188 -2.4626 O 0 0 0 0 0 0 -1.8205 1.3857 -2.5549 C 0 0 0 0 0 0 -1.1650 2.5260 -2.0519 C 0 0 0 0 0 0 0.2393 2.6419 -2.1295 C 0 0 0 0 0 0 0.8709 3.7364 -1.5942 O 0 0 0 0 0 0 0.8112 4.9231 -2.2283 C 0 0 0 0 0 0 0.2494 5.1516 -3.3011 O 0 0 0 0 0 0 1.6009 5.9823 -1.4616 C 0 0 1 0 0 0 1.3967 5.8549 -0.3973 H 0 0 0 0 0 0 3.1161 5.8109 -1.6844 C 0 0 0 0 0 0 3.9964 6.6448 -0.8039 C 0 0 0 0 0 0 4.7711 7.6744 -1.2139 C 0 0 0 0 0 0 5.4525 8.1984 -0.1335 N 0 0 0 0 0 0 6.0962 8.9722 -0.2167 H 0 0 0 0 0 0 5.1504 7.5301 1.0344 C 0 0 0 0 0 0 4.2122 6.5296 0.6361 C 0 0 0 0 0 0 3.7108 5.6805 1.6510 C 0 0 0 0 0 0 4.1244 5.8191 2.9920 C 0 0 0 0 0 0 5.0562 6.8130 3.3503 C 0 0 0 0 0 0 5.5737 7.6760 2.3670 C 0 0 0 0 0 0 1.1779 7.3242 -1.8637 N 0 0 2 0 0 0 -0.0745 8.0532 -0.9554 S 0 0 0 0 0 0 -0.4418 9.2872 -1.6624 O 0 0 0 0 0 0 -1.0741 7.0109 -0.6774 O 0 0 0 0 0 0 0.7486 8.4878 0.5749 C 0 0 0 0 0 0 0.3216 7.9209 1.7915 C 0 0 0 0 0 0 0.9868 8.2563 2.9876 C 0 0 0 0 0 0 2.0754 9.1541 2.9632 C 0 0 0 0 0 0 2.4961 9.7190 1.7400 C 0 0 0 0 0 0 1.8341 9.3828 0.5428 C 0 0 0 0 0 0 2.7931 9.5067 4.2490 C 0 0 0 0 0 0 -1.0397 -1.9711 -4.2734 C 0 0 0 0 0 0 4.2740 1.3696 -1.5321 H 0 0 0 0 0 0 2.8795 1.9759 -0.6449 H 0 0 0 0 0 0 2.9368 0.2880 -1.1492 H 0 0 0 0 0 0 2.8745 1.0178 -3.5648 H 0 0 0 0 0 0 2.8042 2.6842 -3.0729 H 0 0 0 0 0 0 0.9292 -0.3482 -3.6279 H 0 0 0 0 0 0 -3.7183 -1.6931 -3.8953 H 0 0 0 0 0 0 -1.7463 3.3212 -1.6073 H 0 0 0 0 0 0 3.4029 4.7721 -1.5134 H 0 0 0 0 0 0 3.3617 6.0187 -2.7269 H 0 0 0 0 0 0 4.8352 8.0169 -2.2373 H 0 0 0 0 0 0 2.9974 4.9129 1.3916 H 0 0 0 0 0 0 3.7246 5.1586 3.7478 H 0 0 0 0 0 0 5.3707 6.9144 4.3785 H 0 0 0 0 0 0 6.2853 8.4418 2.6362 H 0 0 0 0 0 0 0.8591 7.2783 -2.8328 H 0 0 0 0 0 0 -0.5116 7.2336 1.8012 H 0 0 0 0 0 0 0.6600 7.8205 3.9207 H 0 0 0 0 0 0 3.3341 10.4000 1.7106 H 0 0 0 0 0 0 2.1544 9.7966 -0.4021 H 0 0 0 0 0 0 2.2717 10.3142 4.7633 H 0 0 0 0 0 0 2.8372 8.6442 4.9147 H 0 0 0 0 0 0 3.8160 9.8279 4.0504 H 0 0 0 0 0 0 -0.3395 -2.4048 -3.5587 H 0 0 0 0 0 0 -1.7099 -2.7646 -4.6057 H 0 0 0 0 0 0 -0.4812 -1.6219 -5.1424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 11 1 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 48 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 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 30 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 52 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 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 61 1 0 0 0 40 62 1 0 0 0 40 63 1 0 0 0 40 64 1 0 0 0 41 65 1 0 0 0 41 66 1 0 0 0 41 67 1 0 0 0 M END > ZINC00628060 > 17_R_30_15_19_18 > -16.4567 > 7.54058e-05 > 1 > 17_R_30_15_19_18 > 30_R_31_17_57 $$$$ ZINC00628259 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 0.1619 -4.8854 -0.6811 C 0 0 0 0 0 0 -0.2633 -6.2469 -1.2519 C 0 0 0 0 0 0 0.2356 -6.4954 -2.6878 C 0 0 1 0 0 0 1.3280 -6.4511 -2.6726 H 0 0 0 0 0 0 -0.1815 -7.8817 -3.2008 C 0 0 0 0 0 0 -0.2686 -5.4560 -3.5792 N 0 0 0 0 0 0 0.3910 -4.9614 -4.6344 C 0 0 0 0 0 0 1.4788 -5.3859 -5.0229 O 0 0 0 0 0 0 -0.2546 -3.7705 -5.2906 C 0 0 0 0 0 0 -1.6311 -3.8298 -5.6099 C 0 0 0 0 0 0 -2.2698 -2.7508 -6.2475 C 0 0 0 0 0 0 -1.5329 -1.6022 -6.5823 C 0 0 0 0 0 0 -0.1622 -1.5291 -6.2749 C 0 0 0 0 0 0 0.4910 -2.6004 -5.6169 C 0 0 0 0 0 0 1.8750 -2.5419 -5.2776 N 0 0 0 0 0 0 2.6434 -1.4765 -5.0009 C 0 0 0 0 0 0 2.2753 -0.3074 -5.1044 O 0 0 0 0 0 0 4.0460 -1.7743 -4.4670 C 0 0 0 0 0 0 4.2017 -1.4885 -3.0445 N 0 0 0 0 0 0 4.8577 -0.3709 -2.6808 C 0 0 0 0 0 0 4.1847 0.8692 -2.6730 C 0 0 0 0 0 0 4.8545 2.0423 -2.2773 C 0 0 0 0 0 0 6.2076 1.9741 -1.8936 C 0 0 0 0 0 0 6.8878 0.7412 -1.9148 C 0 0 0 0 0 0 6.2208 -0.4443 -2.3114 C 0 0 0 0 0 0 6.8380 -1.6759 -2.3794 O 0 0 0 0 0 0 8.0580 -1.8493 -1.6772 C 0 0 0 0 0 0 4.1175 3.3655 -2.2633 C 0 0 0 0 0 0 3.4038 -2.5332 -1.9107 S 0 0 0 0 0 0 4.3926 -2.8467 -0.8689 O 0 0 0 0 0 0 2.7689 -3.6047 -2.6934 O 0 0 0 0 0 0 2.1347 -1.4783 -1.2129 C 0 0 0 0 0 0 0.8784 -1.3846 -1.8434 C 0 0 0 0 0 0 -0.1107 -0.5368 -1.3064 C 0 0 0 0 0 0 0.1604 0.2114 -0.1424 C 0 0 0 0 0 0 1.4194 0.1151 0.4856 C 0 0 0 0 0 0 2.4104 -0.7315 -0.0509 C 0 0 0 0 0 0 1.2471 -4.7773 -0.6969 H 0 0 0 0 0 0 -0.2631 -4.0569 -1.2470 H 0 0 0 0 0 0 -0.1644 -4.7779 0.3534 H 0 0 0 0 0 0 -1.3499 -6.3331 -1.2117 H 0 0 0 0 0 0 0.1245 -7.0320 -0.6009 H 0 0 0 0 0 0 -1.2658 -7.9875 -3.2415 H 0 0 0 0 0 0 0.2105 -8.0626 -4.2027 H 0 0 0 0 0 0 0.2064 -8.6702 -2.5552 H 0 0 0 0 0 0 -1.1244 -4.9931 -3.3205 H 0 0 0 0 0 0 -2.2030 -4.7184 -5.3836 H 0 0 0 0 0 0 -3.3207 -2.8091 -6.4929 H 0 0 0 0 0 0 -2.0153 -0.7750 -7.0826 H 0 0 0 0 0 0 0.3755 -0.6365 -6.5588 H 0 0 0 0 0 0 2.2892 -3.4394 -5.0407 H 0 0 0 0 0 0 4.7596 -1.1880 -5.0474 H 0 0 0 0 0 0 4.3084 -2.8181 -4.6449 H 0 0 0 0 0 0 3.1453 0.9186 -2.9653 H 0 0 0 0 0 0 6.7338 2.8673 -1.5888 H 0 0 0 0 0 0 7.9284 0.7299 -1.6314 H 0 0 0 0 0 0 8.8715 -1.3002 -2.1523 H 0 0 0 0 0 0 7.9684 -1.5371 -0.6356 H 0 0 0 0 0 0 8.3262 -2.9056 -1.6822 H 0 0 0 0 0 0 3.5554 3.4733 -1.3354 H 0 0 0 0 0 0 4.8102 4.2035 -2.3464 H 0 0 0 0 0 0 3.4173 3.4244 -3.0974 H 0 0 0 0 0 0 0.6831 -1.9573 -2.7376 H 0 0 0 0 0 0 -1.0731 -0.4573 -1.7914 H 0 0 0 0 0 0 -0.5978 0.8636 0.2675 H 0 0 0 0 0 0 1.6271 0.6920 1.3753 H 0 0 0 0 0 0 3.3831 -0.8094 0.4137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 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 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 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 54 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 M END > ZINC00628259 > 3_R_6_2_5_4 > -13.394 > 6.27324e-05 > 1 > 3_R_6_2_5_4 $$$$ ZINC00628689 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -0.9707 10.9459 5.0873 C 0 0 0 0 0 0 -1.5744 9.7998 4.2740 C 0 0 0 0 0 0 -0.7706 8.6449 4.4652 O 0 0 0 0 0 0 -1.1184 7.4890 3.8017 C 0 0 0 0 0 0 -0.2800 6.3744 3.9762 C 0 0 0 0 0 0 -0.5566 5.1520 3.3359 C 0 0 0 0 0 0 -1.6865 5.0031 2.4932 C 0 0 0 0 0 0 -2.5280 6.1297 2.3299 C 0 0 0 0 0 0 -2.2521 7.3543 2.9676 C 0 0 0 0 0 0 -1.9802 3.8185 1.8836 N 0 0 0 0 0 0 -1.6146 2.5533 2.5350 C 0 0 0 0 0 0 -0.2358 1.9788 2.1865 C 0 0 0 0 0 0 0.6282 1.9273 3.0604 O 0 0 0 0 0 0 -0.0662 1.5485 0.9287 N 0 0 0 0 0 0 1.0527 0.8981 0.3330 C 0 0 0 0 0 0 2.3735 1.1867 0.7562 C 0 0 0 0 0 0 3.4789 0.5779 0.1356 C 0 0 0 0 0 0 3.2822 -0.3243 -0.9230 C 0 0 0 0 0 0 1.9773 -0.6105 -1.3636 C 0 0 0 0 0 0 0.8538 -0.0021 -0.7550 C 0 0 0 0 0 0 -0.5203 -0.3628 -1.2564 C 0 0 0 0 0 0 -1.4412 -0.6151 -0.4815 O 0 0 0 0 0 0 -0.6563 -0.3160 -2.5891 N 0 0 0 0 0 0 -1.8387 -0.6832 -3.3646 C 0 0 1 0 0 0 -2.5878 0.0789 -3.1399 H 0 0 0 0 0 0 -1.5191 -0.6042 -4.8632 C 0 0 0 0 0 0 -2.4433 -2.0390 -3.0084 C 0 0 0 0 0 0 -1.6201 -3.1770 -2.8549 C 0 0 0 0 0 0 -2.1867 -4.4280 -2.5423 C 0 0 0 0 0 0 -3.5806 -4.5504 -2.3866 C 0 0 0 0 0 0 -4.4072 -3.4215 -2.5441 C 0 0 0 0 0 0 -3.8402 -2.1703 -2.8560 C 0 0 0 0 0 0 -2.8121 3.6557 0.3528 S 0 0 0 0 0 0 -2.6556 4.9206 -0.3745 O 0 0 0 0 0 0 -2.3727 2.3909 -0.2487 O 0 0 0 0 0 0 -4.5493 3.4674 0.8554 C 0 0 0 0 0 0 -0.9409 10.6972 6.1483 H 0 0 0 0 0 0 0.0488 11.1573 4.7644 H 0 0 0 0 0 0 -1.5558 11.8582 4.9719 H 0 0 0 0 0 0 -1.6026 10.0742 3.2182 H 0 0 0 0 0 0 -2.5962 9.6120 4.6074 H 0 0 0 0 0 0 0.5919 6.4590 4.6081 H 0 0 0 0 0 0 0.1348 4.3431 3.5068 H 0 0 0 0 0 0 -3.4051 6.0829 1.7053 H 0 0 0 0 0 0 -2.9287 8.1770 2.7969 H 0 0 0 0 0 0 -2.3572 1.7934 2.2900 H 0 0 0 0 0 0 -1.6815 2.6630 3.6181 H 0 0 0 0 0 0 -0.9102 1.5939 0.3598 H 0 0 0 0 0 0 2.5591 1.8866 1.5577 H 0 0 0 0 0 0 4.4784 0.8056 0.4765 H 0 0 0 0 0 0 4.1317 -0.7990 -1.3929 H 0 0 0 0 0 0 1.8417 -1.3203 -2.1668 H 0 0 0 0 0 0 0.1571 -0.0199 -3.1023 H 0 0 0 0 0 0 -0.7758 -1.3476 -5.1530 H 0 0 0 0 0 0 -2.4148 -0.7878 -5.4578 H 0 0 0 0 0 0 -1.1404 0.3802 -5.1396 H 0 0 0 0 0 0 -0.5502 -3.0913 -2.9720 H 0 0 0 0 0 0 -1.5515 -5.2930 -2.4189 H 0 0 0 0 0 0 -4.0152 -5.5092 -2.1434 H 0 0 0 0 0 0 -5.4765 -3.5144 -2.4220 H 0 0 0 0 0 0 -4.4826 -1.3096 -2.9712 H 0 0 0 0 0 0 -4.8624 4.3363 1.4271 H 0 0 0 0 0 0 -5.1531 3.3822 -0.0457 H 0 0 0 0 0 0 -4.6536 2.5634 1.4504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 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 53 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 35 2 0 0 0 33 36 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC00628689 > 24_S_23_27_26_25 > -65.123 > 8.8638e-05 > 1 > 24_S_23_27_26_25 $$$$ ZINC00628695 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 2.1968 5.7287 -0.8482 C 0 0 0 0 0 0 2.1020 4.3335 -0.2284 C 0 0 0 0 0 0 0.8947 3.7300 -0.6696 O 0 0 0 0 0 0 0.6143 2.4476 -0.2520 C 0 0 0 0 0 0 -0.5631 1.8581 -0.7446 C 0 0 0 0 0 0 -0.9292 0.5509 -0.3731 C 0 0 0 0 0 0 -0.1232 -0.2133 0.5067 C 0 0 0 0 0 0 1.0561 0.3907 1.0032 C 0 0 0 0 0 0 1.4254 1.6975 0.6308 C 0 0 0 0 0 0 -0.4773 -1.4705 0.8951 N 0 0 0 0 0 0 -1.8968 -1.8051 1.0597 C 0 0 0 0 0 0 -2.6139 -2.3766 -0.1675 C 0 0 0 0 0 0 -3.5355 -1.7433 -0.6832 O 0 0 0 0 0 0 -2.1956 -3.5602 -0.6311 N 0 0 0 0 0 0 -2.8760 -4.3419 -1.5948 C 0 0 0 0 0 0 -2.3218 -4.4124 -2.8899 C 0 0 0 0 0 0 -2.9524 -5.1706 -3.8933 C 0 0 0 0 0 0 -4.1362 -5.8730 -3.6040 C 0 0 0 0 0 0 -4.6864 -5.8214 -2.3086 C 0 0 0 0 0 0 -4.0665 -5.0625 -1.2884 C 0 0 0 0 0 0 -4.6651 -5.0661 0.0929 C 0 0 0 0 0 0 -3.9758 -5.2722 1.0913 O 0 0 0 0 0 0 -5.9779 -4.8015 0.1377 N 0 0 0 0 0 0 -6.7540 -4.5034 1.3389 C 0 0 2 0 0 0 -6.7862 -5.4298 1.9153 H 0 0 0 0 0 0 -8.1940 -4.1412 0.9511 C 0 0 0 0 0 0 -6.1357 -3.4260 2.2277 C 0 0 0 0 0 0 -5.7726 -2.1744 1.6833 C 0 0 0 0 0 0 -5.2083 -1.1773 2.5016 C 0 0 0 0 0 0 -5.0009 -1.4255 3.8717 C 0 0 0 0 0 0 -5.3610 -2.6710 4.4216 C 0 0 0 0 0 0 -5.9288 -3.6673 3.6028 C 0 0 0 0 0 0 0.6413 -2.7608 1.2676 S 0 0 0 0 0 0 -0.0353 -4.0235 0.9462 O 0 0 0 0 0 0 1.9274 -2.4225 0.6471 O 0 0 0 0 0 0 0.8031 -2.6457 3.0748 C 0 0 0 0 0 0 1.3515 6.3473 -0.5464 H 0 0 0 0 0 0 3.1113 6.2336 -0.5373 H 0 0 0 0 0 0 2.1979 5.6714 -1.9369 H 0 0 0 0 0 0 2.1118 4.4142 0.8597 H 0 0 0 0 0 0 2.9617 3.7361 -0.5363 H 0 0 0 0 0 0 -1.1933 2.4155 -1.4219 H 0 0 0 0 0 0 -1.8385 0.1549 -0.7958 H 0 0 0 0 0 0 1.7078 -0.1392 1.6791 H 0 0 0 0 0 0 2.3398 2.0997 1.0378 H 0 0 0 0 0 0 -2.0108 -2.5318 1.8650 H 0 0 0 0 0 0 -2.4440 -0.9268 1.4031 H 0 0 0 0 0 0 -1.3998 -3.9817 -0.1546 H 0 0 0 0 0 0 -1.4141 -3.8729 -3.1205 H 0 0 0 0 0 0 -2.5248 -5.2133 -4.8844 H 0 0 0 0 0 0 -4.6159 -6.4606 -4.3737 H 0 0 0 0 0 0 -5.5808 -6.3885 -2.0950 H 0 0 0 0 0 0 -6.4127 -4.6154 -0.7507 H 0 0 0 0 0 0 -8.8060 -3.9916 1.8414 H 0 0 0 0 0 0 -8.2328 -3.2200 0.3687 H 0 0 0 0 0 0 -8.6598 -4.9325 0.3633 H 0 0 0 0 0 0 -5.9177 -1.9780 0.6302 H 0 0 0 0 0 0 -4.9337 -0.2244 2.0724 H 0 0 0 0 0 0 -4.5686 -0.6608 4.5004 H 0 0 0 0 0 0 -5.2022 -2.8640 5.4726 H 0 0 0 0 0 0 -6.1962 -4.6212 4.0335 H 0 0 0 0 0 0 -0.1657 -2.8279 3.5337 H 0 0 0 0 0 0 1.5085 -3.4087 3.3979 H 0 0 0 0 0 0 1.1746 -1.6618 3.3464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 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 53 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 35 2 0 0 0 33 36 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC00628695 > 24_R_23_27_26_25 > -65.6692 > 9.12287e-05 > 1 > 24_R_23_27_26_25 $$$$ ZINC00628792 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -5.3678 11.2916 3.1290 C 0 0 0 0 0 0 -5.2442 9.8715 2.6166 C 0 0 0 0 0 0 -6.2312 8.9161 2.9417 C 0 0 0 0 0 0 -6.1188 7.5950 2.4646 C 0 0 0 0 0 0 -5.0190 7.2359 1.6618 C 0 0 0 0 0 0 -4.0318 8.1837 1.3307 C 0 0 0 0 0 0 -4.1451 9.5040 1.8102 C 0 0 0 0 0 0 -4.8971 5.5689 1.0188 S 0 0 0 0 0 0 -5.6978 4.6575 1.8485 O 0 0 0 0 0 0 -3.4957 5.2704 0.6863 O 0 0 0 0 0 0 -5.7243 5.6592 -0.5027 N 0 0 0 0 0 0 -5.2611 4.7502 -1.5471 C 0 0 0 0 0 0 -5.4668 3.2692 -1.2240 C 0 0 0 0 0 0 -6.5095 2.7187 -1.5760 O 0 0 0 0 0 0 -4.4662 2.6537 -0.5743 N 0 0 0 0 0 0 -4.3893 1.2993 -0.1443 C 0 0 0 0 0 0 -5.5412 0.6436 0.3538 C 0 0 0 0 0 0 -5.4704 -0.6780 0.8278 C 0 0 0 0 0 0 -4.2415 -1.3581 0.8270 C 0 0 0 0 0 0 -3.0862 -0.7153 0.3459 C 0 0 0 0 0 0 -3.1406 0.6094 -0.1537 C 0 0 0 0 0 0 -1.8722 1.2510 -0.6609 C 0 0 0 0 0 0 -1.6446 2.4515 -0.5144 O 0 0 0 0 0 0 -1.0510 0.4394 -1.3368 N 0 0 0 0 0 0 0.2005 0.8647 -1.9451 C 0 0 0 0 0 0 0.9242 -0.3150 -2.6216 C 0 0 0 0 0 0 0.0613 -0.9879 -3.7040 C 0 0 0 0 0 0 2.2700 0.1372 -3.2054 C 0 0 0 0 0 0 -6.9190 6.2543 -0.6615 C 0 0 0 0 0 0 -6.9838 7.5983 -1.0850 C 0 0 0 0 0 0 -8.2334 8.2263 -1.2522 C 0 0 0 0 0 0 -9.4203 7.5112 -1.0055 C 0 0 0 0 0 0 -9.3594 6.1669 -0.5932 C 0 0 0 0 0 0 -8.1109 5.5380 -0.4232 C 0 0 0 0 0 0 -10.6194 8.1170 -1.1656 F 0 0 0 0 0 0 -5.8693 11.3139 4.0972 H 0 0 0 0 0 0 -4.3860 11.7505 3.2503 H 0 0 0 0 0 0 -5.9455 11.8959 2.4292 H 0 0 0 0 0 0 -7.0774 9.1907 3.5555 H 0 0 0 0 0 0 -6.8703 6.8555 2.7017 H 0 0 0 0 0 0 -3.1965 7.8902 0.7115 H 0 0 0 0 0 0 -3.3863 10.2306 1.5565 H 0 0 0 0 0 0 -4.2049 4.9352 -1.7450 H 0 0 0 0 0 0 -5.7756 4.9642 -2.4850 H 0 0 0 0 0 0 -3.6323 3.2088 -0.4019 H 0 0 0 0 0 0 -6.4923 1.1556 0.3907 H 0 0 0 0 0 0 -6.3597 -1.1614 1.2050 H 0 0 0 0 0 0 -4.1842 -2.3685 1.2058 H 0 0 0 0 0 0 -2.1483 -1.2502 0.3778 H 0 0 0 0 0 0 -1.3425 -0.5159 -1.4645 H 0 0 0 0 0 0 -0.0051 1.6535 -2.6717 H 0 0 0 0 0 0 0.8360 1.3069 -1.1750 H 0 0 0 0 0 0 1.1402 -1.0620 -1.8556 H 0 0 0 0 0 0 0.6001 -1.8068 -4.1820 H 0 0 0 0 0 0 -0.8573 -1.4072 -3.2938 H 0 0 0 0 0 0 -0.2185 -0.2785 -4.4838 H 0 0 0 0 0 0 2.9076 0.5729 -2.4352 H 0 0 0 0 0 0 2.8136 -0.7012 -3.6421 H 0 0 0 0 0 0 2.1339 0.8871 -3.9856 H 0 0 0 0 0 0 -6.0771 8.1537 -1.2757 H 0 0 0 0 0 0 -8.2861 9.2567 -1.5701 H 0 0 0 0 0 0 -10.2713 5.6190 -0.4083 H 0 0 0 0 0 0 -8.0697 4.5049 -0.1055 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 29 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 49 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 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 M END > ZINC00628792 > -19.5587 > 0.000103973 > 1 $$$$ ZINC00629922 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -3.6628 1.8487 5.1368 C 0 0 0 0 0 0 -3.2522 1.0651 3.9685 N 0 0 0 0 0 0 -2.2217 1.5606 3.1356 C 0 0 0 0 0 0 -1.8480 0.8296 2.0631 C 0 0 0 0 0 0 -2.4843 -0.4391 1.7145 C 0 0 0 0 0 0 -2.1394 -1.0604 0.7030 O 0 0 0 0 0 0 -3.4585 -0.8421 2.5813 N 0 0 0 0 0 0 -3.8615 -0.1312 3.6932 C 0 0 0 0 0 0 -4.7531 -0.5609 4.4316 O 0 0 0 0 0 0 -4.1508 -2.1193 2.3203 C 0 0 0 0 0 0 -0.8260 1.5267 1.4162 N 0 0 0 0 0 0 -0.6857 2.6513 2.1560 C 0 0 0 0 0 0 -1.4816 2.7334 3.2197 N 0 0 0 0 0 0 0.2307 3.6283 1.8080 N 0 0 0 0 0 0 0.5352 4.8985 2.4421 C 0 0 0 0 0 0 1.5948 5.6921 1.6665 C 0 0 0 0 0 0 1.9093 7.0167 2.3329 C 0 0 0 0 0 0 1.1688 8.1707 1.9999 C 0 0 0 0 0 0 1.4587 9.4008 2.6215 C 0 0 0 0 0 0 2.4887 9.4818 3.5784 C 0 0 0 0 0 0 3.2283 8.3315 3.9146 C 0 0 0 0 0 0 2.9392 7.1008 3.2936 C 0 0 0 0 0 0 -0.0807 1.1419 0.2199 C 0 0 0 0 0 0 -0.7357 1.6329 -1.0880 C 0 0 1 0 0 0 -0.7178 2.7240 -1.1001 H 0 0 0 0 0 0 0.0034 1.0974 -2.3277 C 0 0 0 0 0 0 -0.2198 1.9856 -3.4128 O 0 0 0 0 0 0 0.3537 1.6921 -4.6301 C 0 0 0 0 0 0 1.1644 0.5583 -4.8821 C 0 0 0 0 0 0 1.7122 0.3403 -6.1618 C 0 0 0 0 0 0 1.4614 1.2511 -7.2170 C 0 0 0 0 0 0 0.6549 2.3758 -6.9608 C 0 0 0 0 0 0 0.1071 2.5934 -5.6826 C 0 0 0 0 0 0 1.9562 1.1157 -8.4952 O 0 0 0 0 0 0 2.7574 -0.0196 -8.7876 C 0 0 0 0 0 0 -2.0871 1.2121 -1.1354 O 0 0 0 0 0 0 -4.7203 2.1073 5.0693 H 0 0 0 0 0 0 -3.5123 1.2756 6.0525 H 0 0 0 0 0 0 -3.1037 2.7792 5.2357 H 0 0 0 0 0 0 -4.0595 -2.7846 3.1805 H 0 0 0 0 0 0 -5.2140 -1.9424 2.1498 H 0 0 0 0 0 0 -3.7785 -2.6721 1.4569 H 0 0 0 0 0 0 0.7387 3.4603 0.9562 H 0 0 0 0 0 0 -0.3858 5.4780 2.5239 H 0 0 0 0 0 0 0.8748 4.7089 3.4614 H 0 0 0 0 0 0 2.5158 5.1136 1.5825 H 0 0 0 0 0 0 1.2539 5.8838 0.6480 H 0 0 0 0 0 0 0.3740 8.1173 1.2696 H 0 0 0 0 0 0 0.8892 10.2825 2.3653 H 0 0 0 0 0 0 2.7098 10.4254 4.0559 H 0 0 0 0 0 0 4.0167 8.3930 4.6507 H 0 0 0 0 0 0 3.5095 6.2228 3.5607 H 0 0 0 0 0 0 0.0393 0.0591 0.2102 H 0 0 0 0 0 0 0.9333 1.5346 0.2980 H 0 0 0 0 0 0 1.0759 1.0703 -2.1279 H 0 0 0 0 0 0 -0.3178 0.0811 -2.5634 H 0 0 0 0 0 0 1.3826 -0.1640 -4.1114 H 0 0 0 0 0 0 2.3229 -0.5369 -6.3085 H 0 0 0 0 0 0 0.4533 3.0787 -7.7557 H 0 0 0 0 0 0 -0.5115 3.4612 -5.5071 H 0 0 0 0 0 0 3.0613 0.0148 -9.8337 H 0 0 0 0 0 0 3.6642 -0.0341 -8.1815 H 0 0 0 0 0 0 2.2046 -0.9476 -8.6354 H 0 0 0 0 0 0 -2.1245 0.2731 -0.9947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 10 41 1 0 0 0 10 42 1 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 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 1 0 0 0 16 46 1 0 0 0 16 47 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 36 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC00629922 > 24_S_36_26_23_25 > -6.04608 > 8.228e-05 > 1 > 24_S_36_26_23_25 $$$$ ZINC00629922 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -3.7291 1.9866 4.6717 C 0 0 0 0 0 0 -3.1475 1.1812 3.5903 N 0 0 0 0 0 0 -1.9935 1.6266 2.9072 C 0 0 0 0 0 0 -1.4399 0.8941 1.9243 C 0 0 0 0 0 0 -2.0484 -0.4148 1.5369 C 0 0 0 0 0 0 -1.5138 -1.1208 0.6816 O 0 0 0 0 0 0 -3.1875 -0.7423 2.2151 N 0 0 0 0 0 0 -3.7507 0.0090 3.2213 C 0 0 0 0 0 0 -4.7756 -0.3529 3.7967 O 0 0 0 0 0 0 -3.8696 -2.0067 1.8717 C 0 0 0 0 0 0 -0.3777 1.5992 1.4086 N 0 0 0 0 0 0 -0.2875 2.7499 2.1010 C 0 0 0 0 0 0 0.6104 3.7141 1.8938 N 0 0 0 0 0 0 0.6838 4.9763 2.6173 C 0 0 0 0 0 0 1.8222 5.8711 2.1105 C 0 0 0 0 0 0 1.8721 7.1751 2.8793 C 0 0 0 0 0 0 1.1304 8.2897 2.4332 C 0 0 0 0 0 0 1.1694 9.4989 3.1541 C 0 0 0 0 0 0 1.9489 9.5984 4.3225 C 0 0 0 0 0 0 2.6912 8.4886 4.7696 C 0 0 0 0 0 0 2.6534 7.2786 4.0500 C 0 0 0 0 0 0 0.4597 1.2675 0.2389 C 0 0 0 0 0 0 -0.1228 1.8577 -1.0647 C 0 0 1 0 0 0 0.1463 2.9135 -1.1318 H 0 0 0 0 0 0 0.3719 1.1268 -2.3198 C 0 0 0 0 0 0 -0.0106 1.9225 -3.4314 O 0 0 0 0 0 0 0.3189 1.4821 -4.6943 C 0 0 0 0 0 0 0.9987 0.2698 -4.9678 C 0 0 0 0 0 0 1.2938 -0.1014 -6.2947 C 0 0 0 0 0 0 0.9159 0.7314 -7.3757 C 0 0 0 0 0 0 0.2409 1.9346 -7.0979 C 0 0 0 0 0 0 -0.0546 2.3060 -5.7730 C 0 0 0 0 0 0 1.1633 0.4475 -8.7002 O 0 0 0 0 0 0 1.8407 -0.7606 -9.0142 C 0 0 0 0 0 0 -1.5373 1.7633 -1.0411 O 0 0 0 0 0 0 -4.7165 2.3538 4.3843 H 0 0 0 0 0 0 -3.8540 1.3868 5.5760 H 0 0 0 0 0 0 -3.1211 2.8491 4.9418 H 0 0 0 0 0 0 -4.9227 -1.8294 1.6444 H 0 0 0 0 0 0 -3.4562 -2.5280 1.0065 H 0 0 0 0 0 0 -3.8267 -2.7014 2.7123 H 0 0 0 0 0 0 1.3081 3.6074 1.1678 H 0 0 0 0 0 0 -0.2633 5.5093 2.5151 H 0 0 0 0 0 0 0.8290 4.7783 3.6808 H 0 0 0 0 0 0 2.7846 5.3663 2.2103 H 0 0 0 0 0 0 1.6964 6.0929 1.0493 H 0 0 0 0 0 0 0.5324 8.2287 1.5351 H 0 0 0 0 0 0 0.6060 10.3543 2.8090 H 0 0 0 0 0 0 1.9826 10.5285 4.8723 H 0 0 0 0 0 0 3.2943 8.5696 5.6628 H 0 0 0 0 0 0 3.2323 6.4364 4.4011 H 0 0 0 0 0 0 0.5361 0.1827 0.1688 H 0 0 0 0 0 0 1.4777 1.6215 0.4072 H 0 0 0 0 0 0 1.4594 1.0381 -2.2925 H 0 0 0 0 0 0 -0.0525 0.1222 -2.3768 H 0 0 0 0 0 0 1.3070 -0.3998 -4.1802 H 0 0 0 0 0 0 1.8124 -1.0334 -6.4584 H 0 0 0 0 0 0 -0.0527 2.5789 -7.9140 H 0 0 0 0 0 0 -0.5730 3.2347 -5.5866 H 0 0 0 0 0 0 1.9571 -0.8368 -10.0953 H 0 0 0 0 0 0 2.8381 -0.7848 -8.5733 H 0 0 0 0 0 0 1.2760 -1.6326 -8.6818 H 0 0 0 0 0 0 -1.8290 1.9292 -1.9320 H 0 0 0 0 0 0 -1.2644 2.7804 3.0251 N 0 3 0 0 0 0 -1.4297 3.5480 3.6615 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 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 64 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 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 64 2 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 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 35 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC00629922 > 23_S_35_25_22_24 > 13.059 > 7.12813e-05 > 1 > 23_S_35_25_22_24 $$$$ ZINC00629927 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.8389 3.7127 0.1007 C 0 0 0 0 0 0 -1.5067 3.1023 0.0770 N 0 0 0 0 0 0 -0.3663 3.9391 0.0919 C 0 0 0 0 0 0 0.8590 3.3680 0.0701 C 0 0 0 0 0 0 1.0483 1.9196 0.0076 C 0 0 0 0 0 0 2.1796 1.4328 -0.0590 O 0 0 0 0 0 0 -0.1083 1.1945 0.0169 N 0 0 0 0 0 0 -1.3754 1.7389 0.0493 C 0 0 0 0 0 0 -2.3766 1.0161 0.0503 O 0 0 0 0 0 0 -0.0181 -0.2785 -0.0253 C 0 0 0 0 0 0 1.8004 4.3986 0.1182 N 0 0 0 0 0 0 1.0454 5.5212 0.1004 C 0 0 0 0 0 0 -0.2710 5.3246 0.1176 N 0 0 0 0 0 0 1.6440 6.7625 0.0461 N 0 0 0 0 0 0 1.0822 8.0991 0.0152 C 0 0 0 0 0 0 2.1731 9.1721 -0.0907 C 0 0 0 0 0 0 1.5909 10.5714 -0.1295 C 0 0 0 0 0 0 1.2545 11.1651 -1.3644 C 0 0 0 0 0 0 0.7104 12.4638 -1.3999 C 0 0 0 0 0 0 0.5001 13.1731 -0.2016 C 0 0 0 0 0 0 0.8330 12.5825 1.0329 C 0 0 0 0 0 0 1.3771 11.2839 1.0693 C 0 0 0 0 0 0 3.2581 4.3085 0.1996 C 0 0 0 0 0 0 3.9571 4.5463 -1.1508 C 0 0 2 0 0 0 3.4443 3.9817 -1.9322 H 0 0 0 0 0 0 5.4355 4.1374 -1.1225 C 0 0 0 0 0 0 5.9164 4.2032 -2.4582 O 0 0 0 0 0 0 7.2323 3.8728 -2.6953 C 0 0 0 0 0 0 8.1489 3.4673 -1.6944 C 0 0 0 0 0 0 9.4797 3.1483 -2.0295 C 0 0 0 0 0 0 9.9228 3.2277 -3.3722 C 0 0 0 0 0 0 9.0076 3.6308 -4.3626 C 0 0 0 0 0 0 7.6780 3.9494 -4.0284 C 0 0 0 0 0 0 11.2030 2.9351 -3.7873 O 0 0 0 0 0 0 12.1467 2.5211 -2.8104 C 0 0 0 0 0 0 3.9216 5.9303 -1.4501 O 0 0 0 0 0 0 -3.4154 3.4057 -0.7729 H 0 0 0 0 0 0 -3.3843 3.4015 0.9925 H 0 0 0 0 0 0 -2.8019 4.8023 0.1017 H 0 0 0 0 0 0 -0.5449 -0.7169 0.8240 H 0 0 0 0 0 0 -0.4843 -0.6579 -0.9360 H 0 0 0 0 0 0 0.9980 -0.6744 0.0009 H 0 0 0 0 0 0 2.6042 6.6943 -0.2959 H 0 0 0 0 0 0 0.3968 8.1708 -0.8304 H 0 0 0 0 0 0 0.4863 8.2504 0.9162 H 0 0 0 0 0 0 2.8585 9.0965 0.7546 H 0 0 0 0 0 0 2.7724 9.0130 -0.9883 H 0 0 0 0 0 0 1.4094 10.6259 -2.2880 H 0 0 0 0 0 0 0.4527 12.9153 -2.3470 H 0 0 0 0 0 0 0.0816 14.1687 -0.2291 H 0 0 0 0 0 0 0.6694 13.1251 1.9526 H 0 0 0 0 0 0 1.6265 10.8362 2.0207 H 0 0 0 0 0 0 3.6093 5.0273 0.9416 H 0 0 0 0 0 0 3.5343 3.3372 0.6041 H 0 0 0 0 0 0 6.0062 4.7891 -0.4580 H 0 0 0 0 0 0 5.5258 3.1130 -0.7565 H 0 0 0 0 0 0 7.8589 3.3907 -0.6582 H 0 0 0 0 0 0 10.1428 2.8441 -1.2346 H 0 0 0 0 0 0 9.3312 3.6952 -5.3911 H 0 0 0 0 0 0 6.9927 4.2550 -4.8052 H 0 0 0 0 0 0 11.8333 1.5991 -2.3188 H 0 0 0 0 0 0 13.1037 2.3270 -3.2946 H 0 0 0 0 0 0 12.3087 3.2953 -2.0593 H 0 0 0 0 0 0 4.4437 6.0475 -2.2360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 10 41 1 0 0 0 10 42 1 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 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 1 0 0 0 16 46 1 0 0 0 16 47 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 36 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC00629927 > 24_R_36_26_23_25 > -12.415 > 8.13809e-05 > 1 > 24_R_36_26_23_25 $$$$ ZINC00629927 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -2.8422 4.0748 0.0024 C 0 0 0 0 0 0 -1.5628 3.3539 0.0179 N 0 0 0 0 0 0 -0.3413 4.0634 0.0679 C 0 0 0 0 0 0 0.8384 3.4159 0.0849 C 0 0 0 0 0 0 0.8712 1.9257 0.0300 C 0 0 0 0 0 0 1.9530 1.3395 0.0169 O 0 0 0 0 0 0 -0.3525 1.3222 -0.0080 N 0 0 0 0 0 0 -1.5592 1.9850 -0.0159 C 0 0 0 0 0 0 -2.6261 1.3753 -0.0536 O 0 0 0 0 0 0 -0.4065 -0.1530 -0.0532 C 0 0 0 0 0 0 1.8452 4.3487 0.1383 N 0 0 0 0 0 0 1.2593 5.5637 0.1162 C 0 0 0 0 0 0 1.8969 6.7315 0.1053 N 0 0 0 0 0 0 1.2771 8.0478 0.0606 C 0 0 0 0 0 0 2.3176 9.1746 0.0417 C 0 0 0 0 0 0 1.6490 10.5330 -0.0075 C 0 0 0 0 0 0 1.3472 11.1297 -1.2502 C 0 0 0 0 0 0 0.7167 12.3882 -1.2953 C 0 0 0 0 0 0 0.3856 13.0542 -0.0997 C 0 0 0 0 0 0 0.6865 12.4622 1.1420 C 0 0 0 0 0 0 1.3170 11.2037 1.1889 C 0 0 0 0 0 0 3.3086 4.1353 0.1923 C 0 0 0 0 0 0 3.9460 4.0523 -1.2064 C 0 0 2 0 0 0 3.5508 3.1836 -1.7368 H 0 0 0 0 0 0 5.4769 3.9615 -1.1613 C 0 0 0 0 0 0 5.9063 3.6797 -2.4849 O 0 0 0 0 0 0 7.2570 3.5452 -2.7195 C 0 0 0 0 0 0 8.2588 3.6685 -1.7255 C 0 0 0 0 0 0 9.6195 3.5157 -2.0584 C 0 0 0 0 0 0 10.0072 3.2363 -3.3913 C 0 0 0 0 0 0 9.0075 3.1143 -4.3743 C 0 0 0 0 0 0 7.6483 3.2666 -4.0428 C 0 0 0 0 0 0 11.3103 3.0722 -3.8045 O 0 0 0 0 0 0 12.3428 3.1857 -2.8360 C 0 0 0 0 0 0 3.6062 5.2261 -1.9160 O 0 0 0 0 0 0 -3.4072 3.8331 -0.9006 H 0 0 0 0 0 0 -3.4558 3.7855 0.8584 H 0 0 0 0 0 0 -2.7290 5.1576 0.0351 H 0 0 0 0 0 0 -0.9833 -0.5421 0.7881 H 0 0 0 0 0 0 -0.8957 -0.4886 -0.9696 H 0 0 0 0 0 0 0.5654 -0.6482 -0.0176 H 0 0 0 0 0 0 2.8832 6.7210 -0.1433 H 0 0 0 0 0 0 0.6503 8.1236 -0.8296 H 0 0 0 0 0 0 0.6259 8.1737 0.9272 H 0 0 0 0 0 0 2.9546 9.1254 0.9265 H 0 0 0 0 0 0 2.9782 9.0748 -0.8212 H 0 0 0 0 0 0 1.6012 10.6313 -2.1748 H 0 0 0 0 0 0 0.4913 12.8476 -2.2473 H 0 0 0 0 0 0 -0.0933 14.0226 -0.1350 H 0 0 0 0 0 0 0.4379 12.9784 2.0584 H 0 0 0 0 0 0 1.5477 10.7625 2.1480 H 0 0 0 0 0 0 3.7563 4.9461 0.7697 H 0 0 0 0 0 0 3.5107 3.2262 0.7595 H 0 0 0 0 0 0 5.9130 4.8896 -0.7867 H 0 0 0 0 0 0 5.7789 3.1485 -0.4986 H 0 0 0 0 0 0 8.0157 3.8799 -0.6962 H 0 0 0 0 0 0 10.3501 3.6176 -1.2708 H 0 0 0 0 0 0 9.2902 2.9005 -5.3948 H 0 0 0 0 0 0 6.9004 3.1670 -4.8154 H 0 0 0 0 0 0 12.2405 2.4323 -2.0538 H 0 0 0 0 0 0 13.3074 3.0294 -3.3189 H 0 0 0 0 0 0 12.3581 4.1782 -2.3837 H 0 0 0 0 0 0 4.1361 5.2242 -2.7070 H 0 0 0 0 0 0 -0.0760 5.4067 0.0982 N 0 3 0 0 0 0 -0.7406 6.1682 0.0802 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 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 64 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 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 64 2 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 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 35 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC00629927 > 23_R_35_25_22_24 > 12.6469 > 7.32327e-05 > 1 > 23_R_35_25_22_24 $$$$ ZINC00633094 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.8540 1.3574 -0.1732 C 0 0 0 0 0 0 0.3255 -0.0574 -0.0350 C 0 0 0 0 0 0 0.1971 -0.6364 1.2447 C 0 0 0 0 0 0 -0.2931 -1.9476 1.3823 C 0 0 0 0 0 0 -0.6557 -2.6825 0.2392 C 0 0 0 0 0 0 -0.5287 -2.1078 -1.0401 C 0 0 0 0 0 0 -0.0360 -0.7867 -1.1903 C 0 0 0 0 0 0 0.1195 -0.1559 -2.4064 O 0 0 0 0 0 0 -0.2769 -0.8419 -3.5839 C 0 0 0 0 0 0 -0.0244 0.0706 -4.7965 C 0 0 1 0 0 0 0.9241 0.5942 -4.6632 H 0 0 0 0 0 0 0.0315 -0.7350 -6.1103 C 0 0 0 0 0 0 0.1470 0.1179 -7.2896 N 0 0 0 0 0 0 -0.8752 0.6538 -8.0698 C 0 0 0 0 0 0 -2.3263 0.5438 -7.9281 C 0 0 0 0 0 0 -2.8677 -0.0940 -7.0254 O 0 0 0 0 0 0 -3.0086 1.2110 -8.8774 N 0 0 0 0 0 0 -4.0124 1.1694 -8.8280 H 0 0 0 0 0 0 -2.4918 1.9503 -9.8942 C 0 0 0 0 0 0 -3.2504 2.5046 -10.6867 O 0 0 0 0 0 0 -1.1278 2.0432 -9.9915 N 0 0 0 0 0 0 -0.2946 1.3814 -9.0504 C 0 0 0 0 0 0 1.0896 1.3466 -8.9364 N 0 0 0 0 0 0 1.2867 0.5844 -7.8540 C 0 0 0 0 0 0 2.8774 0.2001 -7.2080 S 0 0 0 0 0 0 3.8717 1.2854 -8.2836 C 0 0 0 0 0 0 5.3748 1.2359 -7.9894 C 0 0 0 0 0 0 5.8110 0.4925 -7.1087 O 0 0 0 0 0 0 6.2576 2.1154 -8.8126 C 0 0 0 0 0 0 5.7464 2.9569 -9.8320 C 0 0 0 0 0 0 6.6130 3.7719 -10.5872 C 0 0 0 0 0 0 7.9972 3.7566 -10.3346 C 0 0 0 0 0 0 8.5163 2.9250 -9.3255 C 0 0 0 0 0 0 7.6512 2.1098 -8.5698 C 0 0 0 0 0 0 -0.5196 2.8317 -11.0639 C 0 0 0 0 0 0 -1.0636 1.0316 -4.8824 O 0 0 0 0 0 0 1.7751 1.3581 -0.7564 H 0 0 0 0 0 0 0.1241 1.9818 -0.6894 H 0 0 0 0 0 0 1.0627 1.8075 0.7972 H 0 0 0 0 0 0 0.4740 -0.0771 2.1265 H 0 0 0 0 0 0 -0.3903 -2.3885 2.3640 H 0 0 0 0 0 0 -1.0318 -3.6897 0.3434 H 0 0 0 0 0 0 -0.8161 -2.7055 -1.8906 H 0 0 0 0 0 0 0.3324 -1.7425 -3.6776 H 0 0 0 0 0 0 -1.3237 -1.1471 -3.5388 H 0 0 0 0 0 0 0.8779 -1.4224 -6.0879 H 0 0 0 0 0 0 -0.8476 -1.3700 -6.2140 H 0 0 0 0 0 0 3.7081 0.9974 -9.3218 H 0 0 0 0 0 0 3.5223 2.3107 -8.1633 H 0 0 0 0 0 0 4.6906 2.9963 -10.0559 H 0 0 0 0 0 0 6.2152 4.4110 -11.3625 H 0 0 0 0 0 0 8.6609 4.3822 -10.9143 H 0 0 0 0 0 0 9.5789 2.9111 -9.1292 H 0 0 0 0 0 0 8.0650 1.4757 -7.7971 H 0 0 0 0 0 0 -0.8470 2.4675 -12.0387 H 0 0 0 0 0 0 -0.8142 3.8784 -10.9781 H 0 0 0 0 0 0 0.5694 2.7912 -11.0460 H 0 0 0 0 0 0 -1.8906 0.5798 -4.9913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 36 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 22 2 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 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 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 27 28 2 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 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC00633094 > 10_R_36_9_12_11 > -22.7544 > 0.000105028 > 1 > 10_R_36_9_12_11 $$$$ ZINC00633094 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.5894 1.3661 -0.0802 C 0 0 0 0 0 0 0.1165 0.0206 -0.5965 C 0 0 0 0 0 0 -0.5415 -0.8694 0.2778 C 0 0 0 0 0 0 -0.9805 -2.1227 -0.1852 C 0 0 0 0 0 0 -0.7608 -2.4900 -1.5246 C 0 0 0 0 0 0 -0.1057 -1.6044 -2.4016 C 0 0 0 0 0 0 0.3380 -0.3363 -1.9462 C 0 0 0 0 0 0 0.9844 0.5836 -2.7449 O 0 0 0 0 0 0 1.1329 0.2864 -4.1245 C 0 0 0 0 0 0 1.8307 1.4866 -4.7782 C 0 0 1 0 0 0 2.6954 1.7581 -4.1692 H 0 0 0 0 0 0 2.3087 1.2155 -6.2259 C 0 0 0 0 0 0 1.2897 1.5374 -7.2488 N 0 0 0 0 0 0 0.3004 0.7431 -7.7690 C 0 0 0 0 0 0 -0.0572 -0.6876 -7.5379 C 0 0 0 0 0 0 0.5681 -1.4060 -6.7650 O 0 0 0 0 0 0 -1.1178 -1.1080 -8.2504 N 0 0 0 0 0 0 -1.3909 -2.0702 -8.1238 H 0 0 0 0 0 0 -1.8644 -0.3898 -9.1238 C 0 0 0 0 0 0 -2.8053 -0.9190 -9.7008 O 0 0 0 0 0 0 -1.5305 0.9207 -9.3291 N 0 0 0 0 0 0 -0.4283 1.4817 -8.6317 C 0 0 0 0 0 0 1.1636 2.7572 -7.8187 C 0 0 0 0 0 0 2.2400 4.1440 -7.6114 S 0 0 0 0 0 0 3.3115 4.1621 -9.0896 C 0 0 0 0 0 0 3.5637 2.7430 -9.6065 C 0 0 0 0 0 0 2.7084 2.2434 -10.3420 O 0 0 0 0 0 0 4.7587 1.9996 -9.1196 C 0 0 0 0 0 0 5.5555 2.4712 -8.0473 C 0 0 0 0 0 0 6.6593 1.7215 -7.5958 C 0 0 0 0 0 0 6.9772 0.4942 -8.2058 C 0 0 0 0 0 0 6.1890 0.0134 -9.2672 C 0 0 0 0 0 0 5.0840 0.7606 -9.7190 C 0 0 0 0 0 0 -2.3133 1.7260 -10.2722 C 0 0 0 0 0 0 0.8971 2.5528 -4.7744 O 0 0 0 0 0 0 1.6636 1.4721 -0.2333 H 0 0 0 0 0 0 0.0843 2.1727 -0.6112 H 0 0 0 0 0 0 0.3872 1.4811 0.9850 H 0 0 0 0 0 0 -0.7106 -0.5973 1.3100 H 0 0 0 0 0 0 -1.4811 -2.8031 0.4893 H 0 0 0 0 0 0 -1.0922 -3.4559 -1.8774 H 0 0 0 0 0 0 0.0485 -1.9304 -3.4183 H 0 0 0 0 0 0 1.7502 -0.6064 -4.2388 H 0 0 0 0 0 0 0.1636 0.0993 -4.5882 H 0 0 0 0 0 0 3.1939 1.8186 -6.4272 H 0 0 0 0 0 0 2.6352 0.1824 -6.3531 H 0 0 0 0 0 0 2.8115 4.7241 -9.8781 H 0 0 0 0 0 0 4.2457 4.6835 -8.8839 H 0 0 0 0 0 0 5.3378 3.4013 -7.5429 H 0 0 0 0 0 0 7.2670 2.0874 -6.7796 H 0 0 0 0 0 0 7.8277 -0.0777 -7.8612 H 0 0 0 0 0 0 6.4361 -0.9285 -9.7371 H 0 0 0 0 0 0 4.4917 0.3754 -10.5379 H 0 0 0 0 0 0 -2.2746 1.2884 -11.2720 H 0 0 0 0 0 0 -3.3621 1.7587 -9.9694 H 0 0 0 0 0 0 -1.9640 2.7546 -10.3518 H 0 0 0 0 0 0 0.6357 2.6754 -3.8683 H 0 0 0 0 0 0 0.1110 2.7386 -8.6556 N 0 3 0 0 0 0 -0.1896 3.5279 -9.2108 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 35 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 22 2 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 1 0 0 0 21 34 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 58 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 2 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 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 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC00633094 > 10_R_35_9_12_11 > -21.2273 > 8.64606e-05 > 1 > 10_R_35_9_12_11 $$$$ ZINC00633097 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.8859 1.3409 0.1742 C 0 0 0 0 0 0 0.3440 -0.0687 0.0342 C 0 0 0 0 0 0 0.1856 -0.6353 -1.2477 C 0 0 0 0 0 0 -0.3173 -1.9415 -1.3869 C 0 0 0 0 0 0 -0.6626 -2.6838 -0.2433 C 0 0 0 0 0 0 -0.5056 -2.1216 1.0383 C 0 0 0 0 0 0 0.0000 -0.8055 1.1901 C 0 0 0 0 0 0 0.1846 -0.1868 2.4083 O 0 0 0 0 0 0 -0.1933 -0.8803 3.5875 C 0 0 0 0 0 0 0.0903 0.0194 4.8027 C 0 0 2 0 0 0 1.0399 0.5371 4.6550 H 0 0 0 0 0 0 0.1663 -0.7983 6.1080 C 0 0 0 0 0 0 0.3119 0.0432 7.2921 N 0 0 0 0 0 0 -0.6903 0.5797 8.0974 C 0 0 0 0 0 0 -2.1449 0.4819 7.9838 C 0 0 0 0 0 0 -2.7090 -0.1438 7.0866 O 0 0 0 0 0 0 -2.8029 1.1456 8.9525 N 0 0 0 0 0 0 -3.8077 1.1120 8.9229 H 0 0 0 0 0 0 -2.2602 1.8720 9.9652 C 0 0 0 0 0 0 -2.9986 2.4248 10.7776 O 0 0 0 0 0 0 -0.8939 1.9538 10.0359 N 0 0 0 0 0 0 -0.0847 1.2943 9.0725 C 0 0 0 0 0 0 1.2966 1.2501 8.9305 N 0 0 0 0 0 0 1.4662 0.4962 7.8376 C 0 0 0 0 0 0 3.0406 0.1057 7.1565 S 0 0 0 0 0 0 4.0646 1.1740 8.2214 C 0 0 0 0 0 0 5.5610 1.1159 7.8967 C 0 0 0 0 0 0 5.9739 0.3771 7.0009 O 0 0 0 0 0 0 6.4668 1.9814 8.7097 C 0 0 0 0 0 0 5.9826 2.8176 9.7465 C 0 0 0 0 0 0 6.8703 3.6193 10.4912 C 0 0 0 0 0 0 8.2490 3.5959 10.2109 C 0 0 0 0 0 0 8.7415 2.7694 9.1842 C 0 0 0 0 0 0 7.8552 1.9675 8.4390 C 0 0 0 0 0 0 -0.2583 2.7281 11.1028 C 0 0 0 0 0 0 -0.9396 0.9873 4.9179 O 0 0 0 0 0 0 1.8184 1.3295 0.7388 H 0 0 0 0 0 0 1.0786 1.7980 -0.7962 H 0 0 0 0 0 0 0.1712 1.9660 0.7103 H 0 0 0 0 0 0 0.4491 -0.0702 -2.1300 H 0 0 0 0 0 0 -0.4375 -2.3729 -2.3703 H 0 0 0 0 0 0 -1.0484 -3.6872 -0.3487 H 0 0 0 0 0 0 -0.7806 -2.7247 1.8890 H 0 0 0 0 0 0 -1.2432 -1.1773 3.5607 H 0 0 0 0 0 0 0.4108 -1.7862 3.6610 H 0 0 0 0 0 0 -0.7153 -1.4276 6.2238 H 0 0 0 0 0 0 1.0069 -1.4918 6.0626 H 0 0 0 0 0 0 3.7207 2.2028 8.1172 H 0 0 0 0 0 0 3.9195 0.8779 9.2601 H 0 0 0 0 0 0 4.9317 2.8628 9.9918 H 0 0 0 0 0 0 6.4930 4.2544 11.2800 H 0 0 0 0 0 0 8.9289 4.2113 10.7825 H 0 0 0 0 0 0 9.7998 2.7494 8.9666 H 0 0 0 0 0 0 8.2486 1.3373 7.6526 H 0 0 0 0 0 0 -0.5466 3.7777 11.0320 H 0 0 0 0 0 0 -0.5690 2.3577 12.0807 H 0 0 0 0 0 0 0.8298 2.6797 11.0626 H 0 0 0 0 0 0 -1.7677 0.5408 5.0394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 36 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 22 2 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 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 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 27 28 2 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 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC00633097 > 10_S_36_9_12_11 > -22.7544 > 9.82404e-05 > 1 > 10_S_36_9_12_11 $$$$ ZINC00633097 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.4352 1.6190 1.1914 C 0 0 0 0 0 0 1.2885 0.7649 0.6860 C 0 0 0 0 0 0 0.9664 0.7735 -0.6873 C 0 0 0 0 0 0 -0.0927 -0.0148 -1.1716 C 0 0 0 0 0 0 -0.8327 -0.8145 -0.2829 C 0 0 0 0 0 0 -0.5152 -0.8263 1.0888 C 0 0 0 0 0 0 0.5502 -0.0347 1.5884 C 0 0 0 0 0 0 0.9188 0.0075 2.9166 O 0 0 0 0 0 0 0.1975 -0.7912 3.8425 C 0 0 0 0 0 0 0.8192 -0.5305 5.2198 C 0 0 2 0 0 0 1.9039 -0.6246 5.1441 H 0 0 0 0 0 0 0.2981 -1.4995 6.3054 C 0 0 0 0 0 0 0.3448 -0.8985 7.6516 N 0 0 0 0 0 0 -0.6592 -0.2774 8.3528 C 0 0 0 0 0 0 -2.0992 -0.0333 8.0367 C 0 0 0 0 0 0 -2.6417 -0.4705 7.0276 O 0 0 0 0 0 0 -2.7439 0.6979 8.9644 N 0 0 0 0 0 0 -3.7174 0.8876 8.7844 H 0 0 0 0 0 0 -2.2385 1.2138 10.1110 C 0 0 0 0 0 0 -2.9578 1.8661 10.8564 O 0 0 0 0 0 0 -0.9210 0.9804 10.3947 N 0 0 0 0 0 0 -0.1322 0.2269 9.4875 C 0 0 0 0 0 0 1.4801 -0.7579 8.3643 C 0 0 0 0 0 0 3.0829 -1.3363 7.9091 S 0 0 0 0 0 0 4.0756 0.1399 7.4855 C 0 0 0 0 0 0 4.3134 1.0979 8.6646 C 0 0 0 0 0 0 3.7048 0.9221 9.7274 O 0 0 0 0 0 0 5.2524 2.2344 8.4500 C 0 0 0 0 0 0 5.8389 2.4987 7.1872 C 0 0 0 0 0 0 6.7160 3.5888 7.0219 C 0 0 0 0 0 0 7.0161 4.4264 8.1116 C 0 0 0 0 0 0 6.4383 4.1751 9.3692 C 0 0 0 0 0 0 5.5608 3.0863 9.5368 C 0 0 0 0 0 0 -0.3344 1.5282 11.6223 C 0 0 0 0 0 0 0.5132 0.8071 5.5804 O 0 0 0 0 0 0 3.1796 0.9952 1.6863 H 0 0 0 0 0 0 2.9273 2.1517 0.3773 H 0 0 0 0 0 0 2.0693 2.3552 1.9069 H 0 0 0 0 0 0 1.5299 1.3841 -1.3783 H 0 0 0 0 0 0 -0.3364 -0.0062 -2.2247 H 0 0 0 0 0 0 -1.6459 -1.4207 -0.6556 H 0 0 0 0 0 0 -1.1097 -1.4552 1.7327 H 0 0 0 0 0 0 -0.8661 -0.5441 3.8443 H 0 0 0 0 0 0 0.3054 -1.8453 3.5808 H 0 0 0 0 0 0 -0.7308 -1.7906 6.0959 H 0 0 0 0 0 0 0.8736 -2.4270 6.3063 H 0 0 0 0 0 0 5.0415 -0.1974 7.1089 H 0 0 0 0 0 0 3.5802 0.6830 6.6804 H 0 0 0 0 0 0 5.6354 1.8829 6.3238 H 0 0 0 0 0 0 7.1634 3.7849 6.0573 H 0 0 0 0 0 0 7.6914 5.2611 7.9835 H 0 0 0 0 0 0 6.6719 4.8180 10.2065 H 0 0 0 0 0 0 5.1316 2.9094 10.5134 H 0 0 0 0 0 0 -0.3708 2.6194 11.6083 H 0 0 0 0 0 0 -0.8932 1.1927 12.4985 H 0 0 0 0 0 0 0.7048 1.2351 11.7685 H 0 0 0 0 0 0 0.5809 1.3150 4.7776 H 0 0 0 0 0 0 1.1979 -0.0862 9.4924 N 0 3 0 0 0 0 1.9178 0.2136 10.1470 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 35 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 22 2 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 1 0 0 0 21 34 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 58 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 2 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 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 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC00633097 > 10_S_35_9_12_11 > -26.2463 > 7.99131e-05 > 1 > 10_S_35_9_12_11 $$$$ ZINC00634871 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -8.7540 7.5277 -1.7662 C 0 0 0 0 0 0 -7.3497 7.2733 -2.0898 N 0 0 0 0 0 0 -6.4644 6.8363 -1.0674 C 0 0 0 0 0 0 -5.1692 6.6030 -1.3874 C 0 0 0 0 0 0 -4.6470 6.8048 -2.7377 C 0 0 0 0 0 0 -3.4714 6.6067 -3.0443 O 0 0 0 0 0 0 -5.5782 7.2224 -3.6154 N 0 0 0 0 0 0 -5.2714 7.3796 -4.5600 H 0 0 0 0 0 0 -6.8914 7.4674 -3.3662 C 0 0 0 0 0 0 -7.6199 7.8472 -4.2809 O 0 0 0 0 0 0 -4.5121 6.2214 -0.2196 N 0 0 0 0 0 0 -5.4888 6.2348 0.7207 C 0 0 0 0 0 0 -6.6911 6.6111 0.2850 N 0 0 0 0 0 0 -5.2257 5.9117 2.0437 N 0 0 0 0 0 0 -4.7747 4.6330 2.5695 C 0 0 0 0 0 0 -3.4954 4.7389 3.4333 C 0 0 0 0 0 0 -3.1044 6.0859 3.8926 N 0 0 0 0 0 0 -4.1220 7.1557 3.8549 C 0 0 0 0 0 0 -5.4531 6.7923 3.1737 C 0 0 0 0 0 0 -1.8671 6.3166 4.4224 C 0 0 0 0 0 0 -1.4371 7.6288 4.7481 C 0 0 0 0 0 0 -0.1587 7.8666 5.2886 C 0 0 0 0 0 0 0.7250 6.7979 5.5138 C 0 0 0 0 0 0 0.3195 5.4887 5.2054 C 0 0 0 0 0 0 -0.9616 5.2518 4.6701 C 0 0 0 0 0 0 -3.0907 5.9482 -0.0334 C 0 0 0 0 0 0 -2.3157 7.2139 0.3811 C 0 0 1 0 0 0 -2.7905 7.6503 1.2597 H 0 0 0 0 0 0 -0.8497 6.9028 0.7215 C 0 0 0 0 0 0 -0.2878 8.0240 1.3888 O 0 0 0 0 0 0 0.9868 7.9162 1.8979 C 0 0 0 0 0 0 1.7744 6.7405 1.8475 C 0 0 0 0 0 0 3.0611 6.7162 2.4209 C 0 0 0 0 0 0 3.5890 7.8681 3.0535 C 0 0 0 0 0 0 2.8064 9.0374 3.0902 C 0 0 0 0 0 0 1.5210 9.0613 2.5176 C 0 0 0 0 0 0 4.8309 7.9292 3.6460 O 0 0 0 0 0 0 5.6440 6.7656 3.6188 C 0 0 0 0 0 0 -2.3770 8.1524 -0.6810 O 0 0 0 0 0 0 -8.9894 8.5830 -1.9088 H 0 0 0 0 0 0 -9.4092 6.9438 -2.4140 H 0 0 0 0 0 0 -8.9969 7.2698 -0.7353 H 0 0 0 0 0 0 -5.5813 4.2160 3.1746 H 0 0 0 0 0 0 -4.6283 3.9199 1.7573 H 0 0 0 0 0 0 -2.6758 4.3405 2.8351 H 0 0 0 0 0 0 -3.5891 4.0774 4.2958 H 0 0 0 0 0 0 -3.7062 7.9964 3.2996 H 0 0 0 0 0 0 -4.3154 7.5197 4.8651 H 0 0 0 0 0 0 -5.9710 7.6967 2.8502 H 0 0 0 0 0 0 -6.1175 6.3025 3.8872 H 0 0 0 0 0 0 -2.0661 8.4886 4.5836 H 0 0 0 0 0 0 0.1494 8.8764 5.5157 H 0 0 0 0 0 0 1.7110 6.9847 5.9150 H 0 0 0 0 0 0 0.9924 4.6625 5.3802 H 0 0 0 0 0 0 -1.2249 4.2269 4.4646 H 0 0 0 0 0 0 -2.6773 5.5092 -0.9398 H 0 0 0 0 0 0 -2.9743 5.1807 0.7254 H 0 0 0 0 0 0 -0.2792 6.6476 -0.1729 H 0 0 0 0 0 0 -0.8276 6.0449 1.3957 H 0 0 0 0 0 0 1.4124 5.8379 1.3818 H 0 0 0 0 0 0 3.6221 5.7968 2.3645 H 0 0 0 0 0 0 3.1959 9.9249 3.5664 H 0 0 0 0 0 0 0.9311 9.9647 2.5611 H 0 0 0 0 0 0 5.1683 5.9349 4.1418 H 0 0 0 0 0 0 5.8758 6.4652 2.5961 H 0 0 0 0 0 0 6.5878 6.9747 4.1224 H 0 0 0 0 0 0 -2.0447 7.7487 -1.4713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 19 1 0 0 0 14 15 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 18 1 0 0 0 17 20 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 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 39 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC00634871 > 27_S_39_29_26_28 > -13.4198 > 7.27278e-05 > 1 > 27_S_39_29_26_28 $$$$ ZINC00634874 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -1.0648 -1.2672 -0.4178 C 0 0 0 0 0 0 0.1252 -0.4264 -0.2801 N 0 0 0 0 0 0 -0.0251 0.9758 -0.1065 C 0 0 0 0 0 0 1.0858 1.7407 0.0208 C 0 0 0 0 0 0 2.4320 1.1710 -0.0370 C 0 0 0 0 0 0 3.4525 1.8485 0.0513 O 0 0 0 0 0 0 2.4458 -0.1645 -0.2013 N 0 0 0 0 0 0 3.3490 -0.6053 -0.2455 H 0 0 0 0 0 0 1.3731 -0.9890 -0.3243 C 0 0 0 0 0 0 1.5509 -2.1964 -0.4701 O 0 0 0 0 0 0 0.6721 3.0661 0.1610 N 0 0 0 0 0 0 -0.6815 2.9858 0.1053 C 0 0 0 0 0 0 -1.1703 1.7590 -0.0689 N 0 0 0 0 0 0 -1.4823 4.1189 0.1650 N 0 0 0 0 0 0 -1.6071 5.0016 1.3243 C 0 0 0 0 0 0 -1.6940 6.4830 0.9177 C 0 0 0 0 0 0 -2.7808 6.7257 -0.0330 N 0 0 0 0 0 0 -2.8373 5.7719 -1.1445 C 0 0 0 0 0 0 -2.6542 4.3081 -0.6898 C 0 0 0 0 0 0 -3.5006 7.8729 -0.0311 C 0 0 0 0 0 0 -3.8115 8.5339 -1.2423 C 0 0 0 0 0 0 -4.5586 9.7280 -1.2394 C 0 0 0 0 0 0 -5.0088 10.2758 -0.0241 C 0 0 0 0 0 0 -4.7100 9.6256 1.1875 C 0 0 0 0 0 0 -3.9606 8.4328 1.1831 C 0 0 0 0 0 0 1.5117 4.2591 0.2647 C 0 0 0 0 0 0 1.7626 4.9011 -1.1117 C 0 0 2 0 0 0 2.1155 4.1301 -1.7992 H 0 0 0 0 0 0 2.8041 6.0319 -1.0453 C 0 0 0 0 0 0 3.3785 6.2031 -2.3339 O 0 0 0 0 0 0 4.3334 7.1813 -2.5017 C 0 0 0 0 0 0 4.8034 8.0284 -1.4686 C 0 0 0 0 0 0 5.7868 9.0023 -1.7331 C 0 0 0 0 0 0 6.3216 9.1500 -3.0362 C 0 0 0 0 0 0 5.8508 8.3052 -4.0590 C 0 0 0 0 0 0 4.8682 7.3326 -3.7948 C 0 0 0 0 0 0 7.2834 10.0734 -3.3820 O 0 0 0 0 0 0 7.7686 10.9457 -2.3722 C 0 0 0 0 0 0 0.5426 5.4380 -1.5922 O 0 0 0 0 0 0 -1.0782 -1.7472 -1.3970 H 0 0 0 0 0 0 -1.0712 -2.0494 0.3425 H 0 0 0 0 0 0 -1.9904 -0.7007 -0.3137 H 0 0 0 0 0 0 -2.5096 4.7259 1.8726 H 0 0 0 0 0 0 -0.7868 4.8433 2.0234 H 0 0 0 0 0 0 -0.7593 6.7947 0.4496 H 0 0 0 0 0 0 -1.7953 7.0969 1.8118 H 0 0 0 0 0 0 -2.0666 6.0376 -1.8693 H 0 0 0 0 0 0 -3.7928 5.8568 -1.6644 H 0 0 0 0 0 0 -2.5792 3.6611 -1.5654 H 0 0 0 0 0 0 -3.5402 3.9769 -0.1458 H 0 0 0 0 0 0 -3.4648 8.1423 -2.1868 H 0 0 0 0 0 0 -4.7825 10.2242 -2.1723 H 0 0 0 0 0 0 -5.5831 11.1913 -0.0217 H 0 0 0 0 0 0 -5.0594 10.0383 2.1224 H 0 0 0 0 0 0 -3.7638 7.9419 2.1237 H 0 0 0 0 0 0 1.0606 4.9806 0.9412 H 0 0 0 0 0 0 2.4547 3.9893 0.7368 H 0 0 0 0 0 0 2.3503 6.9544 -0.6785 H 0 0 0 0 0 0 3.6014 5.7526 -0.3546 H 0 0 0 0 0 0 4.4255 7.9534 -0.4613 H 0 0 0 0 0 0 6.1141 9.6254 -0.9157 H 0 0 0 0 0 0 6.2480 8.4060 -5.0582 H 0 0 0 0 0 0 4.5181 6.6950 -4.5931 H 0 0 0 0 0 0 6.9693 11.5646 -1.9623 H 0 0 0 0 0 0 8.2489 10.3919 -1.5644 H 0 0 0 0 0 0 8.5146 11.6138 -2.8023 H 0 0 0 0 0 0 -0.1880 5.0308 -1.1343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 19 1 0 0 0 14 15 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 18 1 0 0 0 17 20 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 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 39 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC00634874 > 27_R_39_29_26_28 > -10.4991 > 7.75706e-05 > 1 > 27_R_39_29_26_28 $$$$ ZINC00634874 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -1.3976 -1.5437 -0.7442 C 0 0 0 0 0 0 -0.2409 -0.7161 -0.3868 N 0 0 0 0 0 0 -0.3930 0.6688 -0.1112 C 0 0 0 0 0 0 0.6667 1.4345 0.2201 C 0 0 0 0 0 0 2.0256 0.8226 0.2935 C 0 0 0 0 0 0 3.0213 1.4628 0.6138 O 0 0 0 0 0 0 2.0510 -0.4889 -0.0052 N 0 0 0 0 0 0 2.9538 -0.9364 0.0259 H 0 0 0 0 0 0 1.0043 -1.2810 -0.3410 C 0 0 0 0 0 0 1.1895 -2.4653 -0.5888 O 0 0 0 0 0 0 0.2369 2.7270 0.3803 N 0 0 0 0 0 0 -1.1029 2.7235 0.1916 C 0 0 0 0 0 0 -1.9604 3.7425 0.2895 N 0 0 0 0 0 0 -2.1052 4.5497 1.5002 C 0 0 0 0 0 0 -2.1814 6.0803 1.2562 C 0 0 0 0 0 0 -1.6675 6.5674 -0.0375 N 0 0 0 0 0 0 -1.8509 5.6906 -1.2041 C 0 0 0 0 0 0 -2.5417 4.3553 -0.8953 C 0 0 0 0 0 0 -1.2632 7.8594 -0.2120 C 0 0 0 0 0 0 -0.6159 8.2661 -1.4074 C 0 0 0 0 0 0 -0.1968 9.5970 -1.5966 C 0 0 0 0 0 0 -0.4163 10.5557 -0.5934 C 0 0 0 0 0 0 -1.0637 10.1781 0.5954 C 0 0 0 0 0 0 -1.4847 8.8468 0.7821 C 0 0 0 0 0 0 1.0627 3.9350 0.5971 C 0 0 0 0 0 0 1.9226 4.2979 -0.6349 C 0 0 2 0 0 0 2.8672 3.7537 -0.6014 H 0 0 0 0 0 0 2.2194 5.8001 -0.7043 C 0 0 0 0 0 0 3.1298 6.0093 -1.7737 O 0 0 0 0 0 0 3.4634 7.3080 -2.0898 C 0 0 0 0 0 0 3.0525 8.4419 -1.3466 C 0 0 0 0 0 0 3.4320 9.7377 -1.7477 C 0 0 0 0 0 0 4.2330 9.9280 -2.8993 C 0 0 0 0 0 0 4.6449 8.7978 -3.6302 C 0 0 0 0 0 0 4.2666 7.5027 -3.2294 C 0 0 0 0 0 0 4.6446 11.1565 -3.3652 O 0 0 0 0 0 0 4.2670 12.3137 -2.6336 C 0 0 0 0 0 0 1.2418 3.9345 -1.8254 O 0 0 0 0 0 0 -1.2960 -1.9198 -1.7642 H 0 0 0 0 0 0 -1.4712 -2.4091 -0.0820 H 0 0 0 0 0 0 -2.3437 -1.0074 -0.6821 H 0 0 0 0 0 0 -2.9987 4.2291 2.0378 H 0 0 0 0 0 0 -1.2762 4.3407 2.1775 H 0 0 0 0 0 0 -1.6609 6.5642 2.0832 H 0 0 0 0 0 0 -3.2234 6.3971 1.3261 H 0 0 0 0 0 0 -0.8705 5.4785 -1.6296 H 0 0 0 0 0 0 -2.4173 6.2175 -1.9744 H 0 0 0 0 0 0 -2.4689 3.6946 -1.7605 H 0 0 0 0 0 0 -3.6055 4.5254 -0.7207 H 0 0 0 0 0 0 -0.4151 7.5694 -2.2059 H 0 0 0 0 0 0 0.2987 9.8802 -2.5145 H 0 0 0 0 0 0 -0.0973 11.5784 -0.7386 H 0 0 0 0 0 0 -1.2471 10.9140 1.3651 H 0 0 0 0 0 0 -1.9972 8.6199 1.7033 H 0 0 0 0 0 0 0.4116 4.7761 0.8239 H 0 0 0 0 0 0 1.6867 3.7845 1.4791 H 0 0 0 0 0 0 1.2977 6.3617 -0.8519 H 0 0 0 0 0 0 2.6715 6.1303 0.2325 H 0 0 0 0 0 0 2.4392 8.3526 -0.4631 H 0 0 0 0 0 0 3.0917 10.5714 -1.1531 H 0 0 0 0 0 0 5.2596 8.9292 -4.5088 H 0 0 0 0 0 0 4.5964 6.6515 -3.8064 H 0 0 0 0 0 0 3.1828 12.4287 -2.6012 H 0 0 0 0 0 0 4.6594 12.2880 -1.6161 H 0 0 0 0 0 0 4.6772 13.1976 -3.1221 H 0 0 0 0 0 0 1.7052 4.3736 -2.5309 H 0 0 0 0 0 0 -1.4949 1.4789 -0.1277 N 0 3 0 0 0 0 -2.4506 1.2235 -0.3324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 67 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 67 2 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 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 19 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 18 49 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 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 38 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC00634874 > 26_R_38_28_25_27 > -1.84499 > 0.000101109 > 1 > 26_R_38_28_25_27 $$$$ ZINC00637263 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 1.1618 7.5491 -0.5069 C 0 0 0 0 0 0 1.4951 6.0603 -0.6088 C 0 0 0 0 0 0 1.2731 5.4658 0.6615 O 0 0 0 0 0 0 1.3286 4.0936 0.6579 C 0 0 0 0 0 0 0.1383 3.3169 0.7282 C 0 0 0 0 0 0 0.2387 1.9104 0.7881 C 0 0 0 0 0 0 1.4939 1.2787 0.7639 C 0 0 0 0 0 0 2.6675 2.0483 0.6919 C 0 0 0 0 0 0 2.5975 3.4623 0.6473 C 0 0 0 0 0 0 3.7118 4.2756 0.6073 O 0 0 0 0 0 0 4.9965 3.6726 0.6308 C 0 0 0 0 0 0 -1.2210 3.8930 0.7491 C 0 0 0 0 0 0 -1.5135 5.0329 0.2326 N 0 0 0 0 0 0 -2.7978 5.4522 0.3260 N 0 0 0 0 0 0 -3.2581 6.5985 -0.1976 C 0 0 0 0 0 0 -2.5588 7.4185 -0.7914 O 0 0 0 0 0 0 -4.7140 6.8711 0.0531 C 0 0 0 0 0 0 -5.6692 5.8285 0.0327 C 0 0 0 0 0 0 -7.0320 6.1064 0.2541 C 0 0 0 0 0 0 -7.4638 7.4307 0.4846 C 0 0 0 0 0 0 -6.5130 8.4716 0.5009 C 0 0 0 0 0 0 -5.1503 8.1945 0.2765 C 0 0 0 0 0 0 -8.7582 7.7262 0.6956 N 0 0 0 0 0 0 -10.1694 6.9379 0.0973 S 0 0 0 0 0 0 -10.1967 5.6121 0.7330 O 0 0 0 0 0 0 -11.2499 7.9125 0.3027 O 0 0 0 0 0 0 -9.8454 6.7739 -1.6574 C 0 0 0 0 0 0 -9.9305 7.9109 -2.4831 C 0 0 0 0 0 0 -9.6567 7.7948 -3.8606 C 0 0 0 0 0 0 -9.2980 6.5435 -4.4069 C 0 0 0 0 0 0 -9.2197 5.4067 -3.5737 C 0 0 0 0 0 0 -9.4933 5.5211 -2.1960 C 0 0 0 0 0 0 -9.0047 6.4197 -5.8879 C 0 0 0 0 0 0 0.1221 7.6916 -0.2108 H 0 0 0 0 0 0 1.7923 8.0410 0.2334 H 0 0 0 0 0 0 1.3074 8.0494 -1.4638 H 0 0 0 0 0 0 2.5316 5.9321 -0.9212 H 0 0 0 0 0 0 0.8637 5.5918 -1.3659 H 0 0 0 0 0 0 -0.6522 1.3014 0.8429 H 0 0 0 0 0 0 1.5578 0.2008 0.8034 H 0 0 0 0 0 0 3.6127 1.5281 0.6819 H 0 0 0 0 0 0 5.1487 3.0927 1.5421 H 0 0 0 0 0 0 5.1525 3.0323 -0.2383 H 0 0 0 0 0 0 5.7582 4.4517 0.6060 H 0 0 0 0 0 0 -2.0055 3.2930 1.2126 H 0 0 0 0 0 0 -3.4280 4.8644 0.8466 H 0 0 0 0 0 0 -5.3705 4.8093 -0.1633 H 0 0 0 0 0 0 -7.7377 5.2889 0.2503 H 0 0 0 0 0 0 -6.8167 9.4940 0.6734 H 0 0 0 0 0 0 -4.4310 9.0021 0.2773 H 0 0 0 0 0 0 -8.9562 8.6544 1.0300 H 0 0 0 0 0 0 -10.2055 8.8626 -2.0524 H 0 0 0 0 0 0 -9.7232 8.6683 -4.4935 H 0 0 0 0 0 0 -8.9507 4.4448 -3.9863 H 0 0 0 0 0 0 -9.4360 4.6572 -1.5501 H 0 0 0 0 0 0 -9.9200 6.1941 -6.4356 H 0 0 0 0 0 0 -8.5884 7.3475 -6.2819 H 0 0 0 0 0 0 -8.2850 5.6229 -6.0782 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 12 1 0 0 0 6 7 1 0 0 0 6 39 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 1 0 0 0 10 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 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 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 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 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 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC00637263 > 20.4777 > 5.16378e-05 > 1 $$$$ ZINC00637847 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.4523 -5.6903 -0.7250 C 0 0 0 0 0 0 -4.1572 -4.4533 0.0975 C 0 0 0 0 0 0 -3.6962 -4.5785 1.4242 C 0 0 0 0 0 0 -3.4249 -3.4281 2.1906 C 0 0 0 0 0 0 -3.6150 -2.1464 1.6355 C 0 0 0 0 0 0 -4.0778 -2.0219 0.3092 C 0 0 0 0 0 0 -4.3488 -3.1715 -0.4578 C 0 0 0 0 0 0 -3.3174 -0.9067 2.4538 C 0 0 0 0 0 0 -2.2856 -0.0879 1.8567 N 0 0 0 0 0 0 -1.7337 1.1193 2.2302 C 0 0 0 0 0 0 -2.1269 1.8269 3.2892 N 0 0 0 0 0 0 -1.3337 2.9647 3.1984 C 0 0 0 0 0 0 -0.5080 2.8943 2.1255 C 0 0 0 0 0 0 -0.7344 1.6689 1.5013 N 0 0 0 0 0 0 -0.0438 1.0930 0.3493 C 0 0 0 0 0 0 -0.7994 1.3044 -0.9739 C 0 0 1 0 0 0 -1.0933 2.3521 -1.0629 H 0 0 0 0 0 0 0.0413 0.9087 -2.1945 C 0 0 0 0 0 0 -0.6613 1.3439 -3.3508 O 0 0 0 0 0 0 -0.1022 1.0982 -4.5853 C 0 0 0 0 0 0 1.1342 0.4374 -4.7872 C 0 0 0 0 0 0 1.6297 0.2282 -6.0894 C 0 0 0 0 0 0 0.9000 0.6753 -7.2177 C 0 0 0 0 0 0 -0.3277 1.3320 -7.0111 C 0 0 0 0 0 0 -0.8231 1.5412 -5.7104 C 0 0 0 0 0 0 1.3091 0.5129 -8.5228 O 0 0 0 0 0 0 2.5456 -0.1432 -8.7612 C 0 0 0 0 0 0 -1.9483 0.4789 -0.9834 O 0 0 0 0 0 0 0.4180 3.9718 1.7815 C 0 0 0 0 0 0 1.1528 3.9385 0.7967 O 0 0 0 0 0 0 0.3799 5.0080 2.6395 N 0 0 0 0 0 0 1.0011 5.7757 2.4501 H 0 0 0 0 0 0 -0.4134 5.1389 3.7351 C 0 0 0 0 0 0 -0.3300 6.1543 4.4234 O 0 0 0 0 0 0 -1.2822 4.1203 4.0237 N 0 0 0 0 0 0 -2.1636 4.2142 5.1882 C 0 0 0 0 0 0 -5.4911 -5.9920 -0.5896 H 0 0 0 0 0 0 -4.2840 -5.5021 -1.7857 H 0 0 0 0 0 0 -3.8111 -6.5196 -0.4251 H 0 0 0 0 0 0 -3.5487 -5.5560 1.8603 H 0 0 0 0 0 0 -3.0684 -3.5333 3.2050 H 0 0 0 0 0 0 -4.2254 -1.0413 -0.1205 H 0 0 0 0 0 0 -4.7050 -3.0637 -1.4721 H 0 0 0 0 0 0 -3.0098 -1.1823 3.4632 H 0 0 0 0 0 0 -4.2279 -0.3142 2.5527 H 0 0 0 0 0 0 -2.0890 -0.3266 0.8867 H 0 0 0 0 0 0 0.1147 0.0292 0.5326 H 0 0 0 0 0 0 0.9554 1.5206 0.2870 H 0 0 0 0 0 0 1.0099 1.4102 -2.1512 H 0 0 0 0 0 0 0.2154 -0.1689 -2.2123 H 0 0 0 0 0 0 1.7266 0.0791 -3.9599 H 0 0 0 0 0 0 2.5757 -0.2797 -6.1954 H 0 0 0 0 0 0 -0.8949 1.6792 -7.8622 H 0 0 0 0 0 0 -1.7669 2.0484 -5.5754 H 0 0 0 0 0 0 2.5333 -1.1664 -8.3834 H 0 0 0 0 0 0 2.7261 -0.1910 -9.8351 H 0 0 0 0 0 0 3.3781 0.3994 -8.3112 H 0 0 0 0 0 0 -2.3273 0.5535 -1.8513 H 0 0 0 0 0 0 -1.5773 4.3112 6.1027 H 0 0 0 0 0 0 -2.8112 5.0880 5.1062 H 0 0 0 0 0 0 -2.8036 3.3384 5.2975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 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 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC00637847 > 16_S_28_18_15_17 > -50.4255 > 0.0001055 > 1 > 16_S_28_18_15_17 $$$$ ZINC00637847 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.2528 -5.6065 -0.9861 C 0 0 0 0 0 0 -3.9528 -4.4020 -0.1174 C 0 0 0 0 0 0 -3.6275 -4.5751 1.2433 C 0 0 0 0 0 0 -3.3537 -3.4563 2.0538 C 0 0 0 0 0 0 -3.4054 -2.1576 1.5075 C 0 0 0 0 0 0 -3.7331 -1.9847 0.1457 C 0 0 0 0 0 0 -4.0067 -3.1037 -0.6640 C 0 0 0 0 0 0 -3.1036 -0.9527 2.3691 C 0 0 0 0 0 0 -2.0158 -0.1692 1.8139 N 0 0 0 0 0 0 -1.5972 1.0364 2.1889 C 0 0 0 0 0 0 -1.4176 2.9481 3.2532 C 0 0 0 0 0 0 -0.5223 2.9409 2.2435 C 0 0 0 0 0 0 -0.6184 1.7430 1.5848 N 0 0 0 0 0 0 0.1429 1.2702 0.4083 C 0 0 0 0 0 0 -0.4933 1.7169 -0.9218 C 0 0 1 0 0 0 -0.3977 2.7996 -1.0243 H 0 0 0 0 0 0 0.1376 1.0356 -2.1430 C 0 0 0 0 0 0 -0.3819 1.6918 -3.2899 O 0 0 0 0 0 0 0.0239 1.2561 -4.5320 C 0 0 0 0 0 0 0.9349 0.1934 -4.7499 C 0 0 0 0 0 0 1.2923 -0.1855 -6.0592 C 0 0 0 0 0 0 0.7469 0.4899 -7.1779 C 0 0 0 0 0 0 -0.1570 1.5453 -6.9553 C 0 0 0 0 0 0 -0.5144 1.9245 -5.6480 C 0 0 0 0 0 0 1.0396 0.1865 -8.4887 O 0 0 0 0 0 0 1.9526 -0.8703 -8.7470 C 0 0 0 0 0 0 -1.8653 1.3766 -0.9029 O 0 0 0 0 0 0 0.3377 4.1366 2.0077 C 0 0 0 0 0 0 1.1532 4.1868 1.0935 O 0 0 0 0 0 0 0.1297 5.1392 2.8802 N 0 0 0 0 0 0 0.6933 5.9661 2.7551 H 0 0 0 0 0 0 -0.7547 5.1720 3.9068 C 0 0 0 0 0 0 -0.8278 6.1653 4.6180 O 0 0 0 0 0 0 -1.5452 4.0736 4.1103 N 0 0 0 0 0 0 -2.5174 4.0772 5.2085 C 0 0 0 0 0 0 -5.3146 -5.8497 -0.9389 H 0 0 0 0 0 0 -3.9913 -5.4135 -2.0270 H 0 0 0 0 0 0 -3.6866 -6.4775 -0.6546 H 0 0 0 0 0 0 -3.5883 -5.5675 1.6701 H 0 0 0 0 0 0 -3.1034 -3.6069 3.0939 H 0 0 0 0 0 0 -3.7796 -0.9939 -0.2840 H 0 0 0 0 0 0 -4.2614 -2.9626 -1.7050 H 0 0 0 0 0 0 -2.8477 -1.2768 3.3791 H 0 0 0 0 0 0 -4.0083 -0.3463 2.4371 H 0 0 0 0 0 0 -1.7002 -0.5363 0.9216 H 0 0 0 0 0 0 0.2129 0.1821 0.4532 H 0 0 0 0 0 0 1.1680 1.6355 0.4835 H 0 0 0 0 0 0 1.2221 1.1553 -2.1138 H 0 0 0 0 0 0 -0.0895 -0.0323 -2.1539 H 0 0 0 0 0 0 1.3786 -0.3520 -3.9319 H 0 0 0 0 0 0 1.9894 -1.0003 -6.1801 H 0 0 0 0 0 0 -0.5795 2.0692 -7.8004 H 0 0 0 0 0 0 -1.2093 2.7385 -5.5038 H 0 0 0 0 0 0 1.5832 -1.8203 -8.3585 H 0 0 0 0 0 0 2.0779 -0.9819 -9.8240 H 0 0 0 0 0 0 2.9349 -0.6618 -8.3212 H 0 0 0 0 0 0 -2.1850 1.5038 -1.7902 H 0 0 0 0 0 0 -2.0158 4.2444 6.1641 H 0 0 0 0 0 0 -3.2421 4.8830 5.0743 H 0 0 0 0 0 0 -3.0745 3.1450 5.2916 H 0 0 0 0 0 0 -2.0831 1.7513 3.2208 N 0 3 0 0 0 0 -2.8277 1.4475 3.8324 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 13 1 0 0 0 10 61 2 0 0 0 11 34 1 0 0 0 11 12 2 0 0 0 11 61 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC00637847 > 15_S_27_17_14_16 > -31.4557 > 9.64081e-05 > 1 > 15_S_27_17_14_16 $$$$ ZINC00637852 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.4966 4.2072 8.1007 C 0 0 0 0 0 0 -2.4091 4.7605 7.0258 C 0 0 0 0 0 0 -2.6697 6.1449 6.9612 C 0 0 0 0 0 0 -3.5217 6.6587 5.9642 C 0 0 0 0 0 0 -4.1204 5.7901 5.0295 C 0 0 0 0 0 0 -3.8605 4.4056 5.0945 C 0 0 0 0 0 0 -3.0083 3.8917 6.0907 C 0 0 0 0 0 0 -5.0164 6.3378 3.9401 C 0 0 0 0 0 0 -4.3968 6.2100 2.6401 N 0 0 0 0 0 0 -4.8587 6.4980 1.3697 C 0 0 0 0 0 0 -6.0616 7.0122 1.1165 N 0 0 0 0 0 0 -6.0694 7.0885 -0.2720 C 0 0 0 0 0 0 -4.8994 6.6384 -0.7853 C 0 0 0 0 0 0 -4.0874 6.2627 0.2828 N 0 0 0 0 0 0 -2.7282 5.7302 0.2434 C 0 0 0 0 0 0 -2.6863 4.1903 0.1668 C 0 0 2 0 0 0 -3.1360 3.7818 1.0736 H 0 0 0 0 0 0 -1.2446 3.6676 0.0352 C 0 0 0 0 0 0 -1.1953 2.3342 0.5212 O 0 0 0 0 0 0 0.0131 1.6737 0.5052 C 0 0 0 0 0 0 1.2261 2.2324 0.0334 C 0 0 0 0 0 0 2.4176 1.4807 0.0580 C 0 0 0 0 0 0 2.4219 0.1544 0.5547 C 0 0 0 0 0 0 1.2134 -0.3957 1.0218 C 0 0 0 0 0 0 0.0230 0.3550 0.9968 C 0 0 0 0 0 0 3.5386 -0.6496 0.6157 O 0 0 0 0 0 0 4.7685 -0.1263 0.1365 C 0 0 0 0 0 0 -3.4454 3.7493 -0.9451 O 0 0 0 0 0 0 -4.6483 6.5752 -2.2236 C 0 0 0 0 0 0 -3.6012 6.1384 -2.7034 O 0 0 0 0 0 0 -5.6722 7.0322 -2.9681 N 0 0 0 0 0 0 -5.5528 7.0125 -3.9663 H 0 0 0 0 0 0 -6.8646 7.5071 -2.5204 C 0 0 0 0 0 0 -7.7046 7.8913 -3.3320 O 0 0 0 0 0 0 -7.0769 7.5383 -1.1673 N 0 0 0 0 0 0 -8.3465 8.0332 -0.6336 C 0 0 0 0 0 0 -2.0765 3.9400 8.9843 H 0 0 0 0 0 0 -0.9759 3.3162 7.7488 H 0 0 0 0 0 0 -0.7456 4.9423 8.3914 H 0 0 0 0 0 0 -2.2183 6.8182 7.6757 H 0 0 0 0 0 0 -3.7120 7.7214 5.9191 H 0 0 0 0 0 0 -4.3179 3.7349 4.3808 H 0 0 0 0 0 0 -2.8192 2.8285 6.1346 H 0 0 0 0 0 0 -5.2489 7.3871 4.1267 H 0 0 0 0 0 0 -5.9649 5.7985 3.9416 H 0 0 0 0 0 0 -3.4754 5.8092 2.7015 H 0 0 0 0 0 0 -2.1928 6.0743 1.1288 H 0 0 0 0 0 0 -2.1977 6.1742 -0.5984 H 0 0 0 0 0 0 -0.5807 4.2775 0.6502 H 0 0 0 0 0 0 -0.8986 3.7346 -0.9978 H 0 0 0 0 0 0 1.2726 3.2375 -0.3551 H 0 0 0 0 0 0 3.3177 1.9464 -0.3118 H 0 0 0 0 0 0 1.2001 -1.4064 1.4022 H 0 0 0 0 0 0 -0.8947 -0.0858 1.3576 H 0 0 0 0 0 0 5.5473 -0.8809 0.2462 H 0 0 0 0 0 0 4.7067 0.1318 -0.9216 H 0 0 0 0 0 0 5.0774 0.7510 0.7063 H 0 0 0 0 0 0 -3.1452 4.2000 -1.7252 H 0 0 0 0 0 0 -8.5194 9.0619 -0.9521 H 0 0 0 0 0 0 -9.1743 7.4223 -0.9957 H 0 0 0 0 0 0 -8.3747 8.0156 0.4560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 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 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC00637852 > 16_R_28_18_15_17 > -45.2133 > 4.1716e-05 > 1 > 16_R_28_18_15_17 $$$$ ZINC00637852 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.1159 4.7143 8.6973 C 0 0 0 0 0 0 -2.9002 5.1430 7.4739 C 0 0 0 0 0 0 -3.2220 6.5019 7.2804 C 0 0 0 0 0 0 -3.9560 6.9008 6.1467 C 0 0 0 0 0 0 -4.3758 5.9410 5.2033 C 0 0 0 0 0 0 -4.0520 4.5819 5.3955 C 0 0 0 0 0 0 -3.3180 4.1837 6.5293 C 0 0 0 0 0 0 -5.1426 6.3642 3.9736 C 0 0 0 0 0 0 -4.2995 6.2923 2.7948 N 0 0 0 0 0 0 -4.6501 6.5078 1.5276 C 0 0 0 0 0 0 -5.8315 6.9566 -0.2688 C 0 0 0 0 0 0 -4.5717 6.6668 -0.6549 C 0 0 0 0 0 0 -3.8332 6.3776 0.4650 N 0 0 0 0 0 0 -2.4421 5.8909 0.5434 C 0 0 0 0 0 0 -2.3821 4.3486 0.5841 C 0 0 2 0 0 0 -2.6397 4.0046 1.5877 H 0 0 0 0 0 0 -1.0037 3.7972 0.1977 C 0 0 0 0 0 0 -1.0112 2.4157 0.5249 O 0 0 0 0 0 0 0.1269 1.6798 0.2789 C 0 0 0 0 0 0 1.3081 2.2019 -0.3032 C 0 0 0 0 0 0 2.4265 1.3724 -0.5189 C 0 0 0 0 0 0 2.3877 0.0039 -0.1573 C 0 0 0 0 0 0 1.2115 -0.5092 0.4206 C 0 0 0 0 0 0 0.0940 0.3185 0.6362 C 0 0 0 0 0 0 3.4316 -0.8769 -0.3316 O 0 0 0 0 0 0 4.6328 -0.3901 -0.9122 C 0 0 0 0 0 0 -3.3306 3.8173 -0.3253 O 0 0 0 0 0 0 -4.2300 6.6449 -2.1095 C 0 0 0 0 0 0 -3.0965 6.4309 -2.5263 O 0 0 0 0 0 0 -5.2734 6.9087 -2.9169 N 0 0 0 0 0 0 -5.0841 6.8894 -3.9068 H 0 0 0 0 0 0 -6.5463 7.2002 -2.5571 C 0 0 0 0 0 0 -7.3905 7.4156 -3.4171 O 0 0 0 0 0 0 -6.8428 7.2481 -1.2222 N 0 0 0 0 0 0 -8.2092 7.5675 -0.7960 C 0 0 0 0 0 0 -2.7953 4.4825 9.5180 H 0 0 0 0 0 0 -1.5170 3.8275 8.4875 H 0 0 0 0 0 0 -1.4400 5.5047 9.0252 H 0 0 0 0 0 0 -2.9074 7.2423 8.0027 H 0 0 0 0 0 0 -4.1910 7.9466 6.0107 H 0 0 0 0 0 0 -4.3666 3.8376 4.6782 H 0 0 0 0 0 0 -3.0789 3.1394 6.6740 H 0 0 0 0 0 0 -5.5162 7.3809 4.1069 H 0 0 0 0 0 0 -6.0084 5.7096 3.8598 H 0 0 0 0 0 0 -3.3489 6.0292 3.0269 H 0 0 0 0 0 0 -1.9548 6.3250 1.4178 H 0 0 0 0 0 0 -1.8966 6.2720 -0.3198 H 0 0 0 0 0 0 -0.2279 4.3042 0.7743 H 0 0 0 0 0 0 -0.8033 3.9594 -0.8633 H 0 0 0 0 0 0 1.3879 3.2368 -0.5968 H 0 0 0 0 0 0 3.3057 1.8107 -0.9652 H 0 0 0 0 0 0 1.1693 -1.5516 0.7012 H 0 0 0 0 0 0 -0.7965 -0.0992 1.0820 H 0 0 0 0 0 0 5.3545 -1.2040 -0.9807 H 0 0 0 0 0 0 4.4638 -0.0142 -1.9222 H 0 0 0 0 0 0 5.0803 0.3962 -0.3029 H 0 0 0 0 0 0 -3.1128 2.8966 -0.4278 H 0 0 0 0 0 0 -8.5474 8.5013 -1.2507 H 0 0 0 0 0 0 -8.8989 6.7818 -1.1110 H 0 0 0 0 0 0 -8.3052 7.6820 0.2829 H 0 0 0 0 0 0 -5.8746 6.8665 1.0978 N 0 3 0 0 0 0 -6.6790 7.0089 1.6921 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 13 1 0 0 0 10 61 2 0 0 0 11 34 1 0 0 0 11 12 2 0 0 0 11 61 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC00637852 > 15_R_27_17_14_16 > -31.3683 > 9.41183e-05 > 1 > 15_R_27_17_14_16 $$$$ ZINC00645197 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -1.7992 4.3187 -3.8847 C 0 0 0 0 0 0 -1.7317 4.2873 -2.4671 O 0 0 0 0 0 0 -2.9058 4.3005 -1.7436 C 0 0 0 0 0 0 -4.1753 4.0981 -2.3444 C 0 0 0 0 0 0 -5.3520 4.0981 -1.5702 C 0 0 0 0 0 0 -5.2892 4.2891 -0.1721 C 0 0 0 0 0 0 -4.0330 4.5099 0.4295 C 0 0 0 0 0 0 -2.8519 4.5119 -0.3414 C 0 0 0 0 0 0 -1.2918 4.7881 0.5267 S 0 0 0 0 0 0 -1.5932 5.1613 1.9176 O 0 0 0 0 0 0 -0.4149 5.6384 -0.2926 O 0 0 0 0 0 0 -0.5929 3.2046 0.5761 N 0 0 0 0 0 0 0.3990 2.7673 -0.4157 C 0 0 0 0 0 0 1.8279 2.9001 0.1329 C 0 0 0 0 0 0 2.0856 2.1429 1.4508 C 0 0 0 0 0 0 1.4247 2.8220 2.6652 C 0 0 0 0 0 0 -0.0605 2.4797 2.9035 C 0 0 0 0 0 0 -0.9221 2.2564 1.6469 C 0 0 0 0 0 0 -6.5316 4.3071 0.6710 C 0 0 0 0 0 0 -6.5933 5.0251 1.6654 O 0 0 0 0 0 0 -7.4780 3.4331 0.2879 N 0 0 0 0 0 0 -8.7687 3.1935 0.8339 C 0 0 0 0 0 0 -9.4492 2.0390 0.3948 C 0 0 0 0 0 0 -10.7361 1.7346 0.8772 C 0 0 0 0 0 0 -11.3684 2.5843 1.8155 C 0 0 0 0 0 0 -10.6958 3.7485 2.2405 C 0 0 0 0 0 0 -9.4098 4.0542 1.7564 C 0 0 0 0 0 0 -12.6686 2.3551 2.3423 N 0 0 0 0 0 0 -13.4311 1.2493 2.3000 C 0 0 0 0 0 0 -13.0723 0.1596 1.8573 O 0 0 0 0 0 0 -14.7755 1.4001 2.9527 C 0 0 0 0 0 0 -15.5115 2.6044 2.8427 C 0 0 0 0 0 0 -16.7764 2.7238 3.4522 C 0 0 0 0 0 0 -17.3199 1.6398 4.1673 C 0 0 0 0 0 0 -16.6026 0.4327 4.2663 C 0 0 0 0 0 0 -15.3384 0.3125 3.6565 C 0 0 0 0 0 0 -2.3850 5.1677 -4.2399 H 0 0 0 0 0 0 -0.7918 4.4236 -4.2874 H 0 0 0 0 0 0 -2.2180 3.3944 -4.2842 H 0 0 0 0 0 0 -4.2748 3.9398 -3.4072 H 0 0 0 0 0 0 -6.3027 3.9635 -2.0665 H 0 0 0 0 0 0 -3.9717 4.6801 1.4955 H 0 0 0 0 0 0 0.1955 1.7398 -0.7169 H 0 0 0 0 0 0 0.3046 3.3718 -1.3177 H 0 0 0 0 0 0 2.0694 3.9567 0.2599 H 0 0 0 0 0 0 2.5192 2.5318 -0.6257 H 0 0 0 0 0 0 3.1632 2.1313 1.6185 H 0 0 0 0 0 0 1.7839 1.0982 1.3719 H 0 0 0 0 0 0 1.9808 2.5676 3.5680 H 0 0 0 0 0 0 1.5241 3.9041 2.5635 H 0 0 0 0 0 0 -0.1264 1.5838 3.5215 H 0 0 0 0 0 0 -0.5008 3.2768 3.5043 H 0 0 0 0 0 0 -0.7916 1.2361 1.2858 H 0 0 0 0 0 0 -1.9780 2.3548 1.9022 H 0 0 0 0 0 0 -7.2094 2.8420 -0.4807 H 0 0 0 0 0 0 -8.9922 1.3667 -0.3164 H 0 0 0 0 0 0 -11.2183 0.8426 0.5064 H 0 0 0 0 0 0 -11.1558 4.4224 2.9484 H 0 0 0 0 0 0 -8.9399 4.9601 2.1088 H 0 0 0 0 0 0 -13.0805 3.1156 2.8573 H 0 0 0 0 0 0 -15.1227 3.4403 2.2791 H 0 0 0 0 0 0 -17.3350 3.6448 3.3651 H 0 0 0 0 0 0 -18.2912 1.7303 4.6323 H 0 0 0 0 0 0 -17.0227 -0.4040 4.8060 H 0 0 0 0 0 0 -14.7946 -0.6196 3.7293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 19 1 0 0 0 7 8 1 0 0 0 7 42 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 18 1 0 0 0 12 13 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 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC00645197 > 34.9388 > 6.91376e-05 > 1 $$$$ ZINC00645879 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 4.4783 7.9373 5.4763 C 0 0 0 0 0 0 3.3612 8.6335 4.7548 C 0 0 0 0 0 0 2.1652 8.1294 4.1615 C 0 0 0 0 0 0 1.4742 9.2152 3.7069 C 0 0 0 0 0 0 2.2715 10.3101 3.9957 N 0 0 0 0 0 0 3.4065 9.9519 4.6411 N 0 0 0 0 0 0 2.0346 11.7209 3.7248 C 0 0 0 0 0 0 1.8973 12.0024 2.2362 C 0 0 0 0 0 0 2.9159 11.6050 1.3437 C 0 0 0 0 0 0 2.7882 11.8571 -0.0358 C 0 0 0 0 0 0 1.6433 12.5120 -0.5290 C 0 0 0 0 0 0 0.6269 12.9157 0.3582 C 0 0 0 0 0 0 0.7535 12.6629 1.7382 C 0 0 0 0 0 0 0.1536 9.3223 3.0153 C 0 0 0 0 0 0 1.6914 6.7954 4.0821 N 0 0 0 0 0 0 2.4041 5.6723 3.9112 C 0 0 0 0 0 0 3.6277 5.6401 3.8213 O 0 0 0 0 0 0 1.6108 4.3698 3.8203 C 0 0 0 0 0 0 -0.1379 4.5870 3.3370 S 0 0 0 0 0 0 -0.6312 2.8935 3.3039 C 0 0 0 0 0 0 0.1130 1.8834 3.7623 N 0 0 0 0 0 0 -0.6364 0.7482 3.5632 N 0 0 0 0 0 0 -1.7742 1.1700 3.0002 C 0 0 0 0 0 0 -1.8244 2.5052 2.8092 N 0 0 0 0 0 0 -2.8823 3.3191 2.2288 C 0 0 0 0 0 0 -3.8679 3.8034 3.2731 C 0 0 0 0 0 0 -4.0816 5.0945 3.5675 C 0 0 0 0 0 0 -2.8848 0.2327 2.6087 C 0 0 1 0 0 0 -3.8311 0.7206 2.8436 H 0 0 0 0 0 0 -2.8630 -0.0893 1.1200 C 0 0 0 0 0 0 -1.6849 -0.5707 0.5053 C 0 0 0 0 0 0 -1.6691 -0.8603 -0.8729 C 0 0 0 0 0 0 -2.8323 -0.6774 -1.6445 C 0 0 0 0 0 0 -4.0128 -0.2090 -1.0369 C 0 0 0 0 0 0 -4.0289 0.0817 0.3414 C 0 0 0 0 0 0 -2.8540 -0.9428 3.3851 O 0 0 0 0 0 0 5.2154 7.5543 4.7710 H 0 0 0 0 0 0 4.9935 8.6119 6.1598 H 0 0 0 0 0 0 4.1057 7.0979 6.0620 H 0 0 0 0 0 0 1.1377 12.0279 4.2628 H 0 0 0 0 0 0 2.8614 12.3119 4.1222 H 0 0 0 0 0 0 3.7954 11.0994 1.7195 H 0 0 0 0 0 0 3.5703 11.5480 -0.7141 H 0 0 0 0 0 0 1.5471 12.7070 -1.5873 H 0 0 0 0 0 0 -0.2491 13.4222 -0.0205 H 0 0 0 0 0 0 -0.0311 12.9790 2.4103 H 0 0 0 0 0 0 -0.4509 10.1188 3.4482 H 0 0 0 0 0 0 0.2946 9.5411 1.9565 H 0 0 0 0 0 0 -0.4109 8.3940 3.0928 H 0 0 0 0 0 0 0.6927 6.6663 4.0217 H 0 0 0 0 0 0 1.6627 3.8730 4.7895 H 0 0 0 0 0 0 2.1023 3.7160 3.0986 H 0 0 0 0 0 0 -3.4107 2.7437 1.4691 H 0 0 0 0 0 0 -2.4343 4.1654 1.7063 H 0 0 0 0 0 0 -4.4248 3.0447 3.8056 H 0 0 0 0 0 0 -4.7984 5.3814 4.3237 H 0 0 0 0 0 0 -3.5456 5.8847 3.0614 H 0 0 0 0 0 0 -0.7866 -0.7185 1.0887 H 0 0 0 0 0 0 -0.7645 -1.2263 -1.3373 H 0 0 0 0 0 0 -2.8205 -0.9032 -2.7012 H 0 0 0 0 0 0 -4.9077 -0.0781 -1.6282 H 0 0 0 0 0 0 -4.9437 0.4310 0.7981 H 0 0 0 0 0 0 -1.9354 -1.1537 3.4926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 7 41 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 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 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 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 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 36 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC00645879 > 28_R_36_23_30_29 > -1.36455 > 0.000116416 > 1 > 28_R_36_23_30_29 $$$$ ZINC00648071 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.3963 -3.6266 -0.8762 C 0 0 0 0 0 0 0.1018 -2.2149 -0.6457 C 0 0 0 0 0 0 0.2700 -1.3359 -1.7343 C 0 0 0 0 0 0 0.7316 -0.0230 -1.5191 C 0 0 0 0 0 0 1.0281 0.4249 -0.2159 C 0 0 0 0 0 0 0.8568 -0.4574 0.8740 C 0 0 0 0 0 0 0.3951 -1.7705 0.6591 C 0 0 0 0 0 0 1.4636 1.6863 -0.0491 N 0 0 0 0 0 0 1.9372 2.3121 1.1752 C 0 0 0 0 0 0 2.0874 3.7911 1.0156 C 0 0 0 0 0 0 3.1135 4.3778 0.3931 N 0 0 0 0 0 0 2.8484 5.7424 0.4294 N 0 0 0 0 0 0 1.6741 5.8805 1.0571 C 0 0 0 0 0 0 1.1813 4.6893 1.4312 N 0 0 0 0 0 0 -0.0381 4.4301 2.0960 C 0 0 0 0 0 0 -1.0544 3.6956 1.4475 C 0 0 0 0 0 0 -2.2647 3.4247 2.1145 C 0 0 0 0 0 0 -2.4642 3.8878 3.4296 C 0 0 0 0 0 0 -1.4517 4.6204 4.0796 C 0 0 0 0 0 0 -0.2391 4.8897 3.4156 C 0 0 0 0 0 0 0.8485 7.4117 1.3513 S 0 0 0 0 0 0 2.0697 8.5489 0.6065 C 0 0 0 0 0 0 1.6898 10.0291 0.6694 C 0 0 0 0 0 0 2.5080 10.8675 0.3013 O 0 0 0 0 0 0 0.4607 10.3120 1.1304 N 0 0 0 0 0 0 -0.2069 11.5510 1.3214 C 0 0 0 0 0 0 0.3344 12.8138 0.9801 C 0 0 0 0 0 0 -0.3946 13.9987 1.1994 C 0 0 0 0 0 0 -1.6866 13.9096 1.7693 C 0 0 0 0 0 0 -2.2317 12.6574 2.1092 C 0 0 0 0 0 0 -1.4976 11.4674 1.8878 C 0 0 0 0 0 0 -1.9669 10.2048 2.1943 O 0 0 0 0 0 0 -3.2639 10.0866 2.7595 C 0 0 0 0 0 0 0.2115 15.1818 0.8368 O 0 0 0 0 0 0 -0.4975 16.3938 1.0469 C 0 0 0 0 0 0 -0.0876 -3.9937 -1.8555 H 0 0 0 0 0 0 0.0003 -4.3078 -0.1228 H 0 0 0 0 0 0 -1.4849 -3.6544 -0.8261 H 0 0 0 0 0 0 0.0466 -1.6629 -2.7393 H 0 0 0 0 0 0 0.8537 0.6346 -2.3672 H 0 0 0 0 0 0 1.0748 -0.1471 1.8841 H 0 0 0 0 0 0 0.2683 -2.4338 1.5022 H 0 0 0 0 0 0 1.6919 2.2141 -0.8818 H 0 0 0 0 0 0 1.2612 2.1001 2.0036 H 0 0 0 0 0 0 2.9082 1.8917 1.4404 H 0 0 0 0 0 0 -0.9065 3.3319 0.4400 H 0 0 0 0 0 0 -3.0392 2.8598 1.6158 H 0 0 0 0 0 0 -3.3939 3.6801 3.9401 H 0 0 0 0 0 0 -1.6047 4.9760 5.0884 H 0 0 0 0 0 0 0.5332 5.4524 3.9206 H 0 0 0 0 0 0 3.0297 8.4214 1.1079 H 0 0 0 0 0 0 2.2185 8.2816 -0.4402 H 0 0 0 0 0 0 -0.0816 9.5040 1.4073 H 0 0 0 0 0 0 1.3161 12.9061 0.5426 H 0 0 0 0 0 0 -2.2826 14.7893 1.9560 H 0 0 0 0 0 0 -3.2201 12.6392 2.5402 H 0 0 0 0 0 0 -4.0296 10.4725 2.0851 H 0 0 0 0 0 0 -3.4830 9.0339 2.9380 H 0 0 0 0 0 0 -3.3302 10.6038 3.7176 H 0 0 0 0 0 0 0.1148 17.2306 0.7112 H 0 0 0 0 0 0 -1.4269 16.4159 0.4764 H 0 0 0 0 0 0 -0.7166 16.5492 2.1041 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 9 44 1 0 0 0 9 45 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 21 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 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 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 34 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00648071 > 1.38116 > 6.56573e-05 > 1 $$$$ ZINC00648269 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.5203 -3.3406 -0.9682 C 0 0 0 0 0 0 -1.3817 -2.4946 -0.4359 C 0 0 0 0 0 0 -0.1519 -3.0941 -0.0968 C 0 0 0 0 0 0 0.9019 -2.3039 0.3999 C 0 0 0 0 0 0 0.7308 -0.9153 0.5606 C 0 0 0 0 0 0 -0.4994 -0.3079 0.2252 C 0 0 0 0 0 0 -1.5516 -1.1039 -0.2720 C 0 0 0 0 0 0 -0.6962 1.0141 0.3679 N 0 0 0 0 0 0 0.2344 2.0169 0.8567 C 0 0 0 0 0 0 -0.3544 3.3954 0.8685 C 0 0 0 0 0 0 -1.6006 3.7039 0.4854 N 0 0 0 0 0 0 -1.7185 5.0804 0.6509 N 0 0 0 0 0 0 -0.5387 5.5036 1.1205 C 0 0 0 0 0 0 0.3189 4.4830 1.2647 N 0 0 0 0 0 0 1.6473 4.5342 1.7303 C 0 0 0 0 0 0 1.9422 4.1640 3.0592 C 0 0 0 0 0 0 3.2724 4.2042 3.5204 C 0 0 0 0 0 0 4.3067 4.6127 2.6555 C 0 0 0 0 0 0 4.0120 4.9823 1.3283 C 0 0 0 0 0 0 2.6828 4.9430 0.8640 C 0 0 0 0 0 0 -0.1299 7.1732 1.5174 S 0 0 0 0 0 0 -1.6813 7.9799 0.9871 C 0 0 0 0 0 0 -1.7047 9.4979 1.1672 C 0 0 0 0 0 0 -2.5966 10.1485 0.6296 O 0 0 0 0 0 0 -0.7176 10.0302 1.9085 N 0 0 0 0 0 0 -0.4758 11.3871 2.2492 C 0 0 0 0 0 0 0.8433 11.7418 2.5980 C 0 0 0 0 0 0 1.1511 13.0643 2.9651 C 0 0 0 0 0 0 0.1398 14.0428 2.9973 C 0 0 0 0 0 0 -1.1934 13.7036 2.6652 C 0 0 0 0 0 0 -1.4917 12.3713 2.2977 C 0 0 0 0 0 0 -2.2943 14.7081 2.7080 C 0 0 0 0 0 0 -3.4790 14.4315 2.5310 O 0 0 0 0 0 0 -1.9198 16.1598 2.9864 C 0 0 0 0 0 0 -3.1728 -3.6497 -0.1514 H 0 0 0 0 0 0 -3.1151 -2.7805 -1.6903 H 0 0 0 0 0 0 -2.1444 -4.2352 -1.4656 H 0 0 0 0 0 0 -0.0119 -4.1591 -0.2154 H 0 0 0 0 0 0 1.8443 -2.7635 0.6588 H 0 0 0 0 0 0 1.5539 -0.3314 0.9430 H 0 0 0 0 0 0 -2.4976 -0.6505 -0.5305 H 0 0 0 0 0 0 -1.5961 1.4074 0.1121 H 0 0 0 0 0 0 0.5446 1.7585 1.8698 H 0 0 0 0 0 0 1.1261 2.0219 0.2286 H 0 0 0 0 0 0 1.1518 3.8523 3.7275 H 0 0 0 0 0 0 3.4995 3.9229 4.5388 H 0 0 0 0 0 0 5.3272 4.6441 3.0108 H 0 0 0 0 0 0 4.8059 5.2966 0.6660 H 0 0 0 0 0 0 2.4615 5.2279 -0.1550 H 0 0 0 0 0 0 -1.8583 7.7572 -0.0659 H 0 0 0 0 0 0 -2.5175 7.5591 1.5465 H 0 0 0 0 0 0 -0.0211 9.3590 2.1978 H 0 0 0 0 0 0 1.6324 11.0041 2.5787 H 0 0 0 0 0 0 2.1663 13.3283 3.2242 H 0 0 0 0 0 0 0.4070 15.0483 3.2871 H 0 0 0 0 0 0 -2.5150 12.1155 2.0592 H 0 0 0 0 0 0 -1.1862 16.5087 2.2605 H 0 0 0 0 0 0 -2.8033 16.7937 2.9130 H 0 0 0 0 0 0 -1.5078 16.2594 3.9899 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 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 8 1 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 9 43 1 0 0 0 9 44 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 21 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 45 1 0 0 0 17 18 1 0 0 0 17 46 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 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 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 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC00648269 > 7.93322 > 8.48595e-05 > 1 $$$$ ZINC00648271 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.0813 -3.5805 4.1279 C 0 0 0 0 0 0 0.1538 -3.2052 2.6789 C 0 0 0 0 0 0 0.7006 -4.1464 1.7837 C 0 0 0 0 0 0 0.9188 -3.7925 0.4390 C 0 0 0 0 0 0 0.5939 -2.4998 -0.0151 C 0 0 0 0 0 0 0.0479 -1.5497 0.8765 C 0 0 0 0 0 0 -0.1688 -1.9102 2.2226 C 0 0 0 0 0 0 -0.2702 -0.3038 0.4821 N 0 0 0 0 0 0 -0.2425 0.2410 -0.8658 C 0 0 0 0 0 0 -0.3861 1.7289 -0.8592 C 0 0 0 0 0 0 -1.5452 2.3709 -0.6821 N 0 0 0 0 0 0 -1.2349 3.7271 -0.6926 N 0 0 0 0 0 0 0.0893 3.8018 -0.8583 C 0 0 0 0 0 0 0.6419 2.5847 -0.9670 N 0 0 0 0 0 0 2.0110 2.2700 -1.1136 C 0 0 0 0 0 0 2.6860 1.5625 -0.0953 C 0 0 0 0 0 0 4.0493 1.2428 -0.2427 C 0 0 0 0 0 0 4.7424 1.6297 -1.4062 C 0 0 0 0 0 0 4.0712 2.3348 -2.4243 C 0 0 0 0 0 0 2.7069 2.6534 -2.2802 C 0 0 0 0 0 0 0.9964 5.3078 -0.8957 S 0 0 0 0 0 0 0.7545 5.7821 0.8533 C 0 0 1 0 0 0 -0.2753 5.5414 1.1212 H 0 0 0 0 0 0 1.6901 4.9691 1.7677 C 0 0 0 0 0 0 0.8876 7.2929 1.1079 C 0 0 0 0 0 0 0.9467 7.7054 2.2643 O 0 0 0 0 0 0 0.9107 8.0819 0.0195 N 0 0 0 0 0 0 1.0112 9.4953 -0.0893 C 0 0 0 0 0 0 0.7011 10.0676 -1.3404 C 0 0 0 0 0 0 0.7881 11.4599 -1.5369 C 0 0 0 0 0 0 1.1962 12.3097 -0.4821 C 0 0 0 0 0 0 1.5174 11.7334 0.7670 C 0 0 0 0 0 0 1.4293 10.3416 0.9646 C 0 0 0 0 0 0 1.3017 13.7881 -0.6508 C 0 0 0 0 0 0 1.6790 14.5487 0.2388 O 0 0 0 0 0 0 0.9179 14.3785 -2.0032 C 0 0 0 0 0 0 0.7799 -3.2987 4.7342 H 0 0 0 0 0 0 -0.9613 -3.0721 4.5230 H 0 0 0 0 0 0 -0.2393 -4.6542 4.2336 H 0 0 0 0 0 0 0.9541 -5.1409 2.1229 H 0 0 0 0 0 0 1.3364 -4.5145 -0.2473 H 0 0 0 0 0 0 0.7712 -2.2579 -1.0516 H 0 0 0 0 0 0 -0.5837 -1.1936 2.9163 H 0 0 0 0 0 0 -0.7847 0.2720 1.1361 H 0 0 0 0 0 0 -1.0652 -0.1847 -1.4419 H 0 0 0 0 0 0 0.6804 -0.0348 -1.3760 H 0 0 0 0 0 0 2.1603 1.2574 0.7990 H 0 0 0 0 0 0 4.5626 0.6994 0.5377 H 0 0 0 0 0 0 5.7894 1.3853 -1.5176 H 0 0 0 0 0 0 4.6037 2.6322 -3.3163 H 0 0 0 0 0 0 2.1990 3.1956 -3.0652 H 0 0 0 0 0 0 1.5465 5.2281 2.8178 H 0 0 0 0 0 0 1.5063 3.8993 1.6751 H 0 0 0 0 0 0 2.7367 5.1521 1.5227 H 0 0 0 0 0 0 0.8150 7.5700 -0.8456 H 0 0 0 0 0 0 0.3862 9.4418 -2.1630 H 0 0 0 0 0 0 0.5366 11.8565 -2.5091 H 0 0 0 0 0 0 1.8369 12.3609 1.5878 H 0 0 0 0 0 0 1.6956 9.9494 1.9346 H 0 0 0 0 0 0 1.5670 13.9875 -2.7859 H 0 0 0 0 0 0 -0.1174 14.1380 -2.2422 H 0 0 0 0 0 0 1.0221 15.4631 -1.9804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 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 21 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 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 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00648271 > 22_S_21_25_24_23 > 14.4838 > 0.000108539 > 1 > 22_S_21_25_24_23 $$$$ ZINC00648274 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.0595 1.5768 -0.7217 C 0 0 0 0 0 0 -0.8546 2.2348 -0.0807 C 0 0 0 0 0 0 -0.0289 1.5004 0.7940 C 0 0 0 0 0 0 1.0886 2.1163 1.3882 C 0 0 0 0 0 0 1.3839 3.4653 1.1126 C 0 0 0 0 0 0 0.5597 4.2092 0.2390 C 0 0 0 0 0 0 -0.5585 3.5866 -0.3533 C 0 0 0 0 0 0 0.8064 5.5005 -0.0449 N 0 0 0 0 0 0 1.9578 6.2966 0.3486 C 0 0 0 0 0 0 1.7438 7.7497 0.0695 C 0 0 0 0 0 0 1.8550 8.3056 -1.1402 N 0 0 0 0 0 0 1.5366 9.6484 -0.9710 N 0 0 0 0 0 0 1.2468 9.8051 0.3260 C 0 0 0 0 0 0 1.3630 8.6461 0.9927 N 0 0 0 0 0 0 1.1220 8.4119 2.3648 C 0 0 0 0 0 0 0.0787 7.5479 2.7621 C 0 0 0 0 0 0 -0.1526 7.3029 4.1294 C 0 0 0 0 0 0 0.6558 7.9211 5.1032 C 0 0 0 0 0 0 1.6982 8.7830 4.7097 C 0 0 0 0 0 0 1.9335 9.0270 3.3426 C 0 0 0 0 0 0 0.7399 11.3189 1.0805 S 0 0 0 0 0 0 1.6123 12.5215 0.0071 C 0 0 2 0 0 0 1.4435 12.2350 -1.0313 H 0 0 0 0 0 0 3.1281 12.4983 0.2806 C 0 0 0 0 0 0 1.0559 13.9519 0.1100 C 0 0 0 0 0 0 1.6355 14.8655 -0.4729 O 0 0 0 0 0 0 -0.0636 14.1071 0.8387 N 0 0 0 0 0 0 -0.8259 15.2725 1.1237 C 0 0 0 0 0 0 -2.0961 15.0812 1.7060 C 0 0 0 0 0 0 -2.9128 16.1819 2.0316 C 0 0 0 0 0 0 -2.4694 17.5025 1.7852 C 0 0 0 0 0 0 -1.1930 17.6926 1.2109 C 0 0 0 0 0 0 -0.3763 16.5925 0.8841 C 0 0 0 0 0 0 -3.3039 18.6938 2.1166 C 0 0 0 0 0 0 -2.9361 19.8532 1.9355 O 0 0 0 0 0 0 -4.6867 18.4501 2.7110 C 0 0 0 0 0 0 -2.9497 1.7509 -0.1170 H 0 0 0 0 0 0 -2.2370 1.9793 -1.7195 H 0 0 0 0 0 0 -1.9135 0.5003 -0.8162 H 0 0 0 0 0 0 -0.2475 0.4646 1.0123 H 0 0 0 0 0 0 1.7223 1.5529 2.0571 H 0 0 0 0 0 0 2.2479 3.9101 1.5816 H 0 0 0 0 0 0 -1.1986 4.1435 -1.0220 H 0 0 0 0 0 0 0.2583 5.9268 -0.7810 H 0 0 0 0 0 0 2.1815 6.1561 1.4062 H 0 0 0 0 0 0 2.8331 5.9614 -0.2096 H 0 0 0 0 0 0 -0.5421 7.0645 2.0203 H 0 0 0 0 0 0 -0.9500 6.6385 4.4300 H 0 0 0 0 0 0 0.4768 7.7331 6.1524 H 0 0 0 0 0 0 2.3182 9.2570 5.4570 H 0 0 0 0 0 0 2.7357 9.6888 3.0485 H 0 0 0 0 0 0 3.5518 11.5122 0.0926 H 0 0 0 0 0 0 3.6591 13.1999 -0.3644 H 0 0 0 0 0 0 3.3476 12.7687 1.3136 H 0 0 0 0 0 0 -0.4123 13.2382 1.2172 H 0 0 0 0 0 0 -2.4597 14.0834 1.9051 H 0 0 0 0 0 0 -3.8797 15.9898 2.4720 H 0 0 0 0 0 0 -0.8290 18.6924 1.0167 H 0 0 0 0 0 0 0.5941 16.7931 0.4559 H 0 0 0 0 0 0 -4.6038 17.9241 3.6614 H 0 0 0 0 0 0 -5.1904 19.4004 2.8870 H 0 0 0 0 0 0 -5.2955 17.8605 2.0264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 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 21 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 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 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00648274 > 22_R_21_25_24_23 > 14.4466 > 9.91822e-05 > 1 > 22_R_21_25_24_23 $$$$ ZINC00648583 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.0310 -2.2797 -1.6145 C 0 0 0 0 0 0 -0.2770 -1.6524 -0.4597 C 0 0 0 0 0 0 -0.0742 -2.3787 0.7310 C 0 0 0 0 0 0 0.6258 -1.7914 1.8016 C 0 0 0 0 0 0 1.1233 -0.4789 1.6877 C 0 0 0 0 0 0 0.9219 0.2568 0.4986 C 0 0 0 0 0 0 0.2200 -0.3371 -0.5707 C 0 0 0 0 0 0 1.3775 1.5139 0.3537 N 0 0 0 0 0 0 2.2216 2.2681 1.2666 C 0 0 0 0 0 0 2.2922 3.7120 0.8852 C 0 0 0 0 0 0 3.0513 4.1907 -0.1045 N 0 0 0 0 0 0 2.7925 5.5560 -0.1541 N 0 0 0 0 0 0 1.8842 5.8011 0.7979 C 0 0 0 0 0 0 1.5582 4.6785 1.4575 N 0 0 0 0 0 0 0.6262 4.5350 2.5091 C 0 0 0 0 0 0 -0.5407 3.7638 2.3188 C 0 0 0 0 0 0 -1.4630 3.6081 3.3715 C 0 0 0 0 0 0 -1.2232 4.2229 4.6159 C 0 0 0 0 0 0 -0.0590 4.9919 4.8090 C 0 0 0 0 0 0 0.8663 5.1467 3.7585 C 0 0 0 0 0 0 1.1762 7.3796 1.1492 S 0 0 0 0 0 0 2.0496 8.3736 -0.1119 C 0 0 0 0 0 0 1.6769 9.8566 -0.1320 C 0 0 0 0 0 0 2.2232 10.5941 -0.9478 O 0 0 0 0 0 0 0.7484 10.2542 0.7559 N 0 0 0 0 0 0 0.1888 11.5402 0.9866 C 0 0 0 0 0 0 -0.9760 11.6017 1.7794 C 0 0 0 0 0 0 -1.5869 12.8381 2.0672 C 0 0 0 0 0 0 -1.0373 14.0433 1.5702 C 0 0 0 0 0 0 0.1354 13.9804 0.7853 C 0 0 0 0 0 0 0.7461 12.7446 0.4963 C 0 0 0 0 0 0 -1.6539 15.3719 1.8533 C 0 0 0 0 0 0 -1.1874 16.4371 1.4535 O 0 0 0 0 0 0 -2.9323 15.3999 2.6839 C 0 0 0 0 0 0 -2.0885 -2.0209 -1.5585 H 0 0 0 0 0 0 -0.6408 -1.9278 -2.5700 H 0 0 0 0 0 0 -0.9417 -3.3663 -1.5962 H 0 0 0 0 0 0 -0.4526 -3.3865 0.8283 H 0 0 0 0 0 0 0.7827 -2.3487 2.7133 H 0 0 0 0 0 0 1.6571 -0.0555 2.5243 H 0 0 0 0 0 0 0.0569 0.2141 -1.4854 H 0 0 0 0 0 0 1.3184 1.9254 -0.5688 H 0 0 0 0 0 0 1.8599 2.1777 2.2909 H 0 0 0 0 0 0 3.2307 1.8542 1.2469 H 0 0 0 0 0 0 -0.7281 3.2828 1.3686 H 0 0 0 0 0 0 -2.3536 3.0142 3.2235 H 0 0 0 0 0 0 -1.9321 4.1027 5.4230 H 0 0 0 0 0 0 0.1252 5.4624 5.7642 H 0 0 0 0 0 0 1.7584 5.7366 3.9145 H 0 0 0 0 0 0 3.1252 8.2946 0.0502 H 0 0 0 0 0 0 1.8453 7.9597 -1.1000 H 0 0 0 0 0 0 0.3788 9.4969 1.3124 H 0 0 0 0 0 0 -1.4169 10.6965 2.1715 H 0 0 0 0 0 0 -2.4799 12.8393 2.6739 H 0 0 0 0 0 0 0.5781 14.8879 0.3976 H 0 0 0 0 0 0 1.6465 12.7513 -0.0995 H 0 0 0 0 0 0 -3.7165 14.8246 2.1929 H 0 0 0 0 0 0 -2.7501 14.9856 3.6749 H 0 0 0 0 0 0 -3.2804 16.4262 2.7992 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 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 8 1 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 9 43 1 0 0 0 9 44 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 21 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 45 1 0 0 0 17 18 1 0 0 0 17 46 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 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 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 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC00648583 > 11.5824 > 7.43909e-05 > 1 $$$$ ZINC00649330 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.4389 2.0993 -2.0973 C 0 0 0 0 0 0 -0.3695 2.4705 -1.0906 C 0 0 0 0 0 0 0.2669 1.4686 -0.3319 C 0 0 0 0 0 0 1.2644 1.8187 0.5969 C 0 0 0 0 0 0 1.6289 3.1678 0.7721 C 0 0 0 0 0 0 0.9940 4.1840 0.0150 C 0 0 0 0 0 0 -0.0005 3.8198 -0.9148 C 0 0 0 0 0 0 1.2827 5.5257 0.1203 O 0 0 0 0 0 0 2.1837 5.9402 1.1388 C 0 0 0 0 0 0 2.2113 7.4366 1.1165 C 0 0 0 0 0 0 3.2560 8.1770 0.7289 N 0 0 0 0 0 0 2.8577 9.5026 0.8701 N 0 0 0 0 0 0 1.6023 9.4689 1.3319 C 0 0 0 0 0 0 1.1815 8.2075 1.5002 N 0 0 0 0 0 0 -0.0728 7.7807 1.9835 C 0 0 0 0 0 0 -1.0494 7.2967 1.0879 C 0 0 0 0 0 0 -2.2972 6.8620 1.5748 C 0 0 0 0 0 0 -2.5724 6.9149 2.9554 C 0 0 0 0 0 0 -1.5993 7.4014 3.8503 C 0 0 0 0 0 0 -0.3492 7.8335 3.3661 C 0 0 0 0 0 0 0.6034 10.8779 1.6911 S 0 0 0 0 0 0 1.7451 12.1898 1.1279 C 0 0 0 0 0 0 1.1950 13.6111 1.2532 C 0 0 0 0 0 0 1.8592 14.5484 0.8174 O 0 0 0 0 0 0 -0.0081 13.7345 1.8401 N 0 0 0 0 0 0 -0.8040 14.8871 2.0905 C 0 0 0 0 0 0 -0.2876 16.2056 2.0583 C 0 0 0 0 0 0 -1.1097 17.3188 2.3314 C 0 0 0 0 0 0 -2.4741 17.1060 2.6345 C 0 0 0 0 0 0 -2.9933 15.7998 2.6812 C 0 0 0 0 0 0 -2.1677 14.6885 2.4157 C 0 0 0 0 0 0 -2.7651 13.2920 2.4753 C 0 0 0 0 0 0 -0.5056 18.6046 2.2504 N 0 0 0 0 0 0 -0.9417 19.7864 2.7186 C 0 0 0 0 0 0 -1.9848 19.9567 3.3437 O 0 0 0 0 0 0 -0.0352 20.9795 2.4482 C 0 0 0 0 0 0 -2.1757 2.8972 -2.1950 H 0 0 0 0 0 0 -0.9898 1.9247 -3.0753 H 0 0 0 0 0 0 -1.9638 1.1932 -1.7933 H 0 0 0 0 0 0 -0.0037 0.4302 -0.4608 H 0 0 0 0 0 0 1.7537 1.0487 1.1755 H 0 0 0 0 0 0 2.4022 3.3921 1.4904 H 0 0 0 0 0 0 -0.4826 4.5909 -1.4979 H 0 0 0 0 0 0 1.8575 5.6036 2.1241 H 0 0 0 0 0 0 3.1873 5.5562 0.9500 H 0 0 0 0 0 0 -0.8405 7.2491 0.0283 H 0 0 0 0 0 0 -3.0421 6.4856 0.8885 H 0 0 0 0 0 0 -3.5305 6.5807 3.3279 H 0 0 0 0 0 0 -1.8118 7.4419 4.9090 H 0 0 0 0 0 0 0.3934 8.2061 4.0573 H 0 0 0 0 0 0 2.6722 12.1307 1.6992 H 0 0 0 0 0 0 2.0030 12.0155 0.0826 H 0 0 0 0 0 0 -0.4255 12.8489 2.0865 H 0 0 0 0 0 0 0.7531 16.3808 1.8356 H 0 0 0 0 0 0 -3.1450 17.9287 2.8312 H 0 0 0 0 0 0 -4.0373 15.6612 2.9211 H 0 0 0 0 0 0 -2.2764 12.6996 3.2493 H 0 0 0 0 0 0 -3.8308 13.3247 2.7036 H 0 0 0 0 0 0 -2.6459 12.7836 1.5179 H 0 0 0 0 0 0 0.4007 18.6239 1.8107 H 0 0 0 0 0 0 0.1168 21.1109 1.3770 H 0 0 0 0 0 0 -0.4830 21.8926 2.8417 H 0 0 0 0 0 0 0.9329 20.8417 2.9295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 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 21 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 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 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC00649330 > 7.00453 > 5.26345e-05 > 1 $$$$ ZINC00649879 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.2559 3.6915 5.6260 C 0 0 0 0 0 0 -0.3743 3.9836 4.4293 C 0 0 0 0 0 0 0.7540 4.8181 4.5679 C 0 0 0 0 0 0 1.5731 5.0904 3.4553 C 0 0 0 0 0 0 1.2639 4.5330 2.1964 C 0 0 0 0 0 0 0.1342 3.6991 2.0578 C 0 0 0 0 0 0 -0.6823 3.4257 3.1716 C 0 0 0 0 0 0 2.0912 4.7938 1.0819 N 0 0 0 0 0 0 2.8317 3.9099 0.3960 C 0 0 0 0 0 0 3.4695 4.4888 -0.6251 N 0 0 0 0 0 0 3.1195 5.8337 -0.5767 N 0 0 0 0 0 0 2.2842 5.9676 0.4605 C 0 0 0 0 0 0 1.5084 7.4734 0.9574 S 0 0 0 0 0 0 2.2232 8.5933 -0.2977 C 0 0 0 0 0 0 1.7644 10.0485 -0.1955 C 0 0 0 0 0 0 2.2169 10.8699 -0.9881 O 0 0 0 0 0 0 0.8688 10.3290 0.7678 N 0 0 0 0 0 0 0.2493 11.5597 1.1166 C 0 0 0 0 0 0 -0.8661 11.4966 1.9776 C 0 0 0 0 0 0 -1.5304 12.6710 2.3828 C 0 0 0 0 0 0 -1.0850 13.9378 1.9375 C 0 0 0 0 0 0 0.0387 13.9995 1.0839 C 0 0 0 0 0 0 0.7028 12.8258 0.6775 C 0 0 0 0 0 0 -1.7608 15.2039 2.3447 C 0 0 0 0 0 0 -1.3831 16.3199 1.9926 O 0 0 0 0 0 0 -2.9859 15.0977 3.2462 C 0 0 0 0 0 0 2.8902 2.4478 0.7028 C 0 0 0 0 0 0 2.0267 1.6797 -0.1802 N 0 0 0 0 0 0 1.6696 0.3885 -0.0683 C 0 0 0 0 0 0 2.0276 -0.3918 1.0523 C 0 0 0 0 0 0 1.6317 -1.7408 1.1369 C 0 0 0 0 0 0 0.8695 -2.3320 0.0997 C 0 0 0 0 0 0 0.5172 -1.5458 -1.0141 C 0 0 0 0 0 0 0.9124 -0.1976 -1.1006 C 0 0 0 0 0 0 0.4398 -3.6405 0.1002 O 0 0 0 0 0 0 0.7957 -4.4626 1.2019 C 0 0 0 0 0 0 -2.0569 4.4282 5.6921 H 0 0 0 0 0 0 -1.7058 2.7014 5.5461 H 0 0 0 0 0 0 -0.6813 3.7246 6.5522 H 0 0 0 0 0 0 0.9965 5.2525 5.5272 H 0 0 0 0 0 0 2.4370 5.7292 3.5717 H 0 0 0 0 0 0 -0.1062 3.2607 1.0991 H 0 0 0 0 0 0 -1.5446 2.7847 3.0542 H 0 0 0 0 0 0 3.3108 8.5725 -0.2196 H 0 0 0 0 0 0 1.9685 8.2270 -1.2929 H 0 0 0 0 0 0 0.5793 9.5158 1.2919 H 0 0 0 0 0 0 -1.2274 10.5421 2.3324 H 0 0 0 0 0 0 -2.3828 12.5769 3.0387 H 0 0 0 0 0 0 0.4020 14.9561 0.7336 H 0 0 0 0 0 0 1.5627 12.9275 0.0325 H 0 0 0 0 0 0 -2.7197 14.6336 4.1951 H 0 0 0 0 0 0 -3.3870 16.0904 3.4497 H 0 0 0 0 0 0 -3.7626 14.5062 2.7627 H 0 0 0 0 0 0 2.6210 2.2819 1.7460 H 0 0 0 0 0 0 3.9201 2.1092 0.5813 H 0 0 0 0 0 0 1.8544 2.1368 -1.0668 H 0 0 0 0 0 0 2.6083 0.0253 1.8603 H 0 0 0 0 0 0 1.9271 -2.3005 2.0104 H 0 0 0 0 0 0 -0.0633 -1.9848 -1.8119 H 0 0 0 0 0 0 0.6250 0.3772 -1.9686 H 0 0 0 0 0 0 0.3826 -4.0786 2.1356 H 0 0 0 0 0 0 0.3908 -5.4630 1.0497 H 0 0 0 0 0 0 1.8785 -4.5563 1.2961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 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 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 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 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 24 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 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC00649879 > 5.82112 > 6.34866e-05 > 1 $$$$ ZINC00649899 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.4635 -16.9195 -2.3723 C 0 0 0 0 0 0 -0.6992 -15.5999 -3.0989 C 0 0 0 0 0 0 -1.4745 -15.5811 -4.0536 O 0 0 0 0 0 0 0.0299 -14.3947 -2.6085 C 0 0 0 0 0 0 -0.1548 -13.1599 -3.2690 C 0 0 0 0 0 0 0.5190 -12.0030 -2.8323 C 0 0 0 0 0 0 1.3957 -12.0560 -1.7291 C 0 0 0 0 0 0 1.5761 -13.2888 -1.0582 C 0 0 0 0 0 0 0.9021 -14.4459 -1.4959 C 0 0 0 0 0 0 2.0272 -10.8418 -1.3458 N 0 0 0 0 0 0 3.0557 -10.6221 -0.5075 C 0 0 0 0 0 0 3.6578 -11.5004 0.1043 O 0 0 0 0 0 0 3.4884 -9.1667 -0.3261 C 0 0 0 0 0 0 2.6918 -7.9832 -1.4681 S 0 0 0 0 0 0 3.4717 -6.4987 -0.9180 C 0 0 0 0 0 0 4.3330 -6.4090 0.1026 N 0 0 0 0 0 0 4.6758 -5.0653 0.2076 N 0 0 0 0 0 0 4.0076 -4.4424 -0.7669 C 0 0 0 0 0 0 3.2520 -5.2967 -1.4733 N 0 0 0 0 0 0 2.3924 -4.9877 -2.5502 C 0 0 0 0 0 0 1.2581 -4.1773 -2.3381 C 0 0 0 0 0 0 0.4068 -3.8546 -3.4124 C 0 0 0 0 0 0 0.6805 -4.3410 -4.7151 C 0 0 0 0 0 0 1.8174 -5.1492 -4.9151 C 0 0 0 0 0 0 2.6721 -5.4720 -3.8441 C 0 0 0 0 0 0 -0.0956 -4.0758 -5.8211 O 0 0 0 0 0 0 -1.2534 -3.2710 -5.6513 C 0 0 0 0 0 0 4.0497 -2.9669 -1.0041 C 0 0 0 0 0 0 3.2029 -2.2491 -0.0639 N 0 0 0 0 0 0 2.8385 -0.9563 -0.1024 C 0 0 0 0 0 0 2.1159 -0.4242 0.9855 C 0 0 0 0 0 0 1.7122 0.9251 0.9786 C 0 0 0 0 0 0 2.0289 1.7495 -0.1162 C 0 0 0 0 0 0 2.7501 1.2254 -1.2042 C 0 0 0 0 0 0 3.1551 -0.1236 -1.1996 C 0 0 0 0 0 0 1.6394 3.0451 -0.1233 F 0 0 0 0 0 0 -0.7687 -16.8382 -1.3296 H 0 0 0 0 0 0 -1.0453 -17.7134 -2.8400 H 0 0 0 0 0 0 0.5900 -17.1939 -2.4164 H 0 0 0 0 0 0 -0.8189 -13.0958 -4.1203 H 0 0 0 0 0 0 0.3566 -11.0742 -3.3599 H 0 0 0 0 0 0 2.2234 -13.3749 -0.1985 H 0 0 0 0 0 0 1.0702 -15.3662 -0.9570 H 0 0 0 0 0 0 1.6925 -10.0023 -1.7966 H 0 0 0 0 0 0 4.5704 -9.1135 -0.4535 H 0 0 0 0 0 0 3.2741 -8.8752 0.7026 H 0 0 0 0 0 0 1.0396 -3.7942 -1.3512 H 0 0 0 0 0 0 -0.4497 -3.2301 -3.2098 H 0 0 0 0 0 0 2.0341 -5.5243 -5.9048 H 0 0 0 0 0 0 3.5388 -6.0926 -4.0213 H 0 0 0 0 0 0 -0.9963 -2.2722 -5.2962 H 0 0 0 0 0 0 -1.7575 -3.1591 -6.6112 H 0 0 0 0 0 0 -1.9608 -3.7306 -4.9597 H 0 0 0 0 0 0 3.7547 -2.7534 -2.0316 H 0 0 0 0 0 0 5.0803 -2.6273 -0.8912 H 0 0 0 0 0 0 3.0665 -2.7487 0.8063 H 0 0 0 0 0 0 1.8630 -1.0421 1.8346 H 0 0 0 0 0 0 1.1592 1.3317 1.8119 H 0 0 0 0 0 0 2.9917 1.8626 -2.0417 H 0 0 0 0 0 0 3.7081 -0.4980 -2.0472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 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 14 1 0 0 0 13 45 1 0 0 0 13 46 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 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 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 24 49 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 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00649899 > 1.69848 > 7.01313e-05 > 1 $$$$ ZINC00650615 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.1543 -3.1828 0.5348 C 0 0 0 0 0 0 2.9668 -3.7557 1.3133 C 0 0 0 0 0 0 1.8859 -3.9711 0.4228 O 0 0 0 0 0 0 0.7293 -4.4757 0.8965 C 0 0 0 0 0 0 0.5520 -4.7626 2.0812 O 0 0 0 0 0 0 -0.3079 -4.6458 -0.1618 C 0 0 0 0 0 0 -0.0732 -4.2647 -1.5046 C 0 0 0 0 0 0 -1.0776 -4.4283 -2.4767 C 0 0 0 0 0 0 -2.3223 -4.9780 -2.1200 C 0 0 0 0 0 0 -2.5711 -5.3783 -0.7911 C 0 0 0 0 0 0 -1.5620 -5.1989 0.1851 C 0 0 0 0 0 0 -3.8564 -5.9085 -0.5012 N 0 0 0 0 0 0 -4.2426 -6.7012 0.5130 C 0 0 0 0 0 0 -3.4962 -7.1347 1.3867 O 0 0 0 0 0 0 -5.7166 -7.0927 0.5277 C 0 0 0 0 0 0 -6.3621 -7.5139 -1.1207 S 0 0 0 0 0 0 -7.7851 -8.3696 -0.5533 C 0 0 0 0 0 0 -8.8209 -7.7547 0.0129 N 0 0 0 0 0 0 -9.7020 -8.7593 0.3393 N 0 0 0 0 0 0 -9.1275 -9.8985 -0.0603 C 0 0 0 0 0 0 -7.9169 -9.7072 -0.6291 N 0 0 0 0 0 0 -6.9725 -10.6895 -1.1426 C 0 0 0 0 0 0 -6.0397 -11.1666 -0.0439 C 0 0 0 0 0 0 -4.7915 -10.5378 0.1506 C 0 0 0 0 0 0 -3.9436 -10.9521 1.1949 C 0 0 0 0 0 0 -4.3326 -12.0083 2.0405 C 0 0 0 0 0 0 -5.5701 -12.6501 1.8405 C 0 0 0 0 0 0 -6.4222 -12.2306 0.8007 C 0 0 0 0 0 0 -9.7651 -11.1942 0.1368 C 0 0 0 0 0 0 -10.1434 -11.9861 -0.9686 C 0 0 0 0 0 0 -10.7447 -13.2443 -0.7665 C 0 0 0 0 0 0 -10.9728 -13.7121 0.5432 C 0 0 0 0 0 0 -10.6062 -12.9201 1.6475 C 0 0 0 0 0 0 -10.0076 -11.6613 1.4451 C 0 0 0 0 0 0 -11.5494 -14.9286 0.7532 O 0 0 0 0 0 0 4.4772 -3.8694 -0.2481 H 0 0 0 0 0 0 3.8937 -2.2342 0.0649 H 0 0 0 0 0 0 5.0024 -3.0068 1.1964 H 0 0 0 0 0 0 2.6648 -3.0650 2.1022 H 0 0 0 0 0 0 3.2472 -4.6963 1.7899 H 0 0 0 0 0 0 0.8747 -3.8392 -1.8021 H 0 0 0 0 0 0 -0.8922 -4.1305 -3.4985 H 0 0 0 0 0 0 -3.0808 -5.0960 -2.8802 H 0 0 0 0 0 0 -1.7378 -5.4762 1.2149 H 0 0 0 0 0 0 -4.5754 -5.7375 -1.1879 H 0 0 0 0 0 0 -5.8384 -7.9513 1.1902 H 0 0 0 0 0 0 -6.3061 -6.2808 0.9544 H 0 0 0 0 0 0 -7.5116 -11.5358 -1.5660 H 0 0 0 0 0 0 -6.4009 -10.2511 -1.9613 H 0 0 0 0 0 0 -4.4774 -9.7262 -0.4895 H 0 0 0 0 0 0 -2.9967 -10.4533 1.3495 H 0 0 0 0 0 0 -3.6815 -12.3245 2.8428 H 0 0 0 0 0 0 -5.8680 -13.4615 2.4889 H 0 0 0 0 0 0 -7.3715 -12.7279 0.6619 H 0 0 0 0 0 0 -9.9772 -11.6257 -1.9732 H 0 0 0 0 0 0 -11.0283 -13.8397 -1.6219 H 0 0 0 0 0 0 -10.7869 -13.2768 2.6514 H 0 0 0 0 0 0 -9.7291 -11.0529 2.2939 H 0 0 0 0 0 0 -11.8041 -15.3784 -0.0373 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 3 1 0 0 0 2 39 1 0 0 0 2 40 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 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 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 16 1 0 0 0 15 46 1 0 0 0 15 47 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 29 1 0 0 0 21 22 1 0 0 0 22 23 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 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC00650615 > -6.23524 > 6.28812e-05 > 1 $$$$ ZINC00650770 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 6.5521 -0.0471 -0.9931 C 0 0 0 0 0 0 5.3485 -0.9546 -0.8458 C 0 0 0 0 0 0 4.4525 -1.1220 -1.9203 C 0 0 0 0 0 0 3.3345 -1.9675 -1.7873 C 0 0 0 0 0 0 3.1080 -2.6669 -0.5780 C 0 0 0 0 0 0 3.9994 -2.4807 0.4992 C 0 0 0 0 0 0 5.1176 -1.6359 0.3656 C 0 0 0 0 0 0 2.0028 -3.5325 -0.3660 N 0 0 0 0 0 0 1.2186 -4.1586 -1.2607 C 0 0 0 0 0 0 1.3583 -4.0961 -2.4796 O 0 0 0 0 0 0 0.0804 -4.9899 -0.6717 C 0 0 0 0 0 0 0.5577 -5.8898 0.8367 S 0 0 0 0 0 0 1.1386 -7.3444 0.0360 C 0 0 0 0 0 0 0.3400 -8.2772 -0.4923 N 0 0 0 0 0 0 1.1826 -9.2538 -1.0161 N 0 0 0 0 0 0 2.4265 -8.8280 -0.7758 C 0 0 0 0 0 0 2.4297 -7.6651 -0.1089 N 0 0 0 0 0 0 3.5548 -6.9221 0.3046 C 0 0 0 0 0 0 3.9076 -6.8873 1.6696 C 0 0 0 0 0 0 5.0322 -6.1521 2.0865 C 0 0 0 0 0 0 5.8033 -5.4543 1.1384 C 0 0 0 0 0 0 5.4505 -5.4870 -0.2250 C 0 0 0 0 0 0 4.3182 -6.2210 -0.6563 C 0 0 0 0 0 0 3.9111 -6.3039 -1.9708 O 0 0 0 0 0 0 4.5239 -5.4454 -2.9208 C 0 0 0 0 0 0 3.6673 -9.5757 -1.1432 C 0 0 0 0 0 0 4.1785 -10.3676 -0.0342 N 0 0 0 0 0 0 5.3656 -10.9922 0.0521 C 0 0 0 0 0 0 6.3441 -10.8791 -0.9590 C 0 0 0 0 0 0 7.5787 -11.5451 -0.8335 C 0 0 0 0 0 0 7.8550 -12.3364 0.3083 C 0 0 0 0 0 0 6.8728 -12.4434 1.3117 C 0 0 0 0 0 0 5.6381 -11.7791 1.1876 C 0 0 0 0 0 0 9.0329 -13.0201 0.5135 O 0 0 0 0 0 0 10.0342 -12.9458 -0.4907 C 0 0 0 0 0 0 6.3381 0.7745 -1.6774 H 0 0 0 0 0 0 6.8371 0.3828 -0.0324 H 0 0 0 0 0 0 7.4009 -0.6081 -1.3846 H 0 0 0 0 0 0 4.6142 -0.6009 -2.8528 H 0 0 0 0 0 0 2.6620 -2.0642 -2.6267 H 0 0 0 0 0 0 3.8433 -2.9994 1.4340 H 0 0 0 0 0 0 5.7960 -1.5143 1.1976 H 0 0 0 0 0 0 1.8044 -3.7740 0.5934 H 0 0 0 0 0 0 -0.7413 -4.3162 -0.4308 H 0 0 0 0 0 0 -0.2972 -5.6858 -1.4226 H 0 0 0 0 0 0 3.3191 -7.4285 2.3964 H 0 0 0 0 0 0 5.3059 -6.1284 3.1316 H 0 0 0 0 0 0 6.6684 -4.8898 1.4554 H 0 0 0 0 0 0 6.0624 -4.9355 -0.9223 H 0 0 0 0 0 0 4.4628 -4.4003 -2.6185 H 0 0 0 0 0 0 5.5686 -5.7132 -3.0813 H 0 0 0 0 0 0 4.0059 -5.5395 -3.8752 H 0 0 0 0 0 0 3.4406 -10.2345 -1.9825 H 0 0 0 0 0 0 4.4217 -8.8694 -1.4892 H 0 0 0 0 0 0 3.4814 -10.5870 0.6641 H 0 0 0 0 0 0 6.1662 -10.2859 -1.8426 H 0 0 0 0 0 0 8.2972 -11.4315 -1.6299 H 0 0 0 0 0 0 7.0708 -13.0441 2.1869 H 0 0 0 0 0 0 4.9067 -11.8818 1.9755 H 0 0 0 0 0 0 10.3785 -11.9209 -0.6351 H 0 0 0 0 0 0 10.8941 -13.5421 -0.1859 H 0 0 0 0 0 0 9.6765 -13.3452 -1.4407 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 12 1 0 0 0 11 44 1 0 0 0 11 45 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 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 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 24 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00650770 > -6.73774 > 0.000113747 > 1 $$$$ ZINC00650815 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.4237 9.6383 0.7786 C 0 0 0 0 0 0 2.6331 8.8951 0.8090 O 0 0 0 0 0 0 2.5513 7.5201 0.8089 C 0 0 0 0 0 0 3.7668 6.8092 0.8310 C 0 0 0 0 0 0 3.7803 5.4016 0.8324 C 0 0 0 0 0 0 2.5714 4.6804 0.8121 C 0 0 0 0 0 0 1.3481 5.3835 0.7900 C 0 0 0 0 0 0 1.3363 6.7920 0.7883 C 0 0 0 0 0 0 2.6144 3.3377 0.8140 N 0 0 0 0 0 0 1.5062 2.4005 0.7343 C 0 0 0 0 0 0 1.9585 0.9722 0.7754 C 0 0 0 0 0 0 3.2105 0.5612 0.5309 N 0 0 0 0 0 0 3.1891 -0.8233 0.6679 N 0 0 0 0 0 0 1.9317 -1.1430 0.9891 C 0 0 0 0 0 0 1.1546 -0.0561 1.0790 N 0 0 0 0 0 0 -0.2240 -0.0025 1.3726 C 0 0 0 0 0 0 -0.6704 -0.2661 2.6843 C 0 0 0 0 0 0 -2.0436 -0.2087 2.9850 C 0 0 0 0 0 0 -2.9686 0.1140 1.9748 C 0 0 0 0 0 0 -2.5242 0.3747 0.6637 C 0 0 0 0 0 0 -1.1445 0.3166 0.3484 C 0 0 0 0 0 0 -0.6348 0.5622 -0.9080 O 0 0 0 0 0 0 -1.5375 0.6107 -2.0025 C 0 0 0 0 0 0 1.3759 -2.7896 1.2618 S 0 0 0 0 0 0 1.3020 -3.2805 -0.4891 C 0 0 0 0 0 0 -0.0364 -2.9498 -1.1467 C 0 0 0 0 0 0 -0.0589 -2.5047 -2.2913 O 0 0 0 0 0 0 -1.1253 -3.1830 -0.3935 N 0 0 0 0 0 0 -2.5000 -3.0246 -0.7122 C 0 0 0 0 0 0 -3.4096 -2.9587 0.3646 C 0 0 0 0 0 0 -4.7895 -2.8084 0.1276 C 0 0 0 0 0 0 -5.2739 -2.7350 -1.1917 C 0 0 0 0 0 0 -4.3765 -2.8185 -2.2727 C 0 0 0 0 0 0 -2.9961 -2.9685 -2.0371 C 0 0 0 0 0 0 0.8088 9.4350 1.6564 H 0 0 0 0 0 0 1.6560 10.7032 0.7790 H 0 0 0 0 0 0 0.8485 9.4270 -0.1238 H 0 0 0 0 0 0 4.7002 7.3518 0.8465 H 0 0 0 0 0 0 4.7285 4.8846 0.8493 H 0 0 0 0 0 0 0.4062 4.8571 0.7731 H 0 0 0 0 0 0 0.3795 7.2895 0.7706 H 0 0 0 0 0 0 3.5152 2.8733 0.7603 H 0 0 0 0 0 0 0.9574 2.5647 -0.1938 H 0 0 0 0 0 0 0.8198 2.5811 1.5621 H 0 0 0 0 0 0 0.0400 -0.5107 3.4613 H 0 0 0 0 0 0 -2.3862 -0.4089 3.9903 H 0 0 0 0 0 0 -4.0241 0.1586 2.2025 H 0 0 0 0 0 0 -3.2626 0.6132 -0.0866 H 0 0 0 0 0 0 -0.9707 0.6595 -2.9321 H 0 0 0 0 0 0 -2.1634 -0.2803 -2.0483 H 0 0 0 0 0 0 -2.1728 1.4956 -1.9539 H 0 0 0 0 0 0 2.1149 -2.8117 -1.0460 H 0 0 0 0 0 0 1.4576 -4.3567 -0.5577 H 0 0 0 0 0 0 -0.9170 -3.4556 0.5554 H 0 0 0 0 0 0 -3.0549 -3.0074 1.3840 H 0 0 0 0 0 0 -5.4768 -2.7507 0.9591 H 0 0 0 0 0 0 -6.3329 -2.6222 -1.3754 H 0 0 0 0 0 0 -4.7453 -2.7727 -3.2871 H 0 0 0 0 0 0 -2.3359 -3.0415 -2.8886 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 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 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 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 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 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 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC00650815 > -5.36075 > 9.31787e-05 > 1 $$$$ ZINC00650893 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.3945 -15.1400 -0.2633 C 0 0 0 0 0 0 -1.8352 -13.8423 0.4047 C 0 0 0 0 0 0 -2.6440 -13.8984 1.3297 O 0 0 0 0 0 0 -1.2561 -12.5652 -0.1037 C 0 0 0 0 0 0 -1.6332 -11.3467 0.5029 C 0 0 0 0 0 0 -1.1047 -10.1232 0.0481 C 0 0 0 0 0 0 -0.1837 -10.0915 -1.0193 C 0 0 0 0 0 0 0.1891 -11.3090 -1.6368 C 0 0 0 0 0 0 -0.3399 -12.5326 -1.1810 C 0 0 0 0 0 0 0.2928 -8.8156 -1.4258 N 0 0 0 0 0 0 1.3253 -8.4869 -2.2225 C 0 0 0 0 0 0 2.0765 -9.2957 -2.7606 O 0 0 0 0 0 0 1.5636 -6.9938 -2.4515 C 0 0 0 0 0 0 0.5173 -5.8838 -1.4433 S 0 0 0 0 0 0 1.1402 -4.3272 -1.9946 C 0 0 0 0 0 0 2.0472 -4.1784 -2.9602 N 0 0 0 0 0 0 2.2247 -2.8232 -3.0952 N 0 0 0 0 0 0 1.4175 -2.2537 -2.1941 C 0 0 0 0 0 0 0.7071 -3.1579 -1.4822 N 0 0 0 0 0 0 -0.3026 -2.9272 -0.4579 C 0 0 0 0 0 0 -1.6687 -2.5947 -1.0752 C 0 0 0 0 0 0 -2.7030 -2.2975 -0.0094 C 0 0 0 0 0 0 -3.4808 -3.3407 0.5353 C 0 0 0 0 0 0 -4.4352 -3.0627 1.5331 C 0 0 0 0 0 0 -4.6141 -1.7424 1.9894 C 0 0 0 0 0 0 -3.8382 -0.6994 1.4477 C 0 0 0 0 0 0 -2.8834 -0.9759 0.4500 C 0 0 0 0 0 0 1.3015 -0.8021 -2.0699 C 0 0 0 0 0 0 1.5863 -0.1798 -0.8344 C 0 0 0 0 0 0 1.4376 1.2126 -0.6846 C 0 0 0 0 0 0 1.0066 1.9930 -1.7737 C 0 0 0 0 0 0 0.7379 1.3829 -3.0136 C 0 0 0 0 0 0 0.8936 -0.0080 -3.1707 C 0 0 0 0 0 0 0.6435 -0.5571 -4.3968 O 0 0 0 0 0 0 -0.3163 -15.2673 -0.1709 H 0 0 0 0 0 0 -1.8828 -15.9904 0.2122 H 0 0 0 0 0 0 -1.6649 -15.1344 -1.3187 H 0 0 0 0 0 0 -2.3344 -11.3468 1.3263 H 0 0 0 0 0 0 -1.4128 -9.2091 0.5345 H 0 0 0 0 0 0 0.8766 -11.3331 -2.4688 H 0 0 0 0 0 0 -0.0269 -13.4383 -1.6787 H 0 0 0 0 0 0 -0.1795 -8.0158 -1.0304 H 0 0 0 0 0 0 1.3987 -6.7837 -3.5089 H 0 0 0 0 0 0 2.6134 -6.7823 -2.2444 H 0 0 0 0 0 0 -0.3803 -3.8054 0.1830 H 0 0 0 0 0 0 0.0238 -2.1171 0.1918 H 0 0 0 0 0 0 -1.5886 -1.7321 -1.7390 H 0 0 0 0 0 0 -2.0177 -3.4235 -1.6931 H 0 0 0 0 0 0 -3.3500 -4.3567 0.1914 H 0 0 0 0 0 0 -5.0316 -3.8623 1.9483 H 0 0 0 0 0 0 -5.3474 -1.5295 2.7539 H 0 0 0 0 0 0 -3.9766 0.3137 1.7968 H 0 0 0 0 0 0 -2.2921 -0.1694 0.0395 H 0 0 0 0 0 0 1.9227 -0.7719 0.0040 H 0 0 0 0 0 0 1.6551 1.6827 0.2641 H 0 0 0 0 0 0 0.8909 3.0617 -1.6637 H 0 0 0 0 0 0 0.4192 1.9853 -3.8523 H 0 0 0 0 0 0 1.0800 -1.3921 -4.5215 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 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 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 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 13 44 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 28 1 0 0 0 19 20 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 21 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 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 M END > ZINC00650893 > 16.6261 > 0.000171158 > 1 $$$$ ZINC00650916 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 20.6235 -11.8024 0.6527 C 0 0 0 0 0 0 19.4690 -10.7996 0.6854 C 0 0 0 0 0 0 19.6882 -9.8335 -0.3319 O 0 0 0 0 0 0 18.7693 -8.8176 -0.4796 C 0 0 0 0 0 0 19.0255 -7.8680 -1.4868 C 0 0 0 0 0 0 18.1440 -6.7938 -1.7128 C 0 0 0 0 0 0 16.9802 -6.6480 -0.9218 C 0 0 0 0 0 0 16.7159 -7.6028 0.0819 C 0 0 0 0 0 0 17.5999 -8.6760 0.3062 C 0 0 0 0 0 0 16.0297 -5.6045 -1.0901 N 0 0 0 0 0 0 16.1159 -4.4525 -1.7788 C 0 0 0 0 0 0 17.1040 -4.0898 -2.4110 O 0 0 0 0 0 0 14.8879 -3.5415 -1.7438 C 0 0 0 0 0 0 13.4693 -4.1941 -0.7917 S 0 0 0 0 0 0 12.3293 -2.8703 -1.0425 C 0 0 0 0 0 0 12.6042 -1.7525 -1.7133 N 0 0 0 0 0 0 11.4504 -1.0065 -1.6715 N 0 0 0 0 0 0 10.5626 -1.7349 -0.9875 C 0 0 0 0 0 0 11.0734 -2.9103 -0.5567 N 0 0 0 0 0 0 10.4434 -3.9546 0.2358 C 0 0 0 0 0 0 9.1991 -1.2689 -0.7492 C 0 0 0 0 0 0 8.0915 -2.0858 -1.0594 C 0 0 0 0 0 0 6.7810 -1.6268 -0.8224 C 0 0 0 0 0 0 6.5581 -0.3494 -0.2649 C 0 0 0 0 0 0 7.6709 0.4754 0.0293 C 0 0 0 0 0 0 8.9801 0.0159 -0.2123 C 0 0 0 0 0 0 5.2086 0.0502 -0.0680 N 0 0 0 0 0 0 4.7082 1.0025 0.7376 C 0 0 0 0 0 0 5.3775 1.7753 1.4201 O 0 0 0 0 0 0 3.2113 1.1222 0.7002 C 0 0 0 0 0 0 2.6087 2.3947 0.8110 C 0 0 0 0 0 0 1.2063 2.5264 0.7886 C 0 0 0 0 0 0 0.3939 1.3833 0.6663 C 0 0 0 0 0 0 0.9838 0.1083 0.5746 C 0 0 0 0 0 0 2.3866 -0.0239 0.5962 C 0 0 0 0 0 0 20.6784 -12.3016 -0.3149 H 0 0 0 0 0 0 21.5772 -11.3038 0.8266 H 0 0 0 0 0 0 20.4994 -12.5673 1.4192 H 0 0 0 0 0 0 19.4277 -10.3195 1.6644 H 0 0 0 0 0 0 18.5253 -11.3212 0.5182 H 0 0 0 0 0 0 19.9116 -7.9658 -2.0965 H 0 0 0 0 0 0 18.3838 -6.1007 -2.5046 H 0 0 0 0 0 0 15.8317 -7.5192 0.6965 H 0 0 0 0 0 0 17.3573 -9.3781 1.0883 H 0 0 0 0 0 0 15.1558 -5.7102 -0.5961 H 0 0 0 0 0 0 14.5753 -3.3558 -2.7721 H 0 0 0 0 0 0 15.1909 -2.5811 -1.3250 H 0 0 0 0 0 0 10.0567 -4.7315 -0.4237 H 0 0 0 0 0 0 11.1674 -4.3954 0.9212 H 0 0 0 0 0 0 9.6263 -3.5430 0.8284 H 0 0 0 0 0 0 8.2463 -3.0642 -1.4899 H 0 0 0 0 0 0 5.9490 -2.2695 -1.0711 H 0 0 0 0 0 0 7.5477 1.4708 0.4301 H 0 0 0 0 0 0 9.8226 0.6552 0.0116 H 0 0 0 0 0 0 4.5087 -0.4791 -0.5604 H 0 0 0 0 0 0 3.2282 3.2754 0.9132 H 0 0 0 0 0 0 0.7553 3.5050 0.8700 H 0 0 0 0 0 0 -0.6818 1.4847 0.6530 H 0 0 0 0 0 0 0.3577 -0.7689 0.4962 H 0 0 0 0 0 0 2.8177 -1.0132 0.5490 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 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 48 1 0 0 0 20 49 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00650916 > 4.47359 > 0.000114305 > 1 $$$$ ZINC00654677 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 5.6116 14.4068 -4.3959 C 0 0 0 0 0 0 6.0445 13.1364 -3.6939 C 0 0 0 0 0 0 5.1813 12.5038 -2.7769 C 0 0 0 0 0 0 5.5846 11.3231 -2.1243 C 0 0 0 0 0 0 6.8516 10.7625 -2.3830 C 0 0 0 0 0 0 7.7147 11.3968 -3.3034 C 0 0 0 0 0 0 7.3119 12.5781 -3.9559 C 0 0 0 0 0 0 7.2000 9.6304 -1.7477 N 0 0 0 0 0 0 8.4423 8.8838 -1.8688 C 0 0 0 0 0 0 8.4263 7.5937 -1.1102 C 0 0 0 0 0 0 9.1730 7.3781 -0.0274 N 0 0 0 0 0 0 8.8718 6.0972 0.3738 N 0 0 0 0 0 0 7.9606 5.6539 -0.4937 C 0 0 0 0 0 0 7.6435 6.5475 -1.4522 N 0 0 0 0 0 0 6.7052 6.4157 -2.5578 C 0 0 0 0 0 0 5.2906 6.7865 -2.1607 C 0 0 0 0 0 0 4.5781 7.7758 -2.7193 C 0 0 0 0 0 0 7.2539 4.0381 -0.4301 S 0 0 0 0 0 0 6.9637 3.9501 1.3691 C 0 0 0 0 0 0 5.7793 4.7976 1.8319 C 0 0 0 0 0 0 5.8252 5.3930 2.9052 O 0 0 0 0 0 0 4.7118 4.8092 1.0201 N 0 0 0 0 0 0 3.5561 5.4779 1.2630 N 0 0 0 0 0 0 2.5661 5.3828 0.4395 C 0 0 0 0 0 0 2.4815 4.4941 -0.7424 C 0 0 0 0 0 0 2.8899 3.1420 -0.6691 C 0 0 0 0 0 0 2.8113 2.3072 -1.7990 C 0 0 0 0 0 0 2.3096 2.8079 -3.0145 C 0 0 0 0 0 0 1.8689 4.1502 -3.1029 C 0 0 0 0 0 0 1.9513 4.9774 -1.9644 C 0 0 0 0 0 0 1.5057 6.2598 -2.1042 O 0 0 0 0 0 0 1.3512 4.7280 -4.2443 O 0 0 0 0 0 0 1.2620 3.9292 -5.4157 C 0 0 0 0 0 0 4.9277 14.9830 -3.7720 H 0 0 0 0 0 0 6.4708 15.0386 -4.6230 H 0 0 0 0 0 0 5.1047 14.1664 -5.3307 H 0 0 0 0 0 0 4.2069 12.9204 -2.5674 H 0 0 0 0 0 0 4.9093 10.8531 -1.4243 H 0 0 0 0 0 0 8.6922 10.9933 -3.5193 H 0 0 0 0 0 0 7.9827 13.0533 -4.6566 H 0 0 0 0 0 0 6.5573 9.2625 -1.0585 H 0 0 0 0 0 0 9.2641 9.4969 -1.4955 H 0 0 0 0 0 0 8.6538 8.6729 -2.9173 H 0 0 0 0 0 0 7.0390 7.0376 -3.3887 H 0 0 0 0 0 0 6.7197 5.3867 -2.9178 H 0 0 0 0 0 0 4.8416 6.2038 -1.3712 H 0 0 0 0 0 0 4.9867 8.3907 -3.5088 H 0 0 0 0 0 0 3.5716 7.9883 -2.3881 H 0 0 0 0 0 0 7.8608 4.2367 1.9190 H 0 0 0 0 0 0 6.7592 2.9143 1.6370 H 0 0 0 0 0 0 4.7568 4.2968 0.1515 H 0 0 0 0 0 0 1.7069 6.0310 0.6163 H 0 0 0 0 0 0 3.2514 2.7313 0.2632 H 0 0 0 0 0 0 3.1293 1.2763 -1.7311 H 0 0 0 0 0 0 2.2625 2.1391 -3.8604 H 0 0 0 0 0 0 1.1882 6.3661 -2.9921 H 0 0 0 0 0 0 0.8416 4.5242 -6.2264 H 0 0 0 0 0 0 2.2448 3.5821 -5.7378 H 0 0 0 0 0 0 0.6067 3.0704 -5.2640 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 8 1 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 9 42 1 0 0 0 9 43 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 18 1 0 0 0 14 15 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 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 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 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC00654677 > 1.0121 > 5.68221e-05 > 1 $$$$ ZINC00654679 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -3.5109 -8.0876 -3.3872 C 0 0 0 0 0 0 -3.0838 -6.8662 -2.5997 C 0 0 0 0 0 0 -1.7456 -6.4266 -2.6438 C 0 0 0 0 0 0 -1.3483 -5.2941 -1.9072 C 0 0 0 0 0 0 -2.2828 -4.5912 -1.1203 C 0 0 0 0 0 0 -3.6227 -5.0351 -1.0751 C 0 0 0 0 0 0 -4.0203 -6.1679 -1.8113 C 0 0 0 0 0 0 -1.8699 -3.5103 -0.4357 N 0 0 0 0 0 0 -2.6592 -2.6521 0.4351 C 0 0 0 0 0 0 -1.8967 -1.4662 0.9382 C 0 0 0 0 0 0 -1.5847 -1.2916 2.2226 N 0 0 0 0 0 0 -0.8859 -0.1073 2.2706 N 0 0 0 0 0 0 -0.8270 0.3270 1.0098 C 0 0 0 0 0 0 -1.4447 -0.4847 0.1283 N 0 0 0 0 0 0 -1.5786 -0.3356 -1.3141 C 0 0 0 0 0 0 -0.3291 -0.7691 -2.0561 C 0 0 0 0 0 0 -0.2815 -1.7836 -2.9327 C 0 0 0 0 0 0 -0.0318 1.8203 0.5102 S 0 0 0 0 0 0 1.0064 2.0926 1.9884 C 0 0 0 0 0 0 1.9539 3.2865 1.8836 C 0 0 0 0 0 0 2.9390 3.3510 2.6159 O 0 0 0 0 0 0 1.6496 4.2320 0.9817 N 0 0 0 0 0 0 2.3847 5.3496 0.7741 N 0 0 0 0 0 0 1.9833 6.1660 -0.1338 C 0 0 0 0 0 0 2.6902 7.4222 -0.4674 C 0 0 0 0 0 0 2.1176 8.2241 -1.4787 C 0 0 0 0 0 0 2.7179 9.4352 -1.8641 C 0 0 0 0 0 0 3.9030 9.8626 -1.2417 C 0 0 0 0 0 0 4.5015 9.0804 -0.2244 C 0 0 0 0 0 0 3.8924 7.8615 0.1597 C 0 0 0 0 0 0 4.4991 7.1310 1.1460 O 0 0 0 0 0 0 5.6641 9.4412 0.4267 O 0 0 0 0 0 0 6.2958 10.6600 0.0683 C 0 0 0 0 0 0 -3.3938 -8.9858 -2.7804 H 0 0 0 0 0 0 -4.5558 -8.0110 -3.6894 H 0 0 0 0 0 0 -2.9083 -8.2010 -4.2888 H 0 0 0 0 0 0 -1.0168 -6.9562 -3.2399 H 0 0 0 0 0 0 -0.3180 -4.9734 -1.9544 H 0 0 0 0 0 0 -4.3605 -4.5214 -0.4779 H 0 0 0 0 0 0 -5.0477 -6.4985 -1.7646 H 0 0 0 0 0 0 -0.8860 -3.2806 -0.4698 H 0 0 0 0 0 0 -3.0050 -3.2333 1.2914 H 0 0 0 0 0 0 -3.5476 -2.2999 -0.0899 H 0 0 0 0 0 0 -2.4405 -0.9066 -1.6601 H 0 0 0 0 0 0 -1.7888 0.7094 -1.5439 H 0 0 0 0 0 0 0.5717 -0.2072 -1.8499 H 0 0 0 0 0 0 0.6394 -2.0447 -3.4339 H 0 0 0 0 0 0 -1.1605 -2.3701 -3.1630 H 0 0 0 0 0 0 0.3686 2.2401 2.8605 H 0 0 0 0 0 0 1.6013 1.1979 2.1762 H 0 0 0 0 0 0 0.8327 4.1001 0.4022 H 0 0 0 0 0 0 1.0772 5.9385 -0.6979 H 0 0 0 0 0 0 1.2066 7.9163 -1.9715 H 0 0 0 0 0 0 2.2690 10.0395 -2.6393 H 0 0 0 0 0 0 4.3356 10.7972 -1.5630 H 0 0 0 0 0 0 4.0213 6.3331 1.3459 H 0 0 0 0 0 0 7.1910 10.7908 0.6761 H 0 0 0 0 0 0 6.6056 10.6562 -0.9774 H 0 0 0 0 0 0 5.6451 11.5157 0.2525 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 8 1 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 9 42 1 0 0 0 9 43 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 18 1 0 0 0 14 15 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 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 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 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC00654679 > 4.98913 > 0.000151145 > 1 $$$$ ZINC00654693 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.6262 1.2095 1.5431 C 0 0 0 0 0 0 -1.7406 1.9257 1.0336 O 0 0 0 0 0 0 -1.5491 2.8447 0.0214 C 0 0 0 0 0 0 -0.2522 3.2287 -0.4101 C 0 0 0 0 0 0 -0.0785 4.1845 -1.4270 C 0 0 0 0 0 0 -1.1988 4.7777 -2.0297 C 0 0 0 0 0 0 -2.4904 4.4093 -1.6141 C 0 0 0 0 0 0 -2.6847 3.4453 -0.5979 C 0 0 0 0 0 0 -4.0900 3.1331 -0.2514 C 0 0 0 0 0 0 -4.4535 2.1397 0.4788 N 0 0 0 0 0 0 -5.7807 1.9894 0.7059 N 0 0 0 0 0 0 -6.3253 0.9909 1.4181 C 0 0 0 0 0 0 -5.6707 0.0906 1.9400 O 0 0 0 0 0 0 -7.8447 1.0062 1.5794 C 0 0 0 0 0 0 -8.7315 1.9972 0.3264 S 0 0 0 0 0 0 -10.3870 1.6161 0.8009 C 0 0 0 0 0 0 -10.7315 1.0997 1.9829 N 0 0 0 0 0 0 -12.0996 0.9589 1.9420 N 0 0 0 0 0 0 -12.4653 1.4121 0.7429 C 0 0 0 0 0 0 -11.4341 1.8332 -0.0201 N 0 0 0 0 0 0 -11.4396 2.3745 -1.3721 C 0 0 0 0 0 0 -11.0480 1.3403 -2.4093 C 0 0 0 0 0 0 -11.8545 0.9081 -3.3903 C 0 0 0 0 0 0 -13.8859 1.4286 0.2726 C 0 0 0 0 0 0 -14.1362 0.4764 -0.7987 N 0 0 0 0 0 0 -15.2620 0.3013 -1.5214 C 0 0 0 0 0 0 -16.3833 1.1335 -1.3027 C 0 0 0 0 0 0 -17.5589 0.9673 -2.0567 C 0 0 0 0 0 0 -17.6293 -0.0337 -3.0407 C 0 0 0 0 0 0 -16.5232 -0.8747 -3.2720 C 0 0 0 0 0 0 -15.3319 -0.7156 -2.5133 C 0 0 0 0 0 0 -14.2415 -1.5836 -2.7726 C 0 0 0 0 0 0 -14.3338 -2.5804 -3.7630 C 0 0 0 0 0 0 -15.5173 -2.7266 -4.5084 C 0 0 0 0 0 0 -16.6100 -1.8754 -4.2626 C 0 0 0 0 0 0 0.0704 1.8710 2.0593 H 0 0 0 0 0 0 -0.9773 0.4735 2.2664 H 0 0 0 0 0 0 -0.1013 0.6701 0.7536 H 0 0 0 0 0 0 0.6367 2.8064 0.0317 H 0 0 0 0 0 0 0.9169 4.4642 -1.7408 H 0 0 0 0 0 0 -1.0683 5.5138 -2.8101 H 0 0 0 0 0 0 -3.3397 4.8748 -2.0929 H 0 0 0 0 0 0 -4.8536 3.7957 -0.6618 H 0 0 0 0 0 0 -6.3952 2.6757 0.2939 H 0 0 0 0 0 0 -8.2029 -0.0232 1.5382 H 0 0 0 0 0 0 -8.0770 1.3850 2.5750 H 0 0 0 0 0 0 -12.4259 2.7797 -1.5984 H 0 0 0 0 0 0 -10.7435 3.2126 -1.4200 H 0 0 0 0 0 0 -10.0463 0.9395 -2.3347 H 0 0 0 0 0 0 -11.5194 0.1698 -4.1045 H 0 0 0 0 0 0 -12.8640 1.2814 -3.4958 H 0 0 0 0 0 0 -14.5358 1.1953 1.1175 H 0 0 0 0 0 0 -14.1361 2.4388 -0.0522 H 0 0 0 0 0 0 -13.3879 -0.1839 -0.9516 H 0 0 0 0 0 0 -16.3631 1.9103 -0.5539 H 0 0 0 0 0 0 -18.4088 1.6094 -1.8783 H 0 0 0 0 0 0 -18.5368 -0.1537 -3.6148 H 0 0 0 0 0 0 -13.3192 -1.5006 -2.2196 H 0 0 0 0 0 0 -13.4949 -3.2355 -3.9490 H 0 0 0 0 0 0 -15.5884 -3.4927 -5.2670 H 0 0 0 0 0 0 -17.5162 -1.9959 -4.8383 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 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 24 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 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00654693 > 21.9313 > 8.09601e-05 > 1 $$$$ ZINC00658274 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.8123 3.0416 -3.2093 C 0 0 0 0 0 0 3.0073 3.0377 -1.9095 C 0 0 0 0 0 0 2.3655 4.0572 -1.3219 C 0 0 0 0 0 0 1.6710 3.5242 -0.1684 C 0 0 0 0 0 0 1.0184 4.1210 0.8574 C 0 0 0 0 0 0 0.9175 5.4923 1.2418 C 0 0 0 0 0 0 -0.0791 6.2284 1.8185 C 0 0 0 0 0 0 0.4195 7.5563 1.9380 C 0 0 0 0 0 0 1.6897 7.5366 1.4330 C 0 0 0 0 0 0 2.0008 6.2840 1.0064 O 0 0 0 0 0 0 2.7622 8.5598 1.2679 C 0 0 0 0 0 0 2.1934 9.8868 1.0386 N 0 0 2 0 0 0 3.1433 10.9955 0.1502 S 0 0 0 0 0 0 2.5046 12.3082 0.3123 O 0 0 0 0 0 0 4.5381 10.7761 0.5584 O 0 0 0 0 0 0 2.9366 10.4460 -1.5431 C 0 0 0 0 0 0 3.8722 9.5636 -2.1187 C 0 0 0 0 0 0 3.6960 9.1326 -3.4490 C 0 0 0 0 0 0 2.5938 9.5915 -4.1989 C 0 0 0 0 0 0 1.6630 10.4790 -3.6208 C 0 0 0 0 0 0 1.8332 10.9063 -2.2881 C 0 0 0 0 0 0 1.8728 2.0884 -0.1995 C 0 0 0 0 0 0 1.3754 1.2638 0.5667 O 0 0 0 0 0 0 2.7322 1.8469 -1.2221 N 0 0 0 0 0 0 3.3478 0.5663 -1.6194 C 0 0 0 0 0 0 3.1945 -0.6234 -0.6818 C 0 0 0 0 0 0 4.0048 -0.7288 0.4673 C 0 0 0 0 0 0 3.8673 -1.8285 1.3366 C 0 0 0 0 0 0 2.9149 -2.8425 1.0661 C 0 0 0 0 0 0 2.1116 -2.7287 -0.0855 C 0 0 0 0 0 0 2.2458 -1.6296 -0.9551 C 0 0 0 0 0 0 2.7140 -3.9510 1.8593 O 0 0 0 0 0 0 3.4720 -4.0642 3.0543 C 0 0 0 0 0 0 2.2577 5.4162 -1.9045 C 0 0 0 0 0 0 3.1549 5.9637 -2.5475 O 0 0 0 0 0 0 1.0593 5.9705 -1.6740 O 0 0 0 0 0 0 0.8008 7.2902 -2.1129 C 0 0 0 0 0 0 4.0576 2.0545 -3.5956 H 0 0 0 0 0 0 3.2540 3.5563 -3.9921 H 0 0 0 0 0 0 4.7465 3.5845 -3.0612 H 0 0 0 0 0 0 0.6051 3.4584 1.6061 H 0 0 0 0 0 0 -1.0508 5.8576 2.1106 H 0 0 0 0 0 0 -0.0867 8.4204 2.3425 H 0 0 0 0 0 0 3.4055 8.5888 2.1481 H 0 0 0 0 0 0 3.3981 8.2800 0.4271 H 0 0 0 0 0 0 1.9976 10.3385 1.9289 H 0 0 0 0 0 0 4.7157 9.2187 -1.5384 H 0 0 0 0 0 0 4.4031 8.4441 -3.8902 H 0 0 0 0 0 0 2.4630 9.2595 -5.2194 H 0 0 0 0 0 0 0.8206 10.8322 -4.1983 H 0 0 0 0 0 0 1.1291 11.5869 -1.8311 H 0 0 0 0 0 0 2.9477 0.2861 -2.5943 H 0 0 0 0 0 0 4.4180 0.7237 -1.7581 H 0 0 0 0 0 0 4.7318 0.0378 0.6920 H 0 0 0 0 0 0 4.5035 -1.8692 2.2067 H 0 0 0 0 0 0 1.3796 -3.4936 -0.2987 H 0 0 0 0 0 0 1.6106 -1.5630 -1.8261 H 0 0 0 0 0 0 4.5402 -4.1302 2.8436 H 0 0 0 0 0 0 3.2860 -3.2245 3.7254 H 0 0 0 0 0 0 3.1829 -4.9749 3.5786 H 0 0 0 0 0 0 0.9334 7.3777 -3.1919 H 0 0 0 0 0 0 -0.2239 7.5690 -1.8691 H 0 0 0 0 0 0 1.4697 7.9940 -1.6183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 24 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 22 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 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 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 51 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 52 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 29 32 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC00658274 > 2.58589 > 0.000119212 > 1 > 12_R_13_11_46 $$$$ ZINC00661092 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.3980 5.4019 4.5932 C 0 0 0 0 0 0 -3.4525 5.7538 3.5357 C 0 0 0 0 0 0 -2.8619 6.0106 2.2273 N 0 0 0 0 0 0 -2.5663 5.1514 1.2276 C 0 0 0 0 0 0 -2.0736 5.7461 0.1360 N 0 0 0 0 0 0 -2.0053 7.0823 0.4467 N 0 0 0 0 0 0 -2.4696 7.1867 1.6940 C 0 0 0 0 0 0 -2.5861 8.7054 2.5864 S 0 0 0 0 0 0 -1.9079 9.8404 1.3239 C 0 0 0 0 0 0 -1.8244 11.3044 1.7569 C 0 0 0 0 0 0 -1.5678 12.1586 0.9127 O 0 0 0 0 0 0 -2.0288 11.5542 3.0625 N 0 0 0 0 0 0 -2.0135 12.7803 3.7835 C 0 0 0 0 0 0 -1.9738 14.0581 3.1740 C 0 0 0 0 0 0 -1.9720 15.2244 3.9630 C 0 0 0 0 0 0 -2.0141 15.1322 5.3678 C 0 0 0 0 0 0 -2.0121 16.2986 6.1600 C 0 0 0 0 0 0 -2.0556 16.1982 7.5644 C 0 0 0 0 0 0 -2.1014 14.9322 8.1800 C 0 0 0 0 0 0 -2.1038 13.7641 7.3926 C 0 0 0 0 0 0 -2.0601 13.8592 5.9858 C 0 0 0 0 0 0 -2.0619 12.6940 5.1919 C 0 0 0 0 0 0 -2.7904 3.6608 1.3071 C 0 0 1 0 0 0 -2.9658 3.3788 2.3453 H 0 0 0 0 0 0 -3.9961 3.2138 0.4695 C 0 0 0 0 0 0 -1.5809 2.9577 0.8852 N 0 0 0 0 0 0 -0.3648 3.1276 1.4189 C 0 0 0 0 0 0 -0.1754 3.7015 2.4894 O 0 0 0 0 0 0 0.7589 2.4786 0.6671 C 0 0 0 0 0 0 0.7819 2.4779 -0.7470 C 0 0 0 0 0 0 1.8495 1.8750 -1.4408 C 0 0 0 0 0 0 2.9078 1.2750 -0.7289 C 0 0 0 0 0 0 2.8994 1.2912 0.6805 C 0 0 0 0 0 0 1.8324 1.8954 1.3738 C 0 0 0 0 0 0 4.0594 0.6337 -1.4748 C 0 0 0 0 0 0 -2.8592 5.2576 5.5704 H 0 0 0 0 0 0 -1.8675 4.4834 4.3425 H 0 0 0 0 0 0 -1.6561 6.1954 4.6917 H 0 0 0 0 0 0 -4.0133 6.6344 3.8498 H 0 0 0 0 0 0 -4.1880 4.9546 3.4461 H 0 0 0 0 0 0 -0.9053 9.5134 1.0461 H 0 0 0 0 0 0 -2.5225 9.7841 0.4246 H 0 0 0 0 0 0 -2.2042 10.7202 3.6037 H 0 0 0 0 0 0 -1.9493 14.1757 2.1016 H 0 0 0 0 0 0 -1.9396 16.1898 3.4799 H 0 0 0 0 0 0 -1.9770 17.2731 5.6952 H 0 0 0 0 0 0 -2.0535 17.0934 8.1691 H 0 0 0 0 0 0 -2.1342 14.8569 9.2572 H 0 0 0 0 0 0 -2.1383 12.7979 7.8742 H 0 0 0 0 0 0 -2.0967 11.7279 5.6733 H 0 0 0 0 0 0 -4.9061 3.7098 0.8083 H 0 0 0 0 0 0 -3.8608 3.4630 -0.5839 H 0 0 0 0 0 0 -4.1577 2.1384 0.5460 H 0 0 0 0 0 0 -1.6146 2.4523 0.0163 H 0 0 0 0 0 0 -0.0065 2.9569 -1.3098 H 0 0 0 0 0 0 1.8577 1.8854 -2.5214 H 0 0 0 0 0 0 3.7128 0.8476 1.2367 H 0 0 0 0 0 0 1.8363 1.9130 2.4549 H 0 0 0 0 0 0 3.7295 0.2374 -2.4355 H 0 0 0 0 0 0 4.8439 1.3686 -1.6570 H 0 0 0 0 0 0 4.4857 -0.1891 -0.9003 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 3 1 0 0 0 2 39 1 0 0 0 2 40 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 41 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 43 1 0 0 0 13 22 2 0 0 0 13 14 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 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 49 1 0 0 0 21 22 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 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 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00661092 > 23_R_26_4_25_24 > -23.3962 > 0.000112133 > 1 > 23_R_26_4_25_24 $$$$ ZINC00661095 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.1940 3.7208 -3.9547 C 0 0 0 0 0 0 -1.1030 2.4919 -4.0884 C 0 0 0 0 0 0 -0.3609 1.2401 -3.9953 N 0 0 0 0 0 0 0.2578 0.5269 -4.9616 C 0 0 0 0 0 0 0.8041 -0.6119 -4.5227 N 0 0 0 0 0 0 0.5620 -0.6365 -3.1709 N 0 0 0 0 0 0 -0.1169 0.4821 -2.9057 C 0 0 0 0 0 0 -0.6704 0.9497 -1.2960 S 0 0 0 0 0 0 -0.0202 -0.4660 -0.3393 C 0 0 0 0 0 0 -0.2929 -0.4030 1.1639 C 0 0 0 0 0 0 -0.0673 -1.3966 1.8495 O 0 0 0 0 0 0 -0.7570 0.7666 1.6387 N 0 0 0 0 0 0 -1.0982 1.1576 2.9631 C 0 0 0 0 0 0 -1.2025 0.2593 4.0530 C 0 0 0 0 0 0 -1.5568 0.7289 5.3325 C 0 0 0 0 0 0 -1.8154 2.0976 5.5406 C 0 0 0 0 0 0 -2.1700 2.5704 6.8208 C 0 0 0 0 0 0 -2.4284 3.9406 7.0208 C 0 0 0 0 0 0 -2.3332 4.8412 5.9420 C 0 0 0 0 0 0 -1.9795 4.3734 4.6612 C 0 0 0 0 0 0 -1.7195 3.0022 4.4557 C 0 0 0 0 0 0 -1.3647 2.5276 3.1763 C 0 0 0 0 0 0 0.3130 0.9465 -6.4106 C 0 0 2 0 0 0 0.0226 1.9939 -6.4925 H 0 0 0 0 0 0 -0.6264 0.1094 -7.2892 C 0 0 0 0 0 0 1.6881 0.8582 -6.8967 N 0 0 0 0 0 0 2.7417 1.4732 -6.3451 C 0 0 0 0 0 0 2.6348 2.3827 -5.5249 O 0 0 0 0 0 0 4.0790 1.0443 -6.8709 C 0 0 0 0 0 0 4.3395 -0.3123 -7.1740 C 0 0 0 0 0 0 5.6040 -0.7035 -7.6562 C 0 0 0 0 0 0 6.6234 0.2545 -7.8292 C 0 0 0 0 0 0 6.3735 1.6053 -7.5132 C 0 0 0 0 0 0 5.1094 1.9957 -7.0297 C 0 0 0 0 0 0 7.9835 -0.1664 -8.3460 C 0 0 0 0 0 0 -0.7768 4.6416 -3.9837 H 0 0 0 0 0 0 0.3549 3.7064 -3.0123 H 0 0 0 0 0 0 0.5370 3.7703 -4.7617 H 0 0 0 0 0 0 -1.6461 2.5170 -5.0329 H 0 0 0 0 0 0 -1.8668 2.5092 -3.3105 H 0 0 0 0 0 0 -0.4525 -1.3891 -0.7271 H 0 0 0 0 0 0 1.0587 -0.5337 -0.4835 H 0 0 0 0 0 0 -0.8573 1.4734 0.9248 H 0 0 0 0 0 0 -1.0215 -0.7982 3.9373 H 0 0 0 0 0 0 -1.6294 0.0287 6.1516 H 0 0 0 0 0 0 -2.2448 1.8858 7.6532 H 0 0 0 0 0 0 -2.6993 4.3003 8.0028 H 0 0 0 0 0 0 -2.5312 5.8918 6.0972 H 0 0 0 0 0 0 -1.9085 5.0721 3.8405 H 0 0 0 0 0 0 -1.2939 3.2260 2.3556 H 0 0 0 0 0 0 -1.6583 0.2046 -6.9500 H 0 0 0 0 0 0 -0.5897 0.4306 -8.3303 H 0 0 0 0 0 0 -0.3660 -0.9492 -7.2507 H 0 0 0 0 0 0 1.8985 0.1440 -7.5730 H 0 0 0 0 0 0 3.5798 -1.0655 -7.0207 H 0 0 0 0 0 0 5.7907 -1.7436 -7.8825 H 0 0 0 0 0 0 7.1500 2.3471 -7.6337 H 0 0 0 0 0 0 4.9272 3.0315 -6.7789 H 0 0 0 0 0 0 8.7677 0.4781 -7.9476 H 0 0 0 0 0 0 8.2115 -1.1916 -8.0529 H 0 0 0 0 0 0 8.0079 -0.1056 -9.4342 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 3 1 0 0 0 2 39 1 0 0 0 2 40 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 41 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 43 1 0 0 0 13 22 2 0 0 0 13 14 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 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 49 1 0 0 0 21 22 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 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 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00661095 > 23_S_26_4_25_24 > -23.3869 > 6.32977e-05 > 1 > 23_S_26_4_25_24 $$$$ ZINC00665960 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 3.5238 3.0301 -1.9818 C 0 0 0 0 0 0 4.6115 2.2243 -1.2577 C 0 0 0 0 0 0 4.2199 1.8389 0.1792 C 0 0 1 0 0 0 3.2689 1.3032 0.1453 H 0 0 0 0 0 0 5.2579 0.9190 0.8365 C 0 0 0 0 0 0 4.0636 3.0496 0.9903 N 0 0 2 0 0 0 2.5711 3.3377 1.7878 S 0 0 0 0 0 0 2.6942 4.6472 2.4414 O 0 0 0 0 0 0 1.5006 3.0720 0.8159 O 0 0 0 0 0 0 2.5551 2.0586 3.0395 C 0 0 0 0 0 0 1.6534 0.9819 2.9435 C 0 0 0 0 0 0 1.6850 -0.0439 3.9099 C 0 0 0 0 0 0 2.6265 0.0029 4.9687 C 0 0 0 0 0 0 3.5041 1.1023 5.0639 C 0 0 0 0 0 0 3.4769 2.1276 4.0990 C 0 0 0 0 0 0 2.7435 -0.9667 5.9355 O 0 0 0 0 0 0 2.1997 -2.2609 5.6671 C 0 0 0 0 0 0 2.9657 -3.3080 6.4793 C 0 0 0 0 0 0 2.6444 -4.4921 6.4043 O 0 0 0 0 0 0 3.9713 -2.8338 7.2286 N 0 0 0 0 0 0 5.0016 -3.5202 7.9199 C 0 0 0 0 0 0 4.8979 -4.8661 8.3449 C 0 0 0 0 0 0 5.9750 -5.4837 9.0104 C 0 0 0 0 0 0 7.1592 -4.7644 9.2608 C 0 0 0 0 0 0 7.2647 -3.4217 8.8511 C 0 0 0 0 0 0 6.1900 -2.8001 8.1870 C 0 0 0 0 0 0 6.3452 -1.1021 7.7005 S 0 0 0 0 0 0 6.7285 -1.1631 5.9683 C 0 0 0 0 0 0 6.8520 -2.3788 5.2572 C 0 0 0 0 0 0 7.1301 -2.3635 3.8760 C 0 0 0 0 0 0 7.2906 -1.1392 3.1991 C 0 0 0 0 0 0 7.1760 0.0730 3.9056 C 0 0 0 0 0 0 6.8977 0.0581 5.2859 C 0 0 0 0 0 0 2.5805 2.4832 -2.0065 H 0 0 0 0 0 0 3.3345 3.9865 -1.4939 H 0 0 0 0 0 0 3.8134 3.2382 -3.0119 H 0 0 0 0 0 0 5.5482 2.7838 -1.2592 H 0 0 0 0 0 0 4.8042 1.3160 -1.8307 H 0 0 0 0 0 0 6.2318 1.4037 0.9115 H 0 0 0 0 0 0 4.9513 0.6313 1.8427 H 0 0 0 0 0 0 5.3877 0.0005 0.2633 H 0 0 0 0 0 0 4.3137 3.8902 0.4729 H 0 0 0 0 0 0 0.9470 0.9465 2.1268 H 0 0 0 0 0 0 0.9783 -0.8553 3.8203 H 0 0 0 0 0 0 4.2143 1.1505 5.8766 H 0 0 0 0 0 0 4.1592 2.9633 4.1555 H 0 0 0 0 0 0 1.1412 -2.2895 5.9279 H 0 0 0 0 0 0 2.3046 -2.5362 4.6166 H 0 0 0 0 0 0 4.1018 -1.8329 7.1461 H 0 0 0 0 0 0 4.0004 -5.4412 8.1725 H 0 0 0 0 0 0 5.8890 -6.5124 9.3300 H 0 0 0 0 0 0 7.9836 -5.2398 9.7726 H 0 0 0 0 0 0 8.1689 -2.8653 9.0502 H 0 0 0 0 0 0 6.7359 -3.3347 5.7437 H 0 0 0 0 0 0 7.2213 -3.2951 3.3363 H 0 0 0 0 0 0 7.5050 -1.1304 2.1399 H 0 0 0 0 0 0 7.3009 1.0148 3.3910 H 0 0 0 0 0 0 6.8095 0.9905 5.8244 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 5 1 0 0 0 3 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 1 0 0 0 6 42 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 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 47 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 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 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 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC00665960 > 3_R_6_2_5_4 > -13.1733 > 9.62997e-05 > 1 > 3_R_6_2_5_4 > 6_R_7_3_42 $$$$ ZINC00665970 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 7.3398 -13.2193 -3.3163 C 0 0 0 0 0 0 8.6612 -12.7774 -3.5209 C 0 0 0 0 0 0 9.3122 -12.0183 -2.5292 C 0 0 0 0 0 0 8.6436 -11.6989 -1.3286 C 0 0 0 0 0 0 7.3191 -12.1421 -1.1270 C 0 0 0 0 0 0 6.6691 -12.9014 -2.1195 C 0 0 0 0 0 0 9.3436 -10.8742 -0.2660 C 0 0 0 0 0 0 9.1964 -9.3696 -0.5266 C 0 0 0 0 0 0 9.8657 -8.5958 0.5205 N 0 0 1 0 0 0 10.1553 -6.9248 0.2718 S 0 0 0 0 0 0 10.7213 -6.7742 -1.0762 O 0 0 0 0 0 0 10.8749 -6.4475 1.4603 O 0 0 0 0 0 0 8.5021 -6.2356 0.2952 C 0 0 0 0 0 0 7.9224 -5.8553 1.5208 C 0 0 0 0 0 0 6.6169 -5.3249 1.5394 C 0 0 0 0 0 0 5.8962 -5.1773 0.3344 C 0 0 0 0 0 0 6.4857 -5.5574 -0.8908 C 0 0 0 0 0 0 7.7915 -6.0867 -0.9114 C 0 0 0 0 0 0 4.4948 -4.5964 0.3542 C 0 0 0 0 0 0 4.5074 -3.0651 0.1964 C 0 0 0 0 0 0 3.1100 -2.4403 0.2112 C 0 0 0 0 0 0 2.1195 -3.1527 0.3588 O 0 0 0 0 0 0 3.0731 -1.1070 0.0409 N 0 0 0 0 0 0 1.9532 -0.2293 0.0067 C 0 0 0 0 0 0 0.6733 -0.5634 0.5125 C 0 0 0 0 0 0 -0.3780 0.3719 0.4622 C 0 0 0 0 0 0 -0.1681 1.6517 -0.0818 C 0 0 0 0 0 0 1.1071 1.9909 -0.6021 C 0 0 0 0 0 0 2.1583 1.0564 -0.5391 C 0 0 0 0 0 0 1.3463 3.2251 -1.1627 O 0 0 0 0 0 0 0.1711 3.9533 -1.5023 C 0 0 0 0 0 0 -0.8233 3.8980 -0.3321 C 0 0 0 0 0 0 -1.2117 2.5483 -0.1016 O 0 0 0 0 0 0 6.8411 -13.8019 -4.0774 H 0 0 0 0 0 0 9.1761 -13.0205 -4.4392 H 0 0 0 0 0 0 10.3257 -11.6809 -2.6948 H 0 0 0 0 0 0 6.7954 -11.9025 -0.2128 H 0 0 0 0 0 0 5.6553 -13.2405 -1.9630 H 0 0 0 0 0 0 10.3995 -11.1488 -0.2428 H 0 0 0 0 0 0 8.9375 -11.1344 0.7123 H 0 0 0 0 0 0 8.1432 -9.0891 -0.5686 H 0 0 0 0 0 0 9.6336 -9.1186 -1.4948 H 0 0 0 0 0 0 9.5253 -8.7668 1.4641 H 0 0 0 0 0 0 8.4848 -5.9678 2.4366 H 0 0 0 0 0 0 6.1731 -5.0296 2.4797 H 0 0 0 0 0 0 5.9411 -5.4424 -1.8174 H 0 0 0 0 0 0 8.2540 -6.3794 -1.8433 H 0 0 0 0 0 0 4.0034 -4.8751 1.2880 H 0 0 0 0 0 0 3.9056 -5.0525 -0.4434 H 0 0 0 0 0 0 4.9968 -2.7998 -0.7412 H 0 0 0 0 0 0 5.0936 -2.6201 1.0010 H 0 0 0 0 0 0 3.9657 -0.6727 -0.1297 H 0 0 0 0 0 0 0.4722 -1.5273 0.9551 H 0 0 0 0 0 0 -1.3495 0.1095 0.8539 H 0 0 0 0 0 0 3.1234 1.3398 -0.9315 H 0 0 0 0 0 0 0.4456 4.9856 -1.7197 H 0 0 0 0 0 0 -0.2730 3.5388 -2.4085 H 0 0 0 0 0 0 -0.3809 4.3161 0.5733 H 0 0 0 0 0 0 -1.7118 4.4870 -0.5597 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 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 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 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 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 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 33 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC00665970 > -0.199475 > 0.000104767 > 1 > 9_S_10_8_43 $$$$ ZINC00666021 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -2.9004 8.8540 1.2932 C 0 0 0 0 0 0 -1.5883 8.3065 0.7063 C 0 0 0 0 0 0 -0.3754 8.9040 1.4313 C 0 0 0 0 0 0 -1.5375 6.7693 0.7396 C 0 0 0 0 0 0 -2.5836 6.2102 -0.1128 N 0 0 1 0 0 0 -2.5047 4.5697 -0.5986 S 0 0 0 0 0 0 -3.6267 4.3562 -1.5221 O 0 0 0 0 0 0 -1.1187 4.2958 -1.0046 O 0 0 0 0 0 0 -2.8564 3.6843 0.9183 C 0 0 0 0 0 0 -1.8097 3.0869 1.6459 C 0 0 0 0 0 0 -2.0975 2.3629 2.8211 C 0 0 0 0 0 0 -3.4334 2.2491 3.2781 C 0 0 0 0 0 0 -4.4716 2.8447 2.5320 C 0 0 0 0 0 0 -4.1877 3.5667 1.3566 C 0 0 0 0 0 0 -3.7994 1.5450 4.4020 O 0 0 0 0 0 0 -2.9621 1.5919 5.5627 C 0 0 0 0 0 0 -3.4214 2.7035 6.5147 C 0 0 0 0 0 0 -3.1659 2.6162 7.7139 O 0 0 0 0 0 0 -4.0622 3.7424 5.9583 N 0 0 0 0 0 0 -4.5921 4.9000 6.5831 C 0 0 0 0 0 0 -5.1256 4.8786 7.8936 C 0 0 0 0 0 0 -5.6853 6.0441 8.4522 C 0 0 0 0 0 0 -5.7261 7.2365 7.7052 C 0 0 0 0 0 0 -5.2029 7.2638 6.3986 C 0 0 0 0 0 0 -4.6364 6.1019 5.8390 C 0 0 0 0 0 0 -3.9501 6.1821 4.2108 S 0 0 0 0 0 0 -2.2866 6.5971 4.6162 C 0 0 0 0 0 0 -1.9501 7.9277 4.9328 C 0 0 0 0 0 0 -0.6215 8.2556 5.2669 C 0 0 0 0 0 0 0.3704 7.2550 5.2750 C 0 0 0 0 0 0 0.0328 5.9250 4.9551 C 0 0 0 0 0 0 -1.2969 5.5957 4.6284 C 0 0 0 0 0 0 -2.9098 9.9441 1.2809 H 0 0 0 0 0 0 -3.7660 8.5212 0.7206 H 0 0 0 0 0 0 -3.0414 8.5332 2.3245 H 0 0 0 0 0 0 -1.5281 8.6248 -0.3363 H 0 0 0 0 0 0 0.5575 8.5725 0.9742 H 0 0 0 0 0 0 -0.3880 9.9936 1.3924 H 0 0 0 0 0 0 -0.3525 8.6073 2.4791 H 0 0 0 0 0 0 -1.6497 6.3891 1.7552 H 0 0 0 0 0 0 -0.5677 6.4244 0.3760 H 0 0 0 0 0 0 -3.5303 6.4795 0.1448 H 0 0 0 0 0 0 -0.7947 3.1692 1.2841 H 0 0 0 0 0 0 -1.2808 1.8803 3.3356 H 0 0 0 0 0 0 -5.4962 2.7423 2.8605 H 0 0 0 0 0 0 -4.9827 4.0151 0.7784 H 0 0 0 0 0 0 -3.0617 0.6379 6.0812 H 0 0 0 0 0 0 -1.9011 1.7149 5.3565 H 0 0 0 0 0 0 -4.1093 3.7309 4.9495 H 0 0 0 0 0 0 -5.1192 3.9712 8.4801 H 0 0 0 0 0 0 -6.0878 6.0188 9.4548 H 0 0 0 0 0 0 -6.1577 8.1293 8.1344 H 0 0 0 0 0 0 -5.2313 8.1793 5.8268 H 0 0 0 0 0 0 -2.7093 8.6957 4.9252 H 0 0 0 0 0 0 -0.3630 9.2752 5.5142 H 0 0 0 0 0 0 1.3901 7.5072 5.5304 H 0 0 0 0 0 0 0.7931 5.1574 4.9667 H 0 0 0 0 0 0 -1.5555 4.5760 4.3917 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 42 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 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 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 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC00666021 > -17.6736 > 0.000116885 > 1 > 5_S_6_4_42 $$$$ ZINC00667976 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.2109 2.8848 -10.5242 C 0 0 0 0 0 0 -1.3319 3.4416 -9.1001 C 0 0 0 0 0 0 -0.7437 2.4858 -8.0516 C 0 0 0 0 0 0 -0.6616 4.7426 -9.0342 N 0 0 1 0 0 0 -1.4430 6.1038 -8.3252 S 0 0 0 0 0 0 -2.8120 6.1365 -8.8608 O 0 0 0 0 0 0 -0.5442 7.2512 -8.5092 O 0 0 0 0 0 0 -1.4989 5.6813 -6.5690 C 0 0 0 0 0 0 -2.7792 5.5183 -6.0041 C 0 0 0 0 0 0 -2.9189 5.1479 -4.6576 C 0 0 0 0 0 0 -1.7759 4.9291 -3.8705 C 0 0 0 0 0 0 -0.4749 5.0805 -4.4138 C 0 0 0 0 0 0 -0.3325 5.4711 -5.7792 C 0 0 0 0 0 0 0.9692 5.6355 -6.3100 C 0 0 0 0 0 0 2.1045 5.4020 -5.5186 C 0 0 0 0 0 0 1.9615 5.0048 -4.1809 C 0 0 0 0 0 0 0.6772 4.8526 -3.6092 C 0 0 0 0 0 0 0.5086 4.4214 -2.2612 N 0 0 0 0 0 0 1.3359 4.5465 -1.2082 C 0 0 0 0 0 0 2.4517 5.0693 -1.2568 O 0 0 0 0 0 0 0.8188 3.9902 0.1323 C 0 0 1 0 0 0 -0.1251 4.4891 0.3625 H 0 0 0 0 0 0 0.6271 2.5163 -0.0547 C 0 0 0 0 0 0 -0.6755 1.9629 -0.0618 C 0 0 0 0 0 0 -0.8880 0.5826 -0.2413 C 0 0 0 0 0 0 0.2075 -0.2808 -0.4147 C 0 0 0 0 0 0 1.5122 0.2416 -0.4013 C 0 0 0 0 0 0 1.7157 1.6228 -0.2196 C 0 0 0 0 0 0 1.7980 4.2271 1.1815 N 0 0 0 0 0 0 1.5340 4.7736 2.3685 C 0 0 0 0 0 0 0.3920 4.9672 2.7812 O 0 0 0 0 0 0 2.7362 5.0899 3.2093 C 0 0 0 0 0 0 3.9401 5.5435 2.6190 C 0 0 0 0 0 0 5.0553 5.8496 3.4240 C 0 0 0 0 0 0 4.9739 5.7140 4.8231 C 0 0 0 0 0 0 3.7745 5.2797 5.4188 C 0 0 0 0 0 0 2.6589 4.9743 4.6144 C 0 0 0 0 0 0 -0.1703 2.7247 -10.8081 H 0 0 0 0 0 0 -1.7327 1.9321 -10.6202 H 0 0 0 0 0 0 -1.6509 3.5712 -11.2492 H 0 0 0 0 0 0 -2.3935 3.5831 -8.8870 H 0 0 0 0 0 0 0.3225 2.3201 -8.2100 H 0 0 0 0 0 0 -0.8768 2.8664 -7.0389 H 0 0 0 0 0 0 -1.2359 1.5135 -8.0949 H 0 0 0 0 0 0 0.3305 4.7133 -8.8121 H 0 0 0 0 0 0 -3.6597 5.6783 -6.6098 H 0 0 0 0 0 0 -3.9049 5.0318 -4.2301 H 0 0 0 0 0 0 -1.9308 4.6527 -2.8393 H 0 0 0 0 0 0 1.1338 5.9530 -7.3273 H 0 0 0 0 0 0 3.0922 5.5298 -5.9381 H 0 0 0 0 0 0 2.8595 4.8170 -3.6115 H 0 0 0 0 0 0 -0.3729 3.9822 -2.0514 H 0 0 0 0 0 0 -1.5334 2.6033 0.0872 H 0 0 0 0 0 0 -1.8925 0.1839 -0.2372 H 0 0 0 0 0 0 0.0484 -1.3413 -0.5486 H 0 0 0 0 0 0 2.3593 -0.4177 -0.5270 H 0 0 0 0 0 0 2.7281 2.0013 -0.2135 H 0 0 0 0 0 0 2.7630 4.1595 0.9001 H 0 0 0 0 0 0 4.0151 5.6741 1.5485 H 0 0 0 0 0 0 5.9719 6.1959 2.9683 H 0 0 0 0 0 0 5.8284 5.9516 5.4402 H 0 0 0 0 0 0 3.7072 5.1845 6.4929 H 0 0 0 0 0 0 1.7370 4.6480 5.0761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 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 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 52 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 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 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC00667976 > 21_R_29_19_23_22 > -9.08019 > 9.71646e-05 > 1 > 4_S_5_2_45 > 21_R_29_19_23_22 $$$$ ZINC00667978 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 6.0504 0.8219 -3.6099 C 0 0 0 0 0 0 4.8699 1.7323 -3.2490 C 0 0 0 0 0 0 3.5364 1.1942 -3.7886 C 0 0 0 0 0 0 4.8055 1.8815 -1.7929 N 0 0 1 0 0 0 4.6482 3.4376 -1.0720 S 0 0 0 0 0 0 5.6152 4.3191 -1.7429 O 0 0 0 0 0 0 4.7071 3.2393 0.3825 O 0 0 0 0 0 0 2.9715 3.9361 -1.5255 C 0 0 0 0 0 0 2.8570 5.0633 -2.3631 C 0 0 0 0 0 0 1.5962 5.4948 -2.8044 C 0 0 0 0 0 0 0.4418 4.7967 -2.4122 C 0 0 0 0 0 0 0.5277 3.6619 -1.5670 C 0 0 0 0 0 0 1.8083 3.2250 -1.1137 C 0 0 0 0 0 0 1.8832 2.0919 -0.2683 C 0 0 0 0 0 0 0.7228 1.4023 0.1177 C 0 0 0 0 0 0 -0.5341 1.8319 -0.3331 C 0 0 0 0 0 0 -0.6458 2.9558 -1.1825 C 0 0 0 0 0 0 -1.9203 3.4266 -1.6067 N 0 0 0 0 0 0 -3.0273 2.7160 -1.8836 C 0 0 0 0 0 0 -3.1013 1.4879 -1.7922 O 0 0 0 0 0 0 -4.2555 3.5188 -2.3511 C 0 0 2 0 0 0 -3.9487 4.1640 -3.1770 H 0 0 0 0 0 0 -4.7146 4.3202 -1.1723 C 0 0 0 0 0 0 -5.3020 3.7227 -0.0282 C 0 0 0 0 0 0 -5.7219 4.4951 1.0715 C 0 0 0 0 0 0 -5.5694 5.8921 1.0481 C 0 0 0 0 0 0 -5.0003 6.5096 -0.0790 C 0 0 0 0 0 0 -4.5816 5.7292 -1.1738 C 0 0 0 0 0 0 -5.3135 2.6107 -2.7653 N 0 0 0 0 0 0 -5.9591 2.6626 -3.9305 C 0 0 0 0 0 0 -5.8464 3.5974 -4.7214 O 0 0 0 0 0 0 -6.8906 1.5167 -4.1985 C 0 0 0 0 0 0 -6.5776 0.2056 -3.7663 C 0 0 0 0 0 0 -7.4566 -0.8615 -4.0383 C 0 0 0 0 0 0 -8.6485 -0.6295 -4.7510 C 0 0 0 0 0 0 -8.9584 0.6687 -5.1990 C 0 0 0 0 0 0 -8.0796 1.7359 -4.9279 C 0 0 0 0 0 0 5.9327 -0.1774 -3.1895 H 0 0 0 0 0 0 6.1518 0.7186 -4.6907 H 0 0 0 0 0 0 6.9883 1.2324 -3.2327 H 0 0 0 0 0 0 5.0567 2.7119 -3.6939 H 0 0 0 0 0 0 3.5758 1.0783 -4.8724 H 0 0 0 0 0 0 3.2931 0.2195 -3.3642 H 0 0 0 0 0 0 2.7097 1.8702 -3.5698 H 0 0 0 0 0 0 4.2537 1.1787 -1.3070 H 0 0 0 0 0 0 3.7443 5.5958 -2.6740 H 0 0 0 0 0 0 1.5175 6.3578 -3.4505 H 0 0 0 0 0 0 -0.5058 5.1520 -2.7864 H 0 0 0 0 0 0 2.8227 1.7316 0.1194 H 0 0 0 0 0 0 0.7947 0.5457 0.7727 H 0 0 0 0 0 0 -1.4101 1.2923 -0.0027 H 0 0 0 0 0 0 -1.9950 4.4193 -1.7588 H 0 0 0 0 0 0 -5.4276 2.6500 0.0145 H 0 0 0 0 0 0 -6.1632 4.0145 1.9330 H 0 0 0 0 0 0 -5.8940 6.4881 1.8891 H 0 0 0 0 0 0 -4.8912 7.5845 -0.1063 H 0 0 0 0 0 0 -4.1617 6.2300 -2.0345 H 0 0 0 0 0 0 -5.4211 1.7814 -2.2036 H 0 0 0 0 0 0 -5.6576 0.0041 -3.2356 H 0 0 0 0 0 0 -7.2131 -1.8604 -3.7058 H 0 0 0 0 0 0 -9.3211 -1.4485 -4.9616 H 0 0 0 0 0 0 -9.8681 0.8469 -5.7542 H 0 0 0 0 0 0 -8.3179 2.7304 -5.2796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 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 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 52 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 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 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC00667978 > 21_S_29_19_23_22 > -9.44156 > 5.2559e-05 > 1 > 4_S_5_2_45 > 21_S_29_19_23_22 $$$$ ZINC00667980 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 11.3968 -0.1743 0.0895 C 0 0 0 0 0 0 12.8253 0.3061 0.4013 C 0 0 0 0 0 0 13.4719 0.9161 -0.8496 C 0 0 0 0 0 0 12.8504 1.3107 1.5662 C 0 0 0 0 0 0 12.3806 0.6818 2.7982 N 0 0 1 0 0 0 11.7421 1.6743 4.0434 S 0 0 0 0 0 0 12.6566 2.8178 4.1771 O 0 0 0 0 0 0 11.4657 0.7980 5.1893 O 0 0 0 0 0 0 10.1759 2.2437 3.3437 C 0 0 0 0 0 0 10.0519 3.6303 3.1272 C 0 0 0 0 0 0 8.8924 4.1550 2.5353 C 0 0 0 0 0 0 7.8546 3.2919 2.1453 C 0 0 0 0 0 0 7.9546 1.8920 2.3467 C 0 0 0 0 0 0 9.1250 1.3599 2.9664 C 0 0 0 0 0 0 9.2055 -0.0356 3.1891 C 0 0 0 0 0 0 8.1681 -0.8903 2.7853 C 0 0 0 0 0 0 7.0280 -0.3667 2.1579 C 0 0 0 0 0 0 6.8997 1.0251 1.9447 C 0 0 0 0 0 0 5.7612 1.5706 1.2827 N 0 0 0 0 0 0 4.5040 1.0997 1.2268 C 0 0 0 0 0 0 4.1191 0.0856 1.8075 O 0 0 0 0 0 0 3.4966 1.9460 0.4275 C 0 0 1 0 0 0 3.3617 2.8669 0.9985 H 0 0 0 0 0 0 4.0110 2.2844 -0.9853 C 0 0 0 0 0 0 2.2081 1.2493 0.3329 N 0 0 2 0 0 0 1.2066 2.2689 0.1280 O 0 0 0 0 0 0 0.3067 2.3625 1.1225 C 0 0 0 0 0 0 0.3436 1.6911 2.1561 O 0 0 0 0 0 0 -0.7794 3.4019 0.8303 C 0 0 0 0 0 0 -1.6981 3.6932 2.0064 C 0 0 0 0 0 0 -2.8533 2.9099 2.2161 C 0 0 0 0 0 0 -3.7091 3.1874 3.2997 C 0 0 0 0 0 0 -3.4158 4.2502 4.1757 C 0 0 0 0 0 0 -2.2657 5.0359 3.9680 C 0 0 0 0 0 0 -1.4088 4.7593 2.8849 C 0 0 0 0 0 0 10.7375 0.6615 -0.1474 H 0 0 0 0 0 0 11.3896 -0.8528 -0.7642 H 0 0 0 0 0 0 10.9582 -0.7155 0.9272 H 0 0 0 0 0 0 13.4237 -0.5623 0.6837 H 0 0 0 0 0 0 14.4999 1.2219 -0.6514 H 0 0 0 0 0 0 13.4994 0.1982 -1.6701 H 0 0 0 0 0 0 12.9251 1.7945 -1.1941 H 0 0 0 0 0 0 12.2297 2.1775 1.3338 H 0 0 0 0 0 0 13.8595 1.6892 1.7389 H 0 0 0 0 0 0 11.8050 -0.1435 2.6525 H 0 0 0 0 0 0 10.8539 4.2944 3.4161 H 0 0 0 0 0 0 8.8019 5.2208 2.3795 H 0 0 0 0 0 0 6.9787 3.7380 1.7007 H 0 0 0 0 0 0 10.0519 -0.4867 3.6825 H 0 0 0 0 0 0 8.2434 -1.9542 2.9599 H 0 0 0 0 0 0 6.2574 -1.0567 1.8460 H 0 0 0 0 0 0 5.9031 2.4573 0.8298 H 0 0 0 0 0 0 4.2148 1.3776 -1.5568 H 0 0 0 0 0 0 3.2734 2.8619 -1.5432 H 0 0 0 0 0 0 4.9256 2.8763 -0.9599 H 0 0 0 0 0 0 1.9666 0.8408 1.2374 H 0 0 0 0 0 0 -0.3007 4.3270 0.5102 H 0 0 0 0 0 0 -1.3762 3.0491 -0.0105 H 0 0 0 0 0 0 -3.0836 2.0890 1.5523 H 0 0 0 0 0 0 -4.5893 2.5821 3.4607 H 0 0 0 0 0 0 -4.0714 4.4607 5.0082 H 0 0 0 0 0 0 -2.0399 5.8497 4.6416 H 0 0 0 0 0 0 -0.5278 5.3666 2.7358 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 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 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 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 48 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 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 52 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 22 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 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 57 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC00667980 > 22_R_25_20_24_23 > 7.46614 > 9.20412e-05 > 1 > 5_S_6_4_45 > 22_R_25_20_24_23 > 25_R_26_22_56 $$$$ ZINC00667981 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 2.5962 1.8495 -3.6390 C 0 0 0 0 0 0 4.1229 1.9384 -3.8117 C 0 0 0 0 0 0 4.4764 2.8247 -5.0136 C 0 0 0 0 0 0 4.8148 2.4551 -2.5384 C 0 0 0 0 0 0 4.6087 1.5286 -1.4277 N 0 0 1 0 0 0 4.6857 2.1307 0.1770 S 0 0 0 0 0 0 5.8644 3.0073 0.2400 O 0 0 0 0 0 0 4.5637 0.9749 1.0754 O 0 0 0 0 0 0 3.1892 3.1361 0.3025 C 0 0 0 0 0 0 3.3753 4.5186 0.5006 C 0 0 0 0 0 0 2.2707 5.3835 0.5489 C 0 0 0 0 0 0 0.9726 4.8689 0.3931 C 0 0 0 0 0 0 0.7567 3.4815 0.1988 C 0 0 0 0 0 0 1.8780 2.5999 0.1583 C 0 0 0 0 0 0 1.6513 1.2145 -0.0254 C 0 0 0 0 0 0 0.3501 0.7111 -0.1801 C 0 0 0 0 0 0 -0.7493 1.5816 -0.1500 C 0 0 0 0 0 0 -0.5605 2.9703 0.0331 C 0 0 0 0 0 0 -1.6741 3.8539 0.1151 N 0 0 0 0 0 0 -2.8563 3.7698 -0.5165 C 0 0 0 0 0 0 -3.1393 2.8924 -1.3303 O 0 0 0 0 0 0 -3.8810 4.8829 -0.2260 C 0 0 2 0 0 0 -3.5873 5.7152 -0.8669 H 0 0 0 0 0 0 -3.8567 5.3855 1.2353 C 0 0 0 0 0 0 -5.2398 4.4987 -0.6464 N 0 0 2 0 0 0 -5.7424 3.5542 0.3264 O 0 0 0 0 0 0 -6.3318 2.4707 -0.2125 C 0 0 0 0 0 0 -6.4734 2.2838 -1.4233 O 0 0 0 0 0 0 -6.8044 1.4783 0.8535 C 0 0 0 0 0 0 -7.4054 0.1977 0.2957 C 0 0 0 0 0 0 -8.8039 0.0735 0.1533 C 0 0 0 0 0 0 -9.3604 -1.1177 -0.3520 C 0 0 0 0 0 0 -8.5219 -2.1895 -0.7146 C 0 0 0 0 0 0 -7.1260 -2.0697 -0.5725 C 0 0 0 0 0 0 -6.5683 -0.8793 -0.0670 C 0 0 0 0 0 0 2.1156 1.5247 -4.5624 H 0 0 0 0 0 0 2.3150 1.1331 -2.8680 H 0 0 0 0 0 0 2.1679 2.8149 -3.3667 H 0 0 0 0 0 0 4.5012 0.9371 -4.0264 H 0 0 0 0 0 0 5.5549 2.8616 -5.1716 H 0 0 0 0 0 0 4.0266 2.4437 -5.9311 H 0 0 0 0 0 0 4.1265 3.8478 -4.8719 H 0 0 0 0 0 0 4.4321 3.4419 -2.2729 H 0 0 0 0 0 0 5.8892 2.5707 -2.6925 H 0 0 0 0 0 0 3.8160 0.9037 -1.5499 H 0 0 0 0 0 0 4.3737 4.9180 0.6066 H 0 0 0 0 0 0 2.4222 6.4437 0.6954 H 0 0 0 0 0 0 0.1525 5.5696 0.4181 H 0 0 0 0 0 0 2.4599 0.5008 -0.0381 H 0 0 0 0 0 0 0.1916 -0.3497 -0.3127 H 0 0 0 0 0 0 -1.7396 1.1620 -0.2560 H 0 0 0 0 0 0 -1.5466 4.6731 0.6852 H 0 0 0 0 0 0 -4.6661 6.0943 1.4136 H 0 0 0 0 0 0 -3.9725 4.5685 1.9490 H 0 0 0 0 0 0 -2.9259 5.9018 1.4697 H 0 0 0 0 0 0 -5.1952 3.9346 -1.4970 H 0 0 0 0 0 0 -5.9570 1.2252 1.4901 H 0 0 0 0 0 0 -7.5380 1.9754 1.4875 H 0 0 0 0 0 0 -9.4551 0.8917 0.4251 H 0 0 0 0 0 0 -10.4310 -1.2081 -0.4642 H 0 0 0 0 0 0 -8.9490 -3.1017 -1.1051 H 0 0 0 0 0 0 -6.4820 -2.8897 -0.8549 H 0 0 0 0 0 0 -5.4958 -0.7933 0.0327 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 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 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 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 48 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 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 52 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 22 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 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 57 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC00667981 > 22_S_25_20_24_23 > 8.35424 > 6.16834e-05 > 1 > 5_S_6_4_45 > 22_S_25_20_24_23 > 25_R_26_22_56 $$$$ ZINC00670370 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 8.3980 10.7149 -0.8418 C 0 0 0 0 0 0 7.7805 9.3431 -0.5653 C 0 0 0 0 0 0 8.7308 8.3474 -0.9136 O 0 0 0 0 0 0 8.3901 7.0251 -0.7296 C 0 0 0 0 0 0 9.3653 6.0634 -1.0534 C 0 0 0 0 0 0 9.1028 4.6887 -0.8950 C 0 0 0 0 0 0 7.8557 4.2355 -0.4103 C 0 0 0 0 0 0 6.8794 5.2049 -0.0864 C 0 0 0 0 0 0 7.1375 6.5817 -0.2407 C 0 0 0 0 0 0 7.5737 2.7921 -0.2548 C 0 0 0 0 0 0 6.2962 2.2579 -0.4757 C 0 0 0 0 0 0 6.0686 0.8761 -0.2906 C 0 0 0 0 0 0 7.1649 0.0630 0.1133 C 0 0 0 0 0 0 7.0532 -1.3326 0.3491 C 0 0 0 0 0 0 8.1705 -2.0879 0.7498 C 0 0 0 0 0 0 9.4141 -1.4606 0.9248 C 0 0 0 0 0 0 9.5290 -0.0777 0.7006 C 0 0 0 0 0 0 8.4236 0.6974 0.2995 C 0 0 0 0 0 0 8.6078 2.0185 0.1184 N 0 0 0 0 0 0 4.6836 0.3449 -0.5388 C 0 0 0 0 0 0 4.4844 -0.7074 -1.1431 O 0 0 0 0 0 0 3.7253 1.1447 -0.0486 N 0 0 0 0 0 0 2.3729 1.0133 -0.0828 C 0 0 0 0 0 0 1.4541 2.0412 0.0284 C 0 0 0 0 0 0 0.0834 1.5820 0.0764 C 0 0 0 0 0 0 -0.0130 0.2166 -0.1030 C 0 0 0 0 0 0 1.5595 -0.5241 -0.2390 S 0 0 0 0 0 0 -1.1932 -0.6584 -0.1947 C 0 0 0 0 0 0 -2.3419 -0.2204 -0.2744 O 0 0 0 0 0 0 -0.8948 -1.9705 -0.1824 O 0 0 0 0 0 0 -1.9368 -2.9259 -0.2704 C 0 0 0 0 0 0 -1.3309 -4.3317 -0.2450 C 0 0 0 0 0 0 -1.1200 2.4658 0.3069 C 0 0 0 0 0 0 1.8986 3.4745 0.1131 C 0 0 0 0 0 0 2.9310 3.8316 0.6745 O 0 0 0 0 0 0 1.1655 4.3448 -0.5695 N 0 0 0 0 0 0 9.3049 10.8588 -0.2542 H 0 0 0 0 0 0 8.6615 10.8183 -1.8946 H 0 0 0 0 0 0 7.7029 11.5153 -0.5887 H 0 0 0 0 0 0 6.8709 9.2245 -1.1561 H 0 0 0 0 0 0 7.5169 9.2655 0.4907 H 0 0 0 0 0 0 10.3271 6.3845 -1.4255 H 0 0 0 0 0 0 9.8673 3.9684 -1.1481 H 0 0 0 0 0 0 5.9202 4.8930 0.3006 H 0 0 0 0 0 0 6.3569 7.2765 0.0273 H 0 0 0 0 0 0 5.5042 2.9109 -0.8142 H 0 0 0 0 0 0 6.1163 -1.8545 0.2263 H 0 0 0 0 0 0 8.0708 -3.1516 0.9205 H 0 0 0 0 0 0 10.2760 -2.0357 1.2317 H 0 0 0 0 0 0 10.4793 0.4139 0.8381 H 0 0 0 0 0 0 4.0715 2.0013 0.3646 H 0 0 0 0 0 0 -2.6283 -2.7978 0.5637 H 0 0 0 0 0 0 -2.5008 -2.7753 -1.1921 H 0 0 0 0 0 0 -0.7749 -4.5018 0.6773 H 0 0 0 0 0 0 -2.1094 -5.0916 -0.3122 H 0 0 0 0 0 0 -0.6466 -4.4780 -1.0811 H 0 0 0 0 0 0 -1.8608 1.9772 0.9402 H 0 0 0 0 0 0 -0.8685 3.3909 0.8241 H 0 0 0 0 0 0 -1.6124 2.7210 -0.6317 H 0 0 0 0 0 0 0.3663 4.0187 -1.0881 H 0 0 0 0 0 0 1.4522 5.3099 -0.5807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 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 51 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 25 26 2 0 0 0 25 33 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 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC00670370 > -38.1993 > 7.59043e-05 > 1 $$$$ ZINC00670899 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.9569 -0.8357 -2.3304 C 0 0 0 0 0 0 0.7002 -0.2054 -2.5515 O 0 0 0 0 0 0 -0.3938 -0.6949 -1.8715 C 0 0 0 0 0 0 -1.6416 -0.0956 -2.0683 C 0 0 0 0 0 0 -2.7191 -0.6347 -1.3542 C 0 0 0 0 0 0 -2.5433 -1.6683 -0.5217 N 0 0 0 0 0 0 -1.3216 -2.1634 -0.4039 C 0 0 0 0 0 0 -0.2329 -1.7332 -1.0339 N 0 0 0 0 0 0 -1.2244 -3.2000 0.4580 O 0 0 0 0 0 0 0.0530 -3.7938 0.6594 C 0 0 0 0 0 0 -3.9412 -0.0926 -1.4926 N 0 0 0 0 0 0 -5.4706 -0.5595 -0.8406 S 0 0 0 0 0 0 -6.2793 0.6680 -0.8949 O 0 0 0 0 0 0 -5.8825 -1.7633 -1.5790 O 0 0 0 0 0 0 -5.1421 -0.9625 0.8756 C 0 0 0 0 0 0 -5.0881 -2.3076 1.2866 C 0 0 0 0 0 0 -4.8050 -2.6157 2.6317 C 0 0 0 0 0 0 -4.5726 -1.5839 3.5676 C 0 0 0 0 0 0 -4.6527 -0.2326 3.1476 C 0 0 0 0 0 0 -4.9331 0.0760 1.8015 C 0 0 0 0 0 0 -4.3035 -1.9719 4.9056 N 0 0 0 0 0 0 -3.6986 -1.2870 5.8944 C 0 0 0 0 0 0 -3.2469 -0.1495 5.7684 O 0 0 0 0 0 0 -3.5715 -2.0088 7.2553 C 0 0 0 0 0 0 -4.6189 -1.5504 8.2798 C 0 0 0 0 0 0 -5.9394 -1.1912 7.9100 C 0 0 0 0 0 0 -6.8715 -0.7919 8.8872 C 0 0 0 0 0 0 -6.4988 -0.7509 10.2435 C 0 0 0 0 0 0 -5.1927 -1.1116 10.6225 C 0 0 0 0 0 0 -4.2598 -1.5103 9.6459 C 0 0 0 0 0 0 -3.5028 -3.5325 7.0852 C 0 0 0 0 0 0 -4.6487 -4.3482 7.2420 C 0 0 0 0 0 0 -4.5630 -5.7412 7.0550 C 0 0 0 0 0 0 -3.3333 -6.3326 6.7106 C 0 0 0 0 0 0 -2.1875 -5.5302 6.5566 C 0 0 0 0 0 0 -2.2717 -4.1373 6.7445 C 0 0 0 0 0 0 2.2592 -0.7628 -1.2847 H 0 0 0 0 0 0 1.9301 -1.8872 -2.6200 H 0 0 0 0 0 0 2.7206 -0.3442 -2.9325 H 0 0 0 0 0 0 -1.7431 0.7385 -2.7452 H 0 0 0 0 0 0 0.4490 -4.2093 -0.2684 H 0 0 0 0 0 0 0.7673 -3.0733 1.0605 H 0 0 0 0 0 0 -0.0362 -4.6085 1.3773 H 0 0 0 0 0 0 -4.0138 0.6749 -2.1344 H 0 0 0 0 0 0 -5.2419 -3.0923 0.5602 H 0 0 0 0 0 0 -4.7525 -3.6528 2.9302 H 0 0 0 0 0 0 -4.5053 0.5827 3.8404 H 0 0 0 0 0 0 -4.9887 1.1032 1.4726 H 0 0 0 0 0 0 -4.5181 -2.9288 5.1491 H 0 0 0 0 0 0 -2.6040 -1.6968 7.6521 H 0 0 0 0 0 0 -6.2557 -1.2163 6.8773 H 0 0 0 0 0 0 -7.8744 -0.5153 8.5953 H 0 0 0 0 0 0 -7.2143 -0.4434 10.9925 H 0 0 0 0 0 0 -4.9054 -1.0832 11.6637 H 0 0 0 0 0 0 -3.2621 -1.7905 9.9523 H 0 0 0 0 0 0 -5.6024 -3.9171 7.5120 H 0 0 0 0 0 0 -5.4417 -6.3577 7.1810 H 0 0 0 0 0 0 -3.2680 -7.4021 6.5699 H 0 0 0 0 0 0 -1.2421 -5.9841 6.2955 H 0 0 0 0 0 0 -1.3842 -3.5325 6.6194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 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 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 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 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 21 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 31 1 0 0 0 24 50 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC00670899 > -101.874 > 8.86465e-05 > 1 $$$$ ZINC00671476 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -4.6412 2.1079 1.2078 C 0 0 0 0 0 0 -5.6744 3.0557 1.0754 C 0 0 0 0 0 0 -5.7090 3.9189 -0.0404 C 0 0 0 0 0 0 -4.7003 3.8283 -1.0217 C 0 0 0 0 0 0 -3.6671 2.8805 -0.8893 C 0 0 0 0 0 0 -3.6325 2.0173 0.2265 C 0 0 0 0 0 0 -2.5140 1.0017 0.3700 C 0 0 0 0 0 0 -1.2091 1.6395 0.3095 N 0 0 0 0 0 0 -0.0566 0.9680 0.2363 C 0 0 0 0 0 0 -0.0131 -0.2602 0.2090 O 0 0 0 0 0 0 1.0882 1.8601 0.1959 C 0 0 0 0 0 0 2.3370 1.3588 0.1143 C 0 0 0 0 0 0 3.5915 2.1310 0.0654 C 0 0 0 0 0 0 3.6157 3.5539 0.1098 C 0 0 0 0 0 0 4.8365 4.2654 0.0600 C 0 0 0 0 0 0 6.0235 3.5248 -0.0347 C 0 0 0 0 0 0 6.0119 2.1476 -0.0785 C 0 0 0 0 0 0 4.8130 1.4192 -0.0305 C 0 0 0 0 0 0 7.2846 1.6849 -0.1695 O 0 0 0 0 0 0 8.1068 2.8238 -0.1815 C 0 0 0 0 0 0 7.3027 3.9725 -0.0966 O 0 0 0 0 0 0 -6.8274 4.9345 -0.1839 C 0 0 0 0 0 0 -8.1324 4.2967 -0.1234 N 0 0 0 0 0 0 -9.2849 4.9682 -0.0501 C 0 0 0 0 0 0 -9.3284 6.1964 -0.0229 O 0 0 0 0 0 0 -10.4296 4.0761 -0.0098 C 0 0 0 0 0 0 -11.6784 4.5774 0.0718 C 0 0 0 0 0 0 -12.9330 3.8052 0.1206 C 0 0 0 0 0 0 -12.9571 2.3823 0.0763 C 0 0 0 0 0 0 -14.1780 1.6708 0.1261 C 0 0 0 0 0 0 -15.3650 2.4115 0.2208 C 0 0 0 0 0 0 -15.3534 3.7886 0.2646 C 0 0 0 0 0 0 -14.1545 4.5170 0.2166 C 0 0 0 0 0 0 -16.6261 4.2513 0.3556 O 0 0 0 0 0 0 -17.4483 3.1125 0.3675 C 0 0 0 0 0 0 -16.6442 1.9637 0.2827 O 0 0 0 0 0 0 -4.6251 1.4550 2.0690 H 0 0 0 0 0 0 -6.4381 3.1233 1.8375 H 0 0 0 0 0 0 -4.7164 4.4812 -1.8829 H 0 0 0 0 0 0 -2.9034 2.8129 -1.6514 H 0 0 0 0 0 0 -2.6057 0.2641 -0.4298 H 0 0 0 0 0 0 -2.6056 0.4588 1.3123 H 0 0 0 0 0 0 -1.1914 2.6458 0.3398 H 0 0 0 0 0 0 0.9303 2.9258 0.2318 H 0 0 0 0 0 0 2.4544 0.2831 0.0804 H 0 0 0 0 0 0 2.7029 4.1233 0.1831 H 0 0 0 0 0 0 4.8597 5.3443 0.0937 H 0 0 0 0 0 0 4.8345 0.3400 -0.0668 H 0 0 0 0 0 0 8.7892 2.7910 0.6687 H 0 0 0 0 0 0 8.6839 2.8484 -1.1066 H 0 0 0 0 0 0 -6.7358 5.6721 0.6159 H 0 0 0 0 0 0 -6.7359 5.4775 -1.1262 H 0 0 0 0 0 0 -8.1501 3.2904 -0.1537 H 0 0 0 0 0 0 -10.2718 3.0104 -0.0457 H 0 0 0 0 0 0 -11.7958 5.6531 0.1057 H 0 0 0 0 0 0 -12.0444 1.8129 0.0030 H 0 0 0 0 0 0 -14.2012 0.5919 0.0924 H 0 0 0 0 0 0 -14.1759 5.5962 0.2529 H 0 0 0 0 0 0 -18.0254 3.0878 1.2927 H 0 0 0 0 0 0 -18.1307 3.1452 -0.4826 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 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 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 18 2 0 0 0 13 14 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 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 36 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00671476 > -6.81271 > 0.000100608 > 1 $$$$ ZINC00673266 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.6568 7.9022 2.5669 C 0 0 0 0 0 0 -0.5071 6.4936 2.4737 O 0 0 0 0 0 0 0.6326 5.9205 3.0051 C 0 0 0 0 0 0 1.6865 6.6592 3.5993 C 0 0 0 0 0 0 2.8172 5.9994 4.1182 C 0 0 0 0 0 0 2.9086 4.5974 4.0500 C 0 0 0 0 0 0 1.8690 3.8534 3.4624 C 0 0 0 0 0 0 0.7343 4.5117 2.9408 C 0 0 0 0 0 0 -0.2784 3.8368 2.3714 N 0 0 0 0 0 0 -0.4971 2.4014 2.3116 C 0 0 0 0 0 0 -1.6204 2.0461 1.3912 C 0 0 0 0 0 0 -2.9072 2.0100 1.7488 N 0 0 0 0 0 0 -3.6116 1.6745 0.5976 N 0 0 0 0 0 0 -2.7012 1.5450 -0.3748 C 0 0 0 0 0 0 -1.4616 1.7663 0.0885 N 0 0 0 0 0 0 -0.2504 1.7285 -0.6368 C 0 0 0 0 0 0 0.4949 2.9109 -0.8334 C 0 0 0 0 0 0 1.7092 2.8694 -1.5454 C 0 0 0 0 0 0 2.1810 1.6479 -2.0644 C 0 0 0 0 0 0 1.4395 0.4663 -1.8694 C 0 0 0 0 0 0 0.2262 0.5050 -1.1550 C 0 0 0 0 0 0 -3.0563 1.1524 -2.0588 S 0 0 0 0 0 0 -4.8641 0.9214 -1.9245 C 0 0 0 0 0 0 -5.5592 0.5563 -3.2360 C 0 0 0 0 0 0 -6.7378 0.2067 -3.2253 O 0 0 0 0 0 0 -4.8339 0.6433 -4.3612 N 0 0 0 0 0 0 -5.3077 0.3588 -5.5967 N 0 0 0 0 0 0 -4.4968 0.4787 -6.5868 C 0 0 0 0 0 0 -4.8840 0.1991 -7.9864 C 0 0 0 0 0 0 -3.8914 0.3777 -8.9776 C 0 0 0 0 0 0 -4.1710 0.1347 -10.3362 C 0 0 0 0 0 0 -5.4535 -0.2924 -10.7227 C 0 0 0 0 0 0 -6.4523 -0.4751 -9.7495 C 0 0 0 0 0 0 -6.1803 -0.2340 -8.3885 C 0 0 0 0 0 0 -7.2000 -0.4333 -7.5011 O 0 0 0 0 0 0 0.1308 8.4237 2.0215 H 0 0 0 0 0 0 -1.6101 8.1921 2.1251 H 0 0 0 0 0 0 -0.6608 8.2352 3.6056 H 0 0 0 0 0 0 1.6519 7.7350 3.6696 H 0 0 0 0 0 0 3.6152 6.5709 4.5700 H 0 0 0 0 0 0 3.7755 4.0909 4.4490 H 0 0 0 0 0 0 1.9578 2.7788 3.4206 H 0 0 0 0 0 0 -1.0832 4.4113 2.1466 H 0 0 0 0 0 0 -0.7351 2.0323 3.3102 H 0 0 0 0 0 0 0.4096 1.8895 1.9885 H 0 0 0 0 0 0 0.1425 3.8510 -0.4320 H 0 0 0 0 0 0 2.2790 3.7760 -1.6902 H 0 0 0 0 0 0 3.1133 1.6175 -2.6106 H 0 0 0 0 0 0 1.8023 -0.4709 -2.2665 H 0 0 0 0 0 0 -0.3370 -0.4056 -1.0076 H 0 0 0 0 0 0 -5.0723 0.1363 -1.1967 H 0 0 0 0 0 0 -5.3185 1.8371 -1.5449 H 0 0 0 0 0 0 -3.8670 0.9289 -4.2884 H 0 0 0 0 0 0 -3.4698 0.8010 -6.4066 H 0 0 0 0 0 0 -2.8992 0.7054 -8.7030 H 0 0 0 0 0 0 -3.4018 0.2760 -11.0821 H 0 0 0 0 0 0 -5.6744 -0.4805 -11.7635 H 0 0 0 0 0 0 -7.4381 -0.8034 -10.0463 H 0 0 0 0 0 0 -6.9318 -0.2461 -6.6057 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 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 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 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 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 M END > ZINC00673266 > 18.0635 > 9.80644e-05 > 1 $$$$ ZINC00674038 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.9953 -2.1285 1.2291 C 0 0 0 0 0 0 -1.8666 -2.8329 0.7286 O 0 0 0 0 0 0 -1.1008 -2.2238 -0.2446 C 0 0 0 0 0 0 -1.3717 -0.9372 -0.7747 C 0 0 0 0 0 0 -0.5437 -0.3858 -1.7710 C 0 0 0 0 0 0 0.5655 -1.1084 -2.2452 C 0 0 0 0 0 0 0.8416 -2.3867 -1.7272 C 0 0 0 0 0 0 0.0052 -2.9518 -0.7388 C 0 0 0 0 0 0 0.2580 -4.1965 -0.2098 O 0 0 0 0 0 0 0.3624 -5.2763 -1.1429 C 0 0 0 0 0 0 -1.0179 -5.8767 -1.4403 C 0 0 0 0 0 0 -1.1317 -6.7199 -2.3287 O 0 0 0 0 0 0 -2.0328 -5.4458 -0.6744 N 0 0 0 0 0 0 -3.3964 -5.8462 -0.6907 C 0 0 0 0 0 0 -4.0445 -6.1557 -1.9077 C 0 0 0 0 0 0 -5.4072 -6.4927 -1.9231 C 0 0 0 0 0 0 -6.1393 -6.5194 -0.7245 C 0 0 0 0 0 0 -5.5167 -6.2171 0.5104 C 0 0 0 0 0 0 -4.1348 -5.8722 0.5236 C 0 0 0 0 0 0 -3.5121 -5.5699 1.7585 C 0 0 0 0 0 0 -4.2442 -5.5965 2.9571 C 0 0 0 0 0 0 -5.6069 -5.9335 2.9418 C 0 0 0 0 0 0 -6.2550 -6.2430 1.7247 C 0 0 0 0 0 0 -7.6186 -6.6434 1.7083 N 0 0 0 0 0 0 -8.6332 -6.2136 2.4750 C 0 0 0 0 0 0 -8.5199 -5.3698 3.3630 O 0 0 0 0 0 0 -10.0135 -6.8139 2.1773 C 0 0 0 0 0 0 -9.9089 -7.8940 1.2446 O 0 0 0 0 0 0 -9.6552 -9.1384 1.7738 C 0 0 0 0 0 0 -10.4906 -9.7035 2.7631 C 0 0 0 0 0 0 -10.2134 -10.9814 3.2814 C 0 0 0 0 0 0 -9.1041 -11.7036 2.8069 C 0 0 0 0 0 0 -8.2770 -11.1521 1.8098 C 0 0 0 0 0 0 -8.5491 -9.8659 1.2793 C 0 0 0 0 0 0 -7.7842 -9.2566 0.3054 O 0 0 0 0 0 0 -6.6554 -9.9606 -0.1955 C 0 0 0 0 0 0 -2.7064 -1.1792 1.6818 H 0 0 0 0 0 0 -3.7301 -1.9478 0.4434 H 0 0 0 0 0 0 -3.4825 -2.7210 2.0028 H 0 0 0 0 0 0 -2.2105 -0.3500 -0.4345 H 0 0 0 0 0 0 -0.7577 0.5963 -2.1677 H 0 0 0 0 0 0 1.2074 -0.6812 -3.0023 H 0 0 0 0 0 0 1.7073 -2.9236 -2.0853 H 0 0 0 0 0 0 0.8465 -4.9987 -2.0789 H 0 0 0 0 0 0 0.9800 -6.0545 -0.6945 H 0 0 0 0 0 0 -1.7660 -4.7693 0.0319 H 0 0 0 0 0 0 -3.5072 -6.1245 -2.8446 H 0 0 0 0 0 0 -5.8933 -6.7239 -2.8597 H 0 0 0 0 0 0 -7.1869 -6.7750 -0.7781 H 0 0 0 0 0 0 -2.4646 -5.3142 1.8121 H 0 0 0 0 0 0 -3.7581 -5.3653 3.8937 H 0 0 0 0 0 0 -6.1442 -5.9646 3.8787 H 0 0 0 0 0 0 -7.8853 -7.3197 1.0018 H 0 0 0 0 0 0 -10.4980 -7.0913 3.1133 H 0 0 0 0 0 0 -10.6309 -6.0358 1.7285 H 0 0 0 0 0 0 -11.3563 -9.1670 3.1215 H 0 0 0 0 0 0 -10.8545 -11.4086 4.0391 H 0 0 0 0 0 0 -8.8891 -12.6853 3.2039 H 0 0 0 0 0 0 -7.4380 -11.7388 1.4694 H 0 0 0 0 0 0 -6.1691 -9.3682 -0.9698 H 0 0 0 0 0 0 -5.9199 -10.1406 0.5897 H 0 0 0 0 0 0 -6.9441 -10.9103 -0.6477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 19 2 0 0 0 14 15 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 2 0 0 0 17 49 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00674038 > 21.3239 > 9.16704e-05 > 1 $$$$ ZINC00676660 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.6223 -2.0752 0.6914 C 0 0 0 0 0 0 3.2717 -1.0813 -0.0877 O 0 0 0 0 0 0 3.0330 0.2409 0.2148 C 0 0 0 0 0 0 3.6921 1.2042 -0.5719 C 0 0 0 0 0 0 3.5069 2.5789 -0.3334 C 0 0 0 0 0 0 2.6574 3.0223 0.6979 C 0 0 0 0 0 0 1.9914 2.0577 1.4927 C 0 0 0 0 0 0 2.1774 0.6818 1.2535 C 0 0 0 0 0 0 2.5338 4.3838 0.8621 O 0 0 0 0 0 0 1.6737 4.8630 1.8972 C 0 0 0 0 0 0 1.6833 6.3935 1.9070 C 0 0 0 0 0 0 1.0635 6.9968 2.7804 O 0 0 0 0 0 0 2.3982 6.9758 0.9306 N 0 0 0 0 0 0 2.6541 8.3525 0.6715 C 0 0 0 0 0 0 1.7665 9.3642 1.1055 C 0 0 0 0 0 0 2.0244 10.7127 0.8145 C 0 0 0 0 0 0 3.1641 11.0694 0.0757 C 0 0 0 0 0 0 4.0647 10.0796 -0.3885 C 0 0 0 0 0 0 3.8052 8.7113 -0.0842 C 0 0 0 0 0 0 4.7118 7.7225 -0.5387 C 0 0 0 0 0 0 5.8444 8.0781 -1.2889 C 0 0 0 0 0 0 6.0932 9.4251 -1.5946 C 0 0 0 0 0 0 5.2172 10.4386 -1.1418 C 0 0 0 0 0 0 5.4340 11.8088 -1.4636 N 0 0 0 0 0 0 6.5678 12.4613 -1.7675 C 0 0 0 0 0 0 7.6778 11.9402 -1.8533 O 0 0 0 0 0 0 6.4212 13.9656 -2.0085 C 0 0 0 0 0 0 5.0716 14.3627 -1.7597 O 0 0 0 0 0 0 4.7439 15.6900 -1.9234 C 0 0 0 0 0 0 5.6588 16.6964 -2.3182 C 0 0 0 0 0 0 5.2351 18.0325 -2.4608 C 0 0 0 0 0 0 3.8879 18.3909 -2.2119 C 0 0 0 0 0 0 2.9831 17.3864 -1.8199 C 0 0 0 0 0 0 3.4058 16.0515 -1.6771 C 0 0 0 0 0 0 3.3893 19.6696 -2.3267 O 0 0 0 0 0 0 4.2801 20.7039 -2.7178 C 0 0 0 0 0 0 2.9133 -3.0617 0.3308 H 0 0 0 0 0 0 2.9107 -2.0101 1.7414 H 0 0 0 0 0 0 1.5372 -2.0010 0.6082 H 0 0 0 0 0 0 4.3476 0.8822 -1.3677 H 0 0 0 0 0 0 4.0234 3.2990 -0.9504 H 0 0 0 0 0 0 1.3298 2.3437 2.2958 H 0 0 0 0 0 0 1.6499 -0.0171 1.8839 H 0 0 0 0 0 0 0.6493 4.5238 1.7369 H 0 0 0 0 0 0 2.0095 4.5084 2.8729 H 0 0 0 0 0 0 2.8813 6.3093 0.3468 H 0 0 0 0 0 0 0.8717 9.1266 1.6614 H 0 0 0 0 0 0 1.3417 11.4753 1.1601 H 0 0 0 0 0 0 3.3259 12.1186 -0.1173 H 0 0 0 0 0 0 4.5653 6.6759 -0.3212 H 0 0 0 0 0 0 6.5272 7.3155 -1.6344 H 0 0 0 0 0 0 6.9649 9.6588 -2.1876 H 0 0 0 0 0 0 4.6370 12.4227 -1.3840 H 0 0 0 0 0 0 7.1071 14.4914 -1.3426 H 0 0 0 0 0 0 6.7037 14.1805 -3.0401 H 0 0 0 0 0 0 6.6953 16.4733 -2.5189 H 0 0 0 0 0 0 5.9666 18.7656 -2.7633 H 0 0 0 0 0 0 1.9525 17.6455 -1.6268 H 0 0 0 0 0 0 2.6931 15.2985 -1.3754 H 0 0 0 0 0 0 4.6968 20.5178 -3.7086 H 0 0 0 0 0 0 3.7377 21.6483 -2.7611 H 0 0 0 0 0 0 5.0924 20.8233 -1.9996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 19 2 0 0 0 14 15 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 2 0 0 0 17 49 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00676660 > 15.0733 > 5.894e-05 > 1 $$$$ ZINC00676747 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.4022 4.9433 2.9125 C 0 0 0 0 0 0 1.6163 4.3401 1.6452 O 0 0 0 0 0 0 1.0927 3.0848 1.4261 C 0 0 0 0 0 0 1.3473 2.4977 0.1710 C 0 0 0 0 0 0 0.8525 1.2174 -0.1423 C 0 0 0 0 0 0 0.0915 0.5029 0.8041 C 0 0 0 0 0 0 -0.1702 1.0816 2.0629 C 0 0 0 0 0 0 0.3257 2.3626 2.3742 C 0 0 0 0 0 0 -0.4447 -0.8865 0.4787 C 0 0 0 0 0 0 0.0949 -1.9754 1.3225 N 0 0 0 0 0 0 1.4256 -2.0405 1.5769 C 0 0 0 0 0 0 2.2646 -1.6957 0.7461 O 0 0 0 0 0 0 1.9227 -2.3870 2.9828 C 0 0 0 0 0 0 1.1290 -3.5045 3.6715 C 0 0 2 0 0 0 1.2656 -4.4225 3.0979 H 0 0 0 0 0 0 -0.6394 -3.1147 3.6436 S 0 0 0 0 0 0 -0.8284 -2.9032 1.8536 C 0 0 0 0 0 0 -1.7318 -3.5309 1.1614 N 0 0 0 0 0 0 -1.7691 -3.4853 -0.2364 C 0 0 0 0 0 0 -2.9391 -3.0193 -0.8713 C 0 0 0 0 0 0 -3.0153 -2.9659 -2.2765 C 0 0 0 0 0 0 -1.9253 -3.3927 -3.0585 C 0 0 0 0 0 0 -0.7628 -3.8822 -2.4335 C 0 0 0 0 0 0 -0.6871 -3.9374 -1.0286 C 0 0 0 0 0 0 1.6503 -3.8000 5.0851 C 0 0 0 0 0 0 2.7848 -3.4479 5.3993 O 0 0 0 0 0 0 0.8068 -4.4490 5.9090 N 0 0 0 0 0 0 0.9951 -4.8635 7.2555 C 0 0 0 0 0 0 2.2641 -5.0243 7.8607 C 0 0 0 0 0 0 2.3671 -5.4578 9.1972 C 0 0 0 0 0 0 1.2072 -5.7470 9.9542 C 0 0 0 0 0 0 -0.0566 -5.5962 9.3414 C 0 0 0 0 0 0 -0.1612 -5.1629 8.0054 C 0 0 0 0 0 0 1.2821 -6.2065 11.3721 C 0 0 0 0 0 0 0.2902 -6.4692 12.0544 O 0 0 0 0 0 0 2.5433 -6.3051 11.8290 O 0 0 0 0 0 0 2.7658 -6.7291 13.1622 C 0 0 0 0 0 0 1.8326 4.3449 3.7165 H 0 0 0 0 0 0 1.8870 5.9192 2.9325 H 0 0 0 0 0 0 0.3399 5.0990 3.1050 H 0 0 0 0 0 0 1.9352 3.0359 -0.5579 H 0 0 0 0 0 0 1.0728 0.7827 -1.1066 H 0 0 0 0 0 0 -0.7539 0.5448 2.7961 H 0 0 0 0 0 0 0.1035 2.7702 3.3480 H 0 0 0 0 0 0 -1.5322 -0.8255 0.5492 H 0 0 0 0 0 0 -0.2230 -1.1186 -0.5642 H 0 0 0 0 0 0 1.8891 -1.4750 3.5803 H 0 0 0 0 0 0 2.9758 -2.6652 2.9120 H 0 0 0 0 0 0 -3.7830 -2.6939 -0.2799 H 0 0 0 0 0 0 -3.9124 -2.5995 -2.7541 H 0 0 0 0 0 0 -1.9837 -3.3519 -4.1367 H 0 0 0 0 0 0 0.0716 -4.2184 -3.0319 H 0 0 0 0 0 0 0.2107 -4.3219 -0.5667 H 0 0 0 0 0 0 -0.1167 -4.6009 5.5338 H 0 0 0 0 0 0 3.1776 -4.8282 7.3195 H 0 0 0 0 0 0 3.3514 -5.5661 9.6294 H 0 0 0 0 0 0 -0.9569 -5.8140 9.8993 H 0 0 0 0 0 0 -1.1434 -5.0576 7.5681 H 0 0 0 0 0 0 2.3627 -7.7297 13.3241 H 0 0 0 0 0 0 3.8352 -6.7544 13.3709 H 0 0 0 0 0 0 2.2958 -6.0458 13.8707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 17 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 47 1 0 0 0 13 48 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 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 49 1 0 0 0 21 22 1 0 0 0 21 50 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 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC00676747 > 14_S_16_25_13_15 > 4.51817 > 4.46809e-05 > 1 > 14_S_16_25_13_15 $$$$ ZINC00678263 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 3.3804 9.1828 11.3088 C 0 0 0 0 0 0 2.1106 8.8083 10.5427 C 0 0 0 0 0 0 2.1226 7.4064 10.3166 O 0 0 0 0 0 0 1.0723 6.8468 9.6232 C 0 0 0 0 0 0 1.1282 5.4634 9.3840 C 0 0 0 0 0 0 0.0990 4.8064 8.6844 C 0 0 0 0 0 0 -1.0330 5.5122 8.1994 C 0 0 0 0 0 0 -1.0717 6.9074 8.4402 C 0 0 0 0 0 0 -0.0431 7.5672 9.1393 C 0 0 0 0 0 0 -2.0460 4.8830 7.5313 N 0 0 0 0 0 0 -2.2076 3.4259 7.6448 C 0 0 0 0 0 0 -1.4708 2.6065 6.5794 C 0 0 0 0 0 0 -0.5695 1.8492 6.9324 O 0 0 0 0 0 0 -1.8754 2.7821 5.3113 N 0 0 0 0 0 0 -1.3835 2.2192 4.1042 C 0 0 0 0 0 0 -0.5290 1.0920 4.0452 C 0 0 0 0 0 0 -0.0981 0.5908 2.8017 C 0 0 0 0 0 0 -0.5178 1.2038 1.6035 C 0 0 0 0 0 0 -1.3748 2.3216 1.6579 C 0 0 0 0 0 0 -1.8065 2.8220 2.9010 C 0 0 0 0 0 0 -0.0477 0.6680 0.2644 C 0 0 0 0 0 0 -1.0907 -0.0892 -0.4453 C 0 0 0 0 0 0 -1.9089 -0.6844 -1.0070 N 0 0 0 0 0 0 -3.1792 5.6745 6.4470 S 0 0 0 0 0 0 -2.3936 6.6441 5.6718 O 0 0 0 0 0 0 -3.9208 4.6061 5.7592 O 0 0 0 0 0 0 -4.3083 6.5448 7.5365 C 0 0 0 0 0 0 -5.0327 5.8215 8.5036 C 0 0 0 0 0 0 -5.9163 6.4991 9.3683 C 0 0 0 0 0 0 -6.0748 7.8987 9.2592 C 0 0 0 0 0 0 -5.3510 8.6148 8.2841 C 0 0 0 0 0 0 -4.4676 7.9395 7.4183 C 0 0 0 0 0 0 -7.1671 8.7912 10.3236 S 0 0 0 0 0 0 -8.0361 7.6077 11.3891 C 0 0 0 0 0 0 3.4259 8.6625 12.2657 H 0 0 0 0 0 0 4.2712 8.9159 10.7399 H 0 0 0 0 0 0 3.4164 10.2541 11.5065 H 0 0 0 0 0 0 2.0821 9.3472 9.5943 H 0 0 0 0 0 0 1.2332 9.0927 11.1257 H 0 0 0 0 0 0 1.9780 4.8977 9.7370 H 0 0 0 0 0 0 0.2247 3.7471 8.5239 H 0 0 0 0 0 0 -1.8860 7.5169 8.0901 H 0 0 0 0 0 0 -0.1342 8.6320 9.2871 H 0 0 0 0 0 0 -3.2630 3.1586 7.6015 H 0 0 0 0 0 0 -1.9033 3.0805 8.6332 H 0 0 0 0 0 0 -2.6205 3.4648 5.2084 H 0 0 0 0 0 0 -0.1945 0.5888 4.9396 H 0 0 0 0 0 0 0.5546 -0.2699 2.7786 H 0 0 0 0 0 0 -1.7085 2.8001 0.7482 H 0 0 0 0 0 0 -2.4639 3.6799 2.9232 H 0 0 0 0 0 0 0.8135 0.0136 0.3973 H 0 0 0 0 0 0 0.2651 1.4938 -0.3742 H 0 0 0 0 0 0 -4.9059 4.7520 8.5774 H 0 0 0 0 0 0 -6.4613 5.9319 10.1063 H 0 0 0 0 0 0 -5.4761 9.6849 8.2002 H 0 0 0 0 0 0 -3.9123 8.4834 6.6675 H 0 0 0 0 0 0 -8.6003 6.8925 10.7902 H 0 0 0 0 0 0 -7.3310 7.0665 12.0202 H 0 0 0 0 0 0 -8.7356 8.1362 12.0370 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 46 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 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 3 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC00678263 > -16.7119 > 4.07856e-05 > 1 $$$$ ZINC00678568 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -4.4956 4.9081 -7.3627 C 0 0 0 0 0 0 -5.5477 5.5182 -6.5486 N 0 0 0 0 0 0 -5.4747 5.4329 -5.1321 C 0 0 0 0 0 0 -6.4590 6.0018 -4.3928 C 0 0 0 0 0 0 -7.5809 6.7122 -5.0062 C 0 0 0 0 0 0 -8.4674 7.2613 -4.3557 O 0 0 0 0 0 0 -7.5435 6.7189 -6.3515 N 0 0 0 0 0 0 -8.2953 7.1918 -6.8230 H 0 0 0 0 0 0 -6.5953 6.1630 -7.1502 C 0 0 0 0 0 0 -6.7035 6.2565 -8.3713 O 0 0 0 0 0 0 -6.1677 5.7612 -3.0501 N 0 0 0 0 0 0 -4.9849 5.1046 -3.0947 C 0 0 0 0 0 0 -4.5179 4.8440 -4.3146 N 0 0 0 0 0 0 -4.3324 4.7663 -1.9277 N 0 0 0 0 0 0 -3.0796 4.0751 -1.6939 C 0 0 0 0 0 0 -2.7215 4.0367 -0.2030 C 0 0 0 0 0 0 -1.4064 3.3241 0.0471 C 0 0 0 0 0 0 -1.3922 1.9525 0.3609 C 0 0 0 0 0 0 -0.1706 1.2944 0.5910 C 0 0 0 0 0 0 1.0564 1.9993 0.5087 C 0 0 0 0 0 0 1.0462 3.3774 0.1897 C 0 0 0 0 0 0 -0.1908 4.0314 -0.0391 C 0 0 0 0 0 0 2.2692 4.0130 0.1205 O 0 0 0 0 0 0 2.3004 5.3834 -0.2466 C 0 0 0 0 0 0 2.2878 1.4147 0.7232 O 0 0 0 0 0 0 2.3362 0.0292 1.0261 C 0 0 0 0 0 0 -6.9589 6.1006 -1.8679 C 0 0 0 0 0 0 -6.4217 7.3256 -1.1055 C 0 0 1 0 0 0 -6.1752 8.1183 -1.8148 H 0 0 0 0 0 0 -7.4298 7.8629 -0.0814 C 0 0 0 0 0 0 -6.9175 9.0958 0.4055 O 0 0 0 0 0 0 -7.6536 9.7821 1.3462 C 0 0 0 0 0 0 -8.8967 9.3414 1.8667 C 0 0 0 0 0 0 -9.5791 10.1112 2.8294 C 0 0 0 0 0 0 -9.0314 11.3258 3.2825 C 0 0 0 0 0 0 -7.7986 11.7708 2.7706 C 0 0 0 0 0 0 -7.1171 11.0008 1.8084 C 0 0 0 0 0 0 -5.2657 6.9504 -0.3779 O 0 0 0 0 0 0 -4.9161 4.1451 -8.0188 H 0 0 0 0 0 0 -4.0108 5.6610 -7.9854 H 0 0 0 0 0 0 -3.7231 4.4336 -6.7573 H 0 0 0 0 0 0 -4.6680 5.3265 -1.1414 H 0 0 0 0 0 0 -2.2936 4.5763 -2.2606 H 0 0 0 0 0 0 -3.1574 3.0628 -2.0928 H 0 0 0 0 0 0 -3.5114 3.5376 0.3603 H 0 0 0 0 0 0 -2.6546 5.0506 0.1945 H 0 0 0 0 0 0 -2.3172 1.3977 0.4248 H 0 0 0 0 0 0 -0.2023 0.2431 0.8292 H 0 0 0 0 0 0 -0.2300 5.0808 -0.2855 H 0 0 0 0 0 0 1.8729 5.5409 -1.2377 H 0 0 0 0 0 0 1.7726 6.0026 0.4799 H 0 0 0 0 0 0 3.3357 5.7226 -0.2773 H 0 0 0 0 0 0 1.9184 -0.5708 0.2166 H 0 0 0 0 0 0 3.3751 -0.2728 1.1571 H 0 0 0 0 0 0 1.8088 -0.1945 1.9543 H 0 0 0 0 0 0 -7.9914 6.2677 -2.1677 H 0 0 0 0 0 0 -6.9949 5.2289 -1.2128 H 0 0 0 0 0 0 -8.3906 8.0384 -0.5688 H 0 0 0 0 0 0 -7.5828 7.1448 0.7266 H 0 0 0 0 0 0 -9.3515 8.4171 1.5455 H 0 0 0 0 0 0 -10.5261 9.7687 3.2210 H 0 0 0 0 0 0 -9.5561 11.9155 4.0207 H 0 0 0 0 0 0 -7.3747 12.7030 3.1147 H 0 0 0 0 0 0 -6.1717 11.3493 1.4191 H 0 0 0 0 0 0 -5.0362 7.6998 0.1606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 27 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 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 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 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 38 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC00678568 > 28_S_38_30_27_29 > -33.5404 > 6.07093e-05 > 1 > 28_S_38_30_27_29 $$$$ ZINC00678568 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -4.2571 4.7429 -7.1607 C 0 0 0 0 0 0 -5.3599 5.3754 -6.4293 N 0 0 0 0 0 0 -5.3983 5.3569 -5.0096 C 0 0 0 0 0 0 -6.4126 5.9358 -4.3324 C 0 0 0 0 0 0 -7.5059 6.6203 -5.0823 C 0 0 0 0 0 0 -8.4388 7.1786 -4.5157 O 0 0 0 0 0 0 -7.3654 6.5713 -6.4193 N 0 0 0 0 0 0 -8.0861 7.0214 -6.9626 H 0 0 0 0 0 0 -6.3638 5.9922 -7.1252 C 0 0 0 0 0 0 -6.3764 6.0327 -8.3482 O 0 0 0 0 0 0 -6.1957 5.7617 -2.9893 N 0 0 0 0 0 0 -5.0236 5.1048 -2.8622 C 0 0 0 0 0 0 -4.4380 4.7884 -1.7103 N 0 0 0 0 0 0 -3.1638 4.1031 -1.5539 C 0 0 0 0 0 0 -2.7753 3.9365 -0.0790 C 0 0 0 0 0 0 -1.4415 3.2303 0.0554 C 0 0 0 0 0 0 -1.3916 1.8300 0.1903 C 0 0 0 0 0 0 -0.1508 1.1751 0.2904 C 0 0 0 0 0 0 1.0591 1.9121 0.2573 C 0 0 0 0 0 0 1.0123 3.3197 0.1295 C 0 0 0 0 0 0 -0.2425 3.9708 0.0287 C 0 0 0 0 0 0 2.2194 3.9863 0.1006 O 0 0 0 0 0 0 2.2155 5.4026 0.1890 C 0 0 0 0 0 0 2.3079 1.3329 0.3429 O 0 0 0 0 0 0 2.3942 -0.0656 0.5709 C 0 0 0 0 0 0 -7.0383 6.1882 -1.8505 C 0 0 0 0 0 0 -6.6530 7.5763 -1.3079 C 0 0 1 0 0 0 -6.7877 8.3248 -2.0913 H 0 0 0 0 0 0 -7.4730 7.9827 -0.0765 C 0 0 0 0 0 0 -7.1720 9.3459 0.1820 O 0 0 0 0 0 0 -7.7880 9.9588 1.2511 C 0 0 0 0 0 0 -8.7087 9.3182 2.1188 C 0 0 0 0 0 0 -9.2892 10.0263 3.1896 C 0 0 0 0 0 0 -8.9596 11.3771 3.4064 C 0 0 0 0 0 0 -8.0476 12.0204 2.5499 C 0 0 0 0 0 0 -7.4675 11.3124 1.4798 C 0 0 0 0 0 0 -5.2942 7.5423 -0.9217 O 0 0 0 0 0 0 -4.6365 3.9702 -7.8329 H 0 0 0 0 0 0 -3.7318 5.4793 -7.7726 H 0 0 0 0 0 0 -3.5213 4.2750 -6.5079 H 0 0 0 0 0 0 -4.7545 5.2893 -0.8820 H 0 0 0 0 0 0 -2.3843 4.6669 -2.0693 H 0 0 0 0 0 0 -3.2186 3.1205 -2.0258 H 0 0 0 0 0 0 -3.5363 3.3665 0.4568 H 0 0 0 0 0 0 -2.7122 4.9078 0.4148 H 0 0 0 0 0 0 -2.3014 1.2476 0.2178 H 0 0 0 0 0 0 -0.1518 0.1009 0.3915 H 0 0 0 0 0 0 -0.3022 5.0428 -0.0751 H 0 0 0 0 0 0 1.7692 5.8552 -0.6971 H 0 0 0 0 0 0 1.6870 5.7469 1.0790 H 0 0 0 0 0 0 3.2431 5.7596 0.2580 H 0 0 0 0 0 0 1.9667 -0.6317 -0.2574 H 0 0 0 0 0 0 3.4428 -0.3505 0.6570 H 0 0 0 0 0 0 1.8988 -0.3503 1.5001 H 0 0 0 0 0 0 -8.0820 6.1803 -2.1664 H 0 0 0 0 0 0 -6.9633 5.4346 -1.0645 H 0 0 0 0 0 0 -8.5380 7.8789 -0.2917 H 0 0 0 0 0 0 -7.2328 7.3489 0.7794 H 0 0 0 0 0 0 -8.9903 8.2849 1.9892 H 0 0 0 0 0 0 -9.9903 9.5329 3.8475 H 0 0 0 0 0 0 -9.4060 11.9194 4.2282 H 0 0 0 0 0 0 -7.7930 13.0578 2.7134 H 0 0 0 0 0 0 -6.7692 11.8156 0.8273 H 0 0 0 0 0 0 -5.1308 8.3525 -0.4490 H 0 0 0 0 0 0 -4.5366 4.8291 -4.0857 N 0 3 0 0 0 0 -3.6694 4.3402 -4.2605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 65 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 26 1 0 0 0 12 13 1 0 0 0 12 65 2 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 1 0 0 0 15 44 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 37 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC00678568 > 27_S_37_29_26_28 > -12.4872 > 8.86219e-05 > 1 > 27_S_37_29_26_28 $$$$ ZINC00679997 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.5862 -4.3728 1.6283 C 0 0 0 0 0 0 -4.0595 -2.9616 1.7914 C 0 0 0 0 0 0 -4.6385 -2.0958 2.7372 C 0 0 0 0 0 0 -4.1479 -0.7863 2.8825 C 0 0 0 0 0 0 -3.0767 -0.3236 2.0869 C 0 0 0 0 0 0 -2.4880 -1.1907 1.1310 C 0 0 0 0 0 0 -2.9910 -2.5093 0.9920 C 0 0 0 0 0 0 -1.4452 -0.6981 0.3778 O 0 0 0 0 0 0 -0.7950 -1.5466 -0.5604 C 0 0 0 0 0 0 0.3038 -0.7404 -1.1825 C 0 0 0 0 0 0 1.2095 -0.9787 -2.1794 C 0 0 0 0 0 0 1.9956 0.2039 -2.3005 C 0 0 0 0 0 0 1.5202 1.0845 -1.3687 C 0 0 0 0 0 0 0.4904 0.5135 -0.6828 O 0 0 0 0 0 0 1.9214 2.4601 -1.0211 C 0 0 0 0 0 0 2.8236 3.0301 -1.6321 O 0 0 0 0 0 0 1.2065 2.9834 -0.0124 N 0 0 0 0 0 0 1.2658 4.2617 0.6014 C 0 0 0 0 0 0 0.2234 4.5856 1.4985 C 0 0 0 0 0 0 0.2065 5.8325 2.1536 C 0 0 0 0 0 0 1.2380 6.7594 1.9137 C 0 0 0 0 0 0 2.2897 6.4457 1.0335 C 0 0 0 0 0 0 2.3061 5.1984 0.3777 C 0 0 0 0 0 0 1.2180 8.3561 2.7274 S 0 0 0 0 0 0 0.1194 8.4155 3.7046 O 0 0 0 0 0 0 2.5930 8.7000 3.1222 O 0 0 0 0 0 0 0.8288 9.4787 1.4792 N 0 0 0 0 0 0 -0.1050 9.3923 0.4807 C 0 0 0 0 0 0 -0.8962 8.3317 0.4129 N 0 0 0 0 0 0 -1.7919 8.2953 -0.5845 C 0 0 0 0 0 0 -1.8868 9.3273 -1.5227 C 0 0 0 0 0 0 -0.9988 10.3944 -1.3569 C 0 0 0 0 0 0 -0.1069 10.4206 -0.3540 N 0 0 0 0 0 0 -2.5697 1.1077 2.2751 C 0 0 0 0 0 0 -3.6603 2.1421 1.9555 C 0 0 0 0 0 0 -1.9850 1.3189 3.6802 C 0 0 0 0 0 0 -3.7715 -5.0697 1.4295 H 0 0 0 0 0 0 -5.1001 -4.7071 2.5301 H 0 0 0 0 0 0 -5.2894 -4.4181 0.7964 H 0 0 0 0 0 0 -5.4600 -2.4292 3.3551 H 0 0 0 0 0 0 -4.6009 -0.1334 3.6136 H 0 0 0 0 0 0 -2.5718 -3.1963 0.2738 H 0 0 0 0 0 0 -1.4937 -1.8786 -1.3293 H 0 0 0 0 0 0 -0.3762 -2.4231 -0.0642 H 0 0 0 0 0 0 1.2957 -1.8904 -2.7526 H 0 0 0 0 0 0 2.8115 0.4000 -2.9816 H 0 0 0 0 0 0 0.4964 2.3493 0.3242 H 0 0 0 0 0 0 -0.5777 3.8856 1.6878 H 0 0 0 0 0 0 -0.5960 6.0923 2.8286 H 0 0 0 0 0 0 3.0786 7.1649 0.8684 H 0 0 0 0 0 0 3.1299 4.9847 -0.2866 H 0 0 0 0 0 0 1.3704 10.3223 1.4620 H 0 0 0 0 0 0 -2.4369 7.4306 -0.6352 H 0 0 0 0 0 0 -2.6051 9.3021 -2.3285 H 0 0 0 0 0 0 -1.0012 11.2346 -2.0354 H 0 0 0 0 0 0 -1.7574 1.2936 1.5734 H 0 0 0 0 0 0 -4.5108 2.0580 2.6320 H 0 0 0 0 0 0 -3.2746 3.1586 2.0364 H 0 0 0 0 0 0 -4.0315 2.0111 0.9385 H 0 0 0 0 0 0 -2.7371 1.1818 4.4573 H 0 0 0 0 0 0 -1.1771 0.6121 3.8732 H 0 0 0 0 0 0 -1.5759 2.3233 3.7905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 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 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 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 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 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 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 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 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 34 35 1 0 0 0 34 36 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00679997 > -115.436 > 9.92282e-05 > 1 $$$$ ZINC00680046 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -0.2213 13.9459 3.3980 C 0 0 0 0 0 0 -1.2418 13.7050 2.4356 O 0 0 0 0 0 0 -1.0984 12.6156 1.6044 C 0 0 0 0 0 0 -2.0848 12.3528 0.6490 C 0 0 0 0 0 0 -1.8878 11.2349 -0.1709 C 0 0 0 0 0 0 -0.8064 10.4581 -0.0270 N 0 0 0 0 0 0 0.0701 10.7971 0.9092 C 0 0 0 0 0 0 -0.0161 11.8310 1.7331 N 0 0 0 0 0 0 -2.8076 10.9299 -1.1013 N 0 0 0 0 0 0 -2.8307 9.7054 -2.3175 S 0 0 0 0 0 0 -1.8483 10.1146 -3.3332 O 0 0 0 0 0 0 -4.2533 9.5614 -2.6621 O 0 0 0 0 0 0 -2.2819 8.2157 -1.4847 C 0 0 0 0 0 0 -3.1511 7.5641 -0.5909 C 0 0 0 0 0 0 -2.7240 6.3993 0.0774 C 0 0 0 0 0 0 -1.4214 5.8852 -0.1448 C 0 0 0 0 0 0 -0.5657 6.5420 -1.0572 C 0 0 0 0 0 0 -0.9922 7.7067 -1.7255 C 0 0 0 0 0 0 -0.9193 4.7138 0.4820 N 0 0 0 0 0 0 -1.3700 4.0446 1.5550 C 0 0 0 0 0 0 -2.3581 4.3491 2.2213 O 0 0 0 0 0 0 -0.5556 2.8680 1.9118 C 0 0 0 0 0 0 -0.6944 1.9506 2.9159 C 0 0 0 0 0 0 0.3859 1.0334 2.7796 C 0 0 0 0 0 0 1.1148 1.4517 1.7008 C 0 0 0 0 0 0 0.5474 2.5707 1.1645 O 0 0 0 0 0 0 2.3539 0.9318 1.0385 C 0 0 0 0 0 0 2.6624 1.7981 -0.0474 O 0 0 0 0 0 0 3.7704 1.5147 -0.8153 C 0 0 0 0 0 0 4.6422 0.4110 -0.5873 C 0 0 0 0 0 0 5.7607 0.1863 -1.4202 C 0 0 0 0 0 0 5.9938 1.0771 -2.4803 C 0 0 0 0 0 0 5.1504 2.1545 -2.7099 C 0 0 0 0 0 0 4.0339 2.3928 -1.8908 C 0 0 0 0 0 0 5.5976 2.9661 -3.8945 C 0 0 0 0 0 0 6.7382 2.1201 -4.5105 C 0 0 0 0 0 0 7.1154 1.0274 -3.4810 C 0 0 0 0 0 0 -0.4706 14.8345 3.9772 H 0 0 0 0 0 0 -0.1264 13.1109 4.0937 H 0 0 0 0 0 0 0.7432 14.1205 2.9189 H 0 0 0 0 0 0 -2.9448 12.9990 0.5660 H 0 0 0 0 0 0 0.9380 10.1634 1.0132 H 0 0 0 0 0 0 -3.5908 11.5533 -1.1674 H 0 0 0 0 0 0 -4.1417 7.9614 -0.4254 H 0 0 0 0 0 0 -3.4170 5.9163 0.7498 H 0 0 0 0 0 0 0.4292 6.1658 -1.2467 H 0 0 0 0 0 0 -0.3361 8.2224 -2.4116 H 0 0 0 0 0 0 -0.0662 4.3241 0.1079 H 0 0 0 0 0 0 -1.4841 1.9516 3.6537 H 0 0 0 0 0 0 0.6031 0.1731 3.3960 H 0 0 0 0 0 0 3.1734 0.9120 1.7582 H 0 0 0 0 0 0 2.1803 -0.0842 0.6815 H 0 0 0 0 0 0 4.4765 -0.2820 0.2225 H 0 0 0 0 0 0 6.4204 -0.6510 -1.2456 H 0 0 0 0 0 0 3.3840 3.2344 -2.0789 H 0 0 0 0 0 0 4.7799 3.1310 -4.5969 H 0 0 0 0 0 0 5.9633 3.9341 -3.5501 H 0 0 0 0 0 0 6.3518 1.6274 -5.4036 H 0 0 0 0 0 0 7.5918 2.7217 -4.8237 H 0 0 0 0 0 0 8.0553 1.2621 -2.9803 H 0 0 0 0 0 0 7.1993 0.0408 -3.9381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 9 10 1 0 0 0 9 43 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 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 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 26 1 0 0 0 22 23 2 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 27 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC00680046 > -100.4 > 8.43177e-05 > 1 $$$$ ZINC00680501 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 16.9030 -10.0889 0.1126 C 0 0 0 0 0 0 15.7446 -9.0987 0.2438 C 0 0 0 0 0 0 16.0130 -7.9843 -0.5942 O 0 0 0 0 0 0 15.0993 -6.9536 -0.6263 C 0 0 0 0 0 0 15.4042 -5.8572 -1.4550 C 0 0 0 0 0 0 14.5317 -4.7567 -1.5531 C 0 0 0 0 0 0 13.3276 -4.7331 -0.8109 C 0 0 0 0 0 0 13.0148 -5.8341 0.0132 C 0 0 0 0 0 0 13.8899 -6.9333 0.1098 C 0 0 0 0 0 0 12.3832 -3.6717 -0.8603 N 0 0 0 0 0 0 12.4994 -2.4263 -1.3544 C 0 0 0 0 0 0 13.5163 -1.9731 -1.8722 O 0 0 0 0 0 0 11.2681 -1.5268 -1.2370 C 0 0 0 0 0 0 9.7987 -2.3228 -0.4941 S 0 0 0 0 0 0 8.6691 -0.9697 -0.5862 C 0 0 0 0 0 0 8.9809 0.2465 -1.0319 N 0 0 0 0 0 0 7.8219 0.9797 -0.9378 N 0 0 0 0 0 0 6.8953 0.1477 -0.4521 C 0 0 0 0 0 0 7.3840 -1.0875 -0.1999 N 0 0 0 0 0 0 6.7091 -2.2506 0.3542 C 0 0 0 0 0 0 5.5158 0.5709 -0.2274 C 0 0 0 0 0 0 4.4378 -0.1708 -0.7549 C 0 0 0 0 0 0 3.1109 0.2444 -0.5287 C 0 0 0 0 0 0 2.8423 1.4005 0.2351 C 0 0 0 0 0 0 3.9261 2.1533 0.7479 C 0 0 0 0 0 0 5.2521 1.7387 0.5167 C 0 0 0 0 0 0 1.4816 1.7692 0.4098 N 0 0 0 0 0 0 0.9280 2.5557 1.3492 C 0 0 0 0 0 0 1.5407 3.0929 2.2702 O 0 0 0 0 0 0 -0.5601 2.7102 1.2065 C 0 0 0 0 0 0 -1.3655 1.5495 1.1336 C 0 0 0 0 0 0 -2.7635 1.6512 1.0189 C 0 0 0 0 0 0 -3.3683 2.9185 0.9782 C 0 0 0 0 0 0 -2.5779 4.0804 1.0535 C 0 0 0 0 0 0 -1.1663 3.9941 1.1706 C 0 0 0 0 0 0 -0.3520 5.1077 1.2172 O 0 0 0 0 0 0 -0.9512 6.3842 1.3825 C 0 0 0 0 0 0 17.8444 -9.6286 0.4130 H 0 0 0 0 0 0 16.7419 -10.9653 0.7402 H 0 0 0 0 0 0 17.0103 -10.4282 -0.9179 H 0 0 0 0 0 0 15.6504 -8.7801 1.2831 H 0 0 0 0 0 0 14.8129 -9.5827 -0.0531 H 0 0 0 0 0 0 16.3214 -5.8609 -2.0254 H 0 0 0 0 0 0 14.8101 -3.9476 -2.2109 H 0 0 0 0 0 0 12.0994 -5.8451 0.5862 H 0 0 0 0 0 0 13.6093 -7.7497 0.7567 H 0 0 0 0 0 0 11.4857 -3.8503 -0.4342 H 0 0 0 0 0 0 11.0154 -1.1673 -2.2353 H 0 0 0 0 0 0 11.5425 -0.6533 -0.6443 H 0 0 0 0 0 0 6.3737 -2.8992 -0.4550 H 0 0 0 0 0 0 7.3880 -2.8073 1.0004 H 0 0 0 0 0 0 5.8507 -1.9444 0.9522 H 0 0 0 0 0 0 4.6288 -1.0560 -1.3436 H 0 0 0 0 0 0 2.3016 -0.3377 -0.9451 H 0 0 0 0 0 0 3.7651 3.0604 1.3124 H 0 0 0 0 0 0 6.0726 2.3229 0.9093 H 0 0 0 0 0 0 0.8213 1.3763 -0.2402 H 0 0 0 0 0 0 -0.9126 0.5698 1.1872 H 0 0 0 0 0 0 -3.3720 0.7593 0.9706 H 0 0 0 0 0 0 -4.4420 3.0023 0.8916 H 0 0 0 0 0 0 -3.0831 5.0329 1.0126 H 0 0 0 0 0 0 -0.1689 7.1327 1.5080 H 0 0 0 0 0 0 -1.5374 6.6650 0.5069 H 0 0 0 0 0 0 -1.5840 6.4176 2.2705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 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 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 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00680501 > 15.8009 > 8.68684e-05 > 1 $$$$ ZINC00687389 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -7.5723 2.4542 -1.0972 C 0 0 0 0 0 0 -6.7960 1.3954 -1.7251 N 0 0 0 0 0 0 -5.6546 1.4703 -2.4429 C 0 0 0 0 0 0 -5.2120 0.2886 -2.8768 N 0 0 0 0 0 0 -6.1196 -0.6328 -2.4116 N 0 0 0 0 0 0 -7.0328 0.0682 -1.7344 C 0 0 0 0 0 0 -8.4361 -0.6378 -0.9308 S 0 0 0 0 0 0 -8.2142 -2.3808 -1.4331 C 0 0 0 0 0 0 -9.2861 -3.3305 -0.9004 C 0 0 0 0 0 0 -9.4704 -4.4052 -1.4663 O 0 0 0 0 0 0 -9.9681 -2.9100 0.1781 N 0 0 0 0 0 0 -11.0333 -3.5358 0.8853 C 0 0 0 0 0 0 -11.1832 -4.9436 0.9134 C 0 0 0 0 0 0 -12.2238 -5.5404 1.6472 C 0 0 0 0 0 0 -13.1234 -4.7408 2.3722 C 0 0 0 0 0 0 -12.9840 -3.3391 2.3669 C 0 0 0 0 0 0 -11.9383 -2.7262 1.6250 C 0 0 0 0 0 0 -11.8333 -1.3124 1.6397 C 0 0 0 0 0 0 -12.7425 -0.5314 2.3791 C 0 0 0 0 0 0 -13.7709 -1.1497 3.1124 C 0 0 0 0 0 0 -13.8917 -2.5512 3.1050 C 0 0 0 0 0 0 -4.9270 2.7506 -2.7473 C 0 0 0 0 0 0 -3.6934 2.8505 -1.9679 N 0 0 0 0 0 0 -3.5604 2.6258 -0.6552 C 0 0 0 0 0 0 -4.5119 2.5555 0.1188 O 0 0 0 0 0 0 -2.1475 2.5673 -0.1572 C 0 0 0 0 0 0 -1.1326 1.9498 -0.9189 C 0 0 0 0 0 0 0.1854 1.8933 -0.4294 C 0 0 0 0 0 0 0.5102 2.4447 0.8349 C 0 0 0 0 0 0 -0.5065 3.0468 1.6119 C 0 0 0 0 0 0 -1.8307 3.0980 1.1099 C 0 0 0 0 0 0 -0.1366 3.5593 2.8383 O 0 0 0 0 0 0 -1.1460 4.0942 3.6808 C 0 0 0 0 0 0 1.7812 2.4261 1.3714 O 0 0 0 0 0 0 2.8165 1.7863 0.6414 C 0 0 0 0 0 0 -8.3050 2.8414 -1.8048 H 0 0 0 0 0 0 -8.0921 2.0732 -0.2183 H 0 0 0 0 0 0 -6.9226 3.2640 -0.7672 H 0 0 0 0 0 0 -8.2090 -2.4413 -2.5222 H 0 0 0 0 0 0 -7.2434 -2.7381 -1.0880 H 0 0 0 0 0 0 -9.7411 -1.9693 0.4620 H 0 0 0 0 0 0 -10.5000 -5.5894 0.3820 H 0 0 0 0 0 0 -12.3268 -6.6156 1.6555 H 0 0 0 0 0 0 -13.9181 -5.2097 2.9341 H 0 0 0 0 0 0 -11.0645 -0.7996 1.0830 H 0 0 0 0 0 0 -12.6521 0.5452 2.3811 H 0 0 0 0 0 0 -14.4688 -0.5501 3.6788 H 0 0 0 0 0 0 -14.6857 -3.0188 3.6690 H 0 0 0 0 0 0 -5.5615 3.6147 -2.5541 H 0 0 0 0 0 0 -4.6817 2.7680 -3.8093 H 0 0 0 0 0 0 -2.8357 2.9377 -2.4874 H 0 0 0 0 0 0 -1.3571 1.4988 -1.8749 H 0 0 0 0 0 0 0.9318 1.4127 -1.0424 H 0 0 0 0 0 0 -2.6289 3.5462 1.6822 H 0 0 0 0 0 0 -0.6957 4.4166 4.6195 H 0 0 0 0 0 0 -1.6225 4.9648 3.2284 H 0 0 0 0 0 0 -1.9047 3.3475 3.9190 H 0 0 0 0 0 0 2.9870 2.2739 -0.3192 H 0 0 0 0 0 0 3.7447 1.8456 1.2096 H 0 0 0 0 0 0 2.5966 0.7302 0.4795 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 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 39 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 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 44 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 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 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 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 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00687389 > -27.6357 > 7.91928e-05 > 1 $$$$ ZINC00688216 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.5980 4.8738 3.2710 C 0 0 0 0 0 0 -2.6463 4.5749 2.3621 O 0 0 0 0 0 0 -2.4329 3.6014 1.4078 C 0 0 0 0 0 0 -1.1879 2.9609 1.2015 C 0 0 0 0 0 0 -1.0307 1.9785 0.2026 C 0 0 0 0 0 0 -2.1384 1.6405 -0.6026 C 0 0 0 0 0 0 -3.3976 2.2566 -0.4102 C 0 0 0 0 0 0 -3.5285 3.2448 0.5916 C 0 0 0 0 0 0 -4.7392 3.8524 0.8004 O 0 0 0 0 0 0 -4.9966 4.9140 -0.1024 C 0 0 0 0 0 0 -4.5165 1.9525 -1.1576 O 0 0 0 0 0 0 -4.4847 0.7896 -1.9717 C 0 0 0 0 0 0 0.2854 1.3435 -0.0045 C 0 0 0 0 0 0 1.3772 2.1687 -0.3418 C 0 0 0 0 0 0 2.6517 1.6100 -0.5523 C 0 0 0 0 0 0 2.8639 0.2847 -0.4397 N 0 0 0 0 0 0 1.8335 -0.5148 -0.1119 C 0 0 0 0 0 0 0.5211 -0.0484 0.1215 C 0 0 0 0 0 0 -0.5495 -0.9689 0.4919 C 0 0 0 0 0 0 -1.4023 -1.6947 0.7825 N 0 0 0 0 0 0 2.2782 -2.2270 0.0030 S 0 0 0 0 0 0 4.0404 -2.3336 -0.4630 C 0 0 0 0 0 0 4.6279 -3.7442 -0.4617 C 0 0 0 0 0 0 5.7723 -3.8946 -0.8861 O 0 0 0 0 0 0 3.8290 -4.7166 0.0139 N 0 0 0 0 0 0 3.9860 -6.0625 0.1795 C 0 0 0 0 0 0 5.1216 -6.6699 -0.1420 N 0 0 0 0 0 0 5.1999 -7.9930 0.0506 C 0 0 0 0 0 0 4.1258 -8.7193 0.5739 C 0 0 0 0 0 0 2.9771 -7.9845 0.8801 C 0 0 0 0 0 0 2.9126 -6.6580 0.6819 N 0 0 0 0 0 0 3.8323 2.4298 -0.9049 C 0 0 0 0 0 0 3.9463 3.7715 -0.4692 C 0 0 0 0 0 0 5.0657 4.5560 -0.8112 C 0 0 0 0 0 0 6.0946 4.0089 -1.5988 C 0 0 0 0 0 0 6.0010 2.6770 -2.0407 C 0 0 0 0 0 0 4.8793 1.8980 -1.6955 C 0 0 0 0 0 0 -1.2928 3.9904 3.8336 H 0 0 0 0 0 0 -0.7329 5.2942 2.7569 H 0 0 0 0 0 0 -1.9469 5.6163 3.9886 H 0 0 0 0 0 0 -0.3278 3.2101 1.8033 H 0 0 0 0 0 0 -1.9986 0.8960 -1.3709 H 0 0 0 0 0 0 -4.2260 5.6832 -0.0337 H 0 0 0 0 0 0 -5.0478 4.5618 -1.1333 H 0 0 0 0 0 0 -5.9534 5.3753 0.1413 H 0 0 0 0 0 0 -5.4774 0.6151 -2.3867 H 0 0 0 0 0 0 -3.7952 0.9087 -2.8081 H 0 0 0 0 0 0 -4.2080 -0.0956 -1.3967 H 0 0 0 0 0 0 1.2258 3.2316 -0.4601 H 0 0 0 0 0 0 4.1675 -1.9108 -1.4601 H 0 0 0 0 0 0 4.6268 -1.7167 0.2185 H 0 0 0 0 0 0 2.9212 -4.3900 0.3026 H 0 0 0 0 0 0 6.1284 -8.4765 -0.2151 H 0 0 0 0 0 0 4.1821 -9.7855 0.7317 H 0 0 0 0 0 0 2.0998 -8.4637 1.2888 H 0 0 0 0 0 0 3.1750 4.2089 0.1465 H 0 0 0 0 0 0 5.1369 5.5775 -0.4660 H 0 0 0 0 0 0 6.9550 4.6077 -1.8613 H 0 0 0 0 0 0 6.7895 2.2501 -2.6439 H 0 0 0 0 0 0 4.8222 0.8765 -2.0436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 42 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 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 32 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 3 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 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 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 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC00688216 > -126.414 > 4.98301e-05 > 1 $$$$ ZINC00689145 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 3.5636 0.9779 0.2798 C 0 0 0 0 0 0 2.0821 0.7533 0.2438 C 0 0 0 0 0 0 1.1106 1.7220 0.1937 C 0 0 0 0 0 0 -0.1504 1.1238 0.1739 N 0 0 0 0 0 0 -0.0003 -0.2563 0.2216 C 0 0 0 0 0 0 1.4008 -0.5081 0.2620 C 0 0 0 0 0 0 1.8201 -1.8578 0.3125 C 0 0 0 0 0 0 0.8961 -2.9259 0.3151 C 0 0 0 0 0 0 -0.4893 -2.6432 0.2963 C 0 0 0 0 0 0 -0.9370 -1.3095 0.2418 C 0 0 0 0 0 0 1.4029 -4.3382 0.3847 C 0 0 0 0 0 0 2.4383 -4.5971 0.9941 O 0 0 0 0 0 0 0.6900 -5.2167 -0.3387 N 0 0 0 0 0 0 0.8572 -6.6204 -0.4854 C 0 0 0 0 0 0 0.1464 -7.2467 -1.5338 C 0 0 0 0 0 0 0.2451 -8.6379 -1.7336 C 0 0 0 0 0 0 1.0519 -9.4098 -0.8771 C 0 0 0 0 0 0 1.7624 -8.8020 0.1739 C 0 0 0 0 0 0 1.6626 -7.4106 0.3738 C 0 0 0 0 0 0 1.1738 -11.1827 -1.1127 S 0 0 0 0 0 0 0.4882 -11.5814 -2.3517 O 0 0 0 0 0 0 2.5578 -11.6046 -0.8489 O 0 0 0 0 0 0 0.2641 -11.8684 0.1838 N 0 0 0 0 0 0 -0.9486 -11.5606 0.6727 C 0 0 0 0 0 0 -1.5142 -12.3697 1.6658 C 0 0 0 0 0 0 -2.7742 -11.9958 2.1427 C 0 0 0 0 0 0 -3.4094 -10.9088 1.6751 N 0 0 0 0 0 0 -2.7836 -10.2119 0.7384 C 0 0 0 0 0 0 -1.5908 -10.4749 0.2215 N 0 0 0 0 0 0 -3.3769 -12.7594 3.1183 O 0 0 0 0 0 0 -4.6613 -12.3559 3.5798 C 0 0 0 0 0 0 -1.4231 1.8311 0.1190 C 0 0 0 0 0 0 -1.8011 2.4348 1.4626 C 0 0 0 0 0 0 -1.8508 1.6284 2.6204 C 0 0 0 0 0 0 -2.2029 2.1910 3.8625 C 0 0 0 0 0 0 -2.5109 3.5620 3.9531 C 0 0 0 0 0 0 -2.4664 4.3700 2.8007 C 0 0 0 0 0 0 -2.1133 3.8078 1.5584 C 0 0 0 0 0 0 1.2891 3.2083 0.1695 C 0 0 0 0 0 0 3.9045 1.4999 -0.6143 H 0 0 0 0 0 0 3.8493 1.5763 1.1451 H 0 0 0 0 0 0 4.1118 0.0378 0.3388 H 0 0 0 0 0 0 2.8772 -2.0778 0.3550 H 0 0 0 0 0 0 -1.2169 -3.4415 0.3413 H 0 0 0 0 0 0 -1.9946 -1.0959 0.2330 H 0 0 0 0 0 0 -0.0449 -4.7939 -0.8807 H 0 0 0 0 0 0 -0.4798 -6.6686 -2.1977 H 0 0 0 0 0 0 -0.3008 -9.1227 -2.5299 H 0 0 0 0 0 0 2.3783 -9.4083 0.8217 H 0 0 0 0 0 0 2.2102 -6.9758 1.1968 H 0 0 0 0 0 0 0.6924 -12.6951 0.5576 H 0 0 0 0 0 0 -1.0252 -13.2480 2.0579 H 0 0 0 0 0 0 -3.2912 -9.3354 0.3643 H 0 0 0 0 0 0 -4.6283 -11.3614 4.0273 H 0 0 0 0 0 0 -5.3927 -12.3570 2.7702 H 0 0 0 0 0 0 -5.0085 -13.0523 4.3424 H 0 0 0 0 0 0 -1.3624 2.6031 -0.6484 H 0 0 0 0 0 0 -2.2102 1.1482 -0.1994 H 0 0 0 0 0 0 -1.6107 0.5765 2.5612 H 0 0 0 0 0 0 -2.2339 1.5702 4.7461 H 0 0 0 0 0 0 -2.7800 3.9934 4.9064 H 0 0 0 0 0 0 -2.7026 5.4219 2.8702 H 0 0 0 0 0 0 -2.0814 4.4371 0.6809 H 0 0 0 0 0 0 0.8450 3.6659 1.0536 H 0 0 0 0 0 0 2.3437 3.4824 0.1542 H 0 0 0 0 0 0 0.8235 3.6459 -0.7132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 39 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 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 19 2 0 0 0 14 15 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 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 49 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 24 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 30 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 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 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC00689145 > -113.036 > 9.59528e-05 > 1 $$$$ ZINC00691750 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 4.9784 4.3076 -9.4138 C 0 0 0 0 0 0 4.4101 4.6848 -8.0525 C 0 0 0 0 0 0 3.4589 5.4586 -7.9948 O 0 0 0 0 0 0 5.0037 4.1096 -6.9925 N 0 0 0 0 0 0 4.7161 4.2587 -5.6078 C 0 0 0 0 0 0 5.2198 3.2738 -4.7333 C 0 0 0 0 0 0 4.9927 3.3604 -3.3469 C 0 0 0 0 0 0 4.2605 4.4419 -2.8032 C 0 0 0 0 0 0 3.7670 5.4358 -3.6807 C 0 0 0 0 0 0 3.9946 5.3487 -5.0670 C 0 0 0 0 0 0 4.0232 4.5293 -1.3932 N 0 0 0 0 0 0 4.2136 5.6361 -0.6558 C 0 0 0 0 0 0 4.6457 6.7195 -1.0476 O 0 0 0 0 0 0 3.8398 5.4103 0.8001 C 0 0 0 0 0 0 3.4374 3.9324 0.8290 C 0 0 2 0 0 0 4.1526 3.3583 1.4190 H 0 0 0 0 0 0 3.5755 3.5162 -0.6327 C 0 0 0 0 0 0 3.2980 2.3809 -1.0206 O 0 0 0 0 0 0 1.7642 3.6740 1.5004 S 0 0 0 0 0 0 1.6290 1.9115 1.3199 C 0 0 0 0 0 0 0.5723 1.4780 0.6413 N 0 0 0 0 0 0 0.5162 0.1399 0.4604 C 0 0 0 0 0 0 1.5143 -0.7030 1.0261 C 0 0 0 0 0 0 2.5336 -0.1524 1.7362 N 0 0 0 0 0 0 2.5953 1.1784 1.8862 N 0 0 0 0 0 0 1.5345 -2.1764 0.9253 C 0 0 0 0 0 0 0.4061 -2.9507 1.2760 C 0 0 0 0 0 0 0.4237 -4.3545 1.1629 C 0 0 0 0 0 0 1.5831 -5.0209 0.6978 C 0 0 0 0 0 0 2.7116 -4.2520 0.3566 C 0 0 0 0 0 0 2.6896 -2.8488 0.4700 C 0 0 0 0 0 0 1.6898 -6.3863 0.5528 O 0 0 0 0 0 0 0.5713 -7.1868 0.9056 C 0 0 0 0 0 0 -0.6187 -0.3326 -0.3584 C 0 0 0 0 0 0 -0.4168 -1.1870 -1.4646 C 0 0 0 0 0 0 -1.5016 -1.6471 -2.2367 C 0 0 0 0 0 0 -2.8238 -1.2525 -1.9193 C 0 0 0 0 0 0 -3.0266 -0.3920 -0.8238 C 0 0 0 0 0 0 -1.9389 0.0650 -0.0550 C 0 0 0 0 0 0 -3.9430 -1.6537 -2.6143 O 0 0 0 0 0 0 -3.7628 -2.4877 -3.7494 C 0 0 0 0 0 0 4.8630 3.2390 -9.5945 H 0 0 0 0 0 0 4.4531 4.8439 -10.2048 H 0 0 0 0 0 0 6.0355 4.5661 -9.4738 H 0 0 0 0 0 0 5.7274 3.4462 -7.2138 H 0 0 0 0 0 0 5.7798 2.4339 -5.1168 H 0 0 0 0 0 0 5.3843 2.5837 -2.7056 H 0 0 0 0 0 0 3.2106 6.2809 -3.3010 H 0 0 0 0 0 0 3.6105 6.1383 -5.6953 H 0 0 0 0 0 0 3.0239 6.0787 1.0762 H 0 0 0 0 0 0 4.6944 5.6155 1.4449 H 0 0 0 0 0 0 -0.4902 -2.4656 1.6346 H 0 0 0 0 0 0 -0.4672 -4.8968 1.4400 H 0 0 0 0 0 0 3.6051 -4.7466 0.0045 H 0 0 0 0 0 0 3.5699 -2.2816 0.2022 H 0 0 0 0 0 0 0.3131 -7.0690 1.9589 H 0 0 0 0 0 0 -0.2981 -6.9500 0.2908 H 0 0 0 0 0 0 0.8143 -8.2365 0.7417 H 0 0 0 0 0 0 0.5848 -1.4966 -1.7265 H 0 0 0 0 0 0 -1.2906 -2.3014 -3.0684 H 0 0 0 0 0 0 -4.0293 -0.0767 -0.5744 H 0 0 0 0 0 0 -2.1174 0.7304 0.7773 H 0 0 0 0 0 0 -3.1501 -2.0005 -4.5091 H 0 0 0 0 0 0 -3.3097 -3.4414 -3.4753 H 0 0 0 0 0 0 -4.7336 -2.7011 -4.1967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 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 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 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 22 23 1 0 0 0 22 34 1 0 0 0 23 24 2 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 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 61 1 0 0 0 39 62 1 0 0 0 40 41 1 0 0 0 41 63 1 0 0 0 41 64 1 0 0 0 41 65 1 0 0 0 M END > ZINC00691750 > 15_R_19_17_14_16 > 28.6885 > 6.81896e-05 > 1 > 15_R_19_17_14_16 $$$$ ZINC00691756 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -7.6559 9.1301 -0.1180 C 0 0 0 0 0 0 -6.2208 9.2965 -0.6054 C 0 0 0 0 0 0 -5.8805 10.3779 -1.0824 O 0 0 0 0 0 0 -5.3016 8.1290 -0.4765 C 0 0 0 0 0 0 -3.9682 8.2471 -0.9271 C 0 0 0 0 0 0 -3.0747 7.1639 -0.8209 C 0 0 0 0 0 0 -3.4950 5.9374 -0.2661 C 0 0 0 0 0 0 -4.8280 5.8174 0.1943 C 0 0 0 0 0 0 -5.7213 6.9016 0.0875 C 0 0 0 0 0 0 -2.5270 4.8990 -0.1883 N 0 0 0 0 0 0 -2.6681 3.5951 0.1104 C 0 0 0 0 0 0 -3.7350 3.0516 0.3836 O 0 0 0 0 0 0 -1.3988 2.7465 0.0949 C 0 0 0 0 0 0 0.1259 3.6546 -0.3351 S 0 0 0 0 0 0 1.3583 2.3798 -0.2050 C 0 0 0 0 0 0 0.9437 1.1460 0.0719 N 0 0 0 0 0 0 1.9147 0.2084 0.1543 C 0 0 0 0 0 0 3.2776 0.5740 -0.0287 C 0 0 0 0 0 0 3.5908 1.8649 -0.3115 N 0 0 0 0 0 0 2.6163 2.7815 -0.4047 N 0 0 0 0 0 0 4.4260 -0.3487 0.0819 C 0 0 0 0 0 0 4.5932 -1.1770 1.2142 C 0 0 0 0 0 0 5.6798 -2.0681 1.3098 C 0 0 0 0 0 0 6.6353 -2.1462 0.2681 C 0 0 0 0 0 0 6.4765 -1.3146 -0.8563 C 0 0 0 0 0 0 5.3884 -0.4258 -0.9485 C 0 0 0 0 0 0 7.7253 -2.9879 0.2740 O 0 0 0 0 0 0 7.9248 -3.8176 1.4090 C 0 0 0 0 0 0 1.4348 -1.1638 0.4204 C 0 0 0 0 0 0 1.8586 -2.2559 -0.3692 C 0 0 0 0 0 0 1.4077 -3.5641 -0.1054 C 0 0 0 0 0 0 0.5080 -3.8097 0.9598 C 0 0 0 0 0 0 0.0749 -2.7220 1.7412 C 0 0 0 0 0 0 0.5297 -1.4162 1.4745 C 0 0 0 0 0 0 0.0171 -5.0526 1.2923 O 0 0 0 0 0 0 0.4197 -6.1644 0.5059 C 0 0 0 0 0 0 -7.6707 8.9008 0.9470 H 0 0 0 0 0 0 -8.2150 10.0516 -0.2791 H 0 0 0 0 0 0 -8.1513 8.3278 -0.6638 H 0 0 0 0 0 0 -3.6236 9.1766 -1.3597 H 0 0 0 0 0 0 -2.0616 7.2872 -1.1757 H 0 0 0 0 0 0 -5.1933 4.9049 0.6401 H 0 0 0 0 0 0 -6.7296 6.7665 0.4493 H 0 0 0 0 0 0 -1.5784 5.1579 -0.4196 H 0 0 0 0 0 0 -1.5432 1.9314 -0.6149 H 0 0 0 0 0 0 -1.2813 2.2962 1.0810 H 0 0 0 0 0 0 3.8788 -1.1348 2.0237 H 0 0 0 0 0 0 5.7570 -2.6810 2.1946 H 0 0 0 0 0 0 7.2010 -1.3588 -1.6565 H 0 0 0 0 0 0 5.2925 0.2038 -1.8217 H 0 0 0 0 0 0 8.0584 -3.2269 2.3163 H 0 0 0 0 0 0 7.0940 -4.5108 1.5470 H 0 0 0 0 0 0 8.8281 -4.4107 1.2666 H 0 0 0 0 0 0 2.5431 -2.0924 -1.1890 H 0 0 0 0 0 0 1.7677 -4.3620 -0.7366 H 0 0 0 0 0 0 -0.6166 -2.8934 2.5534 H 0 0 0 0 0 0 0.1796 -0.5971 2.0859 H 0 0 0 0 0 0 0.1168 -6.0470 -0.5354 H 0 0 0 0 0 0 1.4987 -6.3171 0.5544 H 0 0 0 0 0 0 -0.0578 -7.0667 0.8878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 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 14 1 0 0 0 13 45 1 0 0 0 13 46 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 17 18 1 0 0 0 17 29 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 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 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC00691756 > 15.8729 > 6.15656e-05 > 1 $$$$ ZINC00692012 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 8.0911 -1.8347 -0.4729 C 0 0 0 0 0 0 6.6297 -1.5641 -0.0907 C 0 0 0 0 0 0 6.2568 -0.0719 -0.1817 C 0 0 0 0 0 0 4.8154 0.2224 0.2486 C 0 0 0 0 0 0 3.9710 -0.6705 0.2206 O 0 0 0 0 0 0 4.5674 1.4908 0.6177 N 0 0 0 0 0 0 3.3521 2.0696 1.0734 C 0 0 0 0 0 0 2.3009 1.3238 1.6575 C 0 0 0 0 0 0 1.1406 1.9734 2.1182 C 0 0 0 0 0 0 1.0162 3.3705 1.9996 C 0 0 0 0 0 0 2.0550 4.1280 1.4106 C 0 0 0 0 0 0 3.2238 3.4704 0.9698 C 0 0 0 0 0 0 1.9539 5.6200 1.2856 C 0 0 0 0 0 0 2.9624 6.3211 1.3475 O 0 0 0 0 0 0 0.7211 6.0762 1.0079 N 0 0 0 0 0 0 0.2825 7.4173 0.8479 C 0 0 0 0 0 0 -0.9074 7.6316 0.1170 C 0 0 0 0 0 0 -1.4066 8.9365 -0.0664 C 0 0 0 0 0 0 -0.7195 10.0315 0.4909 C 0 0 0 0 0 0 0.4546 9.8307 1.2398 C 0 0 0 0 0 0 0.9553 8.5261 1.4199 C 0 0 0 0 0 0 -1.3452 11.6939 0.2480 S 0 0 0 0 0 0 -2.7603 11.6053 -0.1404 O 0 0 0 0 0 0 -0.9273 12.5198 1.3900 O 0 0 0 0 0 0 -0.4604 12.2361 -1.1346 N 0 0 1 0 0 0 0.9574 12.5781 -0.9415 C 0 0 0 0 0 0 -0.7848 11.6189 -2.4306 C 0 0 0 0 0 0 -0.4661 12.5003 -3.6267 C 0 0 0 0 0 0 -0.9702 13.8167 -3.6841 C 0 0 0 0 0 0 -0.6797 14.6395 -4.7896 C 0 0 0 0 0 0 0.1146 14.1478 -5.8434 C 0 0 0 0 0 0 0.6181 12.8334 -5.7911 C 0 0 0 0 0 0 0.3281 12.0102 -4.6851 C 0 0 0 0 0 0 8.2968 -1.5213 -1.4968 H 0 0 0 0 0 0 8.7786 -1.3043 0.1866 H 0 0 0 0 0 0 8.3192 -2.8987 -0.4012 H 0 0 0 0 0 0 6.4474 -1.9268 0.9222 H 0 0 0 0 0 0 5.9757 -2.1462 -0.7424 H 0 0 0 0 0 0 6.3841 0.2787 -1.2062 H 0 0 0 0 0 0 6.9381 0.5086 0.4413 H 0 0 0 0 0 0 5.3393 2.1290 0.5129 H 0 0 0 0 0 0 2.3711 0.2525 1.7773 H 0 0 0 0 0 0 0.3498 1.3943 2.5730 H 0 0 0 0 0 0 0.1261 3.8499 2.3813 H 0 0 0 0 0 0 4.0228 4.0586 0.5399 H 0 0 0 0 0 0 0.0375 5.3545 0.8465 H 0 0 0 0 0 0 -1.4455 6.8001 -0.3155 H 0 0 0 0 0 0 -2.3148 9.1051 -0.6272 H 0 0 0 0 0 0 0.9617 10.6797 1.6753 H 0 0 0 0 0 0 1.8524 8.3979 2.0085 H 0 0 0 0 0 0 1.5615 11.6756 -0.8496 H 0 0 0 0 0 0 1.3368 13.1695 -1.7751 H 0 0 0 0 0 0 1.0844 13.1734 -0.0366 H 0 0 0 0 0 0 -0.2717 10.6601 -2.5117 H 0 0 0 0 0 0 -1.8528 11.4006 -2.4723 H 0 0 0 0 0 0 -1.5771 14.1956 -2.8732 H 0 0 0 0 0 0 -1.0666 15.6476 -4.8274 H 0 0 0 0 0 0 0.3370 14.7791 -6.6915 H 0 0 0 0 0 0 1.2268 12.4572 -6.6005 H 0 0 0 0 0 0 0.7196 11.0039 -4.6550 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 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 22 1 0 0 0 20 21 1 0 0 0 20 49 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 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC00692012 > -3.9873 > 6.78549e-05 > 1 > 25_S_22_27_26 $$$$ ZINC00692107 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -5.6503 -6.7175 -2.6326 C 0 0 0 0 0 0 -4.6212 -5.6604 -3.0665 C 0 0 0 0 0 0 -4.2915 -5.7896 -4.5630 C 0 0 0 0 0 0 -5.1364 -4.2498 -2.7499 C 0 0 0 0 0 0 -6.1679 -3.8492 -3.2849 O 0 0 0 0 0 0 -4.3893 -3.5209 -1.9040 N 0 0 0 0 0 0 -4.6317 -2.2064 -1.4254 C 0 0 0 0 0 0 -3.5171 -1.4268 -1.0519 C 0 0 0 0 0 0 -3.6954 -0.1254 -0.5462 C 0 0 0 0 0 0 -4.9914 0.4059 -0.4046 C 0 0 0 0 0 0 -6.1187 -0.3656 -0.7695 C 0 0 0 0 0 0 -5.9325 -1.6747 -1.2620 C 0 0 0 0 0 0 -7.5092 0.1696 -0.5997 C 0 0 0 0 0 0 -8.4131 -0.5548 -0.1888 O 0 0 0 0 0 0 -7.6569 1.4547 -0.9634 N 0 0 0 0 0 0 -8.8214 2.2662 -0.9181 C 0 0 0 0 0 0 -8.6388 3.6656 -0.8535 C 0 0 0 0 0 0 -9.7515 4.5295 -0.8182 C 0 0 0 0 0 0 -11.0528 3.9939 -0.8598 C 0 0 0 0 0 0 -11.2491 2.6036 -0.9499 C 0 0 0 0 0 0 -10.1363 1.7401 -0.9798 C 0 0 0 0 0 0 -12.4703 5.0899 -0.7984 S 0 0 0 0 0 0 -12.0205 6.4505 -1.1269 O 0 0 0 0 0 0 -13.5765 4.4633 -1.5362 O 0 0 0 0 0 0 -12.8918 5.0745 0.8783 N 0 0 1 0 0 0 -13.5522 3.8684 1.4017 C 0 0 0 0 0 0 -11.9697 5.7384 1.8131 C 0 0 0 0 0 0 -12.6354 6.2245 3.0896 C 0 0 0 0 0 0 -13.7733 7.0551 3.0165 C 0 0 0 0 0 0 -14.3959 7.5100 4.1950 C 0 0 0 0 0 0 -13.8812 7.1373 5.4518 C 0 0 0 0 0 0 -12.7442 6.3097 5.5293 C 0 0 0 0 0 0 -12.1214 5.8541 4.3505 C 0 0 0 0 0 0 -5.2736 -7.7268 -2.7980 H 0 0 0 0 0 0 -5.8913 -6.6241 -1.5729 H 0 0 0 0 0 0 -6.5826 -6.6154 -3.1906 H 0 0 0 0 0 0 -3.7039 -5.8343 -2.5027 H 0 0 0 0 0 0 -3.5663 -5.0375 -4.8759 H 0 0 0 0 0 0 -3.8713 -6.7690 -4.7913 H 0 0 0 0 0 0 -5.1840 -5.6601 -5.1776 H 0 0 0 0 0 0 -3.5197 -3.9414 -1.6217 H 0 0 0 0 0 0 -2.5152 -1.8179 -1.1542 H 0 0 0 0 0 0 -2.8353 0.4629 -0.2601 H 0 0 0 0 0 0 -5.1111 1.3981 0.0063 H 0 0 0 0 0 0 -6.8057 -2.2631 -1.5100 H 0 0 0 0 0 0 -6.8065 1.9005 -1.2658 H 0 0 0 0 0 0 -7.6457 4.0903 -0.8231 H 0 0 0 0 0 0 -9.6159 5.6001 -0.7642 H 0 0 0 0 0 0 -12.2534 2.2082 -0.9999 H 0 0 0 0 0 0 -10.3145 0.6774 -1.0622 H 0 0 0 0 0 0 -12.8318 3.0609 1.5315 H 0 0 0 0 0 0 -14.0311 4.0670 2.3607 H 0 0 0 0 0 0 -14.3291 3.5321 0.7142 H 0 0 0 0 0 0 -11.1427 5.0655 2.0425 H 0 0 0 0 0 0 -11.5299 6.6125 1.3309 H 0 0 0 0 0 0 -14.1709 7.3377 2.0514 H 0 0 0 0 0 0 -15.2686 8.1439 4.1331 H 0 0 0 0 0 0 -14.3592 7.4863 6.3557 H 0 0 0 0 0 0 -12.3503 6.0244 6.4940 H 0 0 0 0 0 0 -11.2505 5.2190 4.4213 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 22 1 0 0 0 20 21 1 0 0 0 20 49 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 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC00692107 > -6.23036 > 4.79548e-05 > 1 > 25_S_22_27_26 $$$$ ZINC00694048 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.2596 -18.7145 -2.1576 C 0 0 0 0 0 0 0.2863 -17.3036 -2.0831 C 0 0 0 0 0 0 -0.3902 -16.3230 -1.3302 C 0 0 0 0 0 0 0.1172 -15.0110 -1.2604 C 0 0 0 0 0 0 1.3115 -14.6672 -1.9300 C 0 0 0 0 0 0 1.9782 -15.6520 -2.6973 C 0 0 0 0 0 0 1.4705 -16.9643 -2.7680 C 0 0 0 0 0 0 1.8295 -13.2598 -1.8507 C 0 0 0 0 0 0 1.0521 -12.3094 -1.7832 O 0 0 0 0 0 0 3.1687 -13.1594 -1.8094 N 0 0 0 0 0 0 3.9680 -11.9873 -1.7515 C 0 0 0 0 0 0 5.2716 -12.0541 -2.2883 C 0 0 0 0 0 0 6.1182 -10.9295 -2.2484 C 0 0 0 0 0 0 5.6708 -9.7308 -1.6615 C 0 0 0 0 0 0 4.3764 -9.6572 -1.1060 C 0 0 0 0 0 0 3.5320 -10.7853 -1.1445 C 0 0 0 0 0 0 3.9078 -8.4252 -0.4843 C 0 0 0 0 0 0 3.5079 -8.3783 0.7899 N 0 0 0 0 0 0 3.1582 -7.0701 1.0298 N 0 0 0 0 0 0 3.3657 -6.4301 -0.1205 C 0 0 0 0 0 0 3.8272 -7.2270 -1.1032 N 0 0 0 0 0 0 4.1476 -6.8781 -2.4778 C 0 0 0 0 0 0 3.0792 -4.7077 -0.3757 S 0 0 0 0 0 0 2.6405 -4.2300 1.3340 C 0 0 0 0 0 0 2.3397 -2.7435 1.5301 C 0 0 0 0 0 0 2.1639 -2.3200 2.6691 O 0 0 0 0 0 0 2.2742 -1.9926 0.4162 N 0 0 0 0 0 0 2.0112 -0.6048 0.2549 C 0 0 0 0 0 0 2.0132 0.3311 1.3158 C 0 0 0 0 0 0 1.7547 1.6916 1.0624 C 0 0 0 0 0 0 1.4943 2.1501 -0.2429 C 0 0 0 0 0 0 1.4999 1.2142 -1.3055 C 0 0 0 0 0 0 1.7589 -0.1473 -1.0551 C 0 0 0 0 0 0 1.2519 3.4974 -0.3951 O 0 0 0 0 0 0 0.9695 3.9850 -1.6983 C 0 0 0 0 0 0 0.0131 -19.1899 -3.1002 H 0 0 0 0 0 0 0.1392 -19.3158 -1.3404 H 0 0 0 0 0 0 -1.3477 -18.7145 -2.0849 H 0 0 0 0 0 0 -1.3024 -16.5695 -0.8057 H 0 0 0 0 0 0 -0.4119 -14.2618 -0.6873 H 0 0 0 0 0 0 2.8738 -15.4099 -3.2503 H 0 0 0 0 0 0 1.9894 -17.7079 -3.3560 H 0 0 0 0 0 0 3.6558 -14.0361 -1.8921 H 0 0 0 0 0 0 5.6321 -12.9656 -2.7429 H 0 0 0 0 0 0 7.1134 -10.9880 -2.6652 H 0 0 0 0 0 0 6.3246 -8.8713 -1.6240 H 0 0 0 0 0 0 2.5525 -10.7083 -0.6936 H 0 0 0 0 0 0 5.1390 -6.4272 -2.5188 H 0 0 0 0 0 0 4.1281 -7.7645 -3.1120 H 0 0 0 0 0 0 3.4154 -6.1688 -2.8642 H 0 0 0 0 0 0 3.4580 -4.5023 2.0027 H 0 0 0 0 0 0 1.7655 -4.7971 1.6539 H 0 0 0 0 0 0 2.4137 -2.5233 -0.4312 H 0 0 0 0 0 0 2.2156 0.0366 2.3341 H 0 0 0 0 0 0 1.7574 2.3947 1.8823 H 0 0 0 0 0 0 1.3085 1.5155 -2.3235 H 0 0 0 0 0 0 1.7565 -0.8390 -1.8845 H 0 0 0 0 0 0 1.8078 3.8192 -2.3761 H 0 0 0 0 0 0 0.0721 3.5223 -2.1112 H 0 0 0 0 0 0 0.7931 5.0595 -1.6496 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 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 17 1 0 0 0 16 47 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 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00694048 > 2.51055 > 0.000120869 > 1 $$$$ ZINC00694052 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 10.1709 -12.9373 -3.7564 C 0 0 0 0 0 0 10.6387 -12.5865 -2.3510 C 0 0 0 0 0 0 12.0087 -12.3042 -2.1567 C 0 0 0 0 0 0 12.4999 -11.9702 -0.8819 C 0 0 0 0 0 0 11.6239 -11.9205 0.2156 C 0 0 0 0 0 0 10.2569 -12.2008 0.0342 C 0 0 0 0 0 0 9.7443 -12.5282 -1.2444 C 0 0 0 0 0 0 8.2746 -12.8278 -1.3833 C 0 0 0 0 0 0 7.8728 -13.7818 -2.0471 O 0 0 0 0 0 0 7.4808 -11.9295 -0.7772 N 0 0 0 0 0 0 6.0632 -11.9052 -0.6877 C 0 0 0 0 0 0 5.2605 -13.0669 -0.7874 C 0 0 0 0 0 0 3.8616 -12.9771 -0.6557 C 0 0 0 0 0 0 3.2524 -11.7298 -0.4233 C 0 0 0 0 0 0 4.0412 -10.5658 -0.3229 C 0 0 0 0 0 0 5.4444 -10.6607 -0.4436 C 0 0 0 0 0 0 3.4028 -9.2748 -0.0901 C 0 0 0 0 0 0 2.5446 -9.0799 0.9155 N 0 0 0 0 0 0 2.1618 -7.7617 0.8391 N 0 0 0 0 0 0 2.8096 -7.2635 -0.2132 C 0 0 0 0 0 0 3.5914 -8.1648 -0.8387 N 0 0 0 0 0 0 4.4155 -7.9798 -2.0229 C 0 0 0 0 0 0 2.6869 -5.5922 -0.7668 S 0 0 0 0 0 0 1.5304 -4.9508 0.4965 C 0 0 0 0 0 0 1.1709 -3.4713 0.3514 C 0 0 0 0 0 0 0.3818 -2.9732 1.1494 O 0 0 0 0 0 0 1.7482 -2.8091 -0.6669 N 0 0 0 0 0 0 1.6226 -1.4512 -1.0682 C 0 0 0 0 0 0 1.0578 -0.4364 -0.2604 C 0 0 0 0 0 0 0.9864 0.8882 -0.7318 C 0 0 0 0 0 0 1.4760 1.2324 -2.0060 C 0 0 0 0 0 0 2.0490 0.2180 -2.8107 C 0 0 0 0 0 0 2.1224 -1.1079 -2.3416 C 0 0 0 0 0 0 1.3634 2.5526 -2.3826 O 0 0 0 0 0 0 1.8345 2.9256 -3.6690 C 0 0 0 0 0 0 9.3107 -12.3329 -4.0454 H 0 0 0 0 0 0 10.9553 -12.7680 -4.4943 H 0 0 0 0 0 0 9.8862 -13.9889 -3.8089 H 0 0 0 0 0 0 12.6965 -12.3458 -2.9893 H 0 0 0 0 0 0 13.5511 -11.7605 -0.7459 H 0 0 0 0 0 0 12.0028 -11.6772 1.1979 H 0 0 0 0 0 0 9.6041 -12.1807 0.8954 H 0 0 0 0 0 0 7.9758 -11.1480 -0.3796 H 0 0 0 0 0 0 5.6994 -14.0406 -0.9523 H 0 0 0 0 0 0 3.2564 -13.8693 -0.7285 H 0 0 0 0 0 0 2.1783 -11.6634 -0.3177 H 0 0 0 0 0 0 6.0413 -9.7656 -0.3482 H 0 0 0 0 0 0 5.3748 -7.5481 -1.7378 H 0 0 0 0 0 0 4.5824 -8.9329 -2.5250 H 0 0 0 0 0 0 3.9181 -7.3116 -2.7262 H 0 0 0 0 0 0 1.9622 -5.0979 1.4871 H 0 0 0 0 0 0 0.6058 -5.5284 0.4635 H 0 0 0 0 0 0 2.3315 -3.3954 -1.2457 H 0 0 0 0 0 0 0.6767 -0.6430 0.7280 H 0 0 0 0 0 0 0.5504 1.6525 -0.1053 H 0 0 0 0 0 0 2.4405 0.4312 -3.7931 H 0 0 0 0 0 0 2.5642 -1.8614 -2.9767 H 0 0 0 0 0 0 1.6672 3.9923 -3.8176 H 0 0 0 0 0 0 2.9051 2.7429 -3.7698 H 0 0 0 0 0 0 1.3002 2.3953 -4.4585 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 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 43 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 17 1 0 0 0 16 47 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 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00694052 > 9.2462 > 9.44739e-05 > 1 $$$$ ZINC00695244 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -5.3374 -9.0793 5.0984 C 0 0 0 0 0 0 -4.5940 -7.9223 4.4635 C 0 0 0 0 0 0 -3.5225 -7.3094 5.1433 C 0 0 0 0 0 0 -2.8331 -6.2327 4.5530 C 0 0 0 0 0 0 -3.2073 -5.7572 3.2799 C 0 0 0 0 0 0 -4.2830 -6.3720 2.6012 C 0 0 0 0 0 0 -4.9728 -7.4487 3.1914 C 0 0 0 0 0 0 -2.5276 -4.7249 2.7497 N 0 0 0 0 0 0 -2.6606 -4.1604 1.4162 C 0 0 0 0 0 0 -1.9268 -2.8637 1.2910 C 0 0 0 0 0 0 -0.6041 -2.7627 1.1292 N 0 0 0 0 0 0 -0.3283 -1.4000 1.0981 N 0 0 0 0 0 0 -1.5023 -0.7783 1.2543 C 0 0 0 0 0 0 -2.5080 -1.6574 1.3797 N 0 0 0 0 0 0 -3.8793 -1.3783 1.5726 C 0 0 0 0 0 0 -4.5248 -1.7889 2.7591 C 0 0 0 0 0 0 -5.8951 -1.5230 2.9453 C 0 0 0 0 0 0 -6.6237 -0.8450 1.9486 C 0 0 0 0 0 0 -5.9825 -0.4346 0.7634 C 0 0 0 0 0 0 -4.6129 -0.7025 0.5735 C 0 0 0 0 0 0 -1.7113 0.9703 1.3184 S 0 0 0 0 0 0 -0.6698 1.4380 -0.1126 C 0 0 1 0 0 0 0.2701 0.8900 -0.0406 H 0 0 0 0 0 0 -1.3588 1.0471 -1.4346 C 0 0 0 0 0 0 -0.2608 2.9209 -0.1060 C 0 0 0 0 0 0 0.1522 3.4513 -1.1367 O 0 0 0 0 0 0 -0.3716 3.5749 1.0603 N 0 0 0 0 0 0 -0.0496 4.8784 1.2503 N 0 0 0 0 0 0 -0.2316 5.3594 2.4276 C 0 0 0 0 0 0 0.0674 6.7280 2.7695 C 0 0 0 0 0 0 -0.0599 7.4010 3.9534 C 0 0 0 0 0 0 0.3861 8.7305 3.7103 C 0 0 0 0 0 0 0.7545 8.7757 2.3948 C 0 0 0 0 0 0 0.5646 7.5610 1.8105 O 0 0 0 0 0 0 1.2993 9.8440 1.5110 C 0 0 0 0 0 0 -6.1737 -8.7090 5.6916 H 0 0 0 0 0 0 -5.7280 -9.7560 4.3378 H 0 0 0 0 0 0 -4.6798 -9.6534 5.7518 H 0 0 0 0 0 0 -3.2235 -7.6610 6.1199 H 0 0 0 0 0 0 -2.0147 -5.7773 5.0909 H 0 0 0 0 0 0 -4.5954 -6.0335 1.6255 H 0 0 0 0 0 0 -5.7938 -7.9085 2.6609 H 0 0 0 0 0 0 -1.6872 -4.4266 3.2281 H 0 0 0 0 0 0 -3.7102 -4.0128 1.1620 H 0 0 0 0 0 0 -2.2518 -4.8618 0.6876 H 0 0 0 0 0 0 -3.9738 -2.3149 3.5264 H 0 0 0 0 0 0 -6.3868 -1.8412 3.8534 H 0 0 0 0 0 0 -7.6751 -0.6400 2.0932 H 0 0 0 0 0 0 -6.5415 0.0861 -0.0007 H 0 0 0 0 0 0 -4.1286 -0.3846 -0.3389 H 0 0 0 0 0 0 -1.5516 -0.0241 -1.4831 H 0 0 0 0 0 0 -0.7365 1.2968 -2.2953 H 0 0 0 0 0 0 -2.3089 1.5686 -1.5531 H 0 0 0 0 0 0 -0.7404 3.0714 1.8543 H 0 0 0 0 0 0 -0.6278 4.7385 3.2324 H 0 0 0 0 0 0 -0.4283 6.9882 4.8808 H 0 0 0 0 0 0 0.4324 9.5521 4.4103 H 0 0 0 0 0 0 0.6313 10.0245 0.6687 H 0 0 0 0 0 0 1.4195 10.7803 2.0557 H 0 0 0 0 0 0 2.2723 9.5553 1.1133 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 9 44 1 0 0 0 9 45 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 21 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 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 50 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 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00695244 > 22_S_21_25_24_23 > 14.716 > 0.0001061 > 1 > 22_S_21_25_24_23 $$$$ ZINC00695432 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 0.1065 0.2462 -0.0074 C 0 0 0 0 0 0 0.8119 0.4809 -1.2028 C 0 0 0 0 0 0 2.2198 0.4385 -1.2133 C 0 0 0 0 0 0 2.9326 0.1604 -0.0251 C 0 0 0 0 0 0 2.2200 -0.0737 1.1689 C 0 0 0 0 0 0 0.8122 -0.0311 1.1787 C 0 0 0 0 0 0 4.2760 0.1086 0.0032 N 0 0 0 0 0 0 5.2041 0.4377 -1.0670 C 0 0 0 0 0 0 6.5992 0.0142 -0.7358 C 0 0 0 0 0 0 7.4082 0.6798 0.0931 N 0 0 0 0 0 0 8.5806 -0.0651 0.1576 N 0 0 0 0 0 0 8.3899 -1.1346 -0.6243 C 0 0 0 0 0 0 7.1729 -1.1107 -1.1898 N 0 0 0 0 0 0 6.6045 -2.0710 -2.0557 C 0 0 0 0 0 0 5.4774 -2.8144 -1.6438 C 0 0 0 0 0 0 4.9015 -3.7619 -2.5119 C 0 0 0 0 0 0 5.4500 -3.9701 -3.7924 C 0 0 0 0 0 0 6.5738 -3.2287 -4.2066 C 0 0 0 0 0 0 7.1499 -2.2786 -3.3411 C 0 0 0 0 0 0 9.5579 -2.4333 -0.8786 S 0 0 0 0 0 0 10.9548 -1.7566 0.0864 C 0 0 0 0 0 0 12.2093 -2.6304 0.0958 C 0 0 0 0 0 0 13.2521 -2.1883 0.5740 O 0 0 0 0 0 0 12.1010 -3.8624 -0.4249 N 0 0 0 0 0 0 13.1121 -4.7613 -0.4896 N 0 0 0 0 0 0 12.8525 -5.8998 -1.0259 C 0 0 0 0 0 0 13.8690 -6.9554 -1.1528 C 0 0 0 0 0 0 15.2001 -6.7659 -0.6846 C 0 0 0 0 0 0 16.1688 -7.7879 -0.8121 C 0 0 0 0 0 0 15.7734 -8.9917 -1.4143 C 0 0 0 0 0 0 14.4862 -9.1832 -1.8704 C 0 0 0 0 0 0 13.5058 -8.1851 -1.7560 C 0 0 0 0 0 0 14.3733 -10.4255 -2.4050 O 0 0 0 0 0 0 15.6404 -11.0178 -2.2707 C 0 0 0 0 0 0 16.5095 -10.1070 -1.6479 O 0 0 0 0 0 0 -0.9737 0.2798 0.0002 H 0 0 0 0 0 0 0.2731 0.6951 -2.1142 H 0 0 0 0 0 0 2.7341 0.6238 -2.1437 H 0 0 0 0 0 0 2.7442 -0.2883 2.0887 H 0 0 0 0 0 0 0.2744 -0.2108 2.0981 H 0 0 0 0 0 0 4.7204 0.0433 0.9102 H 0 0 0 0 0 0 4.8932 -0.0256 -2.0035 H 0 0 0 0 0 0 5.1984 1.5167 -1.2277 H 0 0 0 0 0 0 5.0468 -2.6552 -0.6648 H 0 0 0 0 0 0 4.0370 -4.3274 -2.1946 H 0 0 0 0 0 0 5.0072 -4.6980 -4.4577 H 0 0 0 0 0 0 6.9937 -3.3881 -5.1894 H 0 0 0 0 0 0 8.0112 -1.7123 -3.6661 H 0 0 0 0 0 0 11.2242 -0.7776 -0.3114 H 0 0 0 0 0 0 10.6408 -1.6059 1.1197 H 0 0 0 0 0 0 11.2091 -4.1444 -0.8061 H 0 0 0 0 0 0 11.8515 -6.1112 -1.4062 H 0 0 0 0 0 0 15.4860 -5.8306 -0.2230 H 0 0 0 0 0 0 17.1797 -7.6490 -0.4586 H 0 0 0 0 0 0 12.5058 -8.3638 -2.1222 H 0 0 0 0 0 0 15.5607 -11.9204 -1.6637 H 0 0 0 0 0 0 16.0293 -11.2790 -3.2557 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 7 1 0 0 0 5 6 1 0 0 0 5 39 1 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 8 42 1 0 0 0 8 43 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 20 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 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 48 1 0 0 0 20 21 1 0 0 0 21 22 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 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC00695432 > 24.7618 > 0.000129496 > 1 $$$$ ZINC00695436 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.5379 -1.5146 4.2817 C 0 0 0 0 0 0 -0.4024 -0.2029 3.7574 O 0 0 0 0 0 0 0.1238 -0.0565 2.4913 C 0 0 0 0 0 0 0.7302 -1.1150 1.7719 C 0 0 0 0 0 0 1.2408 -0.8978 0.4802 C 0 0 0 0 0 0 1.1363 0.3722 -0.1263 C 0 0 0 0 0 0 0.5597 1.4335 0.5998 C 0 0 0 0 0 0 0.0495 1.2292 1.9069 C 0 0 0 0 0 0 -0.5385 2.2243 2.6605 O 0 0 0 0 0 0 -0.6384 3.5280 2.1079 C 0 0 0 0 0 0 1.6308 0.6223 -1.4960 C 0 0 0 0 0 0 1.4047 -0.1158 -2.5298 N 0 0 0 0 0 0 0.5587 -1.1714 -2.4206 N 0 0 0 0 0 0 0.3508 -2.1078 -3.3572 C 0 0 0 0 0 0 0.8507 -2.0711 -4.4793 O 0 0 0 0 0 0 -0.5594 -3.2716 -2.9632 C 0 0 0 0 0 0 -0.7620 -3.4706 -1.1578 S 0 0 0 0 0 0 -1.6152 -5.0112 -1.1360 C 0 0 0 0 0 0 -2.2520 -5.5558 -2.1788 N 0 0 0 0 0 0 -2.8063 -6.7446 -1.7161 N 0 0 0 0 0 0 -2.4525 -6.8366 -0.4308 C 0 0 0 0 0 0 -1.7224 -5.7800 -0.0414 N 0 0 0 0 0 0 -1.1946 -5.5272 1.2455 C 0 0 0 0 0 0 0.2027 -5.4670 1.4404 C 0 0 0 0 0 0 0.7276 -5.2286 2.7255 C 0 0 0 0 0 0 -0.1409 -5.0566 3.8208 C 0 0 0 0 0 0 -1.5352 -5.1171 3.6302 C 0 0 0 0 0 0 -2.0621 -5.3492 2.3449 C 0 0 0 0 0 0 -2.8646 -7.9515 0.4760 C 0 0 0 0 0 0 -4.2245 -7.7744 0.9598 N 0 0 0 0 0 0 -4.8477 -8.4561 1.9372 C 0 0 0 0 0 0 -4.1700 -9.4029 2.7380 C 0 0 0 0 0 0 -4.8575 -10.0941 3.7549 C 0 0 0 0 0 0 -6.2247 -9.8449 3.9792 C 0 0 0 0 0 0 -6.9040 -8.9028 3.1839 C 0 0 0 0 0 0 -6.2173 -8.2114 2.1669 C 0 0 0 0 0 0 0.4343 -1.9764 4.4579 H 0 0 0 0 0 0 -1.0579 -1.4679 5.2383 H 0 0 0 0 0 0 -1.1264 -2.1490 3.6175 H 0 0 0 0 0 0 0.8185 -2.1056 2.1909 H 0 0 0 0 0 0 1.7119 -1.7173 -0.0447 H 0 0 0 0 0 0 0.5015 2.4016 0.1267 H 0 0 0 0 0 0 -1.2458 3.5319 1.2019 H 0 0 0 0 0 0 -1.1209 4.1869 2.8297 H 0 0 0 0 0 0 0.3453 3.9451 1.8883 H 0 0 0 0 0 0 2.2312 1.5208 -1.6433 H 0 0 0 0 0 0 0.1073 -1.2902 -1.5236 H 0 0 0 0 0 0 -1.5355 -3.1282 -3.4272 H 0 0 0 0 0 0 -0.1384 -4.1875 -3.3796 H 0 0 0 0 0 0 0.8757 -5.6045 0.6058 H 0 0 0 0 0 0 1.7974 -5.1845 2.8719 H 0 0 0 0 0 0 0.2621 -4.8809 4.8084 H 0 0 0 0 0 0 -2.2033 -4.9887 4.4699 H 0 0 0 0 0 0 -3.1336 -5.4006 2.2083 H 0 0 0 0 0 0 -2.7998 -8.8899 -0.0766 H 0 0 0 0 0 0 -2.1644 -8.0228 1.3084 H 0 0 0 0 0 0 -4.8010 -7.2219 0.3379 H 0 0 0 0 0 0 -3.1229 -9.6156 2.5877 H 0 0 0 0 0 0 -4.3340 -10.8175 4.3627 H 0 0 0 0 0 0 -6.7518 -10.3763 4.7589 H 0 0 0 0 0 0 -7.9534 -8.7097 3.3524 H 0 0 0 0 0 0 -6.7553 -7.4919 1.5672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 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 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 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 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00695436 > 22.9018 > 9.9297e-05 > 1 $$$$ ZINC00695438 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 18.1321 -9.8772 -1.1728 C 0 0 0 0 0 0 16.7674 -10.0876 -1.5020 O 0 0 0 0 0 0 15.8876 -9.0337 -1.3666 C 0 0 0 0 0 0 16.2707 -7.7463 -0.9170 C 0 0 0 0 0 0 15.3200 -6.7162 -0.8025 C 0 0 0 0 0 0 13.9688 -6.9513 -1.1345 C 0 0 0 0 0 0 13.5857 -8.2328 -1.5822 C 0 0 0 0 0 0 14.5357 -9.2785 -1.7013 C 0 0 0 0 0 0 14.2202 -10.5508 -2.1332 O 0 0 0 0 0 0 12.8734 -10.8409 -2.4736 C 0 0 0 0 0 0 12.9525 -5.8927 -1.0249 C 0 0 0 0 0 0 13.2410 -4.7072 -0.6217 N 0 0 0 0 0 0 12.2286 -3.8098 -0.5593 N 0 0 0 0 0 0 12.3655 -2.5336 -0.1679 C 0 0 0 0 0 0 13.4389 -2.0451 0.1796 O 0 0 0 0 0 0 11.1047 -1.6691 -0.1561 C 0 0 0 0 0 0 9.6493 -2.4284 -0.9594 S 0 0 0 0 0 0 8.4911 -1.1160 -0.7320 C 0 0 0 0 0 0 8.7215 0.0074 -0.0418 N 0 0 0 0 0 0 7.5432 0.7441 -0.0905 N 0 0 0 0 0 0 6.6900 0.0185 -0.8186 C 0 0 0 0 0 0 7.2425 -1.1351 -1.2241 N 0 0 0 0 0 0 6.6297 -2.1562 -1.9837 C 0 0 0 0 0 0 5.5324 -2.8690 -1.4539 C 0 0 0 0 0 0 4.9115 -3.8772 -2.2163 C 0 0 0 0 0 0 5.3853 -4.1768 -3.5085 C 0 0 0 0 0 0 6.4792 -3.4662 -4.0401 C 0 0 0 0 0 0 7.1001 -2.4556 -3.2805 C 0 0 0 0 0 0 5.2761 0.4160 -1.0986 C 0 0 0 0 0 0 4.4125 0.1631 0.0438 N 0 0 0 0 0 0 3.0693 0.2109 0.0887 C 0 0 0 0 0 0 2.4272 0.0629 1.3353 C 0 0 0 0 0 0 1.0220 0.1041 1.4226 C 0 0 0 0 0 0 0.2483 0.2938 0.2619 C 0 0 0 0 0 0 0.8832 0.4423 -0.9858 C 0 0 0 0 0 0 2.2885 0.4012 -1.0737 C 0 0 0 0 0 0 18.5814 -9.1104 -1.8051 H 0 0 0 0 0 0 18.2515 -9.5999 -0.1246 H 0 0 0 0 0 0 18.6862 -10.8019 -1.3334 H 0 0 0 0 0 0 17.2915 -7.5195 -0.6520 H 0 0 0 0 0 0 15.6377 -5.7419 -0.4569 H 0 0 0 0 0 0 12.5499 -8.3988 -1.8326 H 0 0 0 0 0 0 12.5292 -10.2214 -3.3027 H 0 0 0 0 0 0 12.8002 -11.8817 -2.7886 H 0 0 0 0 0 0 12.2085 -10.7083 -1.6192 H 0 0 0 0 0 0 11.9263 -6.1429 -1.2998 H 0 0 0 0 0 0 11.3118 -4.1289 -0.8388 H 0 0 0 0 0 0 11.3343 -0.7242 -0.6500 H 0 0 0 0 0 0 10.8647 -1.4364 0.8818 H 0 0 0 0 0 0 5.1588 -2.6398 -0.4654 H 0 0 0 0 0 0 4.0697 -4.4187 -1.8091 H 0 0 0 0 0 0 4.9078 -4.9508 -4.0927 H 0 0 0 0 0 0 6.8415 -3.6954 -5.0320 H 0 0 0 0 0 0 7.9378 -1.9133 -3.6956 H 0 0 0 0 0 0 4.9146 -0.1132 -1.9803 H 0 0 0 0 0 0 5.2558 1.4807 -1.3350 H 0 0 0 0 0 0 4.9078 0.1652 0.9264 H 0 0 0 0 0 0 3.0040 -0.0838 2.2368 H 0 0 0 0 0 0 0.5384 -0.0093 2.3818 H 0 0 0 0 0 0 -0.8299 0.3264 0.3288 H 0 0 0 0 0 0 0.2922 0.5892 -1.8779 H 0 0 0 0 0 0 2.7478 0.5194 -2.0430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 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 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 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 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00695438 > 20.3738 > 8.15432e-05 > 1 $$$$ ZINC00695508 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.1241 -4.4131 5.3694 C 0 0 0 0 0 0 -0.3783 -3.2632 4.5204 C 0 0 0 0 0 0 -1.7626 -3.0433 4.3729 C 0 0 0 0 0 0 -2.2237 -1.9702 3.5872 C 0 0 0 0 0 0 -1.3059 -1.1145 2.9481 C 0 0 0 0 0 0 0.0830 -1.3272 3.0928 C 0 0 0 0 0 0 0.5392 -2.4035 3.8814 C 0 0 0 0 0 0 0.9901 -0.5355 2.4946 N 0 0 0 0 0 0 0.7543 0.6576 1.6970 C 0 0 0 0 0 0 1.9827 1.0688 0.9514 C 0 0 0 0 0 0 2.9780 1.7813 1.4864 N 0 0 0 0 0 0 3.9375 1.9025 0.4879 N 0 0 0 0 0 0 3.4580 1.2412 -0.5700 C 0 0 0 0 0 0 2.2481 0.7196 -0.3180 N 0 0 0 0 0 0 1.4372 -0.0473 -1.1853 C 0 0 0 0 0 0 1.0747 -1.3669 -0.8379 C 0 0 0 0 0 0 0.2268 -2.1115 -1.6794 C 0 0 0 0 0 0 -0.2440 -1.5492 -2.8819 C 0 0 0 0 0 0 0.1330 -0.2417 -3.2427 C 0 0 0 0 0 0 0.9658 0.5114 -2.3930 C 0 0 0 0 0 0 4.3198 1.0551 -2.0953 S 0 0 0 0 0 0 5.8214 0.2923 -1.4043 C 0 0 0 0 0 0 5.5972 -1.1228 -0.8699 C 0 0 0 0 0 0 6.2029 -1.5062 0.1278 O 0 0 0 0 0 0 4.7461 -1.8967 -1.5610 N 0 0 0 0 0 0 4.5324 -3.2126 -1.3114 N 0 0 0 0 0 0 3.8359 -3.9346 -2.1223 C 0 0 0 0 0 0 3.2685 -3.5313 -3.4269 C 0 0 0 0 0 0 3.9470 -2.6775 -4.3286 C 0 0 0 0 0 0 3.3511 -2.3171 -5.5511 C 0 0 0 0 0 0 2.0849 -2.8247 -5.8877 C 0 0 0 0 0 0 1.4052 -3.7052 -5.0258 C 0 0 0 0 0 0 2.0114 -4.0597 -3.7955 C 0 0 0 0 0 0 0.1715 -4.1552 -5.4498 O 0 0 0 0 0 0 -0.5081 -5.1034 -4.6394 C 0 0 0 0 0 0 1.4962 -2.4798 -7.0640 O 0 0 0 0 0 0 0.3095 -4.0744 6.3890 H 0 0 0 0 0 0 -0.6052 -5.2230 5.4037 H 0 0 0 0 0 0 1.0541 -4.8159 4.9670 H 0 0 0 0 0 0 -2.4746 -3.6925 4.8624 H 0 0 0 0 0 0 -3.2845 -1.8005 3.4760 H 0 0 0 0 0 0 -1.6875 -0.2982 2.3546 H 0 0 0 0 0 0 1.5990 -2.5769 4.0011 H 0 0 0 0 0 0 1.9624 -0.6656 2.7465 H 0 0 0 0 0 0 0.4562 1.4756 2.3543 H 0 0 0 0 0 0 -0.0627 0.4991 0.9931 H 0 0 0 0 0 0 1.4330 -1.8075 0.0825 H 0 0 0 0 0 0 -0.0596 -3.1150 -1.4004 H 0 0 0 0 0 0 -0.8885 -2.1215 -3.5338 H 0 0 0 0 0 0 -0.2219 0.1866 -4.1693 H 0 0 0 0 0 0 1.2393 1.5194 -2.6717 H 0 0 0 0 0 0 6.5829 0.2469 -2.1820 H 0 0 0 0 0 0 6.2244 0.9213 -0.6095 H 0 0 0 0 0 0 4.2599 -1.5064 -2.3563 H 0 0 0 0 0 0 3.6300 -4.9582 -1.8072 H 0 0 0 0 0 0 4.9355 -2.3043 -4.1044 H 0 0 0 0 0 0 3.8663 -1.6583 -6.2352 H 0 0 0 0 0 0 1.5125 -4.7230 -3.1060 H 0 0 0 0 0 0 0.0813 -6.0121 -4.5089 H 0 0 0 0 0 0 -0.7549 -4.6894 -3.6609 H 0 0 0 0 0 0 -1.4439 -5.3850 -5.1222 H 0 0 0 0 0 0 0.6649 -2.9296 -7.1335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 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 21 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00695508 > 6.7704 > 7.55453e-05 > 1 $$$$ ZINC00695509 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -6.0320 -1.3394 4.3302 C 0 0 0 0 0 0 -5.0364 -0.2857 3.8898 C 0 0 0 0 0 0 -5.3477 1.0823 4.0242 C 0 0 0 0 0 0 -4.4177 2.0576 3.6179 C 0 0 0 0 0 0 -3.1759 1.6710 3.0782 C 0 0 0 0 0 0 -2.8554 0.3019 2.9419 C 0 0 0 0 0 0 -3.7912 -0.6707 3.3508 C 0 0 0 0 0 0 -1.6809 -0.1064 2.4292 N 0 0 0 0 0 0 -0.5338 0.7099 2.0655 C 0 0 0 0 0 0 0.4737 -0.0728 1.2860 C 0 0 0 0 0 0 1.3421 -0.9300 1.8297 N 0 0 0 0 0 0 2.0576 -1.4700 0.7667 N 0 0 0 0 0 0 1.5597 -0.9120 -0.3433 C 0 0 0 0 0 0 0.5790 -0.0434 -0.0514 N 0 0 0 0 0 0 -0.1941 0.7208 -0.9534 C 0 0 0 0 0 0 -1.5818 0.4883 -1.0677 C 0 0 0 0 0 0 -2.3558 1.2602 -1.9554 C 0 0 0 0 0 0 -1.7463 2.2649 -2.7320 C 0 0 0 0 0 0 -0.3620 2.4998 -2.6192 C 0 0 0 0 0 0 0.4137 1.7309 -1.7299 C 0 0 0 0 0 0 2.0869 -1.2710 -1.9892 S 0 0 0 0 0 0 3.4955 -2.3706 -1.6054 C 0 0 0 0 0 0 4.2507 -2.8923 -2.8278 C 0 0 0 0 0 0 5.3233 -3.4733 -2.6754 O 0 0 0 0 0 0 3.6859 -2.6892 -4.0280 N 0 0 0 0 0 0 4.2188 -3.0917 -5.2065 N 0 0 0 0 0 0 3.5600 -2.8162 -6.2746 C 0 0 0 0 0 0 4.0387 -3.2013 -7.6121 C 0 0 0 0 0 0 5.2583 -3.8947 -7.7893 C 0 0 0 0 0 0 5.6919 -4.2501 -9.0799 C 0 0 0 0 0 0 4.9083 -3.9139 -10.1970 C 0 0 0 0 0 0 3.6901 -3.2240 -10.0471 C 0 0 0 0 0 0 3.2603 -2.8694 -8.7440 C 0 0 0 0 0 0 2.9963 -2.9417 -11.2063 O 0 0 0 0 0 0 1.7609 -2.2503 -11.0945 C 0 0 0 0 0 0 5.3151 -4.2511 -11.4503 O 0 0 0 0 0 0 -7.0532 -0.9612 4.2741 H 0 0 0 0 0 0 -5.9671 -2.2246 3.6968 H 0 0 0 0 0 0 -5.8326 -1.6380 5.3597 H 0 0 0 0 0 0 -6.2970 1.3890 4.4399 H 0 0 0 0 0 0 -4.6561 3.1059 3.7218 H 0 0 0 0 0 0 -2.4825 2.4410 2.7770 H 0 0 0 0 0 0 -3.5592 -1.7213 3.2539 H 0 0 0 0 0 0 -1.4653 -1.0931 2.4925 H 0 0 0 0 0 0 -0.0568 1.0829 2.9729 H 0 0 0 0 0 0 -0.8464 1.5804 1.4887 H 0 0 0 0 0 0 -2.0581 -0.2761 -0.4693 H 0 0 0 0 0 0 -3.4185 1.0822 -2.0374 H 0 0 0 0 0 0 -2.3416 2.8570 -3.4126 H 0 0 0 0 0 0 0.1051 3.2718 -3.2138 H 0 0 0 0 0 0 1.4750 1.9183 -1.6469 H 0 0 0 0 0 0 4.2027 -1.8377 -0.9689 H 0 0 0 0 0 0 3.1393 -3.2300 -1.0366 H 0 0 0 0 0 0 2.8073 -2.1925 -4.0649 H 0 0 0 0 0 0 2.6119 -2.2795 -6.2093 H 0 0 0 0 0 0 5.8699 -4.1589 -6.9374 H 0 0 0 0 0 0 6.6240 -4.7798 -9.2125 H 0 0 0 0 0 0 2.3321 -2.3404 -8.5946 H 0 0 0 0 0 0 1.0372 -2.8189 -10.5089 H 0 0 0 0 0 0 1.8946 -1.2645 -10.6470 H 0 0 0 0 0 0 1.3381 -2.1055 -12.0887 H 0 0 0 0 0 0 4.6669 -3.9470 -12.0711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 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 21 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00695509 > 7.55277 > 7.30504e-05 > 1 $$$$ ZINC00695548 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.3080 15.1069 -0.1343 C 0 0 0 0 0 0 -4.5142 13.7897 -0.2837 C 0 0 0 0 0 0 -5.6825 13.0317 0.3163 C 0 0 0 0 0 0 -6.5392 12.4402 -0.7020 N 0 0 0 0 0 0 -7.7137 12.8812 -1.2017 C 0 0 0 0 0 0 -8.2304 12.0900 -2.1421 N 0 0 0 0 0 0 -7.3428 11.0465 -2.2691 N 0 0 0 0 0 0 -6.3610 11.3016 -1.4015 C 0 0 0 0 0 0 -4.9534 10.2656 -1.1619 S 0 0 0 0 0 0 -5.0627 9.2837 -2.6986 C 0 0 0 0 0 0 -3.9074 8.3057 -2.9061 C 0 0 0 0 0 0 -3.6594 7.8822 -4.0331 O 0 0 0 0 0 0 -3.2069 7.9466 -1.8197 N 0 0 0 0 0 0 -2.1666 7.0808 -1.8381 N 0 0 0 0 0 0 -1.5374 6.8808 -0.7345 C 0 0 0 0 0 0 -0.3675 5.9676 -0.6185 C 0 0 0 0 0 0 -0.0047 5.4008 0.6458 C 0 0 0 0 0 0 -0.7559 5.6160 1.8347 C 0 0 0 0 0 0 -0.3652 5.0450 3.0609 C 0 0 0 0 0 0 0.7834 4.2404 3.1313 C 0 0 0 0 0 0 1.5368 4.0026 1.9699 C 0 0 0 0 0 0 1.1487 4.5708 0.7386 C 0 0 0 0 0 0 1.9260 4.2959 -0.3998 C 0 0 0 0 0 0 1.5658 4.8354 -1.6416 C 0 0 0 0 0 0 0.4347 5.6598 -1.7595 C 0 0 0 0 0 0 0.1695 6.1472 -3.0097 O 0 0 0 0 0 0 -8.3642 14.1531 -0.7544 C 0 0 0 0 0 0 -7.5900 15.3388 -1.0899 N 0 0 0 0 0 0 -7.8518 16.6145 -0.7562 C 0 0 0 0 0 0 -8.9777 16.9651 0.0220 C 0 0 0 0 0 0 -9.2162 18.3123 0.3574 C 0 0 0 0 0 0 -8.3328 19.3169 -0.0815 C 0 0 0 0 0 0 -7.2102 18.9719 -0.8578 C 0 0 0 0 0 0 -6.9715 17.6252 -1.1938 C 0 0 0 0 0 0 -4.9889 15.7218 0.4383 H 0 0 0 0 0 0 -3.4537 15.5920 -0.5842 H 0 0 0 0 0 0 -3.8120 13.2084 -0.8656 H 0 0 0 0 0 0 -6.2748 13.6911 0.9512 H 0 0 0 0 0 0 -5.3033 12.2401 0.9632 H 0 0 0 0 0 0 -5.0967 9.9609 -3.5530 H 0 0 0 0 0 0 -5.9938 8.7164 -2.7040 H 0 0 0 0 0 0 -3.4497 8.3615 -0.9311 H 0 0 0 0 0 0 -1.8639 7.4129 0.1583 H 0 0 0 0 0 0 -1.6558 6.2088 1.8481 H 0 0 0 0 0 0 -0.9524 5.2219 3.9507 H 0 0 0 0 0 0 1.0832 3.8009 4.0719 H 0 0 0 0 0 0 2.4155 3.3765 2.0290 H 0 0 0 0 0 0 2.8004 3.6652 -0.3307 H 0 0 0 0 0 0 2.1635 4.6182 -2.5151 H 0 0 0 0 0 0 -0.6815 6.5752 -3.0492 H 0 0 0 0 0 0 -9.3478 14.2245 -1.2216 H 0 0 0 0 0 0 -8.5266 14.1032 0.3227 H 0 0 0 0 0 0 -6.7981 15.1641 -1.6936 H 0 0 0 0 0 0 -9.6719 16.2147 0.3684 H 0 0 0 0 0 0 -10.0798 18.5745 0.9509 H 0 0 0 0 0 0 -8.5173 20.3505 0.1751 H 0 0 0 0 0 0 -6.5318 19.7407 -1.1979 H 0 0 0 0 0 0 -6.1055 17.3791 -1.7907 H 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 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 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 15 16 1 0 0 0 15 43 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 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 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 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 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC00695548 > 13.6067 > 0.000125427 > 1 $$$$ ZINC00695571 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.2848 -6.6697 -8.8287 C 0 0 0 0 0 0 1.8859 -5.8949 -7.5898 C 0 0 0 0 0 0 1.1350 -4.7082 -7.7071 C 0 0 0 0 0 0 0.7674 -3.9869 -6.5550 C 0 0 0 0 0 0 1.1467 -4.4417 -5.2760 C 0 0 0 0 0 0 1.9020 -5.6301 -5.1613 C 0 0 0 0 0 0 2.2694 -6.3523 -6.3132 C 0 0 0 0 0 0 0.7811 -3.7224 -4.2003 N 0 0 0 0 0 0 1.0895 -3.9915 -2.8034 C 0 0 0 0 0 0 0.9004 -2.8066 -1.9092 C 0 0 0 0 0 0 -0.0828 -2.7078 -1.0127 N 0 0 0 0 0 0 0.1225 -1.5035 -0.3825 N 0 0 0 0 0 0 1.2071 -0.9730 -0.9557 C 0 0 0 0 0 0 1.7258 -1.7396 -1.9352 N 0 0 0 0 0 0 2.8802 -1.4944 -2.7881 C 0 0 0 0 0 0 4.1200 -2.2140 -2.2982 C 0 0 0 0 0 0 4.7553 -3.1746 -2.9867 C 0 0 0 0 0 0 1.9091 0.5860 -0.5110 S 0 0 0 0 0 0 1.2506 0.8090 1.1809 C 0 0 1 0 0 0 1.0698 -0.1699 1.6251 H 0 0 0 0 0 0 2.3188 1.4945 2.0529 C 0 0 0 0 0 0 -0.0858 1.5766 1.2011 C 0 0 0 0 0 0 -0.2093 2.6030 1.8704 O 0 0 0 0 0 0 -1.0796 1.0700 0.4585 N 0 0 0 0 0 0 -2.3238 1.6041 0.3515 N 0 0 0 0 0 0 -3.1075 1.1881 -0.5836 C 0 0 0 0 0 0 -2.7173 0.3051 -1.6980 C 0 0 0 0 0 0 -3.4795 -0.8496 -1.9716 C 0 0 0 0 0 0 -3.1190 -1.7055 -3.0307 C 0 0 0 0 0 0 -1.9995 -1.4025 -3.8300 C 0 0 0 0 0 0 -1.2445 -0.2431 -3.5755 C 0 0 0 0 0 0 -1.6041 0.6100 -2.5147 C 0 0 0 0 0 0 -1.6389 -2.2273 -4.8520 O 0 0 0 0 0 0 3.2499 -6.3204 -9.1962 H 0 0 0 0 0 0 2.3643 -7.7357 -8.6131 H 0 0 0 0 0 0 1.5481 -6.5422 -9.6224 H 0 0 0 0 0 0 0.8392 -4.3428 -8.6797 H 0 0 0 0 0 0 0.1972 -3.0759 -6.6658 H 0 0 0 0 0 0 2.2064 -6.0086 -4.1978 H 0 0 0 0 0 0 2.8468 -7.2594 -6.2102 H 0 0 0 0 0 0 0.0897 -2.9872 -4.3534 H 0 0 0 0 0 0 2.1196 -4.3323 -2.7015 H 0 0 0 0 0 0 0.4519 -4.8024 -2.4489 H 0 0 0 0 0 0 2.6393 -1.8014 -3.8062 H 0 0 0 0 0 0 3.0822 -0.4244 -2.8365 H 0 0 0 0 0 0 4.4978 -1.9150 -1.3301 H 0 0 0 0 0 0 5.6386 -3.6537 -2.5897 H 0 0 0 0 0 0 4.4030 -3.4969 -3.9570 H 0 0 0 0 0 0 2.5624 2.4869 1.6713 H 0 0 0 0 0 0 1.9740 1.6124 3.0812 H 0 0 0 0 0 0 3.2386 0.9110 2.0798 H 0 0 0 0 0 0 -0.9174 0.2143 -0.0622 H 0 0 0 0 0 0 -4.1466 1.5178 -0.5570 H 0 0 0 0 0 0 -4.3341 -1.0939 -1.3572 H 0 0 0 0 0 0 -3.7049 -2.5943 -3.2125 H 0 0 0 0 0 0 -0.3887 -0.0064 -4.1909 H 0 0 0 0 0 0 -1.0215 1.5011 -2.3264 H 0 0 0 0 0 0 -2.2450 -2.9434 -4.9829 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 8 1 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 9 42 1 0 0 0 9 43 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 18 1 0 0 0 14 15 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 46 1 0 0 0 17 47 1 0 0 0 17 48 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 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC00695571 > 19_S_18_22_21_20 > -9.20394 > 0.000115505 > 1 > 19_S_18_22_21_20 $$$$ ZINC00695572 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.0969 -6.1926 -5.5808 C 0 0 0 0 0 0 0.2684 -5.7245 -4.1873 C 0 0 0 0 0 0 1.6213 -5.5847 -3.8184 C 0 0 0 0 0 0 1.9603 -5.1480 -2.5233 C 0 0 0 0 0 0 0.9525 -4.8452 -1.5854 C 0 0 0 0 0 0 -0.4030 -4.9844 -1.9581 C 0 0 0 0 0 0 -0.7424 -5.4213 -3.2532 C 0 0 0 0 0 0 1.3136 -4.4294 -0.3583 N 0 0 0 0 0 0 0.4460 -4.1676 0.7796 C 0 0 0 0 0 0 1.1828 -3.5525 1.9252 C 0 0 0 0 0 0 1.6468 -4.2539 2.9596 N 0 0 0 0 0 0 2.2692 -3.3329 3.7715 N 0 0 0 0 0 0 2.1433 -2.1590 3.1477 C 0 0 0 0 0 0 1.4729 -2.2369 1.9810 N 0 0 0 0 0 0 1.1510 -1.1794 1.0347 C 0 0 0 0 0 0 -0.1643 -0.5015 1.3610 C 0 0 0 0 0 0 -0.2839 0.7904 1.7022 C 0 0 0 0 0 0 2.7675 -0.6330 3.7736 S 0 0 0 0 0 0 4.3312 -1.2195 4.5266 C 0 0 1 0 0 0 4.1163 -2.1154 5.1091 H 0 0 0 0 0 0 5.3561 -1.5833 3.4347 C 0 0 0 0 0 0 4.9168 -0.2273 5.5459 C 0 0 0 0 0 0 6.1090 -0.2795 5.8482 O 0 0 0 0 0 0 4.0680 0.6653 6.0782 N 0 0 0 0 0 0 4.4105 1.6006 6.9964 N 0 0 0 0 0 0 3.4853 2.3968 7.3981 C 0 0 0 0 0 0 3.7385 3.4522 8.3917 C 0 0 0 0 0 0 5.0200 3.6452 8.9594 C 0 0 0 0 0 0 5.2360 4.6634 9.9088 C 0 0 0 0 0 0 4.1708 5.4980 10.2987 C 0 0 0 0 0 0 2.8933 5.3132 9.7394 C 0 0 0 0 0 0 2.6777 4.2949 8.7901 C 0 0 0 0 0 0 4.3652 6.4866 11.2157 O 0 0 0 0 0 0 -1.0420 -6.7364 -5.5742 H 0 0 0 0 0 0 -0.1964 -5.3383 -6.2507 H 0 0 0 0 0 0 0.6691 -6.8569 -5.9821 H 0 0 0 0 0 0 2.4057 -5.8113 -4.5257 H 0 0 0 0 0 0 3.0034 -5.0478 -2.2615 H 0 0 0 0 0 0 -1.1990 -4.7632 -1.2640 H 0 0 0 0 0 0 -1.7830 -5.5230 -3.5245 H 0 0 0 0 0 0 2.2939 -4.4954 -0.1196 H 0 0 0 0 0 0 -0.0016 -5.1048 1.1141 H 0 0 0 0 0 0 -0.3724 -3.5081 0.4898 H 0 0 0 0 0 0 1.1036 -1.5958 0.0280 H 0 0 0 0 0 0 1.9639 -0.4523 1.0251 H 0 0 0 0 0 0 -1.0509 -1.1177 1.3096 H 0 0 0 0 0 0 0.5791 1.4379 1.7667 H 0 0 0 0 0 0 -1.2499 1.2207 1.9241 H 0 0 0 0 0 0 6.2806 -1.9659 3.8698 H 0 0 0 0 0 0 4.9735 -2.3575 2.7705 H 0 0 0 0 0 0 5.6123 -0.7139 2.8287 H 0 0 0 0 0 0 3.1088 0.6598 5.7621 H 0 0 0 0 0 0 2.4723 2.3047 7.0024 H 0 0 0 0 0 0 5.8467 3.0116 8.6691 H 0 0 0 0 0 0 6.2229 4.7914 10.3283 H 0 0 0 0 0 0 2.0773 5.9543 10.0399 H 0 0 0 0 0 0 1.6900 4.1678 8.3718 H 0 0 0 0 0 0 5.2509 6.5362 11.5408 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 8 1 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 9 42 1 0 0 0 9 43 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 18 1 0 0 0 14 15 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 46 1 0 0 0 17 47 1 0 0 0 17 48 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 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC00695572 > 19_S_18_22_21_20 > -3.01352 > 0.000101689 > 1 > 19_S_18_22_21_20 $$$$ ZINC00695573 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.5469 0.2204 -8.1410 C 0 0 0 0 0 0 -4.1217 -0.6235 -6.9571 C 0 0 0 0 0 0 -2.8767 -0.3987 -6.3369 C 0 0 0 0 0 0 -2.4792 -1.1885 -5.2413 C 0 0 0 0 0 0 -3.3216 -2.2083 -4.7545 C 0 0 0 0 0 0 -4.5660 -2.4369 -5.3821 C 0 0 0 0 0 0 -4.9635 -1.6468 -6.4777 C 0 0 0 0 0 0 -2.9073 -2.9467 -3.7080 N 0 0 0 0 0 0 -3.6890 -3.9409 -2.9773 C 0 0 0 0 0 0 -2.9282 -4.6180 -1.8775 C 0 0 0 0 0 0 -2.7348 -5.9367 -1.8336 N 0 0 0 0 0 0 -1.9701 -6.1580 -0.7147 N 0 0 0 0 0 0 -1.7687 -4.9556 -0.1702 C 0 0 0 0 0 0 -2.3491 -3.9499 -0.8566 N 0 0 0 0 0 0 -2.3409 -2.5246 -0.5596 C 0 0 0 0 0 0 -1.0790 -1.8428 -1.0509 C 0 0 0 0 0 0 -1.0575 -0.8042 -1.8996 C 0 0 0 0 0 0 -0.8222 -4.6576 1.2903 S 0 0 0 0 0 0 -0.4419 -6.3592 1.8353 C 0 0 2 0 0 0 -1.2652 -7.0209 1.5669 H 0 0 0 0 0 0 -0.3572 -6.3898 3.3729 C 0 0 0 0 0 0 0.8377 -6.9172 1.1832 C 0 0 0 0 0 0 1.8423 -7.1183 1.8670 O 0 0 0 0 0 0 0.8021 -7.1629 -0.1361 N 0 0 0 0 0 0 1.8059 -7.7804 -0.8160 N 0 0 0 0 0 0 1.8103 -7.7922 -2.1048 C 0 0 0 0 0 0 0.9279 -7.0048 -2.9816 C 0 0 0 0 0 0 0.2617 -7.6423 -4.0491 C 0 0 0 0 0 0 -0.5778 -6.9031 -4.9049 C 0 0 0 0 0 0 -0.7483 -5.5215 -4.7035 C 0 0 0 0 0 0 -0.0550 -4.8706 -3.6644 C 0 0 0 0 0 0 0.7774 -5.6111 -2.8033 C 0 0 0 0 0 0 -1.5981 -4.8250 -5.5084 O 0 0 0 0 0 0 -4.2140 -0.2419 -9.0706 H 0 0 0 0 0 0 -5.6319 0.3225 -8.1776 H 0 0 0 0 0 0 -4.1176 1.2209 -8.0818 H 0 0 0 0 0 0 -2.2184 0.3761 -6.7023 H 0 0 0 0 0 0 -1.5158 -1.0029 -4.7900 H 0 0 0 0 0 0 -5.2313 -3.2165 -5.0428 H 0 0 0 0 0 0 -5.9164 -1.8347 -6.9509 H 0 0 0 0 0 0 -2.1270 -2.5757 -3.1772 H 0 0 0 0 0 0 -4.0376 -4.7077 -3.6715 H 0 0 0 0 0 0 -4.5766 -3.4723 -2.5504 H 0 0 0 0 0 0 -2.4219 -2.3886 0.5197 H 0 0 0 0 0 0 -3.2261 -2.0577 -0.9930 H 0 0 0 0 0 0 -0.1441 -2.2336 -0.6704 H 0 0 0 0 0 0 -0.1218 -0.3592 -2.2085 H 0 0 0 0 0 0 -1.9686 -0.3765 -2.2952 H 0 0 0 0 0 0 -1.2985 -6.0780 3.8247 H 0 0 0 0 0 0 -0.1337 -7.3938 3.7364 H 0 0 0 0 0 0 0.4261 -5.7250 3.7393 H 0 0 0 0 0 0 -0.0369 -6.9510 -0.6668 H 0 0 0 0 0 0 2.5393 -8.4358 -2.5982 H 0 0 0 0 0 0 0.3767 -8.7048 -4.2077 H 0 0 0 0 0 0 -1.1045 -7.3990 -5.7071 H 0 0 0 0 0 0 -0.1627 -3.8074 -3.5157 H 0 0 0 0 0 0 1.3063 -5.1078 -2.0064 H 0 0 0 0 0 0 -2.0164 -4.0904 -5.0644 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 8 1 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 9 42 1 0 0 0 9 43 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 18 1 0 0 0 14 15 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 46 1 0 0 0 17 47 1 0 0 0 17 48 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 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC00695573 > 19_R_18_22_21_20 > -8.48951 > 5.04987e-05 > 1 > 19_R_18_22_21_20 $$$$ ZINC00695574 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -2.1184 5.6531 -5.0078 C 0 0 0 0 0 0 -1.9357 4.2026 -4.6115 C 0 0 0 0 0 0 -0.6411 3.6667 -4.4597 C 0 0 0 0 0 0 -0.4723 2.3169 -4.0959 C 0 0 0 0 0 0 -1.5937 1.4905 -3.8810 C 0 0 0 0 0 0 -2.8902 2.0286 -4.0366 C 0 0 0 0 0 0 -3.0593 3.3784 -4.4009 C 0 0 0 0 0 0 -1.3955 0.2086 -3.5277 N 0 0 0 0 0 0 -2.4025 -0.8073 -3.2597 C 0 0 0 0 0 0 -1.8196 -2.1003 -2.7810 C 0 0 0 0 0 0 -1.8877 -3.2345 -3.4795 N 0 0 0 0 0 0 -1.2349 -4.1747 -2.7153 N 0 0 0 0 0 0 -0.8287 -3.5259 -1.6229 C 0 0 0 0 0 0 -1.1602 -2.2200 -1.6086 N 0 0 0 0 0 0 -0.8801 -1.2171 -0.5910 C 0 0 0 0 0 0 0.5303 -0.6701 -0.6937 C 0 0 0 0 0 0 0.8292 0.6114 -0.9552 C 0 0 0 0 0 0 0.0744 -4.2862 -0.3179 S 0 0 0 0 0 0 -1.0548 -5.6842 0.0216 C 0 0 2 0 0 0 -1.3865 -6.0946 -0.9325 H 0 0 0 0 0 0 -2.2969 -5.1980 0.7931 C 0 0 0 0 0 0 -0.3552 -6.8557 0.7303 C 0 0 0 0 0 0 -0.9899 -7.6016 1.4763 O 0 0 0 0 0 0 0.9529 -7.0154 0.4776 N 0 0 0 0 0 0 1.7217 -8.0002 1.0013 N 0 0 0 0 0 0 2.9652 -8.0111 0.6774 C 0 0 0 0 0 0 3.8968 -9.0309 1.1848 C 0 0 0 0 0 0 3.4693 -10.0572 2.0598 C 0 0 0 0 0 0 4.3816 -11.0215 2.5315 C 0 0 0 0 0 0 5.7308 -10.9671 2.1315 C 0 0 0 0 0 0 6.1646 -9.9501 1.2617 C 0 0 0 0 0 0 5.2519 -8.9862 0.7902 C 0 0 0 0 0 0 6.6241 -11.8930 2.5799 O 0 0 0 0 0 0 -2.1607 5.7437 -6.0934 H 0 0 0 0 0 0 -3.0424 6.0571 -4.5930 H 0 0 0 0 0 0 -1.2920 6.2642 -4.6437 H 0 0 0 0 0 0 0.2283 4.2866 -4.6233 H 0 0 0 0 0 0 0.5281 1.9254 -3.9845 H 0 0 0 0 0 0 -3.7686 1.4203 -3.8839 H 0 0 0 0 0 0 -4.0568 3.7759 -4.5196 H 0 0 0 0 0 0 -0.4419 -0.1229 -3.4765 H 0 0 0 0 0 0 -2.9702 -0.9972 -4.1720 H 0 0 0 0 0 0 -3.1107 -0.4454 -2.5137 H 0 0 0 0 0 0 -1.0208 -1.6644 0.3937 H 0 0 0 0 0 0 -1.6065 -0.4078 -0.6687 H 0 0 0 0 0 0 1.3322 -1.3791 -0.5395 H 0 0 0 0 0 0 1.8556 0.9440 -1.0128 H 0 0 0 0 0 0 0.0543 1.3483 -1.1163 H 0 0 0 0 0 0 -2.0213 -4.7900 1.7660 H 0 0 0 0 0 0 -2.8320 -4.4256 0.2418 H 0 0 0 0 0 0 -3.0003 -6.0140 0.9656 H 0 0 0 0 0 0 1.4109 -6.3479 -0.1258 H 0 0 0 0 0 0 3.3640 -7.2487 0.0059 H 0 0 0 0 0 0 2.4363 -10.1108 2.3749 H 0 0 0 0 0 0 4.0318 -11.7955 3.1985 H 0 0 0 0 0 0 7.2000 -9.9102 0.9557 H 0 0 0 0 0 0 5.6032 -8.2130 0.1227 H 0 0 0 0 0 0 6.2461 -12.5402 3.1549 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 8 1 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 9 42 1 0 0 0 9 43 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 18 1 0 0 0 14 15 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 46 1 0 0 0 17 47 1 0 0 0 17 48 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 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC00695574 > 19_R_18_22_21_20 > -3.53068 > 7.7337e-05 > 1 > 19_R_18_22_21_20 $$$$ ZINC00695608 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 3.6846 1.4951 0.4036 C 0 0 0 0 0 0 2.4934 1.4229 -0.2085 C 0 0 0 0 0 0 1.6233 2.6202 -0.5383 C 0 0 0 0 0 0 1.4467 2.8031 -1.9730 N 0 0 0 0 0 0 2.0450 3.6755 -2.8117 C 0 0 0 0 0 0 1.6540 3.5586 -4.0810 N 0 0 0 0 0 0 0.7194 2.5480 -4.0833 N 0 0 0 0 0 0 0.6364 2.1342 -2.8170 C 0 0 0 0 0 0 -0.4089 0.8321 -2.2576 S 0 0 0 0 0 0 -0.7964 0.0410 -3.8592 C 0 0 0 0 0 0 -1.3426 -1.3789 -3.7180 C 0 0 0 0 0 0 -2.0703 -1.8521 -4.5879 O 0 0 0 0 0 0 -0.9622 -2.0468 -2.6197 N 0 0 0 0 0 0 -1.3288 -3.3106 -2.2910 N 0 0 0 0 0 0 -0.9183 -3.8157 -1.1772 C 0 0 0 0 0 0 -0.1397 -3.1082 -0.1407 C 0 0 0 0 0 0 1.0258 -3.7267 0.3843 C 0 0 0 0 0 0 1.8112 -3.0818 1.3679 C 0 0 0 0 0 0 1.3942 -1.8183 1.8136 C 0 0 0 0 0 0 0.2550 -1.2177 1.3215 C 0 0 0 0 0 0 -0.5422 -1.8371 0.3468 C 0 0 0 0 0 0 0.0811 -0.0126 1.9204 O 0 0 0 0 0 0 1.1381 0.1167 2.8373 C 0 0 0 0 0 0 1.9713 -1.0102 2.7376 O 0 0 0 0 0 0 3.0755 4.6613 -2.3588 C 0 0 0 0 0 0 4.3126 4.0255 -1.9311 N 0 0 0 0 0 0 5.3935 4.5921 -1.3559 C 0 0 0 0 0 0 5.3987 5.9741 -1.0597 C 0 0 0 0 0 0 6.5154 6.5738 -0.4505 C 0 0 0 0 0 0 7.6429 5.7993 -0.1279 C 0 0 0 0 0 0 7.6579 4.4206 -0.4171 C 0 0 0 0 0 0 6.5350 3.8065 -1.0351 C 0 0 0 0 0 0 6.5893 2.4176 -1.3136 C 0 0 0 0 0 0 7.7293 1.6603 -0.9822 C 0 0 0 0 0 0 8.8333 2.2792 -0.3692 C 0 0 0 0 0 0 8.7975 3.6571 -0.0879 C 0 0 0 0 0 0 4.1112 2.4441 0.6985 H 0 0 0 0 0 0 4.2554 0.6029 0.6185 H 0 0 0 0 0 0 2.1045 0.4539 -0.4898 H 0 0 0 0 0 0 2.0488 3.5252 -0.1048 H 0 0 0 0 0 0 0.6441 2.4872 -0.0763 H 0 0 0 0 0 0 -1.5112 0.6577 -4.4050 H 0 0 0 0 0 0 0.1056 -0.0209 -4.4684 H 0 0 0 0 0 0 -0.3775 -1.5652 -1.9516 H 0 0 0 0 0 0 -1.1507 -4.8639 -0.9856 H 0 0 0 0 0 0 1.3304 -4.6989 0.0228 H 0 0 0 0 0 0 2.7028 -3.5431 1.7665 H 0 0 0 0 0 0 -1.4387 -1.3511 -0.0119 H 0 0 0 0 0 0 1.7093 1.0198 2.6202 H 0 0 0 0 0 0 0.7358 0.1832 3.8491 H 0 0 0 0 0 0 3.2901 5.3452 -3.1815 H 0 0 0 0 0 0 2.6559 5.2588 -1.5490 H 0 0 0 0 0 0 4.3894 3.0522 -2.1873 H 0 0 0 0 0 0 4.5503 6.5980 -1.2960 H 0 0 0 0 0 0 6.5066 7.6314 -0.2312 H 0 0 0 0 0 0 8.4961 6.2692 0.3399 H 0 0 0 0 0 0 5.7614 1.9106 -1.7836 H 0 0 0 0 0 0 7.7571 0.6026 -1.2012 H 0 0 0 0 0 0 9.7088 1.6983 -0.1167 H 0 0 0 0 0 0 9.6509 4.1251 0.3811 H 0 0 0 0 0 0 1 2 2 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 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 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 15 2 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 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC00695608 > 20.9221 > 0.000119368 > 1 $$$$ ZINC00695609 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -2.5845 -1.5800 3.3190 C 0 0 0 0 0 0 -1.9096 -1.0947 2.2661 C 0 0 0 0 0 0 -1.3985 -1.9378 1.1142 C 0 0 0 0 0 0 -2.0138 -1.5740 -0.1547 N 0 0 0 0 0 0 -3.0234 -2.1704 -0.8240 C 0 0 0 0 0 0 -3.3497 -1.5607 -1.9636 N 0 0 0 0 0 0 -2.4890 -0.4919 -2.0642 N 0 0 0 0 0 0 -1.7234 -0.5416 -0.9717 C 0 0 0 0 0 0 -0.4413 0.6124 -0.6014 S 0 0 0 0 0 0 -0.8854 1.9227 -1.7953 C 0 0 0 0 0 0 -0.0231 3.1814 -1.7086 C 0 0 0 0 0 0 -0.4222 4.2269 -2.2178 O 0 0 0 0 0 0 1.1543 3.0721 -1.0742 N 0 0 0 0 0 0 2.0377 4.0866 -0.9161 N 0 0 0 0 0 0 3.1186 3.8307 -0.2700 C 0 0 0 0 0 0 4.1507 4.8521 -0.0352 C 0 0 0 0 0 0 4.0015 6.1839 -0.5159 C 0 0 0 0 0 0 5.0004 7.1574 -0.2840 C 0 0 0 0 0 0 6.1402 6.7661 0.4342 C 0 0 0 0 0 0 6.2923 5.4783 0.9031 C 0 0 0 0 0 0 5.3160 4.4932 0.6866 C 0 0 0 0 0 0 7.4755 5.3699 1.5588 O 0 0 0 0 0 0 8.0714 6.6404 1.4880 C 0 0 0 0 0 0 7.2225 7.5071 0.7802 O 0 0 0 0 0 0 -3.7283 -3.3894 -0.3171 C 0 0 0 0 0 0 -4.5181 -3.1287 0.8766 N 0 0 0 0 0 0 -5.1872 -4.0086 1.6502 C 0 0 0 0 0 0 -5.1390 -5.3909 1.3589 C 0 0 0 0 0 0 -5.8240 -6.3187 2.1638 C 0 0 0 0 0 0 -6.5667 -5.8771 3.2722 C 0 0 0 0 0 0 -6.6289 -4.5033 3.5776 C 0 0 0 0 0 0 -5.9418 -3.5582 2.7685 C 0 0 0 0 0 0 -6.0314 -2.1842 3.1058 C 0 0 0 0 0 0 -6.7819 -1.7634 4.2206 C 0 0 0 0 0 0 -7.4557 -2.7085 5.0146 C 0 0 0 0 0 0 -7.3796 -4.0759 4.6929 C 0 0 0 0 0 0 -2.9224 -0.9306 4.1137 H 0 0 0 0 0 0 -2.8143 -2.6333 3.4045 H 0 0 0 0 0 0 -1.7030 -0.0344 2.2150 H 0 0 0 0 0 0 -1.5743 -2.9948 1.3147 H 0 0 0 0 0 0 -0.3181 -1.8154 1.0311 H 0 0 0 0 0 0 -0.8124 1.5306 -2.8101 H 0 0 0 0 0 0 -1.9258 2.2104 -1.6386 H 0 0 0 0 0 0 1.4005 2.1809 -0.6684 H 0 0 0 0 0 0 3.2965 2.8294 0.1261 H 0 0 0 0 0 0 3.1155 6.4667 -1.0678 H 0 0 0 0 0 0 4.8920 8.1688 -0.6466 H 0 0 0 0 0 0 5.4630 3.4929 1.0659 H 0 0 0 0 0 0 8.2312 7.0271 2.4953 H 0 0 0 0 0 0 9.0305 6.5674 0.9737 H 0 0 0 0 0 0 -4.3835 -3.7661 -1.1042 H 0 0 0 0 0 0 -2.9886 -4.1657 -0.1201 H 0 0 0 0 0 0 -4.6373 -2.1494 1.0913 H 0 0 0 0 0 0 -4.5796 -5.7632 0.5145 H 0 0 0 0 0 0 -5.7797 -7.3720 1.9289 H 0 0 0 0 0 0 -7.0897 -6.5976 3.8845 H 0 0 0 0 0 0 -5.5283 -1.4322 2.5187 H 0 0 0 0 0 0 -6.8420 -0.7127 4.4651 H 0 0 0 0 0 0 -8.0329 -2.3852 5.8688 H 0 0 0 0 0 0 -7.9020 -4.7951 5.3070 H 0 0 0 0 0 0 1 2 2 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 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 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 15 2 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 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC00695609 > 18.4604 > 9.54223e-05 > 1 $$$$ ZINC00695762 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.0453 -5.6525 0.0900 C 0 0 0 0 0 0 -2.1933 -4.5476 0.8356 C 0 0 0 0 0 0 -3.4798 -4.1460 1.5308 C 0 0 0 0 0 0 -3.3433 -4.1087 2.9807 N 0 0 0 0 0 0 -3.7417 -5.0054 3.9081 C 0 0 0 0 0 0 -3.4431 -4.6559 5.1597 N 0 0 0 0 0 0 -2.8148 -3.4353 5.0583 N 0 0 0 0 0 0 -2.7757 -3.1614 3.7530 C 0 0 0 0 0 0 -2.0514 -1.7113 3.0656 S 0 0 0 0 0 0 -0.6833 -1.4809 4.2581 C 0 0 0 0 0 0 0.5953 -0.9246 3.6324 C 0 0 0 0 0 0 1.4409 -0.3811 4.3390 O 0 0 0 0 0 0 0.7274 -1.0905 2.3088 N 0 0 0 0 0 0 1.8136 -0.7481 1.5717 N 0 0 0 0 0 0 1.8076 -0.9804 0.3030 C 0 0 0 0 0 0 0.6613 -1.4987 -0.4676 C 0 0 0 0 0 0 -0.6082 -0.8790 -0.4051 C 0 0 0 0 0 0 -1.6891 -1.3953 -1.1457 C 0 0 0 0 0 0 -1.5084 -2.5305 -1.9587 C 0 0 0 0 0 0 -0.2440 -3.1476 -2.0307 C 0 0 0 0 0 0 0.8375 -2.6286 -1.2933 C 0 0 0 0 0 0 -0.0581 -4.2538 -2.8050 O 0 0 0 0 0 0 -4.4289 -6.2873 3.5566 C 0 0 0 0 0 0 -3.5655 -7.2099 2.8346 N 0 0 0 0 0 0 -3.8870 -8.3888 2.2626 C 0 0 0 0 0 0 -5.2221 -8.8520 2.2913 C 0 0 0 0 0 0 -5.5711 -10.0742 1.6892 C 0 0 0 0 0 0 -4.5897 -10.8500 1.0488 C 0 0 0 0 0 0 -3.2532 -10.4064 1.0113 C 0 0 0 0 0 0 -2.8906 -9.1741 1.6196 C 0 0 0 0 0 0 -1.5350 -8.7633 1.5641 C 0 0 0 0 0 0 -0.5678 -9.5559 0.9165 C 0 0 0 0 0 0 -0.9395 -10.7723 0.3167 C 0 0 0 0 0 0 -2.2798 -11.1969 0.3650 C 0 0 0 0 0 0 -2.8593 -6.3493 -0.0557 H 0 0 0 0 0 0 -1.1017 -5.8795 -0.3865 H 0 0 0 0 0 0 -1.3503 -3.8818 0.9567 H 0 0 0 0 0 0 -4.2837 -4.8298 1.2578 H 0 0 0 0 0 0 -3.7822 -3.1586 1.1803 H 0 0 0 0 0 0 -0.4131 -2.4348 4.7113 H 0 0 0 0 0 0 -1.0145 -0.8288 5.0665 H 0 0 0 0 0 0 -0.0343 -1.5210 1.8045 H 0 0 0 0 0 0 2.7286 -0.7922 -0.2501 H 0 0 0 0 0 0 -0.7543 0.0007 0.2077 H 0 0 0 0 0 0 -2.6568 -0.9173 -1.0918 H 0 0 0 0 0 0 -2.3463 -2.9198 -2.5186 H 0 0 0 0 0 0 1.8026 -3.1117 -1.3552 H 0 0 0 0 0 0 -0.8203 -4.5112 -3.3013 H 0 0 0 0 0 0 -4.7719 -6.7636 4.4765 H 0 0 0 0 0 0 -5.3164 -6.0578 2.9664 H 0 0 0 0 0 0 -2.5862 -6.9653 2.8537 H 0 0 0 0 0 0 -5.9995 -8.2822 2.7765 H 0 0 0 0 0 0 -6.5948 -10.4173 1.7202 H 0 0 0 0 0 0 -4.8677 -11.7877 0.5893 H 0 0 0 0 0 0 -1.2140 -7.8370 2.0138 H 0 0 0 0 0 0 0.4619 -9.2302 0.8822 H 0 0 0 0 0 0 -0.1966 -11.3812 -0.1782 H 0 0 0 0 0 0 -2.5562 -12.1339 -0.0963 H 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 38 1 0 0 0 3 39 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 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 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 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 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 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 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC00695762 > 8.53937 > 0.000119105 > 1 $$$$ ZINC00695763 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.7666 3.3361 3.3337 C 0 0 0 0 0 0 2.0216 2.8936 2.3097 C 0 0 0 0 0 0 1.4547 3.7795 1.2175 C 0 0 0 0 0 0 1.9861 3.4475 -0.0972 N 0 0 0 0 0 0 2.9628 4.0507 -0.8081 C 0 0 0 0 0 0 3.2096 3.4731 -1.9838 N 0 0 0 0 0 0 2.3274 2.4204 -2.0647 N 0 0 0 0 0 0 1.6299 2.4461 -0.9266 C 0 0 0 0 0 0 0.3543 1.2991 -0.5136 S 0 0 0 0 0 0 0.6576 0.0525 -1.8153 C 0 0 0 0 0 0 -0.2361 -1.1848 -1.7348 C 0 0 0 0 0 0 0.0665 -2.1939 -2.3687 O 0 0 0 0 0 0 -1.3320 -1.0981 -0.9653 N 0 0 0 0 0 0 -2.2291 -2.0978 -0.7916 N 0 0 0 0 0 0 -3.2223 -1.8673 -0.0094 C 0 0 0 0 0 0 -4.2595 -2.8758 0.2565 C 0 0 0 0 0 0 -4.2198 -4.1584 -0.3390 C 0 0 0 0 0 0 -5.2286 -5.1027 -0.0644 C 0 0 0 0 0 0 -6.2849 -4.7750 0.8067 C 0 0 0 0 0 0 -6.3307 -3.4998 1.4032 C 0 0 0 0 0 0 -5.3227 -2.5562 1.1287 C 0 0 0 0 0 0 -7.3474 -3.1680 2.2490 O 0 0 0 0 0 0 3.7164 5.2429 -0.3077 C 0 0 0 0 0 0 4.5732 4.9332 0.8266 N 0 0 0 0 0 0 5.3024 5.7785 1.5843 C 0 0 0 0 0 0 5.2593 7.1698 1.3388 C 0 0 0 0 0 0 6.0070 8.0618 2.1283 C 0 0 0 0 0 0 6.8083 7.5748 3.1752 C 0 0 0 0 0 0 6.8664 6.1913 3.4341 C 0 0 0 0 0 0 6.1160 5.2822 2.6401 C 0 0 0 0 0 0 6.2033 3.8971 2.9291 C 0 0 0 0 0 0 7.0131 3.4306 3.9826 C 0 0 0 0 0 0 7.7492 4.3403 4.7624 C 0 0 0 0 0 0 7.6762 5.7181 4.4879 C 0 0 0 0 0 0 3.0176 4.3829 3.4373 H 0 0 0 0 0 0 3.1418 2.6574 4.0861 H 0 0 0 0 0 0 1.7956 1.8384 2.2388 H 0 0 0 0 0 0 1.6588 4.8271 1.4392 H 0 0 0 0 0 0 0.3695 3.6746 1.1970 H 0 0 0 0 0 0 0.5169 0.5088 -2.7955 H 0 0 0 0 0 0 1.6969 -0.2741 -1.7615 H 0 0 0 0 0 0 -1.5010 -0.2374 -0.4647 H 0 0 0 0 0 0 -3.3188 -0.8986 0.4841 H 0 0 0 0 0 0 -3.4146 -4.4248 -1.0105 H 0 0 0 0 0 0 -5.1893 -6.0795 -0.5243 H 0 0 0 0 0 0 -7.0514 -5.5091 1.0080 H 0 0 0 0 0 0 -5.3736 -1.5828 1.5948 H 0 0 0 0 0 0 -7.9804 -3.8581 2.3748 H 0 0 0 0 0 0 4.3283 5.6354 -1.1214 H 0 0 0 0 0 0 3.0025 6.0227 -0.0416 H 0 0 0 0 0 0 4.6878 3.9461 1.0044 H 0 0 0 0 0 0 4.6559 7.5766 0.5420 H 0 0 0 0 0 0 5.9658 9.1225 1.9289 H 0 0 0 0 0 0 7.3792 8.2679 3.7761 H 0 0 0 0 0 0 5.6532 3.1713 2.3512 H 0 0 0 0 0 0 7.0706 2.3719 4.1908 H 0 0 0 0 0 0 8.3718 3.9819 5.5695 H 0 0 0 0 0 0 8.2466 6.4100 5.0906 H 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 38 1 0 0 0 3 39 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 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 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 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 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 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 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC00695763 > 4.82433 > 6.72989e-05 > 1 $$$$ ZINC00695768 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.0425 -4.4681 -3.2930 C 0 0 0 0 0 0 0.9181 -3.9587 -2.3789 O 0 0 0 0 0 0 0.5840 -2.8487 -1.6351 C 0 0 0 0 0 0 -0.6712 -2.1940 -1.6991 C 0 0 0 0 0 0 -0.9292 -1.0709 -0.8904 C 0 0 0 0 0 0 0.0588 -0.5919 -0.0107 C 0 0 0 0 0 0 1.3122 -1.2382 0.0695 C 0 0 0 0 0 0 1.5663 -2.3549 -0.7532 C 0 0 0 0 0 0 2.3626 -0.7624 0.9897 C 0 0 0 0 0 0 2.2156 -0.5697 2.2564 N 0 0 0 0 0 0 1.0408 -0.9130 2.8414 N 0 0 0 0 0 0 0.7495 -0.7926 4.1442 C 0 0 0 0 0 0 1.5126 -0.2973 4.9704 O 0 0 0 0 0 0 -0.6069 -1.3407 4.5865 C 0 0 0 0 0 0 -1.8173 -1.5095 3.2249 S 0 0 0 0 0 0 -2.6465 -2.9632 3.7716 C 0 0 0 0 0 0 -2.8572 -3.2709 5.0527 N 0 0 0 0 0 0 -3.5124 -4.4814 5.0378 N 0 0 0 0 0 0 -3.6531 -4.7917 3.7487 C 0 0 0 0 0 0 -3.1246 -3.8787 2.9061 N 0 0 0 0 0 0 -3.0739 -3.8755 1.4502 C 0 0 0 0 0 0 -1.7162 -4.2866 0.9148 C 0 0 0 0 0 0 -1.4917 -5.3810 0.1729 C 0 0 0 0 0 0 -4.3089 -6.0507 3.2752 C 0 0 0 0 0 0 -3.3724 -6.9724 2.6499 N 0 0 0 0 0 0 -3.6342 -8.1271 2.0031 C 0 0 0 0 0 0 -4.9687 -8.5627 1.8382 C 0 0 0 0 0 0 -5.2545 -9.7587 1.1557 C 0 0 0 0 0 0 -4.2094 -10.5357 0.6273 C 0 0 0 0 0 0 -2.8726 -10.1196 0.7831 C 0 0 0 0 0 0 -2.5740 -8.9140 1.4741 C 0 0 0 0 0 0 -1.2164 -8.5307 1.6137 C 0 0 0 0 0 0 -0.1846 -9.3240 1.0759 C 0 0 0 0 0 0 -0.4931 -10.5137 0.3926 C 0 0 0 0 0 0 -1.8348 -10.9109 0.2474 C 0 0 0 0 0 0 -0.9492 -4.7929 -2.7810 H 0 0 0 0 0 0 -0.3011 -3.7289 -4.0525 H 0 0 0 0 0 0 0.3736 -5.3352 -3.8058 H 0 0 0 0 0 0 -1.4543 -2.5357 -2.3588 H 0 0 0 0 0 0 -1.8869 -0.5736 -0.9469 H 0 0 0 0 0 0 -0.1458 0.2780 0.5991 H 0 0 0 0 0 0 2.5230 -2.8552 -0.7028 H 0 0 0 0 0 0 3.3466 -0.5729 0.5593 H 0 0 0 0 0 0 0.3387 -1.3063 2.2310 H 0 0 0 0 0 0 -0.4120 -2.3125 5.0403 H 0 0 0 0 0 0 -1.0268 -0.7054 5.3665 H 0 0 0 0 0 0 -3.8479 -4.5348 1.0570 H 0 0 0 0 0 0 -3.3109 -2.8732 1.0915 H 0 0 0 0 0 0 -0.8858 -3.6368 1.1533 H 0 0 0 0 0 0 -2.2912 -6.0610 -0.0873 H 0 0 0 0 0 0 -0.4994 -5.6156 -0.1860 H 0 0 0 0 0 0 -4.7790 -6.5421 4.1286 H 0 0 0 0 0 0 -5.1062 -5.7892 2.5791 H 0 0 0 0 0 0 -2.4006 -6.7475 2.8053 H 0 0 0 0 0 0 -5.7944 -7.9911 2.2333 H 0 0 0 0 0 0 -6.2788 -10.0808 1.0385 H 0 0 0 0 0 0 -4.4391 -11.4532 0.1046 H 0 0 0 0 0 0 -0.9430 -7.6254 2.1324 H 0 0 0 0 0 0 0.8458 -9.0195 1.1906 H 0 0 0 0 0 0 0.2990 -11.1233 -0.0179 H 0 0 0 0 0 0 -2.0627 -11.8277 -0.2768 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 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 24 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 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00695768 > 13.1462 > 0.000125166 > 1 $$$$ ZINC00698546 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 1.5827 -0.5733 -0.1548 C 0 0 0 0 0 0 0.4305 0.1957 -0.7761 C 0 0 0 0 0 0 0.6640 1.4830 -1.3014 C 0 0 0 0 0 0 -0.3846 2.2204 -1.8809 C 0 0 0 0 0 0 -1.6883 1.6775 -1.9396 C 0 0 0 0 0 0 -1.9167 0.3838 -1.4264 C 0 0 0 0 0 0 -0.8707 -0.3568 -0.8353 C 0 0 0 0 0 0 -1.1582 -1.7361 -0.2688 C 0 0 0 0 0 0 -2.7870 2.3542 -2.5327 N 0 0 0 0 0 0 -2.9930 3.6766 -2.6744 C 0 0 0 0 0 0 -2.2026 4.5453 -2.3088 O 0 0 0 0 0 0 -4.2995 4.1025 -3.3564 C 0 0 0 0 0 0 -5.4803 3.2773 -2.9147 C 0 0 0 0 0 0 -6.3723 3.5734 -1.9115 C 0 0 0 0 0 0 -7.6091 2.3551 -1.7434 S 0 0 0 0 0 0 -6.8581 1.4759 -3.0728 C 0 0 0 0 0 0 -5.7666 2.0672 -3.5626 N 0 0 0 0 0 0 -7.2680 0.2586 -3.6509 N 0 0 0 0 0 0 -8.2910 -0.5271 -3.2861 C 0 0 0 0 0 0 -9.0603 -0.2787 -2.3612 O 0 0 0 0 0 0 -8.4543 -1.8152 -4.0992 C 0 0 0 0 0 0 -9.0180 -2.9319 -3.3159 N 0 0 0 0 0 0 -10.4898 -3.0247 -3.2654 C 0 0 0 0 0 0 -11.1475 -3.5249 -4.5766 C 0 0 0 0 0 0 -10.6382 -4.9032 -5.0309 C 0 0 0 0 0 0 -12.6760 -3.5440 -4.4296 C 0 0 0 0 0 0 -8.2457 -3.9335 -2.8214 C 0 0 0 0 0 0 -8.6948 -5.0137 -2.4412 O 0 0 0 0 0 0 -6.7664 -3.6908 -2.7081 C 0 0 0 0 0 0 -6.2668 -2.6943 -1.8400 C 0 0 0 0 0 0 -4.8816 -2.4613 -1.7475 C 0 0 0 0 0 0 -3.9857 -3.2335 -2.5119 C 0 0 0 0 0 0 -4.4756 -4.2505 -3.3544 C 0 0 0 0 0 0 -5.8623 -4.4847 -3.4456 C 0 0 0 0 0 0 1.4174 -0.7072 0.9144 H 0 0 0 0 0 0 1.6839 -1.5551 -0.6175 H 0 0 0 0 0 0 2.5283 -0.0461 -0.2839 H 0 0 0 0 0 0 1.6522 1.9179 -1.2642 H 0 0 0 0 0 0 -0.1664 3.1992 -2.2816 H 0 0 0 0 0 0 -2.9080 -0.0405 -1.4744 H 0 0 0 0 0 0 -0.7829 -1.8201 0.7512 H 0 0 0 0 0 0 -2.2276 -1.9419 -0.2397 H 0 0 0 0 0 0 -0.6810 -2.5039 -0.8780 H 0 0 0 0 0 0 -3.5684 1.7791 -2.8164 H 0 0 0 0 0 0 -4.4745 5.1579 -3.1446 H 0 0 0 0 0 0 -4.1601 4.0299 -4.4351 H 0 0 0 0 0 0 -6.3816 4.4351 -1.2594 H 0 0 0 0 0 0 -6.6980 -0.0567 -4.4177 H 0 0 0 0 0 0 -9.1223 -1.5785 -4.9257 H 0 0 0 0 0 0 -7.5124 -2.0915 -4.5753 H 0 0 0 0 0 0 -10.8025 -3.6591 -2.4331 H 0 0 0 0 0 0 -10.8875 -2.0393 -3.0200 H 0 0 0 0 0 0 -10.9217 -2.8171 -5.3740 H 0 0 0 0 0 0 -11.1587 -5.2413 -5.9272 H 0 0 0 0 0 0 -9.5748 -4.8830 -5.2682 H 0 0 0 0 0 0 -10.7906 -5.6560 -4.2561 H 0 0 0 0 0 0 -13.0597 -2.5593 -4.1602 H 0 0 0 0 0 0 -13.1604 -3.8387 -5.3611 H 0 0 0 0 0 0 -12.9915 -4.2452 -3.6560 H 0 0 0 0 0 0 -6.9489 -2.1083 -1.2385 H 0 0 0 0 0 0 -4.5117 -1.6968 -1.0805 H 0 0 0 0 0 0 -2.9217 -3.0579 -2.4416 H 0 0 0 0 0 0 -3.7874 -4.8564 -3.9265 H 0 0 0 0 0 0 -6.2361 -5.2719 -4.0858 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 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 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 47 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 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 28 2 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 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 M END > ZINC00698546 > -1.45325 > 0.000125199 > 1 $$$$ ZINC00698547 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 5.2197 4.7348 -4.6220 C 0 0 0 0 0 0 4.8444 4.5269 -3.1694 C 0 0 0 0 0 0 5.6823 3.7754 -2.3220 C 0 0 0 0 0 0 5.3381 3.5848 -0.9700 C 0 0 0 0 0 0 4.1503 4.1507 -0.4483 C 0 0 0 0 0 0 3.3111 4.8940 -1.3054 C 0 0 0 0 0 0 3.6585 5.0876 -2.6562 C 0 0 0 0 0 0 3.7245 3.9860 0.8969 N 0 0 0 0 0 0 4.4255 3.6203 1.9860 C 0 0 0 0 0 0 5.6332 3.3881 1.9935 O 0 0 0 0 0 0 3.6457 3.5500 3.3054 C 0 0 0 0 0 0 2.3337 2.8241 3.1576 C 0 0 0 0 0 0 2.0659 1.5225 3.5089 C 0 0 0 0 0 0 0.4169 1.0704 3.1696 S 0 0 0 0 0 0 0.1446 2.7007 2.5587 C 0 0 0 0 0 0 1.2199 3.4888 2.6221 N 0 0 0 0 0 0 -1.0384 3.2355 2.0124 N 0 0 0 0 0 0 -2.1938 2.6011 1.7690 C 0 0 0 0 0 0 -2.4180 1.4305 2.0651 O 0 0 0 0 0 0 -3.2724 3.4354 1.0724 C 0 0 0 0 0 0 -4.0547 2.6519 0.0979 N 0 0 0 0 0 0 -5.2072 1.9043 0.6334 C 0 0 0 0 0 0 -6.5713 2.6163 0.4513 C 0 0 0 0 0 0 -7.7064 1.7475 1.0121 C 0 0 0 0 0 0 -6.6140 4.0226 1.0723 C 0 0 0 0 0 0 -3.8546 2.7300 -1.2423 C 0 0 0 0 0 0 -4.6492 2.2863 -2.0697 O 0 0 0 0 0 0 -2.5896 3.3748 -1.7386 C 0 0 0 0 0 0 -1.3260 2.8098 -1.4501 C 0 0 0 0 0 0 -0.1484 3.4183 -1.9271 C 0 0 0 0 0 0 -0.2294 4.5856 -2.7104 C 0 0 0 0 0 0 -1.4858 5.1388 -3.0238 C 0 0 0 0 0 0 -2.6629 4.5302 -2.5456 C 0 0 0 0 0 0 5.8132 5.6428 -4.7307 H 0 0 0 0 0 0 5.8053 3.8949 -4.9971 H 0 0 0 0 0 0 4.3299 4.8281 -5.2454 H 0 0 0 0 0 0 6.5946 3.3392 -2.7025 H 0 0 0 0 0 0 5.9988 2.9933 -0.3541 H 0 0 0 0 0 0 2.3964 5.3308 -0.9321 H 0 0 0 0 0 0 3.0129 5.6698 -3.2972 H 0 0 0 0 0 0 2.7494 4.1776 1.0832 H 0 0 0 0 0 0 3.4853 4.5666 3.6645 H 0 0 0 0 0 0 4.2697 3.0597 4.0534 H 0 0 0 0 0 0 2.7386 0.7954 3.9409 H 0 0 0 0 0 0 -0.9755 4.1984 1.7281 H 0 0 0 0 0 0 -3.9386 3.8000 1.8535 H 0 0 0 0 0 0 -2.8455 4.3348 0.6267 H 0 0 0 0 0 0 -5.2382 0.9248 0.1510 H 0 0 0 0 0 0 -5.0490 1.6907 1.6913 H 0 0 0 0 0 0 -6.7619 2.7275 -0.6173 H 0 0 0 0 0 0 -7.5978 1.5925 2.0861 H 0 0 0 0 0 0 -8.6797 2.2078 0.8388 H 0 0 0 0 0 0 -7.7221 0.7667 0.5353 H 0 0 0 0 0 0 -6.4061 3.9921 2.1422 H 0 0 0 0 0 0 -5.8912 4.6904 0.6038 H 0 0 0 0 0 0 -7.5966 4.4771 0.9406 H 0 0 0 0 0 0 -1.2584 1.8975 -0.8731 H 0 0 0 0 0 0 0.8156 2.9801 -1.7081 H 0 0 0 0 0 0 0.6714 5.0453 -3.0891 H 0 0 0 0 0 0 -1.5483 6.0234 -3.6416 H 0 0 0 0 0 0 -3.6274 4.9475 -2.8004 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 8 1 0 0 0 6 7 1 0 0 0 6 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 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 44 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 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 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 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 M END > ZINC00698547 > -0.690078 > 0.000134375 > 1 $$$$ ZINC00702624 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 2.2746 9.6817 -0.0949 C 0 0 0 0 0 0 2.5680 8.1960 0.1192 C 0 0 0 0 0 0 2.6081 7.9460 1.5168 O 0 0 0 0 0 0 2.7888 6.6447 1.9380 C 0 0 0 0 0 0 3.0565 5.5505 1.0795 C 0 0 0 0 0 0 3.2169 4.2474 1.5994 C 0 0 0 0 0 0 3.0998 4.0365 2.9926 C 0 0 0 0 0 0 2.8452 5.1202 3.8525 C 0 0 0 0 0 0 2.6935 6.4132 3.3228 C 0 0 0 0 0 0 2.4414 7.4687 4.1424 O 0 0 0 0 0 0 3.4734 3.0885 0.6361 C 0 0 2 0 0 0 3.9486 3.4506 -0.2777 H 0 0 0 0 0 0 2.2151 2.3466 0.2765 C 0 0 0 0 0 0 2.3036 1.0635 0.6400 C 0 0 0 0 0 0 3.5871 0.8298 1.2501 C 0 0 0 0 0 0 3.9604 -0.2464 1.7091 O 0 0 0 0 0 0 4.2766 1.9961 1.2022 N 0 0 0 0 0 0 5.6763 2.2904 1.5569 C 0 0 0 0 0 0 6.6048 1.1115 1.8106 C 0 0 0 0 0 0 6.7343 0.5519 3.0961 C 0 0 0 0 0 0 7.6075 -0.5335 3.2742 C 0 0 0 0 0 0 8.3101 -1.0206 2.1592 C 0 0 0 0 0 0 8.1937 -0.4917 0.9263 N 0 0 0 0 0 0 7.3535 0.5460 0.7605 C 0 0 0 0 0 0 1.4267 0.0683 0.4439 O 0 0 0 0 0 0 1.1233 3.0137 -0.4705 C 0 0 0 0 0 0 1.3964 3.8896 -1.2936 O 0 0 0 0 0 0 -0.2923 2.6100 -0.1933 C 0 0 0 0 0 0 -0.6775 2.3544 1.1443 C 0 0 0 0 0 0 -1.9954 1.9800 1.4651 C 0 0 0 0 0 0 -2.9683 1.8531 0.4470 C 0 0 0 0 0 0 -2.5895 2.1081 -0.8839 C 0 0 0 0 0 0 -1.2700 2.4826 -1.2196 C 0 0 0 0 0 0 -0.9472 2.7221 -2.6878 C 0 0 0 0 0 0 -4.2806 1.4939 0.6633 O 0 0 0 0 0 0 -4.6965 1.2203 1.9957 C 0 0 0 0 0 0 -6.1669 0.8496 2.0746 C 0 0 0 0 0 0 -7.0809 1.3277 1.1111 C 0 0 0 0 0 0 -8.4469 0.9952 1.2018 C 0 0 0 0 0 0 -8.9068 0.1879 2.2601 C 0 0 0 0 0 0 -8.0004 -0.2847 3.2288 C 0 0 0 0 0 0 -6.6343 0.0479 3.1376 C 0 0 0 0 0 0 3.0464 10.3025 0.3605 H 0 0 0 0 0 0 2.2347 9.9219 -1.1575 H 0 0 0 0 0 0 1.3169 9.9580 0.3467 H 0 0 0 0 0 0 3.5242 7.9413 -0.3406 H 0 0 0 0 0 0 1.7892 7.5962 -0.3551 H 0 0 0 0 0 0 3.1298 5.6893 0.0112 H 0 0 0 0 0 0 3.2008 3.0486 3.4181 H 0 0 0 0 0 0 2.7597 4.9631 4.9180 H 0 0 0 0 0 0 2.3605 8.2462 3.6056 H 0 0 0 0 0 0 6.1137 2.9017 0.7662 H 0 0 0 0 0 0 5.6795 2.9190 2.4479 H 0 0 0 0 0 0 6.1725 0.9442 3.9310 H 0 0 0 0 0 0 7.7317 -0.9928 4.2432 H 0 0 0 0 0 0 8.9872 -1.8559 2.2609 H 0 0 0 0 0 0 7.2798 0.9416 -0.2419 H 0 0 0 0 0 0 1.8376 -0.7164 0.7880 H 0 0 0 0 0 0 0.0382 2.4538 1.9474 H 0 0 0 0 0 0 -2.2335 1.7994 2.5018 H 0 0 0 0 0 0 -3.3362 2.0086 -1.6583 H 0 0 0 0 0 0 -0.0623 2.1613 -2.9896 H 0 0 0 0 0 0 -1.7683 2.4103 -3.3338 H 0 0 0 0 0 0 -0.7657 3.7820 -2.8695 H 0 0 0 0 0 0 -4.1058 0.3983 2.4034 H 0 0 0 0 0 0 -4.5389 2.0970 2.6258 H 0 0 0 0 0 0 -6.7340 1.9500 0.2985 H 0 0 0 0 0 0 -9.1410 1.3610 0.4590 H 0 0 0 0 0 0 -9.9545 -0.0670 2.3293 H 0 0 0 0 0 0 -8.3532 -0.9019 4.0423 H 0 0 0 0 0 0 -5.9452 -0.3157 3.8859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 51 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 26 1 0 0 0 14 15 1 0 0 0 14 25 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 52 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 57 1 0 0 0 25 58 1 0 0 0 26 27 2 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 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 41 2 0 0 0 40 69 1 0 0 0 41 42 1 0 0 0 41 70 1 0 0 0 42 71 1 0 0 0 M END > ZINC00702624 > 11_R_17_13_6_12 > 12.0351 > 7.67134e-05 > 1 > 11_R_17_13_6_12 $$$$ ZINC00702624 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 4.1248 9.9401 1.5575 C 0 0 0 0 0 0 3.9681 8.4329 1.3525 C 0 0 0 0 0 0 4.1891 7.7811 2.5946 O 0 0 0 0 0 0 4.0225 6.4122 2.6517 C 0 0 0 0 0 0 3.6792 5.5929 1.5481 C 0 0 0 0 0 0 3.5220 4.1978 1.7077 C 0 0 0 0 0 0 3.7154 3.6173 2.9815 C 0 0 0 0 0 0 4.0621 4.4238 4.0802 C 0 0 0 0 0 0 4.2118 5.8107 3.9098 C 0 0 0 0 0 0 4.5421 6.6026 4.9648 O 0 0 0 0 0 0 3.1324 3.3370 0.5064 C 0 0 2 0 0 0 3.1848 3.9266 -0.4101 H 0 0 0 0 0 0 1.7316 2.7651 0.6313 C 0 0 0 0 0 0 1.8657 1.3149 0.6750 C 0 0 0 0 0 0 3.3443 0.9848 0.4878 C 0 0 0 0 0 0 3.8123 -0.1514 0.4168 O 0 0 0 0 0 0 3.9947 2.1587 0.3476 N 0 0 0 0 0 0 5.4348 2.3643 0.1246 C 0 0 0 0 0 0 6.3769 1.4572 0.9037 C 0 0 0 0 0 0 6.7426 1.7692 2.2266 C 0 0 0 0 0 0 7.6232 0.9116 2.9047 C 0 0 0 0 0 0 8.1089 -0.2218 2.2310 C 0 0 0 0 0 0 7.7729 -0.5242 0.9635 N 0 0 0 0 0 0 6.9154 0.2913 0.3215 C 0 0 0 0 0 0 0.9541 0.4950 0.8180 O 0 0 0 0 0 0 0.5569 3.4366 0.6549 C 0 0 0 0 0 0 -0.6394 2.8289 0.7293 O 0 0 0 0 0 0 0.4710 4.8982 0.5378 C 0 0 0 0 0 0 0.6432 5.4956 -0.7275 C 0 0 0 0 0 0 0.6048 6.8950 -0.8732 C 0 0 0 0 0 0 0.3862 7.7224 0.2540 C 0 0 0 0 0 0 0.1789 7.1202 1.5094 C 0 0 0 0 0 0 0.2175 5.7188 1.6626 C 0 0 0 0 0 0 0.0139 5.1166 3.0421 C 0 0 0 0 0 0 0.3789 9.0985 0.2175 O 0 0 0 0 0 0 0.8010 9.7444 -0.9770 C 0 0 0 0 0 0 0.9457 11.2459 -0.8028 C 0 0 0 0 0 0 1.0852 11.8147 0.4820 C 0 0 0 0 0 0 1.2440 13.2066 0.6287 C 0 0 0 0 0 0 1.2679 14.0368 -0.5084 C 0 0 0 0 0 0 1.1347 13.4741 -1.7925 C 0 0 0 0 0 0 0.9766 12.0818 -1.9390 C 0 0 0 0 0 0 5.1262 10.1865 1.9106 H 0 0 0 0 0 0 3.9539 10.4802 0.6260 H 0 0 0 0 0 0 3.4083 10.3093 2.2914 H 0 0 0 0 0 0 4.6841 8.0832 0.6074 H 0 0 0 0 0 0 2.9650 8.2236 0.9847 H 0 0 0 0 0 0 3.5146 6.0233 0.5725 H 0 0 0 0 0 0 3.5997 2.5535 3.1314 H 0 0 0 0 0 0 4.2099 3.9828 5.0554 H 0 0 0 0 0 0 4.5848 7.4991 4.6590 H 0 0 0 0 0 0 5.6258 2.2233 -0.9402 H 0 0 0 0 0 0 5.7095 3.3989 0.3342 H 0 0 0 0 0 0 6.3605 2.6536 2.7148 H 0 0 0 0 0 0 7.9261 1.1161 3.9207 H 0 0 0 0 0 0 8.7914 -0.9000 2.7216 H 0 0 0 0 0 0 6.6615 0.0129 -0.6908 H 0 0 0 0 0 0 -0.4919 1.8914 0.7971 H 0 0 0 0 0 0 0.8083 4.8757 -1.5962 H 0 0 0 0 0 0 0.7455 7.3092 -1.8595 H 0 0 0 0 0 0 0.0056 7.7527 2.3680 H 0 0 0 0 0 0 -0.1374 5.8881 3.7974 H 0 0 0 0 0 0 -0.8607 4.4656 3.0467 H 0 0 0 0 0 0 0.8839 4.5295 3.3358 H 0 0 0 0 0 0 1.7698 9.3562 -1.2954 H 0 0 0 0 0 0 0.0791 9.5502 -1.7718 H 0 0 0 0 0 0 1.0699 11.1852 1.3602 H 0 0 0 0 0 0 1.3464 13.6367 1.6146 H 0 0 0 0 0 0 1.3883 15.1047 -0.3955 H 0 0 0 0 0 0 1.1540 14.1109 -2.6651 H 0 0 0 0 0 0 0.8779 11.6569 -2.9274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 51 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 26 2 0 0 0 14 15 1 0 0 0 14 25 2 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 52 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 57 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 27 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 41 2 0 0 0 40 69 1 0 0 0 41 42 1 0 0 0 41 70 1 0 0 0 42 71 1 0 0 0 M END > ZINC00702624 > 11_R_17_13_6_12 > 8.6771 > 8.14505e-05 > 1 > 11_R_17_13_6_12 $$$$ ZINC00702624 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 5.0542 9.6681 0.4088 C 0 0 0 0 0 0 4.5791 8.2144 0.4045 C 0 0 0 0 0 0 4.4297 7.7906 1.7514 O 0 0 0 0 0 0 4.0031 6.5006 1.9895 C 0 0 0 0 0 0 3.7014 5.5518 0.9813 C 0 0 0 0 0 0 3.2749 4.2500 1.3263 C 0 0 0 0 0 0 3.1463 3.8950 2.6876 C 0 0 0 0 0 0 3.4431 4.8328 3.6925 C 0 0 0 0 0 0 3.8693 6.1246 3.3395 C 0 0 0 0 0 0 4.1647 7.0382 4.3024 O 0 0 0 0 0 0 2.9677 3.2355 0.2287 C 0 0 2 0 0 0 3.0414 3.7087 -0.7519 H 0 0 0 0 0 0 1.5801 2.6337 0.3513 C 0 0 0 0 0 0 1.7569 1.1821 0.4801 C 0 0 0 0 0 0 3.2571 0.9020 0.4197 C 0 0 0 0 0 0 3.7801 -0.2118 0.4653 O 0 0 0 0 0 0 3.8758 2.0853 0.2466 N 0 0 0 0 0 0 5.3255 2.2991 0.1402 C 0 0 0 0 0 0 6.1519 1.7580 1.2987 C 0 0 0 0 0 0 6.3699 2.5382 2.4502 C 0 0 0 0 0 0 7.1454 2.0056 3.4918 C 0 0 0 0 0 0 7.6804 0.7156 3.3388 C 0 0 0 0 0 0 7.4868 -0.0341 2.2383 N 0 0 0 0 0 0 6.7311 0.4730 1.2460 C 0 0 0 0 0 0 0.8910 0.3159 0.6100 O 0 0 0 0 0 0 0.4020 3.2999 0.2933 C 0 0 0 0 0 0 0.3650 4.6398 0.2056 O 0 0 0 0 0 0 -0.9386 2.7001 0.4042 C 0 0 0 0 0 0 -1.3881 2.2502 1.6628 C 0 0 0 0 0 0 -2.6707 1.6905 1.8129 C 0 0 0 0 0 0 -3.5370 1.5822 0.6988 C 0 0 0 0 0 0 -3.0907 2.0465 -0.5534 C 0 0 0 0 0 0 -1.8045 2.6046 -0.7119 C 0 0 0 0 0 0 -1.3693 3.0856 -2.0850 C 0 0 0 0 0 0 -4.8075 1.0518 0.7489 O 0 0 0 0 0 0 -5.2658 0.5125 1.9826 C 0 0 0 0 0 0 -6.6739 -0.0458 1.8770 C 0 0 0 0 0 0 -7.5905 0.4915 0.9479 C 0 0 0 0 0 0 -8.9017 -0.0176 0.8685 C 0 0 0 0 0 0 -9.3045 -1.0627 1.7223 C 0 0 0 0 0 0 -8.3963 -1.5966 2.6568 C 0 0 0 0 0 0 -7.0850 -1.0872 2.7358 C 0 0 0 0 0 0 6.0093 9.7659 0.9254 H 0 0 0 0 0 0 5.1840 10.0401 -0.6076 H 0 0 0 0 0 0 4.3336 10.3135 0.9116 H 0 0 0 0 0 0 5.3106 7.5913 -0.1126 H 0 0 0 0 0 0 3.6286 8.1412 -0.1264 H 0 0 0 0 0 0 3.8025 5.8069 -0.0624 H 0 0 0 0 0 0 2.8279 2.9030 2.9758 H 0 0 0 0 0 0 3.3480 4.5632 4.7347 H 0 0 0 0 0 0 4.4233 7.8489 3.8845 H 0 0 0 0 0 0 5.6675 1.8199 -0.7787 H 0 0 0 0 0 0 5.5482 3.3594 0.0166 H 0 0 0 0 0 0 5.9550 3.5317 2.5358 H 0 0 0 0 0 0 7.3319 2.5731 4.3914 H 0 0 0 0 0 0 8.2850 0.2769 4.1188 H 0 0 0 0 0 0 6.5947 -0.1593 0.3809 H 0 0 0 0 0 0 1.2380 4.9733 0.3449 H 0 0 0 0 0 0 -0.7413 2.3277 2.5237 H 0 0 0 0 0 0 -2.9637 1.3531 2.7946 H 0 0 0 0 0 0 -3.7542 1.9654 -1.4017 H 0 0 0 0 0 0 -0.4362 2.6053 -2.3794 H 0 0 0 0 0 0 -2.1178 2.8556 -2.8436 H 0 0 0 0 0 0 -1.2187 4.1653 -2.0770 H 0 0 0 0 0 0 -4.5943 -0.2841 2.3075 H 0 0 0 0 0 0 -5.2717 1.2864 2.7515 H 0 0 0 0 0 0 -7.2865 1.2950 0.2923 H 0 0 0 0 0 0 -9.5974 0.3948 0.1523 H 0 0 0 0 0 0 -10.3100 -1.4534 1.6610 H 0 0 0 0 0 0 -8.7052 -2.3970 3.3135 H 0 0 0 0 0 0 -6.3941 -1.4998 3.4565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 51 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 26 2 0 0 0 14 15 1 0 0 0 14 25 2 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 52 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 57 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 27 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 41 2 0 0 0 40 69 1 0 0 0 41 42 1 0 0 0 41 70 1 0 0 0 42 71 1 0 0 0 M END > ZINC00702624 > 11_R_17_13_6_12 > 17.6826 > 6.29258e-05 > 1 > 11_R_17_13_6_12 $$$$ ZINC00703647 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 3.6850 -6.1681 -3.7280 C 0 0 0 0 0 0 3.9077 -4.8390 -3.2884 O 0 0 0 0 0 0 2.9124 -3.9536 -3.3744 C 0 0 0 0 0 0 1.7919 -4.2087 -3.8114 O 0 0 0 0 0 0 3.3794 -2.7466 -2.8837 N 0 0 0 0 0 0 2.6866 -1.5154 -2.7510 C 0 0 0 0 0 0 1.4614 -1.2322 -3.4051 C 0 0 0 0 0 0 0.8362 0.0183 -3.2306 C 0 0 0 0 0 0 1.4333 0.9895 -2.4060 C 0 0 0 0 0 0 2.6573 0.7257 -1.7637 C 0 0 0 0 0 0 3.2821 -0.5247 -1.9392 C 0 0 0 0 0 0 0.6265 2.5719 -2.1654 S 0 0 0 0 0 0 -0.2846 2.8137 -3.2935 O 0 0 0 0 0 0 1.6434 3.5659 -1.7916 O 0 0 0 0 0 0 -0.3500 2.2859 -0.7653 N 0 0 1 0 0 0 -1.5606 1.4556 -0.9185 C 0 0 0 0 0 0 -2.5400 1.6740 0.2468 C 0 0 0 0 0 0 -1.8512 1.4820 1.6034 C 0 0 0 0 0 0 -0.6479 2.4349 1.7091 C 0 0 2 0 0 0 -1.0124 3.4600 1.6258 H 0 0 0 0 0 0 0.3294 2.1809 0.5436 C 0 0 0 0 0 0 0.0672 2.2734 3.0587 C 0 0 0 0 0 0 0.5474 1.1812 3.3552 O 0 0 0 0 0 0 0.1048 3.3656 3.8429 N 0 0 0 0 0 0 0.6843 3.5398 5.1301 C 0 0 0 0 0 0 0.3120 4.6926 5.8526 C 0 0 0 0 0 0 0.8506 4.9489 7.1284 C 0 0 0 0 0 0 1.7834 4.0536 7.7059 C 0 0 0 0 0 0 2.1608 2.9093 6.9782 C 0 0 0 0 0 0 1.6241 2.6505 5.7028 C 0 0 0 0 0 0 2.3607 4.2218 8.9450 O 0 0 0 0 0 0 2.0088 5.3704 9.7067 C 0 0 0 0 0 0 2.7135 5.4071 11.0512 C 0 0 0 0 0 0 3.1180 4.2114 11.6831 C 0 0 0 0 0 0 3.7540 4.2522 12.9394 C 0 0 0 0 0 0 3.9834 5.4887 13.5731 C 0 0 0 0 0 0 3.5743 6.6841 12.9509 C 0 0 0 0 0 0 2.9383 6.6428 11.6944 C 0 0 0 0 0 0 2.8805 -6.6355 -3.1585 H 0 0 0 0 0 0 3.4184 -6.1875 -4.7856 H 0 0 0 0 0 0 4.5888 -6.7617 -3.5926 H 0 0 0 0 0 0 4.3237 -2.7917 -2.5364 H 0 0 0 0 0 0 0.9836 -1.9526 -4.0519 H 0 0 0 0 0 0 -0.0978 0.2392 -3.7263 H 0 0 0 0 0 0 3.1068 1.4846 -1.1400 H 0 0 0 0 0 0 4.2204 -0.7163 -1.4389 H 0 0 0 0 0 0 -2.0563 1.6987 -1.8597 H 0 0 0 0 0 0 -1.2676 0.4065 -0.9797 H 0 0 0 0 0 0 -2.9573 2.6801 0.1845 H 0 0 0 0 0 0 -3.3823 0.9873 0.1549 H 0 0 0 0 0 0 -2.5585 1.6695 2.4121 H 0 0 0 0 0 0 -1.5236 0.4462 1.7088 H 0 0 0 0 0 0 0.7861 1.1932 0.6299 H 0 0 0 0 0 0 1.1446 2.9047 0.5903 H 0 0 0 0 0 0 -0.3777 4.1696 3.4753 H 0 0 0 0 0 0 -0.3971 5.3939 5.4382 H 0 0 0 0 0 0 0.5308 5.8414 7.6432 H 0 0 0 0 0 0 2.8755 2.2206 7.4042 H 0 0 0 0 0 0 1.9584 1.7647 5.1849 H 0 0 0 0 0 0 2.2680 6.2731 9.1510 H 0 0 0 0 0 0 0.9338 5.3829 9.8928 H 0 0 0 0 0 0 2.9422 3.2593 11.2029 H 0 0 0 0 0 0 4.0650 3.3339 13.4161 H 0 0 0 0 0 0 4.4715 5.5197 14.5366 H 0 0 0 0 0 0 3.7479 7.6327 13.4380 H 0 0 0 0 0 0 2.6248 7.5636 11.2245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC00703647 > 19_R_22_21_18_20 > -1.07521 > 5.79542e-05 > 1 > 15_S_12_21_16 > 19_R_22_21_18_20 $$$$ ZINC00706294 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -13.4111 1.9287 6.5810 C 0 0 0 0 0 0 -12.6229 2.5219 5.4317 C 0 0 0 0 0 0 -12.0718 1.6812 4.4432 C 0 0 0 0 0 0 -11.3417 2.2328 3.3725 C 0 0 0 0 0 0 -11.1629 3.6295 3.2777 C 0 0 0 0 0 0 -11.7106 4.4677 4.2711 C 0 0 0 0 0 0 -12.4409 3.9171 5.3425 C 0 0 0 0 0 0 -10.3611 4.2327 2.1380 C 0 0 0 0 0 0 -10.2909 3.3681 1.0116 O 0 0 0 0 0 0 -9.4285 3.6989 -0.0102 C 0 0 0 0 0 0 -8.9039 5.0014 -0.1965 C 0 0 0 0 0 0 -8.0081 5.2672 -1.2479 C 0 0 0 0 0 0 -7.6175 4.2357 -2.1218 C 0 0 0 0 0 0 -8.1579 2.9427 -1.9553 C 0 0 0 0 0 0 -9.0633 2.6647 -0.9018 C 0 0 0 0 0 0 -9.6111 1.4190 -0.6748 O 0 0 0 0 0 0 -9.2308 0.3454 -1.5215 C 0 0 0 0 0 0 -6.6685 4.5260 -3.2096 C 0 0 0 0 0 0 -5.5742 3.8843 -3.4393 N 0 0 0 0 0 0 -5.1491 2.9384 -2.5618 N 0 0 0 0 0 0 -4.0341 2.2115 -2.7205 C 0 0 0 0 0 0 -3.3210 2.2624 -3.7200 O 0 0 0 0 0 0 -3.6423 1.2889 -1.5676 C 0 0 0 0 0 0 -2.7638 1.9804 -0.6274 N 0 0 0 0 0 0 -1.3788 2.0148 -0.7579 C 0 0 0 0 0 0 -0.4763 1.4781 -1.6959 C 0 0 0 0 0 0 0.9058 1.6934 -1.5233 C 0 0 0 0 0 0 1.3727 2.4396 -0.4212 C 0 0 0 0 0 0 0.4602 2.9815 0.5090 C 0 0 0 0 0 0 -0.9263 2.7791 0.3478 C 0 0 0 0 0 0 -1.9841 3.2158 1.1107 N 0 0 0 0 0 0 -3.0638 2.7314 0.4798 C 0 0 0 0 0 0 -4.4206 3.0356 1.0109 C 0 0 0 0 0 0 -4.7997 3.8705 2.1126 C 0 0 0 0 0 0 -6.0976 3.8809 2.2606 N 0 0 0 0 0 0 -6.5738 3.0429 1.2437 O 0 0 0 0 0 0 -5.5127 2.5437 0.4728 N 0 0 0 0 0 0 -3.9757 4.6139 2.9666 N 0 0 0 0 0 0 -13.0458 0.9319 6.8296 H 0 0 0 0 0 0 -13.3267 2.5495 7.4734 H 0 0 0 0 0 0 -14.4651 1.8519 6.3132 H 0 0 0 0 0 0 -12.2051 0.6105 4.4996 H 0 0 0 0 0 0 -10.9195 1.5806 2.6208 H 0 0 0 0 0 0 -11.5725 5.5373 4.2129 H 0 0 0 0 0 0 -12.8594 4.5705 6.0944 H 0 0 0 0 0 0 -9.3586 4.4525 2.5095 H 0 0 0 0 0 0 -10.8305 5.1738 1.8483 H 0 0 0 0 0 0 -9.1721 5.8142 0.4600 H 0 0 0 0 0 0 -7.6112 6.2653 -1.3692 H 0 0 0 0 0 0 -7.8638 2.1747 -2.6544 H 0 0 0 0 0 0 -9.7369 -0.5635 -1.1966 H 0 0 0 0 0 0 -9.5210 0.5315 -2.5564 H 0 0 0 0 0 0 -8.1569 0.1600 -1.4724 H 0 0 0 0 0 0 -6.9154 5.3584 -3.8696 H 0 0 0 0 0 0 -5.6934 2.8457 -1.7137 H 0 0 0 0 0 0 -3.1073 0.4335 -1.9809 H 0 0 0 0 0 0 -4.5094 0.8640 -1.0668 H 0 0 0 0 0 0 -0.8405 0.9253 -2.5497 H 0 0 0 0 0 0 1.6091 1.2919 -2.2413 H 0 0 0 0 0 0 2.4343 2.6041 -0.2944 H 0 0 0 0 0 0 0.8141 3.5606 1.3477 H 0 0 0 0 0 0 -2.9703 4.5096 2.8856 H 0 0 0 0 0 0 -4.3441 5.0536 3.7952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 32 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 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 33 37 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 38 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC00706294 > 51.4589 > 0.000102542 > 1 $$$$ ZINC00706294 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -14.1605 2.1908 6.5109 C 0 0 0 0 0 0 -13.1327 2.4986 5.4415 C 0 0 0 0 0 0 -13.0800 1.7213 4.2667 C 0 0 0 0 0 0 -12.1287 2.0103 3.2691 C 0 0 0 0 0 0 -11.2252 3.0822 3.4361 C 0 0 0 0 0 0 -11.2792 3.8563 4.6141 C 0 0 0 0 0 0 -12.2303 3.5679 5.6123 C 0 0 0 0 0 0 -10.1847 3.4013 2.3766 C 0 0 0 0 0 0 -10.4290 2.7264 1.1491 O 0 0 0 0 0 0 -9.5617 2.9205 0.0956 C 0 0 0 0 0 0 -8.4054 3.7350 0.1711 C 0 0 0 0 0 0 -7.5601 3.8769 -0.9433 C 0 0 0 0 0 0 -7.8516 3.2052 -2.1479 C 0 0 0 0 0 0 -9.0127 2.4119 -2.2342 C 0 0 0 0 0 0 -9.8698 2.2587 -1.1155 C 0 0 0 0 0 0 -11.0095 1.4818 -1.1281 O 0 0 0 0 0 0 -11.4088 0.8759 -2.3483 C 0 0 0 0 0 0 -6.9688 3.3351 -3.3202 C 0 0 0 0 0 0 -5.7007 3.0993 -3.3297 N 0 0 0 0 0 0 -5.1060 2.5696 -2.2297 N 0 0 0 0 0 0 -3.7926 2.3255 -2.1334 C 0 0 0 0 0 0 -2.9713 2.6215 -3.0000 O 0 0 0 0 0 0 -3.2947 1.6905 -0.8333 C 0 0 0 0 0 0 -2.2063 2.5012 -0.2477 N 0 0 0 0 0 0 -0.8921 2.2549 -0.6630 C 0 0 0 0 0 0 -0.3409 1.3295 -1.5472 C 0 0 0 0 0 0 1.0578 1.3692 -1.7315 C 0 0 0 0 0 0 1.8615 2.3023 -1.0422 C 0 0 0 0 0 0 1.2962 3.2421 -0.1503 C 0 0 0 0 0 0 -0.0881 3.1988 0.0116 C 0 0 0 0 0 0 -2.2439 3.5827 0.5927 C 0 0 0 0 0 0 -3.4027 4.2495 1.2125 C 0 0 0 0 0 0 -3.3996 5.3882 2.0679 C 0 0 0 0 0 0 -4.6149 5.6963 2.4254 N 0 0 0 0 0 0 -5.4215 4.7411 1.7847 O 0 0 0 0 0 0 -4.6371 3.8507 1.0311 N 0 0 0 0 0 0 -2.2834 6.1201 2.5041 N 0 0 0 0 0 0 -13.7949 2.4752 7.4980 H 0 0 0 0 0 0 -15.0824 2.7386 6.3147 H 0 0 0 0 0 0 -14.3923 1.1255 6.5331 H 0 0 0 0 0 0 -13.7695 0.9017 4.1231 H 0 0 0 0 0 0 -12.0996 1.4065 2.3731 H 0 0 0 0 0 0 -10.5923 4.6777 4.7547 H 0 0 0 0 0 0 -12.2656 4.1718 6.5078 H 0 0 0 0 0 0 -9.2088 3.1165 2.7725 H 0 0 0 0 0 0 -10.1841 4.4798 2.2107 H 0 0 0 0 0 0 -8.1467 4.2659 1.0740 H 0 0 0 0 0 0 -6.6897 4.5137 -0.8726 H 0 0 0 0 0 0 -9.2242 1.9130 -3.1678 H 0 0 0 0 0 0 -12.3466 0.3425 -2.1931 H 0 0 0 0 0 0 -11.5790 1.6200 -3.1276 H 0 0 0 0 0 0 -10.6714 0.1501 -2.6933 H 0 0 0 0 0 0 -7.4339 3.6503 -4.2553 H 0 0 0 0 0 0 -5.7296 2.3328 -1.4709 H 0 0 0 0 0 0 -2.9393 0.6793 -1.0307 H 0 0 0 0 0 0 -4.0979 1.5870 -0.1044 H 0 0 0 0 0 0 -0.9523 0.6324 -2.1042 H 0 0 0 0 0 0 1.5180 0.6742 -2.4253 H 0 0 0 0 0 0 2.9322 2.3014 -1.2145 H 0 0 0 0 0 0 1.9218 3.9614 0.3603 H 0 0 0 0 0 0 -2.4009 7.0827 2.2053 H 0 0 0 0 0 0 -2.3524 6.2235 3.5112 H 0 0 0 0 0 0 -0.9540 3.9838 0.7717 N 0 3 0 0 0 0 -0.7388 4.7778 1.3686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 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 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 31 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 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 63 2 0 0 0 32 36 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC00706294 > 70.9723 > 9.39909e-05 > 1 $$$$ ZINC00718344 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -4.3973 5.4634 -1.5388 C 0 0 0 0 0 0 -5.2080 4.6156 -0.5724 C 0 0 0 0 0 0 -6.5831 4.8919 -0.4148 C 0 0 0 0 0 0 -7.3650 4.1393 0.4822 C 0 0 0 0 0 0 -6.7948 3.0902 1.2345 C 0 0 0 0 0 0 -5.4227 2.8107 1.0707 C 0 0 0 0 0 0 -4.6291 3.5596 0.1791 C 0 0 0 0 0 0 -2.8760 3.1435 0.0803 S 0 0 0 0 0 0 -2.4405 3.2022 -1.3217 O 0 0 0 0 0 0 -2.6254 1.9429 0.8906 O 0 0 0 0 0 0 -2.1422 4.4539 0.8880 N 0 0 1 0 0 0 -2.2775 4.4874 2.3376 C 0 0 0 0 0 0 -0.9817 4.0309 2.9802 C 0 0 0 0 0 0 -0.9478 3.6126 4.3210 C 0 0 0 0 0 0 0.2785 3.1892 4.8608 C 0 0 0 0 0 0 1.4186 3.2078 4.0400 C 0 0 0 0 0 0 1.2857 3.6459 2.7116 C 0 0 0 0 0 0 0.1146 4.0569 2.1863 N 0 0 0 0 0 0 -7.5995 2.3160 2.1962 C 0 0 0 0 0 0 -8.7041 1.5011 1.8390 C 0 0 0 0 0 0 -9.1286 1.3245 0.4985 C 0 0 0 0 0 0 -10.2304 0.4967 0.2072 C 0 0 0 0 0 0 -10.9124 -0.1633 1.2470 C 0 0 0 0 0 0 -10.4962 0.0007 2.5833 C 0 0 0 0 0 0 -9.3893 0.8350 2.8867 C 0 0 0 0 0 0 -8.9156 1.0377 4.2089 C 0 0 0 0 0 0 -7.8453 1.8236 4.4691 N 0 0 0 0 0 0 -7.1976 2.4481 3.4820 N 0 0 0 0 0 0 -9.5372 0.4590 5.2569 N 0 0 0 0 0 0 -9.3639 0.4585 6.5922 C 0 0 0 0 0 0 -8.0835 0.3407 7.1724 C 0 0 0 0 0 0 -7.9322 0.3194 8.5721 C 0 0 0 0 0 0 -9.0657 0.4088 9.4170 C 0 0 0 0 0 0 -10.3412 0.5170 8.8298 C 0 0 0 0 0 0 -10.4934 0.5393 7.4304 C 0 0 0 0 0 0 -9.0118 0.3952 10.7932 O 0 0 0 0 0 0 -7.7360 0.3128 11.4113 C 0 0 0 0 0 0 -4.1209 4.8797 -2.4174 H 0 0 0 0 0 0 -4.9622 6.3311 -1.8797 H 0 0 0 0 0 0 -3.4849 5.8314 -1.0697 H 0 0 0 0 0 0 -7.0454 5.6925 -0.9748 H 0 0 0 0 0 0 -8.4128 4.3757 0.6049 H 0 0 0 0 0 0 -4.9727 2.0176 1.6508 H 0 0 0 0 0 0 -1.1281 4.3327 0.7708 H 0 0 0 0 0 0 -3.1068 3.8612 2.6695 H 0 0 0 0 0 0 -2.4880 5.5086 2.6543 H 0 0 0 0 0 0 -1.8450 3.6030 4.9228 H 0 0 0 0 0 0 0.3430 2.8542 5.8858 H 0 0 0 0 0 0 2.3785 2.8878 4.4167 H 0 0 0 0 0 0 2.1423 3.6713 2.0543 H 0 0 0 0 0 0 -8.6059 1.8108 -0.3119 H 0 0 0 0 0 0 -10.5501 0.3598 -0.8169 H 0 0 0 0 0 0 -11.7519 -0.8044 1.0146 H 0 0 0 0 0 0 -11.0206 -0.5339 3.3582 H 0 0 0 0 0 0 -10.4347 0.1057 4.9795 H 0 0 0 0 0 0 -7.2059 0.2678 6.5465 H 0 0 0 0 0 0 -6.9332 0.2332 8.9692 H 0 0 0 0 0 0 -11.2126 0.5858 9.4638 H 0 0 0 0 0 0 -11.4854 0.6282 7.0138 H 0 0 0 0 0 0 -7.8593 0.3254 12.4941 H 0 0 0 0 0 0 -7.2252 -0.6146 11.1486 H 0 0 0 0 0 0 -7.1066 1.1619 11.1414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 43 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 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 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 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 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 30 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC00718344 > -36.659 > 8.76216e-05 > 1 > 11_R_8_12_44 $$$$ ZINC00718867 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -6.9620 -1.3745 -0.2641 C 0 0 0 0 0 0 -6.4732 -0.3832 0.6276 O 0 0 0 0 0 0 -5.2080 0.1163 0.4127 C 0 0 0 0 0 0 -4.7287 1.0606 1.3404 C 0 0 0 0 0 0 -3.4451 1.6224 1.1998 C 0 0 0 0 0 0 -2.6082 1.2503 0.1272 C 0 0 0 0 0 0 -3.0925 0.3113 -0.8090 C 0 0 0 0 0 0 -4.3749 -0.2551 -0.6705 C 0 0 0 0 0 0 -1.2696 1.8563 -0.0155 C 0 0 0 0 0 0 -1.1853 3.2507 -0.2013 C 0 0 0 0 0 0 0.0681 3.8715 -0.3491 C 0 0 0 0 0 0 1.2136 3.1633 -0.3151 N 0 0 0 0 0 0 1.1495 1.8316 -0.1273 C 0 0 0 0 0 0 -0.0604 1.1190 0.0297 C 0 0 0 0 0 0 -0.0640 -0.3246 0.2483 C 0 0 0 0 0 0 -0.0730 -1.4691 0.4198 N 0 0 0 0 0 0 2.7310 1.0447 -0.1008 S 0 0 0 0 0 0 3.9489 2.3909 -0.1112 C 0 0 0 0 0 0 5.3395 1.8078 -0.0363 C 0 0 0 0 0 0 5.8259 1.6026 1.1822 N 0 0 0 0 0 0 7.0175 1.0553 1.1401 C 0 0 0 0 0 0 7.7339 0.7086 0.0949 N 0 0 0 0 0 0 7.1151 0.9735 -1.0494 C 0 0 0 0 0 0 5.9221 1.5305 -1.1958 N 0 0 0 0 0 0 7.7958 0.6468 -2.2196 N 0 0 0 0 0 0 7.3476 1.0539 -3.5518 C 0 0 0 0 0 0 8.1131 2.3154 -3.9904 C 0 0 0 0 0 0 9.5149 2.0478 -3.9858 O 0 0 0 0 0 0 9.9887 1.6357 -2.7039 C 0 0 0 0 0 0 9.2326 0.3713 -2.2561 C 0 0 0 0 0 0 7.5875 0.8205 2.3497 N 0 0 0 0 0 0 0.2128 5.3300 -0.5466 C 0 0 0 0 0 0 -0.7035 6.2380 0.0343 C 0 0 0 0 0 0 -0.5727 7.6276 -0.1593 C 0 0 0 0 0 0 0.4810 8.1330 -0.9421 C 0 0 0 0 0 0 1.4022 7.2463 -1.5282 C 0 0 0 0 0 0 1.2663 5.8581 -1.3303 C 0 0 0 0 0 0 -6.3268 -2.2614 -0.2618 H 0 0 0 0 0 0 -7.9586 -1.6826 0.0518 H 0 0 0 0 0 0 -7.0433 -0.9898 -1.2816 H 0 0 0 0 0 0 -5.3548 1.3532 2.1707 H 0 0 0 0 0 0 -3.0990 2.3428 1.9265 H 0 0 0 0 0 0 -2.4724 0.0162 -1.6432 H 0 0 0 0 0 0 -4.6952 -0.9731 -1.4097 H 0 0 0 0 0 0 -2.0909 3.8374 -0.2520 H 0 0 0 0 0 0 3.8378 2.9841 -1.0194 H 0 0 0 0 0 0 3.7728 3.0541 0.7363 H 0 0 0 0 0 0 7.5380 0.2421 -4.2542 H 0 0 0 0 0 0 6.2726 1.2314 -3.5890 H 0 0 0 0 0 0 7.8879 3.1560 -3.3318 H 0 0 0 0 0 0 7.8119 2.6085 -4.9963 H 0 0 0 0 0 0 9.8618 2.4417 -1.9791 H 0 0 0 0 0 0 11.0575 1.4320 -2.7702 H 0 0 0 0 0 0 9.6132 0.0283 -1.2940 H 0 0 0 0 0 0 9.4213 -0.4419 -2.9572 H 0 0 0 0 0 0 8.3573 0.1734 2.3568 H 0 0 0 0 0 0 6.9633 0.8290 3.1385 H 0 0 0 0 0 0 -1.5131 5.8711 0.6474 H 0 0 0 0 0 0 -1.2801 8.3062 0.2954 H 0 0 0 0 0 0 0.5836 9.1984 -1.0916 H 0 0 0 0 0 0 2.2137 7.6294 -2.1302 H 0 0 0 0 0 0 1.9789 5.1877 -1.7889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 32 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 3 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 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 31 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 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 29 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 31 56 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC00718867 > -235.206 > 0.000104468 > 1 $$$$ ZINC00719219 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 10.2115 12.5890 5.6141 C 0 0 0 0 0 0 9.0781 11.7341 5.6468 O 0 0 0 0 0 0 8.9912 10.7357 4.7018 C 0 0 0 0 0 0 7.8517 9.9099 4.7497 C 0 0 0 0 0 0 7.6779 8.8646 3.8232 C 0 0 0 0 0 0 8.6421 8.6313 2.8225 C 0 0 0 0 0 0 9.7959 9.4475 2.7757 C 0 0 0 0 0 0 9.9669 10.4927 3.7041 C 0 0 0 0 0 0 8.4075 7.5493 1.9357 N 0 0 0 0 0 0 8.8933 7.3265 0.7017 C 0 0 0 0 0 0 9.6489 8.1103 0.1272 O 0 0 0 0 0 0 8.4192 6.0288 -0.0216 C 0 0 0 0 0 0 9.3755 5.7621 -1.2445 C 0 0 0 0 0 0 9.1955 4.3912 -1.9333 C 0 0 0 0 0 0 9.3163 3.2312 -0.9402 C 0 0 0 0 0 0 8.3853 3.4436 0.2575 C 0 0 0 0 0 0 8.6703 4.8001 0.9240 C 0 0 0 0 0 0 6.9759 6.1977 -0.4409 N 0 0 0 0 0 0 6.6982 6.6276 -1.7781 C 0 0 0 0 0 0 7.0410 7.9351 -2.1888 C 0 0 0 0 0 0 6.7567 8.3695 -3.4974 C 0 0 0 0 0 0 6.1180 7.5039 -4.4191 C 0 0 0 0 0 0 5.7739 6.2036 -4.0022 C 0 0 0 0 0 0 6.0583 5.7643 -2.6959 C 0 0 0 0 0 0 5.8046 7.8455 -5.7160 O 0 0 0 0 0 0 6.1149 9.1594 -6.1558 C 0 0 0 0 0 0 5.9347 6.1743 0.4498 C 0 0 0 0 0 0 6.0984 6.0279 1.6641 O 0 0 0 0 0 0 4.4949 6.4050 -0.0460 C 0 0 0 0 0 0 3.2521 6.6000 1.2737 S 0 0 0 0 0 0 1.8361 6.7384 0.2548 C 0 0 0 0 0 0 0.6286 6.9804 0.8439 N 0 0 0 0 0 0 0.4855 7.0887 1.8368 H 0 0 0 0 0 0 -0.3101 7.0444 -0.1424 C 0 0 0 0 0 0 -1.6953 7.2609 -0.1835 C 0 0 0 0 0 0 -2.3015 7.2466 -1.4532 C 0 0 0 0 0 0 -1.4961 7.0192 -2.5920 C 0 0 0 0 0 0 -0.1599 6.8097 -2.5556 N 0 0 0 0 0 0 0.4064 6.8260 -1.3483 C 0 0 0 0 0 0 1.7512 6.6357 -1.0748 N 0 0 0 0 0 0 10.1299 13.3252 6.4136 H 0 0 0 0 0 0 11.1357 12.0316 5.7726 H 0 0 0 0 0 0 10.2737 13.1327 4.6705 H 0 0 0 0 0 0 7.1024 10.0824 5.5080 H 0 0 0 0 0 0 6.7925 8.2476 3.8844 H 0 0 0 0 0 0 10.5672 9.2850 2.0379 H 0 0 0 0 0 0 10.8607 11.0920 3.6281 H 0 0 0 0 0 0 7.6805 6.8964 2.2150 H 0 0 0 0 0 0 9.3140 6.5531 -1.9916 H 0 0 0 0 0 0 10.4096 5.8115 -0.8975 H 0 0 0 0 0 0 9.9435 4.2782 -2.7190 H 0 0 0 0 0 0 8.2337 4.3341 -2.4360 H 0 0 0 0 0 0 10.3478 3.1530 -0.5933 H 0 0 0 0 0 0 9.0861 2.2869 -1.4354 H 0 0 0 0 0 0 8.5312 2.6394 0.9798 H 0 0 0 0 0 0 7.3429 3.3873 -0.0581 H 0 0 0 0 0 0 9.7164 4.8080 1.2364 H 0 0 0 0 0 0 8.1277 4.8503 1.8649 H 0 0 0 0 0 0 7.5293 8.6163 -1.5059 H 0 0 0 0 0 0 7.0414 9.3742 -3.7690 H 0 0 0 0 0 0 5.2842 5.5369 -4.6970 H 0 0 0 0 0 0 5.7862 4.7592 -2.4072 H 0 0 0 0 0 0 5.5929 9.9118 -5.5631 H 0 0 0 0 0 0 7.1884 9.3491 -6.1182 H 0 0 0 0 0 0 5.7959 9.2766 -7.1914 H 0 0 0 0 0 0 4.2024 5.5564 -0.6638 H 0 0 0 0 0 0 4.4486 7.2998 -0.6676 H 0 0 0 0 0 0 -2.2724 7.4306 0.7133 H 0 0 0 0 0 0 -3.3659 7.4063 -1.5643 H 0 0 0 0 0 0 -1.9433 7.0045 -3.5762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 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 18 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 16 56 1 0 0 0 17 57 1 0 0 0 17 58 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 61 1 0 0 0 24 62 1 0 0 0 25 26 1 0 0 0 26 63 1 0 0 0 26 64 1 0 0 0 26 65 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 66 1 0 0 0 29 67 1 0 0 0 30 31 1 0 0 0 31 40 2 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 38 2 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 M END > ZINC00719219 > -3.0517 > 5.76135e-05 > 1 $$$$ ZINC00719219 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 10.4045 12.9076 5.1445 C 0 0 0 0 0 0 9.2311 12.1145 5.2460 O 0 0 0 0 0 0 9.1027 11.0346 4.4006 C 0 0 0 0 0 0 7.9244 10.2720 4.5146 C 0 0 0 0 0 0 7.7068 9.1514 3.6911 C 0 0 0 0 0 0 8.6656 8.7772 2.7286 C 0 0 0 0 0 0 9.8576 9.5296 2.6168 C 0 0 0 0 0 0 10.0724 10.6505 3.4422 C 0 0 0 0 0 0 8.3859 7.6268 1.9474 N 0 0 0 0 0 0 8.8663 7.2665 0.7442 C 0 0 0 0 0 0 9.6564 7.9593 0.1029 O 0 0 0 0 0 0 8.3390 5.9276 0.1433 C 0 0 0 0 0 0 9.2958 5.4993 -1.0324 C 0 0 0 0 0 0 9.0615 4.0768 -1.5874 C 0 0 0 0 0 0 9.1145 3.0155 -0.4841 C 0 0 0 0 0 0 8.1786 3.3862 0.6703 C 0 0 0 0 0 0 8.5188 4.7865 1.2076 C 0 0 0 0 0 0 6.9106 6.1234 -0.3132 N 0 0 0 0 0 0 6.6681 6.4284 -1.6909 C 0 0 0 0 0 0 7.0712 7.6730 -2.2240 C 0 0 0 0 0 0 6.8173 7.9870 -3.5727 C 0 0 0 0 0 0 6.1502 7.0618 -4.4129 C 0 0 0 0 0 0 5.7480 5.8242 -3.8746 C 0 0 0 0 0 0 6.0015 5.5053 -2.5277 C 0 0 0 0 0 0 5.8605 7.2872 -5.7404 O 0 0 0 0 0 0 6.2679 8.5207 -6.3139 C 0 0 0 0 0 0 5.8606 6.2437 0.5591 C 0 0 0 0 0 0 6.0016 6.2024 1.7841 O 0 0 0 0 0 0 4.4443 6.5132 0.0181 C 0 0 0 0 0 0 3.1850 6.8526 1.2929 S 0 0 0 0 0 0 1.7977 7.0794 0.2456 C 0 0 0 0 0 0 1.8111 6.9345 -1.0813 N 0 0 0 0 0 0 0.4379 7.5691 1.7500 H 0 0 0 0 0 0 0.5000 7.2206 -1.4217 C 0 0 0 0 0 0 -0.1760 7.2577 -2.6573 C 0 0 0 0 0 0 -1.5484 7.5934 -2.6592 C 0 0 0 0 0 0 -2.1986 7.8797 -1.4363 C 0 0 0 0 0 0 -1.5954 7.8582 -0.2249 N 0 0 0 0 0 0 -0.2757 7.5307 -0.2714 C 0 0 0 0 0 0 0.6146 7.4225 0.7728 N 0 0 0 0 0 0 10.3528 13.7207 5.8685 H 0 0 0 0 0 0 11.2996 12.3251 5.3665 H 0 0 0 0 0 0 10.4994 13.3542 4.1537 H 0 0 0 0 0 0 7.1790 10.5523 5.2441 H 0 0 0 0 0 0 6.7923 8.5859 3.8014 H 0 0 0 0 0 0 10.6251 9.2601 1.9068 H 0 0 0 0 0 0 10.9945 11.1968 3.3192 H 0 0 0 0 0 0 7.6287 7.0372 2.2816 H 0 0 0 0 0 0 9.2795 6.2153 -1.8538 H 0 0 0 0 0 0 10.3269 5.5363 -0.6750 H 0 0 0 0 0 0 9.8142 3.8537 -2.3445 H 0 0 0 0 0 0 8.1051 4.0139 -2.0995 H 0 0 0 0 0 0 10.1365 2.9251 -0.1127 H 0 0 0 0 0 0 8.8471 2.0386 -0.8891 H 0 0 0 0 0 0 8.2763 2.6505 1.4695 H 0 0 0 0 0 0 7.1389 3.3476 0.3431 H 0 0 0 0 0 0 9.5600 4.7766 1.5363 H 0 0 0 0 0 0 7.9668 4.9526 2.1294 H 0 0 0 0 0 0 7.5815 8.3974 -1.6045 H 0 0 0 0 0 0 7.1465 8.9478 -3.9376 H 0 0 0 0 0 0 5.2390 5.1118 -4.5072 H 0 0 0 0 0 0 5.6853 4.5459 -2.1439 H 0 0 0 0 0 0 5.7897 9.3674 -5.8195 H 0 0 0 0 0 0 7.3512 8.6414 -6.2722 H 0 0 0 0 0 0 5.9744 8.5438 -7.3633 H 0 0 0 0 0 0 4.1177 5.6451 -0.5534 H 0 0 0 0 0 0 4.4650 7.3702 -0.6560 H 0 0 0 0 0 0 0.3538 7.0339 -3.5708 H 0 0 0 0 0 0 -2.1023 7.6328 -3.5873 H 0 0 0 0 0 0 -3.2489 8.1374 -1.4312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 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 18 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 16 56 1 0 0 0 17 57 1 0 0 0 17 58 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 61 1 0 0 0 24 62 1 0 0 0 25 26 1 0 0 0 26 63 1 0 0 0 26 64 1 0 0 0 26 65 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 66 1 0 0 0 29 67 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 40 1 0 0 0 32 34 1 0 0 0 33 40 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 38 2 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 M END > ZINC00719219 > -3.23556 > 6.70869e-05 > 1 $$$$ ZINC00722294 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 3.3031 0.0306 -3.5789 C 0 0 0 0 0 0 2.2041 0.9709 -3.1295 C 0 0 0 0 0 0 1.4964 0.7173 -1.9379 C 0 0 0 0 0 0 0.4746 1.5924 -1.5225 C 0 0 0 0 0 0 0.1519 2.7331 -2.2875 C 0 0 0 0 0 0 0.8562 2.9766 -3.4908 C 0 0 0 0 0 0 1.8780 2.1009 -3.9056 C 0 0 0 0 0 0 -0.9020 3.5564 -1.8104 N 0 0 0 0 0 0 -1.2089 4.8331 -2.1097 C 0 0 0 0 0 0 -0.5485 5.5274 -2.8825 O 0 0 0 0 0 0 -2.4386 5.4752 -1.4193 C 0 0 1 0 0 0 -2.9578 5.8929 -2.2827 H 0 0 0 0 0 0 -3.3663 4.4596 -0.8060 C 0 0 0 0 0 0 -4.6657 4.2213 -1.2992 C 0 0 0 0 0 0 -5.4957 3.2861 -0.6588 C 0 0 0 0 0 0 -5.0020 2.6129 0.4685 C 0 0 0 0 0 0 -3.7027 2.9053 0.9063 C 0 0 0 0 0 0 -2.9031 3.7957 0.2842 N 0 0 0 0 0 0 -2.1266 6.5414 -0.4385 N 0 0 0 0 0 0 -1.0668 6.2687 0.5661 C 0 0 0 0 0 0 -0.0006 7.3476 0.7227 C 0 0 0 0 0 0 0.2880 7.8826 1.9967 C 0 0 0 0 0 0 1.2619 8.8894 2.1389 C 0 0 0 0 0 0 1.9601 9.3593 1.0100 C 0 0 0 0 0 0 1.6839 8.8208 -0.2614 C 0 0 0 0 0 0 0.7074 7.8166 -0.4051 C 0 0 0 0 0 0 -2.7679 7.7327 -0.5520 C 0 0 0 0 0 0 -3.4234 8.0640 -1.5408 O 0 0 0 0 0 0 -2.7557 8.6691 0.6244 C 0 0 0 0 0 0 -2.3206 9.9998 0.4560 C 0 0 0 0 0 0 -2.2899 10.8831 1.5522 C 0 0 0 0 0 0 -2.7031 10.4523 2.8307 C 0 0 0 0 0 0 -3.1893 9.1324 2.9883 C 0 0 0 0 0 0 -3.2191 8.2502 1.8912 C 0 0 0 0 0 0 -2.6470 11.3976 3.8899 N 0 0 0 0 0 0 -2.5935 11.1776 5.2146 C 0 0 0 0 0 0 -2.5706 10.0689 5.7426 O 0 0 0 0 0 0 -2.5378 12.4207 6.0918 C 0 0 0 0 0 0 2.8927 -0.7469 -4.2235 H 0 0 0 0 0 0 4.0714 0.5686 -4.1353 H 0 0 0 0 0 0 3.7815 -0.4476 -2.7238 H 0 0 0 0 0 0 1.7339 -0.1487 -1.3372 H 0 0 0 0 0 0 -0.0552 1.3812 -0.6051 H 0 0 0 0 0 0 0.6267 3.8258 -4.1167 H 0 0 0 0 0 0 2.4076 2.3031 -4.8253 H 0 0 0 0 0 0 -1.4737 3.1700 -1.0664 H 0 0 0 0 0 0 -5.0331 4.7630 -2.1602 H 0 0 0 0 0 0 -6.4946 3.0942 -1.0231 H 0 0 0 0 0 0 -5.6092 1.8899 0.9930 H 0 0 0 0 0 0 -3.2892 2.4085 1.7716 H 0 0 0 0 0 0 -1.5525 6.1021 1.5275 H 0 0 0 0 0 0 -0.5398 5.3355 0.3761 H 0 0 0 0 0 0 -0.2479 7.5390 2.8701 H 0 0 0 0 0 0 1.4699 9.3019 3.1155 H 0 0 0 0 0 0 2.7085 10.1305 1.1194 H 0 0 0 0 0 0 2.2211 9.1763 -1.1287 H 0 0 0 0 0 0 0.5057 7.4105 -1.3866 H 0 0 0 0 0 0 -1.9877 10.3354 -0.5161 H 0 0 0 0 0 0 -1.9306 11.8901 1.3995 H 0 0 0 0 0 0 -3.5492 8.7775 3.9427 H 0 0 0 0 0 0 -3.5955 7.2468 2.0290 H 0 0 0 0 0 0 -2.5790 12.3615 3.6072 H 0 0 0 0 0 0 -1.6338 12.9940 5.8867 H 0 0 0 0 0 0 -3.4073 13.0540 5.9163 H 0 0 0 0 0 0 -2.5298 12.1404 7.1456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 27 28 2 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 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC00722294 > 11_R_19_9_13_12 > -26.1346 > 0.0001004 > 1 > 11_R_19_9_13_12 $$$$ ZINC00722295 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 8.3269 7.0771 0.9759 C 0 0 0 0 0 0 7.6331 5.9347 0.2637 C 0 0 0 0 0 0 8.2878 4.6967 0.1064 C 0 0 0 0 0 0 7.6452 3.6327 -0.5555 C 0 0 0 0 0 0 6.3345 3.7960 -1.0626 C 0 0 0 0 0 0 5.6910 5.0423 -0.9155 C 0 0 0 0 0 0 6.3332 6.1055 -0.2526 C 0 0 0 0 0 0 5.6271 2.7767 -1.7509 N 0 0 0 0 0 0 5.7558 1.4402 -1.6805 C 0 0 0 0 0 0 6.6146 0.8759 -0.9990 O 0 0 0 0 0 0 4.7725 0.5495 -2.4799 C 0 0 2 0 0 0 5.5088 -0.0948 -2.9627 H 0 0 0 0 0 0 4.0450 1.2406 -3.6112 C 0 0 0 0 0 0 4.0393 0.7094 -4.9180 C 0 0 0 0 0 0 3.3160 1.3522 -5.9358 C 0 0 0 0 0 0 2.6014 2.5162 -5.6173 C 0 0 0 0 0 0 2.6398 2.9813 -4.2957 C 0 0 0 0 0 0 3.3374 2.3641 -3.3206 N 0 0 0 0 0 0 3.8548 -0.2806 -1.6550 N 0 0 0 0 0 0 2.7453 0.3886 -0.9255 C 0 0 0 0 0 0 3.1289 1.4520 0.0962 C 0 0 0 0 0 0 2.5095 2.7194 0.0445 C 0 0 0 0 0 0 2.8559 3.7203 0.9724 C 0 0 0 0 0 0 3.8239 3.4596 1.9603 C 0 0 0 0 0 0 4.4383 2.1950 2.0240 C 0 0 0 0 0 0 4.0866 1.1918 1.1008 C 0 0 0 0 0 0 3.8487 -1.6221 -1.8675 C 0 0 0 0 0 0 4.4365 -2.1637 -2.8047 O 0 0 0 0 0 0 3.0914 -2.5092 -0.9178 C 0 0 0 0 0 0 3.3840 -2.5154 0.4633 C 0 0 0 0 0 0 2.6728 -3.3589 1.3385 C 0 0 0 0 0 0 1.6632 -4.2139 0.8478 C 0 0 0 0 0 0 1.3985 -4.2364 -0.5425 C 0 0 0 0 0 0 2.1123 -3.3934 -1.4163 C 0 0 0 0 0 0 0.9983 -5.0481 1.7872 N 0 0 0 0 0 0 -0.1965 -5.6545 1.6821 C 0 0 0 0 0 0 -0.9508 -5.5588 0.7179 O 0 0 0 0 0 0 -0.6212 -6.4953 2.8782 C 0 0 0 0 0 0 8.9025 7.6694 0.2644 H 0 0 0 0 0 0 7.6025 7.7311 1.4622 H 0 0 0 0 0 0 9.0071 6.7020 1.7411 H 0 0 0 0 0 0 9.2873 4.5544 0.4905 H 0 0 0 0 0 0 8.1770 2.6999 -0.6676 H 0 0 0 0 0 0 4.6914 5.1863 -1.2988 H 0 0 0 0 0 0 5.8221 7.0506 -0.1422 H 0 0 0 0 0 0 4.7991 3.0617 -2.2675 H 0 0 0 0 0 0 4.5818 -0.2006 -5.1379 H 0 0 0 0 0 0 3.3054 0.9548 -6.9404 H 0 0 0 0 0 0 2.0301 3.0402 -6.3691 H 0 0 0 0 0 0 2.0987 3.8713 -4.0103 H 0 0 0 0 0 0 2.0999 -0.3028 -0.3868 H 0 0 0 0 0 0 2.0723 0.8233 -1.6637 H 0 0 0 0 0 0 1.7742 2.9353 -0.7174 H 0 0 0 0 0 0 2.3858 4.6913 0.9215 H 0 0 0 0 0 0 4.1017 4.2307 2.6640 H 0 0 0 0 0 0 5.1911 1.9977 2.7733 H 0 0 0 0 0 0 4.5883 0.2385 1.1507 H 0 0 0 0 0 0 4.1636 -1.8806 0.8555 H 0 0 0 0 0 0 2.9118 -3.3393 2.3919 H 0 0 0 0 0 0 0.6590 -4.9019 -0.9632 H 0 0 0 0 0 0 1.9050 -3.4264 -2.4768 H 0 0 0 0 0 0 1.4638 -5.1628 2.6724 H 0 0 0 0 0 0 -0.7242 -5.8730 3.7669 H 0 0 0 0 0 0 -1.5832 -6.9709 2.6840 H 0 0 0 0 0 0 0.1099 -7.2790 3.0760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 27 28 2 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 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC00722295 > 11_S_19_9_13_12 > -17.6757 > 5.50315e-05 > 1 > 11_S_19_9_13_12 $$$$ ZINC00725610 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 6.4333 -12.2104 -2.7636 C 0 0 0 0 0 0 5.2525 -12.9550 -2.5061 O 0 0 0 0 0 0 4.0771 -12.2680 -2.2805 C 0 0 0 0 0 0 3.9858 -10.8562 -2.2442 C 0 0 0 0 0 0 2.7508 -10.2129 -2.0090 C 0 0 0 0 0 0 1.5921 -10.9993 -1.8067 C 0 0 0 0 0 0 1.6614 -12.4130 -1.8385 C 0 0 0 0 0 0 2.9080 -13.0336 -2.0729 C 0 0 0 0 0 0 2.9751 -14.4019 -2.1177 O 0 0 0 0 0 0 3.3495 -14.9807 -0.8798 C 0 0 0 0 0 0 0.5738 -13.2400 -1.6441 O 0 0 0 0 0 0 -0.7041 -12.6505 -1.4599 C 0 0 0 0 0 0 2.7069 -8.7221 -1.9827 C 0 0 0 0 0 0 3.7027 -8.0166 -2.1589 O 0 0 0 0 0 0 1.4629 -8.2353 -1.7458 O 0 0 0 0 0 0 1.2341 -6.8817 -1.7034 C 0 0 0 0 0 0 1.3946 -6.0688 -2.8478 C 0 0 0 0 0 0 1.1251 -4.6876 -2.7825 C 0 0 0 0 0 0 0.6788 -4.1011 -1.5784 C 0 0 0 0 0 0 0.5020 -4.9211 -0.4398 C 0 0 0 0 0 0 0.7734 -6.3019 -0.5046 C 0 0 0 0 0 0 0.4061 -2.6556 -1.5392 C 0 0 0 0 0 0 -0.0162 -2.0686 -0.4768 N 0 0 0 0 0 0 -0.2328 -0.7337 -0.5531 N 0 0 0 0 0 0 -0.7204 0.0191 0.4456 C 0 0 0 0 0 0 -1.0660 -0.4374 1.5372 O 0 0 0 0 0 0 -0.8919 1.5297 0.1988 C 0 0 1 0 0 0 -0.1753 2.0427 0.8419 H 0 0 0 0 0 0 -0.6185 1.9290 -1.2522 C 0 0 0 0 0 0 -1.6532 1.9043 -2.2142 C 0 0 0 0 0 0 -1.3866 2.2436 -3.5547 C 0 0 0 0 0 0 -0.0843 2.6125 -3.9423 C 0 0 0 0 0 0 0.9504 2.6464 -2.9879 C 0 0 0 0 0 0 0.6841 2.3076 -1.6470 C 0 0 0 0 0 0 -2.1826 1.8930 0.6392 O 0 0 0 0 0 0 6.7042 -11.5852 -1.9118 H 0 0 0 0 0 0 7.2594 -12.8987 -2.9422 H 0 0 0 0 0 0 6.3264 -11.5871 -3.6524 H 0 0 0 0 0 0 4.8616 -10.2433 -2.3966 H 0 0 0 0 0 0 0.6485 -10.5093 -1.6262 H 0 0 0 0 0 0 3.3661 -16.0662 -0.9748 H 0 0 0 0 0 0 4.3441 -14.6555 -0.5717 H 0 0 0 0 0 0 2.6381 -14.7229 -0.0939 H 0 0 0 0 0 0 -1.4495 -13.4381 -1.3508 H 0 0 0 0 0 0 -0.7352 -12.0407 -0.5561 H 0 0 0 0 0 0 -0.9910 -12.0426 -2.3190 H 0 0 0 0 0 0 1.7334 -6.5031 -3.7774 H 0 0 0 0 0 0 1.2636 -4.0827 -3.6671 H 0 0 0 0 0 0 0.1556 -4.4959 0.4922 H 0 0 0 0 0 0 0.6301 -6.9159 0.3726 H 0 0 0 0 0 0 0.5734 -2.0825 -2.4531 H 0 0 0 0 0 0 -0.0328 -0.2823 -1.4357 H 0 0 0 0 0 0 -2.6566 1.6276 -1.9203 H 0 0 0 0 0 0 -2.1843 2.2272 -4.2836 H 0 0 0 0 0 0 0.1182 2.8786 -4.9699 H 0 0 0 0 0 0 1.9476 2.9389 -3.2845 H 0 0 0 0 0 0 1.4855 2.3403 -0.9223 H 0 0 0 0 0 0 -2.3184 1.3863 1.4322 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 40 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 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 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 27 35 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC00725610 > 27_R_35_25_29_28 > 47.4127 > 0.000130016 > 1 > 27_R_35_25_29_28 $$$$ ZINC00725612 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 3.6064 1.9724 -4.7977 C 0 0 0 0 0 0 3.5774 2.4315 -3.4548 O 0 0 0 0 0 0 3.3004 1.5225 -2.4540 C 0 0 0 0 0 0 2.9985 0.1602 -2.6905 C 0 0 0 0 0 0 2.7250 -0.7205 -1.6209 C 0 0 0 0 0 0 2.7543 -0.2250 -0.2960 C 0 0 0 0 0 0 3.0534 1.1344 -0.0373 C 0 0 0 0 0 0 3.3211 1.9965 -1.1232 C 0 0 0 0 0 0 3.6244 3.3099 -0.8739 O 0 0 0 0 0 0 2.5012 4.1680 -0.9720 C 0 0 0 0 0 0 3.0935 1.6850 1.2275 O 0 0 0 0 0 0 2.8805 0.8367 2.3452 C 0 0 0 0 0 0 2.4147 -2.1480 -1.9227 C 0 0 0 0 0 0 2.3854 -2.6021 -3.0686 O 0 0 0 0 0 0 2.1718 -2.8819 -0.8076 O 0 0 0 0 0 0 1.8844 -4.2222 -0.8954 C 0 0 0 0 0 0 0.6359 -4.6857 -0.4348 C 0 0 0 0 0 0 0.3236 -6.0584 -0.4840 C 0 0 0 0 0 0 1.2615 -6.9900 -0.9867 C 0 0 0 0 0 0 2.5173 -6.5248 -1.4332 C 0 0 0 0 0 0 2.8304 -5.1521 -1.3819 C 0 0 0 0 0 0 0.9615 -8.4291 -1.0527 C 0 0 0 0 0 0 -0.1530 -8.9145 -0.6357 N 0 0 0 0 0 0 -0.3242 -10.2535 -0.7473 N 0 0 0 0 0 0 -1.4410 -10.9122 -0.3996 C 0 0 0 0 0 0 -2.4541 -10.3569 0.0299 O 0 0 0 0 0 0 -1.4687 -12.4412 -0.5825 C 0 0 2 0 0 0 -1.5112 -12.8823 0.4145 H 0 0 0 0 0 0 -0.2283 -12.9760 -1.3002 C 0 0 0 0 0 0 -0.1879 -13.0514 -2.7106 C 0 0 0 0 0 0 0.9693 -13.5156 -3.3653 C 0 0 0 0 0 0 2.0930 -13.9103 -2.6145 C 0 0 0 0 0 0 2.0575 -13.8449 -1.2085 C 0 0 0 0 0 0 0.9003 -13.3809 -0.5531 C 0 0 0 0 0 0 -2.6737 -12.7738 -1.2374 O 0 0 0 0 0 0 3.8593 2.8037 -5.4555 H 0 0 0 0 0 0 4.3626 1.1990 -4.9391 H 0 0 0 0 0 0 2.6335 1.5903 -5.1095 H 0 0 0 0 0 0 2.9724 -0.2318 -3.6962 H 0 0 0 0 0 0 2.5446 -0.8963 0.5216 H 0 0 0 0 0 0 2.8021 5.1902 -0.7434 H 0 0 0 0 0 0 2.0786 4.1596 -1.9775 H 0 0 0 0 0 0 1.7234 3.8802 -0.2632 H 0 0 0 0 0 0 1.8797 0.4032 2.3316 H 0 0 0 0 0 0 3.6223 0.0381 2.3876 H 0 0 0 0 0 0 2.9733 1.4205 3.2609 H 0 0 0 0 0 0 -0.0899 -3.9867 -0.0454 H 0 0 0 0 0 0 -0.6436 -6.3912 -0.1327 H 0 0 0 0 0 0 3.2515 -7.2173 -1.8189 H 0 0 0 0 0 0 3.7968 -4.8122 -1.7257 H 0 0 0 0 0 0 1.7237 -9.0877 -1.4733 H 0 0 0 0 0 0 0.4373 -10.7855 -1.1472 H 0 0 0 0 0 0 -1.0506 -12.7551 -3.2917 H 0 0 0 0 0 0 0.9908 -13.5749 -4.4442 H 0 0 0 0 0 0 2.9783 -14.2723 -3.1175 H 0 0 0 0 0 0 2.9172 -14.1573 -0.6327 H 0 0 0 0 0 0 0.8832 -13.3381 0.5269 H 0 0 0 0 0 0 -3.3239 -12.1945 -0.8558 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 40 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 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 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 27 35 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC00725612 > 27_S_35_25_29_28 > 47.4661 > 8.43151e-05 > 1 > 27_S_35_25_29_28 $$$$ ZINC00725787 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.8413 -11.2436 3.1832 C 0 0 0 0 0 0 -4.9499 -10.9820 1.7925 O 0 0 0 0 0 0 -4.7035 -9.7020 1.3409 C 0 0 0 0 0 0 -4.3300 -8.6305 2.1894 C 0 0 0 0 0 0 -4.0903 -7.3493 1.6606 C 0 0 0 0 0 0 -4.2134 -7.1173 0.2758 C 0 0 0 0 0 0 -4.5935 -8.1792 -0.5696 C 0 0 0 0 0 0 -4.8404 -9.4733 -0.0480 C 0 0 0 0 0 0 -5.2100 -10.5504 -0.8271 O 0 0 0 0 0 0 -5.4427 -10.3372 -2.2112 C 0 0 0 0 0 0 -3.9511 -5.7979 -0.2997 C 0 0 0 0 0 0 -4.7209 -5.2571 -1.2553 N 0 0 0 0 0 0 -4.1724 -4.0185 -1.5616 N 0 0 0 0 0 0 -3.0984 -3.8926 -0.7803 C 0 0 0 0 0 0 -2.9358 -4.9669 0.0064 N 0 0 0 0 0 0 -1.8750 -5.1946 0.9130 C 0 0 0 0 0 0 -0.9628 -6.2470 0.6806 C 0 0 0 0 0 0 0.1005 -6.4698 1.5768 C 0 0 0 0 0 0 0.2574 -5.6411 2.7047 C 0 0 0 0 0 0 -0.6520 -4.5923 2.9402 C 0 0 0 0 0 0 -1.7192 -4.3702 2.0489 C 0 0 0 0 0 0 -2.0078 -2.5102 -0.7704 S 0 0 0 0 0 0 -2.3217 -1.8716 -2.4543 C 0 0 0 0 0 0 -1.3067 -0.8253 -2.9198 C 0 0 0 0 0 0 -1.3555 -0.3897 -4.0677 O 0 0 0 0 0 0 -0.3906 -0.4432 -2.0186 N 0 0 0 0 0 0 0.6362 0.4158 -2.2386 N 0 0 0 0 0 0 1.4998 0.6138 -1.3009 C 0 0 0 0 0 0 1.5491 -0.0984 -0.0074 C 0 0 0 0 0 0 1.5012 -1.5100 0.0601 C 0 0 0 0 0 0 1.5260 -2.1628 1.3059 C 0 0 0 0 0 0 1.6133 -1.4065 2.4873 C 0 0 0 0 0 0 1.6872 -0.0009 2.4447 C 0 0 0 0 0 0 1.6595 0.6491 1.1853 C 0 0 0 0 0 0 1.7782 0.6466 3.6597 O 0 0 0 0 0 0 1.8463 2.0655 3.6565 C 0 0 0 0 0 0 1.6310 -2.0216 3.7005 O 0 0 0 0 0 0 -3.8288 -11.0612 3.5455 H 0 0 0 0 0 0 -5.5472 -10.6431 3.7584 H 0 0 0 0 0 0 -5.0733 -12.2921 3.3696 H 0 0 0 0 0 0 -4.2209 -8.7652 3.2542 H 0 0 0 0 0 0 -3.8132 -6.5453 2.3264 H 0 0 0 0 0 0 -4.6874 -7.9728 -1.6249 H 0 0 0 0 0 0 -4.5341 -10.0186 -2.7237 H 0 0 0 0 0 0 -5.7671 -11.2719 -2.6684 H 0 0 0 0 0 0 -6.2298 -9.6000 -2.3755 H 0 0 0 0 0 0 -1.0731 -6.8855 -0.1845 H 0 0 0 0 0 0 0.7991 -7.2743 1.3969 H 0 0 0 0 0 0 1.0793 -5.8034 3.3881 H 0 0 0 0 0 0 -0.5202 -3.9489 3.7990 H 0 0 0 0 0 0 -2.4068 -3.5574 2.2346 H 0 0 0 0 0 0 -3.3228 -1.4421 -2.5003 H 0 0 0 0 0 0 -2.2962 -2.6998 -3.1634 H 0 0 0 0 0 0 -0.4379 -0.8572 -1.0970 H 0 0 0 0 0 0 2.2550 1.3829 -1.4673 H 0 0 0 0 0 0 1.4447 -2.1004 -0.8440 H 0 0 0 0 0 0 1.4782 -3.2411 1.3552 H 0 0 0 0 0 0 1.7054 1.7251 1.1138 H 0 0 0 0 0 0 0.9537 2.5069 3.2109 H 0 0 0 0 0 0 1.9134 2.4255 4.6832 H 0 0 0 0 0 0 2.7299 2.4215 3.1249 H 0 0 0 0 0 0 1.7215 -1.3567 4.3707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 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 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC00725787 > 24.5922 > 8.8942e-05 > 1 $$$$ ZINC00725788 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.8198 0.7993 4.6882 C 0 0 0 0 0 0 4.5391 -0.5888 4.7811 O 0 0 0 0 0 0 3.5932 -1.1287 3.9345 C 0 0 0 0 0 0 2.9015 -0.3776 2.9521 C 0 0 0 0 0 0 1.9505 -0.9938 2.1187 C 0 0 0 0 0 0 1.6783 -2.3707 2.2477 C 0 0 0 0 0 0 2.3579 -3.1185 3.2303 C 0 0 0 0 0 0 3.3159 -2.5082 4.0773 C 0 0 0 0 0 0 4.0150 -3.1903 5.0518 O 0 0 0 0 0 0 3.6912 -4.5519 5.2898 C 0 0 0 0 0 0 0.7072 -3.0381 1.3805 C 0 0 0 0 0 0 -0.1837 -3.9273 1.8403 N 0 0 0 0 0 0 -0.9238 -4.3554 0.7469 N 0 0 0 0 0 0 -0.4291 -3.7074 -0.3100 C 0 0 0 0 0 0 0.5732 -2.8899 0.0480 N 0 0 0 0 0 0 1.3530 -2.0808 -0.8076 C 0 0 0 0 0 0 0.7699 -0.9764 -1.4661 C 0 0 0 0 0 0 1.5543 -0.1619 -2.3057 C 0 0 0 0 0 0 2.9216 -0.4470 -2.4876 C 0 0 0 0 0 0 3.5057 -1.5478 -1.8310 C 0 0 0 0 0 0 2.7234 -2.3650 -0.9921 C 0 0 0 0 0 0 -0.9820 -3.9050 -1.9750 S 0 0 0 0 0 0 -2.4616 -4.9319 -1.6649 C 0 0 0 0 0 0 -3.2676 -5.2849 -2.9148 C 0 0 0 0 0 0 -4.3941 -5.7618 -2.7946 O 0 0 0 0 0 0 -2.6859 -5.0569 -4.1025 N 0 0 0 0 0 0 -3.2596 -5.3186 -5.3013 N 0 0 0 0 0 0 -2.5786 -5.0377 -6.3540 C 0 0 0 0 0 0 -3.0982 -5.2765 -7.7103 C 0 0 0 0 0 0 -4.3839 -5.8255 -7.9231 C 0 0 0 0 0 0 -4.8555 -6.0427 -9.2309 C 0 0 0 0 0 0 -4.0440 -5.7123 -10.3297 C 0 0 0 0 0 0 -2.7602 -5.1650 -10.1444 C 0 0 0 0 0 0 -2.2923 -4.9489 -8.8241 C 0 0 0 0 0 0 -2.0437 -4.8758 -11.2880 O 0 0 0 0 0 0 -0.7419 -4.3277 -11.1409 C 0 0 0 0 0 0 -4.4871 -5.9169 -11.5992 O 0 0 0 0 0 0 3.9329 1.4003 4.8931 H 0 0 0 0 0 0 5.5739 1.0626 5.4298 H 0 0 0 0 0 0 5.2178 1.0610 3.7070 H 0 0 0 0 0 0 3.0822 0.6774 2.8178 H 0 0 0 0 0 0 1.4296 -0.4010 1.3815 H 0 0 0 0 0 0 2.1251 -4.1692 3.3128 H 0 0 0 0 0 0 2.6430 -4.6711 5.5677 H 0 0 0 0 0 0 3.9086 -5.1714 4.4189 H 0 0 0 0 0 0 4.2950 -4.9247 6.1171 H 0 0 0 0 0 0 -0.2784 -0.7505 -1.3301 H 0 0 0 0 0 0 1.1069 0.6827 -2.8098 H 0 0 0 0 0 0 3.5235 0.1794 -3.1310 H 0 0 0 0 0 0 4.5552 -1.7650 -1.9693 H 0 0 0 0 0 0 3.1802 -3.2055 -0.4888 H 0 0 0 0 0 0 -2.1626 -5.8624 -1.1816 H 0 0 0 0 0 0 -3.1207 -4.4093 -0.9707 H 0 0 0 0 0 0 -1.7617 -4.6499 -4.1131 H 0 0 0 0 0 0 -1.5800 -4.6072 -6.2608 H 0 0 0 0 0 0 -5.0175 -6.0839 -7.0857 H 0 0 0 0 0 0 -5.8381 -6.4622 -9.3908 H 0 0 0 0 0 0 -1.3136 -4.5309 -8.6476 H 0 0 0 0 0 0 -0.7697 -3.3670 -10.6249 H 0 0 0 0 0 0 -0.0808 -5.0088 -10.6033 H 0 0 0 0 0 0 -0.3088 -4.1590 -12.1268 H 0 0 0 0 0 0 -3.8125 -5.6396 -12.2042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 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 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC00725788 > 22.885 > 8.71912e-05 > 1 $$$$ ZINC00735578 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -7.5344 6.3966 1.7275 C 0 0 0 0 0 0 -7.8824 5.7609 0.3736 C 0 0 0 0 0 0 -7.2075 4.3902 0.1956 C 0 0 0 0 0 0 -7.5472 3.7762 -1.1719 C 0 0 0 0 0 0 -7.1940 4.6839 -2.2630 N 0 0 0 0 0 0 -7.7970 6.0136 -2.1583 C 0 0 0 0 0 0 -7.4946 6.6742 -0.8019 C 0 0 0 0 0 0 -6.8469 4.2097 -3.4842 C 0 0 0 0 0 0 -7.7329 3.3013 -4.1043 C 0 0 0 0 0 0 -7.4679 2.7791 -5.3814 C 0 0 0 0 0 0 -6.2984 3.1618 -6.0721 C 0 0 0 0 0 0 -5.4082 4.0618 -5.4561 C 0 0 0 0 0 0 -5.6494 4.5919 -4.1677 C 0 0 0 0 0 0 -4.6061 5.5325 -3.6068 C 0 0 0 0 0 0 -3.8543 6.1552 -4.3560 O 0 0 0 0 0 0 -4.5116 5.5757 -2.2724 N 0 0 0 0 0 0 -3.5273 6.2311 -1.4109 C 0 0 0 0 0 0 -2.0761 6.2601 -1.8806 C 0 0 0 0 0 0 -1.4530 5.1223 -2.4296 C 0 0 0 0 0 0 -0.1051 5.2066 -2.8169 C 0 0 0 0 0 0 0.5680 6.4269 -2.6410 C 0 0 0 0 0 0 -0.0125 7.5180 -2.1072 N 0 0 0 0 0 0 -1.3072 7.4329 -1.7459 C 0 0 0 0 0 0 -5.9464 2.6959 -7.3666 N 0 0 0 0 0 0 -6.5797 1.8637 -8.2085 C 0 0 0 0 0 0 -7.6507 1.3039 -7.9849 O 0 0 0 0 0 0 -5.8631 1.6261 -9.5397 C 0 0 0 0 0 0 -4.6538 2.3816 -9.5680 O 0 0 0 0 0 0 -3.9270 2.2163 -10.7748 C 0 0 0 0 0 0 -2.6467 3.0307 -10.7775 C 0 0 0 0 0 0 -2.5827 4.2622 -10.0908 C 0 0 0 0 0 0 -1.3968 5.0223 -10.1053 C 0 0 0 0 0 0 -0.2716 4.5579 -10.8134 C 0 0 0 0 0 0 -0.3337 3.3347 -11.5087 C 0 0 0 0 0 0 -1.5197 2.5741 -11.4930 C 0 0 0 0 0 0 -6.4624 6.5721 1.8229 H 0 0 0 0 0 0 -8.0401 7.3545 1.8535 H 0 0 0 0 0 0 -7.8407 5.7543 2.5539 H 0 0 0 0 0 0 -8.9630 5.6113 0.3416 H 0 0 0 0 0 0 -7.5247 3.7104 0.9875 H 0 0 0 0 0 0 -6.1257 4.4902 0.2923 H 0 0 0 0 0 0 -8.6140 3.5517 -1.2231 H 0 0 0 0 0 0 -7.0211 2.8273 -1.2915 H 0 0 0 0 0 0 -7.4428 6.6544 -2.9679 H 0 0 0 0 0 0 -8.8759 5.9189 -2.2920 H 0 0 0 0 0 0 -8.0319 7.6210 -0.7337 H 0 0 0 0 0 0 -6.4355 6.9242 -0.7444 H 0 0 0 0 0 0 -8.6445 3.0051 -3.6070 H 0 0 0 0 0 0 -8.1838 2.0936 -5.8075 H 0 0 0 0 0 0 -4.5080 4.3548 -5.9787 H 0 0 0 0 0 0 -5.2916 5.1019 -1.8229 H 0 0 0 0 0 0 -3.5568 5.7465 -0.4348 H 0 0 0 0 0 0 -3.8679 7.2552 -1.2523 H 0 0 0 0 0 0 -1.9989 4.1984 -2.5523 H 0 0 0 0 0 0 0.4027 4.3569 -3.2478 H 0 0 0 0 0 0 1.6040 6.5271 -2.9293 H 0 0 0 0 0 0 -1.7380 8.3282 -1.3223 H 0 0 0 0 0 0 -5.0776 3.0351 -7.7593 H 0 0 0 0 0 0 -5.6541 0.5606 -9.6455 H 0 0 0 0 0 0 -6.5221 1.9244 -10.3565 H 0 0 0 0 0 0 -3.6835 1.1617 -10.9154 H 0 0 0 0 0 0 -4.5357 2.5285 -11.6248 H 0 0 0 0 0 0 -3.4439 4.6265 -9.5496 H 0 0 0 0 0 0 -1.3517 5.9619 -9.5734 H 0 0 0 0 0 0 0.6379 5.1414 -10.8243 H 0 0 0 0 0 0 0.5288 2.9801 -12.0544 H 0 0 0 0 0 0 -1.5602 1.6378 -12.0303 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 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 50 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 51 1 0 0 0 17 18 1 0 0 0 17 52 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 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 67 1 0 0 0 M END > ZINC00735578 > -10.2063 > 7.31864e-05 > 1 $$$$ ZINC00735580 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -8.0305 6.9051 1.5484 C 0 0 0 0 0 0 -7.7489 6.9572 0.0396 C 0 0 0 0 0 0 -8.0980 5.6288 -0.6529 C 0 0 0 0 0 0 -7.7907 5.6882 -2.1576 C 0 0 0 0 0 0 -6.3967 6.0593 -2.3996 N 0 0 0 0 0 0 -5.9895 7.3141 -1.7655 C 0 0 0 0 0 0 -6.2817 7.3132 -0.2548 C 0 0 0 0 0 0 -5.7431 5.6348 -3.5080 C 0 0 0 0 0 0 -6.3486 5.8945 -4.7571 C 0 0 0 0 0 0 -5.7314 5.5140 -5.9603 C 0 0 0 0 0 0 -4.4846 4.8534 -5.9372 C 0 0 0 0 0 0 -3.8731 4.5974 -4.6951 C 0 0 0 0 0 0 -4.4808 4.9617 -3.4712 C 0 0 0 0 0 0 -3.7367 4.6043 -2.2032 C 0 0 0 0 0 0 -2.5199 4.4214 -2.2218 O 0 0 0 0 0 0 -4.4872 4.4318 -1.1086 N 0 0 0 0 0 0 -4.1279 3.9333 0.2189 C 0 0 0 0 0 0 -3.0989 2.8105 0.3002 C 0 0 0 0 0 0 -3.1646 1.6860 -0.5454 C 0 0 0 0 0 0 -2.2033 0.6715 -0.4020 C 0 0 0 0 0 0 -1.2120 0.8214 0.5820 C 0 0 0 0 0 0 -1.1444 1.8861 1.4031 N 0 0 0 0 0 0 -2.0640 2.8589 1.2550 C 0 0 0 0 0 0 -3.7760 4.4580 -7.1042 N 0 0 0 0 0 0 -4.2350 4.2583 -8.3517 C 0 0 0 0 0 0 -5.4131 4.3779 -8.6838 O 0 0 0 0 0 0 -3.1586 3.8659 -9.2460 C 0 0 0 0 0 0 -3.4149 3.5958 -10.5421 C 0 0 0 0 0 0 -2.4346 3.1895 -11.5645 C 0 0 0 0 0 0 -1.0568 3.0392 -11.2862 C 0 0 0 0 0 0 -0.1597 2.6475 -12.3001 C 0 0 0 0 0 0 -0.6171 2.3968 -13.6137 C 0 0 0 0 0 0 -1.9950 2.5476 -13.8892 C 0 0 0 0 0 0 -2.8915 2.9393 -12.8755 C 0 0 0 0 0 0 0.3248 1.9860 -14.6757 N 0 3 0 0 0 0 -0.1227 1.7806 -15.7995 O 0 0 0 0 0 0 1.5109 1.8693 -14.3839 O 0 5 0 0 0 0 -7.4299 6.1397 2.0410 H 0 0 0 0 0 0 -7.8054 7.8605 2.0235 H 0 0 0 0 0 0 -9.0796 6.6816 1.7452 H 0 0 0 0 0 0 -8.3780 7.7377 -0.3917 H 0 0 0 0 0 0 -9.1538 5.3962 -0.5071 H 0 0 0 0 0 0 -7.5383 4.8108 -0.1977 H 0 0 0 0 0 0 -8.4449 6.4154 -2.6414 H 0 0 0 0 0 0 -8.0040 4.7210 -2.6165 H 0 0 0 0 0 0 -4.9266 7.4960 -1.9356 H 0 0 0 0 0 0 -6.5223 8.1367 -2.2455 H 0 0 0 0 0 0 -6.0441 8.2939 0.1595 H 0 0 0 0 0 0 -5.6203 6.6067 0.2459 H 0 0 0 0 0 0 -7.2958 6.4110 -4.8054 H 0 0 0 0 0 0 -6.2288 5.7540 -6.8879 H 0 0 0 0 0 0 -2.9159 4.0956 -4.6697 H 0 0 0 0 0 0 -5.4438 4.7479 -1.2518 H 0 0 0 0 0 0 -5.0396 3.5928 0.7104 H 0 0 0 0 0 0 -3.7699 4.7850 0.7989 H 0 0 0 0 0 0 -3.9404 1.6013 -1.2922 H 0 0 0 0 0 0 -2.2191 -0.2021 -1.0359 H 0 0 0 0 0 0 -0.4570 0.0613 0.7188 H 0 0 0 0 0 0 -1.9772 3.6966 1.9314 H 0 0 0 0 0 0 -2.8007 4.2518 -6.9654 H 0 0 0 0 0 0 -2.1524 3.7930 -8.8660 H 0 0 0 0 0 0 -4.4372 3.6796 -10.8891 H 0 0 0 0 0 0 -0.6627 3.2202 -10.2985 H 0 0 0 0 0 0 0.8895 2.5389 -12.0655 H 0 0 0 0 0 0 -2.3702 2.3619 -14.8855 H 0 0 0 0 0 0 -3.9403 3.0468 -13.1139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 7 48 1 0 0 0 7 49 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 51 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 52 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 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 66 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC00735580 > -9.06849 > 9.37871e-05 > 1 $$$$ ZINC00736654 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.5376 -4.6875 9.3761 C 0 0 0 0 0 0 -3.0066 -3.2630 9.1632 C 0 0 0 0 0 0 -2.1043 -2.2818 8.7024 C 0 0 0 0 0 0 -2.5395 -0.9570 8.5068 C 0 0 0 0 0 0 -3.8806 -0.6110 8.7714 C 0 0 0 0 0 0 -4.7853 -1.5909 9.2303 C 0 0 0 0 0 0 -4.3470 -2.9139 9.4281 C 0 0 0 0 0 0 -4.3142 0.7184 8.5979 N 0 0 0 0 0 0 -4.5526 1.6266 9.5537 C 0 0 0 0 0 0 -4.9832 2.7840 9.0379 N 0 0 0 0 0 0 -5.0136 2.5950 7.6612 N 0 0 0 0 0 0 -4.6091 1.3359 7.4442 C 0 0 0 0 0 0 -4.4691 0.5611 5.8653 S 0 0 0 0 0 0 -5.1122 1.9028 4.8259 C 0 0 0 0 0 0 -5.1077 1.4617 3.3755 C 0 0 0 0 0 0 -6.1936 0.7305 2.8545 C 0 0 0 0 0 0 -6.1821 0.3190 1.5089 C 0 0 0 0 0 0 -5.0868 0.6334 0.6809 C 0 0 0 0 0 0 -3.9860 1.3634 1.1953 C 0 0 0 0 0 0 -4.0105 1.7693 2.5445 C 0 0 0 0 0 0 -2.8738 1.7116 0.4605 O 0 0 0 0 0 0 -2.8156 1.3051 -0.8986 C 0 0 0 0 0 0 -4.3901 1.3887 11.0233 C 0 0 1 0 0 0 -4.3267 0.3179 11.2207 H 0 0 0 0 0 0 -3.1166 2.0467 11.5698 C 0 0 0 0 0 0 -5.5546 1.9290 11.7120 N 0 0 2 0 0 0 -6.8108 0.8144 11.9950 S 0 0 0 0 0 0 -7.3727 0.4771 10.6802 O 0 0 0 0 0 0 -6.2634 -0.2420 12.8558 O 0 0 0 0 0 0 -8.0573 1.7037 12.9453 C 0 0 0 0 0 0 -9.2923 1.9040 12.4519 C 0 0 0 0 0 0 -10.3945 2.6094 13.1263 C 0 0 0 0 0 0 -10.2651 3.1494 14.4274 C 0 0 0 0 0 0 -11.3452 3.8202 15.0340 C 0 0 0 0 0 0 -12.5657 3.9594 14.3474 C 0 0 0 0 0 0 -12.7041 3.4263 13.0525 C 0 0 0 0 0 0 -11.6235 2.7557 12.4473 C 0 0 0 0 0 0 -2.1902 -4.8204 10.4009 H 0 0 0 0 0 0 -3.3471 -5.3949 9.1932 H 0 0 0 0 0 0 -1.7183 -4.9342 8.7001 H 0 0 0 0 0 0 -1.0759 -2.5411 8.4951 H 0 0 0 0 0 0 -1.8432 -0.2116 8.1502 H 0 0 0 0 0 0 -5.8155 -1.3328 9.4344 H 0 0 0 0 0 0 -5.0460 -3.6578 9.7831 H 0 0 0 0 0 0 -4.4988 2.7963 4.9499 H 0 0 0 0 0 0 -6.1266 2.1584 5.1351 H 0 0 0 0 0 0 -7.0333 0.4799 3.4871 H 0 0 0 0 0 0 -7.0147 -0.2423 1.1108 H 0 0 0 0 0 0 -5.1144 0.2999 -0.3447 H 0 0 0 0 0 0 -3.1713 2.3208 2.9424 H 0 0 0 0 0 0 -2.8428 0.2185 -0.9910 H 0 0 0 0 0 0 -1.8791 1.6495 -1.3371 H 0 0 0 0 0 0 -3.6306 1.7389 -1.4794 H 0 0 0 0 0 0 -3.1255 3.1256 11.4100 H 0 0 0 0 0 0 -3.0087 1.8655 12.6394 H 0 0 0 0 0 0 -2.2311 1.6463 11.0753 H 0 0 0 0 0 0 -5.9405 2.6314 11.0767 H 0 0 0 0 0 0 -7.7193 2.0388 13.9124 H 0 0 0 0 0 0 -9.5111 1.5142 11.4676 H 0 0 0 0 0 0 -9.3428 3.0578 14.9799 H 0 0 0 0 0 0 -11.2368 4.2282 16.0285 H 0 0 0 0 0 0 -13.3941 4.4739 14.8129 H 0 0 0 0 0 0 -13.6394 3.5313 12.5220 H 0 0 0 0 0 0 -11.7457 2.3526 11.4521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 12 1 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 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 45 1 0 0 0 14 46 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 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00736654 > 23_R_26_9_25_24 > -36.9232 > 8.20254e-05 > 1 > 23_R_26_9_25_24 > 26_R_27_23_57 $$$$ ZINC00736655 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -4.6057 -4.8085 10.1029 C 0 0 0 0 0 0 -5.0559 -3.4253 9.6799 C 0 0 0 0 0 0 -4.1065 -2.3999 9.4935 C 0 0 0 0 0 0 -4.5234 -1.1157 9.0958 C 0 0 0 0 0 0 -5.8925 -0.8507 8.8841 C 0 0 0 0 0 0 -6.8416 -1.8796 9.0577 C 0 0 0 0 0 0 -6.4233 -3.1635 9.4564 C 0 0 0 0 0 0 -6.3114 0.4444 8.5131 N 0 0 0 0 0 0 -6.9858 1.3300 9.2622 C 0 0 0 0 0 0 -7.1802 2.4807 8.6071 N 0 0 0 0 0 0 -6.5720 2.3202 7.3687 N 0 0 0 0 0 0 -6.0572 1.0845 7.3609 C 0 0 0 0 0 0 -5.1538 0.3750 6.0267 S 0 0 0 0 0 0 -4.3413 1.8862 5.4365 C 0 0 0 0 0 0 -3.3065 1.5335 4.3856 C 0 0 0 0 0 0 -3.5145 1.8724 3.0338 C 0 0 0 0 0 0 -2.5397 1.5484 2.0715 C 0 0 0 0 0 0 -1.3564 0.8865 2.4545 C 0 0 0 0 0 0 -1.1390 0.5358 3.8103 C 0 0 0 0 0 0 -2.1253 0.8617 4.7611 C 0 0 0 0 0 0 -0.0144 -0.1091 4.2769 O 0 0 0 0 0 0 0.9877 -0.4680 3.3373 C 0 0 0 0 0 0 -7.4116 1.1090 10.6839 C 0 0 2 0 0 0 -6.8066 0.3197 11.1336 H 0 0 0 0 0 0 -8.8909 0.7126 10.7842 C 0 0 0 0 0 0 -7.2036 2.3428 11.4328 N 0 0 1 0 0 0 -5.7119 2.5547 12.2356 S 0 0 0 0 0 0 -5.6498 3.9711 12.6183 O 0 0 0 0 0 0 -5.5973 1.4901 13.2407 O 0 0 0 0 0 0 -4.4307 2.2536 11.0030 C 0 0 0 0 0 0 -3.8632 3.2655 10.3256 C 0 0 0 0 0 0 -2.8094 3.1275 9.3104 C 0 0 0 0 0 0 -2.0337 1.9517 9.1883 C 0 0 0 0 0 0 -1.0612 1.8396 8.1759 C 0 0 0 0 0 0 -0.8617 2.8972 7.2691 C 0 0 0 0 0 0 -1.6351 4.0676 7.3774 C 0 0 0 0 0 0 -2.6048 4.1797 8.3928 C 0 0 0 0 0 0 -5.3853 -5.3171 10.6709 H 0 0 0 0 0 0 -4.3707 -5.4121 9.2258 H 0 0 0 0 0 0 -3.7157 -4.7538 10.7305 H 0 0 0 0 0 0 -3.0550 -2.5959 9.6484 H 0 0 0 0 0 0 -3.7878 -0.3403 8.9423 H 0 0 0 0 0 0 -7.8903 -1.6949 8.8770 H 0 0 0 0 0 0 -7.1557 -3.9480 9.5842 H 0 0 0 0 0 0 -3.8528 2.3887 6.2720 H 0 0 0 0 0 0 -5.0854 2.5741 5.0333 H 0 0 0 0 0 0 -4.4192 2.3799 2.7307 H 0 0 0 0 0 0 -2.6995 1.8088 1.0354 H 0 0 0 0 0 0 -0.6324 0.6575 1.6881 H 0 0 0 0 0 0 -1.9718 0.5901 5.7946 H 0 0 0 0 0 0 0.5996 -1.1539 2.5831 H 0 0 0 0 0 0 1.8017 -0.9746 3.8555 H 0 0 0 0 0 0 1.4065 0.4114 2.8462 H 0 0 0 0 0 0 -9.5376 1.4821 10.3605 H 0 0 0 0 0 0 -9.0904 -0.2152 10.2497 H 0 0 0 0 0 0 -9.1862 0.5633 11.8233 H 0 0 0 0 0 0 -7.3285 3.1422 10.8089 H 0 0 0 0 0 0 -4.1722 1.2150 10.8770 H 0 0 0 0 0 0 -4.1966 4.2720 10.5384 H 0 0 0 0 0 0 -2.1585 1.1316 9.8787 H 0 0 0 0 0 0 -0.4668 0.9411 8.0914 H 0 0 0 0 0 0 -0.1210 2.8066 6.4867 H 0 0 0 0 0 0 -1.4878 4.8782 6.6784 H 0 0 0 0 0 0 -3.1989 5.0802 8.4586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 12 1 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 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 45 1 0 0 0 14 46 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 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00736655 > 23_S_26_9_25_24 > -38.125 > 8.3215e-05 > 1 > 23_S_26_9_25_24 > 26_S_27_23_57 $$$$ ZINC00736661 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.9698 9.4803 8.7900 C 0 0 0 0 0 0 0.2204 8.1640 8.7938 C 0 0 0 0 0 0 -0.9903 8.0371 8.0813 C 0 0 0 0 0 0 -1.6882 6.8140 8.0844 C 0 0 0 0 0 0 -1.1745 5.7142 8.8014 C 0 0 0 0 0 0 0.0362 5.8377 9.5128 C 0 0 0 0 0 0 0.7315 7.0617 9.5098 C 0 0 0 0 0 0 -1.8931 4.5036 8.8436 N 0 0 0 0 0 0 -2.8601 4.1682 9.7080 C 0 0 0 0 0 0 -3.3124 2.9293 9.4853 N 0 0 0 0 0 0 -2.5796 2.4497 8.4044 N 0 0 0 0 0 0 -1.7317 3.4285 8.0595 C 0 0 0 0 0 0 -0.5539 3.3556 6.7484 S 0 0 0 0 0 0 -0.8032 1.6332 6.2331 C 0 0 0 0 0 0 0.1464 1.3058 5.0976 C 0 0 0 0 0 0 1.4487 0.8444 5.3742 C 0 0 0 0 0 0 2.3275 0.5465 4.3163 C 0 0 0 0 0 0 1.9106 0.7109 2.9809 C 0 0 0 0 0 0 0.6050 1.1801 2.6904 C 0 0 0 0 0 0 -0.2648 1.4745 3.7592 C 0 0 0 0 0 0 0.1148 1.3733 1.4173 O 0 0 0 0 0 0 0.9714 1.0919 0.3207 C 0 0 0 0 0 0 -3.3560 5.0561 10.8075 C 0 0 1 0 0 0 -2.6686 5.8925 10.9332 H 0 0 0 0 0 0 -4.7401 5.6362 10.4916 C 0 0 0 0 0 0 -3.4171 4.3059 12.0570 N 0 0 2 0 0 0 -2.0515 4.4108 13.0794 S 0 0 0 0 0 0 -2.3083 3.5224 14.2201 O 0 0 0 0 0 0 -0.8648 4.2349 12.2301 O 0 0 0 0 0 0 -2.1191 6.1097 13.6419 C 0 0 0 0 0 0 -1.1557 7.0379 13.2003 C 0 0 0 0 0 0 -1.2384 8.3801 13.6211 C 0 0 0 0 0 0 -2.2823 8.7891 14.4789 C 0 0 0 0 0 0 -3.2430 7.8522 14.9177 C 0 0 0 0 0 0 -3.1630 6.5098 14.4963 C 0 0 0 0 0 0 -2.3668 10.2309 14.9359 C 0 0 0 0 0 0 0.6276 10.1116 9.6102 H 0 0 0 0 0 0 2.0421 9.3187 8.9046 H 0 0 0 0 0 0 0.8109 10.0161 7.8536 H 0 0 0 0 0 0 -1.3873 8.8760 7.5277 H 0 0 0 0 0 0 -2.6147 6.7234 7.5357 H 0 0 0 0 0 0 0.4308 4.9969 10.0669 H 0 0 0 0 0 0 1.6590 7.1469 10.0578 H 0 0 0 0 0 0 -1.8361 1.4859 5.9145 H 0 0 0 0 0 0 -0.6236 0.9639 7.0756 H 0 0 0 0 0 0 1.7764 0.7227 6.3969 H 0 0 0 0 0 0 3.3257 0.1931 4.5296 H 0 0 0 0 0 0 2.6131 0.4727 2.1976 H 0 0 0 0 0 0 -1.2589 1.8379 3.5433 H 0 0 0 0 0 0 1.2695 0.0427 0.3070 H 0 0 0 0 0 0 1.8620 1.7216 0.3389 H 0 0 0 0 0 0 0.4427 1.2962 -0.6102 H 0 0 0 0 0 0 -4.7145 6.2241 9.5737 H 0 0 0 0 0 0 -5.4797 4.8458 10.3571 H 0 0 0 0 0 0 -5.0869 6.2879 11.2938 H 0 0 0 0 0 0 -3.5182 3.3178 11.8153 H 0 0 0 0 0 0 -0.3620 6.7181 12.5406 H 0 0 0 0 0 0 -0.4975 9.0910 13.2837 H 0 0 0 0 0 0 -4.0425 8.1568 15.5781 H 0 0 0 0 0 0 -3.8922 5.7806 14.8196 H 0 0 0 0 0 0 -1.8064 10.3655 15.8615 H 0 0 0 0 0 0 -1.9541 10.9042 14.1838 H 0 0 0 0 0 0 -3.4017 10.5236 15.1159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 12 1 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 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 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 48 1 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 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC00736661 > 23_R_26_9_25_24 > -17.0404 > 8.65219e-05 > 1 > 23_R_26_9_25_24 > 26_R_27_23_56 $$$$ ZINC00736663 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -3.6210 -2.5088 11.2121 C 0 0 0 0 0 0 -4.1384 -1.3940 10.3268 C 0 0 0 0 0 0 -3.4605 -0.1581 10.2774 C 0 0 0 0 0 0 -3.9404 0.8797 9.4554 C 0 0 0 0 0 0 -5.1021 0.6828 8.6808 C 0 0 0 0 0 0 -5.7796 -0.5525 8.7267 C 0 0 0 0 0 0 -5.2985 -1.5888 9.5490 C 0 0 0 0 0 0 -5.6138 1.7372 7.8984 N 0 0 0 0 0 0 -6.3607 2.7668 8.3201 C 0 0 0 0 0 0 -6.7134 3.5676 7.3089 N 0 0 0 0 0 0 -6.1477 3.0056 6.1691 N 0 0 0 0 0 0 -5.5068 1.8996 6.5719 C 0 0 0 0 0 0 -4.6195 0.7876 5.5289 S 0 0 0 0 0 0 -4.9959 1.5393 3.9203 C 0 0 0 0 0 0 -4.3504 0.7206 2.8197 C 0 0 0 0 0 0 -5.0373 -0.3716 2.2535 C 0 0 0 0 0 0 -4.4311 -1.1309 1.2354 C 0 0 0 0 0 0 -3.1380 -0.8043 0.7821 C 0 0 0 0 0 0 -2.4349 0.2885 1.3482 C 0 0 0 0 0 0 -3.0537 1.0404 2.3668 C 0 0 0 0 0 0 -1.1683 0.6768 0.9696 O 0 0 0 0 0 0 -0.5174 -0.0665 -0.0500 C 0 0 0 0 0 0 -6.7900 2.9735 9.7402 C 0 0 1 0 0 0 -6.5415 2.0887 10.3255 H 0 0 0 0 0 0 -6.0738 4.1671 10.3844 C 0 0 0 0 0 0 -8.2327 3.1826 9.7979 N 0 0 2 0 0 0 -9.2019 1.7890 10.0039 S 0 0 0 0 0 0 -10.5992 2.2395 9.9899 O 0 0 0 0 0 0 -8.7178 0.7815 9.0495 O 0 0 0 0 0 0 -8.7818 1.2645 11.6644 C 0 0 0 0 0 0 -8.0805 0.0609 11.8669 C 0 0 0 0 0 0 -7.7147 -0.3245 13.1721 C 0 0 0 0 0 0 -8.0499 0.4948 14.2810 C 0 0 0 0 0 0 -8.7526 1.6977 14.0572 C 0 0 0 0 0 0 -9.1185 2.0873 12.7534 C 0 0 0 0 0 0 -7.7300 0.1980 15.5867 O 0 0 0 0 0 0 -7.0523 -1.0217 15.8519 C 0 0 0 0 0 0 -4.0376 -2.4182 12.2154 H 0 0 0 0 0 0 -3.8966 -3.4851 10.8119 H 0 0 0 0 0 0 -2.5336 -2.4732 11.2862 H 0 0 0 0 0 0 -2.5686 -0.0020 10.8674 H 0 0 0 0 0 0 -3.4154 1.8236 9.4223 H 0 0 0 0 0 0 -6.6747 -0.7040 8.1388 H 0 0 0 0 0 0 -5.8250 -2.5321 9.5769 H 0 0 0 0 0 0 -4.6256 2.5650 3.8930 H 0 0 0 0 0 0 -6.0760 1.5789 3.7725 H 0 0 0 0 0 0 -6.0269 -0.6310 2.6017 H 0 0 0 0 0 0 -4.9585 -1.9680 0.8021 H 0 0 0 0 0 0 -2.7068 -1.4102 0.0006 H 0 0 0 0 0 0 -2.5198 1.8706 2.8056 H 0 0 0 0 0 0 -0.3771 -1.1076 0.2438 H 0 0 0 0 0 0 0.4689 0.3601 -0.2319 H 0 0 0 0 0 0 -1.0721 -0.0261 -0.9883 H 0 0 0 0 0 0 -4.9933 4.0216 10.3783 H 0 0 0 0 0 0 -6.2848 5.0930 9.8476 H 0 0 0 0 0 0 -6.3848 4.3017 11.4206 H 0 0 0 0 0 0 -8.5178 3.5968 8.9081 H 0 0 0 0 0 0 -7.8208 -0.5589 11.0210 H 0 0 0 0 0 0 -7.1758 -1.2516 13.2942 H 0 0 0 0 0 0 -9.0116 2.3270 14.8965 H 0 0 0 0 0 0 -9.6524 3.0102 12.5776 H 0 0 0 0 0 0 -6.8879 -1.1155 16.9253 H 0 0 0 0 0 0 -7.6410 -1.8828 15.5326 H 0 0 0 0 0 0 -6.0763 -1.0494 15.3657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 12 1 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 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 45 1 0 0 0 14 46 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 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00736663 > 23_R_26_9_25_24 > -16.6833 > 4.88916e-05 > 1 > 23_R_26_9_25_24 > 26_R_27_23_57 $$$$ ZINC00736835 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.8469 1.9746 0.7688 C 0 0 0 0 0 0 -2.0804 2.6409 0.6728 C 0 0 0 0 0 0 -2.0842 4.0256 0.4166 C 0 0 0 0 0 0 -0.8445 4.6741 0.2578 C 0 0 0 0 0 0 0.3409 4.0418 0.3512 N 0 0 0 0 0 0 0.3328 2.7176 0.5961 C 0 0 0 0 0 0 -3.3882 4.8065 0.3209 C 0 0 0 0 0 0 -4.0273 4.8981 -0.9919 N 0 0 0 0 0 0 -3.9994 4.0805 -2.0517 C 0 0 0 0 0 0 -3.4829 2.9635 -2.0368 O 0 0 0 0 0 0 -4.5789 4.6390 -3.3331 C 0 0 0 0 0 0 -4.0738 4.1159 -4.5461 C 0 0 0 0 0 0 -4.5241 4.5681 -5.8013 C 0 0 0 0 0 0 -5.5026 5.5846 -5.8463 C 0 0 0 0 0 0 -6.0271 6.1108 -4.6540 C 0 0 0 0 0 0 -5.5895 5.6502 -3.3927 C 0 0 0 0 0 0 -6.1691 6.1941 -2.2949 N 0 0 0 0 0 0 -7.2368 5.4560 -1.6167 C 0 0 0 0 0 0 -7.3101 5.8013 -0.1193 C 0 0 0 0 0 0 -7.4048 7.3174 0.0995 C 0 0 0 0 0 0 -6.2525 8.0243 -0.6268 C 0 0 0 0 0 0 -6.2291 7.6455 -2.1160 C 0 0 0 0 0 0 -3.9293 3.9760 -6.9498 N 0 0 0 0 0 0 -4.2956 4.0420 -8.2418 C 0 0 0 0 0 0 -5.2725 4.6619 -8.6580 O 0 0 0 0 0 0 -3.3878 3.2737 -9.0776 C 0 0 0 0 0 0 -3.5863 3.1997 -10.4093 C 0 0 0 0 0 0 -2.7569 2.4651 -11.3809 C 0 0 0 0 0 0 -1.6110 1.7273 -11.0051 C 0 0 0 0 0 0 -0.8512 1.0414 -11.9738 C 0 0 0 0 0 0 -1.2175 1.0762 -13.3385 C 0 0 0 0 0 0 -2.3634 1.8143 -13.7114 C 0 0 0 0 0 0 -3.1228 2.4999 -12.7429 C 0 0 0 0 0 0 -0.4197 0.3564 -14.3529 N 0 3 0 0 0 0 -0.7798 0.4184 -15.5243 O 0 0 0 0 0 0 0.5661 -0.2699 -13.9766 O 0 5 0 0 0 0 -0.8045 0.9127 0.9584 H 0 0 0 0 0 0 -3.0072 2.0980 0.7880 H 0 0 0 0 0 0 -0.8017 5.7348 0.0583 H 0 0 0 0 0 0 1.2972 2.2356 0.6594 H 0 0 0 0 0 0 -4.1072 4.3626 1.0105 H 0 0 0 0 0 0 -3.2168 5.8211 0.6822 H 0 0 0 0 0 0 -4.6107 5.7129 -1.1696 H 0 0 0 0 0 0 -3.3156 3.3466 -4.5014 H 0 0 0 0 0 0 -5.8728 5.9807 -6.7792 H 0 0 0 0 0 0 -6.7897 6.8724 -4.7206 H 0 0 0 0 0 0 -8.1861 5.6949 -2.0991 H 0 0 0 0 0 0 -7.0919 4.3812 -1.7411 H 0 0 0 0 0 0 -6.4315 5.4105 0.3934 H 0 0 0 0 0 0 -8.1698 5.3045 0.3320 H 0 0 0 0 0 0 -7.3831 7.5496 1.1646 H 0 0 0 0 0 0 -8.3586 7.6838 -0.2825 H 0 0 0 0 0 0 -5.3025 7.7558 -0.1634 H 0 0 0 0 0 0 -6.3515 9.1053 -0.5210 H 0 0 0 0 0 0 -5.3736 8.1168 -2.6036 H 0 0 0 0 0 0 -7.1226 8.0308 -2.6101 H 0 0 0 0 0 0 -3.1352 3.3871 -6.7621 H 0 0 0 0 0 0 -2.5532 2.7630 -8.6252 H 0 0 0 0 0 0 -4.4346 3.7252 -10.8295 H 0 0 0 0 0 0 -1.2939 1.6727 -9.9756 H 0 0 0 0 0 0 0.0211 0.4835 -11.6645 H 0 0 0 0 0 0 -2.6649 1.8568 -14.7483 H 0 0 0 0 0 0 -3.9948 3.0568 -13.0559 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 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 23 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 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 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC00736835 > -9.8523 > 6.43924e-05 > 1 $$$$ ZINC00743961 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 4.1308 -5.0571 -0.6310 C 0 0 0 0 0 0 2.8692 -4.9226 -1.4900 C 0 0 0 0 0 0 2.4439 -3.4599 -1.6812 C 0 0 0 0 0 0 1.2267 -3.3837 -2.5007 N 0 0 2 0 0 0 1.3814 -3.3843 -3.9672 C 0 0 0 0 0 0 1.1211 -2.0244 -4.6082 C 0 0 0 0 0 0 2.0741 -1.3032 -4.8928 O 0 0 0 0 0 0 -0.1690 -1.6999 -4.7862 N 0 0 0 0 0 0 -0.7122 -0.4775 -5.0230 C 0 0 0 0 0 0 -0.0636 0.7154 -5.1809 C 0 0 0 0 0 0 -1.1222 1.6681 -5.1980 C 0 0 0 0 0 0 -2.3096 1.0785 -5.0930 N 0 0 0 0 0 0 -2.0751 -0.2492 -5.0049 N 0 0 0 0 0 0 -3.1548 -1.1553 -4.8478 C 0 0 0 0 0 0 -3.1284 -2.4268 -5.4626 C 0 0 0 0 0 0 -4.1933 -3.3291 -5.2748 C 0 0 0 0 0 0 -5.2985 -2.9652 -4.4795 C 0 0 0 0 0 0 -5.3407 -1.6886 -3.8838 C 0 0 0 0 0 0 -4.2755 -0.7871 -4.0710 C 0 0 0 0 0 0 -6.4423 -3.9374 -4.2786 C 0 0 0 0 0 0 -1.0235 3.1328 -5.2618 C 0 0 0 0 0 0 0.2134 3.7488 -5.5583 C 0 0 0 0 0 0 0.3268 5.1526 -5.5916 C 0 0 0 0 0 0 -0.7969 5.9570 -5.3255 C 0 0 0 0 0 0 -2.0339 5.3556 -5.0282 C 0 0 0 0 0 0 -2.1457 3.9519 -4.9976 C 0 0 0 0 0 0 -0.3212 -3.1087 -1.7791 S 0 0 0 0 0 0 -0.2937 -3.7091 -0.4395 O 0 0 0 0 0 0 -1.3142 -3.5302 -2.7793 O 0 0 0 0 0 0 -0.4727 -1.3225 -1.5942 C 0 0 0 0 0 0 -1.7688 -0.7756 -1.5449 C 0 0 0 0 0 0 -1.9450 0.6230 -1.5195 C 0 0 0 0 0 0 -0.8279 1.4913 -1.5479 C 0 0 0 0 0 0 0.4711 0.9279 -1.5758 C 0 0 0 0 0 0 0.6515 -0.4712 -1.5980 C 0 0 0 0 0 0 -1.0144 2.9579 -1.5598 N 0 3 0 0 0 0 -2.1588 3.3956 -1.4981 O 0 0 0 0 0 0 -0.0136 3.6652 -1.6144 O 0 5 0 0 0 0 4.4068 -6.1049 -0.5087 H 0 0 0 0 0 0 4.9770 -4.5417 -1.0861 H 0 0 0 0 0 0 3.9763 -4.6381 0.3639 H 0 0 0 0 0 0 2.0553 -5.4788 -1.0214 H 0 0 0 0 0 0 3.0439 -5.3917 -2.4588 H 0 0 0 0 0 0 3.2418 -2.8789 -2.1468 H 0 0 0 0 0 0 2.2531 -3.0060 -0.7071 H 0 0 0 0 0 0 2.3858 -3.7120 -4.2383 H 0 0 0 0 0 0 0.7026 -4.1236 -4.3942 H 0 0 0 0 0 0 -0.8325 -2.4182 -4.5168 H 0 0 0 0 0 0 0.9993 0.8981 -5.2196 H 0 0 0 0 0 0 -2.3007 -2.7167 -6.0918 H 0 0 0 0 0 0 -4.1598 -4.3006 -5.7466 H 0 0 0 0 0 0 -6.1892 -1.3933 -3.2835 H 0 0 0 0 0 0 -4.3163 0.1907 -3.6131 H 0 0 0 0 0 0 -7.1659 -3.8397 -5.0882 H 0 0 0 0 0 0 -6.0794 -4.9656 -4.2632 H 0 0 0 0 0 0 -6.9548 -3.7490 -3.3348 H 0 0 0 0 0 0 1.0870 3.1484 -5.7625 H 0 0 0 0 0 0 1.2778 5.6126 -5.8178 H 0 0 0 0 0 0 -0.7101 7.0337 -5.3462 H 0 0 0 0 0 0 -2.8979 5.9691 -4.8181 H 0 0 0 0 0 0 -3.0999 3.5043 -4.7588 H 0 0 0 0 0 0 -2.6248 -1.4361 -1.5603 H 0 0 0 0 0 0 -2.9454 1.0318 -1.5059 H 0 0 0 0 0 0 1.3372 1.5740 -1.6026 H 0 0 0 0 0 0 1.6483 -0.8781 -1.6556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 21 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 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 25 2 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 61 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC00743961 > -14.7683 > 9.76896e-05 > 1 > 4_R_27_5_3 $$$$ ZINC00756296 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 -4.0536 -10.3203 -0.6353 C 0 0 0 0 0 0 -3.7058 -8.9826 -1.3036 C 0 0 0 0 0 0 -2.4359 -8.3331 -0.7310 C 0 0 1 0 0 0 -1.6062 -9.0388 -0.8064 H 0 0 0 0 0 0 -2.0567 -7.0350 -1.4593 C 0 0 0 0 0 0 -0.9462 -6.4118 -0.7635 N 0 0 0 0 0 0 -0.3257 -5.3006 -1.1616 C 0 0 0 0 0 0 -0.6257 -4.6901 -2.1851 O 0 0 0 0 0 0 0.7067 -4.7798 -0.2096 C 0 0 0 0 0 0 1.6007 -5.6563 0.4436 C 0 0 0 0 0 0 2.5466 -5.1505 1.3548 C 0 0 0 0 0 0 2.5985 -3.7733 1.6392 C 0 0 0 0 0 0 1.6755 -2.8939 1.0220 C 0 0 0 0 0 0 0.7792 -3.3969 0.0527 C 0 0 0 0 0 0 1.6497 -1.4118 1.3970 C 0 0 2 0 0 0 1.9746 -0.9372 0.4699 H 0 0 0 0 0 0 2.7091 -1.0660 2.4694 C 0 0 0 0 0 0 3.9541 -1.9716 2.4279 C 0 0 0 0 0 0 3.5523 -3.3338 2.5273 O 0 0 0 0 0 0 4.8298 -1.7190 3.6647 C 0 0 0 0 0 0 4.7981 -1.7643 1.1533 C 0 0 0 0 0 0 0.3308 -0.8133 1.7518 N 0 0 0 0 0 0 0.2806 0.6368 1.4720 C 0 0 0 0 0 0 -0.2898 1.5005 2.5926 C 0 0 0 0 0 0 -1.3673 2.3750 2.3365 C 0 0 0 0 0 0 -1.8917 3.1759 3.3695 C 0 0 0 0 0 0 -1.3396 3.1094 4.6630 C 0 0 0 0 0 0 -0.2626 2.2407 4.9233 C 0 0 0 0 0 0 0.2617 1.4391 3.8910 C 0 0 0 0 0 0 -0.8153 -1.4482 2.1401 C 0 0 0 0 0 0 -1.9311 -0.9587 1.9554 O 0 0 0 0 0 0 -0.7487 -2.7933 2.8128 C 0 0 0 0 0 0 0.0601 -3.0120 3.9499 C 0 0 0 0 0 0 0.1198 -4.2865 4.5471 C 0 0 0 0 0 0 -0.6473 -5.3490 4.0280 C 0 0 0 0 0 0 -1.4953 -5.1244 2.9257 C 0 0 0 0 0 0 -1.5547 -3.8492 2.3315 C 0 0 0 0 0 0 -0.5718 -6.7219 4.6621 C 0 0 0 0 0 0 -2.6346 -8.0327 0.6389 O 0 0 0 0 0 0 -4.9408 -10.7638 -1.0878 H 0 0 0 0 0 0 -3.2364 -11.0351 -0.7357 H 0 0 0 0 0 0 -4.2539 -10.1938 0.4292 H 0 0 0 0 0 0 -4.5524 -8.3002 -1.2165 H 0 0 0 0 0 0 -3.5666 -9.1540 -2.3721 H 0 0 0 0 0 0 -2.8969 -6.3388 -1.4880 H 0 0 0 0 0 0 -1.7773 -7.2426 -2.4941 H 0 0 0 0 0 0 -0.7151 -6.7962 0.1423 H 0 0 0 0 0 0 1.5735 -6.7176 0.2446 H 0 0 0 0 0 0 3.2385 -5.8209 1.8426 H 0 0 0 0 0 0 0.0901 -2.7308 -0.4477 H 0 0 0 0 0 0 2.9967 -0.0166 2.4031 H 0 0 0 0 0 0 2.2652 -1.1827 3.4547 H 0 0 0 0 0 0 5.7005 -2.3756 3.6700 H 0 0 0 0 0 0 5.1895 -0.6903 3.6972 H 0 0 0 0 0 0 4.2778 -1.9085 4.5859 H 0 0 0 0 0 0 4.2359 -1.9765 0.2442 H 0 0 0 0 0 0 5.1612 -0.7389 1.0815 H 0 0 0 0 0 0 5.6670 -2.4230 1.1512 H 0 0 0 0 0 0 -0.3179 0.7785 0.5704 H 0 0 0 0 0 0 1.2638 1.0410 1.2317 H 0 0 0 0 0 0 -1.8064 2.4262 1.3505 H 0 0 0 0 0 0 -2.7222 3.8372 3.1697 H 0 0 0 0 0 0 -1.7450 3.7216 5.4554 H 0 0 0 0 0 0 0.1593 2.1879 5.9164 H 0 0 0 0 0 0 1.0873 0.7777 4.1039 H 0 0 0 0 0 0 0.6345 -2.2056 4.3751 H 0 0 0 0 0 0 0.7572 -4.4440 5.4050 H 0 0 0 0 0 0 -2.0994 -5.9281 2.5303 H 0 0 0 0 0 0 -2.2034 -3.6822 1.4833 H 0 0 0 0 0 0 -0.8623 -7.4973 3.9524 H 0 0 0 0 0 0 0.4434 -6.9362 4.9972 H 0 0 0 0 0 0 -1.2385 -6.7759 5.5228 H 0 0 0 0 0 0 -3.3972 -7.4784 0.7181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 39 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 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 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 61 1 0 0 0 26 27 1 0 0 0 26 62 1 0 0 0 27 28 2 0 0 0 27 63 1 0 0 0 28 29 1 0 0 0 28 64 1 0 0 0 29 65 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 68 1 0 0 0 37 69 1 0 0 0 38 70 1 0 0 0 38 71 1 0 0 0 38 72 1 0 0 0 39 73 1 0 0 0 M END > ZINC00756296 > 3_S_39_5_2_4 > 15_S_22_13_17_16 > -5.5265 > 6.55552e-05 > 1 > 3_S_39_5_2_4 > 15_S_22_13_17_16 $$$$ ZINC00760093 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 9.0232 0.4404 -0.5593 C 0 0 0 0 0 0 7.5160 0.6695 -0.3782 C 0 0 0 0 0 0 6.6576 -0.2054 -1.3052 C 0 0 1 0 0 0 6.9156 -1.2556 -1.1491 H 0 0 0 0 0 0 5.1509 -0.0213 -1.0687 C 0 0 0 0 0 0 4.4471 -0.8289 -2.0480 N 0 0 0 0 0 0 3.4186 -1.6400 -1.7971 C 0 0 0 0 0 0 2.8380 -1.6962 -0.7154 O 0 0 0 0 0 0 3.0960 -2.5849 -2.9124 C 0 0 0 0 0 0 3.0460 -2.1406 -4.2519 C 0 0 0 0 0 0 2.7906 -3.0562 -5.2901 C 0 0 0 0 0 0 2.6018 -4.4218 -5.0065 C 0 0 0 0 0 0 2.6903 -4.8791 -3.6694 C 0 0 0 0 0 0 2.8765 -3.9467 -2.6258 C 0 0 0 0 0 0 2.5858 -6.3686 -3.3488 C 0 0 1 0 0 0 1.6590 -6.4060 -2.7760 H 0 0 0 0 0 0 2.3507 -7.2228 -4.6160 C 0 0 0 0 0 0 1.6420 -6.4724 -5.7594 C 0 0 0 0 0 0 2.3485 -5.2724 -6.0563 O 0 0 0 0 0 0 0.1710 -6.1458 -5.4284 C 0 0 0 0 0 0 1.7004 -7.3046 -7.0493 C 0 0 0 0 0 0 3.6713 -6.9612 -2.5128 N 0 0 0 0 0 0 3.2103 -8.1215 -1.7185 C 0 0 0 0 0 0 3.4940 -9.4724 -2.3690 C 0 0 0 0 0 0 2.4183 -10.3049 -2.7487 C 0 0 0 0 0 0 2.6612 -11.5489 -3.3624 C 0 0 0 0 0 0 3.9828 -11.9737 -3.5947 C 0 0 0 0 0 0 5.0605 -11.1554 -3.2076 C 0 0 0 0 0 0 4.8176 -9.9111 -2.5948 C 0 0 0 0 0 0 4.9566 -6.5233 -2.3495 C 0 0 0 0 0 0 5.6714 -6.9148 -1.4248 O 0 0 0 0 0 0 5.5812 -5.6088 -3.3674 C 0 0 0 0 0 0 5.7264 -6.0238 -4.7109 C 0 0 0 0 0 0 6.3226 -5.1723 -5.6617 C 0 0 0 0 0 0 6.7998 -3.9069 -5.2716 C 0 0 0 0 0 0 6.6910 -3.4997 -3.9286 C 0 0 0 0 0 0 6.0925 -4.3478 -2.9767 C 0 0 0 0 0 0 5.9899 -3.9197 -1.6946 F 0 0 0 0 0 0 6.9335 0.1261 -2.6562 O 0 0 0 0 0 0 9.2856 -0.6031 -0.3814 H 0 0 0 0 0 0 9.3483 0.6955 -1.5684 H 0 0 0 0 0 0 9.5977 1.0506 0.1378 H 0 0 0 0 0 0 7.2544 0.4494 0.6580 H 0 0 0 0 0 0 7.2847 1.7246 -0.5293 H 0 0 0 0 0 0 4.8944 -0.3192 -0.0495 H 0 0 0 0 0 0 4.8513 1.0209 -1.1823 H 0 0 0 0 0 0 4.9212 -0.9350 -2.9336 H 0 0 0 0 0 0 3.1976 -1.0977 -4.4891 H 0 0 0 0 0 0 2.7402 -2.7133 -6.3129 H 0 0 0 0 0 0 2.9266 -4.2812 -1.5986 H 0 0 0 0 0 0 1.8021 -8.1297 -4.3649 H 0 0 0 0 0 0 3.3105 -7.5661 -4.9954 H 0 0 0 0 0 0 -0.3018 -5.6061 -6.2494 H 0 0 0 0 0 0 -0.4062 -7.0540 -5.2545 H 0 0 0 0 0 0 0.0748 -5.5226 -4.5395 H 0 0 0 0 0 0 2.7309 -7.5088 -7.3418 H 0 0 0 0 0 0 1.1928 -8.2622 -6.9304 H 0 0 0 0 0 0 1.2275 -6.7781 -7.8789 H 0 0 0 0 0 0 3.6691 -8.1261 -0.7278 H 0 0 0 0 0 0 2.1447 -8.0491 -1.5022 H 0 0 0 0 0 0 1.3983 -9.9935 -2.5756 H 0 0 0 0 0 0 1.8333 -12.1795 -3.6526 H 0 0 0 0 0 0 4.1704 -12.9294 -4.0626 H 0 0 0 0 0 0 6.0763 -11.4835 -3.3752 H 0 0 0 0 0 0 5.6594 -9.3055 -2.2924 H 0 0 0 0 0 0 5.3923 -7.0027 -5.0168 H 0 0 0 0 0 0 6.4178 -5.4930 -6.6894 H 0 0 0 0 0 0 7.2576 -3.2517 -5.9982 H 0 0 0 0 0 0 7.0644 -2.5329 -3.6222 H 0 0 0 0 0 0 6.8685 1.0644 -2.7547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 39 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 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 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 61 1 0 0 0 26 27 1 0 0 0 26 62 1 0 0 0 27 28 2 0 0 0 27 63 1 0 0 0 28 29 1 0 0 0 28 64 1 0 0 0 29 65 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 39 70 1 0 0 0 M END > ZINC00760093 > 3_S_39_5_2_4 > 15_R_22_13_17_16 > -3.04077 > 7.16659e-05 > 1 > 3_S_39_5_2_4 > 15_R_22_13_17_16 $$$$ ZINC00762246 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 9.5077 -4.0286 -4.7839 C 0 0 0 0 0 0 8.4541 -3.4455 -3.8851 C 0 0 0 0 0 0 7.2842 -2.7931 -4.2059 C 0 0 0 0 0 0 6.6525 -2.3910 -2.9808 C 0 0 0 0 0 0 5.4735 -1.6888 -2.6285 C 0 0 0 0 0 0 5.1021 -1.4683 -1.2872 C 0 0 0 0 0 0 5.9320 -1.9645 -0.2531 C 0 0 0 0 0 0 7.1110 -2.6633 -0.5691 C 0 0 0 0 0 0 7.4665 -2.8684 -1.9156 C 0 0 0 0 0 0 8.5574 -3.5106 -2.4925 N 0 0 0 0 0 0 9.6281 -4.1518 -1.7428 C 0 0 0 0 0 0 9.3231 -5.6340 -1.4850 C 0 0 0 0 0 0 10.4275 -6.3101 -0.6967 C 0 0 0 0 0 0 11.5196 -6.8974 -1.3661 C 0 0 0 0 0 0 12.5500 -7.5201 -0.6347 C 0 0 0 0 0 0 12.5007 -7.5622 0.7812 C 0 0 0 0 0 0 11.4045 -6.9708 1.4397 C 0 0 0 0 0 0 10.3735 -6.3480 0.7107 C 0 0 0 0 0 0 13.4623 -8.1483 1.5748 O 0 0 0 0 0 0 14.5766 -8.7556 0.9382 C 0 0 0 0 0 0 3.9323 -0.7732 -1.0777 O 0 0 0 0 0 0 3.5270 -0.5116 0.2606 C 0 0 0 0 0 0 2.2358 0.2853 0.3264 C 0 0 0 0 0 0 1.4237 0.2142 1.4781 C 0 0 0 0 0 0 0.2338 0.9648 1.5556 C 0 0 0 0 0 0 -0.1468 1.7947 0.4833 C 0 0 0 0 0 0 0.6643 1.8755 -0.6652 C 0 0 0 0 0 0 1.8540 1.1249 -0.7421 C 0 0 0 0 0 0 6.7018 -2.4768 -5.5391 C 0 0 0 0 0 0 6.0907 -1.4377 -5.7771 O 0 0 0 0 0 0 6.8414 -3.4473 -6.4420 N 0 0 0 0 0 0 6.3746 -3.3965 -7.8153 C 0 0 0 0 0 0 6.2672 -4.8314 -8.3479 C 0 0 1 0 0 0 5.4814 -5.3704 -7.8146 H 0 0 0 0 0 0 6.0089 -4.9164 -9.8594 C 0 0 0 0 0 0 6.1900 -6.2674 -10.2598 O 0 0 0 0 0 0 7.4885 -5.5063 -8.1356 O 0 0 0 0 0 0 9.4874 -5.1181 -4.7535 H 0 0 0 0 0 0 9.3795 -3.7215 -5.8210 H 0 0 0 0 0 0 10.5040 -3.6984 -4.4913 H 0 0 0 0 0 0 4.8389 -1.3075 -3.4149 H 0 0 0 0 0 0 5.6871 -1.8209 0.7882 H 0 0 0 0 0 0 7.7407 -3.0383 0.2218 H 0 0 0 0 0 0 10.5704 -4.0401 -2.2772 H 0 0 0 0 0 0 9.7620 -3.6246 -0.7979 H 0 0 0 0 0 0 8.3821 -5.7339 -0.9420 H 0 0 0 0 0 0 9.1848 -6.1607 -2.4299 H 0 0 0 0 0 0 11.5729 -6.8723 -2.4449 H 0 0 0 0 0 0 13.3683 -7.9581 -1.1845 H 0 0 0 0 0 0 11.3571 -6.9969 2.5185 H 0 0 0 0 0 0 9.5438 -5.9004 1.2382 H 0 0 0 0 0 0 14.2663 -9.5733 0.2863 H 0 0 0 0 0 0 15.1503 -8.0294 0.3609 H 0 0 0 0 0 0 15.2403 -9.1723 1.6957 H 0 0 0 0 0 0 4.2981 0.0576 0.7818 H 0 0 0 0 0 0 3.3827 -1.4542 0.7911 H 0 0 0 0 0 0 1.7116 -0.4184 2.3050 H 0 0 0 0 0 0 -0.3866 0.9043 2.4379 H 0 0 0 0 0 0 -1.0591 2.3705 0.5418 H 0 0 0 0 0 0 0.3762 2.5131 -1.4884 H 0 0 0 0 0 0 2.4745 1.1922 -1.6246 H 0 0 0 0 0 0 7.3412 -4.2886 -6.1903 H 0 0 0 0 0 0 5.4075 -2.8939 -7.8790 H 0 0 0 0 0 0 7.0842 -2.8125 -8.4031 H 0 0 0 0 0 0 4.9985 -4.5799 -10.0978 H 0 0 0 0 0 0 6.7050 -4.2816 -10.4112 H 0 0 0 0 0 0 5.9885 -6.3420 -11.1825 H 0 0 0 0 0 0 7.4492 -6.2182 -8.7712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 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 12 47 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 37 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 36 67 1 0 0 0 37 68 1 0 0 0 M END > ZINC00762246 > 33_S_37_35_32_34 > 2.80486 > 9.47546e-05 > 1 > 33_S_37_35_32_34 $$$$ ZINC00762422 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -1.0811 -3.1237 0.2797 C 0 0 0 0 0 0 -0.3780 -1.7988 0.1885 C 0 0 0 0 0 0 -0.9069 -0.5281 0.2030 C 0 0 0 0 0 0 0.1762 0.4019 0.0549 C 0 0 0 0 0 0 0.2979 1.8113 -0.0231 C 0 0 0 0 0 0 1.5457 2.4530 -0.1471 C 0 0 0 0 0 0 2.7211 1.6660 -0.1946 C 0 0 0 0 0 0 2.6354 0.2640 -0.1234 C 0 0 0 0 0 0 1.3777 -0.3600 -0.0043 C 0 0 0 0 0 0 1.0130 -1.7014 0.0815 N 0 0 0 0 0 0 1.9434 -2.8236 0.0623 C 0 0 0 0 0 0 2.0555 -3.4817 1.4276 C 0 0 0 0 0 0 1.7607 -4.8626 1.5781 C 0 0 0 0 0 0 1.8549 -5.4881 2.8423 C 0 0 0 0 0 0 2.2498 -4.7004 3.9348 C 0 0 0 0 0 0 2.5402 -3.3596 3.7930 C 0 0 0 0 0 0 2.4549 -2.7144 2.5495 C 0 0 0 0 0 0 2.8923 -2.8407 4.9963 O 0 0 0 0 0 0 2.8100 -3.9034 5.9109 C 0 0 0 0 0 0 2.4100 -5.0662 5.2316 O 0 0 0 0 0 0 1.5287 3.8282 -0.2114 O 0 0 0 0 0 0 2.7656 4.5183 -0.3434 C 0 0 0 0 0 0 2.5804 6.0236 -0.4238 C 0 0 0 0 0 0 1.3670 6.5751 -0.8884 C 0 0 0 0 0 0 1.2102 7.9722 -0.9777 C 0 0 0 0 0 0 2.2682 8.8251 -0.6082 C 0 0 0 0 0 0 3.4838 8.2798 -0.1515 C 0 0 0 0 0 0 3.6401 6.8824 -0.0623 C 0 0 0 0 0 0 -2.3253 -0.0895 0.3155 C 0 0 0 0 0 0 -2.7703 0.9038 -0.2549 O 0 0 0 0 0 0 -3.0640 -0.8320 1.1400 N 0 0 0 0 0 0 -4.4730 -0.6302 1.4232 C 0 0 0 0 0 0 -4.8167 -1.3508 2.7332 C 0 0 1 0 0 0 -4.2914 -0.8816 3.5677 H 0 0 0 0 0 0 -6.3208 -1.3999 3.0394 C 0 0 0 0 0 0 -6.5191 -2.2969 4.1230 O 0 0 0 0 0 0 -4.4047 -2.6978 2.6511 O 0 0 0 0 0 0 -1.0841 -3.4894 1.3071 H 0 0 0 0 0 0 -2.1158 -3.0542 -0.0554 H 0 0 0 0 0 0 -0.6056 -3.8790 -0.3442 H 0 0 0 0 0 0 -0.5973 2.4146 0.0126 H 0 0 0 0 0 0 3.6990 2.1137 -0.2858 H 0 0 0 0 0 0 3.5383 -0.3238 -0.1584 H 0 0 0 0 0 0 1.6219 -3.5388 -0.6948 H 0 0 0 0 0 0 2.9306 -2.4834 -0.2479 H 0 0 0 0 0 0 1.4565 -5.4485 0.7230 H 0 0 0 0 0 0 1.6307 -6.5367 2.9691 H 0 0 0 0 0 0 2.6804 -1.6617 2.4605 H 0 0 0 0 0 0 3.7851 -4.0656 6.3716 H 0 0 0 0 0 0 2.0803 -3.6629 6.6849 H 0 0 0 0 0 0 3.4058 4.2906 0.5105 H 0 0 0 0 0 0 3.2801 4.1961 -1.2499 H 0 0 0 0 0 0 0.5528 5.9246 -1.1755 H 0 0 0 0 0 0 0.2773 8.3875 -1.3304 H 0 0 0 0 0 0 2.1474 9.8965 -0.6767 H 0 0 0 0 0 0 4.2967 8.9334 0.1298 H 0 0 0 0 0 0 4.5757 6.4701 0.2862 H 0 0 0 0 0 0 -2.6447 -1.6335 1.5907 H 0 0 0 0 0 0 -4.7029 0.4341 1.5031 H 0 0 0 0 0 0 -5.0571 -1.0279 0.5921 H 0 0 0 0 0 0 -6.6956 -0.4069 3.2932 H 0 0 0 0 0 0 -6.8844 -1.7519 2.1732 H 0 0 0 0 0 0 -7.4391 -2.3049 4.3483 H 0 0 0 0 0 0 -4.9322 -3.1231 3.3240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 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 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 21 22 1 0 0 0 22 23 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 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 37 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00762422 > 33_S_37_35_32_34 > 12.8379 > 5.77399e-05 > 1 > 33_S_37_35_32_34 $$$$ ZINC00764069 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -2.2399 -1.2167 2.1569 C 0 0 0 0 0 0 -3.3169 -0.4797 2.9003 C 0 0 0 0 0 0 -3.8860 -0.7628 4.1202 C 0 0 0 0 0 0 -4.8775 0.2405 4.3881 C 0 0 0 0 0 0 -5.7872 0.5127 5.4399 C 0 0 0 0 0 0 -6.6338 1.6380 5.4308 C 0 0 0 0 0 0 -6.5864 2.5250 4.3294 C 0 0 0 0 0 0 -5.6939 2.2855 3.2693 C 0 0 0 0 0 0 -4.8491 1.1581 3.2999 C 0 0 0 0 0 0 -3.8721 0.7082 2.4162 N 0 0 0 0 0 0 -3.4687 1.3926 1.1941 C 0 0 0 0 0 0 -2.0788 1.9984 1.3276 C 0 0 0 0 0 0 -1.1175 1.7952 0.3147 C 0 0 0 0 0 0 0.1728 2.3465 0.4410 C 0 0 0 0 0 0 0.5088 3.1035 1.5802 C 0 0 0 0 0 0 -0.4471 3.3114 2.5926 C 0 0 0 0 0 0 -1.7373 2.7634 2.4651 C 0 0 0 0 0 0 -7.4585 1.7996 6.5208 O 0 0 0 0 0 0 -8.3333 2.9177 6.5424 C 0 0 0 0 0 0 -3.5734 -1.8506 5.0859 C 0 0 0 0 0 0 -4.3900 -2.3183 5.8793 O 0 0 0 0 0 0 -2.2769 -2.1537 5.1493 N 0 0 0 0 0 0 -1.6316 -2.8526 6.2504 C 0 0 1 0 0 0 -2.1769 -3.7776 6.4544 H 0 0 0 0 0 0 -0.2260 -3.2992 5.7796 C 0 0 0 0 0 0 0.3340 -2.4024 4.8261 O 0 0 0 0 0 0 -1.6102 -1.9764 7.5486 C 0 0 1 0 0 0 -0.7102 -2.1852 8.1281 H 0 0 0 0 0 0 -1.6570 -0.4600 7.3108 C 0 0 0 0 0 0 -2.8104 0.3011 7.6183 C 0 0 0 0 0 0 -2.8746 1.6692 7.2923 C 0 0 0 0 0 0 -1.7801 2.2965 6.6653 C 0 0 0 0 0 0 -0.6126 1.5591 6.3965 C 0 0 0 0 0 0 -0.5504 0.1899 6.7211 C 0 0 0 0 0 0 -1.8476 3.9991 6.2021 S 0 0 0 0 0 0 -3.5899 4.3839 5.8781 C 0 0 0 0 0 0 -2.6855 -2.4340 8.3417 O 0 0 0 0 0 0 -1.2610 -0.7858 2.3713 H 0 0 0 0 0 0 -2.2129 -2.2709 2.4318 H 0 0 0 0 0 0 -2.3938 -1.1796 1.0794 H 0 0 0 0 0 0 -5.8289 -0.1621 6.2817 H 0 0 0 0 0 0 -7.2188 3.3984 4.2788 H 0 0 0 0 0 0 -5.6574 2.9749 2.4412 H 0 0 0 0 0 0 -4.1766 2.1859 0.9585 H 0 0 0 0 0 0 -3.5124 0.6889 0.3630 H 0 0 0 0 0 0 -1.3638 1.2144 -0.5621 H 0 0 0 0 0 0 0.9063 2.1884 -0.3363 H 0 0 0 0 0 0 1.4984 3.5255 1.6783 H 0 0 0 0 0 0 -0.1948 3.8895 3.4705 H 0 0 0 0 0 0 -2.4591 2.9249 3.2531 H 0 0 0 0 0 0 -8.9181 2.8985 7.4619 H 0 0 0 0 0 0 -7.7792 3.8571 6.5238 H 0 0 0 0 0 0 -9.0331 2.8923 5.7061 H 0 0 0 0 0 0 -1.6320 -1.6865 4.5262 H 0 0 0 0 0 0 0.4542 -3.4344 6.6218 H 0 0 0 0 0 0 -0.3076 -4.2743 5.2966 H 0 0 0 0 0 0 1.1773 -2.7347 4.5501 H 0 0 0 0 0 0 -3.6728 -0.1607 8.0759 H 0 0 0 0 0 0 -3.7754 2.2186 7.5176 H 0 0 0 0 0 0 0.2288 2.0399 5.9198 H 0 0 0 0 0 0 0.3423 -0.3678 6.4816 H 0 0 0 0 0 0 -3.6789 5.3756 5.4353 H 0 0 0 0 0 0 -4.0134 3.6573 5.1857 H 0 0 0 0 0 0 -4.1708 4.3683 6.8000 H 0 0 0 0 0 0 -3.4650 -2.3865 7.7952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 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 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 37 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 M END > ZINC00764069 > 23_S_22_27_25_24 > 27_R_37_23_29_28 > -8.80783 > 8.31189e-05 > 1 > 23_S_22_27_25_24 > 27_R_37_23_29_28 $$$$ ZINC00764228 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 7.3891 0.0168 -1.9155 C 0 0 0 0 0 0 7.4486 -1.4776 -2.0441 C 0 0 0 0 0 0 8.5408 -2.3127 -2.0938 C 0 0 0 0 0 0 8.0637 -3.6575 -2.2472 C 0 0 0 0 0 0 8.6564 -4.9391 -2.3584 C 0 0 0 0 0 0 7.8893 -6.1163 -2.4560 C 0 0 0 0 0 0 6.4770 -6.0189 -2.4627 C 0 0 0 0 0 0 5.8569 -4.7604 -2.3602 C 0 0 0 0 0 0 6.6423 -3.5970 -2.2530 C 0 0 0 0 0 0 6.2916 -2.2566 -2.1286 N 0 0 0 0 0 0 4.9237 -1.7626 -2.0780 C 0 0 0 0 0 0 4.3941 -1.7275 -0.6374 C 0 0 0 0 0 0 2.9659 -1.2238 -0.5723 C 0 0 0 0 0 0 1.8902 -2.1353 -0.6158 C 0 0 0 0 0 0 0.5634 -1.6657 -0.5617 C 0 0 0 0 0 0 0.3079 -0.2842 -0.4648 C 0 0 0 0 0 0 1.3799 0.6282 -0.4222 C 0 0 0 0 0 0 2.7070 0.1595 -0.4761 C 0 0 0 0 0 0 8.5848 -7.3019 -2.5268 O 0 0 0 0 0 0 7.8456 -8.5095 -2.6318 C 0 0 0 0 0 0 9.9892 -1.9934 -2.0025 C 0 0 0 0 0 0 10.8542 -2.5562 -2.6738 O 0 0 0 0 0 0 10.2939 -1.1323 -1.0312 N 0 0 0 0 0 0 11.6372 -0.8250 -0.5593 C 0 0 1 0 0 0 12.2450 -0.5137 -1.4125 H 0 0 0 0 0 0 11.5519 0.4189 0.3614 C 0 0 0 0 0 0 10.2756 0.5512 0.9807 O 0 0 0 0 0 0 12.3194 -2.0596 0.1203 C 0 0 1 0 0 0 13.0060 -1.7280 0.9000 H 0 0 0 0 0 0 11.3565 -3.0663 0.7628 C 0 0 0 0 0 0 11.1700 -4.3597 0.2183 C 0 0 0 0 0 0 10.2149 -5.2365 0.7664 C 0 0 0 0 0 0 9.4444 -4.8338 1.8732 C 0 0 0 0 0 0 9.6546 -3.5689 2.4519 C 0 0 0 0 0 0 10.6069 -2.6901 1.8992 C 0 0 0 0 0 0 8.2044 -5.8970 2.5361 S 0 0 0 0 0 0 7.3311 -6.5765 1.0991 C 0 0 0 0 0 0 13.1366 -2.6453 -0.8710 O 0 0 0 0 0 0 6.9430 0.3082 -0.9645 H 0 0 0 0 0 0 8.3768 0.4722 -1.9728 H 0 0 0 0 0 0 6.7967 0.4555 -2.7183 H 0 0 0 0 0 0 9.7331 -5.0167 -2.3579 H 0 0 0 0 0 0 5.8495 -6.8939 -2.5402 H 0 0 0 0 0 0 4.7808 -4.6894 -2.3609 H 0 0 0 0 0 0 4.2947 -2.4038 -2.6963 H 0 0 0 0 0 0 4.8733 -0.7730 -2.5304 H 0 0 0 0 0 0 5.0259 -1.0895 -0.0183 H 0 0 0 0 0 0 4.4444 -2.7234 -0.1946 H 0 0 0 0 0 0 2.0775 -3.1969 -0.6908 H 0 0 0 0 0 0 -0.2589 -2.3658 -0.5942 H 0 0 0 0 0 0 -0.7101 0.0754 -0.4230 H 0 0 0 0 0 0 1.1838 1.6880 -0.3480 H 0 0 0 0 0 0 3.5242 0.8656 -0.4442 H 0 0 0 0 0 0 8.5369 -9.3505 -2.6832 H 0 0 0 0 0 0 7.2057 -8.6616 -1.7616 H 0 0 0 0 0 0 7.2374 -8.5269 -3.5371 H 0 0 0 0 0 0 9.5583 -0.7568 -0.4475 H 0 0 0 0 0 0 12.3400 0.4162 1.1157 H 0 0 0 0 0 0 11.7132 1.3157 -0.2391 H 0 0 0 0 0 0 10.2774 1.3287 1.5224 H 0 0 0 0 0 0 11.7339 -4.6848 -0.6434 H 0 0 0 0 0 0 10.0715 -6.2100 0.3220 H 0 0 0 0 0 0 9.0685 -3.2648 3.3066 H 0 0 0 0 0 0 10.7370 -1.7113 2.3355 H 0 0 0 0 0 0 6.4799 -7.1744 1.4234 H 0 0 0 0 0 0 6.9647 -5.7680 0.4662 H 0 0 0 0 0 0 7.9882 -7.2108 0.5044 H 0 0 0 0 0 0 12.5656 -2.8335 -1.6124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 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 47 1 0 0 0 12 48 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 28 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 38 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 M END > ZINC00764228 > 24_S_23_28_26_25 > 28_R_38_24_30_29 > -7.95072 > 5.34588e-05 > 1 > 24_S_23_28_26_25 > 28_R_38_24_30_29 $$$$ ZINC00764465 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -0.9056 4.7682 0.1082 C 0 0 0 0 0 0 -0.3138 3.3898 0.0431 C 0 0 0 0 0 0 -0.9462 2.1720 -0.0529 C 0 0 0 0 0 0 0.0598 1.1492 -0.0307 C 0 0 0 0 0 0 0.0647 -0.2668 -0.0719 C 0 0 0 0 0 0 1.2583 -1.0146 -0.0614 C 0 0 0 0 0 0 2.4967 -0.3316 -0.0088 C 0 0 0 0 0 0 2.5270 1.0739 0.0372 C 0 0 0 0 0 0 1.3226 1.8047 0.0307 C 0 0 0 0 0 0 1.0674 3.1736 0.0710 N 0 0 0 0 0 0 2.0866 4.2141 0.1374 C 0 0 0 0 0 0 2.1658 5.0055 -1.1580 C 0 0 0 0 0 0 2.0203 6.4180 -1.1378 C 0 0 0 0 0 0 2.0847 7.1683 -2.3342 C 0 0 0 0 0 0 2.2986 6.4714 -3.5335 C 0 0 0 0 0 0 2.4444 5.1001 -3.5577 C 0 0 0 0 0 0 2.3852 4.3317 -2.3849 C 0 0 0 0 0 0 2.6379 4.6859 -4.8352 O 0 0 0 0 0 0 2.6153 5.8485 -5.6231 C 0 0 0 0 0 0 2.3961 6.9618 -4.7948 O 0 0 0 0 0 0 1.1302 -2.3845 -0.1079 O 0 0 0 0 0 0 2.3114 -3.1718 -0.0759 C 0 0 0 0 0 0 -2.3975 1.8587 -0.1358 C 0 0 0 0 0 0 -2.9109 0.9021 0.4384 O 0 0 0 0 0 0 -3.0851 2.6691 -0.9476 N 0 0 0 0 0 0 -4.5129 2.5545 -1.2203 C 0 0 0 0 0 0 -4.8152 1.4251 -2.2199 C 0 0 0 0 0 0 -6.2969 1.3225 -2.5268 C 0 0 0 0 0 0 -7.1477 0.6126 -1.6516 C 0 0 0 0 0 0 -8.5265 0.5199 -1.9277 C 0 0 0 0 0 0 -9.0499 1.1409 -3.0776 C 0 0 0 0 0 0 -8.2076 1.8460 -3.9587 C 0 0 0 0 0 0 -6.8289 1.9388 -3.6808 C 0 0 0 0 0 0 -10.7991 0.9989 -3.4334 S 0 0 0 0 0 0 -11.5708 1.6412 -2.3624 O 0 0 0 0 0 0 -11.0214 1.3388 -4.8449 O 0 0 0 0 0 0 -11.0806 -0.6721 -3.3035 N 0 0 0 0 0 0 -0.8620 5.2549 -0.8666 H 0 0 0 0 0 0 -1.9465 4.7442 0.4300 H 0 0 0 0 0 0 -0.3752 5.3978 0.8217 H 0 0 0 0 0 0 -0.8787 -0.7916 -0.1096 H 0 0 0 0 0 0 3.4357 -0.8642 -0.0022 H 0 0 0 0 0 0 3.4775 1.5811 0.0758 H 0 0 0 0 0 0 1.8708 4.8663 0.9838 H 0 0 0 0 0 0 3.0605 3.7703 0.3397 H 0 0 0 0 0 0 1.8563 6.9331 -0.2024 H 0 0 0 0 0 0 1.9746 8.2426 -2.3311 H 0 0 0 0 0 0 2.4977 3.2580 -2.4257 H 0 0 0 0 0 0 3.5701 5.9588 -6.1387 H 0 0 0 0 0 0 1.8142 5.7762 -6.3596 H 0 0 0 0 0 0 2.0406 -4.2270 -0.1072 H 0 0 0 0 0 0 2.9484 -2.9693 -0.9378 H 0 0 0 0 0 0 2.8775 -3.0039 0.8413 H 0 0 0 0 0 0 -2.5655 3.3989 -1.4090 H 0 0 0 0 0 0 -5.0528 2.3865 -0.2860 H 0 0 0 0 0 0 -4.8667 3.5068 -1.6162 H 0 0 0 0 0 0 -4.2633 1.5828 -3.1474 H 0 0 0 0 0 0 -4.4755 0.4668 -1.8229 H 0 0 0 0 0 0 -6.7458 0.1391 -0.7662 H 0 0 0 0 0 0 -9.1894 -0.0193 -1.2664 H 0 0 0 0 0 0 -8.6246 2.3121 -4.8399 H 0 0 0 0 0 0 -6.1852 2.4836 -4.3567 H 0 0 0 0 0 0 -12.0861 -0.8185 -3.2506 H 0 0 0 0 0 0 -10.6940 -1.1301 -4.1255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 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 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 21 22 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00764465 > -5.14665 > 6.84814e-05 > 1 $$$$ ZINC00764466 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 5.3682 4.0672 0.0973 C 0 0 0 0 0 0 3.8921 3.6672 0.0956 C 0 0 0 0 0 0 3.8154 2.2504 0.0412 O 0 0 0 0 0 0 2.5716 1.6597 0.0448 C 0 0 0 0 0 0 1.3497 2.3733 0.0740 C 0 0 0 0 0 0 0.1261 1.6795 0.0759 C 0 0 0 0 0 0 0.1154 0.2710 0.0487 C 0 0 0 0 0 0 1.3263 -0.4774 0.0100 C 0 0 0 0 0 0 2.5406 0.2518 0.0129 C 0 0 0 0 0 0 0.9637 -1.8647 -0.0429 C 0 0 0 0 0 0 -0.4083 -1.9460 0.0135 C 0 0 0 0 0 0 -0.9304 -0.6493 0.0462 N 0 0 0 0 0 0 -2.3473 -0.3071 0.0782 C 0 0 0 0 0 0 -3.0310 -0.6238 -1.2419 C 0 0 0 0 0 0 -4.1694 -1.4724 -1.2670 C 0 0 0 0 0 0 -4.8131 -1.7823 -2.4869 C 0 0 0 0 0 0 -4.2910 -1.2226 -3.6633 C 0 0 0 0 0 0 -3.1880 -0.3948 -3.6436 C 0 0 0 0 0 0 -2.5308 -0.0708 -2.4467 C 0 0 0 0 0 0 -2.8960 0.0038 -4.9073 O 0 0 0 0 0 0 -3.8605 -0.5982 -5.7321 C 0 0 0 0 0 0 -4.7268 -1.3699 -4.9398 O 0 0 0 0 0 0 -1.2905 -3.1607 0.0360 C 0 0 0 0 0 0 1.9780 -2.9498 -0.1138 C 0 0 0 0 0 0 3.0457 -2.9105 0.4918 O 0 0 0 0 0 0 1.6573 -3.9424 -0.9507 N 0 0 0 0 0 0 2.4944 -5.1060 -1.2180 C 0 0 0 0 0 0 3.6478 -4.7718 -2.1795 C 0 0 0 0 0 0 4.5027 -5.9875 -2.4819 C 0 0 0 0 0 0 5.5267 -6.3664 -1.5864 C 0 0 0 0 0 0 6.3198 -7.4995 -1.8574 C 0 0 0 0 0 0 6.0827 -8.2508 -3.0246 C 0 0 0 0 0 0 5.0669 -7.8773 -3.9245 C 0 0 0 0 0 0 4.2738 -6.7448 -3.6517 C 0 0 0 0 0 0 7.0910 -9.6829 -3.3957 S 0 0 0 0 0 0 8.2056 -9.7406 -2.4412 O 0 0 0 0 0 0 6.2242 -10.8443 -3.6316 O 0 0 0 0 0 0 7.7788 -9.2773 -4.8954 N 0 0 0 0 0 0 5.8848 3.6418 0.9579 H 0 0 0 0 0 0 5.8686 3.7105 -0.8031 H 0 0 0 0 0 0 5.4804 5.1504 0.1386 H 0 0 0 0 0 0 3.3931 4.1090 -0.7682 H 0 0 0 0 0 0 3.4096 4.0406 1.0002 H 0 0 0 0 0 0 1.3259 3.4523 0.0957 H 0 0 0 0 0 0 -0.7969 2.2360 0.0969 H 0 0 0 0 0 0 3.4754 -0.2891 -0.0068 H 0 0 0 0 0 0 -2.8205 -0.8393 0.9035 H 0 0 0 0 0 0 -2.4704 0.7535 0.2938 H 0 0 0 0 0 0 -4.5536 -1.8918 -0.3485 H 0 0 0 0 0 0 -5.6789 -2.4269 -2.5182 H 0 0 0 0 0 0 -1.6657 0.5762 -2.4530 H 0 0 0 0 0 0 -4.4300 0.1736 -6.2513 H 0 0 0 0 0 0 -3.3675 -1.2374 -6.4654 H 0 0 0 0 0 0 -2.1220 -3.0381 0.7293 H 0 0 0 0 0 0 -1.7044 -3.3572 -0.9534 H 0 0 0 0 0 0 -0.7459 -4.0475 0.3591 H 0 0 0 0 0 0 0.7779 -3.8622 -1.4362 H 0 0 0 0 0 0 2.8880 -5.4989 -0.2782 H 0 0 0 0 0 0 1.8694 -5.8908 -1.6449 H 0 0 0 0 0 0 3.2567 -4.3632 -3.1121 H 0 0 0 0 0 0 4.2854 -3.9963 -1.7513 H 0 0 0 0 0 0 5.7054 -5.7902 -0.6888 H 0 0 0 0 0 0 7.1048 -7.7961 -1.1766 H 0 0 0 0 0 0 4.9059 -8.4679 -4.8149 H 0 0 0 0 0 0 3.4923 -6.4629 -4.3429 H 0 0 0 0 0 0 8.4990 -8.5757 -4.7401 H 0 0 0 0 0 0 8.1831 -10.1219 -5.2934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 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 46 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 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 51 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 35 37 2 0 0 0 35 38 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC00764466 > -7.19756 > 6.52336e-05 > 1 $$$$ ZINC00764536 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -5.0346 -5.8364 -4.7143 C 0 0 0 0 0 0 -4.0755 -5.3093 -3.6460 C 0 0 0 0 0 0 -2.8030 -5.1176 -4.2462 O 0 0 0 0 0 0 -1.7703 -4.6557 -3.4612 C 0 0 0 0 0 0 -1.8938 -4.3345 -2.0883 C 0 0 0 0 0 0 -0.7791 -3.8676 -1.3686 C 0 0 0 0 0 0 0.4644 -3.7212 -2.0141 C 0 0 0 0 0 0 0.6215 -4.0279 -3.3962 C 0 0 0 0 0 0 -0.5204 -4.4963 -4.0911 C 0 0 0 0 0 0 1.9831 -3.7347 -3.7408 C 0 0 0 0 0 0 2.6316 -3.3379 -2.5956 C 0 0 0 0 0 0 1.7036 -3.2842 -1.5526 N 0 0 0 0 0 0 1.9844 -2.8263 -0.1976 C 0 0 0 0 0 0 2.1968 -1.3215 -0.1679 C 0 0 0 0 0 0 3.4482 -0.7840 0.2348 C 0 0 0 0 0 0 3.6689 0.6122 0.2338 C 0 0 0 0 0 0 2.6128 1.4422 -0.1720 C 0 0 0 0 0 0 1.3935 0.9254 -0.5571 C 0 0 0 0 0 0 1.1481 -0.4564 -0.5661 C 0 0 0 0 0 0 0.5587 1.9380 -0.9021 O 0 0 0 0 0 0 1.2961 3.1201 -0.7235 C 0 0 0 0 0 0 2.5828 2.7956 -0.2636 O 0 0 0 0 0 0 4.0722 -2.9755 -2.3944 C 0 0 0 0 0 0 2.5039 -3.8738 -5.1262 C 0 0 0 0 0 0 2.1652 -4.7782 -5.8860 O 0 0 0 0 0 0 3.3019 -2.8747 -5.5066 N 0 0 0 0 0 0 3.7980 -2.6533 -6.8602 C 0 0 1 0 0 0 3.9518 -3.6323 -7.3203 H 0 0 0 0 0 0 2.6952 -1.9634 -7.6908 C 0 0 0 0 0 0 2.3147 -0.7326 -7.0972 O 0 0 0 0 0 0 5.1547 -1.8798 -6.8832 C 0 0 1 0 0 0 5.0556 -1.0081 -7.5330 H 0 0 0 0 0 0 5.6321 -1.3454 -5.5275 C 0 0 0 0 0 0 6.7070 -1.9451 -4.8298 C 0 0 0 0 0 0 7.1266 -1.4342 -3.5857 C 0 0 0 0 0 0 6.4755 -0.3171 -3.0239 C 0 0 0 0 0 0 5.4071 0.2865 -3.7130 C 0 0 0 0 0 0 4.9924 -0.2209 -4.9600 C 0 0 0 0 0 0 6.9561 0.3320 -1.4524 S 0 0 0 0 0 0 8.6329 -0.2572 -1.0918 C 0 0 0 0 0 0 6.1202 -2.7044 -7.5059 O 0 0 0 0 0 0 -5.1249 -5.1289 -5.5387 H 0 0 0 0 0 0 -4.6791 -6.7826 -5.1226 H 0 0 0 0 0 0 -6.0294 -6.0005 -4.3006 H 0 0 0 0 0 0 -4.0066 -6.0279 -2.8279 H 0 0 0 0 0 0 -4.4536 -4.3673 -3.2459 H 0 0 0 0 0 0 -2.8330 -4.4370 -1.5661 H 0 0 0 0 0 0 -0.8870 -3.6226 -0.3244 H 0 0 0 0 0 0 -0.4298 -4.7418 -5.1388 H 0 0 0 0 0 0 2.8568 -3.3552 0.1859 H 0 0 0 0 0 0 1.1574 -3.0843 0.4629 H 0 0 0 0 0 0 4.2532 -1.4405 0.5310 H 0 0 0 0 0 0 4.6216 1.0297 0.5247 H 0 0 0 0 0 0 0.1906 -0.8419 -0.8843 H 0 0 0 0 0 0 0.7961 3.7562 0.0077 H 0 0 0 0 0 0 1.3708 3.6511 -1.6731 H 0 0 0 0 0 0 4.4671 -3.3985 -1.4716 H 0 0 0 0 0 0 4.6987 -3.3497 -3.2028 H 0 0 0 0 0 0 4.1905 -1.8941 -2.3458 H 0 0 0 0 0 0 3.4678 -2.1288 -4.8478 H 0 0 0 0 0 0 3.0389 -1.7891 -8.7117 H 0 0 0 0 0 0 1.8185 -2.6097 -7.7633 H 0 0 0 0 0 0 1.5130 -0.4352 -7.5040 H 0 0 0 0 0 0 7.2261 -2.7979 -5.2403 H 0 0 0 0 0 0 7.9447 -1.9146 -3.0729 H 0 0 0 0 0 0 4.9025 1.1398 -3.2821 H 0 0 0 0 0 0 4.1723 0.2549 -5.4801 H 0 0 0 0 0 0 9.0074 0.2200 -0.1861 H 0 0 0 0 0 0 8.6394 -1.3356 -0.9345 H 0 0 0 0 0 0 9.3083 -0.0136 -1.9123 H 0 0 0 0 0 0 6.1885 -3.5000 -7.0008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 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 49 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 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 54 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 31 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 41 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 41 71 1 0 0 0 M END > ZINC00764536 > 27_S_26_31_29_28 > 31_R_41_27_33_32 > 4.39814 > 4.43455e-05 > 1 > 27_S_26_31_29_28 > 31_R_41_27_33_32 $$$$ ZINC00764858 3D Structure written by MMmdl. 76 80 0 0 1 0 999 V2000 -0.3719 -6.0427 -9.2427 C 0 0 0 0 0 0 -0.5729 -4.6092 -8.7977 C 0 0 0 0 0 0 0.3824 -3.9841 -7.9703 C 0 0 0 0 0 0 0.1920 -2.6524 -7.5528 C 0 0 0 0 0 0 -0.9478 -1.9297 -7.9725 C 0 0 0 0 0 0 -1.9151 -2.5693 -8.7754 C 0 0 0 0 0 0 -1.7253 -3.9005 -9.1946 C 0 0 0 0 0 0 -1.1724 -0.5151 -7.5152 C 0 0 0 0 0 0 -2.1510 -0.2887 -6.8037 O 0 0 0 0 0 0 -0.2687 0.4414 -7.8720 N 0 0 0 0 0 0 0.6783 0.2719 -8.9936 C 0 0 0 0 0 0 0.0685 0.7202 -10.3334 C 0 0 1 0 0 0 -0.1994 1.7755 -10.2961 H 0 0 0 0 0 0 0.9950 0.4851 -11.5329 C 0 0 0 0 0 0 0.0426 0.0123 -12.6105 C 0 0 0 0 0 0 -0.9606 -0.7866 -11.7927 C 0 0 0 0 0 0 -1.1222 -0.0124 -10.6130 O 0 0 0 0 0 0 -0.1697 1.7440 -7.1659 C 0 0 1 0 0 0 0.7801 2.2147 -7.4157 H 0 0 0 0 0 0 -1.2772 2.7167 -7.6236 C 0 0 0 0 0 0 -1.3968 3.9534 -6.7107 C 0 0 0 0 0 0 -1.6426 3.5510 -5.3663 O 0 0 0 0 0 0 -0.8637 2.5460 -4.8377 C 0 0 0 0 0 0 -0.1267 1.6422 -5.6418 C 0 0 0 0 0 0 0.6688 0.6511 -5.0248 C 0 0 0 0 0 0 0.6946 0.5089 -3.6226 C 0 0 0 0 0 0 -0.0523 1.4081 -2.8283 C 0 0 0 0 0 0 -0.8259 2.4155 -3.4363 C 0 0 0 0 0 0 1.5274 -0.5758 -3.0038 C 0 0 0 0 0 0 2.5414 -0.9988 -3.5568 O 0 0 0 0 0 0 1.0445 -1.0966 -1.8737 N 0 0 0 0 0 0 1.6408 -2.2068 -1.1501 C 0 0 0 0 0 0 1.0480 -2.3608 0.2460 C 0 0 0 0 0 0 1.9155 -2.2885 1.3578 C 0 0 0 0 0 0 1.4159 -2.4106 2.6681 C 0 0 0 0 0 0 0.0389 -2.6049 2.8776 C 0 0 0 0 0 0 -0.8356 -2.6806 1.7779 C 0 0 0 0 0 0 -0.3403 -2.5649 0.4633 C 0 0 0 0 0 0 -1.2092 -2.6475 -0.5566 N 0 0 0 0 0 0 -2.6258 4.7821 -7.1140 C 0 0 0 0 0 0 -0.1411 4.8478 -6.7466 C 0 0 0 0 0 0 -0.8276 -6.7254 -8.5252 H 0 0 0 0 0 0 -0.8273 -6.2148 -10.2183 H 0 0 0 0 0 0 0.6890 -6.2821 -9.3198 H 0 0 0 0 0 0 1.2601 -4.5243 -7.6456 H 0 0 0 0 0 0 0.9219 -2.1854 -6.9067 H 0 0 0 0 0 0 -2.8007 -2.0274 -9.0770 H 0 0 0 0 0 0 -2.4717 -4.3739 -9.8160 H 0 0 0 0 0 0 1.5939 0.8338 -8.8112 H 0 0 0 0 0 0 1.0231 -0.7551 -9.0884 H 0 0 0 0 0 0 1.5509 1.3784 -11.8191 H 0 0 0 0 0 0 1.7169 -0.3040 -11.3175 H 0 0 0 0 0 0 0.5281 -0.5800 -13.3865 H 0 0 0 0 0 0 -0.4517 0.8627 -13.0819 H 0 0 0 0 0 0 -0.5544 -1.7642 -11.5269 H 0 0 0 0 0 0 -1.9090 -0.9371 -12.3089 H 0 0 0 0 0 0 -2.2376 2.2001 -7.6016 H 0 0 0 0 0 0 -1.1239 3.0190 -8.6582 H 0 0 0 0 0 0 1.2528 -0.0266 -5.6306 H 0 0 0 0 0 0 -0.0360 1.3401 -1.7504 H 0 0 0 0 0 0 -1.3960 3.0998 -2.8254 H 0 0 0 0 0 0 0.1661 -0.7473 -1.5179 H 0 0 0 0 0 0 1.4775 -3.1295 -1.7083 H 0 0 0 0 0 0 2.7216 -2.0667 -1.0887 H 0 0 0 0 0 0 2.9743 -2.1325 1.2113 H 0 0 0 0 0 0 2.0886 -2.3513 3.5118 H 0 0 0 0 0 0 -0.3486 -2.6954 3.8817 H 0 0 0 0 0 0 -1.8906 -2.8285 1.9573 H 0 0 0 0 0 0 -0.8699 -2.8664 -1.4831 H 0 0 0 0 0 0 -2.1501 -2.9674 -0.3735 H 0 0 0 0 0 0 -2.7519 5.6447 -6.4592 H 0 0 0 0 0 0 -2.5428 5.1492 -8.1371 H 0 0 0 0 0 0 -3.5386 4.1890 -7.0465 H 0 0 0 0 0 0 0.7449 4.3303 -6.3799 H 0 0 0 0 0 0 0.0708 5.1931 -7.7585 H 0 0 0 0 0 0 -0.2742 5.7285 -6.1178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 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 46 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 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 51 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 16 56 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 57 1 0 0 0 20 58 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 25 26 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 37 68 1 0 0 0 38 39 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 40 71 1 0 0 0 40 72 1 0 0 0 40 73 1 0 0 0 41 74 1 0 0 0 41 75 1 0 0 0 41 76 1 0 0 0 M END > ZINC00764858 > 12_R_17_11_14_13 > 18_S_10_24_20_19 > 15.8353 > 6.8013e-05 > 1 > 12_R_17_11_14_13 > 18_S_10_24_20_19 $$$$ ZINC00774079 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 1.6370 -0.4327 -7.0185 C 0 0 0 0 0 0 2.1823 0.8396 -7.3350 O 0 0 0 0 0 0 1.5671 1.9567 -6.8146 C 0 0 0 0 0 0 2.1240 3.2068 -7.1429 C 0 0 0 0 0 0 1.5565 4.3990 -6.6530 C 0 0 0 0 0 0 0.4169 4.3691 -5.8188 C 0 0 0 0 0 0 -0.1391 3.1147 -5.4857 C 0 0 0 0 0 0 0.4249 1.9220 -5.9793 C 0 0 0 0 0 0 -0.1657 5.6307 -5.3303 C 0 0 0 0 0 0 -1.5113 6.0123 -5.0583 C 0 0 0 0 0 0 -1.4752 7.3349 -4.7267 C 0 0 0 0 0 0 -0.1801 7.7402 -4.6989 O 0 0 0 0 0 0 0.6349 6.6624 -5.0759 N 0 0 0 0 0 0 -2.5076 8.3139 -4.4027 C 0 0 0 0 0 0 -3.4513 7.9996 -3.3935 C 0 0 0 0 0 0 -4.4367 8.9437 -3.0753 C 0 0 0 0 0 0 -4.4894 10.1676 -3.7026 C 0 0 0 0 0 0 -3.5691 10.5207 -4.6987 C 0 0 0 0 0 0 -2.5747 9.5787 -5.0650 C 0 0 0 0 0 0 -1.6419 9.9333 -6.1477 N 0 3 0 0 0 0 -1.1640 11.0625 -6.1307 O 0 0 0 0 0 0 -1.4424 9.1118 -7.0352 O 0 5 0 0 0 0 -5.5250 10.8893 -3.2059 O 0 0 0 0 0 0 -6.1223 10.0805 -2.2249 C 0 0 0 0 0 0 -5.4417 8.8518 -2.1684 O 0 0 0 0 0 0 -2.7427 5.1927 -5.2292 C 0 0 0 0 0 0 -3.3589 5.1828 -6.2904 O 0 0 0 0 0 0 -3.1433 4.5350 -4.1365 N 0 0 0 0 0 0 -4.3832 3.7702 -4.0324 C 0 0 1 0 0 0 -4.5154 3.2276 -4.9713 H 0 0 0 0 0 0 -4.3036 2.7178 -2.9037 C 0 0 0 0 0 0 -3.0560 1.8501 -2.9521 C 0 0 0 0 0 0 -2.9979 0.7465 -3.8291 C 0 0 0 0 0 0 -1.8544 -0.0749 -3.8580 C 0 0 0 0 0 0 -0.7605 0.2094 -3.0178 C 0 0 0 0 0 0 -0.8117 1.3145 -2.1467 C 0 0 0 0 0 0 -1.9586 2.1308 -2.1097 C 0 0 0 0 0 0 -5.5759 4.7326 -3.8613 C 0 0 0 0 0 0 -5.4394 5.4522 -2.6483 O 0 0 0 0 0 0 1.6598 -0.6201 -5.9440 H 0 0 0 0 0 0 0.6126 -0.5284 -7.3809 H 0 0 0 0 0 0 2.2310 -1.2087 -7.5010 H 0 0 0 0 0 0 2.9953 3.2514 -7.7799 H 0 0 0 0 0 0 1.9991 5.3470 -6.9240 H 0 0 0 0 0 0 -0.9999 3.0470 -4.8398 H 0 0 0 0 0 0 -0.0396 0.9906 -5.6989 H 0 0 0 0 0 0 -3.4147 7.0553 -2.8717 H 0 0 0 0 0 0 -3.6271 11.4817 -5.1886 H 0 0 0 0 0 0 -7.1702 9.9123 -2.4766 H 0 0 0 0 0 0 -6.0611 10.5777 -1.2556 H 0 0 0 0 0 0 -2.5962 4.6103 -3.2945 H 0 0 0 0 0 0 -5.1830 2.0737 -2.9398 H 0 0 0 0 0 0 -4.3416 3.2074 -1.9296 H 0 0 0 0 0 0 -3.8327 0.5204 -4.4770 H 0 0 0 0 0 0 -1.8166 -0.9235 -4.5258 H 0 0 0 0 0 0 0.1182 -0.4191 -3.0407 H 0 0 0 0 0 0 0.0273 1.5314 -1.5011 H 0 0 0 0 0 0 -1.9926 2.9678 -1.4269 H 0 0 0 0 0 0 -5.6346 5.4320 -4.6974 H 0 0 0 0 0 0 -6.5157 4.1786 -3.8495 H 0 0 0 0 0 0 -6.0507 6.1763 -2.6473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 13 2 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 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 38 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 36 2 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 36 57 1 0 0 0 37 58 1 0 0 0 38 39 1 0 0 0 38 59 1 0 0 0 38 60 1 0 0 0 39 61 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00774079 > 29_S_28_38_31_30 > 5.83921 > 7.76966e-05 > 1 > 29_S_28_38_31_30 $$$$ ZINC00776376 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 7.4392 -3.0863 1.8252 C 0 0 0 0 0 0 7.5704 -2.5578 0.5147 O 0 0 0 0 0 0 7.3331 -1.2128 0.3208 C 0 0 0 0 0 0 6.9700 -0.3220 1.3613 C 0 0 0 0 0 0 6.7362 1.0381 1.0878 C 0 0 0 0 0 0 6.8586 1.5317 -0.2252 C 0 0 0 0 0 0 7.2379 0.6514 -1.2585 C 0 0 0 0 0 0 7.4719 -0.7210 -0.9974 C 0 0 0 0 0 0 7.8240 -1.6337 -1.9698 O 0 0 0 0 0 0 8.1356 -1.1608 -3.2739 C 0 0 0 0 0 0 8.5259 -2.2832 -4.2191 C 0 0 0 0 0 0 8.4938 -2.0650 -5.6126 C 0 0 0 0 0 0 8.8643 -3.0934 -6.5014 C 0 0 0 0 0 0 9.2730 -4.3443 -6.0001 C 0 0 0 0 0 0 9.3128 -4.5655 -4.6099 C 0 0 0 0 0 0 8.9424 -3.5370 -3.7213 C 0 0 0 0 0 0 6.5769 2.9412 -0.5161 C 0 0 0 0 0 0 5.7931 3.5356 -1.5464 C 0 0 0 0 0 0 5.9129 4.8904 -1.3879 C 0 0 0 0 0 0 6.6919 5.1094 -0.2910 O 0 0 0 0 0 0 7.0942 3.8832 0.2576 N 0 0 0 0 0 0 5.4066 6.0885 -2.0556 C 0 0 0 0 0 0 5.7290 7.4265 -1.6961 C 0 0 0 0 0 0 5.0332 8.2182 -2.5670 C 0 0 0 0 0 0 4.3021 7.4609 -3.4347 O 0 0 0 0 0 0 4.5406 6.1583 -3.1107 C 0 0 0 0 0 0 5.0324 2.8147 -2.6121 C 0 0 0 0 0 0 5.0788 3.1743 -3.7852 O 0 0 0 0 0 0 4.2956 1.7809 -2.1972 N 0 0 0 0 0 0 3.4884 0.9053 -3.0296 C 0 0 1 0 0 0 3.0785 1.4600 -3.8765 H 0 0 0 0 0 0 4.3640 -0.2501 -3.5616 C 0 0 0 0 0 0 3.5387 -1.3459 -4.2492 C 0 0 0 0 0 0 2.4584 -1.8864 -3.3030 C 0 0 0 0 0 0 1.5387 -0.7530 -2.8232 C 0 0 0 0 0 0 2.3195 0.3941 -2.1555 C 0 0 1 0 0 0 1.6305 1.2190 -1.9633 H 0 0 0 0 0 0 2.8271 -0.0295 -0.8981 O 0 0 0 0 0 0 8.1443 -2.6211 2.5153 H 0 0 0 0 0 0 6.4240 -2.9636 2.2049 H 0 0 0 0 0 0 7.6557 -4.1543 1.8042 H 0 0 0 0 0 0 6.8605 -0.6576 2.3805 H 0 0 0 0 0 0 6.4551 1.7087 1.8875 H 0 0 0 0 0 0 7.3345 1.0556 -2.2538 H 0 0 0 0 0 0 7.2741 -0.6490 -3.7016 H 0 0 0 0 0 0 8.9620 -0.4501 -3.2263 H 0 0 0 0 0 0 8.1835 -1.1066 -6.0032 H 0 0 0 0 0 0 8.8361 -2.9220 -7.5678 H 0 0 0 0 0 0 9.5577 -5.1334 -6.6811 H 0 0 0 0 0 0 9.6279 -5.5236 -4.2226 H 0 0 0 0 0 0 8.9769 -3.7135 -2.6553 H 0 0 0 0 0 0 6.3841 7.7609 -0.9045 H 0 0 0 0 0 0 4.9461 9.2867 -2.7034 H 0 0 0 0 0 0 4.0254 5.4307 -3.7203 H 0 0 0 0 0 0 4.2614 1.5298 -1.2173 H 0 0 0 0 0 0 4.9183 -0.7000 -2.7360 H 0 0 0 0 0 0 5.1060 0.1410 -4.2583 H 0 0 0 0 0 0 4.1959 -2.1573 -4.5654 H 0 0 0 0 0 0 3.0784 -0.9494 -5.1552 H 0 0 0 0 0 0 2.9300 -2.3700 -2.4459 H 0 0 0 0 0 0 1.8723 -2.6553 -3.8076 H 0 0 0 0 0 0 0.9972 -0.3551 -3.6828 H 0 0 0 0 0 0 0.7786 -1.1454 -2.1471 H 0 0 0 0 0 0 2.1328 -0.4583 -0.4203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 51 1 0 0 0 17 21 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 22 1 0 0 0 20 21 1 0 0 0 22 26 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 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 36 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 64 1 0 0 0 M END > ZINC00776376 > 30_S_29_36_32_31 > 36_R_38_30_35_37 > 1.66206 > 0.00012365 > 1 > 30_S_29_36_32_31 > 36_R_38_30_35_37 $$$$ ZINC00776429 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 6.0690 2.6953 1.7690 C 0 0 0 0 0 0 5.1560 1.6977 1.0420 C 0 0 0 0 0 0 3.7267 2.2244 0.8386 C 0 0 1 0 0 0 3.7676 3.1783 0.3086 H 0 0 0 0 0 0 2.8431 1.2532 0.0410 C 0 0 0 0 0 0 1.4731 1.7334 0.0804 N 0 0 0 0 0 0 0.4887 1.3014 -0.7113 C 0 0 0 0 0 0 0.6679 0.4767 -1.6021 O 0 0 0 0 0 0 -0.8507 1.9233 -0.4855 C 0 0 0 0 0 0 -1.7728 2.3439 -1.4883 C 0 0 0 0 0 0 -2.8701 2.8149 -0.9068 N 0 0 0 0 0 0 -2.6865 2.6853 0.4770 O 0 0 0 0 0 0 -1.4749 2.1173 0.7167 C 0 0 0 0 0 0 -1.1523 1.8493 2.1147 C 0 0 0 0 0 0 -1.7094 2.5162 3.2393 C 0 0 0 0 0 0 -1.1314 1.9299 4.3315 C 0 0 0 0 0 0 -0.2701 0.9393 3.9556 O 0 0 0 0 0 0 -0.3020 0.8937 2.5943 C 0 0 0 0 0 0 -1.6818 2.3555 -2.9562 C 0 0 0 0 0 0 -0.4746 2.6718 -3.6111 C 0 0 0 0 0 0 -0.4026 2.6771 -5.0160 C 0 0 0 0 0 0 -1.5440 2.3701 -5.7965 C 0 0 0 0 0 0 -2.7621 2.0594 -5.1504 C 0 0 0 0 0 0 -2.8194 2.0542 -3.7345 C 0 0 0 0 0 0 -3.8415 1.7743 -5.9609 O 0 0 0 0 0 0 -5.0881 1.4565 -5.3553 C 0 0 0 0 0 0 -6.1747 1.1633 -6.3759 C 0 0 0 0 0 0 -5.8558 0.9350 -7.7325 C 0 0 0 0 0 0 -6.8749 0.6528 -8.6634 C 0 0 0 0 0 0 -8.2175 0.5935 -8.2427 C 0 0 0 0 0 0 -8.5405 0.8154 -6.8901 C 0 0 0 0 0 0 -7.5211 1.0978 -5.9594 C 0 0 0 0 0 0 -1.5451 2.3562 -7.1761 O 0 0 0 0 0 0 -0.3332 2.6413 -7.8571 C 0 0 0 0 0 0 3.1171 2.4535 2.0972 O 0 0 0 0 0 0 6.1326 3.6388 1.2262 H 0 0 0 0 0 0 5.7018 2.9150 2.7721 H 0 0 0 0 0 0 7.0801 2.2996 1.8669 H 0 0 0 0 0 0 5.1380 0.7541 1.5889 H 0 0 0 0 0 0 5.5937 1.4725 0.0683 H 0 0 0 0 0 0 2.8774 0.2484 0.4647 H 0 0 0 0 0 0 3.1937 1.1792 -0.9906 H 0 0 0 0 0 0 1.2923 2.4329 0.7897 H 0 0 0 0 0 0 -2.4333 3.3186 3.2444 H 0 0 0 0 0 0 -1.2198 2.0825 5.3980 H 0 0 0 0 0 0 0.3202 0.1383 2.1366 H 0 0 0 0 0 0 0.4068 2.9129 -3.0366 H 0 0 0 0 0 0 0.5442 2.9206 -5.4715 H 0 0 0 0 0 0 -3.7340 1.8192 -3.2128 H 0 0 0 0 0 0 -4.9810 0.5770 -4.7185 H 0 0 0 0 0 0 -5.4191 2.2896 -4.7331 H 0 0 0 0 0 0 -4.8277 0.9772 -8.0639 H 0 0 0 0 0 0 -6.6240 0.4818 -9.7002 H 0 0 0 0 0 0 -8.9985 0.3772 -8.9572 H 0 0 0 0 0 0 -9.5700 0.7687 -6.5660 H 0 0 0 0 0 0 -7.7746 1.2654 -4.9227 H 0 0 0 0 0 0 0.0188 3.6503 -7.6387 H 0 0 0 0 0 0 0.4459 1.9213 -7.6033 H 0 0 0 0 0 0 -0.5027 2.5775 -8.9318 H 0 0 0 0 0 0 3.2170 1.6808 2.6340 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 35 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 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 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 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 33 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 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 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00776429 > 3_S_35_5_2_4 > -4.01972 > 4.78854e-05 > 1 > 3_S_35_5_2_4 $$$$ ZINC00776446 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 8.6039 -8.9902 -0.0201 C 0 0 0 0 0 0 7.4026 -8.0520 -0.2123 C 0 0 0 0 0 0 6.1353 -8.6140 0.4454 C 0 0 0 0 0 0 7.6991 -6.7401 0.3495 N 0 0 0 0 0 0 8.2763 -5.7249 -0.3072 C 0 0 0 0 0 0 8.5893 -5.7674 -1.4931 O 0 0 0 0 0 0 8.5459 -4.5170 0.5242 C 0 0 0 0 0 0 8.0706 -3.1918 0.3172 C 0 0 0 0 0 0 8.4946 -2.4154 1.3105 N 0 0 0 0 0 0 9.2811 -3.2151 2.1549 O 0 0 0 0 0 0 9.3073 -4.4750 1.6532 C 0 0 0 0 0 0 10.1008 -5.4736 2.3548 C 0 0 0 0 0 0 11.4001 -5.7613 1.8710 C 0 0 0 0 0 0 12.1754 -6.7026 2.5628 C 0 0 0 0 0 0 11.7019 -7.3411 3.6874 C 0 0 0 0 0 0 10.4178 -7.0885 4.1893 C 0 0 0 0 0 0 9.6012 -6.1535 3.5059 C 0 0 0 0 0 0 8.2326 -5.9234 3.9925 N 0 3 0 0 0 0 8.0744 -5.7841 5.1992 O 0 0 0 0 0 0 7.3200 -5.9502 3.1717 O 0 5 0 0 0 0 12.6461 -8.1929 4.1591 O 0 0 0 0 0 0 13.7454 -8.0665 3.2927 C 0 0 0 0 0 0 13.4334 -7.1307 2.2922 O 0 0 0 0 0 0 7.2085 -2.6221 -0.7238 C 0 0 0 0 0 0 7.4538 -2.8654 -2.0888 C 0 0 0 0 0 0 6.6087 -2.3220 -3.0733 C 0 0 0 0 0 0 5.5012 -1.5178 -2.7074 C 0 0 0 0 0 0 5.2537 -1.2595 -1.3397 C 0 0 0 0 0 0 6.1119 -1.8148 -0.3583 C 0 0 0 0 0 0 4.1643 -0.4672 -1.0425 O 0 0 0 0 0 0 3.9185 -0.1207 0.3144 C 0 0 0 0 0 0 2.7103 0.7861 0.4776 C 0 0 0 0 0 0 2.2259 1.0710 1.7718 C 0 0 0 0 0 0 1.1118 1.9159 1.9444 C 0 0 0 0 0 0 0.4774 2.4829 0.8223 C 0 0 0 0 0 0 0.9586 2.2054 -0.4718 C 0 0 0 0 0 0 2.0727 1.3606 -0.6441 C 0 0 0 0 0 0 4.6319 -0.9547 -3.6186 O 0 0 0 0 0 0 4.8481 -1.1986 -4.9999 C 0 0 0 0 0 0 9.4916 -8.5986 -0.5190 H 0 0 0 0 0 0 8.8460 -9.1244 1.0347 H 0 0 0 0 0 0 8.4029 -9.9748 -0.4433 H 0 0 0 0 0 0 7.2088 -7.9495 -1.2828 H 0 0 0 0 0 0 5.2826 -7.9525 0.2861 H 0 0 0 0 0 0 5.8748 -9.5857 0.0241 H 0 0 0 0 0 0 6.2616 -8.7429 1.5210 H 0 0 0 0 0 0 7.4064 -6.5694 1.3036 H 0 0 0 0 0 0 11.7918 -5.2626 0.9958 H 0 0 0 0 0 0 10.0560 -7.6047 5.0667 H 0 0 0 0 0 0 13.9666 -9.0321 2.8359 H 0 0 0 0 0 0 14.6172 -7.7263 3.8534 H 0 0 0 0 0 0 8.2995 -3.4660 -2.3895 H 0 0 0 0 0 0 6.8352 -2.5380 -4.1056 H 0 0 0 0 0 0 5.9504 -1.6384 0.6938 H 0 0 0 0 0 0 4.7852 0.3945 0.7315 H 0 0 0 0 0 0 3.7448 -1.0245 0.9005 H 0 0 0 0 0 0 2.7097 0.6405 2.6365 H 0 0 0 0 0 0 0.7444 2.1296 2.9376 H 0 0 0 0 0 0 -0.3770 3.1311 0.9535 H 0 0 0 0 0 0 0.4748 2.6401 -1.3344 H 0 0 0 0 0 0 2.4355 1.1551 -1.6415 H 0 0 0 0 0 0 4.0766 -0.6907 -5.5786 H 0 0 0 0 0 0 5.8137 -0.8107 -5.3270 H 0 0 0 0 0 0 4.7864 -2.2627 -5.2316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 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 24 1 0 0 0 9 10 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 48 1 0 0 0 14 23 1 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 49 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 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 38 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00776446 > 16.6501 > 0.000126691 > 1 $$$$ ZINC00776475 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 4.1859 7.4553 1.1633 C 0 0 0 0 0 0 2.8463 7.2523 0.4398 C 0 0 0 0 0 0 2.8107 7.9864 -0.9088 C 0 0 0 0 0 0 2.5201 5.7739 0.2791 C 0 0 0 0 0 0 1.3761 5.2299 0.8987 C 0 0 0 0 0 0 1.0757 3.8610 0.7586 C 0 0 0 0 0 0 1.9136 3.0109 0.0059 C 0 0 0 0 0 0 3.0481 3.5649 -0.6267 C 0 0 0 0 0 0 3.3528 4.9326 -0.4885 C 0 0 0 0 0 0 1.5882 1.5918 -0.1231 C 0 0 0 0 0 0 2.3289 0.4422 -0.1712 C 0 0 0 0 0 0 1.3949 -0.6187 -0.3504 C 0 0 0 0 0 0 0.1598 -0.1322 -0.3491 N 0 0 0 0 0 0 0.2724 1.2588 -0.2102 O 0 0 0 0 0 0 1.5823 -2.0674 -0.4751 C 0 0 0 0 0 0 2.4287 -2.6108 -1.4599 C 0 0 0 0 0 0 2.6017 -4.0031 -1.5617 C 0 0 0 0 0 0 1.9211 -4.8791 -0.6803 C 0 0 0 0 0 0 1.0586 -4.3418 0.3029 C 0 0 0 0 0 0 0.8959 -2.9372 0.3960 C 0 0 0 0 0 0 0.4184 -5.2418 1.1293 O 0 0 0 0 0 0 -0.5238 -4.7527 2.0751 C 0 0 0 0 0 0 -1.1773 -5.8639 2.8795 C 0 0 0 0 0 0 -0.9768 -7.2214 2.5453 C 0 0 0 0 0 0 -1.5975 -8.2371 3.2989 C 0 0 0 0 0 0 -2.4239 -7.9017 4.3887 C 0 0 0 0 0 0 -2.6302 -6.5496 4.7240 C 0 0 0 0 0 0 -2.0093 -5.5341 3.9703 C 0 0 0 0 0 0 2.0446 -6.2526 -0.7221 O 0 0 0 0 0 0 2.8990 -6.8252 -1.6999 C 0 0 0 0 0 0 3.8151 0.3180 -0.0582 C 0 0 0 0 0 0 4.4555 -0.4250 -0.7963 O 0 0 0 0 0 0 4.3881 1.0376 0.9098 N 0 0 0 0 0 0 5.8105 1.0649 1.2051 C 0 0 0 0 0 0 5.9954 1.3853 2.6940 C 0 0 1 0 0 0 5.5993 0.5713 3.3047 H 0 0 0 0 0 0 7.4514 1.6640 3.0951 C 0 0 0 0 0 0 7.4500 2.1840 4.4168 O 0 0 0 0 0 0 5.2852 2.5622 3.0086 O 0 0 0 0 0 0 4.1796 6.9643 2.1371 H 0 0 0 0 0 0 5.0196 7.0461 0.5926 H 0 0 0 0 0 0 4.3867 8.5138 1.3296 H 0 0 0 0 0 0 2.0723 7.6966 1.0675 H 0 0 0 0 0 0 1.8387 7.8697 -1.3893 H 0 0 0 0 0 0 2.9873 9.0544 -0.7797 H 0 0 0 0 0 0 3.5672 7.6071 -1.5960 H 0 0 0 0 0 0 0.7223 5.8575 1.4867 H 0 0 0 0 0 0 0.1960 3.4576 1.2398 H 0 0 0 0 0 0 3.6936 2.9400 -1.2264 H 0 0 0 0 0 0 4.2298 5.3331 -0.9755 H 0 0 0 0 0 0 2.9503 -1.9559 -2.1427 H 0 0 0 0 0 0 3.2650 -4.3726 -2.3278 H 0 0 0 0 0 0 0.2452 -2.4926 1.1328 H 0 0 0 0 0 0 -0.0286 -4.0764 2.7736 H 0 0 0 0 0 0 -1.3122 -4.1975 1.5643 H 0 0 0 0 0 0 -0.3458 -7.4892 1.7094 H 0 0 0 0 0 0 -1.4387 -9.2734 3.0383 H 0 0 0 0 0 0 -2.8999 -8.6812 4.9658 H 0 0 0 0 0 0 -3.2656 -6.2912 5.5587 H 0 0 0 0 0 0 -2.1729 -4.4985 4.2308 H 0 0 0 0 0 0 2.5658 -6.5850 -2.7104 H 0 0 0 0 0 0 3.9309 -6.4964 -1.5696 H 0 0 0 0 0 0 2.8840 -7.9102 -1.5978 H 0 0 0 0 0 0 3.8325 1.6436 1.5008 H 0 0 0 0 0 0 6.2834 0.1107 0.9645 H 0 0 0 0 0 0 6.2795 1.8266 0.5809 H 0 0 0 0 0 0 8.0469 0.7508 3.0460 H 0 0 0 0 0 0 7.9096 2.3916 2.4225 H 0 0 0 0 0 0 8.3457 2.3227 4.6921 H 0 0 0 0 0 0 5.7038 2.8586 3.8138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 9 50 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 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 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 39 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 38 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC00776475 > 35_S_39_37_34_36 > 1.1473 > 7.07431e-05 > 1 > 35_S_39_37_34_36 $$$$ ZINC00776479 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 5.9278 -8.1569 0.1416 C 0 0 0 0 0 0 7.0544 -8.1171 -0.9061 C 0 0 0 0 0 0 6.8568 -9.2153 -1.9601 C 0 0 0 0 0 0 7.1871 -6.7338 -1.5763 C 0 0 0 0 0 0 7.3925 -5.6713 -0.5996 N 0 0 0 0 0 0 8.5790 -5.3481 -0.0699 C 0 0 0 0 0 0 9.6216 -5.9289 -0.3575 O 0 0 0 0 0 0 8.5633 -4.2850 0.9803 C 0 0 0 0 0 0 7.8173 -3.0719 0.9909 C 0 0 0 0 0 0 8.0729 -2.3994 2.1058 N 0 0 0 0 0 0 9.0492 -3.1273 2.8028 O 0 0 0 0 0 0 9.3483 -4.2497 2.0963 C 0 0 0 0 0 0 10.3408 -5.1594 2.6564 C 0 0 0 0 0 0 9.9711 -6.5080 2.8888 C 0 0 0 0 0 0 10.9114 -7.3699 3.4695 C 0 0 0 0 0 0 12.1704 -6.9343 3.8164 C 0 0 0 0 0 0 12.5747 -5.6106 3.5971 C 0 0 0 0 0 0 11.6544 -4.7131 2.9987 C 0 0 0 0 0 0 12.0935 -3.3325 2.7317 N 0 3 0 0 0 0 12.7586 -2.7757 3.5987 O 0 0 0 0 0 0 11.8225 -2.8322 1.6453 O 0 5 0 0 0 0 12.8733 -7.9594 4.3598 O 0 0 0 0 0 0 12.0118 -9.0691 4.3396 C 0 0 0 0 0 0 10.7798 -8.6823 3.7859 O 0 0 0 0 0 0 6.8698 -2.5207 0.0170 C 0 0 0 0 0 0 7.1679 -2.5288 -1.3597 C 0 0 0 0 0 0 6.2436 -2.0222 -2.2912 C 0 0 0 0 0 0 5.0028 -1.4932 -1.8580 C 0 0 0 0 0 0 4.7016 -1.4708 -0.4767 C 0 0 0 0 0 0 5.6409 -1.9844 0.4513 C 0 0 0 0 0 0 3.4803 -0.9430 -0.1141 O 0 0 0 0 0 0 3.1901 -0.7720 1.2675 C 0 0 0 0 0 0 1.8405 -0.1158 1.5043 C 0 0 0 0 0 0 1.1169 0.4668 0.4405 C 0 0 0 0 0 0 -0.1289 1.0790 0.6809 C 0 0 0 0 0 0 -0.6566 1.1153 1.9860 C 0 0 0 0 0 0 0.0629 0.5403 3.0512 C 0 0 0 0 0 0 1.3087 -0.0721 2.8105 C 0 0 0 0 0 0 4.0485 -0.9856 -2.7148 O 0 0 0 0 0 0 4.3431 -0.9308 -4.1022 C 0 0 0 0 0 0 6.1095 -7.4556 0.9562 H 0 0 0 0 0 0 4.9624 -7.9122 -0.3024 H 0 0 0 0 0 0 5.8447 -9.1482 0.5883 H 0 0 0 0 0 0 7.9928 -8.3320 -0.3908 H 0 0 0 0 0 0 7.6796 -9.2251 -2.6760 H 0 0 0 0 0 0 6.8170 -10.2024 -1.4982 H 0 0 0 0 0 0 5.9313 -9.0719 -2.5186 H 0 0 0 0 0 0 6.2855 -6.5037 -2.1453 H 0 0 0 0 0 0 8.0091 -6.7384 -2.2957 H 0 0 0 0 0 0 6.5729 -5.1735 -0.2891 H 0 0 0 0 0 0 8.9863 -6.8688 2.6312 H 0 0 0 0 0 0 13.5691 -5.2859 3.8663 H 0 0 0 0 0 0 11.8593 -9.4340 5.3561 H 0 0 0 0 0 0 12.4518 -9.8629 3.7343 H 0 0 0 0 0 0 8.1135 -2.9218 -1.7058 H 0 0 0 0 0 0 6.5125 -2.0491 -3.3358 H 0 0 0 0 0 0 5.4418 -1.9825 1.5121 H 0 0 0 0 0 0 3.9549 -0.1512 1.7370 H 0 0 0 0 0 0 3.1858 -1.7424 1.7663 H 0 0 0 0 0 0 1.5145 0.4465 -0.5645 H 0 0 0 0 0 0 -0.6779 1.5215 -0.1376 H 0 0 0 0 0 0 -1.6118 1.5858 2.1696 H 0 0 0 0 0 0 -0.3401 0.5702 4.0531 H 0 0 0 0 0 0 1.8572 -0.5087 3.6324 H 0 0 0 0 0 0 3.5022 -0.4806 -4.6295 H 0 0 0 0 0 0 5.2225 -0.3163 -4.2997 H 0 0 0 0 0 0 4.4958 -1.9279 -4.5171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 50 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 51 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 52 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 53 1 0 0 0 23 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 39 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00776479 > 11.9737 > 8.86833e-05 > 1 $$$$ ZINC00776481 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 11.9580 3.8465 -1.7153 C 0 0 0 0 0 0 11.1915 2.9961 -0.8766 O 0 0 0 0 0 0 9.8223 2.9694 -1.0429 C 0 0 0 0 0 0 9.1376 3.7255 -2.0269 C 0 0 0 0 0 0 7.7375 3.6531 -2.1370 C 0 0 0 0 0 0 7.0020 2.8338 -1.2612 C 0 0 0 0 0 0 7.6756 2.0707 -0.2895 C 0 0 0 0 0 0 9.0864 2.1324 -0.1718 C 0 0 0 0 0 0 9.8069 1.4192 0.7634 O 0 0 0 0 0 0 9.1155 0.5216 1.6225 C 0 0 0 0 0 0 10.0484 -0.2129 2.5701 C 0 0 0 0 0 0 9.5121 -0.9163 3.6693 C 0 0 0 0 0 0 10.3620 -1.6130 4.5509 C 0 0 0 0 0 0 11.7536 -1.6127 4.3351 C 0 0 0 0 0 0 12.2942 -0.9170 3.2366 C 0 0 0 0 0 0 11.4441 -0.2206 2.3551 C 0 0 0 0 0 0 5.5454 2.7853 -1.3437 C 0 0 0 0 0 0 4.5679 3.6948 -0.8538 C 0 0 0 0 0 0 3.3568 3.1391 -1.1582 C 0 0 0 0 0 0 3.5770 1.9799 -1.8398 O 0 0 0 0 0 0 4.9595 1.7591 -1.9409 N 0 0 0 0 0 0 1.9709 3.5542 -0.9410 C 0 0 0 0 0 0 1.5828 4.8408 -1.3755 C 0 0 0 0 0 0 0.2616 5.2949 -1.2151 C 0 0 0 0 0 0 -0.6959 4.4612 -0.6137 C 0 0 0 0 0 0 -0.3314 3.1761 -0.1662 C 0 0 0 0 0 0 1.0036 2.7132 -0.3234 C 0 0 0 0 0 0 1.3326 1.4211 0.1563 C 0 0 0 0 0 0 0.3572 0.6073 0.7636 C 0 0 0 0 0 0 -0.9619 1.0730 0.9054 C 0 0 0 0 0 0 -1.3045 2.3563 0.4425 C 0 0 0 0 0 0 4.8033 4.9443 -0.0647 C 0 0 0 0 0 0 4.0140 5.3036 0.8043 O 0 0 0 0 0 0 5.8761 5.6642 -0.4018 N 0 0 0 0 0 0 6.2838 6.9190 0.2057 C 0 0 0 0 0 0 6.8886 7.8127 -0.8857 C 0 0 1 0 0 0 6.1118 8.1205 -1.5886 H 0 0 0 0 0 0 7.6092 9.0563 -0.3439 C 0 0 0 0 0 0 8.3384 9.6406 -1.4143 O 0 0 0 0 0 0 7.8695 7.0930 -1.6018 O 0 0 0 0 0 0 13.0107 3.7610 -1.4464 H 0 0 0 0 0 0 11.8622 3.5633 -2.7643 H 0 0 0 0 0 0 11.6707 4.8917 -1.5932 H 0 0 0 0 0 0 9.6627 4.3757 -2.7091 H 0 0 0 0 0 0 7.2279 4.2360 -2.8910 H 0 0 0 0 0 0 7.0789 1.4485 0.3592 H 0 0 0 0 0 0 8.3865 1.0714 2.2199 H 0 0 0 0 0 0 8.5800 -0.2239 1.0326 H 0 0 0 0 0 0 8.4452 -0.9224 3.8388 H 0 0 0 0 0 0 9.9462 -2.1484 5.3922 H 0 0 0 0 0 0 12.4062 -2.1470 5.0105 H 0 0 0 0 0 0 13.3612 -0.9168 3.0675 H 0 0 0 0 0 0 11.8676 0.3090 1.5132 H 0 0 0 0 0 0 2.3116 5.4887 -1.8398 H 0 0 0 0 0 0 -0.0164 6.2825 -1.5529 H 0 0 0 0 0 0 -1.7094 4.8149 -0.4925 H 0 0 0 0 0 0 2.3358 1.0311 0.0709 H 0 0 0 0 0 0 0.6244 -0.3764 1.1215 H 0 0 0 0 0 0 -1.7097 0.4481 1.3718 H 0 0 0 0 0 0 -2.3188 2.7090 0.5595 H 0 0 0 0 0 0 6.4898 5.3585 -1.1451 H 0 0 0 0 0 0 5.4459 7.4266 0.6878 H 0 0 0 0 0 0 7.0188 6.7004 0.9814 H 0 0 0 0 0 0 6.8927 9.7706 0.0654 H 0 0 0 0 0 0 8.3007 8.7891 0.4576 H 0 0 0 0 0 0 8.7533 10.4338 -1.1035 H 0 0 0 0 0 0 8.4041 7.7897 -1.9786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 53 1 0 0 0 17 21 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 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 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 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 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 40 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC00776481 > 36_S_40_38_35_37 > 14.6496 > 6.9781e-05 > 1 > 36_S_40_38_35_37 $$$$ ZINC00786275 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.4019 -5.9187 -0.2051 C 0 0 0 0 0 0 0.1047 -4.5586 0.2777 C 0 0 0 0 0 0 0.0167 -3.6404 -0.8020 O 0 0 0 0 0 0 0.4324 -2.3436 -0.5942 C 0 0 0 0 0 0 0.3472 -1.4646 -1.6908 C 0 0 0 0 0 0 0.7488 -0.1207 -1.5725 C 0 0 0 0 0 0 1.2440 0.3676 -0.3482 C 0 0 0 0 0 0 1.3334 -0.5062 0.7568 C 0 0 0 0 0 0 0.9315 -1.8506 0.6364 C 0 0 0 0 0 0 1.6144 1.6575 -0.2680 N 0 0 0 0 0 0 2.2488 2.3368 0.8505 C 0 0 0 0 0 0 2.2586 3.8197 0.6607 C 0 0 0 0 0 0 3.1206 4.4706 -0.1253 N 0 0 0 0 0 0 2.7604 5.8119 -0.0539 N 0 0 0 0 0 0 1.6970 5.8723 0.7564 C 0 0 0 0 0 0 1.3667 4.6550 1.2148 N 0 0 0 0 0 0 0.2967 4.3176 2.0726 C 0 0 0 0 0 0 -0.7643 3.5170 1.5975 C 0 0 0 0 0 0 -1.8251 3.1696 2.4561 C 0 0 0 0 0 0 -1.8294 3.6214 3.7902 C 0 0 0 0 0 0 -0.7710 4.4192 4.2674 C 0 0 0 0 0 0 0.2924 4.7658 3.4112 C 0 0 0 0 0 0 0.8140 7.3427 1.1727 S 0 0 0 0 0 0 1.7289 8.5333 0.1297 C 0 0 0 0 0 0 1.2053 9.9684 0.1935 C 0 0 0 0 0 0 1.6790 10.8131 -0.5612 O 0 0 0 0 0 0 0.2304 10.2103 1.0864 N 0 0 0 0 0 0 -0.4776 11.4114 1.3642 C 0 0 0 0 0 0 0.0505 12.6948 1.0829 C 0 0 0 0 0 0 -0.6771 13.8663 1.3924 C 0 0 0 0 0 0 -1.9471 13.7393 1.9984 C 0 0 0 0 0 0 -2.4750 12.4696 2.2956 C 0 0 0 0 0 0 -1.7454 11.3043 1.9859 C 0 0 0 0 0 0 -2.3427 9.9464 2.3184 C 0 0 0 0 0 0 -0.1186 15.2009 1.0949 N 0 3 0 0 0 0 -0.8137 16.1837 1.3343 O 0 0 0 0 0 0 1.0145 15.2698 0.6304 O 0 5 0 0 0 0 0.1973 -6.2834 -1.0397 H 0 0 0 0 0 0 -0.3534 -6.6599 0.5925 H 0 0 0 0 0 0 -1.4372 -5.8524 -0.5401 H 0 0 0 0 0 0 1.1379 -4.6512 0.6162 H 0 0 0 0 0 0 -0.5028 -4.2182 1.1178 H 0 0 0 0 0 0 -0.0310 -1.8284 -2.6347 H 0 0 0 0 0 0 0.6698 0.5266 -2.4335 H 0 0 0 0 0 0 1.7097 -0.1657 1.7089 H 0 0 0 0 0 0 1.0171 -2.4836 1.5056 H 0 0 0 0 0 0 1.6567 2.1844 -1.1314 H 0 0 0 0 0 0 1.7463 2.0918 1.7863 H 0 0 0 0 0 0 3.2798 1.9921 0.9419 H 0 0 0 0 0 0 -0.7646 3.1610 0.5765 H 0 0 0 0 0 0 -2.6345 2.5542 2.0902 H 0 0 0 0 0 0 -2.6443 3.3541 4.4481 H 0 0 0 0 0 0 -0.7741 4.7641 5.2915 H 0 0 0 0 0 0 1.1021 5.3766 3.7846 H 0 0 0 0 0 0 2.7792 8.5387 0.4233 H 0 0 0 0 0 0 1.6901 8.2036 -0.9093 H 0 0 0 0 0 0 -0.0869 9.3820 1.5687 H 0 0 0 0 0 0 1.0259 12.8020 0.6319 H 0 0 0 0 0 0 -2.5198 14.6226 2.2429 H 0 0 0 0 0 0 -3.4465 12.3989 2.7636 H 0 0 0 0 0 0 -1.7195 9.4208 3.0424 H 0 0 0 0 0 0 -3.3411 10.0436 2.7456 H 0 0 0 0 0 0 -2.4249 9.3342 1.4195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 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 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 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 54 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC00786275 > 1.55139 > 0.000102961 > 1 $$$$ ZINC00786743 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -0.8493 3.7590 -3.7673 C 0 0 0 0 0 0 -2.1152 2.9876 -3.3911 C 0 0 0 0 0 0 -2.0758 2.7370 -1.9958 O 0 0 0 0 0 0 -3.0357 1.9115 -1.4471 C 0 0 0 0 0 0 -4.2024 1.4929 -2.1331 C 0 0 0 0 0 0 -5.1399 0.6560 -1.4988 C 0 0 0 0 0 0 -4.9243 0.2336 -0.1747 C 0 0 0 0 0 0 -3.7699 0.6450 0.5167 C 0 0 0 0 0 0 -2.8201 1.4794 -0.1195 C 0 0 0 0 0 0 -1.6308 1.9490 0.4952 N 0 0 0 0 0 0 -1.0076 1.5400 1.6107 C 0 0 0 0 0 0 -1.4307 0.6743 2.3739 O 0 0 0 0 0 0 0.3149 2.2350 1.9415 C 0 0 0 0 0 0 1.4126 1.9129 1.0295 N 0 0 0 0 0 0 2.3356 1.0148 1.4238 C 0 0 0 0 0 0 3.2057 1.3114 2.4934 C 0 0 0 0 0 0 4.1827 0.3807 2.8968 C 0 0 0 0 0 0 4.2978 -0.8686 2.2384 C 0 0 0 0 0 0 3.4149 -1.1622 1.1811 C 0 0 0 0 0 0 2.4401 -0.2320 0.7754 C 0 0 0 0 0 0 5.2230 -1.8353 2.5635 O 0 0 0 0 0 0 6.1594 -1.5486 3.5916 C 0 0 0 0 0 0 1.3680 2.6166 -0.5589 S 0 0 0 0 0 0 1.0435 1.5193 -1.4801 O 0 0 0 0 0 0 0.4955 3.7963 -0.4504 O 0 0 0 0 0 0 3.0590 3.1474 -0.8213 C 0 0 0 0 0 0 3.4389 4.4572 -0.4742 C 0 0 0 0 0 0 4.7734 4.8696 -0.6608 C 0 0 0 0 0 0 5.7342 3.9726 -1.1789 C 0 0 0 0 0 0 5.3359 2.6595 -1.5350 C 0 0 0 0 0 0 4.0006 2.2480 -1.3541 C 0 0 0 0 0 0 7.0571 4.4613 -1.3538 N 0 0 0 0 0 0 8.2074 3.7696 -1.4236 C 0 0 0 0 0 0 8.2980 2.5503 -1.3153 O 0 0 0 0 0 0 9.4698 4.5959 -1.6272 C 0 0 0 0 0 0 -0.8344 3.9940 -4.8313 H 0 0 0 0 0 0 -0.7836 4.6946 -3.2117 H 0 0 0 0 0 0 0.0416 3.1733 -3.5396 H 0 0 0 0 0 0 -2.1535 2.0508 -3.9495 H 0 0 0 0 0 0 -2.9973 3.5769 -3.6452 H 0 0 0 0 0 0 -4.4022 1.8055 -3.1460 H 0 0 0 0 0 0 -6.0272 0.3403 -2.0280 H 0 0 0 0 0 0 -5.6441 -0.4061 0.3150 H 0 0 0 0 0 0 -3.6367 0.3102 1.5339 H 0 0 0 0 0 0 -1.1316 2.6342 -0.0625 H 0 0 0 0 0 0 0.1513 3.3122 1.9650 H 0 0 0 0 0 0 0.5797 1.9653 2.9647 H 0 0 0 0 0 0 3.1375 2.2610 3.0030 H 0 0 0 0 0 0 4.8330 0.6498 3.7144 H 0 0 0 0 0 0 3.4866 -2.1143 0.6762 H 0 0 0 0 0 0 1.7700 -0.4855 -0.0340 H 0 0 0 0 0 0 6.7680 -0.6774 3.3452 H 0 0 0 0 0 0 5.6624 -1.3849 4.5487 H 0 0 0 0 0 0 6.8326 -2.3973 3.7113 H 0 0 0 0 0 0 2.7036 5.1364 -0.0679 H 0 0 0 0 0 0 5.0517 5.8781 -0.3912 H 0 0 0 0 0 0 6.0373 1.9520 -1.9531 H 0 0 0 0 0 0 3.6946 1.2453 -1.6159 H 0 0 0 0 0 0 7.1556 5.4633 -1.3778 H 0 0 0 0 0 0 9.6276 5.2693 -0.7850 H 0 0 0 0 0 0 10.3400 3.9434 -1.7069 H 0 0 0 0 0 0 9.4021 5.1824 -2.5434 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 54 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 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00786743 > -35.0451 > 9.93758e-05 > 1 $$$$ ZINC00799978 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -3.3451 1.6904 8.0940 C 0 0 0 0 0 0 -3.0724 0.6568 7.0001 C 0 0 0 0 0 0 -1.6696 0.5914 6.7892 O 0 0 0 0 0 0 -1.1933 -0.2833 5.8375 C 0 0 0 0 0 0 0.2043 -0.3598 5.6867 C 0 0 0 0 0 0 0.7848 -1.2349 4.7496 C 0 0 0 0 0 0 -0.0352 -2.0492 3.9351 C 0 0 0 0 0 0 -1.4350 -1.9790 4.0833 C 0 0 0 0 0 0 -2.0121 -1.1003 5.0201 C 0 0 0 0 0 0 0.4815 -2.9756 2.9925 N 0 0 0 0 0 0 1.6415 -2.9179 2.3159 C 0 0 0 0 0 0 2.4401 -1.9835 2.3916 O 0 0 0 0 0 0 1.9294 -4.0545 1.3373 C 0 0 0 0 0 0 0.9195 -4.1200 0.2962 N 0 0 0 0 0 0 0.8725 -3.6021 -0.9432 C 0 0 0 0 0 0 -0.2563 -3.9786 -1.5347 N 0 0 0 0 0 0 -0.9179 -4.7305 -0.5860 N 0 0 0 0 0 0 -0.2214 -4.8237 0.5045 N 0 0 0 0 0 0 1.9100 -2.8018 -1.5921 C 0 0 0 0 0 0 2.6028 -3.3759 -2.6794 C 0 0 0 0 0 0 3.6446 -2.6755 -3.3174 C 0 0 0 0 0 0 4.0031 -1.3904 -2.8701 C 0 0 0 0 0 0 3.3109 -0.8006 -1.7957 C 0 0 0 0 0 0 2.2539 -1.4904 -1.1654 C 0 0 0 0 0 0 1.5865 -0.8499 -0.0955 N 0 0 0 0 0 0 0.3766 -0.2816 -0.1854 C 0 0 0 0 0 0 -0.2394 -0.1923 -1.2438 O 0 0 0 0 0 0 -0.2292 0.2673 1.1056 C 0 0 0 0 0 0 -0.7923 1.6859 0.9239 C 0 0 0 0 0 0 -1.4536 2.2094 2.1854 C 0 0 0 0 0 0 -2.8565 2.3454 2.2465 C 0 0 0 0 0 0 -3.4688 2.8456 3.4119 C 0 0 0 0 0 0 -2.6810 3.2087 4.5210 C 0 0 0 0 0 0 -1.2817 3.0630 4.4678 C 0 0 0 0 0 0 -0.6684 2.5659 3.3017 C 0 0 0 0 0 0 -2.8566 1.4079 9.0267 H 0 0 0 0 0 0 -2.9704 2.6721 7.8042 H 0 0 0 0 0 0 -4.4137 1.7816 8.2878 H 0 0 0 0 0 0 -3.5853 0.9498 6.0830 H 0 0 0 0 0 0 -3.4559 -0.3167 7.3093 H 0 0 0 0 0 0 0.8382 0.2579 6.3053 H 0 0 0 0 0 0 1.8617 -1.2741 4.6811 H 0 0 0 0 0 0 -2.0837 -2.5914 3.4735 H 0 0 0 0 0 0 -3.0881 -1.0724 5.0923 H 0 0 0 0 0 0 -0.1416 -3.7274 2.7284 H 0 0 0 0 0 0 1.9617 -5.0051 1.8705 H 0 0 0 0 0 0 2.9069 -3.9120 0.8755 H 0 0 0 0 0 0 2.3297 -4.3633 -3.0240 H 0 0 0 0 0 0 4.1670 -3.1239 -4.1506 H 0 0 0 0 0 0 4.8015 -0.8504 -3.3590 H 0 0 0 0 0 0 3.5820 0.1938 -1.4706 H 0 0 0 0 0 0 2.0438 -0.8570 0.8118 H 0 0 0 0 0 0 -1.0284 -0.4078 1.4122 H 0 0 0 0 0 0 0.5125 0.2574 1.9051 H 0 0 0 0 0 0 0.0058 2.3718 0.6372 H 0 0 0 0 0 0 -1.5135 1.7028 0.1047 H 0 0 0 0 0 0 -3.4681 2.0715 1.3987 H 0 0 0 0 0 0 -4.5429 2.9527 3.4533 H 0 0 0 0 0 0 -3.1492 3.5910 5.4159 H 0 0 0 0 0 0 -0.6790 3.3269 5.3246 H 0 0 0 0 0 0 0.4059 2.4574 3.2695 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 18 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 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 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 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00799978 > 0.484983 > 0.000103581 > 1 $$$$ ZINC00809212 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -7.0124 -11.3422 1.7066 C 0 0 0 0 0 0 -7.6016 -9.9310 1.7374 C 0 0 0 0 0 0 -8.1034 -9.6850 3.0430 O 0 0 0 0 0 0 -8.7001 -8.4697 3.2965 C 0 0 0 0 0 0 -9.2220 -8.2746 4.5899 C 0 0 0 0 0 0 -9.8498 -7.0646 4.9411 C 0 0 0 0 0 0 -9.9568 -6.0209 4.0006 C 0 0 0 0 0 0 -9.4455 -6.2124 2.6995 C 0 0 0 0 0 0 -8.8205 -7.4243 2.3486 C 0 0 0 0 0 0 -10.5536 -4.8725 4.3637 N 0 0 0 0 0 0 -10.2405 -3.2649 3.8279 S 0 0 0 0 0 0 -10.8667 -2.4081 4.8439 O 0 0 0 0 0 0 -10.6506 -3.2160 2.4168 O 0 0 0 0 0 0 -8.4583 -3.1250 3.9531 C 0 0 0 0 0 0 -7.6626 -3.1838 2.7938 C 0 0 0 0 0 0 -6.2605 -3.0977 2.9052 C 0 0 0 0 0 0 -5.6492 -2.9487 4.1693 C 0 0 0 0 0 0 -6.4616 -2.8937 5.3283 C 0 0 0 0 0 0 -7.8640 -2.9796 5.2197 C 0 0 0 0 0 0 -4.3030 -2.8820 4.2197 N 0 0 0 0 0 0 -3.5109 -2.6102 5.3323 C 0 0 0 0 0 0 -2.1993 -2.8783 5.5040 C 0 0 0 0 0 0 -1.2629 -3.5381 4.6321 C 0 0 0 0 0 0 -0.0995 -3.6070 5.1617 N 0 0 0 0 0 0 -0.1572 -3.0275 6.3821 N 0 0 0 0 0 0 -1.3897 -2.5633 6.6611 C 0 0 0 0 0 0 -1.7512 -1.9942 7.6916 O 0 0 0 0 0 0 0.9646 -2.9083 7.2535 C 0 0 0 0 0 0 1.3353 -1.6307 7.7328 C 0 0 0 0 0 0 2.4604 -1.4718 8.5622 C 0 0 0 0 0 0 3.2351 -2.5913 8.9201 C 0 0 0 0 0 0 2.8774 -3.8679 8.4439 C 0 0 0 0 0 0 1.7477 -4.0377 7.6149 C 0 0 0 0 0 0 1.3909 -5.4405 7.1524 C 0 0 0 0 0 0 4.4489 -2.4241 9.8104 C 0 0 0 0 0 0 -1.5160 -4.1063 3.2664 C 0 0 0 0 0 0 -6.6130 -11.5780 0.7203 H 0 0 0 0 0 0 -6.2031 -11.4427 2.4301 H 0 0 0 0 0 0 -7.7716 -12.0863 1.9482 H 0 0 0 0 0 0 -8.4020 -9.8516 1.0000 H 0 0 0 0 0 0 -6.8276 -9.2050 1.4836 H 0 0 0 0 0 0 -9.1397 -9.0665 5.3197 H 0 0 0 0 0 0 -10.2387 -6.9485 5.9421 H 0 0 0 0 0 0 -9.5399 -5.4406 1.9502 H 0 0 0 0 0 0 -8.4471 -7.5273 1.3418 H 0 0 0 0 0 0 -11.0759 -4.8905 5.2240 H 0 0 0 0 0 0 -8.1324 -3.2949 1.8274 H 0 0 0 0 0 0 -5.6615 -3.1423 2.0076 H 0 0 0 0 0 0 -6.0298 -2.7970 6.3129 H 0 0 0 0 0 0 -8.4880 -2.9384 6.1005 H 0 0 0 0 0 0 -3.8342 -3.0844 3.3498 H 0 0 0 0 0 0 -4.0293 -2.0876 6.1247 H 0 0 0 0 0 0 0.7521 -0.7617 7.4645 H 0 0 0 0 0 0 2.7233 -0.4868 8.9195 H 0 0 0 0 0 0 3.4740 -4.7248 8.7215 H 0 0 0 0 0 0 1.6692 -5.5755 6.1073 H 0 0 0 0 0 0 1.9092 -6.1969 7.7417 H 0 0 0 0 0 0 0.3203 -5.6199 7.2539 H 0 0 0 0 0 0 5.3438 -2.2850 9.2037 H 0 0 0 0 0 0 4.3377 -1.5581 10.4635 H 0 0 0 0 0 0 4.5925 -3.3026 10.4401 H 0 0 0 0 0 0 -0.6333 -4.6164 2.8791 H 0 0 0 0 0 0 -2.3316 -4.8285 3.2975 H 0 0 0 0 0 0 -1.7798 -3.3150 2.5655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 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 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 26 1 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 25 26 1 0 0 0 25 28 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 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC00809212 > 25.9804 > 5.80391e-05 > 1 $$$$ ZINC00812995 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.2894 1.2092 0.4927 C 0 0 0 0 0 0 -0.6105 -0.1335 0.2758 C 0 0 0 0 0 0 -0.5912 -1.0744 1.3253 C 0 0 0 0 0 0 0.0314 -2.3242 1.1484 C 0 0 0 0 0 0 0.6446 -2.6521 -0.0817 C 0 0 0 0 0 0 0.6218 -1.7049 -1.1302 C 0 0 0 0 0 0 -0.0004 -0.4496 -0.9605 C 0 0 0 0 0 0 -0.0221 0.4525 -1.9578 N 0 0 0 0 0 0 0.5340 0.3506 -3.2966 C 0 0 0 0 0 0 0.2928 1.5863 -4.1100 C 0 0 0 0 0 0 -0.3336 2.6853 -3.6686 N 0 0 0 0 0 0 -0.3453 3.5708 -4.7417 N 0 0 0 0 0 0 0.2730 2.9450 -5.7511 C 0 0 0 0 0 0 0.6768 1.7196 -5.3856 N 0 0 0 0 0 0 1.3572 0.7672 -6.1700 C 0 0 0 0 0 0 2.7419 0.5660 -5.9894 C 0 0 0 0 0 0 3.4186 -0.3963 -6.7638 C 0 0 0 0 0 0 2.7136 -1.1569 -7.7174 C 0 0 0 0 0 0 1.3312 -0.9552 -7.8986 C 0 0 0 0 0 0 0.6515 0.0059 -7.1253 C 0 0 0 0 0 0 0.5453 3.6107 -7.3609 S 0 0 0 0 0 0 -0.2505 5.2405 -7.1376 C 0 0 0 0 0 0 -0.2209 6.1459 -8.3700 C 0 0 0 0 0 0 -0.7711 7.2426 -8.3123 O 0 0 0 0 0 0 0.4186 5.6676 -9.4496 N 0 0 0 0 0 0 0.6336 6.2279 -10.7359 C 0 0 0 0 0 0 0.1863 7.5112 -11.1326 C 0 0 0 0 0 0 0.4490 7.9813 -12.4322 C 0 0 0 0 0 0 1.1577 7.1767 -13.3417 C 0 0 0 0 0 0 1.6055 5.9002 -12.9529 C 0 0 0 0 0 0 1.3473 5.4151 -11.6463 C 0 0 0 0 0 0 1.7539 4.1755 -11.1916 O 0 0 0 0 0 0 2.4758 3.3361 -12.0805 C 0 0 0 0 0 0 1.2990 -3.9611 -0.2713 N 0 3 0 0 0 0 1.2907 -4.7539 0.6650 O 0 0 0 0 0 0 1.8221 -4.1970 -1.3562 O 0 5 0 0 0 0 -0.5748 2.0221 0.3597 H 0 0 0 0 0 0 -2.1028 1.3432 -0.2213 H 0 0 0 0 0 0 -1.7071 1.2905 1.4962 H 0 0 0 0 0 0 -1.0544 -0.8430 2.2736 H 0 0 0 0 0 0 0.0376 -3.0345 1.9631 H 0 0 0 0 0 0 1.0904 -1.9575 -2.0691 H 0 0 0 0 0 0 -0.4768 1.3453 -1.7961 H 0 0 0 0 0 0 1.6086 0.1766 -3.2317 H 0 0 0 0 0 0 0.0903 -0.5017 -3.8128 H 0 0 0 0 0 0 3.2886 1.1492 -5.2619 H 0 0 0 0 0 0 4.4795 -0.5504 -6.6278 H 0 0 0 0 0 0 3.2342 -1.8947 -8.3117 H 0 0 0 0 0 0 0.7917 -1.5377 -8.6316 H 0 0 0 0 0 0 -0.4090 0.1575 -7.2689 H 0 0 0 0 0 0 -1.2918 5.0939 -6.8487 H 0 0 0 0 0 0 0.2368 5.7681 -6.3170 H 0 0 0 0 0 0 0.8132 4.7434 -9.3325 H 0 0 0 0 0 0 -0.3594 8.1557 -10.4610 H 0 0 0 0 0 0 0.1047 8.9617 -12.7284 H 0 0 0 0 0 0 1.3585 7.5395 -14.3394 H 0 0 0 0 0 0 2.1460 5.3126 -13.6782 H 0 0 0 0 0 0 1.8836 3.0853 -12.9616 H 0 0 0 0 0 0 3.4132 3.7983 -12.3929 H 0 0 0 0 0 0 2.7219 2.4033 -11.5732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 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 21 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 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 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC00812995 > -4.23889 > 0.000140091 > 1 $$$$ ZINC00830719 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -5.5146 7.1506 6.2150 C 0 0 0 0 0 0 -6.0043 6.2043 5.1176 C 0 0 0 0 0 0 -5.3843 6.5787 3.8962 O 0 0 0 0 0 0 -5.6898 5.8632 2.7596 C 0 0 0 0 0 0 -5.0763 6.2783 1.5622 C 0 0 0 0 0 0 -5.3268 5.6068 0.3511 C 0 0 0 0 0 0 -6.1953 4.4955 0.3204 C 0 0 0 0 0 0 -6.8232 4.0824 1.5128 C 0 0 0 0 0 0 -6.5724 4.7558 2.7242 C 0 0 0 0 0 0 -6.4511 3.8240 -0.8162 N 0 0 0 0 0 0 -5.4849 3.6501 -2.2333 S 0 0 0 0 0 0 -5.4179 4.9837 -2.8478 O 0 0 0 0 0 0 -6.0732 2.5035 -2.9392 O 0 0 0 0 0 0 -3.8763 3.1843 -1.5944 C 0 0 0 0 0 0 -3.6858 1.8853 -1.0890 C 0 0 0 0 0 0 -2.4299 1.5166 -0.5667 C 0 0 0 0 0 0 -1.3610 2.4394 -0.5509 C 0 0 0 0 0 0 -1.5669 3.7449 -1.0602 C 0 0 0 0 0 0 -2.8215 4.1158 -1.5839 C 0 0 0 0 0 0 -0.1831 2.0375 -0.0308 N 0 0 0 0 0 0 1.0249 2.7304 -0.0372 C 0 0 0 0 0 0 2.1028 2.5291 0.7500 C 0 0 0 0 0 0 2.3087 1.5902 1.8195 C 0 0 0 0 0 0 3.4758 1.7141 2.3298 N 0 0 0 0 0 0 4.1223 2.7146 1.6857 N 0 0 0 0 0 0 3.3600 3.2445 0.7057 C 0 0 0 0 0 0 3.6698 4.1391 -0.0819 O 0 0 0 0 0 0 5.4594 3.1035 2.0127 C 0 0 0 0 0 0 5.9173 4.4356 1.8645 C 0 0 0 0 0 0 7.2346 4.7858 2.2185 C 0 0 0 0 0 0 8.1125 3.8134 2.7361 C 0 0 0 0 0 0 7.6643 2.4879 2.8983 C 0 0 0 0 0 0 6.3469 2.1384 2.5440 C 0 0 0 0 0 0 9.5305 4.1907 3.1117 C 0 0 0 0 0 0 1.3494 0.5619 2.3436 C 0 0 0 0 0 0 -4.4317 7.0916 6.3259 H 0 0 0 0 0 0 -5.7711 8.1840 5.9810 H 0 0 0 0 0 0 -5.9649 6.9020 7.1760 H 0 0 0 0 0 0 -7.0898 6.2736 5.0311 H 0 0 0 0 0 0 -5.7452 5.1766 5.3771 H 0 0 0 0 0 0 -4.4097 7.1281 1.5734 H 0 0 0 0 0 0 -4.8543 5.9688 -0.5497 H 0 0 0 0 0 0 -7.4995 3.2402 1.5141 H 0 0 0 0 0 0 -7.0709 4.4027 3.6133 H 0 0 0 0 0 0 -7.2304 3.1876 -0.8017 H 0 0 0 0 0 0 -4.5055 1.1822 -1.1077 H 0 0 0 0 0 0 -2.2962 0.5155 -0.1842 H 0 0 0 0 0 0 -0.7792 4.4829 -1.0497 H 0 0 0 0 0 0 -2.9798 5.1109 -1.9734 H 0 0 0 0 0 0 -0.2074 1.1441 0.4367 H 0 0 0 0 0 0 1.0907 3.4931 -0.8013 H 0 0 0 0 0 0 5.2648 5.2068 1.4822 H 0 0 0 0 0 0 7.5645 5.8066 2.0901 H 0 0 0 0 0 0 8.3274 1.7325 3.2943 H 0 0 0 0 0 0 6.0233 1.1166 2.6766 H 0 0 0 0 0 0 10.1895 4.0784 2.2506 H 0 0 0 0 0 0 9.5808 5.2260 3.4503 H 0 0 0 0 0 0 9.9036 3.5560 3.9159 H 0 0 0 0 0 0 1.1348 -0.1857 1.5806 H 0 0 0 0 0 0 1.7571 0.0457 3.2135 H 0 0 0 0 0 0 0.4124 1.0307 2.6435 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 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 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 28 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 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 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00830719 > 25.355 > 0.000115672 > 1 $$$$ ZINC00831060 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 5.3610 8.3157 14.4634 C 0 0 0 0 0 0 4.5957 7.8110 13.3777 O 0 0 0 0 0 0 3.2119 8.1784 13.4353 C 0 0 2 0 0 0 3.1342 9.2513 13.6215 H 0 0 0 0 0 0 2.4460 7.4225 14.5187 C 0 0 0 0 0 0 2.8065 6.1012 14.8666 C 0 0 0 0 0 0 2.0925 5.4078 15.8633 C 0 0 0 0 0 0 1.0097 6.0289 16.5148 C 0 0 0 0 0 0 0.6395 7.3422 16.1671 C 0 0 0 0 0 0 1.3546 8.0360 15.1714 C 0 0 0 0 0 0 2.5659 7.9158 12.0643 C 0 0 0 0 0 0 1.4757 8.4139 11.7812 O 0 0 0 0 0 0 3.2670 7.1367 11.2285 N 0 0 0 0 0 0 2.8689 6.7758 9.9844 N 0 0 0 0 0 0 3.6687 6.0355 9.3039 C 0 0 0 0 0 0 3.3467 5.5783 7.9426 C 0 0 0 0 0 0 4.2738 4.7728 7.2471 C 0 0 0 0 0 0 3.9923 4.3205 5.9422 C 0 0 0 0 0 0 2.7785 4.6657 5.3098 C 0 0 0 0 0 0 1.8491 5.4721 6.0057 C 0 0 0 0 0 0 2.1307 5.9244 7.3101 C 0 0 0 0 0 0 2.5129 4.1787 3.9467 C 0 0 0 0 0 0 1.4261 4.4565 3.3199 N 0 0 0 0 0 0 1.2878 3.9561 2.0686 N 0 0 0 0 0 0 0.2140 4.1411 1.2872 C 0 0 0 0 0 0 -0.7716 4.7999 1.6191 O 0 0 0 0 0 0 0.2790 3.4813 -0.1030 C 0 0 2 0 0 0 -0.4781 3.9343 -0.7461 H 0 0 0 0 0 0 -0.0613 1.9978 0.0156 C 0 0 0 0 0 0 -1.3808 1.6005 0.3283 C 0 0 0 0 0 0 -1.7064 0.2354 0.4468 C 0 0 0 0 0 0 -0.7152 -0.7447 0.2498 C 0 0 0 0 0 0 0.6013 -0.3585 -0.0662 C 0 0 0 0 0 0 0.9275 1.0070 -0.1831 C 0 0 0 0 0 0 1.5724 3.6862 -0.6841 O 0 0 0 0 0 0 1.8144 5.0140 -1.1375 C 0 0 0 0 0 0 6.3999 8.0051 14.3527 H 0 0 0 0 0 0 5.3402 9.4061 14.4869 H 0 0 0 0 0 0 5.0033 7.9412 15.4232 H 0 0 0 0 0 0 3.6341 5.6180 14.3681 H 0 0 0 0 0 0 2.3729 4.3979 16.1255 H 0 0 0 0 0 0 0.4585 5.4961 17.2764 H 0 0 0 0 0 0 -0.1975 7.8164 16.6590 H 0 0 0 0 0 0 1.0565 9.0386 14.8991 H 0 0 0 0 0 0 4.1670 6.8108 11.5517 H 0 0 0 0 0 0 4.6236 5.7245 9.7311 H 0 0 0 0 0 0 5.2097 4.4954 7.7105 H 0 0 0 0 0 0 4.7177 3.7048 5.4301 H 0 0 0 0 0 0 0.9114 5.7503 5.5442 H 0 0 0 0 0 0 1.4032 6.5401 7.8215 H 0 0 0 0 0 0 3.2772 3.5621 3.4707 H 0 0 0 0 0 0 2.0530 3.4132 1.6966 H 0 0 0 0 0 0 -2.1463 2.3480 0.4862 H 0 0 0 0 0 0 -2.7174 -0.0584 0.6902 H 0 0 0 0 0 0 -0.9656 -1.7920 0.3395 H 0 0 0 0 0 0 1.3614 -1.1104 -0.2219 H 0 0 0 0 0 0 1.9404 1.2880 -0.4320 H 0 0 0 0 0 0 1.8011 5.7398 -0.3236 H 0 0 0 0 0 0 2.7981 5.0629 -1.6044 H 0 0 0 0 0 0 1.0783 5.3154 -1.8839 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 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 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 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 27 35 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC00831060 > 3_R_2_11_5_4 > 27_S_35_25_29_28 > 63.1808 > 6.79834e-05 > 1 > 3_R_2_11_5_4 > 27_S_35_25_29_28 $$$$ ZINC00843834 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -7.5315 -1.7043 2.4776 C 0 0 0 0 0 0 -7.1276 -0.3892 1.8436 C 0 0 0 0 0 0 -7.0435 0.7772 2.6341 C 0 0 0 0 0 0 -6.6672 2.0017 2.0471 C 0 0 0 0 0 0 -6.3766 2.0537 0.6707 C 0 0 0 0 0 0 -6.4630 0.8955 -0.1259 C 0 0 0 0 0 0 -6.8404 -0.3279 0.4628 C 0 0 0 0 0 0 -5.8632 3.6084 -0.0586 S 0 0 0 0 0 0 -6.6175 4.7096 0.5593 O 0 0 0 0 0 0 -5.7557 3.4790 -1.5198 O 0 0 0 0 0 0 -4.2260 3.8079 0.4848 N 0 0 0 0 0 0 -3.7571 5.1819 0.6698 C 0 0 0 0 0 0 -3.9087 6.0345 -0.6064 C 0 0 1 0 0 0 -4.9551 6.0997 -0.9072 H 0 0 0 0 0 0 -3.3843 7.4682 -0.4063 C 0 0 0 0 0 0 -3.7010 8.3395 -1.5262 N 0 0 0 0 0 0 -2.8635 8.6544 -2.6011 C 0 0 0 0 0 0 -1.5562 8.2125 -2.8929 C 0 0 0 0 0 0 -0.8917 8.6778 -4.0425 C 0 0 0 0 0 0 -1.5334 9.5859 -4.9043 C 0 0 0 0 0 0 -2.8415 10.0224 -4.6193 C 0 0 0 0 0 0 -3.5293 9.5655 -3.4712 C 0 0 0 0 0 0 -4.8318 9.7947 -2.9115 C 0 0 0 0 0 0 -4.9083 9.0180 -1.7195 C 0 0 0 0 0 0 -6.0829 9.0200 -0.9375 C 0 0 0 0 0 0 -7.1904 9.7952 -1.3273 C 0 0 0 0 0 0 -7.1261 10.5712 -2.4988 C 0 0 0 0 0 0 -5.9559 10.5686 -3.2819 C 0 0 0 0 0 0 -3.1849 5.3879 -1.6350 O 0 0 0 0 0 0 -3.3656 2.7884 0.6825 C 0 0 0 0 0 0 -2.6994 2.6436 1.9177 C 0 0 0 0 0 0 -1.8089 1.5739 2.1275 C 0 0 0 0 0 0 -1.5708 0.6294 1.1009 C 0 0 0 0 0 0 -2.2202 0.7906 -0.1409 C 0 0 0 0 0 0 -3.1126 1.8591 -0.3477 C 0 0 0 0 0 0 -0.6720 -0.4638 1.2326 N 0 0 0 0 0 0 -0.2268 -1.0616 2.3511 C 0 0 0 0 0 0 -0.5618 -0.7546 3.4917 O 0 0 0 0 0 0 0.7460 -2.2145 2.1457 C 0 0 0 0 0 0 -8.6176 -1.7986 2.4905 H 0 0 0 0 0 0 -7.1199 -2.5491 1.9244 H 0 0 0 0 0 0 -7.1688 -1.7682 3.5041 H 0 0 0 0 0 0 -7.2646 0.7375 3.6913 H 0 0 0 0 0 0 -6.5940 2.9011 2.6409 H 0 0 0 0 0 0 -6.2369 0.9521 -1.1807 H 0 0 0 0 0 0 -6.9068 -1.2164 -0.1489 H 0 0 0 0 0 0 -4.3277 5.6321 1.4832 H 0 0 0 0 0 0 -2.7121 5.1971 0.9840 H 0 0 0 0 0 0 -3.8249 7.9055 0.4897 H 0 0 0 0 0 0 -2.3065 7.4679 -0.2441 H 0 0 0 0 0 0 -1.0660 7.5046 -2.2415 H 0 0 0 0 0 0 0.1078 8.3338 -4.2641 H 0 0 0 0 0 0 -1.0259 9.9433 -5.7882 H 0 0 0 0 0 0 -3.3324 10.7133 -5.2880 H 0 0 0 0 0 0 -6.1429 8.4236 -0.0395 H 0 0 0 0 0 0 -8.0895 9.7922 -0.7285 H 0 0 0 0 0 0 -7.9756 11.1664 -2.8004 H 0 0 0 0 0 0 -5.9135 11.1622 -4.1828 H 0 0 0 0 0 0 -3.6940 4.6270 -1.8856 H 0 0 0 0 0 0 -2.8752 3.3456 2.7193 H 0 0 0 0 0 0 -1.3147 1.5012 3.0848 H 0 0 0 0 0 0 -2.0462 0.0939 -0.9475 H 0 0 0 0 0 0 -3.5975 1.9634 -1.3076 H 0 0 0 0 0 0 -0.3623 -0.8798 0.3695 H 0 0 0 0 0 0 1.6280 -1.8807 1.5991 H 0 0 0 0 0 0 1.0737 -2.6093 3.1080 H 0 0 0 0 0 0 0.2703 -3.0237 1.5919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 30 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 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 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC00843834 > 13_R_29_12_15_14 > -3.37517 > 9.49195e-05 > 1 > 13_R_29_12_15_14 $$$$ ZINC00843836 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 6.1945 10.4651 4.1260 C 0 0 0 0 0 0 5.6238 9.1240 3.7133 C 0 0 0 0 0 0 5.3195 8.1571 4.6955 C 0 0 0 0 0 0 4.7891 6.9081 4.3163 C 0 0 0 0 0 0 4.5622 6.6327 2.9539 C 0 0 0 0 0 0 4.8673 7.5905 1.9681 C 0 0 0 0 0 0 5.4009 8.8380 2.3490 C 0 0 0 0 0 0 3.8511 5.0623 2.4616 S 0 0 0 0 0 0 3.8530 4.1220 3.5920 O 0 0 0 0 0 0 4.3865 4.6763 1.1467 O 0 0 0 0 0 0 2.1722 5.4260 2.1884 N 0 0 0 0 0 0 1.5024 4.6595 1.1370 C 0 0 0 0 0 0 1.5366 3.1427 1.4081 C 0 0 2 0 0 0 2.5616 2.7896 1.5278 H 0 0 0 0 0 0 0.8882 2.3395 0.2658 C 0 0 0 0 0 0 1.0924 0.9070 0.4053 N 0 0 0 0 0 0 0.1971 -0.0140 0.9585 C 0 0 0 0 0 0 -1.0756 0.1889 1.5315 C 0 0 0 0 0 0 -1.8139 -0.9040 2.0213 C 0 0 0 0 0 0 -1.2809 -2.2033 1.9400 C 0 0 0 0 0 0 -0.0071 -2.4076 1.3756 C 0 0 0 0 0 0 0.7538 -1.3234 0.8801 C 0 0 0 0 0 0 2.0491 -1.1865 0.2753 C 0 0 0 0 0 0 2.2305 0.2004 0.0044 C 0 0 0 0 0 0 3.4255 0.6649 -0.5850 C 0 0 0 0 0 0 4.4494 -0.2415 -0.9156 C 0 0 0 0 0 0 4.2808 -1.6144 -0.6594 C 0 0 0 0 0 0 3.0902 -2.0795 -0.0687 C 0 0 0 0 0 0 0.8360 2.9219 2.6158 O 0 0 0 0 0 0 1.4646 6.3191 2.9118 C 0 0 0 0 0 0 0.7259 7.3376 2.2716 C 0 0 0 0 0 0 0.0023 8.2784 3.0289 C 0 0 0 0 0 0 0.0112 8.2220 4.4381 C 0 0 0 0 0 0 0.7305 7.1863 5.0793 C 0 0 0 0 0 0 1.4496 6.2446 4.3203 C 0 0 0 0 0 0 -0.7484 9.1944 5.1423 N 0 0 0 0 0 0 -0.5826 9.6369 6.4005 C 0 0 0 0 0 0 0.3104 9.2700 7.1592 O 0 0 0 0 0 0 -1.5780 10.6874 6.8732 C 0 0 0 0 0 0 7.2774 10.3969 4.2325 H 0 0 0 0 0 0 5.9698 11.2329 3.3850 H 0 0 0 0 0 0 5.7752 10.7873 5.0798 H 0 0 0 0 0 0 5.4880 8.3691 5.7420 H 0 0 0 0 0 0 4.5485 6.1643 5.0619 H 0 0 0 0 0 0 4.6877 7.3597 0.9283 H 0 0 0 0 0 0 5.6361 9.5718 1.5914 H 0 0 0 0 0 0 1.9976 4.8757 0.1894 H 0 0 0 0 0 0 0.4650 4.9745 1.0158 H 0 0 0 0 0 0 1.3127 2.6424 -0.6914 H 0 0 0 0 0 0 -0.1799 2.5469 0.2025 H 0 0 0 0 0 0 -1.4817 1.1863 1.6091 H 0 0 0 0 0 0 -2.7862 -0.7436 2.4635 H 0 0 0 0 0 0 -1.8449 -3.0437 2.3172 H 0 0 0 0 0 0 0.4010 -3.4057 1.3233 H 0 0 0 0 0 0 3.5661 1.7176 -0.7798 H 0 0 0 0 0 0 5.3648 0.1175 -1.3630 H 0 0 0 0 0 0 5.0662 -2.3119 -0.9113 H 0 0 0 0 0 0 2.9682 -3.1335 0.1309 H 0 0 0 0 0 0 1.3892 3.2455 3.3150 H 0 0 0 0 0 0 0.7231 7.4134 1.1944 H 0 0 0 0 0 0 -0.5473 9.0525 2.5140 H 0 0 0 0 0 0 0.7381 7.0912 6.1552 H 0 0 0 0 0 0 1.9879 5.4618 4.8347 H 0 0 0 0 0 0 -1.4731 9.6523 4.6141 H 0 0 0 0 0 0 -1.4946 11.5928 6.2723 H 0 0 0 0 0 0 -2.5978 10.3088 6.8056 H 0 0 0 0 0 0 -1.3835 10.9518 7.9132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 30 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 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 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC00843836 > 13_S_29_12_15_14 > -3.00323 > 4.58591e-05 > 1 > 13_S_29_12_15_14 $$$$ ZINC00849513 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 2.5584 6.0695 5.9642 C 0 0 0 0 0 0 1.1705 6.4022 5.6497 N 0 0 0 0 0 0 0.5765 7.3945 6.5433 C 0 0 0 0 0 0 0.4914 5.8396 4.6171 C 0 0 0 0 0 0 1.1736 5.1329 3.5983 C 0 0 0 0 0 0 0.4696 4.5451 2.5298 C 0 0 0 0 0 0 -0.9369 4.6421 2.4599 C 0 0 0 0 0 0 -1.6228 5.3592 3.4593 C 0 0 0 0 0 0 -0.9172 5.9465 4.5277 C 0 0 0 0 0 0 -1.6975 4.0330 1.3530 C 0 0 0 0 0 0 -1.5889 2.8144 0.9457 N 0 0 0 0 0 0 -0.8083 1.9406 1.6370 N 0 0 0 0 0 0 -0.5996 0.6604 1.2991 C 0 0 0 0 0 0 -1.1060 0.1155 0.3165 O 0 0 0 0 0 0 0.2719 -0.0968 2.2679 C 0 0 0 0 0 0 1.4404 0.4946 2.7964 C 0 0 0 0 0 0 2.2360 -0.2489 3.6841 C 0 0 0 0 0 0 1.8377 -1.5511 4.0202 C 0 0 0 0 0 0 0.6576 -2.0738 3.4569 C 0 0 0 0 0 0 -0.1048 -1.3491 2.6010 N 0 0 0 0 0 0 0.1960 -3.4718 3.7921 C 0 0 0 0 0 0 0.8821 -4.2555 4.4510 O 0 0 0 0 0 0 -1.0279 -3.7361 3.3210 N 0 0 0 0 0 0 -1.7086 -4.9095 3.3920 N 0 0 0 0 0 0 -2.8951 -4.9694 2.8869 C 0 0 0 0 0 0 -3.5875 -3.8764 2.1709 C 0 0 0 0 0 0 -4.9142 -3.5561 2.5224 C 0 0 0 0 0 0 -5.5820 -2.4845 1.8964 C 0 0 0 0 0 0 -4.9407 -1.7106 0.9005 C 0 0 0 0 0 0 -3.6243 -2.0639 0.5251 C 0 0 0 0 0 0 -2.9586 -3.1374 1.1442 C 0 0 0 0 0 0 -5.5667 -0.6532 0.3242 N 0 0 0 0 0 0 -4.8352 0.3958 -0.3847 C 0 0 0 0 0 0 -7.0113 -0.4506 0.3850 C 0 0 0 0 0 0 3.2373 6.5712 5.2735 H 0 0 0 0 0 0 2.8311 6.3666 6.9778 H 0 0 0 0 0 0 2.7265 4.9940 5.8938 H 0 0 0 0 0 0 -0.0011 8.1287 5.9799 H 0 0 0 0 0 0 -0.0865 6.9124 7.2628 H 0 0 0 0 0 0 1.3326 7.9477 7.1020 H 0 0 0 0 0 0 2.2492 5.0450 3.6101 H 0 0 0 0 0 0 1.0191 4.0319 1.7535 H 0 0 0 0 0 0 -2.6988 5.4530 3.4214 H 0 0 0 0 0 0 -1.4827 6.4710 5.2825 H 0 0 0 0 0 0 -2.4200 4.6723 0.8441 H 0 0 0 0 0 0 -0.3910 2.2813 2.4900 H 0 0 0 0 0 0 1.7447 1.4894 2.5072 H 0 0 0 0 0 0 3.1419 0.1707 4.0970 H 0 0 0 0 0 0 2.4266 -2.1552 4.6970 H 0 0 0 0 0 0 -1.4564 -2.9695 2.8133 H 0 0 0 0 0 0 -3.4514 -5.8981 3.0182 H 0 0 0 0 0 0 -5.4205 -4.1131 3.2974 H 0 0 0 0 0 0 -6.5861 -2.2515 2.2153 H 0 0 0 0 0 0 -3.0983 -1.5161 -0.2428 H 0 0 0 0 0 0 -1.9530 -3.3755 0.8274 H 0 0 0 0 0 0 -4.5680 0.0640 -1.3887 H 0 0 0 0 0 0 -5.4201 1.3115 -0.4762 H 0 0 0 0 0 0 -3.9154 0.6559 0.1428 H 0 0 0 0 0 0 -7.2980 -0.0340 1.3512 H 0 0 0 0 0 0 -7.3571 0.2309 -0.3933 H 0 0 0 0 0 0 -7.5420 -1.3931 0.2434 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 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 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 19 2 0 0 0 18 49 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 50 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 51 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 32 1 0 0 0 30 31 1 0 0 0 30 54 1 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 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC00849513 > 31.4315 > 4.27581e-05 > 1 $$$$ ZINC00849514 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -8.1875 2.9808 0.8931 C 0 0 0 0 0 0 -6.9700 3.6939 1.2729 N 0 0 0 0 0 0 -7.2049 5.0078 1.8679 C 0 0 0 0 0 0 -5.7252 3.1842 1.0822 C 0 0 0 0 0 0 -5.5377 1.8111 0.7960 C 0 0 0 0 0 0 -4.2476 1.2807 0.5993 C 0 0 0 0 0 0 -3.1109 2.1104 0.6825 C 0 0 0 0 0 0 -3.2889 3.4822 0.9665 C 0 0 0 0 0 0 -4.5794 4.0105 1.1642 C 0 0 0 0 0 0 -1.7757 1.5289 0.4730 C 0 0 0 0 0 0 -0.7041 2.2360 0.5268 N 0 0 0 0 0 0 0.4690 1.5875 0.3203 N 0 0 0 0 0 0 1.6872 2.1447 0.3181 C 0 0 0 0 0 0 1.9051 3.3434 0.5084 O 0 0 0 0 0 0 2.7984 1.1545 0.0683 C 0 0 0 0 0 0 4.1429 1.5742 0.0851 C 0 0 0 0 0 0 5.1550 0.6313 -0.1445 C 0 0 0 0 0 0 4.7900 -0.7045 -0.3684 C 0 0 0 0 0 0 3.4263 -1.0600 -0.3503 C 0 0 0 0 0 0 2.4533 -0.1365 -0.1642 N 0 0 0 0 0 0 3.0312 -2.4901 -0.6423 C 0 0 0 0 0 0 3.6042 -3.1252 -1.5260 O 0 0 0 0 0 0 2.1052 -3.0959 0.1227 N 0 0 0 0 0 0 1.5620 -2.6317 1.2819 N 0 0 0 0 0 0 0.8065 -3.3973 1.9935 C 0 0 0 0 0 0 0.5384 -4.8286 1.7542 C 0 0 0 0 0 0 -0.7851 -5.3026 1.8456 C 0 0 0 0 0 0 -1.0740 -6.6642 1.6297 C 0 0 0 0 0 0 -0.0455 -7.5885 1.3290 C 0 0 0 0 0 0 1.2835 -7.1077 1.2582 C 0 0 0 0 0 0 1.5738 -5.7465 1.4724 C 0 0 0 0 0 0 -0.3256 -8.9006 1.1190 N 0 0 0 0 0 0 0.7005 -9.9413 1.1179 C 0 0 0 0 0 0 -1.6786 -9.3942 0.8711 C 0 0 0 0 0 0 -8.4157 2.2011 1.6209 H 0 0 0 0 0 0 -9.0496 3.6461 0.8317 H 0 0 0 0 0 0 -8.0751 2.5160 -0.0873 H 0 0 0 0 0 0 -7.0067 5.7966 1.1412 H 0 0 0 0 0 0 -8.2320 5.1223 2.2169 H 0 0 0 0 0 0 -6.5570 5.1642 2.7316 H 0 0 0 0 0 0 -6.3792 1.1388 0.7326 H 0 0 0 0 0 0 -4.1406 0.2277 0.3845 H 0 0 0 0 0 0 -2.4354 4.1422 1.0332 H 0 0 0 0 0 0 -4.6678 5.0662 1.3691 H 0 0 0 0 0 0 -1.7155 0.4589 0.2657 H 0 0 0 0 0 0 0.4579 0.5893 0.1494 H 0 0 0 0 0 0 4.3850 2.6121 0.2679 H 0 0 0 0 0 0 6.1938 0.9279 -0.1489 H 0 0 0 0 0 0 5.5427 -1.4561 -0.5598 H 0 0 0 0 0 0 1.8610 -4.0410 -0.1257 H 0 0 0 0 0 0 0.3071 -2.9470 2.8523 H 0 0 0 0 0 0 -1.5927 -4.6229 2.0761 H 0 0 0 0 0 0 -2.1011 -6.9853 1.7112 H 0 0 0 0 0 0 2.1033 -7.7730 1.0339 H 0 0 0 0 0 0 2.6025 -5.4172 1.4311 H 0 0 0 0 0 0 1.4004 -9.7979 1.9423 H 0 0 0 0 0 0 0.2736 -10.9383 1.2348 H 0 0 0 0 0 0 1.2612 -9.9240 0.1824 H 0 0 0 0 0 0 -2.2107 -8.7398 0.1793 H 0 0 0 0 0 0 -1.6763 -10.3902 0.4263 H 0 0 0 0 0 0 -2.2436 -9.4440 1.8028 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 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 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 19 2 0 0 0 18 49 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 50 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 51 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 32 1 0 0 0 30 31 1 0 0 0 30 54 1 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 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC00849514 > 35.4015 > 7.99736e-05 > 1 $$$$ ZINC00849515 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 0.7003 -9.9408 1.1223 C 0 0 0 0 0 0 -0.3258 -8.9000 1.1222 N 0 0 0 0 0 0 -1.6786 -9.3937 0.8736 C 0 0 0 0 0 0 -0.0457 -7.5879 1.3319 C 0 0 0 0 0 0 1.2834 -7.1072 1.2617 C 0 0 0 0 0 0 1.5737 -5.7460 1.4756 C 0 0 0 0 0 0 0.5381 -4.8279 1.7565 C 0 0 0 0 0 0 -0.7855 -5.3017 1.8471 C 0 0 0 0 0 0 -1.0744 -6.6634 1.6315 C 0 0 0 0 0 0 0.8062 -3.3965 1.9951 C 0 0 0 0 0 0 1.5619 -2.6313 1.2833 N 0 0 0 0 0 0 2.1054 -3.0962 0.1245 N 0 0 0 0 0 0 3.0316 -2.4908 -0.6406 C 0 0 0 0 0 0 3.6051 -3.1255 -1.5242 O 0 0 0 0 0 0 3.4263 -1.0603 -0.3496 C 0 0 0 0 0 0 4.7900 -0.7047 -0.3669 C 0 0 0 0 0 0 5.1549 0.6312 -0.1430 C 0 0 0 0 0 0 4.1426 1.5740 0.0860 C 0 0 0 0 0 0 2.7982 1.1542 0.0688 C 0 0 0 0 0 0 2.4533 -0.1369 -0.1636 N 0 0 0 0 0 0 1.6869 2.1443 0.3184 C 0 0 0 0 0 0 1.9046 3.3430 0.5087 O 0 0 0 0 0 0 0.4686 1.5871 0.3199 N 0 0 0 0 0 0 -0.7045 2.2355 0.5259 N 0 0 0 0 0 0 -1.7761 1.5284 0.4715 C 0 0 0 0 0 0 -3.1115 2.1098 0.6805 C 0 0 0 0 0 0 -3.2896 3.4815 0.9646 C 0 0 0 0 0 0 -4.5803 4.0097 1.1618 C 0 0 0 0 0 0 -5.7260 3.1834 1.0791 C 0 0 0 0 0 0 -5.5383 1.8103 0.7928 C 0 0 0 0 0 0 -4.2481 1.2800 0.5967 C 0 0 0 0 0 0 -6.9709 3.6930 1.2693 N 0 0 0 0 0 0 -8.1881 2.9798 0.8889 C 0 0 0 0 0 0 -7.2062 5.0067 1.8645 C 0 0 0 0 0 0 1.3996 -9.7971 1.9471 H 0 0 0 0 0 0 0.2732 -10.9377 1.2393 H 0 0 0 0 0 0 1.2616 -9.9239 0.1872 H 0 0 0 0 0 0 -2.2102 -8.7395 0.1811 H 0 0 0 0 0 0 -1.6761 -10.3898 0.4292 H 0 0 0 0 0 0 -2.2442 -9.4430 1.8049 H 0 0 0 0 0 0 2.1033 -7.7726 1.0382 H 0 0 0 0 0 0 2.6023 -5.4167 1.4348 H 0 0 0 0 0 0 -1.5933 -4.6218 2.0768 H 0 0 0 0 0 0 -2.1015 -6.9844 1.7124 H 0 0 0 0 0 0 0.3065 -2.9456 2.8535 H 0 0 0 0 0 0 1.8613 -4.0414 -0.1234 H 0 0 0 0 0 0 5.5428 -1.4562 -0.5579 H 0 0 0 0 0 0 6.1936 0.9277 -0.1470 H 0 0 0 0 0 0 4.3846 2.6120 0.2688 H 0 0 0 0 0 0 0.4577 0.5889 0.1489 H 0 0 0 0 0 0 -1.7158 0.4584 0.2641 H 0 0 0 0 0 0 -2.4362 4.1416 1.0318 H 0 0 0 0 0 0 -4.6688 5.0653 1.3668 H 0 0 0 0 0 0 -6.3797 1.1380 0.7290 H 0 0 0 0 0 0 -4.1409 0.2270 0.3818 H 0 0 0 0 0 0 -8.4166 2.2001 1.6165 H 0 0 0 0 0 0 -9.0502 3.6452 0.8272 H 0 0 0 0 0 0 -8.0753 2.5152 -0.0916 H 0 0 0 0 0 0 -7.0076 5.7957 1.1380 H 0 0 0 0 0 0 -8.2334 5.1211 2.2129 H 0 0 0 0 0 0 -6.5586 5.1631 2.7284 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 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 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 19 2 0 0 0 18 49 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 50 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 51 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 32 1 0 0 0 30 31 1 0 0 0 30 54 1 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 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC00849515 > 35.4056 > 0.00010359 > 1 $$$$ ZINC00849516 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 11.7771 1.5682 0.1699 C 0 0 0 0 0 0 10.7338 0.5801 -0.0952 N 0 0 0 0 0 0 11.2386 -0.7465 -0.4430 C 0 0 0 0 0 0 9.4080 0.8677 -0.0242 C 0 0 0 0 0 0 8.9531 2.0510 0.6046 C 0 0 0 0 0 0 7.5786 2.3502 0.6797 C 0 0 0 0 0 0 6.6227 1.4738 0.1267 C 0 0 0 0 0 0 7.0679 0.2906 -0.5026 C 0 0 0 0 0 0 8.4425 -0.0073 -0.5761 C 0 0 0 0 0 0 5.1938 1.8126 0.2186 C 0 0 0 0 0 0 4.2765 1.0475 -0.2559 N 0 0 0 0 0 0 2.9923 1.4622 -0.1202 N 0 0 0 0 0 0 1.9077 0.7805 -0.5138 C 0 0 0 0 0 0 1.9404 -0.3383 -1.0295 O 0 0 0 0 0 0 0.6076 1.4881 -0.2201 C 0 0 0 0 0 0 -0.5995 0.7630 -0.2110 C 0 0 0 0 0 0 -1.7981 1.4270 0.0849 C 0 0 0 0 0 0 -1.7511 2.8019 0.3545 C 0 0 0 0 0 0 -0.5132 3.4719 0.3121 C 0 0 0 0 0 0 0.6481 2.8229 0.0333 N 0 0 0 0 0 0 -0.4522 4.9563 0.5770 C 0 0 0 0 0 0 -1.3819 5.5633 1.1116 O 0 0 0 0 0 0 0.6740 5.5354 0.1384 N 0 0 0 0 0 0 0.9744 6.8540 0.2414 N 0 0 0 0 0 0 2.0846 7.2453 -0.2744 C 0 0 0 0 0 0 2.5226 8.6491 -0.2211 C 0 0 0 0 0 0 1.7501 9.6458 0.4146 C 0 0 0 0 0 0 2.1951 10.9816 0.4505 C 0 0 0 0 0 0 3.4220 11.3570 -0.1461 C 0 0 0 0 0 0 4.1896 10.3518 -0.7808 C 0 0 0 0 0 0 3.7459 9.0154 -0.8185 C 0 0 0 0 0 0 3.8510 12.6455 -0.1112 N 0 0 0 0 0 0 5.2237 13.0354 -0.4256 C 0 0 0 0 0 0 2.9769 13.7616 0.2437 C 0 0 0 0 0 0 11.8860 1.7294 1.2431 H 0 0 0 0 0 0 12.7457 1.2566 -0.2231 H 0 0 0 0 0 0 11.5364 2.5227 -0.3002 H 0 0 0 0 0 0 11.1567 -0.9164 -1.5174 H 0 0 0 0 0 0 12.2845 -0.8745 -0.1613 H 0 0 0 0 0 0 10.6737 -1.5243 0.0728 H 0 0 0 0 0 0 9.6496 2.7439 1.0504 H 0 0 0 0 0 0 7.2671 3.2603 1.1708 H 0 0 0 0 0 0 6.3579 -0.3994 -0.9367 H 0 0 0 0 0 0 8.7370 -0.9178 -1.0746 H 0 0 0 0 0 0 4.9262 2.7489 0.7115 H 0 0 0 0 0 0 2.8154 2.3585 0.3099 H 0 0 0 0 0 0 -0.5965 -0.2976 -0.4237 H 0 0 0 0 0 0 -2.7363 0.8916 0.1047 H 0 0 0 0 0 0 -2.6555 3.3480 0.5862 H 0 0 0 0 0 0 1.3421 4.9192 -0.3015 H 0 0 0 0 0 0 2.7391 6.5295 -0.7749 H 0 0 0 0 0 0 0.8087 9.3939 0.8823 H 0 0 0 0 0 0 1.5766 11.7075 0.9553 H 0 0 0 0 0 0 5.1265 10.5904 -1.2600 H 0 0 0 0 0 0 4.3555 8.2752 -1.3154 H 0 0 0 0 0 0 5.3849 13.0279 -1.5043 H 0 0 0 0 0 0 5.4602 14.0346 -0.0575 H 0 0 0 0 0 0 5.9370 12.3508 0.0352 H 0 0 0 0 0 0 2.0045 13.6623 -0.2410 H 0 0 0 0 0 0 2.8219 13.7968 1.3228 H 0 0 0 0 0 0 3.3900 14.7217 -0.0681 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 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 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 19 2 0 0 0 18 49 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 50 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 51 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 32 1 0 0 0 30 31 1 0 0 0 30 54 1 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 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC00849516 > 21.8137 > 4.10637e-05 > 1 $$$$ ZINC00850069 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -1.2180 7.5403 -3.9707 C 0 0 0 0 0 0 -2.5231 8.2227 -3.6172 C 0 0 0 0 0 0 -3.7451 7.7193 -4.1070 C 0 0 0 0 0 0 -4.9588 8.3430 -3.7588 C 0 0 0 0 0 0 -4.9583 9.4814 -2.9260 C 0 0 0 0 0 0 -3.7322 9.9948 -2.4525 C 0 0 0 0 0 0 -2.5197 9.3653 -2.7927 C 0 0 0 0 0 0 -6.2696 10.1318 -2.5222 C 0 0 0 0 0 0 -6.8437 9.4403 -0.9381 S 0 0 0 0 0 0 -5.8267 10.3733 0.1594 C 0 0 0 0 0 0 -5.6148 11.6866 0.0164 N 0 0 0 0 0 0 -4.7644 11.9868 1.0712 C 0 0 0 0 0 0 -4.5194 10.8876 1.8190 C 0 0 0 0 0 0 -5.2046 9.8250 1.2318 N 0 0 0 0 0 0 -5.2195 8.4267 1.6578 C 0 0 0 0 0 0 -4.0994 7.5582 1.0290 C 0 0 1 0 0 0 -3.7653 6.8384 1.7783 H 0 0 0 0 0 0 -4.5600 6.7749 -0.2073 C 0 0 0 0 0 0 -3.5521 5.8191 -0.5062 O 0 0 0 0 0 0 -3.6526 5.1328 -1.6985 C 0 0 0 0 0 0 -4.8797 4.9605 -2.3869 C 0 0 0 0 0 0 -4.9276 4.2543 -3.6034 C 0 0 0 0 0 0 -3.7526 3.7100 -4.1511 C 0 0 0 0 0 0 -2.5252 3.8656 -3.4782 C 0 0 0 0 0 0 -2.4744 4.5709 -2.2479 C 0 0 0 0 0 0 -1.2334 4.7157 -1.5874 C 0 0 0 0 0 0 -0.0597 4.1719 -2.1441 C 0 0 0 0 0 0 -0.1162 3.4760 -3.3661 C 0 0 0 0 0 0 -1.3472 3.3217 -4.0314 C 0 0 0 0 0 0 -2.9882 8.3418 0.6319 O 0 0 0 0 0 0 -3.6455 10.9181 2.9931 C 0 0 0 0 0 0 -3.4417 9.9467 3.7176 O 0 0 0 0 0 0 -3.1027 12.1286 3.2233 N 0 0 0 0 0 0 -2.4845 12.1994 4.0129 H 0 0 0 0 0 0 -3.2988 13.2676 2.5095 C 0 0 0 0 0 0 -2.7238 14.3010 2.8462 O 0 0 0 0 0 0 -4.1454 13.2125 1.4338 N 0 0 0 0 0 0 -4.3968 14.4109 0.6323 C 0 0 0 0 0 0 -0.6468 8.1537 -4.6674 H 0 0 0 0 0 0 -0.6165 7.3818 -3.0754 H 0 0 0 0 0 0 -1.3908 6.5676 -4.4323 H 0 0 0 0 0 0 -3.7582 6.8409 -4.7362 H 0 0 0 0 0 0 -5.8901 7.9353 -4.1237 H 0 0 0 0 0 0 -3.7163 10.8663 -1.8140 H 0 0 0 0 0 0 -1.5888 9.7617 -2.4137 H 0 0 0 0 0 0 -7.0235 9.9292 -3.2828 H 0 0 0 0 0 0 -6.1666 11.2160 -2.4721 H 0 0 0 0 0 0 -6.2029 8.0005 1.4578 H 0 0 0 0 0 0 -5.1285 8.3996 2.7423 H 0 0 0 0 0 0 -4.7321 7.4400 -1.0517 H 0 0 0 0 0 0 -5.4938 6.2578 0.0164 H 0 0 0 0 0 0 -5.8025 5.3643 -2.0009 H 0 0 0 0 0 0 -5.8691 4.1323 -4.1185 H 0 0 0 0 0 0 -3.7986 3.1722 -5.0870 H 0 0 0 0 0 0 -1.1736 5.2467 -0.6489 H 0 0 0 0 0 0 0.8840 4.2881 -1.6311 H 0 0 0 0 0 0 0.7843 3.0576 -3.7920 H 0 0 0 0 0 0 -1.3819 2.7842 -4.9678 H 0 0 0 0 0 0 -2.4885 7.8145 0.0212 H 0 0 0 0 0 0 -4.7217 15.2372 1.2661 H 0 0 0 0 0 0 -3.4859 14.7174 0.1170 H 0 0 0 0 0 0 -5.1692 14.2534 -0.1207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 37 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 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 50 1 0 0 0 18 51 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 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 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 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC00850069 > 16_S_30_18_15_17 > -27.932 > 0.00011777 > 1 > 16_S_30_18_15_17 $$$$ ZINC00850069 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -5.2505 10.4104 -8.5586 C 0 0 0 0 0 0 -5.0719 10.2477 -7.0629 C 0 0 0 0 0 0 -4.0652 10.9668 -6.3875 C 0 0 0 0 0 0 -3.8961 10.8120 -4.9979 C 0 0 0 0 0 0 -4.7312 9.9334 -4.2759 C 0 0 0 0 0 0 -5.7382 9.2144 -4.9532 C 0 0 0 0 0 0 -5.9074 9.3703 -6.3424 C 0 0 0 0 0 0 -4.5548 9.7645 -2.7812 C 0 0 0 0 0 0 -5.8755 10.6605 -1.9160 S 0 0 0 0 0 0 -5.3404 10.8702 -0.2524 C 0 0 0 0 0 0 -4.7391 11.8959 1.5963 C 0 0 0 0 0 0 -4.7916 10.5722 1.8490 C 0 0 0 0 0 0 -5.1630 9.9244 0.6983 N 0 0 0 0 0 0 -5.3069 8.4714 0.4719 C 0 0 0 0 0 0 -3.9416 7.7523 0.4023 C 0 0 1 0 0 0 -3.5594 7.5949 1.4121 H 0 0 0 0 0 0 -4.0125 6.3984 -0.3154 C 0 0 0 0 0 0 -2.7559 5.7696 -0.1158 O 0 0 0 0 0 0 -2.5306 4.5382 -0.6992 C 0 0 0 0 0 0 -3.5034 3.8500 -1.4687 C 0 0 0 0 0 0 -3.2114 2.5989 -2.0434 C 0 0 0 0 0 0 -1.9464 2.0142 -1.8598 C 0 0 0 0 0 0 -0.9683 2.6799 -1.0967 C 0 0 0 0 0 0 -1.2586 3.9411 -0.5141 C 0 0 0 0 0 0 -0.2626 4.5899 0.2513 C 0 0 0 0 0 0 1.0015 3.9954 0.4324 C 0 0 0 0 0 0 1.2825 2.7457 -0.1501 C 0 0 0 0 0 0 0.2991 2.0887 -0.9131 C 0 0 0 0 0 0 -3.0204 8.5687 -0.2987 O 0 0 0 0 0 0 -4.4535 10.0658 3.2121 C 0 0 0 0 0 0 -4.5005 8.8749 3.4995 O 0 0 0 0 0 0 -4.1063 11.0308 4.0826 N 0 0 0 0 0 0 -3.8662 10.7285 5.0143 H 0 0 0 0 0 0 -4.0436 12.3655 3.8560 C 0 0 0 0 0 0 -3.7068 13.1225 4.7565 O 0 0 0 0 0 0 -4.3674 12.8215 2.6070 N 0 0 0 0 0 0 -4.3135 14.2604 2.3276 C 0 0 0 0 0 0 -4.9505 11.4076 -8.8821 H 0 0 0 0 0 0 -4.6425 9.6793 -9.0920 H 0 0 0 0 0 0 -6.2923 10.2647 -8.8455 H 0 0 0 0 0 0 -3.4178 11.6376 -6.9346 H 0 0 0 0 0 0 -3.1188 11.3691 -4.4962 H 0 0 0 0 0 0 -6.3874 8.5421 -4.4114 H 0 0 0 0 0 0 -6.6803 8.8135 -6.8532 H 0 0 0 0 0 0 -3.5820 10.1477 -2.4717 H 0 0 0 0 0 0 -4.5861 8.7061 -2.5251 H 0 0 0 0 0 0 -5.8693 8.3120 -0.4484 H 0 0 0 0 0 0 -5.9193 8.0517 1.2717 H 0 0 0 0 0 0 -4.2306 6.5314 -1.3766 H 0 0 0 0 0 0 -4.8021 5.7867 0.1244 H 0 0 0 0 0 0 -4.4885 4.2553 -1.6375 H 0 0 0 0 0 0 -3.9600 2.0837 -2.6279 H 0 0 0 0 0 0 -1.7317 1.0531 -2.3052 H 0 0 0 0 0 0 -0.4603 5.5470 0.7091 H 0 0 0 0 0 0 1.7568 4.4970 1.0200 H 0 0 0 0 0 0 2.2520 2.2888 -0.0110 H 0 0 0 0 0 0 0.5232 1.1286 -1.3553 H 0 0 0 0 0 0 -2.2576 8.0219 -0.4624 H 0 0 0 0 0 0 -4.9704 14.8079 3.0070 H 0 0 0 0 0 0 -3.3005 14.6406 2.4754 H 0 0 0 0 0 0 -4.6135 14.5124 1.3112 H 0 0 0 0 0 0 -5.0940 12.0769 0.2875 N 0 3 0 0 0 0 -5.1682 12.9484 -0.2214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 13 1 0 0 0 10 62 2 0 0 0 11 36 1 0 0 0 11 12 2 0 0 0 11 62 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 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 49 1 0 0 0 17 50 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 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 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 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC00850069 > 15_S_29_17_14_16 > -16.0459 > 7.72001e-05 > 1 > 15_S_29_17_14_16 $$$$ ZINC00850070 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -6.7303 4.6816 -9.3686 C 0 0 0 0 0 0 -7.1731 4.7494 -7.9219 C 0 0 0 0 0 0 -8.2369 3.9427 -7.4681 C 0 0 0 0 0 0 -8.6491 4.0069 -6.1229 C 0 0 0 0 0 0 -8.0035 4.8816 -5.2244 C 0 0 0 0 0 0 -6.9375 5.6856 -5.6784 C 0 0 0 0 0 0 -6.5249 5.6215 -7.0234 C 0 0 0 0 0 0 -8.4433 4.9485 -3.7750 C 0 0 0 0 0 0 -7.4341 3.8085 -2.7862 S 0 0 0 0 0 0 -8.0840 4.1625 -1.1856 C 0 0 0 0 0 0 -9.1891 4.8856 -0.9687 N 0 0 0 0 0 0 -9.2905 4.9041 0.4164 C 0 0 0 0 0 0 -8.2804 4.2043 0.9800 C 0 0 0 0 0 0 -7.4943 3.7034 -0.0553 N 0 0 0 0 0 0 -6.2890 2.8852 0.0408 C 0 0 0 0 0 0 -4.9995 3.7292 0.0907 C 0 0 2 0 0 0 -4.8947 4.2693 -0.8522 H 0 0 0 0 0 0 -3.7563 2.8510 0.3145 C 0 0 0 0 0 0 -2.6060 3.5790 -0.0874 O 0 0 0 0 0 0 -1.3647 2.9872 0.0380 C 0 0 0 0 0 0 -1.1750 1.6606 0.5027 C 0 0 0 0 0 0 0.1174 1.1123 0.6039 C 0 0 0 0 0 0 1.2406 1.8770 0.2430 C 0 0 0 0 0 0 1.0733 3.1961 -0.2205 C 0 0 0 0 0 0 -0.2282 3.7527 -0.3231 C 0 0 0 0 0 0 -0.3743 5.0792 -0.7884 C 0 0 0 0 0 0 0.7552 5.8400 -1.1477 C 0 0 0 0 0 0 2.0430 5.2816 -1.0449 C 0 0 0 0 0 0 2.2018 3.9617 -0.5817 C 0 0 0 0 0 0 -5.0997 4.6732 1.1438 O 0 0 0 0 0 0 -8.1197 4.0859 2.4283 C 0 0 0 0 0 0 -7.1895 3.4747 2.9538 O 0 0 0 0 0 0 -9.0839 4.7139 3.1268 N 0 0 0 0 0 0 -9.0229 4.6648 4.1295 H 0 0 0 0 0 0 -10.1303 5.4236 2.6275 C 0 0 0 0 0 0 -10.9332 5.9426 3.3999 O 0 0 0 0 0 0 -10.2442 5.5268 1.2656 N 0 0 0 0 0 0 -11.3481 6.2851 0.6757 C 0 0 0 0 0 0 -7.2800 5.4106 -9.9642 H 0 0 0 0 0 0 -5.6650 4.8953 -9.4598 H 0 0 0 0 0 0 -6.9104 3.6902 -9.7852 H 0 0 0 0 0 0 -8.7397 3.2703 -8.1481 H 0 0 0 0 0 0 -9.4605 3.3805 -5.7819 H 0 0 0 0 0 0 -6.4308 6.3509 -4.9944 H 0 0 0 0 0 0 -5.7076 6.2428 -7.3601 H 0 0 0 0 0 0 -9.4978 4.6840 -3.6876 H 0 0 0 0 0 0 -8.3304 5.9658 -3.3978 H 0 0 0 0 0 0 -6.2552 2.2060 -0.8119 H 0 0 0 0 0 0 -6.3648 2.2395 0.9149 H 0 0 0 0 0 0 -3.8314 1.9569 -0.3066 H 0 0 0 0 0 0 -3.6879 2.5329 1.3564 H 0 0 0 0 0 0 -2.0065 1.0363 0.7889 H 0 0 0 0 0 0 0.2477 0.1006 0.9592 H 0 0 0 0 0 0 2.2285 1.4474 0.3237 H 0 0 0 0 0 0 -1.3561 5.5227 -0.8707 H 0 0 0 0 0 0 0.6309 6.8532 -1.5014 H 0 0 0 0 0 0 2.9089 5.8658 -1.3203 H 0 0 0 0 0 0 3.1938 3.5410 -0.5050 H 0 0 0 0 0 0 -5.2073 4.2089 1.9642 H 0 0 0 0 0 0 -12.3070 5.8800 1.0019 H 0 0 0 0 0 0 -11.2991 7.3295 0.9864 H 0 0 0 0 0 0 -11.3344 6.2630 -0.4140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 37 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 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 50 1 0 0 0 18 51 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 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 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 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC00850070 > 16_R_30_18_15_17 > -22.8737 > 8.56201e-05 > 1 > 16_R_30_18_15_17 $$$$ ZINC00850070 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -3.3147 4.5698 -5.1391 C 0 0 0 0 0 0 -4.8006 4.6319 -4.8503 C 0 0 0 0 0 0 -5.6400 3.5931 -5.2980 C 0 0 0 0 0 0 -7.0234 3.6437 -5.0447 C 0 0 0 0 0 0 -7.5770 4.7306 -4.3354 C 0 0 0 0 0 0 -6.7358 5.7720 -3.8875 C 0 0 0 0 0 0 -5.3511 5.7217 -4.1443 C 0 0 0 0 0 0 -9.0672 4.7691 -4.0668 C 0 0 0 0 0 0 -9.5291 3.4042 -2.9582 S 0 0 0 0 0 0 -9.2466 3.9522 -1.3084 C 0 0 0 0 0 0 -9.5183 5.0160 0.5972 C 0 0 0 0 0 0 -8.4962 4.1497 0.7437 C 0 0 0 0 0 0 -8.3103 3.4986 -0.4496 N 0 0 0 0 0 0 -7.2345 2.5537 -0.8061 C 0 0 0 0 0 0 -5.9663 3.2890 -1.2964 C 0 0 2 0 0 0 -6.0764 3.5218 -2.3532 H 0 0 0 0 0 0 -4.6806 2.4765 -1.1070 C 0 0 0 0 0 0 -3.6389 3.2399 -1.6992 O 0 0 0 0 0 0 -2.3363 2.8321 -1.5017 C 0 0 0 0 0 0 -1.9917 1.5228 -1.0821 C 0 0 0 0 0 0 -0.6437 1.1574 -0.9079 C 0 0 0 0 0 0 0.3792 2.0906 -1.1517 C 0 0 0 0 0 0 0.0559 3.3954 -1.5714 C 0 0 0 0 0 0 -1.3018 3.7684 -1.7469 C 0 0 0 0 0 0 -1.6055 5.0848 -2.1628 C 0 0 0 0 0 0 -0.5756 6.0136 -2.4077 C 0 0 0 0 0 0 0.7689 5.6358 -2.2348 C 0 0 0 0 0 0 1.0842 4.3292 -1.8164 C 0 0 0 0 0 0 -5.7977 4.5054 -0.5851 O 0 0 0 0 0 0 -7.7615 4.0813 2.0442 C 0 0 0 0 0 0 -6.8642 3.2741 2.2630 O 0 0 0 0 0 0 -8.1998 4.9627 2.9614 N 0 0 0 0 0 0 -7.7164 4.9584 3.8459 H 0 0 0 0 0 0 -9.2180 5.8478 2.8389 C 0 0 0 0 0 0 -9.4972 6.5918 3.7700 O 0 0 0 0 0 0 -9.9119 5.8719 1.6593 N 0 0 0 0 0 0 -11.0298 6.8075 1.4983 C 0 0 0 0 0 0 -3.1396 4.3461 -6.1919 H 0 0 0 0 0 0 -2.8215 5.5151 -4.9118 H 0 0 0 0 0 0 -2.8459 3.7869 -4.5420 H 0 0 0 0 0 0 -5.2245 2.7576 -5.8440 H 0 0 0 0 0 0 -7.6572 2.8428 -5.3990 H 0 0 0 0 0 0 -7.1401 6.6173 -3.3508 H 0 0 0 0 0 0 -4.7134 6.5252 -3.8039 H 0 0 0 0 0 0 -9.5956 4.6529 -5.0142 H 0 0 0 0 0 0 -9.3693 5.7273 -3.6442 H 0 0 0 0 0 0 -7.5927 1.8531 -1.5620 H 0 0 0 0 0 0 -7.0114 1.9526 0.0758 H 0 0 0 0 0 0 -4.7740 1.5146 -1.6134 H 0 0 0 0 0 0 -4.4883 2.2931 -0.0478 H 0 0 0 0 0 0 -2.7437 0.7723 -0.8949 H 0 0 0 0 0 0 -0.3917 0.1559 -0.5899 H 0 0 0 0 0 0 1.4114 1.7997 -1.0169 H 0 0 0 0 0 0 -2.6312 5.3900 -2.3034 H 0 0 0 0 0 0 -0.8155 7.0167 -2.7293 H 0 0 0 0 0 0 1.5602 6.3475 -2.4225 H 0 0 0 0 0 0 2.1194 4.0483 -1.6853 H 0 0 0 0 0 0 -4.9108 4.7882 -0.7849 H 0 0 0 0 0 0 -11.7562 6.6827 2.3045 H 0 0 0 0 0 0 -10.6717 7.8383 1.5379 H 0 0 0 0 0 0 -11.5656 6.6776 0.5590 H 0 0 0 0 0 0 -9.9952 4.8772 -0.6792 N 0 3 0 0 0 0 -10.7774 5.3613 -1.0984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 13 1 0 0 0 10 62 2 0 0 0 11 36 1 0 0 0 11 12 2 0 0 0 11 62 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 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 49 1 0 0 0 17 50 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 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 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 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC00850070 > 15_R_29_17_14_16 > -19.0351 > 9.27185e-05 > 1 > 15_R_29_17_14_16 $$$$ ZINC00860105 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -3.5346 2.8916 1.1469 C 0 0 0 0 0 0 -2.1286 3.0393 0.6019 C 0 0 0 0 0 0 -1.4186 1.9035 0.1633 C 0 0 0 0 0 0 -0.1087 2.0412 -0.3325 C 0 0 0 0 0 0 0.4928 3.3122 -0.3967 C 0 0 0 0 0 0 -0.2149 4.4573 0.0293 C 0 0 0 0 0 0 -1.5227 4.3114 0.5390 C 0 0 0 0 0 0 0.3282 5.6861 -0.0279 N 0 0 0 0 0 0 1.4984 6.3150 -1.1250 S 0 0 0 0 0 0 1.3633 7.7738 -1.0109 O 0 0 0 0 0 0 2.7613 5.6294 -0.8160 O 0 0 0 0 0 0 0.8932 5.7960 -2.7271 C 0 0 0 0 0 0 1.5121 4.7323 -3.4069 C 0 0 0 0 0 0 1.0097 4.3217 -4.6558 C 0 0 0 0 0 0 -0.1101 4.9768 -5.2215 C 0 0 0 0 0 0 -0.7244 6.0558 -4.5409 C 0 0 0 0 0 0 -0.2143 6.4602 -3.2831 C 0 0 0 0 0 0 -1.8051 6.6563 -5.1601 O 0 0 0 0 0 0 -2.4221 7.7596 -4.5118 C 0 0 0 0 0 0 -0.6411 4.6338 -6.4113 N 0 0 0 0 0 0 -0.2798 3.5964 -7.2671 C 0 0 0 0 0 0 -0.7345 3.3674 -8.5167 C 0 0 0 0 0 0 -1.6779 4.1122 -9.3109 C 0 0 0 0 0 0 -1.8518 3.5713 -10.4588 N 0 0 0 0 0 0 -1.0747 2.4673 -10.5216 N 0 0 0 0 0 0 -0.3651 2.2795 -9.3955 C 0 0 0 0 0 0 0.4331 1.3697 -9.1697 O 0 0 0 0 0 0 -0.9956 1.6212 -11.6627 C 0 0 0 0 0 0 0.2335 1.5385 -12.3553 C 0 0 0 0 0 0 0.3529 0.7500 -13.5135 C 0 0 0 0 0 0 -0.7599 0.0393 -13.9961 C 0 0 0 0 0 0 -1.9939 0.1100 -13.3189 C 0 0 0 0 0 0 -2.1237 0.9008 -12.1449 C 0 0 0 0 0 0 -3.3752 0.9319 -11.4825 C 0 0 0 0 0 0 -4.4734 0.2059 -11.9822 C 0 0 0 0 0 0 -4.3360 -0.5657 -13.1499 C 0 0 0 0 0 0 -3.0976 -0.6145 -13.8157 C 0 0 0 0 0 0 -2.4133 5.3658 -8.9354 C 0 0 0 0 0 0 -3.5059 2.7476 2.2273 H 0 0 0 0 0 0 -4.1316 3.7788 0.9337 H 0 0 0 0 0 0 -4.0382 2.0337 0.7001 H 0 0 0 0 0 0 -1.8707 0.9228 0.2115 H 0 0 0 0 0 0 0.4399 1.1695 -0.6585 H 0 0 0 0 0 0 1.5064 3.3907 -0.7612 H 0 0 0 0 0 0 -2.0734 5.1763 0.8791 H 0 0 0 0 0 0 -0.1331 6.4065 0.5017 H 0 0 0 0 0 0 2.3663 4.2369 -2.9684 H 0 0 0 0 0 0 1.5025 3.5065 -5.1617 H 0 0 0 0 0 0 -0.6458 7.2722 -2.7192 H 0 0 0 0 0 0 -3.2418 8.1273 -5.1289 H 0 0 0 0 0 0 -2.8408 7.4719 -3.5465 H 0 0 0 0 0 0 -1.7211 8.5837 -4.3713 H 0 0 0 0 0 0 -1.4001 5.2512 -6.6690 H 0 0 0 0 0 0 0.4321 2.8978 -6.8522 H 0 0 0 0 0 0 1.0936 2.0838 -11.9942 H 0 0 0 0 0 0 1.2990 0.6919 -14.0316 H 0 0 0 0 0 0 -0.6598 -0.5639 -14.8868 H 0 0 0 0 0 0 -3.5094 1.5071 -10.5795 H 0 0 0 0 0 0 -5.4217 0.2398 -11.4658 H 0 0 0 0 0 0 -5.1782 -1.1237 -13.5327 H 0 0 0 0 0 0 -2.9985 -1.2142 -14.7087 H 0 0 0 0 0 0 -1.7113 6.1596 -8.6807 H 0 0 0 0 0 0 -3.0373 5.7217 -9.7558 H 0 0 0 0 0 0 -3.0588 5.1884 -8.0755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 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 47 1 0 0 0 14 15 1 0 0 0 14 48 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 49 1 0 0 0 18 19 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 26 1 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 25 26 1 0 0 0 25 28 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 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC00860105 > 32.8815 > 7.81639e-05 > 1 $$$$ ZINC00863810 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 4.3060 4.3285 4.1864 C 0 0 0 0 0 0 5.0143 3.1361 3.8747 O 0 0 0 0 0 0 4.6957 2.4862 2.6995 C 0 0 0 0 0 0 3.6102 2.8339 1.8658 C 0 0 0 0 0 0 3.3594 2.1146 0.6784 C 0 0 0 0 0 0 4.1959 1.0393 0.3162 C 0 0 0 0 0 0 5.3014 0.6882 1.1306 C 0 0 0 0 0 0 5.5268 1.4158 2.3201 C 0 0 0 0 0 0 6.5755 1.1136 3.1357 O 0 0 0 0 0 0 6.1847 -0.3277 0.8323 O 0 0 0 0 0 0 6.1303 -0.9084 -0.4617 C 0 0 0 0 0 0 2.2291 2.5193 -0.1755 C 0 0 0 0 0 0 2.1371 3.6743 -0.7412 N 0 0 0 0 0 0 3.2584 4.4376 -0.8021 N 0 0 0 0 0 0 3.3162 5.7737 -0.7525 C 0 0 0 0 0 0 2.3273 6.4913 -0.6155 O 0 0 0 0 0 0 4.7118 6.3982 -0.8566 C 0 0 0 0 0 0 5.8857 5.8720 0.4471 S 0 0 0 0 0 0 6.5427 4.3884 -0.2597 C 0 0 0 0 0 0 5.9998 3.7368 -1.2914 N 0 0 0 0 0 0 6.7976 2.6305 -1.5173 N 0 0 0 0 0 0 7.7796 2.6714 -0.6055 C 0 0 0 0 0 0 7.6471 3.7611 0.1775 N 0 0 0 0 0 0 8.5238 4.1848 1.2035 C 0 0 0 0 0 0 9.8741 4.4690 0.9029 C 0 0 0 0 0 0 10.7553 4.8773 1.9229 C 0 0 0 0 0 0 10.2913 5.0056 3.2464 C 0 0 0 0 0 0 8.9452 4.7255 3.5501 C 0 0 0 0 0 0 8.0642 4.3157 2.5312 C 0 0 0 0 0 0 8.8261 1.6535 -0.5338 C 0 0 0 0 0 0 9.1942 1.0754 0.7004 C 0 0 0 0 0 0 10.2004 0.0916 0.7530 C 0 0 0 0 0 0 10.8455 -0.3204 -0.4289 C 0 0 0 0 0 0 10.4799 0.2484 -1.6643 C 0 0 0 0 0 0 9.4713 1.2308 -1.7160 C 0 0 0 0 0 0 3.2493 4.1285 4.3688 H 0 0 0 0 0 0 4.7192 4.7665 5.0948 H 0 0 0 0 0 0 4.4013 5.0699 3.3912 H 0 0 0 0 0 0 2.9525 3.6544 2.1132 H 0 0 0 0 0 0 3.9899 0.5114 -0.6024 H 0 0 0 0 0 0 6.5095 1.6355 3.9227 H 0 0 0 0 0 0 5.2099 -1.4756 -0.6038 H 0 0 0 0 0 0 6.2160 -0.1555 -1.2461 H 0 0 0 0 0 0 6.9661 -1.5982 -0.5786 H 0 0 0 0 0 0 1.4105 1.8100 -0.3017 H 0 0 0 0 0 0 4.1302 3.9231 -0.8848 H 0 0 0 0 0 0 5.1277 6.2119 -1.8469 H 0 0 0 0 0 0 4.5980 7.4793 -0.7770 H 0 0 0 0 0 0 10.2414 4.3695 -0.1086 H 0 0 0 0 0 0 11.7885 5.0905 1.6896 H 0 0 0 0 0 0 10.9683 5.3191 4.0285 H 0 0 0 0 0 0 8.5875 4.8252 4.5648 H 0 0 0 0 0 0 7.0344 4.1053 2.7715 H 0 0 0 0 0 0 8.6923 1.3720 1.6100 H 0 0 0 0 0 0 10.4693 -0.3509 1.7014 H 0 0 0 0 0 0 11.6155 -1.0774 -0.3880 H 0 0 0 0 0 0 10.9696 -0.0716 -2.5727 H 0 0 0 0 0 0 9.1870 1.6612 -2.6658 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 41 1 0 0 0 10 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 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 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 17 48 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 30 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 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 30 35 2 0 0 0 30 31 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 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC00863810 > 20.9024 > 0.00018521 > 1 $$$$ ZINC00863811 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.7684 -4.4490 -10.9994 C 0 0 0 0 0 0 -2.1488 -4.7329 -11.1632 O 0 0 0 0 0 0 -2.9563 -4.7567 -10.0442 C 0 0 0 0 0 0 -2.4925 -4.5078 -8.7294 C 0 0 0 0 0 0 -3.3778 -4.5492 -7.6310 C 0 0 0 0 0 0 -4.7435 -4.8431 -7.8477 C 0 0 0 0 0 0 -5.2264 -5.0946 -9.1533 C 0 0 0 0 0 0 -4.3247 -5.0475 -10.2336 C 0 0 0 0 0 0 -4.8175 -5.2936 -11.4796 O 0 0 0 0 0 0 -6.5407 -5.3888 -9.4578 O 0 0 0 0 0 0 -7.4761 -5.4458 -8.3896 C 0 0 0 0 0 0 -2.8555 -4.2841 -6.2808 C 0 0 0 0 0 0 -3.6106 -4.3082 -5.2415 N 0 0 0 0 0 0 -3.0321 -4.0494 -4.0448 N 0 0 0 0 0 0 -3.6872 -4.0295 -2.8738 C 0 0 0 0 0 0 -4.8927 -4.2490 -2.7719 O 0 0 0 0 0 0 -2.8676 -3.7232 -1.6203 C 0 0 0 0 0 0 -1.1639 -3.1451 -1.9428 S 0 0 0 0 0 0 -0.6337 -2.8995 -0.2764 C 0 0 0 0 0 0 -1.3413 -3.2155 0.8103 N 0 0 0 0 0 0 -0.5419 -2.8877 1.8966 N 0 0 0 0 0 0 0.5974 -2.3834 1.4019 C 0 0 0 0 0 0 0.5604 -2.3842 0.0547 N 0 0 0 0 0 0 1.5808 -1.9760 -0.8323 C 0 0 0 0 0 0 1.3933 -0.8460 -1.6578 C 0 0 0 0 0 0 2.4180 -0.4336 -2.5315 C 0 0 0 0 0 0 3.6316 -1.1469 -2.5814 C 0 0 0 0 0 0 3.8213 -2.2738 -1.7578 C 0 0 0 0 0 0 2.7979 -2.6892 -0.8841 C 0 0 0 0 0 0 1.6979 -1.9291 2.2536 C 0 0 0 0 0 0 2.0733 -2.7008 3.3748 C 0 0 0 0 0 0 3.1363 -2.2879 4.2021 C 0 0 0 0 0 0 3.8304 -1.0972 3.9144 C 0 0 0 0 0 0 3.4581 -0.3178 2.8024 C 0 0 0 0 0 0 2.3941 -0.7308 1.9765 C 0 0 0 0 0 0 -0.2803 -4.4725 -11.9737 H 0 0 0 0 0 0 -0.6130 -3.4554 -10.5773 H 0 0 0 0 0 0 -0.2803 -5.1931 -10.3687 H 0 0 0 0 0 0 -1.4537 -4.2821 -8.5462 H 0 0 0 0 0 0 -5.4097 -4.8716 -6.9984 H 0 0 0 0 0 0 -5.7449 -5.4669 -11.4036 H 0 0 0 0 0 0 -7.2126 -6.2213 -7.6688 H 0 0 0 0 0 0 -7.5544 -4.4867 -7.8756 H 0 0 0 0 0 0 -8.4622 -5.6874 -8.7862 H 0 0 0 0 0 0 -1.7916 -4.0620 -6.1802 H 0 0 0 0 0 0 -2.0421 -3.8483 -4.0440 H 0 0 0 0 0 0 -2.8338 -4.6262 -1.0099 H 0 0 0 0 0 0 -3.3992 -2.9667 -1.0419 H 0 0 0 0 0 0 0.4653 -0.2929 -1.6236 H 0 0 0 0 0 0 2.2735 0.4312 -3.1632 H 0 0 0 0 0 0 4.4184 -0.8288 -3.2510 H 0 0 0 0 0 0 4.7534 -2.8192 -1.7945 H 0 0 0 0 0 0 2.9526 -3.5522 -0.2520 H 0 0 0 0 0 0 1.5396 -3.6135 3.6010 H 0 0 0 0 0 0 3.4161 -2.8840 5.0589 H 0 0 0 0 0 0 4.6446 -0.7792 4.5500 H 0 0 0 0 0 0 3.9864 0.5993 2.5848 H 0 0 0 0 0 0 2.1122 -0.1194 1.1321 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 41 1 0 0 0 10 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 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 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 17 48 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 30 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 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 30 35 2 0 0 0 30 31 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 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC00863811 > 26.1294 > 0.000120305 > 1 $$$$ ZINC00865555 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 5.0644 3.5581 5.2286 C 0 0 0 0 0 0 5.6925 4.3339 4.2192 O 0 0 0 0 0 0 5.1382 4.3435 2.9555 C 0 0 0 0 0 0 4.0172 3.5642 2.5830 C 0 0 0 0 0 0 3.4949 3.6211 1.2721 C 0 0 0 0 0 0 4.1083 4.4718 0.3225 C 0 0 0 0 0 0 5.2316 5.2585 0.6738 C 0 0 0 0 0 0 5.7382 5.1825 1.9897 C 0 0 0 0 0 0 6.8172 5.9545 2.3342 O 0 0 0 0 0 0 8.0486 5.2577 2.2561 C 0 0 0 0 0 0 5.8823 6.1030 -0.2024 O 0 0 0 0 0 0 5.3595 6.2573 -1.5128 C 0 0 0 0 0 0 2.3114 2.7807 0.9302 C 0 0 0 0 0 0 1.7780 2.0122 1.7335 O 0 0 0 0 0 0 1.8909 2.9560 -0.3485 O 0 0 0 0 0 0 0.8178 2.2509 -0.8362 C 0 0 0 0 0 0 0.8714 0.8480 -0.9968 C 0 0 0 0 0 0 -0.2352 0.1516 -1.5181 C 0 0 0 0 0 0 -1.3984 0.8537 -1.8863 C 0 0 0 0 0 0 -1.4566 2.2577 -1.7436 C 0 0 0 0 0 0 -0.3400 2.9516 -1.2332 C 0 0 0 0 0 0 -2.6701 3.0028 -2.1212 C 0 0 0 0 0 0 -3.8350 2.8286 -1.5972 N 0 0 0 0 0 0 -3.9592 1.9720 -0.5508 N 0 0 0 0 0 0 -5.0734 1.7737 0.1688 C 0 0 0 0 0 0 -6.1526 2.3158 -0.0754 O 0 0 0 0 0 0 -4.9748 0.8460 1.3952 C 0 0 1 0 0 0 -5.5742 -0.0394 1.1791 H 0 0 0 0 0 0 -3.5362 0.4142 1.6859 C 0 0 0 0 0 0 -2.6572 1.2734 2.3832 C 0 0 0 0 0 0 -1.3153 0.9016 2.5905 C 0 0 0 0 0 0 -0.8462 -0.3369 2.1144 C 0 0 0 0 0 0 -1.7208 -1.2068 1.4357 C 0 0 0 0 0 0 -3.0616 -0.8321 1.2203 C 0 0 0 0 0 0 -5.5787 1.5086 2.4843 O 0 0 0 0 0 0 4.0333 3.8746 5.3922 H 0 0 0 0 0 0 5.0837 2.4953 4.9843 H 0 0 0 0 0 0 5.6015 3.6893 6.1679 H 0 0 0 0 0 0 3.5389 2.9112 3.2976 H 0 0 0 0 0 0 3.7121 4.5147 -0.6795 H 0 0 0 0 0 0 8.2272 4.8877 1.2455 H 0 0 0 0 0 0 8.8653 5.9306 2.5165 H 0 0 0 0 0 0 8.0757 4.4143 2.9472 H 0 0 0 0 0 0 5.9655 6.9814 -2.0572 H 0 0 0 0 0 0 5.3912 5.3187 -2.0675 H 0 0 0 0 0 0 4.3359 6.6338 -1.4927 H 0 0 0 0 0 0 1.7588 0.3019 -0.7099 H 0 0 0 0 0 0 -0.1932 -0.9223 -1.6288 H 0 0 0 0 0 0 -2.2462 0.3127 -2.2841 H 0 0 0 0 0 0 -0.3764 4.0261 -1.1224 H 0 0 0 0 0 0 -2.5662 3.7642 -2.8951 H 0 0 0 0 0 0 -3.1087 1.5257 -0.2301 H 0 0 0 0 0 0 -3.0139 2.2253 2.7522 H 0 0 0 0 0 0 -0.6427 1.5661 3.1144 H 0 0 0 0 0 0 0.1855 -0.6158 2.2748 H 0 0 0 0 0 0 -1.3606 -2.1607 1.0782 H 0 0 0 0 0 0 -3.7223 -1.5044 0.6917 H 0 0 0 0 0 0 -6.3361 1.9463 2.1122 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 40 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 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 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 27 35 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC00865555 > 27_R_35_25_29_28 > 49.7626 > 8.74833e-05 > 1 > 27_R_35_25_29_28 $$$$ ZINC00865556 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 3.3625 4.8521 4.4521 C 0 0 0 0 0 0 1.9895 4.5014 4.5370 O 0 0 0 0 0 0 1.1273 4.9781 3.5707 C 0 0 0 0 0 0 1.5170 5.8621 2.5365 C 0 0 0 0 0 0 0.5856 6.3129 1.5755 C 0 0 0 0 0 0 -0.7557 5.8695 1.6553 C 0 0 0 0 0 0 -1.1668 4.9864 2.6826 C 0 0 0 0 0 0 -0.2183 4.5522 3.6344 C 0 0 0 0 0 0 -0.6122 3.6863 4.6214 O 0 0 0 0 0 0 -0.9395 4.3383 5.8361 C 0 0 0 0 0 0 -2.4581 4.5207 2.8240 O 0 0 0 0 0 0 -3.4208 4.8784 1.8444 C 0 0 0 0 0 0 1.0462 7.2441 0.5052 C 0 0 0 0 0 0 2.2039 7.6614 0.4294 O 0 0 0 0 0 0 0.0584 7.5791 -0.3637 O 0 0 0 0 0 0 0.2936 8.4354 -1.4133 C 0 0 0 0 0 0 0.0389 7.9853 -2.7243 C 0 0 0 0 0 0 0.2418 8.8435 -3.8213 C 0 0 0 0 0 0 0.6933 10.1608 -3.6122 C 0 0 0 0 0 0 0.9416 10.6318 -2.3022 C 0 0 0 0 0 0 0.7318 9.7645 -1.2083 C 0 0 0 0 0 0 1.4136 12.0022 -2.0504 C 0 0 0 0 0 0 1.5851 12.8514 -2.9996 N 0 0 0 0 0 0 2.0285 14.0834 -2.6530 N 0 0 0 0 0 0 2.2975 15.0708 -3.5217 C 0 0 0 0 0 0 2.2009 14.9484 -4.7444 O 0 0 0 0 0 0 2.7885 16.4181 -2.9597 C 0 0 1 0 0 0 2.0056 17.1518 -3.1570 H 0 0 0 0 0 0 3.0473 16.3739 -1.4528 C 0 0 0 0 0 0 4.3064 15.9771 -0.9490 C 0 0 0 0 0 0 4.5271 15.9081 0.4402 C 0 0 0 0 0 0 3.4917 16.2382 1.3352 C 0 0 0 0 0 0 2.2367 16.6417 0.8406 C 0 0 0 0 0 0 2.0154 16.7110 -0.5487 C 0 0 0 0 0 0 3.9221 16.8070 -3.7048 O 0 0 0 0 0 0 3.9072 4.3668 5.2619 H 0 0 0 0 0 0 3.5063 5.9281 4.5574 H 0 0 0 0 0 0 3.8030 4.5170 3.5121 H 0 0 0 0 0 0 2.5373 6.2078 2.4628 H 0 0 0 0 0 0 -1.4685 6.2140 0.9230 H 0 0 0 0 0 0 -1.2655 3.6009 6.5693 H 0 0 0 0 0 0 -0.0799 4.8663 6.2508 H 0 0 0 0 0 0 -1.7523 5.0516 5.6926 H 0 0 0 0 0 0 -3.5908 5.9556 1.8276 H 0 0 0 0 0 0 -3.1236 4.5414 0.8504 H 0 0 0 0 0 0 -4.3702 4.3995 2.0837 H 0 0 0 0 0 0 -0.3101 6.9763 -2.8909 H 0 0 0 0 0 0 0.0518 8.4927 -4.8255 H 0 0 0 0 0 0 0.8477 10.8078 -4.4653 H 0 0 0 0 0 0 0.9152 10.1132 -0.2022 H 0 0 0 0 0 0 1.6196 12.2862 -1.0167 H 0 0 0 0 0 0 2.1944 14.2557 -1.6704 H 0 0 0 0 0 0 5.1069 15.7281 -1.6324 H 0 0 0 0 0 0 5.4942 15.6079 0.8177 H 0 0 0 0 0 0 3.6638 16.1907 2.4010 H 0 0 0 0 0 0 1.4455 16.9040 1.5285 H 0 0 0 0 0 0 1.0488 17.0249 -0.9171 H 0 0 0 0 0 0 3.7201 16.5573 -4.5997 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 40 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 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 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 27 35 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC00865556 > 27_R_35_25_29_28 > 46.8074 > 4.54511e-05 > 1 > 27_R_35_25_29_28 $$$$ ZINC00865558 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -2.6425 -1.3197 11.9539 C 0 0 0 0 0 0 -3.5393 -0.3220 12.4181 O 0 0 0 0 0 0 -3.4506 0.9455 11.8797 C 0 0 0 0 0 0 -2.4867 1.3245 10.9152 C 0 0 0 0 0 0 -2.4497 2.6395 10.4015 C 0 0 0 0 0 0 -3.3936 3.5865 10.8642 C 0 0 0 0 0 0 -4.3660 3.2284 11.8287 C 0 0 0 0 0 0 -4.3817 1.9082 12.3297 C 0 0 0 0 0 0 -5.3315 1.5561 13.2532 O 0 0 0 0 0 0 -4.8659 1.6379 14.5889 C 0 0 0 0 0 0 -5.3114 4.1013 12.3272 O 0 0 0 0 0 0 -5.3611 5.4203 11.8058 C 0 0 0 0 0 0 -1.4162 2.9880 9.3840 C 0 0 0 0 0 0 -0.5894 2.1775 8.9604 O 0 0 0 0 0 0 -1.4891 4.2818 8.9797 O 0 0 0 0 0 0 -0.6253 4.7814 8.0340 C 0 0 0 0 0 0 0.1802 5.8881 8.3694 C 0 0 0 0 0 0 1.0559 6.4430 7.4174 C 0 0 0 0 0 0 1.1249 5.8984 6.1207 C 0 0 0 0 0 0 0.3142 4.7959 5.7643 C 0 0 0 0 0 0 -0.5633 4.2487 6.7252 C 0 0 0 0 0 0 0.3625 4.2045 4.4182 C 0 0 0 0 0 0 1.1115 4.6806 3.4888 N 0 0 0 0 0 0 1.0805 4.0530 2.2889 N 0 0 0 0 0 0 1.8284 4.3954 1.2281 C 0 0 0 0 0 0 2.6580 5.3070 1.2444 O 0 0 0 0 0 0 1.6657 3.5799 -0.0683 C 0 0 2 0 0 0 1.2209 4.2441 -0.8107 H 0 0 0 0 0 0 0.7551 2.3634 0.1062 C 0 0 0 0 0 0 -0.6309 2.4771 -0.1428 C 0 0 0 0 0 0 -1.4805 1.3697 0.0468 C 0 0 0 0 0 0 -0.9498 0.1408 0.4833 C 0 0 0 0 0 0 0.4316 0.0179 0.7260 C 0 0 0 0 0 0 1.2814 1.1247 0.5367 C 0 0 0 0 0 0 2.9564 3.2437 -0.5292 O 0 0 0 0 0 0 -2.8581 -2.2598 12.4614 H 0 0 0 0 0 0 -2.7554 -1.4908 10.8825 H 0 0 0 0 0 0 -1.6065 -1.0577 12.1727 H 0 0 0 0 0 0 -1.7602 0.6124 10.5532 H 0 0 0 0 0 0 -3.3661 4.5913 10.4735 H 0 0 0 0 0 0 -4.0334 0.9554 14.7646 H 0 0 0 0 0 0 -4.5442 2.6517 14.8317 H 0 0 0 0 0 0 -5.6704 1.3682 15.2727 H 0 0 0 0 0 0 -5.5505 5.4182 10.7315 H 0 0 0 0 0 0 -6.1770 5.9634 12.2824 H 0 0 0 0 0 0 -4.4389 5.9652 12.0115 H 0 0 0 0 0 0 0.1297 6.3120 9.3620 H 0 0 0 0 0 0 1.6768 7.2874 7.6802 H 0 0 0 0 0 0 1.8049 6.3335 5.4006 H 0 0 0 0 0 0 -1.1902 3.4080 6.4646 H 0 0 0 0 0 0 -0.2655 3.3330 4.2239 H 0 0 0 0 0 0 0.4692 3.2521 2.2017 H 0 0 0 0 0 0 -1.0490 3.4148 -0.4810 H 0 0 0 0 0 0 -2.5396 1.4603 -0.1483 H 0 0 0 0 0 0 -1.6003 -0.7108 0.6232 H 0 0 0 0 0 0 0.8423 -0.9273 1.0515 H 0 0 0 0 0 0 2.3427 1.0236 0.7191 H 0 0 0 0 0 0 3.4831 4.0161 -0.3566 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 40 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 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 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 27 35 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC00865558 > 27_S_35_25_29_28 > 46.7545 > 8.25681e-05 > 1 > 27_S_35_25_29_28 $$$$ ZINC00868996 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.3630 10.0309 2.1812 C 0 0 0 0 0 0 -1.7019 11.3729 1.9110 C 0 0 0 0 0 0 -2.4153 12.5571 2.1848 C 0 0 0 0 0 0 -1.8286 13.8128 1.9436 C 0 0 0 0 0 0 -0.5155 13.9065 1.4308 C 0 0 0 0 0 0 0.1957 12.7162 1.1568 C 0 0 0 0 0 0 -0.3905 11.4471 1.3818 C 0 0 0 0 0 0 0.2980 10.2274 1.1379 N 0 0 0 0 0 0 1.3262 9.9654 0.3131 C 0 0 0 0 0 0 1.8777 10.8034 -0.3948 O 0 0 0 0 0 0 1.8086 8.5152 0.2663 C 0 0 0 0 0 0 0.7866 7.3422 1.2264 S 0 0 0 0 0 0 1.6515 5.8496 0.8532 C 0 0 0 0 0 0 2.7662 5.7649 0.1175 N 0 0 0 0 0 0 3.0897 4.4139 0.0538 N 0 0 0 0 0 0 2.1551 3.7816 0.7687 C 0 0 0 0 0 0 1.2530 4.6383 1.2713 N 0 0 0 0 0 0 0.1165 4.3250 2.0490 C 0 0 0 0 0 0 -0.9326 3.5626 1.4916 C 0 0 0 0 0 0 -2.0604 3.2392 2.2704 C 0 0 0 0 0 0 -2.1437 3.6769 3.6067 C 0 0 0 0 0 0 -1.0974 4.4364 4.1659 C 0 0 0 0 0 0 0.0327 4.7589 3.3896 C 0 0 0 0 0 0 2.0886 2.2979 0.9401 C 0 0 0 0 0 0 1.5145 1.6485 -0.2277 N 0 0 0 0 0 0 1.1155 0.3705 -0.3491 C 0 0 0 0 0 0 1.1039 -0.5168 0.7487 C 0 0 0 0 0 0 0.6749 -1.8482 0.5843 C 0 0 0 0 0 0 0.2494 -2.3141 -0.6838 C 0 0 0 0 0 0 0.2645 -1.4219 -1.7729 C 0 0 0 0 0 0 0.6934 -0.0911 -1.6106 C 0 0 0 0 0 0 -0.1858 -3.5965 -0.9345 O 0 0 0 0 0 0 -0.1948 -4.5238 0.1409 C 0 0 0 0 0 0 0.1037 15.2261 1.1924 N 0 3 0 0 0 0 -0.5760 16.2277 1.3960 O 0 0 0 0 0 0 1.2685 15.2645 0.8102 O 0 5 0 0 0 0 -1.8093 9.4770 2.9399 H 0 0 0 0 0 0 -3.3858 10.1546 2.5381 H 0 0 0 0 0 0 -2.4000 9.4324 1.2701 H 0 0 0 0 0 0 -3.4193 12.5117 2.5820 H 0 0 0 0 0 0 -2.3897 14.7109 2.1596 H 0 0 0 0 0 0 1.2035 12.7978 0.7774 H 0 0 0 0 0 0 -0.0781 9.4040 1.5850 H 0 0 0 0 0 0 2.8354 8.4840 0.6326 H 0 0 0 0 0 0 1.8327 8.1990 -0.7773 H 0 0 0 0 0 0 -0.8728 3.2177 0.4685 H 0 0 0 0 0 0 -2.8608 2.6531 1.8417 H 0 0 0 0 0 0 -3.0101 3.4279 4.2033 H 0 0 0 0 0 0 -1.1612 4.7704 5.1916 H 0 0 0 0 0 0 0.8326 5.3404 3.8258 H 0 0 0 0 0 0 1.5147 2.0590 1.8356 H 0 0 0 0 0 0 3.1001 1.9216 1.0993 H 0 0 0 0 0 0 1.6315 2.1827 -1.0796 H 0 0 0 0 0 0 1.4223 -0.1967 1.7287 H 0 0 0 0 0 0 0.6824 -2.4924 1.4494 H 0 0 0 0 0 0 -0.0570 -1.7650 -2.7452 H 0 0 0 0 0 0 0.6921 0.5670 -2.4670 H 0 0 0 0 0 0 -0.5544 -5.4878 -0.2186 H 0 0 0 0 0 0 0.8071 -4.6758 0.5448 H 0 0 0 0 0 0 -0.8626 -4.2005 0.9405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 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 12 1 0 0 0 11 44 1 0 0 0 11 45 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 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 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 29 32 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC00868996 > 3.2754 > 5.87537e-05 > 1 $$$$ ZINC00868997 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.1494 -4.5537 0.9997 C 0 0 0 0 0 0 -0.5461 -3.7163 -0.0764 O 0 0 0 0 0 0 -0.0904 -2.4168 -0.0912 C 0 0 0 0 0 0 -0.4863 -1.6149 -1.1788 C 0 0 0 0 0 0 -0.0689 -0.2742 -1.2774 C 0 0 0 0 0 0 0.7549 0.2884 -0.2837 C 0 0 0 0 0 0 1.1570 -0.5078 0.8104 C 0 0 0 0 0 0 0.7388 -1.8492 0.9072 C 0 0 0 0 0 0 1.1317 1.5730 -0.4060 N 0 0 0 0 0 0 2.0589 2.3157 0.4331 C 0 0 0 0 0 0 2.0174 3.7808 0.1376 C 0 0 0 0 0 0 2.6167 4.3520 -0.9107 N 0 0 0 0 0 0 2.2984 5.7037 -0.8388 N 0 0 0 0 0 0 1.5176 5.8492 0.2386 C 0 0 0 0 0 0 1.3275 4.6756 0.8614 N 0 0 0 0 0 0 0.5513 4.4263 2.0148 C 0 0 0 0 0 0 -0.6000 3.6140 1.9296 C 0 0 0 0 0 0 -1.3664 3.3533 3.0819 C 0 0 0 0 0 0 -0.9858 3.9037 4.3213 C 0 0 0 0 0 0 0.1633 4.7135 4.4095 C 0 0 0 0 0 0 0.9330 4.9735 3.2589 C 0 0 0 0 0 0 0.7990 7.3681 0.7789 S 0 0 0 0 0 0 1.5763 8.4984 -0.4280 C 0 0 0 0 0 0 1.1934 9.9692 -0.2619 C 0 0 0 0 0 0 1.8490 10.8241 -0.8513 O 0 0 0 0 0 0 0.1444 10.2270 0.5392 N 0 0 0 0 0 0 -0.4560 11.4648 0.8961 C 0 0 0 0 0 0 -1.3533 11.4544 1.9840 C 0 0 0 0 0 0 -2.0017 12.6355 2.3939 C 0 0 0 0 0 0 -1.7670 13.8552 1.7138 C 0 0 0 0 0 0 -0.8779 13.8600 0.6223 C 0 0 0 0 0 0 -0.2281 12.6810 0.2104 C 0 0 0 0 0 0 -2.3563 15.0554 2.0448 O 0 0 0 0 0 0 -3.2510 15.0819 3.1469 C 0 0 0 0 0 0 -0.5829 -5.5443 0.8630 H 0 0 0 0 0 0 0.9345 -4.6706 1.0353 H 0 0 0 0 0 0 -0.5041 -4.1682 1.9564 H 0 0 0 0 0 0 -1.1180 -2.0358 -1.9469 H 0 0 0 0 0 0 -0.3911 0.3131 -2.1246 H 0 0 0 0 0 0 1.7891 -0.1090 1.5885 H 0 0 0 0 0 0 1.0695 -2.4218 1.7594 H 0 0 0 0 0 0 0.9240 2.0388 -1.2804 H 0 0 0 0 0 0 1.8425 2.1494 1.4884 H 0 0 0 0 0 0 3.0727 1.9548 0.2544 H 0 0 0 0 0 0 -0.8950 3.1831 0.9828 H 0 0 0 0 0 0 -2.2460 2.7292 3.0138 H 0 0 0 0 0 0 -1.5754 3.7035 5.2049 H 0 0 0 0 0 0 0.4552 5.1352 5.3606 H 0 0 0 0 0 0 1.8140 5.5949 3.3343 H 0 0 0 0 0 0 2.6610 8.4150 -0.3484 H 0 0 0 0 0 0 1.3064 8.1902 -1.4386 H 0 0 0 0 0 0 -0.2308 9.4018 0.9840 H 0 0 0 0 0 0 -1.5509 10.5380 2.5205 H 0 0 0 0 0 0 -2.6760 12.5786 3.2341 H 0 0 0 0 0 0 -0.6927 14.7821 0.0913 H 0 0 0 0 0 0 0.4352 12.7382 -0.6390 H 0 0 0 0 0 0 -4.1115 14.4334 2.9773 H 0 0 0 0 0 0 -2.7527 14.7887 4.0720 H 0 0 0 0 0 0 -3.6251 16.0966 3.2818 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 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 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 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 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 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 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC00868997 > 2.4272 > 9.82857e-05 > 1 $$$$ ZINC00870504 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.0859 16.1368 2.7089 C 0 0 0 0 0 0 -2.3662 14.7537 3.2860 C 0 0 0 0 0 0 -3.2074 14.6443 4.1767 O 0 0 0 0 0 0 -1.5993 13.5999 2.7337 C 0 0 0 0 0 0 -1.8442 12.3034 3.2378 C 0 0 0 0 0 0 -1.1381 11.1923 2.7377 C 0 0 0 0 0 0 -0.1753 11.3518 1.7199 C 0 0 0 0 0 0 0.0798 12.6503 1.2183 C 0 0 0 0 0 0 -0.6272 13.7614 1.7188 C 0 0 0 0 0 0 0.4991 10.1807 1.2791 N 0 0 0 0 0 0 1.2967 9.9817 0.2146 C 0 0 0 0 0 0 1.5886 10.8436 -0.6102 O 0 0 0 0 0 0 1.8581 8.5703 0.0368 C 0 0 0 0 0 0 1.3049 7.3604 1.2899 S 0 0 0 0 0 0 2.1473 5.9314 0.6871 C 0 0 0 0 0 0 2.9660 5.9045 -0.3715 N 0 0 0 0 0 0 3.3862 4.5857 -0.5068 N 0 0 0 0 0 0 2.8023 3.9140 0.4892 C 0 0 0 0 0 0 2.0291 4.7139 1.2392 N 0 0 0 0 0 0 1.2428 4.3433 2.3522 C 0 0 0 0 0 0 0.1520 3.4654 2.1860 C 0 0 0 0 0 0 -0.6245 3.0812 3.2961 C 0 0 0 0 0 0 -0.3188 3.5734 4.5895 C 0 0 0 0 0 0 0.7740 4.4496 4.7437 C 0 0 0 0 0 0 1.5541 4.8337 3.6366 C 0 0 0 0 0 0 -1.0224 3.2509 5.7283 O 0 0 0 0 0 0 -2.1360 2.3782 5.6042 C 0 0 0 0 0 0 2.9449 2.4423 0.7100 C 0 0 0 0 0 0 2.0587 1.6812 -0.1567 N 0 0 0 0 0 0 1.7437 0.3767 -0.0760 C 0 0 0 0 0 0 2.1850 -0.4350 0.9912 C 0 0 0 0 0 0 1.8292 -1.7967 1.0451 C 0 0 0 0 0 0 1.0243 -2.3694 0.0300 C 0 0 0 0 0 0 0.5892 -1.5520 -1.0307 C 0 0 0 0 0 0 0.9442 -0.1911 -1.0866 C 0 0 0 0 0 0 0.6285 -3.6882 0.0036 O 0 0 0 0 0 0 1.0697 -4.5417 1.0493 C 0 0 0 0 0 0 -2.2948 16.1513 1.6397 H 0 0 0 0 0 0 -2.7194 16.8798 3.1930 H 0 0 0 0 0 0 -1.0449 16.4128 2.8738 H 0 0 0 0 0 0 -2.5809 12.1557 4.0157 H 0 0 0 0 0 0 -1.3498 10.2138 3.1442 H 0 0 0 0 0 0 0.8186 12.8252 0.4508 H 0 0 0 0 0 0 -0.4029 14.7337 1.3065 H 0 0 0 0 0 0 0.3399 9.3431 1.8205 H 0 0 0 0 0 0 2.9468 8.6324 0.0530 H 0 0 0 0 0 0 1.5741 8.2148 -0.9544 H 0 0 0 0 0 0 -0.0898 3.0764 1.2068 H 0 0 0 0 0 0 -1.4486 2.4053 3.1273 H 0 0 0 0 0 0 1.0147 4.8295 5.7260 H 0 0 0 0 0 0 2.3883 5.5056 3.7789 H 0 0 0 0 0 0 -2.9023 2.7995 4.9520 H 0 0 0 0 0 0 -1.8359 1.4001 5.2257 H 0 0 0 0 0 0 -2.5859 2.2274 6.5854 H 0 0 0 0 0 0 2.7528 2.2125 1.7581 H 0 0 0 0 0 0 3.9782 2.1589 0.5052 H 0 0 0 0 0 0 1.8288 2.1637 -1.0164 H 0 0 0 0 0 0 2.8004 -0.0335 1.7812 H 0 0 0 0 0 0 2.1882 -2.3805 1.8780 H 0 0 0 0 0 0 -0.0244 -1.9767 -1.8114 H 0 0 0 0 0 0 0.5930 0.4075 -1.9141 H 0 0 0 0 0 0 2.1582 -4.6082 1.0774 H 0 0 0 0 0 0 0.7020 -4.2058 2.0198 H 0 0 0 0 0 0 0.6829 -5.5466 0.8807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 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 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 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 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 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00870504 > 5.33314 > 4.56297e-05 > 1 $$$$ ZINC00873253 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -17.8828 -2.8904 0.3306 C 0 0 0 0 0 0 -17.1529 -1.8917 1.2330 C 0 0 0 0 0 0 -15.8118 -1.7627 0.7949 O 0 0 0 0 0 0 -14.9784 -0.9304 1.4485 C 0 0 0 0 0 0 -15.3168 -0.2579 2.4242 O 0 0 0 0 0 0 -13.6037 -0.9065 0.8689 C 0 0 0 0 0 0 -12.6198 -0.0787 1.4534 C 0 0 0 0 0 0 -11.3132 -0.0352 0.9297 C 0 0 0 0 0 0 -10.9596 -0.8216 -0.1864 C 0 0 0 0 0 0 -11.9439 -1.6467 -0.7805 C 0 0 0 0 0 0 -13.2507 -1.6893 -0.2557 C 0 0 0 0 0 0 -9.6230 -0.7097 -0.6575 N 0 0 0 0 0 0 -8.9466 -1.4551 -1.5494 C 0 0 0 0 0 0 -9.4076 -2.4278 -2.1403 O 0 0 0 0 0 0 -7.4979 -1.0469 -1.8209 C 0 0 0 0 0 0 -6.9040 0.3773 -0.8410 S 0 0 0 0 0 0 -5.2500 0.4667 -1.4525 C 0 0 0 0 0 0 -4.7302 -0.3296 -2.3892 N 0 0 0 0 0 0 -3.4088 0.0683 -2.5410 N 0 0 0 0 0 0 -3.2126 1.0889 -1.6951 C 0 0 0 0 0 0 -4.3425 1.3505 -1.0097 N 0 0 0 0 0 0 -4.5257 2.3182 0.0024 C 0 0 0 0 0 0 -3.8352 2.1989 1.2261 C 0 0 0 0 0 0 -4.0023 3.1714 2.2308 C 0 0 0 0 0 0 -4.8644 4.2769 2.0227 C 0 0 0 0 0 0 -5.5493 4.3851 0.7960 C 0 0 0 0 0 0 -5.3845 3.4158 -0.2113 C 0 0 0 0 0 0 -5.0857 5.2730 2.9472 O 0 0 0 0 0 0 -4.4229 5.1852 4.2003 C 0 0 0 0 0 0 -1.9265 1.7749 -1.5631 C 0 0 0 0 0 0 -1.8519 3.1843 -1.4920 C 0 0 0 0 0 0 -0.6061 3.8267 -1.3497 C 0 0 0 0 0 0 0.5752 3.0623 -1.2815 C 0 0 0 0 0 0 0.5093 1.6590 -1.3599 C 0 0 0 0 0 0 -0.7367 1.0178 -1.5025 C 0 0 0 0 0 0 1.7865 3.6706 -1.1416 O 0 0 0 0 0 0 -18.9197 -3.0106 0.6445 H 0 0 0 0 0 0 -17.8837 -2.5535 -0.7062 H 0 0 0 0 0 0 -17.4067 -3.8706 0.3657 H 0 0 0 0 0 0 -17.1730 -2.2350 2.2685 H 0 0 0 0 0 0 -17.6489 -0.9205 1.1988 H 0 0 0 0 0 0 -12.8662 0.5301 2.3123 H 0 0 0 0 0 0 -10.5839 0.6080 1.4003 H 0 0 0 0 0 0 -11.7270 -2.2554 -1.6451 H 0 0 0 0 0 0 -13.9765 -2.3321 -0.7327 H 0 0 0 0 0 0 -9.0646 0.0231 -0.2441 H 0 0 0 0 0 0 -7.4030 -0.8174 -2.8829 H 0 0 0 0 0 0 -6.8600 -1.9092 -1.6233 H 0 0 0 0 0 0 -3.1716 1.3635 1.3986 H 0 0 0 0 0 0 -3.4557 3.0464 3.1529 H 0 0 0 0 0 0 -6.2093 5.2240 0.6292 H 0 0 0 0 0 0 -5.9194 3.5197 -1.1444 H 0 0 0 0 0 0 -3.3389 5.2114 4.0808 H 0 0 0 0 0 0 -4.7065 6.0375 4.8176 H 0 0 0 0 0 0 -4.7062 4.2799 4.7389 H 0 0 0 0 0 0 -2.7505 3.7802 -1.5509 H 0 0 0 0 0 0 -0.5702 4.9048 -1.2954 H 0 0 0 0 0 0 1.4159 1.0729 -1.3134 H 0 0 0 0 0 0 -0.7807 -0.0603 -1.5663 H 0 0 0 0 0 0 1.7454 4.6141 -1.1349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 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 16 1 0 0 0 15 47 1 0 0 0 15 48 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 30 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 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 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC00873253 > 12.2238 > 8.0212e-05 > 1 $$$$ ZINC00874425 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 12.5330 3.1219 1.8901 C 0 0 0 0 0 0 11.0130 2.9575 1.8435 C 0 0 0 0 0 0 10.4506 4.1519 1.3204 O 0 0 0 0 0 0 9.0807 4.2316 1.1976 C 0 0 0 0 0 0 8.5554 5.4347 0.6892 C 0 0 0 0 0 0 7.1679 5.6098 0.5277 C 0 0 0 0 0 0 6.2728 4.5734 0.8825 C 0 0 0 0 0 0 6.7961 3.3628 1.3819 C 0 0 0 0 0 0 8.1846 3.1909 1.5427 C 0 0 0 0 0 0 4.8618 4.6587 0.7353 N 0 0 0 0 0 0 4.0755 5.7396 0.5768 C 0 0 0 0 0 0 4.4837 6.8969 0.5271 O 0 0 0 0 0 0 2.5749 5.4827 0.4429 C 0 0 0 0 0 0 1.9947 3.9621 1.2638 S 0 0 0 0 0 0 0.2462 3.9081 0.8300 C 0 0 0 0 0 0 -0.5817 2.7224 1.3202 C 0 0 1 0 0 0 -1.7864 2.4325 0.3983 C 0 0 1 0 0 0 -2.5438 1.9523 1.0202 H 0 0 0 0 0 0 -2.3781 3.7260 -0.1450 C 0 0 0 0 0 0 -1.6246 4.8595 -0.2136 C 0 0 0 0 0 0 -0.2716 4.8575 0.1544 N 0 0 0 0 0 0 -2.1366 6.2111 -0.6922 C 0 0 0 0 0 0 -3.7883 3.7005 -0.5163 C 0 0 0 0 0 0 -4.6886 3.3893 0.2606 O 0 0 0 0 0 0 -3.9667 3.9791 -1.8203 N 0 0 0 0 0 0 -5.1702 4.0713 -2.5696 C 0 0 0 0 0 0 -6.4473 4.2543 -1.9854 C 0 0 0 0 0 0 -7.5925 4.3570 -2.7988 C 0 0 0 0 0 0 -7.4746 4.2856 -4.1994 C 0 0 0 0 0 0 -6.2076 4.1147 -4.7874 C 0 0 0 0 0 0 -5.0612 4.0119 -3.9758 C 0 0 0 0 0 0 -1.4583 1.4905 -0.7186 C 0 0 0 0 0 0 -1.8688 0.2256 -1.0345 C 0 0 0 0 0 0 -1.1845 -0.1303 -2.2293 C 0 0 0 0 0 0 -0.4070 0.9443 -2.5543 C 0 0 0 0 0 0 -0.5657 1.9427 -1.6440 O 0 0 0 0 0 0 0.2367 1.5295 1.6035 C 0 0 0 0 0 0 0.8777 0.5918 1.8321 N 0 0 0 0 0 0 12.8143 3.9625 2.5248 H 0 0 0 0 0 0 13.0115 2.2264 2.2865 H 0 0 0 0 0 0 12.9356 3.3054 0.8937 H 0 0 0 0 0 0 10.6339 2.7660 2.8486 H 0 0 0 0 0 0 10.7555 2.1065 1.2111 H 0 0 0 0 0 0 9.2278 6.2350 0.4174 H 0 0 0 0 0 0 6.8188 6.5476 0.1230 H 0 0 0 0 0 0 6.1366 2.5515 1.6538 H 0 0 0 0 0 0 8.5368 2.2489 1.9333 H 0 0 0 0 0 0 4.3599 3.7882 0.8225 H 0 0 0 0 0 0 2.3321 5.4345 -0.6189 H 0 0 0 0 0 0 2.0332 6.3354 0.8543 H 0 0 0 0 0 0 -0.9802 3.0267 2.2878 H 0 0 0 0 0 0 -1.4450 7.0103 -0.4216 H 0 0 0 0 0 0 -2.2455 6.2229 -1.7767 H 0 0 0 0 0 0 -3.1007 6.4521 -0.2421 H 0 0 0 0 0 0 -3.1138 4.1002 -2.3435 H 0 0 0 0 0 0 -6.5743 4.3257 -0.9155 H 0 0 0 0 0 0 -8.5630 4.4931 -2.3442 H 0 0 0 0 0 0 -8.3550 4.3643 -4.8212 H 0 0 0 0 0 0 -6.1149 4.0622 -5.8625 H 0 0 0 0 0 0 -4.0980 3.8799 -4.4468 H 0 0 0 0 0 0 -2.5731 -0.3729 -0.4739 H 0 0 0 0 0 0 -1.2496 -1.0581 -2.7796 H 0 0 0 0 0 0 0.2853 1.1543 -3.3573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 32 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 37 38 3 0 0 0 M END > ZINC00874425 > 17_S_32_19_16_18 > 7.04164 > 6.46356e-05 > 1 > 16_S_15_37_17_51 > 17_S_32_19_16_18 $$$$ ZINC00877699 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.6553 -4.5278 0.4970 C 0 0 0 0 0 0 0.4881 -3.6109 -0.5743 O 0 0 0 0 0 0 0.8858 -2.3064 -0.3817 C 0 0 0 0 0 0 0.7215 -1.4233 -1.4661 C 0 0 0 0 0 0 1.0996 -0.0716 -1.3605 C 0 0 0 0 0 0 1.6504 0.4206 -0.1617 C 0 0 0 0 0 0 1.8191 -0.4573 0.9308 C 0 0 0 0 0 0 1.4405 -1.8096 0.8232 C 0 0 0 0 0 0 1.9966 1.7177 -0.0929 N 0 0 0 0 0 0 2.6760 2.4045 0.9943 C 0 0 0 0 0 0 2.6493 3.8881 0.8111 C 0 0 0 0 0 0 3.4521 4.5559 -0.0221 N 0 0 0 0 0 0 3.0756 5.8908 0.0776 N 0 0 0 0 0 0 2.0623 5.9312 0.9513 C 0 0 0 0 0 0 1.7788 4.7065 1.4216 N 0 0 0 0 0 0 0.7678 4.3475 2.3402 C 0 0 0 0 0 0 -0.3033 3.5263 1.9265 C 0 0 0 0 0 0 -1.3045 3.1566 2.8452 C 0 0 0 0 0 0 -1.2392 3.6067 4.1783 C 0 0 0 0 0 0 -0.1708 4.4251 4.5942 C 0 0 0 0 0 0 0.8332 4.7940 3.6778 C 0 0 0 0 0 0 1.1837 7.3862 1.4274 S 0 0 0 0 0 0 2.0689 8.6078 0.3956 C 0 0 0 0 0 0 1.5650 10.0458 0.5273 C 0 0 0 0 0 0 2.1221 10.9296 -0.1180 O 0 0 0 0 0 0 0.5197 10.2416 1.3507 N 0 0 0 0 0 0 -0.1806 11.4319 1.6879 C 0 0 0 0 0 0 0.2615 12.7348 1.3563 C 0 0 0 0 0 0 -0.4905 13.8627 1.7400 C 0 0 0 0 0 0 -1.6960 13.7148 2.4660 C 0 0 0 0 0 0 -2.1292 12.4128 2.8008 C 0 0 0 0 0 0 -1.3784 11.2846 2.4177 C 0 0 0 0 0 0 -2.5154 14.8890 2.8861 C 0 0 0 0 0 0 -3.5662 14.7919 3.5228 O 0 0 0 0 0 0 -1.9896 16.0652 2.4994 O 0 0 0 0 0 0 -2.6635 17.2669 2.8285 C 0 0 0 0 0 0 1.7051 -4.6279 0.7761 H 0 0 0 0 0 0 0.0748 -4.2297 1.3711 H 0 0 0 0 0 0 0.3020 -5.5112 0.1870 H 0 0 0 0 0 0 0.3001 -1.7897 -2.3904 H 0 0 0 0 0 0 0.9594 0.5789 -2.2112 H 0 0 0 0 0 0 2.2393 -0.1137 1.8632 H 0 0 0 0 0 0 1.5871 -2.4456 1.6820 H 0 0 0 0 0 0 1.9769 2.2522 -0.9524 H 0 0 0 0 0 0 2.2276 2.1464 1.9537 H 0 0 0 0 0 0 3.7164 2.0785 1.0302 H 0 0 0 0 0 0 -0.3570 3.1722 0.9063 H 0 0 0 0 0 0 -2.1222 2.5264 2.5260 H 0 0 0 0 0 0 -2.0091 3.3234 4.8822 H 0 0 0 0 0 0 -0.1212 4.7701 5.6170 H 0 0 0 0 0 0 1.6504 5.4214 4.0042 H 0 0 0 0 0 0 3.1288 8.5935 0.6522 H 0 0 0 0 0 0 1.9909 8.3163 -0.6524 H 0 0 0 0 0 0 0.1752 9.3883 1.7666 H 0 0 0 0 0 0 1.1782 12.9012 0.8114 H 0 0 0 0 0 0 -0.1244 14.8421 1.4681 H 0 0 0 0 0 0 -3.0463 12.2743 3.3564 H 0 0 0 0 0 0 -1.7376 10.3024 2.6889 H 0 0 0 0 0 0 -3.6628 17.2840 2.3916 H 0 0 0 0 0 0 -2.7544 17.3777 3.9098 H 0 0 0 0 0 0 -2.1082 18.1220 2.4434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 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 1 0 0 0 10 45 1 0 0 0 10 46 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 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC00877699 > 2.7014 > 9.49453e-05 > 1 $$$$ ZINC00877701 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.3254 -4.3150 0.3783 C 0 0 0 0 0 0 -0.2066 -3.4507 -0.7421 O 0 0 0 0 0 0 0.2658 -2.1743 -0.5313 C 0 0 0 0 0 0 0.3882 -1.3450 -1.6627 C 0 0 0 0 0 0 0.8620 -0.0250 -1.5429 C 0 0 0 0 0 0 1.2221 0.4890 -0.2824 C 0 0 0 0 0 0 1.1030 -0.3349 0.8576 C 0 0 0 0 0 0 0.6291 -1.6556 0.7358 C 0 0 0 0 0 0 1.6667 1.7551 -0.2023 N 0 0 0 0 0 0 2.1897 2.4462 0.9656 C 0 0 0 0 0 0 2.3377 3.9133 0.7180 C 0 0 0 0 0 0 3.3420 4.4595 0.0269 N 0 0 0 0 0 0 3.0822 5.8253 -0.0030 N 0 0 0 0 0 0 1.9320 6.0037 0.6583 C 0 0 0 0 0 0 1.4497 4.8374 1.1154 N 0 0 0 0 0 0 0.2547 4.6213 1.8370 C 0 0 0 0 0 0 -0.7888 3.8620 1.2648 C 0 0 0 0 0 0 -1.9751 3.6343 1.9888 C 0 0 0 0 0 0 -2.1230 4.1654 3.2850 C 0 0 0 0 0 0 -1.0832 4.9228 3.8588 C 0 0 0 0 0 0 0.1054 5.1492 3.1377 C 0 0 0 0 0 0 1.1223 7.5528 0.8975 S 0 0 0 0 0 0 2.3190 8.6411 0.0475 C 0 0 0 0 0 0 1.9475 10.1248 0.0437 C 0 0 0 0 0 0 2.7546 10.9369 -0.4012 O 0 0 0 0 0 0 0.7382 10.4401 0.5350 N 0 0 0 0 0 0 0.0839 11.6909 0.6822 C 0 0 0 0 0 0 0.6244 12.9291 0.2593 C 0 0 0 0 0 0 -0.1023 14.1191 0.4469 C 0 0 0 0 0 0 -1.3695 14.0813 1.0548 C 0 0 0 0 0 0 -1.9128 12.8530 1.4759 C 0 0 0 0 0 0 -1.1907 11.6472 1.2926 C 0 0 0 0 0 0 -1.6569 10.4051 1.6781 O 0 0 0 0 0 0 -2.9370 10.3257 2.2869 C 0 0 0 0 0 0 -1.0288 -3.9209 1.1129 H 0 0 0 0 0 0 -0.7027 -5.2826 0.0475 H 0 0 0 0 0 0 0.6407 -4.4840 0.8558 H 0 0 0 0 0 0 0.1150 -1.7285 -2.6345 H 0 0 0 0 0 0 0.9432 0.5845 -2.4308 H 0 0 0 0 0 0 1.3715 0.0267 1.8380 H 0 0 0 0 0 0 0.5541 -2.2506 1.6323 H 0 0 0 0 0 0 1.8562 2.2397 -1.0707 H 0 0 0 0 0 0 1.5460 2.2843 1.8302 H 0 0 0 0 0 0 3.1693 2.0368 1.2161 H 0 0 0 0 0 0 -0.6806 3.4471 0.2722 H 0 0 0 0 0 0 -2.7711 3.0512 1.5483 H 0 0 0 0 0 0 -3.0345 3.9913 3.8391 H 0 0 0 0 0 0 -1.1970 5.3309 4.8528 H 0 0 0 0 0 0 0.8987 5.7317 3.5843 H 0 0 0 0 0 0 3.2965 8.5354 0.5195 H 0 0 0 0 0 0 2.4279 8.3164 -0.9878 H 0 0 0 0 0 0 0.2015 9.6525 0.8747 H 0 0 0 0 0 0 1.5926 12.9952 -0.2122 H 0 0 0 0 0 0 0.3164 15.0606 0.1220 H 0 0 0 0 0 0 -1.9261 14.9962 1.1979 H 0 0 0 0 0 0 -2.8877 12.8643 1.9376 H 0 0 0 0 0 0 -2.9712 10.8919 3.2187 H 0 0 0 0 0 0 -3.7203 10.6823 1.6167 H 0 0 0 0 0 0 -3.1570 9.2853 2.5259 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 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 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 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 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 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 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC00877701 > -1.5536 > 8.04461e-05 > 1 $$$$ ZINC00877796 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.3983 4.5726 0.9034 C 0 0 0 0 0 0 0.0240 4.7426 0.6040 O 0 0 0 0 0 0 -0.4524 4.2910 -0.5710 C 0 0 0 0 0 0 0.2491 3.7363 -1.4182 O 0 0 0 0 0 0 -1.9149 4.5350 -0.7409 C 0 0 0 0 0 0 -2.6861 5.1903 0.2485 C 0 0 0 0 0 0 -4.0649 5.4028 0.0557 C 0 0 0 0 0 0 -4.7017 4.9615 -1.1220 C 0 0 0 0 0 0 -3.9344 4.3136 -2.1171 C 0 0 0 0 0 0 -2.5553 4.1017 -1.9236 C 0 0 0 0 0 0 -6.0866 5.2397 -1.2557 N 0 0 0 0 0 0 -7.0140 4.6224 -2.0068 C 0 0 0 0 0 0 -6.7837 3.7068 -2.7934 O 0 0 0 0 0 0 -8.4405 5.1369 -1.8457 C 0 0 0 0 0 0 -8.8857 5.4316 -0.1048 S 0 0 0 0 0 0 -9.8302 6.8897 -0.3532 C 0 0 0 0 0 0 -10.8660 6.9646 -1.1909 N 0 0 0 0 0 0 -11.3191 8.2615 -1.0999 N 0 0 0 0 0 0 -10.5229 8.8507 -0.2076 C 0 0 0 0 0 0 -9.5626 8.0431 0.2874 N 0 0 0 0 0 0 -8.4900 8.3360 1.2275 C 0 0 0 0 0 0 -7.2636 8.9149 0.5062 C 0 0 1 0 0 0 -7.5195 9.8744 0.0542 H 0 0 0 0 0 0 -6.0227 9.0856 1.3773 C 0 0 0 0 0 0 -4.8805 9.0610 0.3684 C 0 0 0 0 0 0 -5.5365 8.5819 -0.9300 C 0 0 0 0 0 0 -6.7884 8.0488 -0.5135 O 0 0 0 0 0 0 -10.6451 10.2948 0.1595 C 0 0 0 0 0 0 -9.7919 11.1390 -0.6621 N 0 0 0 0 0 0 -9.5109 12.4421 -0.4953 C 0 0 0 0 0 0 -9.9859 13.1712 0.6182 C 0 0 0 0 0 0 -9.6632 14.5349 0.7604 C 0 0 0 0 0 0 -8.8666 15.1762 -0.2055 C 0 0 0 0 0 0 -8.3928 14.4548 -1.3162 C 0 0 0 0 0 0 -8.7143 13.0913 -1.4609 C 0 0 0 0 0 0 -8.5558 16.4853 -0.0657 F 0 0 0 0 0 0 2.0221 5.0825 0.1681 H 0 0 0 0 0 0 1.6194 4.9890 1.8859 H 0 0 0 0 0 0 1.6657 3.5151 0.9128 H 0 0 0 0 0 0 -2.2306 5.5348 1.1655 H 0 0 0 0 0 0 -4.6339 5.9037 0.8255 H 0 0 0 0 0 0 -4.3824 3.9770 -3.0405 H 0 0 0 0 0 0 -1.9879 3.6008 -2.6958 H 0 0 0 0 0 0 -6.4585 5.9625 -0.6522 H 0 0 0 0 0 0 -8.5220 6.0618 -2.4177 H 0 0 0 0 0 0 -9.1475 4.4306 -2.2816 H 0 0 0 0 0 0 -8.8514 9.0307 1.9846 H 0 0 0 0 0 0 -8.2250 7.4216 1.7582 H 0 0 0 0 0 0 -6.0498 10.0030 1.9664 H 0 0 0 0 0 0 -5.9221 8.2449 2.0651 H 0 0 0 0 0 0 -4.0930 8.3796 0.6917 H 0 0 0 0 0 0 -4.4332 10.0465 0.2337 H 0 0 0 0 0 0 -4.9331 7.8468 -1.4623 H 0 0 0 0 0 0 -5.7105 9.4214 -1.6054 H 0 0 0 0 0 0 -11.6841 10.5996 0.0250 H 0 0 0 0 0 0 -10.4133 10.4225 1.2163 H 0 0 0 0 0 0 -9.5552 10.7203 -1.5532 H 0 0 0 0 0 0 -10.6021 12.7057 1.3720 H 0 0 0 0 0 0 -10.0266 15.0941 1.6095 H 0 0 0 0 0 0 -7.7830 14.9516 -2.0559 H 0 0 0 0 0 0 -8.3410 12.5534 -2.3202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 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 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 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 28 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 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00877796 > 22_R_27_21_24_23 > -16.6766 > 7.04155e-05 > 1 > 22_R_27_21_24_23 $$$$ ZINC00879345 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 -2.1343 -8.7348 -6.8513 C 0 0 0 0 0 0 -1.0296 -8.6932 -5.7940 C 0 0 0 0 0 0 -1.0044 -7.3919 -5.2262 O 0 0 0 0 0 0 -0.0822 -7.1244 -4.2383 C 0 0 0 0 0 0 0.8604 -8.0654 -3.7489 C 0 0 0 0 0 0 1.7695 -7.7069 -2.7334 C 0 0 0 0 0 0 1.7417 -6.4041 -2.2012 C 0 0 0 0 0 0 0.8133 -5.4639 -2.6804 C 0 0 0 0 0 0 -0.0952 -5.8236 -3.6938 C 0 0 0 0 0 0 0.8452 -4.1310 -2.0781 C 0 0 0 0 0 0 1.7088 -3.8050 -1.0904 C 0 0 0 0 0 0 2.6847 -4.7962 -0.6018 C 0 0 0 0 0 0 3.5082 -4.5785 0.2831 O 0 0 0 0 0 0 2.6404 -6.0121 -1.1801 N 0 0 0 0 0 0 3.3082 -6.6874 -0.8465 H 0 0 0 0 0 0 1.7373 -2.3958 -0.5030 C 0 0 0 0 0 0 1.2319 -2.3388 0.8841 N 0 0 0 0 0 0 2.2949 -1.9997 1.8683 C 0 0 0 0 0 0 1.9068 -1.2920 3.1650 C 0 0 0 0 0 0 1.1884 -0.0798 3.1496 C 0 0 0 0 0 0 0.8432 0.5139 4.3742 C 0 0 0 0 0 0 1.2391 -0.1184 5.5643 C 0 0 0 0 0 0 1.9382 -1.2691 5.5868 N 0 0 0 0 0 0 2.2829 -1.8272 4.4128 C 0 0 0 0 0 0 -0.1094 -2.4218 1.1669 C 0 0 0 0 0 0 -1.3602 -2.0376 0.1212 S 0 0 0 0 0 0 -0.2964 -3.0023 2.3774 N 0 0 0 0 0 0 -1.5834 -3.2297 3.0282 C 0 0 0 0 0 0 -1.3778 -3.6530 4.4885 C 0 0 0 0 0 0 -2.6966 -3.8668 5.2044 C 0 0 0 0 0 0 -3.2411 -2.8453 6.0043 C 0 0 0 0 0 0 -4.4666 -3.0449 6.6648 C 0 0 0 0 0 0 -5.1670 -4.2701 6.5332 C 0 0 0 0 0 0 -4.6239 -5.2982 5.7277 C 0 0 0 0 0 0 -3.3870 -5.0873 5.0673 C 0 0 0 0 0 0 -5.3488 -6.4686 5.6336 O 0 0 0 0 0 0 -4.8528 -7.5088 4.8056 C 0 0 0 0 0 0 -6.3720 -4.5304 7.1532 O 0 0 0 0 0 0 -6.9499 -3.5179 7.9624 C 0 0 0 0 0 0 -1.9501 -8.0011 -7.6362 H 0 0 0 0 0 0 -2.1930 -9.7183 -7.3175 H 0 0 0 0 0 0 -3.1057 -8.5143 -6.4084 H 0 0 0 0 0 0 -0.0696 -8.9255 -6.2576 H 0 0 0 0 0 0 -1.2300 -9.4409 -5.0250 H 0 0 0 0 0 0 0.9061 -9.0712 -4.1368 H 0 0 0 0 0 0 2.4799 -8.4359 -2.3723 H 0 0 0 0 0 0 -0.8112 -5.1024 -4.0602 H 0 0 0 0 0 0 0.1399 -3.4007 -2.4476 H 0 0 0 0 0 0 2.7688 -2.0467 -0.5578 H 0 0 0 0 0 0 1.1791 -1.7128 -1.1442 H 0 0 0 0 0 0 2.8169 -2.9232 2.1217 H 0 0 0 0 0 0 3.0425 -1.3632 1.3938 H 0 0 0 0 0 0 0.8942 0.3786 2.2162 H 0 0 0 0 0 0 0.2849 1.4379 4.4035 H 0 0 0 0 0 0 0.9858 0.3093 6.5231 H 0 0 0 0 0 0 2.8447 -2.7479 4.4720 H 0 0 0 0 0 0 0.5398 -3.1856 2.9096 H 0 0 0 0 0 0 -2.1793 -2.3158 2.9963 H 0 0 0 0 0 0 -2.1376 -3.9958 2.4836 H 0 0 0 0 0 0 -0.7966 -4.5749 4.5389 H 0 0 0 0 0 0 -0.7996 -2.8962 5.0222 H 0 0 0 0 0 0 -2.7230 -1.9035 6.1155 H 0 0 0 0 0 0 -4.8501 -2.2381 7.2691 H 0 0 0 0 0 0 -2.9492 -5.8528 4.4463 H 0 0 0 0 0 0 -3.8862 -7.8716 5.1575 H 0 0 0 0 0 0 -5.5477 -8.3480 4.8297 H 0 0 0 0 0 0 -4.7639 -7.1846 3.7679 H 0 0 0 0 0 0 -7.8926 -3.8809 8.3715 H 0 0 0 0 0 0 -6.3034 -3.2616 8.8026 H 0 0 0 0 0 0 -7.1667 -2.6196 7.3829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 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 47 1 0 0 0 10 11 2 0 0 0 10 48 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 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC00879345 > -8.04875 > 7.70078e-05 > 1 $$$$ ZINC00881429 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -6.6061 2.4171 -7.2234 C 0 0 0 0 0 0 -7.7762 2.2931 -6.2461 C 0 0 0 0 0 0 -7.2476 2.1535 -4.9345 O 0 0 0 0 0 0 -8.1297 2.0273 -3.8776 C 0 0 0 0 0 0 -9.5382 2.0237 -4.0179 C 0 0 0 0 0 0 -10.3759 1.8904 -2.8855 C 0 0 0 0 0 0 -9.8108 1.7630 -1.5997 C 0 0 0 0 0 0 -8.4023 1.7666 -1.4593 C 0 0 0 0 0 0 -7.5640 1.8958 -2.5920 C 0 0 0 0 0 0 -6.1431 1.9107 -2.5478 N 0 0 0 0 0 0 -5.2946 1.7800 -1.5157 C 0 0 0 0 0 0 -5.6334 1.6074 -0.3470 O 0 0 0 0 0 0 -3.8094 1.8509 -1.8718 C 0 0 0 0 0 0 -2.9163 2.1700 -0.6590 C 0 0 0 0 0 0 -1.5201 2.2388 -1.0388 N 0 0 0 0 0 0 -0.5827 1.2253 -1.0737 C 0 0 0 0 0 0 -0.5655 -0.1497 -0.7786 C 0 0 0 0 0 0 0.6370 -0.8632 -0.9526 C 0 0 0 0 0 0 1.7931 -0.1973 -1.4153 C 0 0 0 0 0 0 1.7562 1.1838 -1.7077 C 0 0 0 0 0 0 0.5594 1.9142 -1.5392 C 0 0 0 0 0 0 0.2547 3.2477 -1.7523 N 0 0 0 0 0 0 -0.9952 3.4282 -1.4479 N 0 0 0 0 0 0 -10.6936 1.6435 -0.5430 O 0 0 0 0 0 0 -10.1672 1.4959 0.7683 C 0 0 0 0 0 0 -11.3400 1.3726 1.7423 C 0 0 0 0 0 0 -11.7955 1.8762 -2.9319 N 0 0 0 0 0 0 -12.6462 1.9816 -3.9639 C 0 0 0 0 0 0 -12.3164 2.0572 -5.1465 O 0 0 0 0 0 0 -14.0967 1.9484 -3.5570 C 0 0 0 0 0 0 -14.5185 2.7450 -2.4647 C 0 0 0 0 0 0 -15.8643 2.7563 -2.0540 C 0 0 0 0 0 0 -16.8106 1.9732 -2.7364 C 0 0 0 0 0 0 -16.4103 1.1835 -3.8291 C 0 0 0 0 0 0 -15.0621 1.1628 -4.2492 C 0 0 0 0 0 0 -14.6935 0.2798 -5.4329 C 0 0 0 0 0 0 -5.9914 3.2864 -6.9893 H 0 0 0 0 0 0 -5.9690 1.5334 -7.1849 H 0 0 0 0 0 0 -6.9647 2.5268 -8.2470 H 0 0 0 0 0 0 -8.3823 1.4244 -6.5088 H 0 0 0 0 0 0 -8.4046 3.1828 -6.3127 H 0 0 0 0 0 0 -9.9751 2.1239 -4.9962 H 0 0 0 0 0 0 -7.9671 1.6721 -0.4799 H 0 0 0 0 0 0 -5.7262 2.0341 -3.4595 H 0 0 0 0 0 0 -3.6618 2.6095 -2.6416 H 0 0 0 0 0 0 -3.5150 0.8950 -2.3062 H 0 0 0 0 0 0 -3.0240 1.4060 0.1122 H 0 0 0 0 0 0 -3.2075 3.1179 -0.2032 H 0 0 0 0 0 0 -1.4558 -0.6481 -0.4242 H 0 0 0 0 0 0 0.6748 -1.9203 -0.7308 H 0 0 0 0 0 0 2.7136 -0.7470 -1.5470 H 0 0 0 0 0 0 2.6422 1.6893 -2.0620 H 0 0 0 0 0 0 -9.5424 0.6034 0.8317 H 0 0 0 0 0 0 -9.5582 2.3611 1.0357 H 0 0 0 0 0 0 -11.9734 2.2591 1.7060 H 0 0 0 0 0 0 -11.9582 0.5073 1.5019 H 0 0 0 0 0 0 -10.9849 1.2563 2.7663 H 0 0 0 0 0 0 -12.2322 1.7699 -2.0282 H 0 0 0 0 0 0 -13.8102 3.3699 -1.9391 H 0 0 0 0 0 0 -16.1721 3.3713 -1.2207 H 0 0 0 0 0 0 -17.8456 1.9819 -2.4264 H 0 0 0 0 0 0 -17.1507 0.5905 -4.3467 H 0 0 0 0 0 0 -13.8390 -0.3547 -5.1961 H 0 0 0 0 0 0 -15.5187 -0.3728 -5.7186 H 0 0 0 0 0 0 -14.4388 0.8931 -6.2980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 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 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 14 48 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC00881429 > -3.33399 > 7.06028e-05 > 1 $$$$ ZINC00881713 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.8490 5.7625 -0.2297 C 0 0 0 0 0 0 2.8968 4.8157 -0.0696 O 0 0 0 0 0 0 2.5600 3.5152 0.2560 C 0 0 0 0 0 0 1.2299 3.0646 0.4333 C 0 0 0 0 0 0 0.9618 1.7162 0.7671 C 0 0 0 0 0 0 2.0254 0.8030 0.9241 C 0 0 0 0 0 0 3.3557 1.2535 0.7464 C 0 0 0 0 0 0 3.6242 2.6027 0.4148 C 0 0 0 0 0 0 4.9253 3.1411 0.2178 N 0 0 0 0 0 0 6.1362 2.5680 0.2993 C 0 0 0 0 0 0 6.3379 1.3876 0.5797 O 0 0 0 0 0 0 7.3156 3.4954 0.0138 C 0 0 0 0 0 0 8.6831 2.7949 0.1548 C 0 0 0 0 0 0 9.8636 3.7307 -0.0925 C 0 0 0 0 0 0 9.6679 4.9007 -0.4141 O 0 0 0 0 0 0 11.0785 3.1830 0.0752 N 0 0 0 0 0 0 12.3644 3.7781 -0.0709 C 0 0 0 0 0 0 12.6040 5.0314 -0.6811 C 0 0 0 0 0 0 13.9287 5.5010 -0.7716 C 0 0 0 0 0 0 14.2015 6.7487 -1.3715 C 0 0 0 0 0 0 15.5284 7.2104 -1.4580 C 0 0 0 0 0 0 16.5781 6.4256 -0.9462 C 0 0 0 0 0 0 16.2968 5.1809 -0.3497 C 0 0 0 0 0 0 14.9777 4.6992 -0.2519 C 0 0 0 0 0 0 14.7464 3.5023 0.3227 N 0 0 0 0 0 0 13.4789 3.0621 0.4066 C 0 0 0 0 0 0 1.6880 -0.4981 1.2468 O 0 0 0 0 0 0 2.7353 -1.4434 1.4163 C 0 0 0 0 0 0 -0.3390 1.1789 0.9630 N 0 0 0 0 0 0 -1.5526 1.7515 0.8948 C 0 0 0 0 0 0 -1.7484 2.9472 0.6850 O 0 0 0 0 0 0 -2.7103 0.8646 1.1510 C 0 0 0 0 0 0 -4.0166 1.1837 1.4202 C 0 0 0 0 0 0 -4.8529 0.0407 1.5954 C 0 0 0 0 0 0 -4.1752 -1.1420 1.4495 C 0 0 0 0 0 0 -2.4906 -0.8737 1.0877 S 0 0 0 0 0 0 1.1768 5.4811 -1.0416 H 0 0 0 0 0 0 1.2746 5.8823 0.6901 H 0 0 0 0 0 0 2.2759 6.7339 -0.4788 H 0 0 0 0 0 0 0.4142 3.7557 0.3118 H 0 0 0 0 0 0 4.1701 0.5606 0.8645 H 0 0 0 0 0 0 4.9131 4.1228 -0.0199 H 0 0 0 0 0 0 7.2073 3.8950 -0.9956 H 0 0 0 0 0 0 7.2626 4.3433 0.6984 H 0 0 0 0 0 0 8.7791 2.3736 1.1565 H 0 0 0 0 0 0 8.7459 1.9634 -0.5485 H 0 0 0 0 0 0 11.0722 2.2220 0.3824 H 0 0 0 0 0 0 11.8070 5.6352 -1.0853 H 0 0 0 0 0 0 13.3970 7.3538 -1.7640 H 0 0 0 0 0 0 15.7413 8.1671 -1.9165 H 0 0 0 0 0 0 17.5983 6.7768 -1.0106 H 0 0 0 0 0 0 17.0985 4.5757 0.0437 H 0 0 0 0 0 0 13.3533 2.0973 0.8765 H 0 0 0 0 0 0 2.3073 -2.4136 1.6683 H 0 0 0 0 0 0 3.3136 -1.5675 0.4996 H 0 0 0 0 0 0 3.4036 -1.1577 2.2298 H 0 0 0 0 0 0 -0.3362 0.1928 1.1795 H 0 0 0 0 0 0 -4.3871 2.1963 1.4943 H 0 0 0 0 0 0 -5.9075 0.1284 1.8160 H 0 0 0 0 0 0 -4.5589 -2.1498 1.5260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 27 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 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 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 24 1 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 25 26 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 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 M END > ZINC00881713 > -40.9403 > 9.75757e-05 > 1 $$$$ ZINC00881717 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.1013 5.5060 -1.1252 C 0 0 0 0 0 0 3.0635 4.4745 -0.9513 O 0 0 0 0 0 0 2.6183 3.2199 -0.5793 C 0 0 0 0 0 0 1.2563 2.8939 -0.3735 C 0 0 0 0 0 0 0.8755 1.5853 0.0059 C 0 0 0 0 0 0 1.8568 0.5865 0.1778 C 0 0 0 0 0 0 3.2188 0.9121 -0.0292 C 0 0 0 0 0 0 3.6005 2.2228 -0.4018 C 0 0 0 0 0 0 4.9410 2.6369 -0.6318 N 0 0 0 0 0 0 6.1014 1.9790 -0.4850 C 0 0 0 0 0 0 6.2062 0.8158 -0.0988 O 0 0 0 0 0 0 7.3534 2.7816 -0.8332 C 0 0 0 0 0 0 8.6593 1.9886 -0.6179 C 0 0 0 0 0 0 9.9131 2.8297 -0.8462 C 0 0 0 0 0 0 9.8197 3.9579 -1.3266 O 0 0 0 0 0 0 11.0702 2.2535 -0.4765 N 0 0 0 0 0 0 12.3973 2.7774 -0.5542 C 0 0 0 0 0 0 12.7717 3.6713 -1.5848 C 0 0 0 0 0 0 14.0899 4.1478 -1.6777 C 0 0 0 0 0 0 15.0540 3.7253 -0.7471 C 0 0 0 0 0 0 14.7244 2.8311 0.2864 C 0 0 0 0 0 0 13.3840 2.3542 0.3800 C 0 0 0 0 0 0 13.0788 1.4643 1.4366 C 0 0 0 0 0 0 14.0939 1.0812 2.3302 C 0 0 0 0 0 0 15.3830 1.6032 2.1444 C 0 0 0 0 0 0 15.6902 2.4545 1.1506 N 0 0 0 0 0 0 1.4106 -0.6701 0.5425 O 0 0 0 0 0 0 2.3739 -1.6961 0.7389 C 0 0 0 0 0 0 -0.4646 1.1710 0.2328 N 0 0 0 0 0 0 -1.6228 1.8496 0.1724 C 0 0 0 0 0 0 -1.7137 3.0539 -0.0585 O 0 0 0 0 0 0 -2.8508 1.0761 0.4658 C 0 0 0 0 0 0 -4.1180 1.5172 0.7495 C 0 0 0 0 0 0 -5.0507 0.4580 0.9618 C 0 0 0 0 0 0 -4.4850 -0.7837 0.8294 C 0 0 0 0 0 0 -2.7899 -0.6758 0.4348 S 0 0 0 0 0 0 2.6087 6.4281 -1.4084 H 0 0 0 0 0 0 1.3941 5.2629 -1.9196 H 0 0 0 0 0 0 1.5544 5.7024 -0.2018 H 0 0 0 0 0 0 0.5028 3.6499 -0.5090 H 0 0 0 0 0 0 3.9706 0.1527 0.0953 H 0 0 0 0 0 0 5.0095 3.5971 -0.9381 H 0 0 0 0 0 0 7.2847 3.1048 -1.8729 H 0 0 0 0 0 0 7.3635 3.6844 -0.2205 H 0 0 0 0 0 0 8.6875 1.5963 0.3997 H 0 0 0 0 0 0 8.6867 1.1310 -1.2914 H 0 0 0 0 0 0 10.9754 1.3498 -0.0433 H 0 0 0 0 0 0 12.0534 4.0030 -2.3227 H 0 0 0 0 0 0 14.3605 4.8346 -2.4668 H 0 0 0 0 0 0 16.0685 4.0868 -0.8152 H 0 0 0 0 0 0 12.0828 1.0775 1.5815 H 0 0 0 0 0 0 13.8936 0.4043 3.1489 H 0 0 0 0 0 0 16.1884 1.3331 2.8121 H 0 0 0 0 0 0 1.8662 -2.6157 1.0297 H 0 0 0 0 0 0 2.9293 -1.9030 -0.1770 H 0 0 0 0 0 0 3.0732 -1.4404 1.5362 H 0 0 0 0 0 0 -0.5465 0.1938 0.4724 H 0 0 0 0 0 0 -4.3944 2.5603 0.8087 H 0 0 0 0 0 0 -6.0889 0.6450 1.1977 H 0 0 0 0 0 0 -4.9567 -1.7509 0.9328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 27 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 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 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 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 50 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 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 27 28 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 M END > ZINC00881717 > -24.255 > 7.08539e-05 > 1 $$$$ ZINC00881719 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 11.6094 0.2832 0.2076 C 0 0 0 0 0 0 10.6031 1.2576 0.4486 O 0 0 0 0 0 0 10.9963 2.5650 0.6653 C 0 0 0 0 0 0 12.3451 2.9945 0.6651 C 0 0 0 0 0 0 12.6714 4.3521 0.8931 C 0 0 0 0 0 0 11.6481 5.2946 1.1263 C 0 0 0 0 0 0 10.2992 4.8651 1.1265 C 0 0 0 0 0 0 9.9724 3.5072 0.8984 C 0 0 0 0 0 0 8.6487 2.9885 0.8800 N 0 0 0 0 0 0 7.4660 3.5882 1.0869 C 0 0 0 0 0 0 7.3186 4.7813 1.3471 O 0 0 0 0 0 0 6.2462 2.6752 0.9810 C 0 0 0 0 0 0 4.9172 3.4075 1.2607 C 0 0 0 0 0 0 3.7007 2.4861 1.2004 C 0 0 0 0 0 0 3.8404 1.3033 0.8944 O 0 0 0 0 0 0 2.5273 3.0652 1.5093 N 0 0 0 0 0 0 1.2208 2.5069 1.5545 C 0 0 0 0 0 0 0.2213 3.2606 2.2037 C 0 0 0 0 0 0 -1.0995 2.7808 2.2765 C 0 0 0 0 0 0 -1.4600 1.5474 1.7045 C 0 0 0 0 0 0 -0.4551 0.7953 1.0442 C 0 0 0 0 0 0 0.8703 1.2690 0.9653 C 0 0 0 0 0 0 -0.8027 -0.4397 0.4640 C 0 0 0 0 0 0 -2.1349 -0.8775 0.5632 C 0 0 0 0 0 0 -3.0610 -0.0638 1.2372 C 0 0 0 0 0 0 -2.7347 1.1183 1.7932 N 0 0 0 0 0 0 12.0417 6.6018 1.3437 O 0 0 0 0 0 0 11.0365 7.5767 1.5849 C 0 0 0 0 0 0 13.9947 4.8697 0.9111 N 0 0 0 0 0 0 15.1825 4.2688 0.7285 C 0 0 0 0 0 0 15.3264 3.0822 0.4399 O 0 0 0 0 0 0 16.3779 5.1364 0.8329 C 0 0 0 0 0 0 17.6706 4.8988 0.4413 C 0 0 0 0 0 0 18.5555 5.9815 0.7267 C 0 0 0 0 0 0 17.9280 7.0335 1.3423 C 0 0 0 0 0 0 16.2321 6.7115 1.5889 S 0 0 0 0 0 0 12.2878 0.1910 1.0571 H 0 0 0 0 0 0 11.1407 -0.6888 0.0550 H 0 0 0 0 0 0 12.1839 0.5155 -0.6903 H 0 0 0 0 0 0 13.1301 2.2799 0.4902 H 0 0 0 0 0 0 9.5151 5.5806 1.3013 H 0 0 0 0 0 0 8.6167 1.9983 0.6830 H 0 0 0 0 0 0 6.3692 1.8510 1.6852 H 0 0 0 0 0 0 6.2244 2.2385 -0.0185 H 0 0 0 0 0 0 4.7798 4.2119 0.5369 H 0 0 0 0 0 0 4.9529 3.8695 2.2484 H 0 0 0 0 0 0 2.5960 4.0318 1.7850 H 0 0 0 0 0 0 0.4555 4.2121 2.6582 H 0 0 0 0 0 0 -1.8609 3.3570 2.7778 H 0 0 0 0 0 0 1.6019 0.6705 0.4447 H 0 0 0 0 0 0 -0.0637 -1.0405 -0.0457 H 0 0 0 0 0 0 -2.4449 -1.8193 0.1333 H 0 0 0 0 0 0 -4.0929 -0.3696 1.3326 H 0 0 0 0 0 0 11.5064 8.5482 1.7378 H 0 0 0 0 0 0 10.3583 7.6698 0.7354 H 0 0 0 0 0 0 10.4619 7.3446 2.4828 H 0 0 0 0 0 0 14.0347 5.8593 1.1066 H 0 0 0 0 0 0 17.9980 3.9863 -0.0363 H 0 0 0 0 0 0 19.6062 5.9466 0.4755 H 0 0 0 0 0 0 18.3546 7.9712 1.6701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 27 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 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 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 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 26 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 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 27 28 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 M END > ZINC00881719 > -47.6523 > 0.000125644 > 1 $$$$ ZINC00881729 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -9.6041 11.4113 -2.0877 C 0 0 0 0 0 0 -8.3204 11.0187 -1.6208 O 0 0 0 0 0 0 -7.4034 12.0075 -1.3174 C 0 0 0 0 0 0 -7.6651 13.3929 -1.4431 C 0 0 0 0 0 0 -6.6763 14.3485 -1.1104 C 0 0 0 0 0 0 -5.4126 13.9250 -0.6482 C 0 0 0 0 0 0 -5.1510 12.5395 -0.5221 C 0 0 0 0 0 0 -6.1390 11.5834 -0.8571 C 0 0 0 0 0 0 -5.9641 10.1758 -0.7598 N 0 0 0 0 0 0 -4.8902 9.4445 -0.4236 C 0 0 0 0 0 0 -3.7924 9.9072 -0.1177 O 0 0 0 0 0 0 -5.1014 7.9320 -0.4413 C 0 0 0 0 0 0 -3.8239 7.1388 -0.0959 C 0 0 0 0 0 0 -4.0082 5.6276 -0.2148 C 0 0 0 0 0 0 -5.1247 5.1578 -0.4266 O 0 0 0 0 0 0 -2.8874 4.8991 -0.0860 N 0 0 0 0 0 0 -2.7209 3.4862 -0.1615 C 0 0 0 0 0 0 -3.7580 2.5957 0.2088 C 0 0 0 0 0 0 -3.5607 1.2042 0.1644 C 0 0 0 0 0 0 -2.3208 0.6811 -0.2396 C 0 0 0 0 0 0 -1.2722 1.5498 -0.5999 C 0 0 0 0 0 0 -1.4633 2.9577 -0.5630 C 0 0 0 0 0 0 -0.3862 3.7989 -0.9392 C 0 0 0 0 0 0 0.8498 3.2519 -1.3348 C 0 0 0 0 0 0 1.0281 1.8573 -1.3627 C 0 0 0 0 0 0 -0.0320 1.0081 -0.9971 C 0 0 0 0 0 0 -4.4963 14.9141 -0.3431 O 0 0 0 0 0 0 -3.2102 14.5222 0.1167 C 0 0 0 0 0 0 -6.8519 15.7553 -1.2064 N 0 0 0 0 0 0 -7.9035 16.4908 -1.6044 C 0 0 0 0 0 0 -8.9958 16.0277 -1.9277 O 0 0 0 0 0 0 -7.7192 17.9599 -1.5865 C 0 0 0 0 0 0 -8.6524 18.9617 -1.6658 C 0 0 0 0 0 0 -8.0819 20.2694 -1.6320 C 0 0 0 0 0 0 -6.7145 20.2511 -1.5352 C 0 0 0 0 0 0 -6.0981 18.6206 -1.4884 S 0 0 0 0 0 0 -9.5357 11.9704 -3.0220 H 0 0 0 0 0 0 -10.2048 10.5225 -2.2804 H 0 0 0 0 0 0 -10.1332 12.0108 -1.3455 H 0 0 0 0 0 0 -8.6268 13.7219 -1.7958 H 0 0 0 0 0 0 -4.1906 12.2115 -0.1652 H 0 0 0 0 0 0 -6.7960 9.6576 -1.0046 H 0 0 0 0 0 0 -5.4573 7.6459 -1.4323 H 0 0 0 0 0 0 -5.8942 7.6814 0.2650 H 0 0 0 0 0 0 -3.5071 7.3724 0.9214 H 0 0 0 0 0 0 -3.0127 7.4411 -0.7599 H 0 0 0 0 0 0 -2.0360 5.4267 0.0111 H 0 0 0 0 0 0 -4.7174 2.9634 0.5414 H 0 0 0 0 0 0 -4.3634 0.5385 0.4461 H 0 0 0 0 0 0 -2.1790 -0.3896 -0.2684 H 0 0 0 0 0 0 -0.4857 4.8728 -0.9423 H 0 0 0 0 0 0 1.6624 3.9040 -1.6212 H 0 0 0 0 0 0 1.9761 1.4380 -1.6676 H 0 0 0 0 0 0 0.1117 -0.0623 -1.0241 H 0 0 0 0 0 0 -2.6092 15.4115 0.3061 H 0 0 0 0 0 0 -3.2734 13.9631 1.0513 H 0 0 0 0 0 0 -2.6848 13.9231 -0.6285 H 0 0 0 0 0 0 -6.0323 16.2800 -0.9379 H 0 0 0 0 0 0 -9.7164 18.7897 -1.7465 H 0 0 0 0 0 0 -8.6885 21.1626 -1.6825 H 0 0 0 0 0 0 -6.0330 21.0892 -1.4942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 27 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 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 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 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 50 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 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 M END > ZINC00881729 > -12.0619 > 0.000137776 > 1 $$$$ ZINC00882544 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.0022 -6.1452 0.5331 C 0 0 0 0 0 0 0.5878 -4.7408 0.6719 C 0 0 0 0 0 0 -0.1565 -3.8599 -0.1568 O 0 0 0 0 0 0 0.2091 -2.5323 -0.1956 C 0 0 0 0 0 0 -0.5394 -1.6906 -1.0406 C 0 0 0 0 0 0 -0.2393 -0.3194 -1.1445 C 0 0 0 0 0 0 0.8197 0.2346 -0.3999 C 0 0 0 0 0 0 1.5761 -0.6015 0.4495 C 0 0 0 0 0 0 1.2746 -1.9734 0.5517 C 0 0 0 0 0 0 1.0750 1.5493 -0.5175 N 0 0 0 0 0 0 2.1691 2.3042 0.0731 C 0 0 0 0 0 0 1.9411 3.7782 -0.0297 C 0 0 0 0 0 0 2.1768 4.5012 -1.1279 N 0 0 0 0 0 0 1.7957 5.8013 -0.8142 N 0 0 0 0 0 0 1.3425 5.7668 0.4448 C 0 0 0 0 0 0 1.4212 4.5277 0.9543 N 0 0 0 0 0 0 1.0217 4.0944 2.2377 C 0 0 0 0 0 0 -0.0491 3.1873 2.3758 C 0 0 0 0 0 0 -0.4386 2.7392 3.6526 C 0 0 0 0 0 0 0.2394 3.1958 4.8103 C 0 0 0 0 0 0 1.3080 4.1020 4.6603 C 0 0 0 0 0 0 1.7019 4.5502 3.3852 C 0 0 0 0 0 0 -0.0728 2.8099 6.0947 O 0 0 0 0 0 0 -1.1628 1.9188 6.2810 C 0 0 0 0 0 0 0.7023 7.1493 1.3358 S 0 0 0 0 0 0 0.8656 8.4270 0.0406 C 0 0 0 0 0 0 0.3835 9.8199 0.4476 C 0 0 0 0 0 0 0.5103 10.7476 -0.3490 O 0 0 0 0 0 0 -0.1579 9.9368 1.6700 N 0 0 0 0 0 0 -0.6827 11.0756 2.3129 C 0 0 0 0 0 0 -0.7599 12.3935 1.7828 C 0 0 0 0 0 0 -1.3415 13.1007 2.7959 C 0 0 0 0 0 0 -1.5973 12.2845 3.8531 O 0 0 0 0 0 0 -1.1720 10.9897 3.5344 N 0 0 0 0 0 0 -1.7281 14.5303 2.9486 C 0 0 0 0 0 0 0.5386 -6.8598 1.1535 H 0 0 0 0 0 0 -1.0488 -6.1600 0.8376 H 0 0 0 0 0 0 0.0508 -6.4894 -0.5000 H 0 0 0 0 0 0 1.6366 -4.7523 0.3710 H 0 0 0 0 0 0 0.5328 -4.4214 1.7138 H 0 0 0 0 0 0 -1.3539 -2.1047 -1.6162 H 0 0 0 0 0 0 -0.8340 0.2979 -1.8015 H 0 0 0 0 0 0 2.3956 -0.2112 1.0327 H 0 0 0 0 0 0 1.8783 -2.5756 1.2124 H 0 0 0 0 0 0 0.5858 2.0562 -1.2444 H 0 0 0 0 0 0 2.3083 2.0307 1.1191 H 0 0 0 0 0 0 3.0962 2.0592 -0.4469 H 0 0 0 0 0 0 -0.5719 2.8246 1.5019 H 0 0 0 0 0 0 -1.2604 2.0426 3.7152 H 0 0 0 0 0 0 1.8302 4.4561 5.5372 H 0 0 0 0 0 0 2.5249 5.2445 3.2946 H 0 0 0 0 0 0 -1.2892 1.7230 7.3458 H 0 0 0 0 0 0 -2.0958 2.3470 5.9120 H 0 0 0 0 0 0 -0.9840 0.9617 5.7892 H 0 0 0 0 0 0 1.9118 8.5020 -0.2586 H 0 0 0 0 0 0 0.3039 8.1176 -0.8416 H 0 0 0 0 0 0 -0.1913 9.0855 2.2108 H 0 0 0 0 0 0 -0.4407 12.7585 0.8179 H 0 0 0 0 0 0 -1.4828 15.0991 2.0520 H 0 0 0 0 0 0 -2.7994 14.6214 3.1267 H 0 0 0 0 0 0 -1.2049 14.9815 3.7915 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 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 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 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 24 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 34 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00882544 > -25.7141 > 8.78712e-05 > 1 $$$$ ZINC00887834 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 9.4946 -6.9005 -2.0634 C 0 0 0 0 0 0 11.0045 -7.0003 -2.2078 C 0 0 0 0 0 0 11.5942 -8.2681 -2.3868 C 0 0 0 0 0 0 12.9879 -8.3976 -2.5234 C 0 0 0 0 0 0 13.8151 -7.2515 -2.4947 C 0 0 0 0 0 0 13.2232 -5.9849 -2.3075 C 0 0 0 0 0 0 11.8218 -5.8453 -2.1564 C 0 0 0 0 0 0 11.1803 -4.5870 -1.9841 N 0 0 0 0 0 0 11.6789 -3.3911 -1.6257 C 0 0 0 0 0 0 12.8633 -3.1721 -1.3834 O 0 0 0 0 0 0 10.6736 -2.2442 -1.5129 C 0 0 0 0 0 0 8.9302 -2.7301 -1.7696 S 0 0 0 0 0 0 8.1651 -1.1615 -1.5130 C 0 0 0 0 0 0 8.8081 -0.0089 -1.2928 N 0 0 0 0 0 0 7.8241 0.9636 -1.1452 N 0 0 0 0 0 0 6.6556 0.3280 -1.2879 C 0 0 0 0 0 0 6.8369 -0.9812 -1.5226 N 0 0 0 0 0 0 5.8421 -1.9569 -1.7395 C 0 0 0 0 0 0 5.1115 -2.4772 -0.6507 C 0 0 0 0 0 0 4.1125 -3.4448 -0.8716 C 0 0 0 0 0 0 3.8455 -3.8965 -2.1789 C 0 0 0 0 0 0 4.5767 -3.3800 -3.2667 C 0 0 0 0 0 0 5.5743 -2.4098 -3.0486 C 0 0 0 0 0 0 5.3110 0.9812 -1.2116 C 0 0 0 0 0 0 4.6907 0.5190 -0.0187 O 0 0 0 0 0 0 3.3925 0.9033 0.2297 C 0 0 0 0 0 0 2.7693 0.3405 1.3616 C 0 0 0 0 0 0 1.4415 0.6716 1.6934 C 0 0 0 0 0 0 0.7213 1.5762 0.8915 C 0 0 0 0 0 0 1.3326 2.1482 -0.2397 C 0 0 0 0 0 0 2.6611 1.8164 -0.5714 C 0 0 0 0 0 0 15.2326 -7.2923 -2.6121 N 0 0 0 0 0 0 16.0257 -8.2767 -3.0683 C 0 0 0 0 0 0 15.6328 -9.3575 -3.4990 O 0 0 0 0 0 0 17.5196 -7.9837 -3.0499 C 0 0 0 0 0 0 9.0710 -6.3075 -2.8745 H 0 0 0 0 0 0 9.0264 -7.8849 -2.0905 H 0 0 0 0 0 0 9.2310 -6.4334 -1.1138 H 0 0 0 0 0 0 10.9817 -9.1573 -2.4181 H 0 0 0 0 0 0 13.3985 -9.3888 -2.6448 H 0 0 0 0 0 0 13.8644 -5.1177 -2.2948 H 0 0 0 0 0 0 10.1763 -4.5863 -2.0900 H 0 0 0 0 0 0 10.9455 -1.4789 -2.2407 H 0 0 0 0 0 0 10.7785 -1.7957 -0.5243 H 0 0 0 0 0 0 5.3095 -2.1297 0.3536 H 0 0 0 0 0 0 3.5498 -3.8387 -0.0375 H 0 0 0 0 0 0 3.0784 -4.6393 -2.3471 H 0 0 0 0 0 0 4.3715 -3.7280 -4.2689 H 0 0 0 0 0 0 6.1326 -2.0178 -3.8868 H 0 0 0 0 0 0 4.7314 0.7105 -2.0954 H 0 0 0 0 0 0 5.4356 2.0650 -1.1907 H 0 0 0 0 0 0 3.3177 -0.3533 1.9818 H 0 0 0 0 0 0 0.9773 0.2322 2.5644 H 0 0 0 0 0 0 -0.2974 1.8327 1.1454 H 0 0 0 0 0 0 0.7816 2.8457 -0.8539 H 0 0 0 0 0 0 3.0938 2.2814 -1.4437 H 0 0 0 0 0 0 15.7077 -6.4433 -2.3505 H 0 0 0 0 0 0 17.8552 -7.7639 -2.0365 H 0 0 0 0 0 0 18.0795 -8.8462 -3.4129 H 0 0 0 0 0 0 17.7512 -7.1342 -3.6922 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 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 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 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 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 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 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00887834 > 7.50933 > 7.67124e-05 > 1 $$$$ ZINC00887873 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.8263 3.4969 -7.5944 C 0 0 0 0 0 0 -1.1103 3.6348 -6.3763 O 0 0 0 0 0 0 -1.5707 2.9591 -5.2672 C 0 0 0 0 0 0 -2.7168 2.1295 -5.2611 C 0 0 0 0 0 0 -3.1165 1.4736 -4.0819 C 0 0 0 0 0 0 -2.3804 1.6329 -2.8832 C 0 0 0 0 0 0 -1.2372 2.4617 -2.8833 C 0 0 0 0 0 0 -0.8398 3.1167 -4.0738 C 0 0 0 0 0 0 -0.5547 2.5661 -1.6421 N 0 0 0 0 0 0 0.5174 3.2880 -1.2782 C 0 0 0 0 0 0 1.1401 4.0388 -2.0241 O 0 0 0 0 0 0 0.9755 3.1437 0.1739 C 0 0 0 0 0 0 -0.1312 2.1465 1.2321 S 0 0 0 0 0 0 0.7657 2.2475 2.7469 C 0 0 0 0 0 0 1.9181 2.9034 2.9289 N 0 0 0 0 0 0 2.2659 2.7177 4.2633 N 0 0 0 0 0 0 1.2973 1.9623 4.7924 C 0 0 0 0 0 0 0.3581 1.6621 3.8819 N 0 0 0 0 0 0 -0.8117 0.9001 4.0807 C 0 0 0 0 0 0 -2.0569 1.5470 4.2276 C 0 0 0 0 0 0 -3.2241 0.7865 4.4354 C 0 0 0 0 0 0 -3.1484 -0.6189 4.4982 C 0 0 0 0 0 0 -1.9056 -1.2655 4.3507 C 0 0 0 0 0 0 -0.7376 -0.5074 4.1400 C 0 0 0 0 0 0 1.2465 1.5130 6.2191 C 0 0 0 0 0 0 1.4690 0.1082 6.2224 O 0 0 0 0 0 0 1.3720 -0.5641 7.4191 C 0 0 0 0 0 0 1.1661 0.0620 8.6742 C 0 0 0 0 0 0 1.0757 -0.7115 9.8488 C 0 0 0 0 0 0 1.1908 -2.1148 9.7865 C 0 0 0 0 0 0 1.3990 -2.7417 8.5421 C 0 0 0 0 0 0 1.4894 -1.9675 7.3689 C 0 0 0 0 0 0 1.0954 -2.9113 10.9999 C 0 0 0 0 0 0 1.0189 -3.5444 11.9648 N 0 0 0 0 0 0 -2.7107 1.0210 -1.6896 O 0 0 0 0 0 0 -3.8553 0.1815 -1.6567 C 0 0 0 0 0 0 -1.8399 2.4603 -7.9336 H 0 0 0 0 0 0 -2.8501 3.8609 -7.4984 H 0 0 0 0 0 0 -1.3374 4.0898 -8.3673 H 0 0 0 0 0 0 -3.3083 1.9782 -6.1506 H 0 0 0 0 0 0 -3.9959 0.8508 -4.1260 H 0 0 0 0 0 0 0.0314 3.7522 -4.1031 H 0 0 0 0 0 0 -0.9611 2.0113 -0.9000 H 0 0 0 0 0 0 1.9703 2.6970 0.1726 H 0 0 0 0 0 0 1.0749 4.1422 0.6009 H 0 0 0 0 0 0 -2.1212 2.6247 4.1774 H 0 0 0 0 0 0 -4.1783 1.2814 4.5455 H 0 0 0 0 0 0 -4.0446 -1.2017 4.6583 H 0 0 0 0 0 0 -1.8474 -2.3433 4.3988 H 0 0 0 0 0 0 0.2147 -1.0070 4.0304 H 0 0 0 0 0 0 2.0193 2.0307 6.7894 H 0 0 0 0 0 0 0.2713 1.7652 6.6385 H 0 0 0 0 0 0 1.0774 1.1337 8.7674 H 0 0 0 0 0 0 0.9189 -0.2235 10.8008 H 0 0 0 0 0 0 1.4911 -3.8172 8.4833 H 0 0 0 0 0 0 1.6503 -2.4546 6.4180 H 0 0 0 0 0 0 -4.7628 0.7347 -1.9021 H 0 0 0 0 0 0 -3.7499 -0.6635 -2.3384 H 0 0 0 0 0 0 -3.9768 -0.2204 -0.6508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 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 13 1 0 0 0 12 44 1 0 0 0 12 45 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 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 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 3 0 0 0 35 36 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC00887873 > 17.4653 > 9.74218e-05 > 1 $$$$ ZINC00888853 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -12.9235 -0.4371 0.7540 C 0 0 0 0 0 0 -11.4575 -0.8166 0.7204 C 0 0 0 0 0 0 -10.5340 -0.0160 0.0215 C 0 0 0 0 0 0 -9.1730 -0.3722 -0.0120 C 0 0 0 0 0 0 -8.7197 -1.5338 0.6524 C 0 0 0 0 0 0 -9.6484 -2.3401 1.3533 C 0 0 0 0 0 0 -11.0116 -1.9773 1.3824 C 0 0 0 0 0 0 -9.2022 -3.5988 2.0789 C 0 0 0 0 0 0 -7.4213 -1.8885 0.6324 N 0 0 0 0 0 0 -6.3460 -1.2975 -0.1490 C 0 0 0 0 0 0 -5.0067 -1.8039 0.2754 C 0 0 0 0 0 0 -4.3772 -2.8161 -0.3233 N 0 0 0 0 0 0 -3.1972 -2.9685 0.3706 N 0 0 0 0 0 0 -3.2254 -2.0404 1.3298 C 0 0 0 0 0 0 -4.3499 -1.3041 1.3399 N 0 0 0 0 0 0 -4.7383 -0.2330 2.2413 C 0 0 0 0 0 0 -4.2107 1.0935 1.8049 C 0 0 0 0 0 0 -3.5822 2.1173 2.4574 C 0 0 0 0 0 0 -3.3305 3.1198 1.4804 C 0 0 0 0 0 0 -3.8198 2.6310 0.3027 C 0 0 0 0 0 0 -4.3606 1.3968 0.4847 O 0 0 0 0 0 0 -1.9205 -1.8005 2.4892 S 0 0 0 0 0 0 -0.5707 -1.6291 1.2872 C 0 0 0 0 0 0 -0.6433 -0.3578 0.4662 C 0 0 0 0 0 0 -0.1595 0.7440 1.1725 N 0 0 0 0 0 0 0.1586 0.6348 2.1200 H 0 0 0 0 0 0 -0.1160 1.9765 0.6497 C 0 0 0 0 0 0 0.3155 2.9414 1.2781 O 0 0 0 0 0 0 -0.6418 2.0992 -0.7526 C 0 0 0 0 0 0 -0.6717 3.3400 -1.4231 C 0 0 0 0 0 0 -1.1957 3.4197 -2.7281 C 0 0 0 0 0 0 -1.6886 2.2613 -3.3603 C 0 0 0 0 0 0 -1.6567 1.0212 -2.6925 C 0 0 0 0 0 0 -1.1331 0.9294 -1.3873 C 0 0 0 0 0 0 -1.1143 -0.3190 -0.7423 N 0 0 0 0 0 0 -13.4571 -0.9269 -0.0607 H 0 0 0 0 0 0 -13.3816 -0.7392 1.6962 H 0 0 0 0 0 0 -13.0508 0.6408 0.6495 H 0 0 0 0 0 0 -10.8633 0.8744 -0.4938 H 0 0 0 0 0 0 -8.4915 0.2623 -0.5570 H 0 0 0 0 0 0 -11.7217 -2.5932 1.9148 H 0 0 0 0 0 0 -8.4490 -3.3576 2.8293 H 0 0 0 0 0 0 -10.0360 -4.0847 2.5855 H 0 0 0 0 0 0 -8.7769 -4.3124 1.3727 H 0 0 0 0 0 0 -7.2032 -2.8046 0.9974 H 0 0 0 0 0 0 -6.3574 -0.2109 -0.0632 H 0 0 0 0 0 0 -6.4926 -1.5349 -1.2037 H 0 0 0 0 0 0 -5.8256 -0.1973 2.3104 H 0 0 0 0 0 0 -4.3801 -0.4698 3.2432 H 0 0 0 0 0 0 -3.3323 2.1433 3.5081 H 0 0 0 0 0 0 -2.8389 4.0728 1.6162 H 0 0 0 0 0 0 -3.8475 3.0038 -0.7120 H 0 0 0 0 0 0 -0.5570 -2.4926 0.6205 H 0 0 0 0 0 0 0.3742 -1.6585 1.8298 H 0 0 0 0 0 0 -0.2969 4.2279 -0.9336 H 0 0 0 0 0 0 -1.2192 4.3691 -3.2437 H 0 0 0 0 0 0 -2.0904 2.3214 -4.3612 H 0 0 0 0 0 0 -2.0367 0.1365 -3.1838 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 39 1 0 0 0 4 5 1 0 0 0 4 40 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 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 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 22 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 35 2 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 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 M END > ZINC00888853 > -50.6913 > 8.25668e-05 > 1 $$$$ ZINC00890200 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.6896 -17.0897 2.8666 C 0 0 0 0 0 0 1.4636 -15.8276 3.2307 C 0 0 0 0 0 0 2.3405 -15.8992 4.0903 O 0 0 0 0 0 0 1.1127 -14.5651 2.5183 C 0 0 0 0 0 0 1.8205 -13.3812 2.8225 C 0 0 0 0 0 0 1.5152 -12.1725 2.1676 C 0 0 0 0 0 0 0.4995 -12.1218 1.1907 C 0 0 0 0 0 0 -0.2192 -13.3032 0.8902 C 0 0 0 0 0 0 0.0871 -14.5121 1.5455 C 0 0 0 0 0 0 0.2454 -10.8610 0.5857 N 0 0 0 0 0 0 -0.4687 -10.5513 -0.5111 C 0 0 0 0 0 0 -1.0542 -11.3685 -1.2165 O 0 0 0 0 0 0 -0.5365 -9.0701 -0.8848 C 0 0 0 0 0 0 0.6183 -7.9936 0.0373 S 0 0 0 0 0 0 0.1946 -6.4380 -0.6823 C 0 0 0 0 0 0 -0.7581 -6.2724 -1.6022 N 0 0 0 0 0 0 -0.7734 -4.9268 -1.8840 N 0 0 0 0 0 0 0.1747 -4.3928 -1.1141 C 0 0 0 0 0 0 0.8136 -5.2912 -0.3341 N 0 0 0 0 0 0 1.8911 -5.0842 0.6264 C 0 0 0 0 0 0 1.3928 -4.5968 1.9814 C 0 0 0 0 0 0 2.0995 -3.5774 2.6552 C 0 0 0 0 0 0 1.6525 -3.1070 3.9050 C 0 0 0 0 0 0 0.4950 -3.6534 4.4903 C 0 0 0 0 0 0 -0.2116 -4.6744 3.8272 C 0 0 0 0 0 0 0.2369 -5.1479 2.5792 C 0 0 0 0 0 0 0.4932 -2.9292 -1.1139 C 0 0 0 0 0 0 0.2295 -2.2764 0.1595 N 0 0 0 0 0 0 0.3935 -0.9806 0.4716 C 0 0 0 0 0 0 0.1240 -0.5641 1.7912 C 0 0 0 0 0 0 0.2918 0.7850 2.1582 C 0 0 0 0 0 0 0.7283 1.7243 1.2064 C 0 0 0 0 0 0 0.9963 1.3153 -0.1127 C 0 0 0 0 0 0 0.8300 -0.0338 -0.4819 C 0 0 0 0 0 0 0.8911 3.0201 1.5597 F 0 0 0 0 0 0 0.8179 -17.3218 1.8098 H 0 0 0 0 0 0 1.0546 -17.9342 3.4507 H 0 0 0 0 0 0 -0.3711 -16.9585 3.0778 H 0 0 0 0 0 0 2.6068 -13.3969 3.5649 H 0 0 0 0 0 0 2.0760 -11.2850 2.4229 H 0 0 0 0 0 0 -1.0171 -13.3095 0.1630 H 0 0 0 0 0 0 -0.4840 -15.3904 1.2842 H 0 0 0 0 0 0 0.7028 -10.0645 1.0047 H 0 0 0 0 0 0 -1.5590 -8.7281 -0.7207 H 0 0 0 0 0 0 -0.3369 -8.9772 -1.9531 H 0 0 0 0 0 0 2.4493 -6.0104 0.7617 H 0 0 0 0 0 0 2.5932 -4.3647 0.2042 H 0 0 0 0 0 0 2.9856 -3.1434 2.2142 H 0 0 0 0 0 0 2.1975 -2.3246 4.4136 H 0 0 0 0 0 0 0.1519 -3.2932 5.4497 H 0 0 0 0 0 0 -1.0974 -5.0983 4.2788 H 0 0 0 0 0 0 -0.3171 -5.9360 2.0903 H 0 0 0 0 0 0 -0.1014 -2.4475 -1.8919 H 0 0 0 0 0 0 1.5405 -2.7975 -1.3872 H 0 0 0 0 0 0 -0.0527 -2.9001 0.9073 H 0 0 0 0 0 0 -0.2118 -1.2737 2.5337 H 0 0 0 0 0 0 0.0857 1.1028 3.1691 H 0 0 0 0 0 0 1.3288 2.0407 -0.8399 H 0 0 0 0 0 0 1.0400 -0.3223 -1.5005 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 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 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 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 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 27 1 0 0 0 19 20 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 28 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC00890200 > -13.2361 > 5.92438e-05 > 1 $$$$ ZINC00898713 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -2.0104 6.6918 0.3440 C 0 0 0 0 0 0 -1.2945 5.4054 0.0903 C 0 0 0 0 0 0 0.0238 5.3618 -0.1003 N 0 0 0 0 0 0 0.2529 4.0154 -0.2966 C 0 0 0 0 0 0 1.4527 3.3207 -0.5568 C 0 0 0 0 0 0 1.4474 1.9188 -0.7212 C 0 0 0 0 0 0 0.2407 1.1938 -0.6256 C 0 0 0 0 0 0 -0.9699 1.8676 -0.3649 C 0 0 0 0 0 0 -0.9554 3.2668 -0.2035 C 0 0 0 0 0 0 -1.9401 4.2131 0.0560 N 0 0 0 0 0 0 -3.3604 3.9468 0.2357 C 0 0 0 0 0 0 -4.0932 3.7761 -1.1078 C 0 0 1 0 0 0 -3.6218 2.9710 -1.6745 H 0 0 0 0 0 0 -5.5857 3.4668 -0.9277 C 0 0 0 0 0 0 -6.0886 3.0258 -2.1818 O 0 0 0 0 0 0 -7.4206 2.6872 -2.2699 C 0 0 0 0 0 0 -8.3368 2.7531 -1.1918 C 0 0 0 0 0 0 -9.6849 2.3864 -1.3745 C 0 0 0 0 0 0 -10.1459 1.9461 -2.6392 C 0 0 0 0 0 0 -9.2309 1.8824 -3.7070 C 0 0 0 0 0 0 -7.8842 2.2485 -3.5244 C 0 0 0 0 0 0 -11.4432 1.5697 -2.9076 O 0 0 0 0 0 0 -12.3909 1.6119 -1.8491 C 0 0 0 0 0 0 -13.7413 1.1515 -2.4151 C 0 0 1 0 0 0 -13.5913 0.2674 -3.0368 H 0 0 0 0 0 0 -14.7643 0.8314 -1.3088 C 0 0 0 0 0 0 -16.0353 0.3574 -1.8411 N 0 0 0 0 0 0 -16.4034 -0.9181 -2.1114 C 0 0 0 0 0 0 -17.6380 -1.0874 -2.5792 N 0 0 0 0 0 0 -18.1167 0.2073 -2.6292 C 0 0 0 0 0 0 -17.1365 1.1385 -2.1803 C 0 0 0 0 0 0 -17.3981 2.5211 -2.1492 C 0 0 0 0 0 0 -18.6601 2.9936 -2.5631 C 0 0 0 0 0 0 -19.6459 2.0847 -3.0023 C 0 0 0 0 0 0 -19.3745 0.6997 -3.0363 C 0 0 0 0 0 0 -15.4813 -2.0716 -1.8874 C 0 0 0 0 0 0 -14.2450 2.2001 -3.2151 O 0 0 0 0 0 0 -3.9918 4.9792 -1.8407 O 0 0 0 0 0 0 -2.7949 6.8430 -0.3965 H 0 0 0 0 0 0 -2.4533 6.6873 1.3392 H 0 0 0 0 0 0 -1.3158 7.5295 0.2798 H 0 0 0 0 0 0 2.3713 3.8818 -0.6284 H 0 0 0 0 0 0 2.3742 1.3985 -0.9215 H 0 0 0 0 0 0 0.2476 0.1193 -0.7532 H 0 0 0 0 0 0 -1.8949 1.3189 -0.2903 H 0 0 0 0 0 0 -3.4593 3.0402 0.8339 H 0 0 0 0 0 0 -3.8123 4.7475 0.8213 H 0 0 0 0 0 0 -5.7072 2.6679 -0.1942 H 0 0 0 0 0 0 -6.1216 4.3458 -0.5643 H 0 0 0 0 0 0 -8.0331 3.0838 -0.2108 H 0 0 0 0 0 0 -10.3453 2.4551 -0.5242 H 0 0 0 0 0 0 -9.5657 1.5491 -4.6783 H 0 0 0 0 0 0 -7.1988 2.1924 -4.3573 H 0 0 0 0 0 0 -12.0728 0.9285 -1.0599 H 0 0 0 0 0 0 -12.4726 2.6121 -1.4192 H 0 0 0 0 0 0 -14.3656 0.0799 -0.6273 H 0 0 0 0 0 0 -14.9537 1.7177 -0.7018 H 0 0 0 0 0 0 -16.6252 3.2045 -1.8331 H 0 0 0 0 0 0 -18.8704 4.0547 -2.5510 H 0 0 0 0 0 0 -20.6122 2.4512 -3.3207 H 0 0 0 0 0 0 -20.1215 -0.0003 -3.3755 H 0 0 0 0 0 0 -15.2724 -2.1852 -0.8240 H 0 0 0 0 0 0 -15.9376 -2.9942 -2.2476 H 0 0 0 0 0 0 -14.5456 -1.9212 -2.4245 H 0 0 0 0 0 0 -13.5959 2.3884 -3.8788 H 0 0 0 0 0 0 -4.4526 4.8491 -2.6584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 37 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 36 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC00898713 > 12_S_38_14_11_13 > 24_R_37_23_26_25 > 5.53641 > 7.69778e-05 > 1 > 12_S_38_14_11_13 > 24_R_37_23_26_25 $$$$ ZINC00898713 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -2.4614 6.8125 0.1799 C 0 0 0 0 0 0 -1.5774 5.6221 0.0044 C 0 0 0 0 0 0 0.2380 4.3347 -0.3818 C 0 0 0 0 0 0 1.5128 3.8453 -0.6580 C 0 0 0 0 0 0 1.6569 2.4407 -0.7121 C 0 0 0 0 0 0 0.5582 1.5806 -0.4950 C 0 0 0 0 0 0 -0.7294 2.0896 -0.2134 C 0 0 0 0 0 0 -0.8608 3.4760 -0.1614 C 0 0 0 0 0 0 -1.9509 4.3136 0.0815 N 0 0 0 0 0 0 -3.2867 3.7308 0.3052 C 0 0 0 0 0 0 -4.0115 3.4033 -1.0167 C 0 0 1 0 0 0 -3.5231 2.5542 -1.4973 H 0 0 0 0 0 0 -5.5003 3.0865 -0.8186 C 0 0 0 0 0 0 -5.9656 2.5171 -2.0332 O 0 0 0 0 0 0 -7.3025 2.2024 -2.1380 C 0 0 0 0 0 0 -8.2445 2.3486 -1.0901 C 0 0 0 0 0 0 -9.5969 2.0076 -1.2910 C 0 0 0 0 0 0 -10.0359 1.5143 -2.5436 C 0 0 0 0 0 0 -9.0938 1.3626 -3.5779 C 0 0 0 0 0 0 -7.7430 1.7027 -3.3781 C 0 0 0 0 0 0 -11.3355 1.1626 -2.8309 O 0 0 0 0 0 0 -12.3381 1.4133 -1.8546 C 0 0 0 0 0 0 -13.7120 1.0800 -2.4627 C 0 0 1 0 0 0 -13.6070 0.2423 -3.1538 H 0 0 0 0 0 0 -14.7575 0.7225 -1.3901 C 0 0 0 0 0 0 -16.0695 0.4465 -1.9627 N 0 0 0 0 0 0 -16.5561 -0.7418 -2.3972 C 0 0 0 0 0 0 -17.7977 -0.7252 -2.8747 N 0 0 0 0 0 0 -18.1602 0.5987 -2.7300 C 0 0 0 0 0 0 -17.0982 1.3622 -2.1646 C 0 0 0 0 0 0 -17.2262 2.7447 -1.9350 C 0 0 0 0 0 0 -18.4359 3.3868 -2.2681 C 0 0 0 0 0 0 -19.5001 2.6463 -2.8250 C 0 0 0 0 0 0 -19.3618 1.2606 -3.0557 C 0 0 0 0 0 0 -15.7486 -1.9975 -2.3426 C 0 0 0 0 0 0 -14.1835 2.2075 -3.1730 O 0 0 0 0 0 0 -3.9156 4.5222 -1.8751 O 0 0 0 0 0 0 -3.2611 6.7997 -0.5612 H 0 0 0 0 0 0 -2.9124 6.8048 1.1723 H 0 0 0 0 0 0 -1.9001 7.7392 0.0621 H 0 0 0 0 0 0 2.3597 4.4957 -0.8295 H 0 0 0 0 0 0 2.6301 2.0126 -0.9269 H 0 0 0 0 0 0 0.7069 0.5078 -0.5468 H 0 0 0 0 0 0 -1.5674 1.4282 -0.0499 H 0 0 0 0 0 0 -3.1973 2.8492 0.9411 H 0 0 0 0 0 0 -3.8682 4.4571 0.8753 H 0 0 0 0 0 0 -5.6206 2.3609 -0.0123 H 0 0 0 0 0 0 -6.0568 3.9875 -0.5529 H 0 0 0 0 0 0 -7.9604 2.7225 -0.1191 H 0 0 0 0 0 0 -10.2807 2.1356 -0.4663 H 0 0 0 0 0 0 -9.4161 0.9868 -4.5382 H 0 0 0 0 0 0 -7.0407 1.5822 -4.1895 H 0 0 0 0 0 0 -12.1468 0.7632 -0.9995 H 0 0 0 0 0 0 -12.3164 2.4459 -1.5011 H 0 0 0 0 0 0 -14.4318 -0.1438 -0.8136 H 0 0 0 0 0 0 -14.8581 1.5391 -0.6735 H 0 0 0 0 0 0 -16.4046 3.3070 -1.5169 H 0 0 0 0 0 0 -18.5505 4.4497 -2.0993 H 0 0 0 0 0 0 -20.4267 3.1433 -3.0793 H 0 0 0 0 0 0 -20.1714 0.6905 -3.4845 H 0 0 0 0 0 0 -15.5413 -2.2676 -1.3075 H 0 0 0 0 0 0 -16.2968 -2.8184 -2.8064 H 0 0 0 0 0 0 -14.8079 -1.8710 -2.8772 H 0 0 0 0 0 0 -15.0316 1.9947 -3.5369 H 0 0 0 0 0 0 -4.4906 4.3539 -2.6123 H 0 0 0 0 0 0 -0.2422 5.6401 -0.2670 N 0 3 0 0 0 0 0.2861 6.4936 -0.3851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 9 1 0 0 0 2 66 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 66 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 37 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 35 1 0 0 0 28 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 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC00898713 > 11_S_37_13_10_12 > 23_R_36_22_25_24 > 31.7533 > 0.000101454 > 1 > 11_S_37_13_10_12 > 23_R_36_22_25_24 $$$$ ZINC00898720 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 3.5431 3.4471 -2.7259 C 0 0 0 0 0 0 3.9895 3.9022 -1.3751 C 0 0 0 0 0 0 5.2451 4.2764 -1.1401 N 0 0 0 0 0 0 5.2104 4.6073 0.2003 C 0 0 0 0 0 0 6.2319 5.0832 1.0492 C 0 0 0 0 0 0 5.9632 5.3591 2.4073 C 0 0 0 0 0 0 4.6690 5.1589 2.9328 C 0 0 0 0 0 0 3.6341 4.6869 2.1001 C 0 0 0 0 0 0 3.9079 4.4192 0.7457 C 0 0 0 0 0 0 3.1385 3.9678 -0.3229 N 0 0 0 0 0 0 1.7188 3.6407 -0.2947 C 0 0 0 0 0 0 1.4585 2.1617 0.0484 C 0 0 2 0 0 0 1.9843 1.5261 -0.6658 H 0 0 0 0 0 0 -0.0360 1.8120 0.0385 C 0 0 0 0 0 0 -0.1469 0.3950 0.0466 O 0 0 0 0 0 0 -1.4063 -0.1624 0.0354 C 0 0 0 0 0 0 -2.6115 0.5816 0.0410 C 0 0 0 0 0 0 -3.8581 -0.0749 0.0292 C 0 0 0 0 0 0 -3.9264 -1.4894 0.0109 C 0 0 0 0 0 0 -2.7255 -2.2236 0.0050 C 0 0 0 0 0 0 -1.4802 -1.5679 0.0178 C 0 0 0 0 0 0 -5.0985 -2.2125 -0.0021 O 0 0 0 0 0 0 -6.3296 -1.5027 0.0291 C 0 0 0 0 0 0 -7.4634 -2.5371 0.0113 C 0 0 1 0 0 0 -7.2306 -3.3423 0.7097 H 0 0 0 0 0 0 -8.8273 -1.9212 0.3768 C 0 0 0 0 0 0 -9.8998 -2.9074 0.3975 N 0 0 0 0 0 0 -10.3181 -3.6641 1.4406 C 0 0 0 0 0 0 -11.3388 -4.4840 1.2004 N 0 0 0 0 0 0 -11.6035 -4.2456 -0.1340 C 0 0 0 0 0 0 -10.7165 -3.2683 -0.6704 C 0 0 0 0 0 0 -10.7940 -2.8682 -2.0176 C 0 0 0 0 0 0 -11.7758 -3.4405 -2.8517 C 0 0 0 0 0 0 -12.6684 -4.4035 -2.3348 C 0 0 0 0 0 0 -12.5811 -4.8043 -0.9840 C 0 0 0 0 0 0 -9.6785 -3.5764 2.7876 C 0 0 0 0 0 0 -7.5347 -3.0646 -1.2964 O 0 0 0 0 0 0 1.9459 1.9000 1.3474 O 0 0 0 0 0 0 2.8246 4.1526 -3.1422 H 0 0 0 0 0 0 4.3953 3.3858 -3.4034 H 0 0 0 0 0 0 3.0849 2.4608 -2.6634 H 0 0 0 0 0 0 7.2198 5.2292 0.6420 H 0 0 0 0 0 0 6.7549 5.7196 3.0497 H 0 0 0 0 0 0 4.4727 5.3608 3.9773 H 0 0 0 0 0 0 2.6449 4.5058 2.4915 H 0 0 0 0 0 0 1.2805 3.8902 -1.2610 H 0 0 0 0 0 0 1.2299 4.2890 0.4337 H 0 0 0 0 0 0 -0.4964 2.1995 -0.8720 H 0 0 0 0 0 0 -0.5439 2.2621 0.8936 H 0 0 0 0 0 0 -2.6103 1.6603 0.0551 H 0 0 0 0 0 0 -4.7484 0.5345 0.0337 H 0 0 0 0 0 0 -2.7595 -3.3031 -0.0088 H 0 0 0 0 0 0 -0.5708 -2.1506 0.0132 H 0 0 0 0 0 0 -6.3806 -0.9196 0.9501 H 0 0 0 0 0 0 -6.4209 -0.8146 -0.8136 H 0 0 0 0 0 0 -8.7767 -1.4352 1.3512 H 0 0 0 0 0 0 -9.0916 -1.1390 -0.3360 H 0 0 0 0 0 0 -10.0886 -2.1482 -2.4028 H 0 0 0 0 0 0 -11.8404 -3.1467 -3.8908 H 0 0 0 0 0 0 -13.4190 -4.8415 -2.9782 H 0 0 0 0 0 0 -13.2568 -5.5433 -0.5835 H 0 0 0 0 0 0 -9.8502 -2.5921 3.2223 H 0 0 0 0 0 0 -10.1042 -4.3254 3.4562 H 0 0 0 0 0 0 -8.6066 -3.7554 2.7127 H 0 0 0 0 0 0 -6.6850 -3.4287 -1.5027 H 0 0 0 0 0 0 1.7674 0.9900 1.5399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 37 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 36 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC00898720 > 12_R_38_14_11_13 > 24_R_37_23_26_25 > 6.77184 > 9.77346e-05 > 1 > 12_R_38_14_11_13 > 24_R_37_23_26_25 $$$$ ZINC00898720 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 3.7248 3.3753 -2.9638 C 0 0 0 0 0 0 4.0429 3.8656 -1.5904 C 0 0 0 0 0 0 5.1649 4.6758 0.1954 C 0 0 0 0 0 0 6.1220 5.1767 1.0760 C 0 0 0 0 0 0 5.6948 5.4392 2.3974 C 0 0 0 0 0 0 4.3625 5.2009 2.7988 C 0 0 0 0 0 0 3.4026 4.7014 1.8920 C 0 0 0 0 0 0 3.8295 4.4485 0.5910 C 0 0 0 0 0 0 3.1738 3.9644 -0.5468 N 0 0 0 0 0 0 1.7363 3.6350 -0.4775 C 0 0 0 0 0 0 1.4735 2.1896 -0.0102 C 0 0 2 0 0 0 1.9589 1.4944 -0.6976 H 0 0 0 0 0 0 -0.0218 1.8527 0.0731 C 0 0 0 0 0 0 -0.1182 0.4466 0.2466 O 0 0 0 0 0 0 -1.3711 -0.1250 0.2688 C 0 0 0 0 0 0 -2.5848 0.6042 0.2261 C 0 0 0 0 0 0 -3.8238 -0.0668 0.2460 C 0 0 0 0 0 0 -3.8752 -1.4806 0.3075 C 0 0 0 0 0 0 -2.6663 -2.1991 0.3586 C 0 0 0 0 0 0 -1.4286 -1.5297 0.3400 C 0 0 0 0 0 0 -5.0371 -2.2186 0.3242 O 0 0 0 0 0 0 -6.2763 -1.5381 0.1741 C 0 0 0 0 0 0 -7.4035 -2.5820 0.0834 C 0 0 1 0 0 0 -7.1497 -3.4419 0.7051 H 0 0 0 0 0 0 -8.7640 -2.0175 0.5328 C 0 0 0 0 0 0 -9.8397 -2.9934 0.4077 N 0 0 0 0 0 0 -10.2548 -3.8988 1.3273 C 0 0 0 0 0 0 -11.2711 -4.6766 0.9639 N 0 0 0 0 0 0 -11.5528 -4.2307 -0.3116 C 0 0 0 0 0 0 -10.6713 -3.1782 -0.6931 C 0 0 0 0 0 0 -10.7543 -2.5708 -1.9599 C 0 0 0 0 0 0 -11.7365 -3.0117 -2.8695 C 0 0 0 0 0 0 -12.6210 -4.0498 -2.5078 C 0 0 0 0 0 0 -12.5281 -4.6563 -1.2366 C 0 0 0 0 0 0 -9.6119 -4.0171 2.6706 C 0 0 0 0 0 0 -7.5285 -3.0048 -1.2597 O 0 0 0 0 0 0 2.0217 2.0194 1.2805 O 0 0 0 0 0 0 3.0445 4.0665 -3.4622 H 0 0 0 0 0 0 4.6284 3.2841 -3.5666 H 0 0 0 0 0 0 3.2465 2.3966 -2.9130 H 0 0 0 0 0 0 7.1471 5.3545 0.7814 H 0 0 0 0 0 0 6.4045 5.8219 3.1226 H 0 0 0 0 0 0 4.0705 5.3944 3.8245 H 0 0 0 0 0 0 2.3908 4.4797 2.2022 H 0 0 0 0 0 0 1.3141 3.7839 -1.4724 H 0 0 0 0 0 0 1.2360 4.3564 0.1700 H 0 0 0 0 0 0 -0.5142 2.1384 -0.8582 H 0 0 0 0 0 0 -0.5008 2.3924 0.8922 H 0 0 0 0 0 0 -2.5984 1.6816 0.1772 H 0 0 0 0 0 0 -4.7236 0.5276 0.2116 H 0 0 0 0 0 0 -2.6918 -3.2781 0.4064 H 0 0 0 0 0 0 -0.5148 -2.1042 0.3748 H 0 0 0 0 0 0 -6.4257 -0.9106 1.0540 H 0 0 0 0 0 0 -6.2837 -0.8899 -0.7042 H 0 0 0 0 0 0 -8.7124 -1.6757 1.5669 H 0 0 0 0 0 0 -9.0234 -1.1394 -0.0607 H 0 0 0 0 0 0 -10.0683 -1.7830 -2.2334 H 0 0 0 0 0 0 -11.8132 -2.5562 -3.8484 H 0 0 0 0 0 0 -13.3732 -4.3851 -3.2092 H 0 0 0 0 0 0 -13.1999 -5.4530 -0.9563 H 0 0 0 0 0 0 -9.7710 -3.1056 3.2462 H 0 0 0 0 0 0 -10.0464 -4.8504 3.2241 H 0 0 0 0 0 0 -8.5423 -4.1966 2.5685 H 0 0 0 0 0 0 -8.2275 -3.6423 -1.3053 H 0 0 0 0 0 0 1.7656 1.1504 1.5679 H 0 0 0 0 0 0 5.2545 4.3050 -1.1475 N 0 3 0 0 0 0 6.0814 4.3385 -1.7281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 9 1 0 0 0 2 66 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 66 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 37 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 35 1 0 0 0 28 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 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC00898720 > 11_R_37_13_10_12 > 23_R_36_22_25_24 > 30.4763 > 5.16946e-05 > 1 > 11_R_37_13_10_12 > 23_R_36_22_25_24 $$$$ ZINC00898728 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -2.0522 6.5675 0.6684 C 0 0 0 0 0 0 -1.3143 5.3322 0.2668 C 0 0 0 0 0 0 0.0008 5.3395 0.0506 N 0 0 0 0 0 0 0.2544 4.0272 -0.2920 C 0 0 0 0 0 0 1.4634 3.3919 -0.6448 C 0 0 0 0 0 0 1.4845 2.0156 -0.9578 C 0 0 0 0 0 0 0.2953 1.2571 -0.9201 C 0 0 0 0 0 0 -0.9240 1.8713 -0.5689 C 0 0 0 0 0 0 -0.9358 3.2454 -0.2593 C 0 0 0 0 0 0 -1.9352 4.1359 0.1161 N 0 0 0 0 0 0 -3.3460 3.8195 0.2897 C 0 0 0 0 0 0 -4.1001 3.7759 -1.0522 C 0 0 1 0 0 0 -3.6231 3.0457 -1.7086 H 0 0 0 0 0 0 -5.5824 3.4167 -0.8817 C 0 0 0 0 0 0 -6.0996 3.1005 -2.1673 O 0 0 0 0 0 0 -7.4236 2.7350 -2.2677 C 0 0 0 0 0 0 -8.3230 2.6749 -1.1753 C 0 0 0 0 0 0 -9.6639 2.2898 -1.3723 C 0 0 0 0 0 0 -10.1342 1.9559 -2.6658 C 0 0 0 0 0 0 -9.2358 2.0170 -3.7477 C 0 0 0 0 0 0 -7.8966 2.4025 -3.5511 C 0 0 0 0 0 0 -11.4252 1.5693 -2.9495 O 0 0 0 0 0 0 -12.3643 1.5194 -1.8837 C 0 0 0 0 0 0 -13.7092 1.0678 -2.4695 C 0 0 2 0 0 0 -13.9003 1.6085 -3.3977 H 0 0 0 0 0 0 -14.8808 1.2940 -1.4952 C 0 0 0 0 0 0 -16.1645 0.9011 -2.0618 N 0 0 0 0 0 0 -17.0282 1.6604 -2.7782 C 0 0 0 0 0 0 -18.1514 1.0629 -3.1695 N 0 0 0 0 0 0 -17.9983 -0.2148 -2.6679 C 0 0 0 0 0 0 -16.7618 -0.3532 -1.9741 C 0 0 0 0 0 0 -16.3854 -1.5733 -1.3821 C 0 0 0 0 0 0 -17.2544 -2.6798 -1.4703 C 0 0 0 0 0 0 -18.4871 -2.5582 -2.1460 C 0 0 0 0 0 0 -18.8556 -1.3329 -2.7425 C 0 0 0 0 0 0 -16.7429 3.0903 -3.1020 C 0 0 0 0 0 0 -13.6068 -0.3121 -2.7502 O 0 0 0 0 0 0 -4.0367 5.0517 -1.6551 O 0 0 0 0 0 0 -2.8538 6.7784 -0.0383 H 0 0 0 0 0 0 -2.4754 6.4470 1.6649 H 0 0 0 0 0 0 -1.3767 7.4231 0.6821 H 0 0 0 0 0 0 2.3685 3.9782 -0.6714 H 0 0 0 0 0 0 2.4180 1.5409 -1.2278 H 0 0 0 0 0 0 0.3223 0.2027 -1.1617 H 0 0 0 0 0 0 -1.8357 1.2966 -0.5378 H 0 0 0 0 0 0 -3.4146 2.8525 0.7892 H 0 0 0 0 0 0 -3.8035 4.5429 0.9647 H 0 0 0 0 0 0 -5.6744 2.5421 -0.2354 H 0 0 0 0 0 0 -6.1288 4.2404 -0.4182 H 0 0 0 0 0 0 -8.0114 2.9199 -0.1719 H 0 0 0 0 0 0 -10.3110 2.2585 -0.5096 H 0 0 0 0 0 0 -9.5778 1.7656 -4.7409 H 0 0 0 0 0 0 -7.2238 2.4427 -4.3952 H 0 0 0 0 0 0 -12.0409 0.8418 -1.0912 H 0 0 0 0 0 0 -12.4687 2.5175 -1.4549 H 0 0 0 0 0 0 -14.7220 0.7286 -0.5760 H 0 0 0 0 0 0 -14.9324 2.3416 -1.1986 H 0 0 0 0 0 0 -15.4288 -1.6559 -0.8896 H 0 0 0 0 0 0 -16.9727 -3.6250 -1.0258 H 0 0 0 0 0 0 -19.1502 -3.4097 -2.2131 H 0 0 0 0 0 0 -19.7940 -1.2342 -3.2647 H 0 0 0 0 0 0 -15.7856 3.1814 -3.6139 H 0 0 0 0 0 0 -17.5190 3.4908 -3.7550 H 0 0 0 0 0 0 -16.7220 3.6858 -2.1897 H 0 0 0 0 0 0 -12.8760 -0.4284 -3.3414 H 0 0 0 0 0 0 -4.5060 4.9968 -2.4764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 37 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 36 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC00898728 > 12_S_38_14_11_13 > 24_S_37_23_26_25 > 5.49475 > 0.000126541 > 1 > 12_S_38_14_11_13 > 24_S_37_23_26_25 $$$$ ZINC00898728 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -2.1410 6.4152 1.0459 C 0 0 0 0 0 0 -1.3881 5.2493 0.4953 C 0 0 0 0 0 0 0.2780 3.9644 -0.3271 C 0 0 0 0 0 0 1.4905 3.4586 -0.7907 C 0 0 0 0 0 0 1.4884 2.1220 -1.2492 C 0 0 0 0 0 0 0.3112 1.3423 -1.2348 C 0 0 0 0 0 0 -0.9119 1.8666 -0.7600 C 0 0 0 0 0 0 -0.8991 3.1852 -0.3093 C 0 0 0 0 0 0 -1.8927 4.0152 0.2131 N 0 0 0 0 0 0 -3.2762 3.5183 0.3252 C 0 0 0 0 0 0 -4.0552 3.6554 -0.9989 C 0 0 1 0 0 0 -3.6476 2.9576 -1.7320 H 0 0 0 0 0 0 -5.5591 3.3955 -0.8362 C 0 0 0 0 0 0 -6.0943 3.2403 -2.1421 O 0 0 0 0 0 0 -7.4255 2.9099 -2.2675 C 0 0 0 0 0 0 -8.3330 2.8180 -1.1838 C 0 0 0 0 0 0 -9.6789 2.4646 -1.4056 C 0 0 0 0 0 0 -10.1451 2.1943 -2.7151 C 0 0 0 0 0 0 -9.2411 2.2966 -3.7888 C 0 0 0 0 0 0 -7.8973 2.6510 -3.5683 C 0 0 0 0 0 0 -11.4378 1.8358 -3.0242 O 0 0 0 0 0 0 -12.3598 1.6348 -1.9609 C 0 0 0 0 0 0 -13.6830 1.1135 -2.5486 C 0 0 2 0 0 0 -13.8397 1.5565 -3.5334 H 0 0 0 0 0 0 -14.8920 1.4368 -1.6511 C 0 0 0 0 0 0 -16.1396 0.9055 -2.1864 N 0 0 0 0 0 0 -17.0013 1.5057 -3.0437 C 0 0 0 0 0 0 -18.0804 0.8017 -3.3754 N 0 0 0 0 0 0 -17.9125 -0.3659 -2.6589 C 0 0 0 0 0 0 -16.7036 -0.3356 -1.9053 C 0 0 0 0 0 0 -16.3072 -1.4231 -1.1049 C 0 0 0 0 0 0 -17.1293 -2.5664 -1.0443 C 0 0 0 0 0 0 -18.3322 -2.6128 -1.7803 C 0 0 0 0 0 0 -18.7202 -1.5191 -2.5838 C 0 0 0 0 0 0 -16.7568 2.8767 -3.5844 C 0 0 0 0 0 0 -13.6021 -0.2915 -2.6826 O 0 0 0 0 0 0 -3.8875 4.9707 -1.4882 O 0 0 0 0 0 0 -2.9419 6.7019 0.3638 H 0 0 0 0 0 0 -2.5846 6.1579 2.0079 H 0 0 0 0 0 0 -1.4861 7.2749 1.1861 H 0 0 0 0 0 0 2.3967 4.0487 -0.8092 H 0 0 0 0 0 0 2.4084 1.6849 -1.6221 H 0 0 0 0 0 0 0.3477 0.3208 -1.5966 H 0 0 0 0 0 0 -1.8101 1.2667 -0.7524 H 0 0 0 0 0 0 -3.2637 2.4857 0.6761 H 0 0 0 0 0 0 -3.7702 4.0975 1.1069 H 0 0 0 0 0 0 -5.7121 2.4747 -0.2704 H 0 0 0 0 0 0 -6.0424 4.2120 -0.2963 H 0 0 0 0 0 0 -8.0265 3.0140 -0.1683 H 0 0 0 0 0 0 -10.3357 2.4066 -0.5516 H 0 0 0 0 0 0 -9.5849 2.0948 -4.7929 H 0 0 0 0 0 0 -7.2223 2.7190 -4.4085 H 0 0 0 0 0 0 -11.9751 0.9412 -1.2108 H 0 0 0 0 0 0 -12.5272 2.5961 -1.4726 H 0 0 0 0 0 0 -14.7416 1.0252 -0.6519 H 0 0 0 0 0 0 -14.9919 2.5147 -1.5194 H 0 0 0 0 0 0 -15.3810 -1.3842 -0.5512 H 0 0 0 0 0 0 -16.8388 -3.4120 -0.4344 H 0 0 0 0 0 0 -18.9602 -3.4924 -1.7308 H 0 0 0 0 0 0 -19.6376 -1.5509 -3.1512 H 0 0 0 0 0 0 -15.7905 2.9239 -4.0852 H 0 0 0 0 0 0 -17.5293 3.1397 -4.3080 H 0 0 0 0 0 0 -16.7809 3.6096 -2.7783 H 0 0 0 0 0 0 -14.4236 -0.6022 -3.0371 H 0 0 0 0 0 0 -4.4835 5.0697 -2.2211 H 0 0 0 0 0 0 -0.0632 5.2202 0.1775 N 0 3 0 0 0 0 0.5481 6.0180 0.2837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 9 1 0 0 0 2 66 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 66 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 37 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 35 1 0 0 0 28 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 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC00898728 > 11_S_37_13_10_12 > 23_S_36_22_25_24 > 31.5884 > 0.00012604 > 1 > 11_S_37_13_10_12 > 23_S_36_22_25_24 $$$$ ZINC00898735 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -15.4822 -2.0688 -1.8896 C 0 0 0 0 0 0 -16.4041 -0.9151 -2.1131 C 0 0 0 0 0 0 -17.6388 -1.0839 -2.5809 N 0 0 0 0 0 0 -18.1173 0.2108 -2.6299 C 0 0 0 0 0 0 -19.3750 0.7037 -3.0369 C 0 0 0 0 0 0 -19.6463 2.0886 -3.0021 C 0 0 0 0 0 0 -18.6604 2.9972 -2.5622 C 0 0 0 0 0 0 -17.3985 2.5243 -2.1486 C 0 0 0 0 0 0 -17.1370 1.1417 -2.1806 C 0 0 0 0 0 0 -16.0359 0.3603 -1.8418 N 0 0 0 0 0 0 -14.7649 0.8338 -1.3092 C 0 0 0 0 0 0 -13.7418 1.1544 -2.4152 C 0 0 2 0 0 0 -13.5919 0.2708 -3.0375 H 0 0 0 0 0 0 -12.3913 1.6143 -1.8488 C 0 0 0 0 0 0 -11.4436 1.5727 -2.9073 O 0 0 0 0 0 0 -10.1462 1.9488 -2.6386 C 0 0 0 0 0 0 -9.2312 1.8856 -3.7063 C 0 0 0 0 0 0 -7.8845 2.2515 -3.5235 C 0 0 0 0 0 0 -7.4209 2.6893 -2.2686 C 0 0 0 0 0 0 -8.3371 2.7545 -1.1906 C 0 0 0 0 0 0 -9.6853 2.3882 -1.3736 C 0 0 0 0 0 0 -6.0889 3.0277 -2.1803 O 0 0 0 0 0 0 -5.5860 3.4678 -0.9258 C 0 0 0 0 0 0 -4.0935 3.7770 -1.1056 C 0 0 2 0 0 0 -3.6221 2.9722 -1.6728 H 0 0 0 0 0 0 -3.3607 3.9467 0.2380 C 0 0 0 0 0 0 -1.9403 4.2130 0.0587 N 0 0 0 0 0 0 -1.2947 5.4052 0.0933 C 0 0 0 0 0 0 0.0236 5.3617 -0.0980 N 0 0 0 0 0 0 0.2524 4.0155 -0.2956 C 0 0 0 0 0 0 -0.9558 3.2668 -0.2024 C 0 0 0 0 0 0 -0.9705 1.8678 -0.3651 C 0 0 0 0 0 0 0.2398 1.1942 -0.6270 C 0 0 0 0 0 0 1.4466 1.9191 -0.7224 C 0 0 0 0 0 0 1.4521 3.3210 -0.5569 C 0 0 0 0 0 0 -2.0105 6.6915 0.3478 C 0 0 0 0 0 0 -3.9919 4.9806 -1.8378 O 0 0 0 0 0 0 -14.2453 2.2036 -3.2146 O 0 0 0 0 0 0 -15.2735 -2.1831 -0.8262 H 0 0 0 0 0 0 -15.9386 -2.9911 -2.2505 H 0 0 0 0 0 0 -14.5464 -1.9181 -2.4264 H 0 0 0 0 0 0 -20.1221 0.0040 -3.3766 H 0 0 0 0 0 0 -20.6124 2.4555 -3.3204 H 0 0 0 0 0 0 -18.8706 4.0583 -2.5495 H 0 0 0 0 0 0 -16.6254 3.2074 -1.8321 H 0 0 0 0 0 0 -14.3663 0.0818 -0.6281 H 0 0 0 0 0 0 -14.9542 1.7197 -0.7016 H 0 0 0 0 0 0 -12.0734 0.9304 -1.0601 H 0 0 0 0 0 0 -12.4730 2.6142 -1.4183 H 0 0 0 0 0 0 -9.5660 1.5529 -4.6779 H 0 0 0 0 0 0 -7.1991 2.1958 -4.3564 H 0 0 0 0 0 0 -8.0334 3.0846 -0.2094 H 0 0 0 0 0 0 -10.3458 2.4564 -0.5233 H 0 0 0 0 0 0 -5.7076 2.6684 -0.1929 H 0 0 0 0 0 0 -6.1218 4.3466 -0.5620 H 0 0 0 0 0 0 -3.4597 3.0397 0.8355 H 0 0 0 0 0 0 -3.8125 4.7470 0.8241 H 0 0 0 0 0 0 -1.8956 1.3191 -0.2904 H 0 0 0 0 0 0 0.2466 0.1198 -0.7555 H 0 0 0 0 0 0 2.3733 1.3990 -0.9236 H 0 0 0 0 0 0 2.3706 3.8820 -0.6285 H 0 0 0 0 0 0 -2.7948 6.8434 -0.3927 H 0 0 0 0 0 0 -2.4535 6.6865 1.3430 H 0 0 0 0 0 0 -1.3158 7.5292 0.2843 H 0 0 0 0 0 0 -4.4526 4.8510 -2.6556 H 0 0 0 0 0 0 -13.5962 2.3923 -3.8781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 37 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 36 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC00898735 > 12_R_38_14_11_13 > 24_S_37_23_26_25 > 5.53618 > 8.2392e-05 > 1 > 12_R_38_14_11_13 > 24_S_37_23_26_25 $$$$ ZINC00898735 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -15.8515 -2.3068 -1.8262 C 0 0 0 0 0 0 -16.5634 -1.0185 -2.0735 C 0 0 0 0 0 0 -18.1408 0.4838 -2.6732 C 0 0 0 0 0 0 -19.2918 1.1264 -3.1253 C 0 0 0 0 0 0 -19.2836 2.5394 -3.0979 C 0 0 0 0 0 0 -18.1596 3.2578 -2.6358 C 0 0 0 0 0 0 -17.0042 2.5915 -2.1727 C 0 0 0 0 0 0 -17.0206 1.1993 -2.1991 C 0 0 0 0 0 0 -16.0811 0.2309 -1.8269 N 0 0 0 0 0 0 -14.7808 0.6511 -1.2675 C 0 0 0 0 0 0 -13.7161 0.9139 -2.3514 C 0 0 2 0 0 0 -13.5562 0.0021 -2.9297 H 0 0 0 0 0 0 -12.3758 1.3835 -1.7684 C 0 0 0 0 0 0 -11.4268 1.3369 -2.8240 O 0 0 0 0 0 0 -10.1358 1.7394 -2.5621 C 0 0 0 0 0 0 -9.2297 1.7108 -3.6390 C 0 0 0 0 0 0 -7.8911 2.1085 -3.4645 C 0 0 0 0 0 0 -7.4265 2.5436 -2.2092 C 0 0 0 0 0 0 -8.3323 2.5702 -1.1210 C 0 0 0 0 0 0 -9.6729 2.1727 -1.2954 C 0 0 0 0 0 0 -6.1035 2.9172 -2.1316 O 0 0 0 0 0 0 -5.6015 3.3767 -0.8834 C 0 0 0 0 0 0 -4.1297 3.7629 -1.0859 C 0 0 2 0 0 0 -3.6274 2.9889 -1.6692 H 0 0 0 0 0 0 -3.3814 3.9578 0.2457 C 0 0 0 0 0 0 -1.9797 4.2949 0.0411 N 0 0 0 0 0 0 -1.3923 5.5170 0.0743 C 0 0 0 0 0 0 -0.0785 5.5399 -0.1463 N 0 0 0 0 0 0 0.2126 4.2083 -0.3601 C 0 0 0 0 0 0 -0.9553 3.4004 -0.2481 C 0 0 0 0 0 0 -0.9051 2.0035 -0.4227 C 0 0 0 0 0 0 0.3311 1.3923 -0.7156 C 0 0 0 0 0 0 1.4984 2.1766 -0.8302 C 0 0 0 0 0 0 1.4387 3.5757 -0.6528 C 0 0 0 0 0 0 -2.1636 6.7648 0.3569 C 0 0 0 0 0 0 -4.1031 4.9773 -1.8067 O 0 0 0 0 0 0 -14.1836 1.9303 -3.2138 O 0 0 0 0 0 0 -15.7111 -2.4600 -0.7557 H 0 0 0 0 0 0 -16.4163 -3.1495 -2.2252 H 0 0 0 0 0 0 -14.8717 -2.2936 -2.3046 H 0 0 0 0 0 0 -20.1548 0.5863 -3.4895 H 0 0 0 0 0 0 -20.1525 3.0861 -3.4474 H 0 0 0 0 0 0 -18.1771 4.3415 -2.6452 H 0 0 0 0 0 0 -16.1256 3.1352 -1.8543 H 0 0 0 0 0 0 -14.4378 -0.1378 -0.5964 H 0 0 0 0 0 0 -14.9310 1.5312 -0.6409 H 0 0 0 0 0 0 -12.0628 0.7071 -0.9712 H 0 0 0 0 0 0 -12.4639 2.3878 -1.3494 H 0 0 0 0 0 0 -9.5624 1.3813 -4.6123 H 0 0 0 0 0 0 -7.2114 2.0806 -4.3038 H 0 0 0 0 0 0 -8.0240 2.8933 -0.1387 H 0 0 0 0 0 0 -10.3237 2.2115 -0.4361 H 0 0 0 0 0 0 -5.6715 2.5687 -0.1533 H 0 0 0 0 0 0 -6.1733 4.2263 -0.5051 H 0 0 0 0 0 0 -3.4236 3.0424 0.8371 H 0 0 0 0 0 0 -3.8600 4.7305 0.8473 H 0 0 0 0 0 0 -1.7994 1.4087 -0.3323 H 0 0 0 0 0 0 0.3892 0.3206 -0.8527 H 0 0 0 0 0 0 2.4454 1.7045 -1.0546 H 0 0 0 0 0 0 2.3275 4.1814 -0.7383 H 0 0 0 0 0 0 -2.9701 6.8854 -0.3651 H 0 0 0 0 0 0 -2.5835 6.7295 1.3614 H 0 0 0 0 0 0 -1.5112 7.6355 0.2870 H 0 0 0 0 0 0 -4.5286 4.8221 -2.6385 H 0 0 0 0 0 0 -13.4703 2.1258 -3.8107 H 0 0 0 0 0 0 -17.8197 -0.8717 -2.5808 N 0 3 0 0 0 0 -18.4070 -1.6495 -2.8492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 9 1 0 0 0 2 66 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 66 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 37 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 35 1 0 0 0 28 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 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC00898735 > 11_R_37_13_10_12 > 23_S_36_22_25_24 > 29.5007 > 9.95815e-05 > 1 > 11_R_37_13_10_12 > 23_S_36_22_25_24 $$$$ ZINC00905104 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.9849 -3.3578 -0.5467 C 0 0 0 0 0 0 -1.2683 -2.1662 -1.2657 O 0 0 0 0 0 0 -1.5525 -1.0256 -0.5470 C 0 0 0 0 0 0 -1.5937 -0.9649 0.8660 C 0 0 0 0 0 0 -1.9003 0.2435 1.5171 C 0 0 0 0 0 0 -2.1761 1.4085 0.7654 C 0 0 0 0 0 0 -2.1280 1.3668 -0.6446 C 0 0 0 0 0 0 -1.8159 0.1433 -1.2872 C 0 0 0 0 0 0 -2.4047 2.5429 -1.3160 O 0 0 0 0 0 0 -2.4886 2.4978 -2.7327 C 0 0 0 0 0 0 -2.5034 2.6646 1.3350 N 0 0 0 0 0 0 -2.8749 2.9878 2.5838 C 0 0 0 0 0 0 -2.9291 2.2021 3.5257 O 0 0 0 0 0 0 -3.2209 4.4597 2.8071 C 0 0 0 0 0 0 -4.1585 5.1916 1.4271 S 0 0 0 0 0 0 -5.6800 4.3522 1.7177 C 0 0 0 0 0 0 -6.3537 4.4505 2.8655 N 0 0 0 0 0 0 -7.4911 3.6954 2.6930 N 0 0 0 0 0 0 -7.3981 3.1995 1.4592 C 0 0 0 0 0 0 -6.2885 3.5841 0.7936 N 0 0 0 0 0 0 -5.8802 3.2715 -0.5707 C 0 0 0 0 0 0 -5.7401 1.8054 -0.8276 C 0 0 0 0 0 0 -5.9859 1.0148 -1.9157 C 0 0 0 0 0 0 -5.6623 -0.3150 -1.5272 C 0 0 0 0 0 0 -5.2487 -0.2380 -0.2279 C 0 0 0 0 0 0 -5.2938 1.0474 0.2130 O 0 0 0 0 0 0 -8.4477 2.3301 0.8442 C 0 0 0 0 0 0 -9.1778 3.0071 -0.2210 N 0 0 0 0 0 0 -9.8203 2.4590 -1.2673 C 0 0 0 0 0 0 -9.7325 1.0801 -1.5674 C 0 0 0 0 0 0 -10.4135 0.5529 -2.6818 C 0 0 0 0 0 0 -11.1854 1.3958 -3.5012 C 0 0 0 0 0 0 -11.2773 2.7681 -3.2070 C 0 0 0 0 0 0 -10.5962 3.2979 -2.0939 C 0 0 0 0 0 0 -11.8371 0.8878 -4.5724 F 0 0 0 0 0 0 -0.7771 -4.1626 -1.2518 H 0 0 0 0 0 0 -0.1055 -3.2410 0.0881 H 0 0 0 0 0 0 -1.8342 -3.6664 0.0643 H 0 0 0 0 0 0 -1.3941 -1.8305 1.4784 H 0 0 0 0 0 0 -1.9174 0.2509 2.5960 H 0 0 0 0 0 0 -1.7750 0.0686 -2.3622 H 0 0 0 0 0 0 -1.5286 2.2372 -3.1802 H 0 0 0 0 0 0 -3.2479 1.7886 -3.0654 H 0 0 0 0 0 0 -2.7709 3.4814 -3.1077 H 0 0 0 0 0 0 -2.5516 3.4158 0.6614 H 0 0 0 0 0 0 -3.7812 4.5683 3.7367 H 0 0 0 0 0 0 -2.2923 5.0148 2.9357 H 0 0 0 0 0 0 -6.6189 3.6978 -1.2493 H 0 0 0 0 0 0 -4.9361 3.7644 -0.7971 H 0 0 0 0 0 0 -6.3551 1.3526 -2.8732 H 0 0 0 0 0 0 -5.7204 -1.2152 -2.1218 H 0 0 0 0 0 0 -4.8942 -0.9590 0.4954 H 0 0 0 0 0 0 -7.9755 1.4129 0.4978 H 0 0 0 0 0 0 -9.1540 2.0361 1.6220 H 0 0 0 0 0 0 -9.3644 3.9805 -0.0206 H 0 0 0 0 0 0 -9.1470 0.4055 -0.9624 H 0 0 0 0 0 0 -10.3453 -0.4999 -2.9111 H 0 0 0 0 0 0 -11.8713 3.4116 -3.8384 H 0 0 0 0 0 0 -10.6782 4.3546 -1.8857 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 10 43 1 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 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 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 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 26 1 0 0 0 22 23 2 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 27 28 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC00905104 > -36.0041 > 6.75291e-05 > 1 $$$$ ZINC00905637 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -11.8752 -4.3670 -0.4390 C 0 0 0 0 0 0 -10.8110 -4.5404 0.6389 C 0 0 0 0 0 0 -11.0929 -5.1796 1.6511 O 0 0 0 0 0 0 -9.4747 -3.9199 0.4057 C 0 0 0 0 0 0 -8.4734 -4.0465 1.3936 C 0 0 0 0 0 0 -7.2011 -3.4731 1.2056 C 0 0 0 0 0 0 -6.9026 -2.7568 0.0279 C 0 0 0 0 0 0 -7.9006 -2.6350 -0.9685 C 0 0 0 0 0 0 -9.1733 -3.2087 -0.7792 C 0 0 0 0 0 0 -5.5901 -2.2217 -0.0863 N 0 0 0 0 0 0 -5.0806 -1.3558 -0.9823 C 0 0 0 0 0 0 -5.7222 -0.8271 -1.8858 O 0 0 0 0 0 0 -3.6061 -0.9922 -0.8176 C 0 0 0 0 0 0 -2.5742 -2.3438 -0.1655 S 0 0 0 0 0 0 -0.9285 -1.5411 -0.1035 C 0 0 0 0 0 0 -0.7436 -0.2989 -0.4377 N 0 0 0 0 0 0 0.5252 0.2728 -0.3079 C 0 0 0 0 0 0 0.7199 1.6150 -0.6930 C 0 0 0 0 0 0 1.9873 2.2151 -0.5600 C 0 0 0 0 0 0 3.0672 1.4763 -0.0396 C 0 0 0 0 0 0 2.8788 0.1350 0.3468 C 0 0 0 0 0 0 1.6083 -0.4662 0.2120 C 0 0 0 0 0 0 1.3706 -1.8935 0.6046 C 0 0 0 0 0 0 2.2858 -2.5595 1.0971 O 0 0 0 0 0 0 0.1228 -2.3834 0.3707 N 0 0 0 0 0 0 -0.1134 -3.8239 0.6245 C 0 0 0 0 0 0 -0.5592 -4.0896 2.0749 C 0 0 0 0 0 0 -0.8294 -5.5609 2.3153 C 0 0 0 0 0 0 -2.1287 -6.0778 2.1598 C 0 0 0 0 0 0 -2.3727 -7.4459 2.3762 C 0 0 0 0 0 0 -1.3187 -8.3174 2.7490 C 0 0 0 0 0 0 -0.0106 -7.8012 2.9020 C 0 0 0 0 0 0 0.2243 -6.4204 2.6828 C 0 0 0 0 0 0 0.9774 -8.6947 3.2622 O 0 0 0 0 0 0 2.3048 -8.2139 3.4087 C 0 0 0 0 0 0 -1.4898 -9.6678 2.9754 O 0 0 0 0 0 0 -2.7896 -10.2197 2.8355 C 0 0 0 0 0 0 -11.5438 -4.8150 -1.3752 H 0 0 0 0 0 0 -12.8005 -4.8548 -0.1333 H 0 0 0 0 0 0 -12.0820 -3.3097 -0.6017 H 0 0 0 0 0 0 -8.6806 -4.5879 2.3068 H 0 0 0 0 0 0 -6.4598 -3.5887 1.9828 H 0 0 0 0 0 0 -7.7171 -2.1113 -1.8943 H 0 0 0 0 0 0 -9.9059 -3.0907 -1.5637 H 0 0 0 0 0 0 -4.9348 -2.5305 0.6140 H 0 0 0 0 0 0 -3.5359 -0.1287 -0.1557 H 0 0 0 0 0 0 -3.2112 -0.6831 -1.7865 H 0 0 0 0 0 0 -0.1038 2.1900 -1.0915 H 0 0 0 0 0 0 2.1301 3.2438 -0.8572 H 0 0 0 0 0 0 4.0396 1.9366 0.0624 H 0 0 0 0 0 0 3.7086 -0.4327 0.7444 H 0 0 0 0 0 0 -0.8104 -4.2640 -0.0874 H 0 0 0 0 0 0 0.7986 -4.3942 0.4345 H 0 0 0 0 0 0 0.2102 -3.7537 2.7724 H 0 0 0 0 0 0 -1.4562 -3.5202 2.3191 H 0 0 0 0 0 0 -2.9440 -5.4306 1.8719 H 0 0 0 0 0 0 -3.3815 -7.8052 2.2478 H 0 0 0 0 0 0 1.2116 -5.9977 2.7883 H 0 0 0 0 0 0 2.6833 -7.7959 2.4750 H 0 0 0 0 0 0 2.3722 -7.4628 4.1968 H 0 0 0 0 0 0 2.9571 -9.0416 3.6867 H 0 0 0 0 0 0 -3.4924 -9.7680 3.5368 H 0 0 0 0 0 0 -3.1651 -10.1029 1.8181 H 0 0 0 0 0 0 -2.7505 -11.2874 3.0509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 25 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 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 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 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00905637 > 15.8493 > 9.38886e-05 > 1 $$$$ ZINC00906268 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 0.0794 5.6385 13.3466 C 0 0 0 0 0 0 -0.4538 5.2506 12.0885 O 0 0 0 0 0 0 -1.7295 5.6537 11.7698 C 0 0 0 0 0 0 -2.5550 6.4390 12.6110 C 0 0 0 0 0 0 -3.8500 6.8015 12.1935 C 0 0 0 0 0 0 -4.3498 6.3962 10.9433 C 0 0 0 0 0 0 -3.5267 5.6160 10.1103 C 0 0 0 0 0 0 -2.2265 5.2465 10.5179 C 0 0 0 0 0 0 -4.0908 5.2488 8.8800 C 0 0 0 0 0 0 -5.3261 5.6116 8.5169 N 0 0 0 0 0 0 -6.0281 6.3506 9.3731 C 0 0 0 0 0 0 -5.5841 6.7508 10.5635 N 0 0 0 0 0 0 -7.3992 6.7553 8.9719 C 0 0 0 0 0 0 -8.2084 7.5339 9.8361 C 0 0 0 0 0 0 -9.5100 7.9188 9.4568 C 0 0 0 0 0 0 -10.0231 7.5306 8.2056 C 0 0 0 0 0 0 -9.2336 6.7575 7.3347 C 0 0 0 0 0 0 -7.9322 6.3733 7.7153 C 0 0 0 0 0 0 -3.2232 4.2676 7.6894 S 0 0 0 0 0 0 -4.3571 4.0885 6.2706 C 0 0 0 0 0 0 -3.8042 3.2696 5.1060 C 0 0 0 0 0 0 -4.4218 3.2511 4.0442 O 0 0 0 0 0 0 -2.6477 2.6183 5.3210 N 0 0 0 0 0 0 -1.9004 1.7927 4.4404 C 0 0 0 0 0 0 -2.4732 1.1173 3.3340 C 0 0 0 0 0 0 -1.6746 0.2990 2.5107 C 0 0 0 0 0 0 -0.3031 0.1522 2.7897 C 0 0 0 0 0 0 0.2718 0.8009 3.8988 C 0 0 0 0 0 0 -0.5280 1.6164 4.7239 C 0 0 0 0 0 0 0.7178 -0.8752 1.7317 S 0 0 0 0 0 0 -0.1372 -1.8841 1.0898 O 0 0 0 0 0 0 1.9235 -1.2627 2.4786 O 0 0 0 0 0 0 1.2214 0.2215 0.4970 N 0 0 0 0 0 0 0.2895 0.6628 -0.5441 C 0 0 0 0 0 0 0.6024 2.1465 -0.7508 C 0 0 0 0 0 0 2.0734 2.2623 -0.3598 C 0 0 0 0 0 0 2.2222 1.2521 0.7791 C 0 0 0 0 0 0 0.1430 6.7238 13.4357 H 0 0 0 0 0 0 -0.5136 5.2409 14.1713 H 0 0 0 0 0 0 1.0894 5.2410 13.4466 H 0 0 0 0 0 0 -2.2181 6.7750 13.5794 H 0 0 0 0 0 0 -4.4806 7.3995 12.8324 H 0 0 0 0 0 0 -1.5939 4.6480 9.8797 H 0 0 0 0 0 0 -7.8316 7.8413 10.8007 H 0 0 0 0 0 0 -10.1136 8.5125 10.1281 H 0 0 0 0 0 0 -11.0211 7.8254 7.9141 H 0 0 0 0 0 0 -9.6246 6.4578 6.3730 H 0 0 0 0 0 0 -7.3431 5.7801 7.0315 H 0 0 0 0 0 0 -4.6200 5.0806 5.9023 H 0 0 0 0 0 0 -5.2817 3.6218 6.6112 H 0 0 0 0 0 0 -2.2387 2.8082 6.2250 H 0 0 0 0 0 0 -3.5250 1.2050 3.1042 H 0 0 0 0 0 0 -2.1075 -0.2213 1.6688 H 0 0 0 0 0 0 1.3230 0.6661 4.1087 H 0 0 0 0 0 0 -0.0743 2.1096 5.5716 H 0 0 0 0 0 0 0.4778 0.0837 -1.4492 H 0 0 0 0 0 0 -0.7477 0.4969 -0.2515 H 0 0 0 0 0 0 -0.0085 2.7494 -0.0772 H 0 0 0 0 0 0 0.4064 2.4803 -1.7703 H 0 0 0 0 0 0 2.3583 3.2737 -0.0685 H 0 0 0 0 0 0 2.7033 1.9646 -1.1995 H 0 0 0 0 0 0 2.0028 1.7195 1.7393 H 0 0 0 0 0 0 3.2204 0.8149 0.8342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 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 44 1 0 0 0 15 16 1 0 0 0 15 45 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 48 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 30 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 37 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC00906268 > -107.534 > 9.01203e-05 > 1 $$$$ ZINC00906270 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 5.6752 -9.3969 -0.6028 C 0 0 0 0 0 0 7.1135 -9.1289 -0.4942 N 0 0 0 0 0 0 7.6348 -9.0725 0.8765 C 0 0 0 0 0 0 7.8449 -8.1137 -1.6885 S 0 0 0 0 0 0 7.2749 -8.4925 -2.9897 O 0 0 0 0 0 0 9.2965 -8.1471 -1.4596 O 0 0 0 0 0 0 7.2363 -6.4844 -1.2527 C 0 0 0 0 0 0 7.9256 -5.7145 -0.2978 C 0 0 0 0 0 0 7.4410 -4.4394 0.0553 C 0 0 0 0 0 0 6.2619 -3.9321 -0.5455 C 0 0 0 0 0 0 5.5924 -4.7068 -1.5187 C 0 0 0 0 0 0 6.0747 -5.9834 -1.8698 C 0 0 0 0 0 0 5.7269 -2.6502 -0.2514 N 0 0 0 0 0 0 5.8878 -1.8881 0.8445 C 0 0 0 0 0 0 6.5583 -2.2133 1.8212 O 0 0 0 0 0 0 5.1673 -0.5415 0.8555 C 0 0 0 0 0 0 3.9916 -0.2888 -0.5173 S 0 0 0 0 0 0 3.2998 1.3217 -0.2703 C 0 0 0 0 0 0 2.3323 1.8669 -1.1267 C 0 0 0 0 0 0 1.8179 1.1949 -2.2568 C 0 0 0 0 0 0 0.8471 1.8085 -3.0699 C 0 0 0 0 0 0 0.3967 3.1087 -2.7348 C 0 0 0 0 0 0 0.9170 3.7689 -1.6051 C 0 0 0 0 0 0 1.8872 3.1587 -0.7905 C 0 0 0 0 0 0 2.3703 3.8022 0.2800 N 0 0 0 0 0 0 3.2887 3.1968 1.0313 C 0 0 0 0 0 0 3.7718 1.9791 0.7948 N 0 0 0 0 0 0 3.8103 3.9282 2.2134 C 0 0 0 0 0 0 3.3496 5.2322 2.5217 C 0 0 0 0 0 0 3.8437 5.9278 3.6434 C 0 0 0 0 0 0 4.8076 5.3291 4.4753 C 0 0 0 0 0 0 5.2763 4.0348 4.1844 C 0 0 0 0 0 0 4.7813 3.3405 3.0624 C 0 0 0 0 0 0 0.3997 1.0848 -4.1504 O 0 0 0 0 0 0 -0.5769 1.6743 -4.9968 C 0 0 0 0 0 0 5.4154 -9.6541 -1.6307 H 0 0 0 0 0 0 5.3878 -10.2351 0.0323 H 0 0 0 0 0 0 5.0996 -8.5182 -0.3109 H 0 0 0 0 0 0 7.3093 -8.1582 1.3731 H 0 0 0 0 0 0 7.2933 -9.9300 1.4565 H 0 0 0 0 0 0 8.7256 -9.0908 0.8675 H 0 0 0 0 0 0 8.8248 -6.1060 0.1554 H 0 0 0 0 0 0 7.9948 -3.8637 0.7825 H 0 0 0 0 0 0 4.6999 -4.3329 -1.9997 H 0 0 0 0 0 0 5.5638 -6.5821 -2.6099 H 0 0 0 0 0 0 5.0798 -2.2613 -0.9227 H 0 0 0 0 0 0 5.9167 0.2500 0.8319 H 0 0 0 0 0 0 4.6320 -0.4429 1.8005 H 0 0 0 0 0 0 2.1585 0.2037 -2.5158 H 0 0 0 0 0 0 -0.3460 3.6197 -3.3276 H 0 0 0 0 0 0 0.5755 4.7591 -1.3478 H 0 0 0 0 0 0 2.6100 5.7081 1.8945 H 0 0 0 0 0 0 3.4816 6.9216 3.8638 H 0 0 0 0 0 0 5.1869 5.8619 5.3356 H 0 0 0 0 0 0 6.0164 3.5720 4.8215 H 0 0 0 0 0 0 5.1545 2.3478 2.8576 H 0 0 0 0 0 0 -1.4989 1.8878 -4.4542 H 0 0 0 0 0 0 -0.2058 2.5914 -5.4563 H 0 0 0 0 0 0 -0.8220 0.9799 -5.8005 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 3 1 0 0 0 2 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 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 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 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 49 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 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 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 56 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC00906270 > -120.447 > 0.000128421 > 1 $$$$ ZINC00906273 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -1.9017 -1.4020 -2.4347 C 0 0 0 0 0 0 -0.7352 -0.4789 -2.0558 C 0 0 0 0 0 0 -0.3217 -0.5992 -0.5784 C 0 0 1 0 0 0 -0.0930 -1.6456 -0.3654 H 0 0 0 0 0 0 0.9287 0.2323 -0.2603 C 0 0 0 0 0 0 -1.4241 -0.1619 0.2828 N 0 0 2 0 0 0 -2.1067 -1.2680 1.4047 S 0 0 0 0 0 0 -3.2388 -0.5770 2.0353 O 0 0 0 0 0 0 -2.2972 -2.5437 0.6990 O 0 0 0 0 0 0 -0.7984 -1.4625 2.6117 C 0 0 0 0 0 0 -0.2568 -2.7357 2.8688 C 0 0 0 0 0 0 0.7904 -2.8721 3.8019 C 0 0 0 0 0 0 1.3079 -1.7389 4.4684 C 0 0 0 0 0 0 0.7466 -0.4637 4.2079 C 0 0 0 0 0 0 -0.3026 -0.3272 3.2775 C 0 0 0 0 0 0 2.3544 -1.9559 5.4033 N 0 0 0 0 0 0 3.2636 -1.0921 5.8882 C 0 0 0 0 0 0 3.3347 0.0918 5.5683 O 0 0 0 0 0 0 4.2716 -1.6491 6.8915 C 0 0 0 0 0 0 4.2274 -3.4618 7.0997 S 0 0 0 0 0 0 5.4781 -3.8413 8.2933 C 0 0 0 0 0 0 5.7561 -5.1531 8.7040 C 0 0 0 0 0 0 5.0764 -6.2888 8.2126 C 0 0 0 0 0 0 5.4123 -7.5751 8.6739 C 0 0 0 0 0 0 6.4417 -7.7092 9.6373 C 0 0 0 0 0 0 7.1126 -6.5691 10.1199 C 0 0 0 0 0 0 6.7794 -5.2823 9.6611 C 0 0 0 0 0 0 7.4286 -4.2097 10.1318 N 0 0 0 0 0 0 7.0892 -3.0046 9.6770 C 0 0 0 0 0 0 6.1366 -2.7810 8.7746 N 0 0 0 0 0 0 7.8221 -1.8293 10.2119 C 0 0 0 0 0 0 8.8422 -1.9898 11.1821 C 0 0 0 0 0 0 9.5388 -0.8753 11.6909 C 0 0 0 0 0 0 9.2254 0.4189 11.2364 C 0 0 0 0 0 0 8.2154 0.5970 10.2732 C 0 0 0 0 0 0 7.5198 -0.5185 9.7655 C 0 0 0 0 0 0 4.7015 -8.6264 8.1438 O 0 0 0 0 0 0 5.0109 -9.9395 8.5881 C 0 0 0 0 0 0 -2.1285 -1.3275 -3.4983 H 0 0 0 0 0 0 -1.6643 -2.4442 -2.2181 H 0 0 0 0 0 0 -2.8103 -1.1526 -1.8863 H 0 0 0 0 0 0 -0.9901 0.5546 -2.2954 H 0 0 0 0 0 0 0.1192 -0.7301 -2.6861 H 0 0 0 0 0 0 0.7594 1.2946 -0.4395 H 0 0 0 0 0 0 1.2290 0.1155 0.7814 H 0 0 0 0 0 0 1.7732 -0.0773 -0.8769 H 0 0 0 0 0 0 -2.1811 0.2638 -0.2484 H 0 0 0 0 0 0 -0.6472 -3.5984 2.3488 H 0 0 0 0 0 0 1.1976 -3.8547 3.9921 H 0 0 0 0 0 0 1.1003 0.4227 4.7138 H 0 0 0 0 0 0 -0.7326 0.6410 3.0657 H 0 0 0 0 0 0 2.4916 -2.9054 5.7198 H 0 0 0 0 0 0 5.2729 -1.3550 6.5753 H 0 0 0 0 0 0 4.0928 -1.1761 7.8575 H 0 0 0 0 0 0 4.2912 -6.1910 7.4781 H 0 0 0 0 0 0 6.7344 -8.6743 10.0209 H 0 0 0 0 0 0 7.8969 -6.6686 10.8536 H 0 0 0 0 0 0 9.0966 -2.9757 11.5431 H 0 0 0 0 0 0 10.3138 -1.0157 12.4305 H 0 0 0 0 0 0 9.7592 1.2740 11.6261 H 0 0 0 0 0 0 7.9724 1.5896 9.9219 H 0 0 0 0 0 0 6.7484 -0.3592 9.0265 H 0 0 0 0 0 0 4.3638 -10.6532 8.0781 H 0 0 0 0 0 0 6.0427 -10.2068 8.3557 H 0 0 0 0 0 0 4.8406 -10.0488 9.6600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 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 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 21 30 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 55 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC00906273 > 3_R_6_2_5_4 > -127.17 > 9.79305e-05 > 1 > 3_R_6_2_5_4 > 6_R_7_3_47 $$$$ ZINC00906274 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -1.3873 -0.4903 0.1438 C 0 0 0 0 0 0 -1.3251 -1.8971 -0.4681 C 0 0 0 0 0 0 0.0071 -2.6208 -0.2051 C 0 0 2 0 0 0 0.8240 -1.9942 -0.5676 H 0 0 0 0 0 0 0.0879 -3.9675 -0.9355 C 0 0 0 0 0 0 0.1800 -2.8441 1.2316 N 0 0 1 0 0 0 1.6813 -2.4962 1.9897 S 0 0 0 0 0 0 2.7456 -3.0244 1.1239 O 0 0 0 0 0 0 1.5519 -2.9229 3.3894 O 0 0 0 0 0 0 1.7260 -0.7062 1.9507 C 0 0 0 0 0 0 1.0074 0.0264 2.9131 C 0 0 0 0 0 0 1.0101 1.4344 2.8648 C 0 0 0 0 0 0 1.7306 2.1127 1.8502 C 0 0 0 0 0 0 2.4685 1.3645 0.9063 C 0 0 0 0 0 0 2.4635 -0.0437 0.9517 C 0 0 0 0 0 0 1.7869 3.5275 1.7501 N 0 0 0 0 0 0 0.9167 4.4486 2.1993 C 0 0 0 0 0 0 -0.1243 4.1834 2.7955 O 0 0 0 0 0 0 1.2622 5.9108 1.9248 C 0 0 0 0 0 0 2.6695 6.1664 0.7912 S 0 0 0 0 0 0 2.8534 7.9202 0.6378 C 0 0 0 0 0 0 3.8321 8.5079 -0.1767 C 0 0 0 0 0 0 4.7564 7.7702 -0.9477 C 0 0 0 0 0 0 5.7110 8.4326 -1.7417 C 0 0 0 0 0 0 5.7273 9.8486 -1.7533 C 0 0 0 0 0 0 4.8001 10.5736 -0.9801 C 0 0 0 0 0 0 3.8451 9.9150 -0.1856 C 0 0 0 0 0 0 2.9713 10.6214 0.5430 N 0 0 0 0 0 0 2.0792 9.9675 1.2852 C 0 0 0 0 0 0 1.9885 8.6416 1.3597 N 0 0 0 0 0 0 1.1197 10.7704 2.0847 C 0 0 0 0 0 0 1.1635 12.1866 2.0633 C 0 0 0 0 0 0 0.2535 12.9502 2.8215 C 0 0 0 0 0 0 -0.7158 12.3084 3.6141 C 0 0 0 0 0 0 -0.7740 10.9030 3.6473 C 0 0 0 0 0 0 0.1366 10.1408 2.8885 C 0 0 0 0 0 0 6.5734 7.6389 -2.4613 O 0 0 0 0 0 0 7.5534 8.2725 -3.2709 C 0 0 0 0 0 0 -1.3490 -0.5206 1.2323 H 0 0 0 0 0 0 -0.5612 0.1309 -0.2037 H 0 0 0 0 0 0 -2.3149 0.0109 -0.1337 H 0 0 0 0 0 0 -1.4728 -1.8094 -1.5457 H 0 0 0 0 0 0 -2.1599 -2.4964 -0.1010 H 0 0 0 0 0 0 -0.6994 -4.6482 -0.6101 H 0 0 0 0 0 0 -0.0065 -3.8387 -2.0140 H 0 0 0 0 0 0 1.0454 -4.4561 -0.7480 H 0 0 0 0 0 0 -0.6058 -2.5572 1.8109 H 0 0 0 0 0 0 0.4583 -0.4961 3.6829 H 0 0 0 0 0 0 0.4584 1.9755 3.6197 H 0 0 0 0 0 0 3.0361 1.8623 0.1331 H 0 0 0 0 0 0 3.0169 -0.6211 0.2251 H 0 0 0 0 0 0 2.5473 3.9173 1.2110 H 0 0 0 0 0 0 0.3819 6.4027 1.5101 H 0 0 0 0 0 0 1.4788 6.3978 2.8759 H 0 0 0 0 0 0 4.7475 6.6906 -0.9419 H 0 0 0 0 0 0 6.4400 10.4007 -2.3460 H 0 0 0 0 0 0 4.8106 11.6521 -0.9873 H 0 0 0 0 0 0 1.9008 12.6970 1.4609 H 0 0 0 0 0 0 0.3010 14.0292 2.7937 H 0 0 0 0 0 0 -1.4139 12.8933 4.1957 H 0 0 0 0 0 0 -1.5174 10.4070 4.2548 H 0 0 0 0 0 0 0.0742 9.0633 2.9283 H 0 0 0 0 0 0 8.1536 7.5118 -3.7701 H 0 0 0 0 0 0 7.0941 8.8890 -4.0448 H 0 0 0 0 0 0 8.2299 8.8850 -2.6732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 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 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 21 30 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 55 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC00906274 > 3_S_6_2_5_4 > -127.868 > 7.86847e-05 > 1 > 3_S_6_2_5_4 > 6_S_7_3_47 $$$$ ZINC00906745 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.8568 -3.7149 -0.1751 C 0 0 0 0 0 0 -0.3345 -2.2932 -0.1946 C 0 0 0 0 0 0 -0.5118 -1.4885 -1.3377 C 0 0 0 0 0 0 -0.0225 -0.1682 -1.3566 C 0 0 0 0 0 0 0.6492 0.3604 -0.2358 C 0 0 0 0 0 0 0.8277 -0.4489 0.9082 C 0 0 0 0 0 0 0.3384 -1.7694 0.9274 C 0 0 0 0 0 0 1.0995 1.6265 -0.2894 N 0 0 0 0 0 0 1.9126 2.3266 0.6921 C 0 0 0 0 0 0 1.9882 3.7913 0.4013 C 0 0 0 0 0 0 2.7700 4.3300 -0.5387 N 0 0 0 0 0 0 2.5105 5.6958 -0.5101 N 0 0 0 0 0 0 1.5797 5.8818 0.4338 C 0 0 0 0 0 0 1.2388 4.7205 1.0142 N 0 0 0 0 0 0 0.2812 4.5129 2.0321 C 0 0 0 0 0 0 -0.8738 3.7448 1.7697 C 0 0 0 0 0 0 -1.8222 3.5259 2.7875 C 0 0 0 0 0 0 -1.6207 4.0746 4.0690 C 0 0 0 0 0 0 -0.4687 4.8407 4.3341 C 0 0 0 0 0 0 0.4827 5.0582 3.3185 C 0 0 0 0 0 0 0.8626 7.4345 0.8669 S 0 0 0 0 0 0 1.7701 8.5098 -0.2989 C 0 0 0 0 0 0 1.4029 9.9926 -0.2231 C 0 0 0 0 0 0 2.0362 10.7964 -0.9028 O 0 0 0 0 0 0 0.3904 10.3175 0.5969 N 0 0 0 0 0 0 -0.1995 11.5709 0.9053 C 0 0 0 0 0 0 0.1863 12.8000 0.3219 C 0 0 0 0 0 0 -0.4588 13.9947 0.6897 C 0 0 0 0 0 0 -1.5011 13.9803 1.6463 C 0 0 0 0 0 0 -1.8802 12.7519 2.2213 C 0 0 0 0 0 0 -1.2392 11.5411 1.8602 C 0 0 0 0 0 0 -1.5675 10.3073 2.3891 O 0 0 0 0 0 0 -2.6150 10.2431 3.3456 C 0 0 0 0 0 0 -2.1856 15.1008 2.0641 O 0 0 0 0 0 0 -1.8251 16.3543 1.5018 C 0 0 0 0 0 0 -0.0951 -4.4002 -0.5476 H 0 0 0 0 0 0 -1.1263 -4.0175 0.8372 H 0 0 0 0 0 0 -1.7436 -3.8130 -0.8019 H 0 0 0 0 0 0 -1.0222 -1.8788 -2.2061 H 0 0 0 0 0 0 -0.1698 0.4321 -2.2424 H 0 0 0 0 0 0 1.3393 -0.0767 1.7822 H 0 0 0 0 0 0 0.4844 -2.3775 1.8082 H 0 0 0 0 0 0 1.0573 2.0985 -1.1836 H 0 0 0 0 0 0 1.5214 2.1728 1.6978 H 0 0 0 0 0 0 2.9238 1.9177 0.6774 H 0 0 0 0 0 0 -1.0329 3.3157 0.7901 H 0 0 0 0 0 0 -2.7039 2.9354 2.5836 H 0 0 0 0 0 0 -2.3499 3.9070 4.8490 H 0 0 0 0 0 0 -0.3143 5.2621 5.3170 H 0 0 0 0 0 0 1.3641 5.6472 3.5293 H 0 0 0 0 0 0 2.8408 8.4137 -0.1151 H 0 0 0 0 0 0 1.5895 8.1674 -1.3184 H 0 0 0 0 0 0 -0.0179 9.5363 1.0940 H 0 0 0 0 0 0 0.9745 12.8568 -0.4123 H 0 0 0 0 0 0 -0.1317 14.9091 0.2194 H 0 0 0 0 0 0 -2.6777 12.7704 2.9471 H 0 0 0 0 0 0 -3.5607 10.5882 2.9254 H 0 0 0 0 0 0 -2.7523 9.2083 3.6590 H 0 0 0 0 0 0 -2.3788 10.8281 4.2356 H 0 0 0 0 0 0 -0.7873 16.6070 1.7233 H 0 0 0 0 0 0 -1.9781 16.3657 0.4218 H 0 0 0 0 0 0 -2.4527 17.1351 1.9313 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 9 44 1 0 0 0 9 45 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 21 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 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 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 29 34 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00906745 > -0.565209 > 6.90074e-05 > 1 $$$$ ZINC00907192 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.2615 4.0784 0.2209 C 0 0 0 0 0 0 1.0626 3.3196 0.2753 O 0 0 0 0 0 0 1.1573 1.9476 0.1964 C 0 0 0 0 0 0 -0.0469 1.2207 0.2496 C 0 0 0 0 0 0 -0.0459 -0.1856 0.1761 C 0 0 0 0 0 0 1.1662 -0.9000 0.0465 C 0 0 0 0 0 0 2.3789 -0.1709 -0.0063 C 0 0 0 0 0 0 2.3751 1.2365 0.0675 C 0 0 0 0 0 0 1.1274 -2.3915 -0.0271 C 0 0 0 0 0 0 0.0772 -3.0326 0.0406 O 0 0 0 0 0 0 2.4679 -3.1155 -0.1871 C 0 0 0 0 0 0 2.3141 -4.9262 -0.3125 S 0 0 0 0 0 0 4.0312 -5.3192 -0.2769 C 0 0 0 0 0 0 5.0251 -4.4302 -0.4135 N 0 0 0 0 0 0 6.2095 -5.1578 -0.3540 N 0 0 0 0 0 0 5.8442 -6.4309 -0.1732 C 0 0 0 0 0 0 4.5114 -6.5628 -0.1386 N 0 0 0 0 0 0 3.7728 -7.7542 0.0236 C 0 0 0 0 0 0 3.7526 -8.7063 -1.0173 C 0 0 0 0 0 0 3.0195 -9.8974 -0.8688 C 0 0 0 0 0 0 2.3070 -10.1366 0.3206 C 0 0 0 0 0 0 2.3302 -9.1896 1.3633 C 0 0 0 0 0 0 3.0665 -7.9864 1.2267 C 0 0 0 0 0 0 3.1515 -7.0272 2.2141 O 0 0 0 0 0 0 2.2104 -7.0789 3.2757 C 0 0 0 0 0 0 6.7971 -7.5783 -0.0794 C 0 0 0 0 0 0 7.2459 -8.0135 -1.3929 N 0 0 0 0 0 0 7.9390 -9.1228 -1.7024 C 0 0 0 0 0 0 8.2439 -10.1068 -0.7375 C 0 0 0 0 0 0 8.9689 -11.2589 -1.0992 C 0 0 0 0 0 0 9.4013 -11.4453 -2.4351 C 0 0 0 0 0 0 9.0926 -10.4582 -3.3906 C 0 0 0 0 0 0 8.3684 -9.3060 -3.0309 C 0 0 0 0 0 0 10.1129 -12.5390 -2.8761 O 0 0 0 0 0 0 10.4479 -13.5457 -1.9323 C 0 0 0 0 0 0 2.9255 3.8346 1.0513 H 0 0 0 0 0 0 2.7883 3.9244 -0.7218 H 0 0 0 0 0 0 2.0195 5.1386 0.2933 H 0 0 0 0 0 0 -0.9834 1.7503 0.3481 H 0 0 0 0 0 0 -0.9875 -0.7157 0.2196 H 0 0 0 0 0 0 3.3324 -0.6689 -0.1031 H 0 0 0 0 0 0 3.3241 1.7486 0.0230 H 0 0 0 0 0 0 2.9714 -2.7443 -1.0795 H 0 0 0 0 0 0 3.0943 -2.8771 0.6724 H 0 0 0 0 0 0 4.3020 -8.5252 -1.9303 H 0 0 0 0 0 0 3.0042 -10.6255 -1.6672 H 0 0 0 0 0 0 1.7425 -11.0509 0.4357 H 0 0 0 0 0 0 1.7793 -9.4127 2.2639 H 0 0 0 0 0 0 2.3078 -6.1806 3.8852 H 0 0 0 0 0 0 1.1861 -7.1131 2.9014 H 0 0 0 0 0 0 2.3886 -7.9375 3.9240 H 0 0 0 0 0 0 7.6594 -7.2654 0.5107 H 0 0 0 0 0 0 6.3242 -8.4008 0.4577 H 0 0 0 0 0 0 7.1764 -7.2919 -2.0990 H 0 0 0 0 0 0 7.9313 -9.9969 0.2893 H 0 0 0 0 0 0 9.1804 -11.9852 -0.3303 H 0 0 0 0 0 0 9.4168 -10.5882 -4.4125 H 0 0 0 0 0 0 8.1478 -8.5687 -3.7885 H 0 0 0 0 0 0 11.0757 -13.1497 -1.1329 H 0 0 0 0 0 0 9.5552 -14.0003 -1.5006 H 0 0 0 0 0 0 11.0099 -14.3344 -2.4322 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 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 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 45 1 0 0 0 20 21 1 0 0 0 20 46 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 1 0 0 0 24 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 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00907192 > 19.0238 > 8.30981e-05 > 1 $$$$ ZINC00907204 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -5.4583 -3.2591 0.4844 C 0 0 0 0 0 0 -4.4073 -3.3663 -0.6011 C 0 0 0 0 0 0 -4.7942 -3.3952 -1.9555 C 0 0 0 0 0 0 -3.8180 -3.5022 -2.9635 C 0 0 0 0 0 0 -2.4535 -3.5736 -2.6240 C 0 0 0 0 0 0 -2.0541 -3.5286 -1.2671 C 0 0 0 0 0 0 -3.0408 -3.4429 -0.2623 C 0 0 0 0 0 0 -0.7009 -3.6009 -0.8446 N 0 0 0 0 0 0 0.4256 -3.3324 -1.5270 C 0 0 0 0 0 0 0.4628 -2.9357 -2.6889 O 0 0 0 0 0 0 1.7274 -3.5558 -0.7601 C 0 0 0 0 0 0 1.6436 -2.9822 0.9651 S 0 0 0 0 0 0 2.1091 -1.3155 0.6489 C 0 0 0 0 0 0 3.3603 -0.9280 0.3824 N 0 0 0 0 0 0 3.3027 0.4480 0.1849 N 0 0 0 0 0 0 2.0155 0.7864 0.3429 C 0 0 0 0 0 0 1.2616 -0.2786 0.6484 N 0 0 0 0 0 0 -0.1321 -0.3016 0.8653 C 0 0 0 0 0 0 -0.6343 -0.5386 2.1619 C 0 0 0 0 0 0 -2.0231 -0.5535 2.3868 C 0 0 0 0 0 0 -2.9080 -0.3290 1.3160 C 0 0 0 0 0 0 -2.4079 -0.0957 0.0201 C 0 0 0 0 0 0 -1.0118 -0.0825 -0.2193 C 0 0 0 0 0 0 -0.4486 0.1416 -1.4567 O 0 0 0 0 0 0 -1.2916 0.0952 -2.5979 C 0 0 0 0 0 0 1.4778 2.1793 0.2128 C 0 0 0 0 0 0 2.5183 3.1892 0.3143 N 0 0 0 0 0 0 2.3913 4.5250 0.2501 C 0 0 0 0 0 0 1.1298 5.1455 0.1273 C 0 0 0 0 0 0 1.0298 6.5489 0.0622 C 0 0 0 0 0 0 2.1934 7.3550 0.1193 C 0 0 0 0 0 0 3.4476 6.7262 0.2420 C 0 0 0 0 0 0 3.5493 5.3237 0.3069 C 0 0 0 0 0 0 2.1886 8.7312 0.0628 O 0 0 0 0 0 0 0.9390 9.3920 -0.0701 C 0 0 0 0 0 0 -6.2550 -2.5782 0.1833 H 0 0 0 0 0 0 -5.8979 -4.2376 0.6794 H 0 0 0 0 0 0 -5.0291 -2.8845 1.4140 H 0 0 0 0 0 0 -5.8391 -3.3428 -2.2269 H 0 0 0 0 0 0 -4.1142 -3.5337 -4.0019 H 0 0 0 0 0 0 -1.7295 -3.6650 -3.4202 H 0 0 0 0 0 0 -2.7498 -3.4172 0.7780 H 0 0 0 0 0 0 -0.5501 -3.8213 0.1283 H 0 0 0 0 0 0 2.5529 -3.0667 -1.2799 H 0 0 0 0 0 0 1.9456 -4.6233 -0.7641 H 0 0 0 0 0 0 0.0452 -0.7068 2.9854 H 0 0 0 0 0 0 -2.4082 -0.7333 3.3805 H 0 0 0 0 0 0 -3.9754 -0.3402 1.4847 H 0 0 0 0 0 0 -3.1165 0.0646 -0.7782 H 0 0 0 0 0 0 -1.8654 -0.8303 -2.6381 H 0 0 0 0 0 0 -1.9754 0.9442 -2.6204 H 0 0 0 0 0 0 -0.6784 0.1384 -3.4980 H 0 0 0 0 0 0 0.9764 2.2695 -0.7515 H 0 0 0 0 0 0 0.7330 2.3482 0.9913 H 0 0 0 0 0 0 3.4481 2.7827 0.3310 H 0 0 0 0 0 0 0.2256 4.5585 0.0804 H 0 0 0 0 0 0 0.0465 6.9818 -0.0320 H 0 0 0 0 0 0 4.3426 7.3287 0.2863 H 0 0 0 0 0 0 4.5254 4.8708 0.4006 H 0 0 0 0 0 0 0.4334 9.1066 -0.9936 H 0 0 0 0 0 0 0.2865 9.1853 0.7792 H 0 0 0 0 0 0 1.1037 10.4689 -0.1043 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 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 12 1 0 0 0 11 44 1 0 0 0 11 45 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 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 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 24 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00907204 > -6.24954 > 6.40235e-05 > 1 $$$$ ZINC00907222 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.6538 16.2545 0.7595 C 0 0 0 0 0 0 3.9809 15.6554 0.3214 C 0 0 0 0 0 0 5.1088 16.4944 0.2121 C 0 0 0 0 0 0 6.3515 15.9661 -0.1794 C 0 0 0 0 0 0 6.4703 14.5961 -0.4732 C 0 0 0 0 0 0 5.3511 13.7438 -0.3749 C 0 0 0 0 0 0 4.1004 14.2734 0.0359 C 0 0 0 0 0 0 3.0186 13.4865 0.1664 N 0 0 0 0 0 0 2.8977 12.5094 1.2365 C 0 0 0 0 0 0 1.6037 11.7674 1.1725 C 0 0 0 0 0 0 0.4960 12.1267 1.8288 N 0 0 0 0 0 0 -0.4774 11.2024 1.4617 N 0 0 0 0 0 0 0.1120 10.3664 0.6001 C 0 0 0 0 0 0 1.3917 10.6983 0.3919 N 0 0 0 0 0 0 2.3243 10.0543 -0.4482 C 0 0 0 0 0 0 2.1979 10.1720 -1.8481 C 0 0 0 0 0 0 3.1240 9.5369 -2.6951 C 0 0 0 0 0 0 4.1792 8.7885 -2.1421 C 0 0 0 0 0 0 4.3112 8.6758 -0.7447 C 0 0 0 0 0 0 3.3803 9.3043 0.1196 C 0 0 0 0 0 0 3.4372 9.2294 1.4954 O 0 0 0 0 0 0 4.5148 8.5234 2.0914 C 0 0 0 0 0 0 -0.7004 9.0135 -0.1807 S 0 0 0 0 0 0 -1.0411 8.0600 1.3311 C 0 0 0 0 0 0 0.1795 7.3005 1.8485 C 0 0 0 0 0 0 0.3951 7.2504 3.0563 O 0 0 0 0 0 0 0.9420 6.7159 0.9078 N 0 0 0 0 0 0 2.1104 5.9186 1.0487 C 0 0 0 0 0 0 2.4963 5.2941 2.2596 C 0 0 0 0 0 0 3.6687 4.5153 2.3146 C 0 0 0 0 0 0 4.4654 4.3486 1.1662 C 0 0 0 0 0 0 4.0827 4.9580 -0.0439 C 0 0 0 0 0 0 2.9057 5.7285 -0.1019 C 0 0 0 0 0 0 4.8484 4.8136 -1.1633 O 0 0 0 0 0 0 5.5200 12.2803 -0.7498 C 0 0 0 0 0 0 2.2818 15.7470 1.6503 H 0 0 0 0 0 0 2.7522 17.3139 0.9962 H 0 0 0 0 0 0 1.9121 16.1547 -0.0331 H 0 0 0 0 0 0 5.0280 17.5489 0.4319 H 0 0 0 0 0 0 7.2129 16.6132 -0.2603 H 0 0 0 0 0 0 7.4267 14.2026 -0.7844 H 0 0 0 0 0 0 2.1521 13.9979 0.0786 H 0 0 0 0 0 0 2.9506 13.0252 2.1963 H 0 0 0 0 0 0 3.7255 11.8039 1.2236 H 0 0 0 0 0 0 1.3915 10.7526 -2.2728 H 0 0 0 0 0 0 3.0256 9.6259 -3.7676 H 0 0 0 0 0 0 4.8894 8.2945 -2.7900 H 0 0 0 0 0 0 5.1287 8.0845 -0.3614 H 0 0 0 0 0 0 4.4067 8.5544 3.1755 H 0 0 0 0 0 0 4.5249 7.4750 1.7943 H 0 0 0 0 0 0 5.4738 8.9781 1.8400 H 0 0 0 0 0 0 -1.8280 7.3367 1.1194 H 0 0 0 0 0 0 -1.4250 8.7186 2.1116 H 0 0 0 0 0 0 0.6659 6.9349 -0.0380 H 0 0 0 0 0 0 1.9071 5.3943 3.1592 H 0 0 0 0 0 0 3.9549 4.0455 3.2443 H 0 0 0 0 0 0 5.3638 3.7522 1.2276 H 0 0 0 0 0 0 2.6298 6.1911 -1.0386 H 0 0 0 0 0 0 5.5710 4.2142 -1.0556 H 0 0 0 0 0 0 4.6294 11.8999 -1.2494 H 0 0 0 0 0 0 6.3575 12.1460 -1.4339 H 0 0 0 0 0 0 5.7077 11.6774 0.1378 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 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 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 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 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 45 1 0 0 0 17 18 1 0 0 0 17 46 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 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00907222 > -12.346 > 0.000127194 > 1 $$$$ ZINC00907372 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.2065 -3.8085 0.4283 C 0 0 0 0 0 0 0.6594 -2.3667 0.3260 C 0 0 0 0 0 0 0.3522 -1.6067 -0.8202 C 0 0 0 0 0 0 0.7773 -0.2677 -0.9164 C 0 0 0 0 0 0 1.5138 0.3245 0.1294 C 0 0 0 0 0 0 1.8225 -0.4401 1.2765 C 0 0 0 0 0 0 1.3974 -1.7792 1.3731 C 0 0 0 0 0 0 1.8997 1.6066 0.0031 N 0 0 0 0 0 0 2.7604 2.3710 0.8918 C 0 0 0 0 0 0 2.7388 3.8287 0.5600 C 0 0 0 0 0 0 3.4051 4.3763 -0.4604 N 0 0 0 0 0 0 3.0821 5.7287 -0.4417 N 0 0 0 0 0 0 2.2319 5.8978 0.5782 C 0 0 0 0 0 0 2.0035 4.7393 1.2160 N 0 0 0 0 0 0 1.1543 4.5157 2.3223 C 0 0 0 0 0 0 0.0135 3.6970 2.1830 C 0 0 0 0 0 0 -0.8249 3.4604 3.2888 C 0 0 0 0 0 0 -0.5281 4.0403 4.5394 C 0 0 0 0 0 0 0.6111 4.8596 4.6786 C 0 0 0 0 0 0 1.4522 5.0949 3.5741 C 0 0 0 0 0 0 -1.4330 3.7871 5.7274 C 0 0 0 0 0 0 1.4795 7.4280 1.0351 S 0 0 0 0 0 0 2.2222 8.5061 -0.2403 C 0 0 0 0 0 0 1.7839 9.9699 -0.1780 C 0 0 0 0 0 0 2.2460 10.7626 -0.9940 O 0 0 0 0 0 0 0.8947 10.2896 0.7790 N 0 0 0 0 0 0 0.2933 11.5381 1.0948 C 0 0 0 0 0 0 -0.8206 11.5146 1.9595 C 0 0 0 0 0 0 -1.4675 12.7089 2.3334 C 0 0 0 0 0 0 -1.0057 13.9565 1.8521 C 0 0 0 0 0 0 0.1167 13.9788 0.9946 C 0 0 0 0 0 0 0.7633 12.7851 0.6196 C 0 0 0 0 0 0 -1.6627 15.2428 2.2254 C 0 0 0 0 0 0 -1.2711 16.3432 1.8407 O 0 0 0 0 0 0 -2.8862 15.1789 3.1331 C 0 0 0 0 0 0 0.9670 -4.4716 0.0153 H 0 0 0 0 0 0 0.0325 -4.0898 1.4673 H 0 0 0 0 0 0 -0.7218 -3.9655 -0.1217 H 0 0 0 0 0 0 -0.2093 -2.0460 -1.6319 H 0 0 0 0 0 0 0.5305 0.2974 -1.8031 H 0 0 0 0 0 0 2.3864 -0.0188 2.0943 H 0 0 0 0 0 0 1.6430 -2.3524 2.2551 H 0 0 0 0 0 0 1.7615 2.0479 -0.8970 H 0 0 0 0 0 0 2.4661 2.2279 1.9316 H 0 0 0 0 0 0 3.7851 2.0090 0.7977 H 0 0 0 0 0 0 -0.2181 3.2414 1.2302 H 0 0 0 0 0 0 -1.6949 2.8301 3.1711 H 0 0 0 0 0 0 0.8455 5.3102 5.6325 H 0 0 0 0 0 0 2.3246 5.7218 3.6912 H 0 0 0 0 0 0 -2.2265 4.5340 5.7622 H 0 0 0 0 0 0 -1.8929 2.8004 5.6634 H 0 0 0 0 0 0 -0.8738 3.8359 6.6623 H 0 0 0 0 0 0 3.3086 8.4714 -0.1517 H 0 0 0 0 0 0 1.9708 8.1192 -1.2285 H 0 0 0 0 0 0 0.5947 9.4953 1.3255 H 0 0 0 0 0 0 -1.1943 10.5755 2.3415 H 0 0 0 0 0 0 -2.3195 12.6450 2.9935 H 0 0 0 0 0 0 0.4923 14.9201 0.6170 H 0 0 0 0 0 0 1.6229 12.8568 -0.0298 H 0 0 0 0 0 0 -2.6233 14.7374 4.0937 H 0 0 0 0 0 0 -3.2726 16.1824 3.3102 H 0 0 0 0 0 0 -3.6728 14.5853 2.6684 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 9 44 1 0 0 0 9 45 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 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 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00907372 > 6.70435 > 8.94761e-05 > 1 $$$$ ZINC00907376 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.2110 -4.6756 -0.2343 C 0 0 0 0 0 0 -0.3685 -3.1747 -0.1048 C 0 0 0 0 0 0 -1.4754 -2.5256 -0.6877 C 0 0 0 0 0 0 -1.6233 -1.1305 -0.5647 C 0 0 0 0 0 0 -0.6688 -0.3720 0.1420 C 0 0 0 0 0 0 0.4387 -1.0244 0.7274 C 0 0 0 0 0 0 0.5870 -2.4196 0.6047 C 0 0 0 0 0 0 -0.8390 0.9577 0.2411 N 0 0 0 0 0 0 0.0094 1.9271 0.9128 C 0 0 0 0 0 0 -0.5149 3.3273 0.8051 C 0 0 0 0 0 0 -1.6356 3.6837 0.1633 N 0 0 0 0 0 0 -1.7408 5.0623 0.3211 N 0 0 0 0 0 0 -0.6791 5.4386 1.0441 C 0 0 0 0 0 0 0.0918 4.3867 1.3547 N 0 0 0 0 0 0 1.2864 4.3855 2.1006 C 0 0 0 0 0 0 1.2374 4.3941 3.5097 C 0 0 0 0 0 0 2.4327 4.3798 4.2540 C 0 0 0 0 0 0 3.6783 4.3544 3.5930 C 0 0 0 0 0 0 3.7242 4.3477 2.1834 C 0 0 0 0 0 0 2.5303 4.3621 1.4370 C 0 0 0 0 0 0 4.9634 4.3427 4.3948 C 0 0 0 0 0 0 -0.3067 7.0897 1.5416 S 0 0 0 0 0 0 -1.7141 7.9492 0.7540 C 0 0 0 0 0 0 -1.7364 9.4639 0.9619 C 0 0 0 0 0 0 -2.5608 10.1371 0.3495 O 0 0 0 0 0 0 -0.8222 9.9689 1.8084 N 0 0 0 0 0 0 -0.5976 11.3158 2.1972 C 0 0 0 0 0 0 0.6833 11.6428 2.6870 C 0 0 0 0 0 0 0.9707 12.9538 3.1081 C 0 0 0 0 0 0 -0.0239 13.9482 3.0533 C 0 0 0 0 0 0 -1.3203 13.6366 2.5788 C 0 0 0 0 0 0 -1.5985 12.3156 2.1583 C 0 0 0 0 0 0 -2.4049 14.6582 2.5259 C 0 0 0 0 0 0 -3.5693 14.4039 2.2247 O 0 0 0 0 0 0 -2.0393 16.0992 2.8651 C 0 0 0 0 0 0 -0.6439 -5.0332 -1.1691 H 0 0 0 0 0 0 0.8415 -4.9600 -0.2216 H 0 0 0 0 0 0 -0.7135 -5.1790 0.5919 H 0 0 0 0 0 0 -2.2169 -3.0924 -1.2314 H 0 0 0 0 0 0 -2.4779 -0.6504 -1.0187 H 0 0 0 0 0 0 1.1847 -0.4699 1.2756 H 0 0 0 0 0 0 1.4379 -2.9058 1.0589 H 0 0 0 0 0 0 -1.6507 1.3839 -0.1941 H 0 0 0 0 0 0 0.0954 1.6652 1.9681 H 0 0 0 0 0 0 1.0102 1.8926 0.4808 H 0 0 0 0 0 0 0.2863 4.4131 4.0227 H 0 0 0 0 0 0 2.3882 4.3894 5.3338 H 0 0 0 0 0 0 4.6745 4.3334 1.6687 H 0 0 0 0 0 0 2.5731 4.3584 0.3570 H 0 0 0 0 0 0 5.2960 5.3629 4.5878 H 0 0 0 0 0 0 4.8215 3.8409 5.3526 H 0 0 0 0 0 0 5.7547 3.8196 3.8568 H 0 0 0 0 0 0 -1.6990 7.7525 -0.3187 H 0 0 0 0 0 0 -2.6484 7.5398 1.1396 H 0 0 0 0 0 0 -0.1707 9.2810 2.1577 H 0 0 0 0 0 0 1.4592 10.8926 2.7359 H 0 0 0 0 0 0 1.9573 13.1966 3.4755 H 0 0 0 0 0 0 0.2265 14.9441 3.3875 H 0 0 0 0 0 0 -2.5952 12.0808 1.8106 H 0 0 0 0 0 0 -1.2291 16.4463 2.2247 H 0 0 0 0 0 0 -2.9007 16.7488 2.7109 H 0 0 0 0 0 0 -1.7321 16.1773 3.9073 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 9 44 1 0 0 0 9 45 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 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 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00907376 > 3.01894 > 9.70183e-05 > 1 $$$$ ZINC00907706 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.8324 -5.6361 -1.7978 C 0 0 0 0 0 0 -0.2002 -4.3247 -1.3285 C 0 0 0 0 0 0 -0.4329 -3.3364 -2.3213 O 0 0 0 0 0 0 0.0591 -2.0672 -2.1096 C 0 0 0 0 0 0 -0.1793 -1.1156 -3.1198 C 0 0 0 0 0 0 0.2852 0.2068 -2.9908 C 0 0 0 0 0 0 0.9989 0.6003 -1.8425 C 0 0 0 0 0 0 1.2430 -0.3467 -0.8245 C 0 0 0 0 0 0 0.7777 -1.6696 -0.9556 C 0 0 0 0 0 0 1.4242 1.8721 -1.7488 N 0 0 0 0 0 0 2.2640 2.4595 -0.7169 C 0 0 0 0 0 0 2.2967 3.9510 -0.8158 C 0 0 0 0 0 0 3.0287 4.6285 -1.7046 N 0 0 0 0 0 0 2.7405 5.9714 -1.4880 N 0 0 0 0 0 0 1.8438 6.0077 -0.4950 C 0 0 0 0 0 0 1.5518 4.7721 -0.0599 N 0 0 0 0 0 0 0.6394 4.4079 0.9549 C 0 0 0 0 0 0 -0.5160 3.6640 0.6322 C 0 0 0 0 0 0 -1.4199 3.2898 1.6451 C 0 0 0 0 0 0 -1.1729 3.6584 2.9819 C 0 0 0 0 0 0 -0.0198 4.3992 3.3071 C 0 0 0 0 0 0 0.8872 4.7721 2.2961 C 0 0 0 0 0 0 1.1087 7.4722 0.1612 S 0 0 0 0 0 0 1.9819 8.7137 -0.8560 C 0 0 0 0 0 0 1.5917 10.1631 -0.5647 C 0 0 0 0 0 0 2.2683 11.0699 -1.0422 O 0 0 0 0 0 0 0.5132 10.3476 0.2173 N 0 0 0 0 0 0 -0.0941 11.5511 0.6696 C 0 0 0 0 0 0 0.1319 12.8155 0.0812 C 0 0 0 0 0 0 -0.5261 13.9548 0.5773 C 0 0 0 0 0 0 -1.4222 13.8584 1.6631 C 0 0 0 0 0 0 -1.6569 12.5908 2.2675 C 0 0 0 0 0 0 -0.9940 11.4543 1.7495 C 0 0 0 0 0 0 -2.5722 12.4051 3.4136 N 0 3 0 0 0 0 -3.2012 11.3529 3.4705 O 0 0 0 0 0 0 -2.6406 13.2820 4.2681 O 0 5 0 0 0 0 -2.1212 15.1268 2.1286 C 0 0 0 0 0 0 -1.9059 -5.5194 -1.9473 H 0 0 0 0 0 0 -0.3964 -5.9625 -2.7421 H 0 0 0 0 0 0 -0.6791 -6.4284 -1.0652 H 0 0 0 0 0 0 0.8709 -4.4677 -1.1767 H 0 0 0 0 0 0 -0.6445 -4.0227 -0.3787 H 0 0 0 0 0 0 -0.7256 -1.4064 -4.0048 H 0 0 0 0 0 0 0.0845 0.9115 -3.7841 H 0 0 0 0 0 0 1.7877 -0.0796 0.0676 H 0 0 0 0 0 0 0.9866 -2.3605 -0.1541 H 0 0 0 0 0 0 1.3348 2.4556 -2.5711 H 0 0 0 0 0 0 1.9189 2.1664 0.2747 H 0 0 0 0 0 0 3.2819 2.0826 -0.8248 H 0 0 0 0 0 0 -0.7097 3.3726 -0.3909 H 0 0 0 0 0 0 -2.3029 2.7190 1.3953 H 0 0 0 0 0 0 -1.8684 3.3721 3.7584 H 0 0 0 0 0 0 0.1689 4.6815 4.3329 H 0 0 0 0 0 0 1.7701 5.3399 2.5533 H 0 0 0 0 0 0 3.0568 8.6101 -0.7026 H 0 0 0 0 0 0 1.7899 8.5162 -1.9112 H 0 0 0 0 0 0 0.1225 9.4837 0.5668 H 0 0 0 0 0 0 0.7983 12.9379 -0.7600 H 0 0 0 0 0 0 -0.3386 14.9095 0.1068 H 0 0 0 0 0 0 -1.1796 10.4934 2.2077 H 0 0 0 0 0 0 -1.7121 15.4590 3.0834 H 0 0 0 0 0 0 -1.9948 15.9387 1.4118 H 0 0 0 0 0 0 -3.1923 14.9608 2.2486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 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 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 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 54 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 37 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC00907706 > 14.036 > 8.91201e-05 > 1 $$$$ ZINC00911889 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 3.1442 5.2614 -0.3112 C 0 0 0 0 0 0 1.6708 5.6669 -0.2472 C 0 0 0 0 0 0 0.8908 4.4889 -0.1059 O 0 0 0 0 0 0 -0.4767 4.6171 0.0007 C 0 0 0 0 0 0 -1.1729 5.8519 -0.0679 C 0 0 0 0 0 0 -2.5773 5.8907 0.0500 C 0 0 0 0 0 0 -3.2939 4.6934 0.2352 C 0 0 0 0 0 0 -2.6135 3.4675 0.3023 C 0 0 0 0 0 0 -1.2111 3.4284 0.1878 C 0 0 0 0 0 0 -3.4254 2.2698 0.4961 C 0 0 0 0 0 0 -4.7742 2.3043 0.6063 C 0 0 0 0 0 0 -5.4803 3.6022 0.5279 C 0 0 0 0 0 0 -6.6949 3.7641 0.5926 O 0 0 0 0 0 0 -4.7033 4.6915 0.3579 N 0 0 0 0 0 0 -5.1912 5.5708 0.3116 H 0 0 0 0 0 0 -5.5441 0.9978 0.8352 C 0 0 1 0 0 0 -4.8198 0.2214 0.6076 H 0 0 0 0 0 0 -5.9113 0.7817 2.2831 C 0 0 0 0 0 0 -6.6442 1.5931 3.0384 N 0 0 0 0 0 0 -6.6873 0.9646 4.2667 N 0 0 0 0 0 0 -6.0217 -0.1522 4.2484 N 0 0 0 0 0 0 -5.5171 -0.2854 2.9969 N 0 0 0 0 0 0 -4.7140 -1.4474 2.6491 C 0 0 0 0 0 0 -3.2892 -1.0645 2.2718 C 0 0 0 0 0 0 -2.7292 -1.5170 1.0585 C 0 0 0 0 0 0 -1.4297 -1.1228 0.6832 C 0 0 0 0 0 0 -0.6688 -0.2700 1.5210 C 0 0 0 0 0 0 -1.2264 0.1563 2.7420 C 0 0 0 0 0 0 -2.5240 -0.2366 3.1197 C 0 0 0 0 0 0 0.5951 0.1866 1.2219 O 0 0 0 0 0 0 1.1360 -0.1220 -0.0540 C 0 0 0 0 0 0 -6.5993 0.7037 -0.1415 N 0 0 0 0 0 0 -8.0221 0.8225 0.2000 C 0 0 0 0 0 0 -8.7946 0.7224 -1.1308 C 0 0 0 0 0 0 -7.6763 0.5350 -2.1137 C 0 0 0 0 0 0 -6.4464 0.5454 -1.4664 C 0 0 0 0 0 0 -5.2495 0.4062 -2.1952 C 0 0 0 0 0 0 -5.3295 0.2514 -3.5971 C 0 0 0 0 0 0 -6.5854 0.2384 -4.2495 C 0 0 0 0 0 0 -7.7781 0.3826 -3.5074 C 0 0 0 0 0 0 3.4426 4.7351 0.5958 H 0 0 0 0 0 0 3.3303 4.6008 -1.1582 H 0 0 0 0 0 0 3.7863 6.1356 -0.4190 H 0 0 0 0 0 0 1.3965 6.1983 -1.1598 H 0 0 0 0 0 0 1.5106 6.3346 0.6008 H 0 0 0 0 0 0 -0.6517 6.7859 -0.2102 H 0 0 0 0 0 0 -3.0921 6.8387 -0.0025 H 0 0 0 0 0 0 -0.6871 2.4856 0.2476 H 0 0 0 0 0 0 -2.8968 1.3326 0.5602 H 0 0 0 0 0 0 -4.6881 -2.1366 3.4944 H 0 0 0 0 0 0 -5.2077 -1.9672 1.8273 H 0 0 0 0 0 0 -3.2967 -2.1596 0.4001 H 0 0 0 0 0 0 -1.0394 -1.4844 -0.2558 H 0 0 0 0 0 0 -0.6530 0.8026 3.3910 H 0 0 0 0 0 0 -2.9329 0.1155 4.0572 H 0 0 0 0 0 0 2.1102 0.3561 -0.1559 H 0 0 0 0 0 0 1.2812 -1.1961 -0.1756 H 0 0 0 0 0 0 0.5005 0.2518 -0.8581 H 0 0 0 0 0 0 -8.3151 0.0216 0.8798 H 0 0 0 0 0 0 -8.2304 1.7703 0.6980 H 0 0 0 0 0 0 -9.4776 -0.1269 -1.1468 H 0 0 0 0 0 0 -9.3468 1.6374 -1.3466 H 0 0 0 0 0 0 -4.2885 0.4183 -1.7047 H 0 0 0 0 0 0 -4.4241 0.1450 -4.1761 H 0 0 0 0 0 0 -6.6329 0.1221 -5.3228 H 0 0 0 0 0 0 -8.7411 0.3815 -3.9964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 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 48 1 0 0 0 10 11 2 0 0 0 10 49 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 18 1 0 0 0 16 32 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 24 1 0 0 0 23 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 30 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 36 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 M END > ZINC00911889 > 16_S_32_18_11_17 > 37.4058 > 9.81246e-05 > 1 > 16_S_32_18_11_17 $$$$ ZINC00912438 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 -8.5951 8.3328 -3.3645 C 0 0 0 0 0 0 -9.1941 7.9751 -2.1278 O 0 0 0 0 0 0 -8.3642 7.7248 -1.0575 C 0 0 0 0 0 0 -8.9636 7.2170 0.1118 C 0 0 0 0 0 0 -8.1865 6.8995 1.2420 C 0 0 0 0 0 0 -6.7896 7.0884 1.2160 C 0 0 0 0 0 0 -6.1859 7.6297 0.0626 C 0 0 0 0 0 0 -6.9642 7.9401 -1.0686 C 0 0 0 0 0 0 -5.9419 6.6929 2.4131 C 0 0 0 0 0 0 -6.0018 5.2631 2.6766 N 0 0 0 0 0 0 -5.4816 4.2019 2.0361 C 0 0 0 0 0 0 -5.7942 3.0816 2.6788 N 0 0 0 0 0 0 -6.5455 3.5061 3.7556 N 0 0 0 0 0 0 -6.6690 4.8000 3.7627 N 0 0 0 0 0 0 -4.6465 4.3085 0.7815 C 0 0 1 0 0 0 -4.1573 5.2775 0.8660 H 0 0 0 0 0 0 -3.4918 3.2982 0.7320 C 0 0 0 0 0 0 -2.2341 3.6990 1.0361 C 0 0 0 0 0 0 -1.0878 2.7899 1.0219 C 0 0 0 0 0 0 0.2207 3.2051 1.3289 C 0 0 0 0 0 0 1.2909 2.2748 1.2970 C 0 0 0 0 0 0 1.0357 0.9246 0.9545 C 0 0 0 0 0 0 -0.2879 0.5177 0.6471 C 0 0 0 0 0 0 -1.3391 1.4524 0.6824 C 0 0 0 0 0 0 -2.6669 1.0711 0.3772 N 0 0 0 0 0 0 -2.8501 0.1107 0.1364 H 0 0 0 0 0 0 -3.7414 1.8848 0.3691 C 0 0 0 0 0 0 -4.8260 1.4032 0.0575 O 0 0 0 0 0 0 2.1185 0.0694 0.9407 O 0 0 0 0 0 0 1.9018 -1.2972 0.6241 C 0 0 0 0 0 0 2.5984 2.6084 1.5847 O 0 0 0 0 0 0 2.8926 3.9447 1.9616 C 0 0 0 0 0 0 -5.4031 4.4291 -0.4698 N 0 0 0 0 0 0 -6.7790 3.9302 -0.5932 C 0 0 0 0 0 0 -7.2051 4.1986 -2.0503 C 0 0 0 0 0 0 -5.9619 4.8182 -2.6175 C 0 0 0 0 0 0 -4.9699 4.9069 -1.6476 C 0 0 0 0 0 0 -3.7118 5.4585 -1.9561 C 0 0 0 0 0 0 -3.4842 5.9213 -3.2714 C 0 0 0 0 0 0 -4.5000 5.8309 -4.2528 C 0 0 0 0 0 0 -5.7567 5.2734 -3.9311 C 0 0 0 0 0 0 -9.3693 8.4253 -4.1259 H 0 0 0 0 0 0 -8.0842 9.2939 -3.2955 H 0 0 0 0 0 0 -7.8901 7.5713 -3.7016 H 0 0 0 0 0 0 -10.0312 7.0537 0.1337 H 0 0 0 0 0 0 -8.6651 6.4884 2.1201 H 0 0 0 0 0 0 -5.1173 7.7791 0.0200 H 0 0 0 0 0 0 -6.4581 8.3253 -1.9402 H 0 0 0 0 0 0 -6.2931 7.2352 3.2921 H 0 0 0 0 0 0 -4.9009 6.9786 2.2648 H 0 0 0 0 0 0 -2.0410 4.7247 1.3096 H 0 0 0 0 0 0 0.3841 4.2393 1.5863 H 0 0 0 0 0 0 -0.5123 -0.5035 0.3826 H 0 0 0 0 0 0 2.8515 -1.8302 0.6685 H 0 0 0 0 0 0 1.2258 -1.7700 1.3378 H 0 0 0 0 0 0 1.5056 -1.4150 -0.3853 H 0 0 0 0 0 0 3.9597 4.0323 2.1658 H 0 0 0 0 0 0 2.6520 4.6466 1.1622 H 0 0 0 0 0 0 2.3594 4.2300 2.8694 H 0 0 0 0 0 0 -6.8252 2.8647 -0.3661 H 0 0 0 0 0 0 -7.4455 4.4424 0.1004 H 0 0 0 0 0 0 -8.0438 4.8930 -2.1075 H 0 0 0 0 0 0 -7.4581 3.2781 -2.5767 H 0 0 0 0 0 0 -2.9327 5.5293 -1.2137 H 0 0 0 0 0 0 -2.5254 6.3452 -3.5310 H 0 0 0 0 0 0 -4.3120 6.1860 -5.2559 H 0 0 0 0 0 0 -6.5385 5.1961 -4.6723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 9 50 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 15 17 1 0 0 0 15 33 1 0 0 0 17 27 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 53 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 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 37 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 40 2 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 M END > ZINC00912438 > 15_R_33_11_17_16 > 48.3974 > 9.47989e-05 > 1 > 15_R_33_11_17_16 $$$$ ZINC00912438 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 -8.2595 8.4120 -3.4085 C 0 0 0 0 0 0 -8.8614 8.0813 -2.1655 O 0 0 0 0 0 0 -8.0347 7.7881 -1.1040 C 0 0 0 0 0 0 -8.6530 7.3583 0.0865 C 0 0 0 0 0 0 -7.8849 7.0035 1.2116 C 0 0 0 0 0 0 -6.4779 7.0746 1.1587 C 0 0 0 0 0 0 -5.8516 7.5402 -0.0161 C 0 0 0 0 0 0 -6.6221 7.8874 -1.1422 C 0 0 0 0 0 0 -5.6494 6.6209 2.3489 C 0 0 0 0 0 0 -5.7638 5.1858 2.5590 N 0 0 0 0 0 0 -5.3738 4.1332 1.8218 C 0 0 0 0 0 0 -5.7067 2.9963 2.4207 N 0 0 0 0 0 0 -6.3235 3.4033 3.5875 N 0 0 0 0 0 0 -6.3584 4.7010 3.6766 N 0 0 0 0 0 0 -4.6719 4.2479 0.4921 C 0 0 1 0 0 0 -4.2589 5.2550 0.4547 H 0 0 0 0 0 0 -3.4460 3.3275 0.4367 C 0 0 0 0 0 0 -2.2496 3.7572 1.0457 C 0 0 0 0 0 0 -1.1278 2.9076 1.0460 C 0 0 0 0 0 0 0.0791 3.3182 1.6446 C 0 0 0 0 0 0 1.2057 2.4606 1.6412 C 0 0 0 0 0 0 1.1094 1.1884 1.0325 C 0 0 0 0 0 0 -0.1124 0.7921 0.4381 C 0 0 0 0 0 0 -1.2376 1.6347 0.4374 C 0 0 0 0 0 0 -2.3823 1.2252 -0.1405 N 0 0 0 0 0 0 -5.1668 2.2943 -0.8797 H 0 0 0 0 0 0 -3.4581 2.0329 -0.1344 C 0 0 0 0 0 0 -4.5715 1.5634 -0.7515 O 0 0 0 0 0 0 2.2379 0.3950 1.0561 O 0 0 0 0 0 0 2.1656 -0.9021 0.4845 C 0 0 0 0 0 0 2.4188 2.7946 2.2042 O 0 0 0 0 0 0 2.5402 4.0374 2.8783 C 0 0 0 0 0 0 -5.5575 4.1783 -0.6797 N 0 0 0 0 0 0 -6.9883 3.8538 -0.5693 C 0 0 0 0 0 0 -7.5906 4.0685 -1.9723 C 0 0 0 0 0 0 -6.3905 4.5284 -2.7455 C 0 0 0 0 0 0 -5.2625 4.5632 -1.9340 C 0 0 0 0 0 0 -4.0200 4.9796 -2.4488 C 0 0 0 0 0 0 -3.9479 5.3582 -3.8077 C 0 0 0 0 0 0 -5.1003 5.3208 -4.6281 C 0 0 0 0 0 0 -6.3406 4.9021 -4.0992 C 0 0 0 0 0 0 -9.0378 8.5643 -4.1561 H 0 0 0 0 0 0 -7.6844 9.3361 -3.3386 H 0 0 0 0 0 0 -7.6125 7.6094 -3.7652 H 0 0 0 0 0 0 -9.7301 7.2861 0.1291 H 0 0 0 0 0 0 -8.3809 6.6533 2.1064 H 0 0 0 0 0 0 -4.7757 7.6092 -0.0782 H 0 0 0 0 0 0 -6.1033 8.2134 -2.0306 H 0 0 0 0 0 0 -5.9876 7.1457 3.2439 H 0 0 0 0 0 0 -4.5978 6.8727 2.2130 H 0 0 0 0 0 0 -2.1935 4.7266 1.5163 H 0 0 0 0 0 0 0.1257 4.2927 2.1015 H 0 0 0 0 0 0 -0.2294 -0.1681 -0.0343 H 0 0 0 0 0 0 3.1286 -1.3993 0.5993 H 0 0 0 0 0 0 1.4156 -1.5167 0.9843 H 0 0 0 0 0 0 1.9440 -0.8552 -0.5825 H 0 0 0 0 0 0 3.5474 4.1269 3.2851 H 0 0 0 0 0 0 2.3843 4.8761 2.1987 H 0 0 0 0 0 0 1.8409 4.1091 3.7124 H 0 0 0 0 0 0 -7.1277 2.8239 -0.2355 H 0 0 0 0 0 0 -7.4826 4.5020 0.1540 H 0 0 0 0 0 0 -8.3670 4.8346 -1.9707 H 0 0 0 0 0 0 -7.9929 3.1461 -2.3920 H 0 0 0 0 0 0 -3.1345 5.0043 -1.8321 H 0 0 0 0 0 0 -3.0029 5.6734 -4.2257 H 0 0 0 0 0 0 -5.0302 5.6095 -5.6672 H 0 0 0 0 0 0 -7.2262 4.8697 -4.7169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 9 50 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 15 17 1 0 0 0 15 33 1 0 0 0 17 27 2 0 0 0 17 18 1 0 0 0 18 51 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 52 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 53 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 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 37 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 40 2 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 M END > ZINC00912438 > 15_R_33_11_17_16 > 0.157665 > 5.06394e-05 > 1 > 15_R_33_11_17_16 $$$$ ZINC00915795 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.2229 2.3306 -3.3803 C 0 0 0 0 0 0 2.7203 2.4715 -3.1226 C 0 0 0 0 0 0 2.4420 2.1090 -1.7815 O 0 0 0 0 0 0 1.1738 2.1583 -1.3312 C 0 0 0 0 0 0 0.2172 2.5004 -2.0296 O 0 0 0 0 0 0 1.0462 1.7512 0.0968 C 0 0 0 0 0 0 2.1563 1.3085 0.8539 C 0 0 0 0 0 0 1.9901 0.9230 2.1976 C 0 0 0 0 0 0 0.7181 0.9692 2.7982 C 0 0 0 0 0 0 -0.4033 1.4063 2.0545 C 0 0 0 0 0 0 -0.2232 1.8029 0.7132 C 0 0 0 0 0 0 -1.7260 1.4832 2.5675 N 0 0 0 0 0 0 -2.2359 1.0856 3.7463 C 0 0 0 0 0 0 -1.5943 0.5401 4.6404 O 0 0 0 0 0 0 -3.7345 1.3138 3.9398 C 0 0 0 0 0 0 -4.4114 2.6827 2.9411 S 0 0 0 0 0 0 -5.9077 1.8972 2.4574 C 0 0 0 0 0 0 -6.7842 1.3861 3.3199 N 0 0 0 0 0 0 -7.8063 0.8902 2.5434 N 0 0 0 0 0 0 -7.4575 1.1292 1.2730 C 0 0 0 0 0 0 -6.2749 1.7757 1.1696 N 0 0 0 0 0 0 -5.5704 2.2364 -0.0183 C 0 0 0 0 0 0 -4.4026 1.3784 -0.4045 C 0 0 0 0 0 0 -3.6212 1.3228 -1.5252 C 0 0 0 0 0 0 -2.6791 0.2789 -1.3112 C 0 0 0 0 0 0 -2.9496 -0.2256 -0.0717 C 0 0 0 0 0 0 -3.9889 0.4416 0.4987 O 0 0 0 0 0 0 -8.3203 0.7612 0.1529 C 0 0 0 0 0 0 -9.6045 1.3404 0.0763 C 0 0 0 0 0 0 -10.4654 1.0287 -0.9916 C 0 0 0 0 0 0 -10.0434 0.1301 -1.9873 C 0 0 0 0 0 0 -8.7674 -0.4606 -1.9121 C 0 0 0 0 0 0 -7.8916 -0.1555 -0.8389 C 0 0 0 0 0 0 -6.6390 -0.7144 -0.7001 O 0 0 0 0 0 0 -6.1649 -1.5884 -1.7132 C 0 0 0 0 0 0 4.5537 1.3043 -3.2192 H 0 0 0 0 0 0 4.4675 2.6037 -4.4068 H 0 0 0 0 0 0 4.7967 2.9774 -2.7163 H 0 0 0 0 0 0 2.1594 1.8300 -3.8039 H 0 0 0 0 0 0 2.4021 3.4997 -3.3020 H 0 0 0 0 0 0 3.1430 1.2583 0.4157 H 0 0 0 0 0 0 2.8408 0.5875 2.7729 H 0 0 0 0 0 0 0.6334 0.6664 3.8306 H 0 0 0 0 0 0 -1.0735 2.1450 0.1396 H 0 0 0 0 0 0 -2.4143 1.8876 1.9487 H 0 0 0 0 0 0 -4.2354 0.3796 3.6832 H 0 0 0 0 0 0 -3.9460 1.5040 4.9923 H 0 0 0 0 0 0 -6.2743 2.2914 -0.8484 H 0 0 0 0 0 0 -5.2329 3.2577 0.1585 H 0 0 0 0 0 0 -3.7162 1.9536 -2.3973 H 0 0 0 0 0 0 -1.8962 -0.0551 -1.9772 H 0 0 0 0 0 0 -2.5136 -1.0090 0.5330 H 0 0 0 0 0 0 -9.9281 2.0257 0.8472 H 0 0 0 0 0 0 -11.4484 1.4749 -1.0432 H 0 0 0 0 0 0 -10.7035 -0.1145 -2.8072 H 0 0 0 0 0 0 -8.4875 -1.1537 -2.6904 H 0 0 0 0 0 0 -6.7876 -2.4801 -1.7953 H 0 0 0 0 0 0 -6.1153 -1.0873 -2.6807 H 0 0 0 0 0 0 -5.1559 -1.9137 -1.4604 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 3 1 0 0 0 2 39 1 0 0 0 2 40 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 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 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 16 1 0 0 0 15 46 1 0 0 0 15 47 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 28 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 27 1 0 0 0 23 24 2 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 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 56 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC00915795 > -6.63538 > 6.29412e-05 > 1 $$$$ ZINC00915898 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -4.6687 0.8480 -2.9131 C 0 0 0 0 0 0 -3.5761 0.4215 -2.1119 O 0 0 0 0 0 0 -2.4405 1.2021 -2.0789 C 0 0 0 0 0 0 -2.2524 2.3620 -2.8700 C 0 0 0 0 0 0 -1.0610 3.1069 -2.7713 C 0 0 0 0 0 0 -0.0474 2.7077 -1.8802 C 0 0 0 0 0 0 -0.2236 1.5587 -1.0875 C 0 0 0 0 0 0 -1.4141 0.8102 -1.1904 C 0 0 0 0 0 0 -1.5859 -0.3444 -0.4007 N 0 0 0 0 0 0 -2.0905 -0.4192 0.8443 C 0 0 0 0 0 0 -2.0746 -1.6902 1.2753 N 0 0 0 0 0 0 -1.5407 -2.4548 0.2465 N 0 0 0 0 0 0 -1.2585 -1.5981 -0.7367 C 0 0 0 0 0 0 -0.4808 -2.0536 -2.2482 S 0 0 0 0 0 0 -1.8865 -2.9503 -2.9836 C 0 0 0 0 0 0 -2.6845 -2.1087 -3.9780 C 0 0 0 0 0 0 -3.8934 -2.2936 -4.0967 O 0 0 0 0 0 0 -1.9772 -1.2036 -4.6768 N 0 0 0 0 0 0 -2.4173 -0.2637 -5.6442 C 0 0 0 0 0 0 -3.6031 -0.4164 -6.3995 C 0 0 0 0 0 0 -3.9783 0.5625 -7.3404 C 0 0 0 0 0 0 -3.1728 1.7070 -7.5513 C 0 0 0 0 0 0 -1.9802 1.8439 -6.8067 C 0 0 0 0 0 0 -1.6029 0.8647 -5.8679 C 0 0 0 0 0 0 -3.5446 2.7653 -8.5355 C 0 0 0 0 0 0 -2.8732 3.7807 -8.7263 O 0 0 0 0 0 0 -4.6889 2.4989 -9.1899 O 0 0 0 0 0 0 -5.1627 3.4173 -10.1589 C 0 0 0 0 0 0 -2.5414 0.6957 1.6799 C 0 0 0 0 0 0 -3.4953 1.6113 1.1826 C 0 0 0 0 0 0 -3.9112 2.7085 1.9612 C 0 0 0 0 0 0 -3.3769 2.8972 3.2491 C 0 0 0 0 0 0 -2.4373 1.9824 3.7603 C 0 0 0 0 0 0 -2.0244 0.8793 2.9880 C 0 0 0 0 0 0 -1.1258 0.0061 3.5344 O 0 0 0 0 0 0 -5.0471 1.8168 -2.5850 H 0 0 0 0 0 0 -4.4002 0.9062 -3.9673 H 0 0 0 0 0 0 -5.4804 0.1259 -2.8242 H 0 0 0 0 0 0 -3.0051 2.6970 -3.5676 H 0 0 0 0 0 0 -0.9266 3.9891 -3.3812 H 0 0 0 0 0 0 0.8643 3.2831 -1.8031 H 0 0 0 0 0 0 0.5548 1.2536 -0.4026 H 0 0 0 0 0 0 -1.5038 -3.8233 -3.5115 H 0 0 0 0 0 0 -2.5513 -3.3256 -2.2043 H 0 0 0 0 0 0 -1.0119 -1.1320 -4.3903 H 0 0 0 0 0 0 -4.2407 -1.2792 -6.2732 H 0 0 0 0 0 0 -4.8932 0.4187 -7.8969 H 0 0 0 0 0 0 -1.3455 2.7067 -6.9545 H 0 0 0 0 0 0 -0.6884 0.9999 -5.3081 H 0 0 0 0 0 0 -5.3542 4.3924 -9.7092 H 0 0 0 0 0 0 -4.4370 3.5417 -10.9638 H 0 0 0 0 0 0 -6.0938 3.0529 -10.5926 H 0 0 0 0 0 0 -3.9200 1.4704 0.2008 H 0 0 0 0 0 0 -4.6410 3.4035 1.5710 H 0 0 0 0 0 0 -3.6925 3.7375 3.8503 H 0 0 0 0 0 0 -2.0359 2.1214 4.7538 H 0 0 0 0 0 0 -1.1261 -0.8358 3.0913 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 41 1 0 0 0 7 8 1 0 0 0 7 42 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 29 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 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 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 25 1 0 0 0 23 24 1 0 0 0 23 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 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 M END > ZINC00915898 > 15.2186 > 0.000130003 > 1 $$$$ ZINC00918434 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 5.1324 -3.5213 -0.2513 C 0 0 0 0 0 0 3.6014 -3.5131 -0.2362 C 0 0 0 0 0 0 3.1405 -2.1927 -0.4649 O 0 0 0 0 0 0 1.8163 -1.9499 -0.4948 C 0 0 0 0 0 0 0.9609 -2.8207 -0.3289 O 0 0 0 0 0 0 1.4917 -0.5146 -0.7478 C 0 0 0 0 0 0 0.1353 -0.1158 -0.8146 C 0 0 0 0 0 0 -0.2060 1.2312 -1.0517 C 0 0 0 0 0 0 0.8114 2.1891 -1.2193 C 0 0 0 0 0 0 2.1655 1.8087 -1.1634 C 0 0 0 0 0 0 2.5048 0.4609 -0.9267 C 0 0 0 0 0 0 0.3771 3.9052 -1.5042 S 0 0 0 0 0 0 1.5323 4.5881 -2.1051 O 0 0 0 0 0 0 -0.9428 3.9522 -2.1498 O 0 0 0 0 0 0 0.1857 4.5236 0.1034 N 0 0 2 0 0 0 1.4032 4.8109 0.8843 C 0 0 0 0 0 0 1.8880 6.2483 0.6420 C 0 0 0 0 0 0 3.1295 6.5621 1.4528 C 0 0 0 0 0 0 3.0090 7.0359 2.7762 C 0 0 0 0 0 0 4.1628 7.3192 3.5326 C 0 0 0 0 0 0 5.4395 7.1294 2.9687 C 0 0 0 0 0 0 5.5623 6.6561 1.6478 C 0 0 0 0 0 0 4.4091 6.3722 0.8906 C 0 0 0 0 0 0 -0.9707 4.0580 0.8913 C 0 0 0 0 0 0 -1.4746 5.0836 1.9020 C 0 0 0 0 0 0 -1.6510 6.4234 1.5079 C 0 0 0 0 0 0 -2.1155 7.3556 2.4533 C 0 0 0 0 0 0 -2.2850 8.7086 2.0978 C 0 0 0 0 0 0 -2.7465 9.6451 3.0413 C 0 0 0 0 0 0 -3.0389 9.2041 4.3546 C 0 0 0 0 0 0 -2.8682 7.8500 4.7030 C 0 0 0 0 0 0 -2.4069 6.9077 3.7653 C 0 0 0 0 0 0 -2.2542 5.6172 4.1327 N 0 0 0 0 0 0 -1.9548 3.4091 4.5558 H 0 0 0 0 0 0 -1.8071 4.7334 3.2269 C 0 0 0 0 0 0 -1.6774 3.4529 3.6541 O 0 0 0 0 0 0 -2.8815 10.9443 2.6093 O 0 0 0 0 0 0 -3.3471 11.9156 3.5347 C 0 0 0 0 0 0 5.5358 -2.8708 0.5251 H 0 0 0 0 0 0 5.5160 -4.5268 -0.0777 H 0 0 0 0 0 0 5.5169 -3.1781 -1.2120 H 0 0 0 0 0 0 3.2321 -3.8733 0.7253 H 0 0 0 0 0 0 3.2135 -4.1799 -1.0079 H 0 0 0 0 0 0 -0.6520 -0.8463 -0.6862 H 0 0 0 0 0 0 -1.2413 1.5355 -1.1085 H 0 0 0 0 0 0 2.9358 2.5536 -1.3034 H 0 0 0 0 0 0 3.5500 0.1882 -0.8864 H 0 0 0 0 0 0 1.2163 4.6665 1.9494 H 0 0 0 0 0 0 2.1867 4.1028 0.6148 H 0 0 0 0 0 0 2.1015 6.4149 -0.4139 H 0 0 0 0 0 0 1.1065 6.9604 0.9070 H 0 0 0 0 0 0 2.0321 7.1832 3.2148 H 0 0 0 0 0 0 4.0682 7.6834 4.5453 H 0 0 0 0 0 0 6.3243 7.3484 3.5486 H 0 0 0 0 0 0 6.5413 6.5122 1.2142 H 0 0 0 0 0 0 4.5092 6.0099 -0.1230 H 0 0 0 0 0 0 -1.8026 3.8344 0.2226 H 0 0 0 0 0 0 -0.7110 3.1156 1.3752 H 0 0 0 0 0 0 -1.4217 6.7240 0.4956 H 0 0 0 0 0 0 -2.0612 9.0416 1.0951 H 0 0 0 0 0 0 -3.3957 9.8846 5.1123 H 0 0 0 0 0 0 -3.0933 7.5189 5.7043 H 0 0 0 0 0 0 -4.3483 11.6755 3.8950 H 0 0 0 0 0 0 -2.6698 12.0143 4.3841 H 0 0 0 0 0 0 -3.3991 12.8861 3.0412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 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 24 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 35 2 0 0 0 25 26 1 0 0 0 26 59 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 37 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 33 35 1 0 0 0 34 36 1 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC00918434 > -39.0379 > 9.33554e-05 > 1 > 15_R_12_24_16 $$$$ ZINC00918434 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 5.1324 -3.5213 -0.2513 C 0 0 0 0 0 0 3.6014 -3.5131 -0.2362 C 0 0 0 0 0 0 3.1405 -2.1927 -0.4649 O 0 0 0 0 0 0 1.8163 -1.9499 -0.4948 C 0 0 0 0 0 0 0.9609 -2.8207 -0.3289 O 0 0 0 0 0 0 1.4917 -0.5146 -0.7478 C 0 0 0 0 0 0 0.1353 -0.1158 -0.8146 C 0 0 0 0 0 0 -0.2060 1.2312 -1.0517 C 0 0 0 0 0 0 0.8114 2.1891 -1.2193 C 0 0 0 0 0 0 2.1655 1.8087 -1.1634 C 0 0 0 0 0 0 2.5048 0.4609 -0.9267 C 0 0 0 0 0 0 0.3771 3.9052 -1.5042 S 0 0 0 0 0 0 1.5323 4.5881 -2.1051 O 0 0 0 0 0 0 -0.9428 3.9522 -2.1498 O 0 0 0 0 0 0 0.1857 4.5236 0.1034 N 0 0 2 0 0 0 1.4032 4.8109 0.8843 C 0 0 0 0 0 0 1.8880 6.2483 0.6420 C 0 0 0 0 0 0 3.1295 6.5621 1.4528 C 0 0 0 0 0 0 3.0090 7.0359 2.7762 C 0 0 0 0 0 0 4.1628 7.3192 3.5326 C 0 0 0 0 0 0 5.4395 7.1294 2.9687 C 0 0 0 0 0 0 5.5623 6.6561 1.6478 C 0 0 0 0 0 0 4.4091 6.3722 0.8906 C 0 0 0 0 0 0 -0.9707 4.0580 0.8913 C 0 0 0 0 0 0 -1.4746 5.0836 1.9020 C 0 0 0 0 0 0 -1.6510 6.4234 1.5079 C 0 0 0 0 0 0 -2.1155 7.3556 2.4533 C 0 0 0 0 0 0 -2.2850 8.7086 2.0978 C 0 0 0 0 0 0 -2.7465 9.6451 3.0413 C 0 0 0 0 0 0 -3.0389 9.2041 4.3546 C 0 0 0 0 0 0 -2.8682 7.8500 4.7030 C 0 0 0 0 0 0 -2.4069 6.9077 3.7653 C 0 0 0 0 0 0 -2.2542 5.6172 4.1327 N 0 0 0 0 0 0 -1.9548 3.4091 4.5558 H 0 0 0 0 0 0 -1.8071 4.7334 3.2269 C 0 0 0 0 0 0 -1.6774 3.4529 3.6541 O 0 0 0 0 0 0 -2.8815 10.9443 2.6093 O 0 0 0 0 0 0 -3.3471 11.9156 3.5347 C 0 0 0 0 0 0 5.5358 -2.8708 0.5251 H 0 0 0 0 0 0 5.5160 -4.5268 -0.0777 H 0 0 0 0 0 0 5.5169 -3.1781 -1.2120 H 0 0 0 0 0 0 3.2321 -3.8733 0.7253 H 0 0 0 0 0 0 3.2135 -4.1799 -1.0079 H 0 0 0 0 0 0 -0.6520 -0.8463 -0.6862 H 0 0 0 0 0 0 -1.2413 1.5355 -1.1085 H 0 0 0 0 0 0 2.9358 2.5536 -1.3034 H 0 0 0 0 0 0 3.5500 0.1882 -0.8864 H 0 0 0 0 0 0 1.2163 4.6665 1.9494 H 0 0 0 0 0 0 2.1867 4.1028 0.6148 H 0 0 0 0 0 0 2.1015 6.4149 -0.4139 H 0 0 0 0 0 0 1.1065 6.9604 0.9070 H 0 0 0 0 0 0 2.0321 7.1832 3.2148 H 0 0 0 0 0 0 4.0682 7.6834 4.5453 H 0 0 0 0 0 0 6.3243 7.3484 3.5486 H 0 0 0 0 0 0 6.5413 6.5122 1.2142 H 0 0 0 0 0 0 4.5092 6.0099 -0.1230 H 0 0 0 0 0 0 -1.8026 3.8344 0.2226 H 0 0 0 0 0 0 -0.7110 3.1156 1.3752 H 0 0 0 0 0 0 -1.4217 6.7240 0.4956 H 0 0 0 0 0 0 -2.0612 9.0416 1.0951 H 0 0 0 0 0 0 -3.3957 9.8846 5.1123 H 0 0 0 0 0 0 -3.0933 7.5189 5.7043 H 0 0 0 0 0 0 -4.3483 11.6755 3.8950 H 0 0 0 0 0 0 -2.6698 12.0143 4.3841 H 0 0 0 0 0 0 -3.3991 12.8861 3.0412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 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 24 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 35 2 0 0 0 25 26 1 0 0 0 26 59 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 37 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 33 35 1 0 0 0 34 36 1 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC00918434 > -39.0379 > 9.33554e-05 > 1 > 15_R_12_24_16 $$$$ ZINC00918463 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 3.8224 -3.9106 0.2843 C 0 0 0 0 0 0 2.3119 -3.6935 0.4099 C 0 0 0 0 0 0 2.0096 -2.3416 0.1116 O 0 0 0 0 0 0 0.7311 -1.9226 0.1624 C 0 0 0 0 0 0 -0.2142 -2.6546 0.4591 O 0 0 0 0 0 0 0.5771 -0.4765 -0.1751 C 0 0 0 0 0 0 -0.7161 0.0983 -0.1701 C 0 0 0 0 0 0 -0.8963 1.4620 -0.4772 C 0 0 0 0 0 0 0.2205 2.2611 -0.7858 C 0 0 0 0 0 0 1.5114 1.7016 -0.8122 C 0 0 0 0 0 0 1.6902 0.3376 -0.5040 C 0 0 0 0 0 0 0.0004 4.0051 -1.1379 S 0 0 0 0 0 0 0.9215 4.3747 -2.2221 O 0 0 0 0 0 0 -1.4392 4.2827 -1.2490 O 0 0 0 0 0 0 0.5659 4.7842 0.3057 N 0 0 1 0 0 0 -0.2806 4.7366 1.5191 C 0 0 0 0 0 0 0.1035 3.5937 2.4803 C 0 0 0 0 0 0 -0.7369 3.6174 3.7468 C 0 0 0 0 0 0 -0.2854 4.3916 4.8377 C 0 0 0 0 0 0 -1.0303 4.4507 6.0298 C 0 0 0 0 0 0 -2.2355 3.7343 6.1394 C 0 0 0 0 0 0 -2.6946 2.9620 5.0563 C 0 0 0 0 0 0 -1.9544 2.8984 3.8563 C 0 0 0 0 0 0 -2.4874 2.0579 2.7095 C 0 0 0 0 0 0 2.0268 4.9079 0.5094 C 0 0 0 0 0 0 2.5263 5.9451 1.5117 C 0 0 0 0 0 0 2.0080 7.1937 1.5383 C 0 0 0 0 0 0 2.4576 8.2072 2.4923 C 0 0 0 0 0 0 1.9191 9.5071 2.5382 C 0 0 0 0 0 0 2.3888 10.4433 3.4823 C 0 0 0 0 0 0 3.4123 10.0554 4.3854 C 0 0 0 0 0 0 3.9519 8.7542 4.3406 C 0 0 0 0 0 0 3.4707 7.8325 3.3918 C 0 0 0 0 0 0 3.9905 6.5174 3.3213 N 0 0 0 0 0 0 4.7191 6.2566 3.9655 H 0 0 0 0 0 0 3.5925 5.5640 2.4563 C 0 0 0 0 0 0 4.1148 4.4536 2.5033 O 0 0 0 0 0 0 1.8081 11.6921 3.4595 O 0 0 0 0 0 0 2.2585 12.6601 4.3957 C 0 0 0 0 0 0 4.3695 -3.2689 0.9753 H 0 0 0 0 0 0 4.0852 -4.9444 0.5087 H 0 0 0 0 0 0 4.1676 -3.6895 -0.7259 H 0 0 0 0 0 0 1.9798 -3.9333 1.4212 H 0 0 0 0 0 0 1.7781 -4.3528 -0.2764 H 0 0 0 0 0 0 -1.5787 -0.5083 0.0707 H 0 0 0 0 0 0 -1.8840 1.9001 -0.4733 H 0 0 0 0 0 0 2.3563 2.3240 -1.0690 H 0 0 0 0 0 0 2.6901 -0.0724 -0.5244 H 0 0 0 0 0 0 -0.2149 5.6902 2.0412 H 0 0 0 0 0 0 -1.3276 4.6441 1.2301 H 0 0 0 0 0 0 0.0178 2.6248 1.9929 H 0 0 0 0 0 0 1.1487 3.6741 2.7779 H 0 0 0 0 0 0 0.6381 4.9480 4.7634 H 0 0 0 0 0 0 -0.6776 5.0458 6.8596 H 0 0 0 0 0 0 -2.8095 3.7779 7.0535 H 0 0 0 0 0 0 -3.6232 2.4183 5.1541 H 0 0 0 0 0 0 -1.8229 1.2165 2.5122 H 0 0 0 0 0 0 -3.4746 1.6549 2.9369 H 0 0 0 0 0 0 -2.5778 2.6557 1.8030 H 0 0 0 0 0 0 2.4161 3.9220 0.7635 H 0 0 0 0 0 0 2.4948 5.1594 -0.4428 H 0 0 0 0 0 0 1.2297 7.4684 0.8407 H 0 0 0 0 0 0 1.1397 9.7954 1.8478 H 0 0 0 0 0 0 3.8013 10.7396 5.1236 H 0 0 0 0 0 0 4.7305 8.4759 5.0356 H 0 0 0 0 0 0 2.0853 12.3333 5.4219 H 0 0 0 0 0 0 3.3175 12.8836 4.2600 H 0 0 0 0 0 0 1.7051 13.5875 4.2480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 48 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 25 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 25 61 1 0 0 0 26 36 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 30 38 1 0 0 0 31 32 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 37 2 0 0 0 38 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC00918463 > 3.16271 > 5.65003e-05 > 1 > 15_S_12_25_16 $$$$ ZINC00918635 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -4.3541 12.8550 2.0229 C 0 0 0 0 0 0 -4.1624 11.5969 2.8711 C 0 0 0 0 0 0 -3.5776 10.5939 2.0534 O 0 0 0 0 0 0 -3.3127 9.3646 2.6121 C 0 0 0 0 0 0 -3.5819 9.0221 3.9594 C 0 0 0 0 0 0 -3.2733 7.7342 4.4395 C 0 0 0 0 0 0 -2.6948 6.7625 3.6022 C 0 0 0 0 0 0 -2.4277 7.1118 2.2555 C 0 0 0 0 0 0 -2.7347 8.3979 1.7686 C 0 0 0 0 0 0 -1.8470 6.1496 1.4095 C 0 0 0 0 0 0 -1.5351 4.8810 1.9337 C 0 0 0 0 0 0 -1.8537 4.6252 3.2835 C 0 0 0 0 0 0 -1.5941 3.4137 3.8346 O 0 0 0 0 0 0 -2.4110 5.5375 4.0948 N 0 0 0 0 0 0 -1.8865 3.4251 4.7327 H 0 0 0 0 0 0 -0.9034 3.8249 1.0323 C 0 0 0 0 0 0 0.2180 4.3346 0.2215 N 0 0 1 0 0 0 1.3781 4.8233 0.9896 C 0 0 0 0 0 0 1.7108 6.2771 0.6214 C 0 0 0 0 0 0 2.8937 6.7961 1.4142 C 0 0 0 0 0 0 2.6958 7.3602 2.6920 C 0 0 0 0 0 0 3.7960 7.8345 3.4326 C 0 0 0 0 0 0 5.0962 7.7460 2.8983 C 0 0 0 0 0 0 5.2963 7.1830 1.6229 C 0 0 0 0 0 0 4.1969 6.7080 0.8815 C 0 0 0 0 0 0 0.5142 3.5938 -1.3168 S 0 0 0 0 0 0 1.6056 4.3382 -1.9623 O 0 0 0 0 0 0 -0.7861 3.4367 -1.9840 O 0 0 0 0 0 0 1.1219 1.9689 -0.8634 C 0 0 0 0 0 0 0.2089 0.9283 -0.6113 C 0 0 0 0 0 0 0.6871 -0.3456 -0.2432 C 0 0 0 0 0 0 2.0768 -0.5895 -0.1303 C 0 0 0 0 0 0 2.9843 0.4668 -0.3945 C 0 0 0 0 0 0 2.5075 1.7420 -0.7616 C 0 0 0 0 0 0 2.5435 -1.9518 0.2627 C 0 0 0 0 0 0 1.7795 -2.8800 0.5200 O 0 0 0 0 0 0 4.0464 -2.1939 0.3471 C 0 0 0 0 0 0 -5.0058 12.6553 1.1721 H 0 0 0 0 0 0 -4.8022 13.6576 2.6086 H 0 0 0 0 0 0 -3.3997 13.2131 1.6365 H 0 0 0 0 0 0 -5.1278 11.2621 3.2539 H 0 0 0 0 0 0 -3.5151 11.8223 3.7201 H 0 0 0 0 0 0 -4.0247 9.7288 4.6441 H 0 0 0 0 0 0 -3.4812 7.4781 5.4661 H 0 0 0 0 0 0 -2.5286 8.6561 0.7404 H 0 0 0 0 0 0 -1.6313 6.3753 0.3750 H 0 0 0 0 0 0 -1.6910 3.4547 0.3750 H 0 0 0 0 0 0 -0.5604 2.9635 1.6067 H 0 0 0 0 0 0 1.1822 4.7564 2.0607 H 0 0 0 0 0 0 2.2396 4.1839 0.7978 H 0 0 0 0 0 0 1.9274 6.3697 -0.4430 H 0 0 0 0 0 0 0.8520 6.9210 0.8109 H 0 0 0 0 0 0 1.7005 7.4309 3.1077 H 0 0 0 0 0 0 3.6419 8.2677 4.4102 H 0 0 0 0 0 0 5.9396 8.1117 3.4659 H 0 0 0 0 0 0 6.2932 7.1171 1.2117 H 0 0 0 0 0 0 4.3562 6.2779 -0.0974 H 0 0 0 0 0 0 -0.8518 1.1130 -0.7041 H 0 0 0 0 0 0 -0.0210 -1.1406 -0.0499 H 0 0 0 0 0 0 4.0521 0.3202 -0.3226 H 0 0 0 0 0 0 3.1959 2.5493 -0.9672 H 0 0 0 0 0 0 4.4947 -1.5445 1.0983 H 0 0 0 0 0 0 4.2429 -3.2287 0.6270 H 0 0 0 0 0 0 4.5167 -2.0046 -0.6173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 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 45 1 0 0 0 10 46 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 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00918635 > -36.9619 > 0.000104338 > 1 > 17_R_26_16_18 $$$$ ZINC00918635 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -4.3541 12.8550 2.0229 C 0 0 0 0 0 0 -4.1624 11.5969 2.8711 C 0 0 0 0 0 0 -3.5776 10.5939 2.0534 O 0 0 0 0 0 0 -3.3127 9.3646 2.6121 C 0 0 0 0 0 0 -3.5819 9.0221 3.9594 C 0 0 0 0 0 0 -3.2733 7.7342 4.4395 C 0 0 0 0 0 0 -2.6948 6.7625 3.6022 C 0 0 0 0 0 0 -2.4277 7.1118 2.2555 C 0 0 0 0 0 0 -2.7347 8.3979 1.7686 C 0 0 0 0 0 0 -1.8470 6.1496 1.4095 C 0 0 0 0 0 0 -1.5351 4.8810 1.9337 C 0 0 0 0 0 0 -1.8537 4.6252 3.2835 C 0 0 0 0 0 0 -1.5941 3.4137 3.8346 O 0 0 0 0 0 0 -2.4110 5.5375 4.0948 N 0 0 0 0 0 0 -1.8865 3.4251 4.7327 H 0 0 0 0 0 0 -0.9034 3.8249 1.0323 C 0 0 0 0 0 0 0.2180 4.3346 0.2215 N 0 0 1 0 0 0 1.3781 4.8233 0.9896 C 0 0 0 0 0 0 1.7108 6.2771 0.6214 C 0 0 0 0 0 0 2.8937 6.7961 1.4142 C 0 0 0 0 0 0 2.6958 7.3602 2.6920 C 0 0 0 0 0 0 3.7960 7.8345 3.4326 C 0 0 0 0 0 0 5.0962 7.7460 2.8983 C 0 0 0 0 0 0 5.2963 7.1830 1.6229 C 0 0 0 0 0 0 4.1969 6.7080 0.8815 C 0 0 0 0 0 0 0.5142 3.5938 -1.3168 S 0 0 0 0 0 0 1.6056 4.3382 -1.9623 O 0 0 0 0 0 0 -0.7861 3.4367 -1.9840 O 0 0 0 0 0 0 1.1219 1.9689 -0.8634 C 0 0 0 0 0 0 0.2089 0.9283 -0.6113 C 0 0 0 0 0 0 0.6871 -0.3456 -0.2432 C 0 0 0 0 0 0 2.0768 -0.5895 -0.1303 C 0 0 0 0 0 0 2.9843 0.4668 -0.3945 C 0 0 0 0 0 0 2.5075 1.7420 -0.7616 C 0 0 0 0 0 0 2.5435 -1.9518 0.2627 C 0 0 0 0 0 0 1.7795 -2.8800 0.5200 O 0 0 0 0 0 0 4.0464 -2.1939 0.3471 C 0 0 0 0 0 0 -5.0058 12.6553 1.1721 H 0 0 0 0 0 0 -4.8022 13.6576 2.6086 H 0 0 0 0 0 0 -3.3997 13.2131 1.6365 H 0 0 0 0 0 0 -5.1278 11.2621 3.2539 H 0 0 0 0 0 0 -3.5151 11.8223 3.7201 H 0 0 0 0 0 0 -4.0247 9.7288 4.6441 H 0 0 0 0 0 0 -3.4812 7.4781 5.4661 H 0 0 0 0 0 0 -2.5286 8.6561 0.7404 H 0 0 0 0 0 0 -1.6313 6.3753 0.3750 H 0 0 0 0 0 0 -1.6910 3.4547 0.3750 H 0 0 0 0 0 0 -0.5604 2.9635 1.6067 H 0 0 0 0 0 0 1.1822 4.7564 2.0607 H 0 0 0 0 0 0 2.2396 4.1839 0.7978 H 0 0 0 0 0 0 1.9274 6.3697 -0.4430 H 0 0 0 0 0 0 0.8520 6.9210 0.8109 H 0 0 0 0 0 0 1.7005 7.4309 3.1077 H 0 0 0 0 0 0 3.6419 8.2677 4.4102 H 0 0 0 0 0 0 5.9396 8.1117 3.4659 H 0 0 0 0 0 0 6.2932 7.1171 1.2117 H 0 0 0 0 0 0 4.3562 6.2779 -0.0974 H 0 0 0 0 0 0 -0.8518 1.1130 -0.7041 H 0 0 0 0 0 0 -0.0210 -1.1406 -0.0499 H 0 0 0 0 0 0 4.0521 0.3202 -0.3226 H 0 0 0 0 0 0 3.1959 2.5493 -0.9672 H 0 0 0 0 0 0 4.4947 -1.5445 1.0983 H 0 0 0 0 0 0 4.2429 -3.2287 0.6270 H 0 0 0 0 0 0 4.5167 -2.0046 -0.6173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 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 45 1 0 0 0 10 46 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 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00918635 > -36.9619 > 0.000104338 > 1 > 17_R_26_16_18 $$$$ ZINC00918649 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 3.1197 14.3655 2.7114 C 0 0 0 0 0 0 3.8922 13.0455 2.7359 C 0 0 0 0 0 0 2.9616 11.9872 2.9096 O 0 0 0 0 0 0 3.4365 10.6942 2.9403 C 0 0 0 0 0 0 4.8085 10.3445 2.8454 C 0 0 0 0 0 0 5.2082 8.9936 2.8868 C 0 0 0 0 0 0 4.2376 7.9833 3.0240 C 0 0 0 0 0 0 2.8759 8.3193 3.1187 C 0 0 0 0 0 0 2.4780 9.6690 3.0770 C 0 0 0 0 0 0 1.9271 7.2148 3.2595 C 0 0 0 0 0 0 2.3235 5.9225 3.2990 C 0 0 0 0 0 0 3.7535 5.5813 3.1962 C 0 0 0 0 0 0 4.1957 4.4346 3.2188 O 0 0 0 0 0 0 4.6064 6.6170 3.0700 N 0 0 0 0 0 0 5.5821 6.3839 2.9912 H 0 0 0 0 0 0 1.3116 4.7906 3.4344 C 0 0 0 0 0 0 0.0327 4.9090 2.6984 N 0 0 2 0 0 0 -1.1294 4.2738 3.3535 C 0 0 0 0 0 0 -0.9592 2.7554 3.5606 C 0 0 0 0 0 0 -2.1654 2.1406 4.2531 C 0 0 0 0 0 0 -2.1714 2.0694 5.6631 C 0 0 0 0 0 0 -3.2680 1.5129 6.3469 C 0 0 0 0 0 0 -4.3697 1.0226 5.6235 C 0 0 0 0 0 0 -4.3736 1.0908 4.2181 C 0 0 0 0 0 0 -3.2784 1.6485 3.5241 C 0 0 0 0 0 0 -3.3244 1.7042 2.0069 C 0 0 0 0 0 0 0.0494 5.0090 0.9563 S 0 0 0 0 0 0 1.1394 5.9123 0.5631 O 0 0 0 0 0 0 -1.3302 5.2781 0.5245 O 0 0 0 0 0 0 0.4973 3.3548 0.4265 C 0 0 0 0 0 0 -0.4814 2.5032 -0.1198 C 0 0 0 0 0 0 -0.1292 1.1974 -0.5167 C 0 0 0 0 0 0 1.2023 0.7375 -0.3809 C 0 0 0 0 0 0 2.1811 1.6136 0.1522 C 0 0 0 0 0 0 1.8303 2.9197 0.5493 C 0 0 0 0 0 0 1.5383 -0.6531 -0.8080 C 0 0 0 0 0 0 0.7104 -1.4398 -1.2700 O 0 0 0 0 0 0 2.8360 -0.9590 -0.6341 O 0 0 0 0 0 0 3.2984 -2.2480 -0.9971 C 0 0 0 0 0 0 2.3989 14.3793 1.8936 H 0 0 0 0 0 0 2.5723 14.5138 3.6424 H 0 0 0 0 0 0 3.7941 15.2114 2.5793 H 0 0 0 0 0 0 4.6127 13.0575 3.5552 H 0 0 0 0 0 0 4.4386 12.9231 1.7993 H 0 0 0 0 0 0 5.5756 11.0958 2.7395 H 0 0 0 0 0 0 6.2565 8.7452 2.8118 H 0 0 0 0 0 0 1.4313 9.9264 3.1457 H 0 0 0 0 0 0 0.8766 7.4592 3.3146 H 0 0 0 0 0 0 1.1063 4.7108 4.5022 H 0 0 0 0 0 0 1.7723 3.8418 3.1610 H 0 0 0 0 0 0 -1.2906 4.7562 4.3181 H 0 0 0 0 0 0 -2.0310 4.4787 2.7761 H 0 0 0 0 0 0 -0.7815 2.2445 2.6177 H 0 0 0 0 0 0 -0.0797 2.5488 4.1706 H 0 0 0 0 0 0 -1.3319 2.4443 6.2307 H 0 0 0 0 0 0 -3.2643 1.4623 7.4260 H 0 0 0 0 0 0 -5.2130 0.5948 6.1460 H 0 0 0 0 0 0 -5.2272 0.7110 3.6753 H 0 0 0 0 0 0 -2.5709 1.0427 1.5794 H 0 0 0 0 0 0 -4.2966 1.3889 1.6273 H 0 0 0 0 0 0 -3.1468 2.7180 1.6486 H 0 0 0 0 0 0 -1.4972 2.8547 -0.2284 H 0 0 0 0 0 0 -0.8883 0.5472 -0.9302 H 0 0 0 0 0 0 3.2092 1.2982 0.2611 H 0 0 0 0 0 0 2.5775 3.5919 0.9470 H 0 0 0 0 0 0 2.7812 -3.0211 -0.4273 H 0 0 0 0 0 0 3.1380 -2.4332 -2.0600 H 0 0 0 0 0 0 4.3659 -2.3312 -0.7938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 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 47 1 0 0 0 10 11 2 0 0 0 10 48 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 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC00918649 > 2.64145 > 9.19344e-05 > 1 > 17_S_27_16_18 $$$$ ZINC00923589 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.8740 -1.9222 -9.5940 C 0 0 0 0 0 0 -1.8590 -1.4399 -8.5784 C 0 0 0 0 0 0 -2.1427 -0.3246 -7.7674 C 0 0 0 0 0 0 -1.1965 0.1254 -6.8283 C 0 0 0 0 0 0 0.0455 -0.5343 -6.6888 C 0 0 0 0 0 0 0.3317 -1.6539 -7.5065 C 0 0 0 0 0 0 -0.6214 -2.0993 -8.4467 C 0 0 0 0 0 0 1.6555 -2.3917 -7.3903 C 0 0 0 0 0 0 0.9605 -0.1280 -5.7883 N 0 0 0 0 0 0 0.9081 1.0256 -4.9006 C 0 0 0 0 0 0 1.7783 0.8584 -3.6966 C 0 0 0 0 0 0 2.8980 1.5527 -3.4959 N 0 0 0 0 0 0 3.3905 1.1026 -2.2923 N 0 0 0 0 0 0 2.5294 0.1717 -1.8750 C 0 0 0 0 0 0 1.5083 -0.0396 -2.7270 N 0 0 0 0 0 0 0.4006 -0.9805 -2.6375 C 0 0 0 0 0 0 -0.9142 -0.2933 -2.4782 C 0 0 0 0 0 0 -2.1104 -0.3865 -3.1335 C 0 0 0 0 0 0 -2.9697 0.5768 -2.5358 C 0 0 0 0 0 0 -2.2323 1.1860 -1.5608 C 0 0 0 0 0 0 -0.9788 0.6601 -1.5085 O 0 0 0 0 0 0 2.7184 -0.7296 -0.3691 S 0 0 0 0 0 0 3.3052 0.6361 0.6899 C 0 0 0 0 0 0 2.2385 1.6896 0.9966 C 0 0 0 0 0 0 2.5788 2.8525 1.1955 O 0 0 0 0 0 0 0.9728 1.2442 1.0825 N 0 0 0 0 0 0 -0.2141 1.9711 1.3593 C 0 0 0 0 0 0 -1.3079 1.2571 1.8905 C 0 0 0 0 0 0 -2.5273 1.9089 2.1601 C 0 0 0 0 0 0 -2.6781 3.2897 1.8906 C 0 0 0 0 0 0 -1.5854 3.9980 1.3420 C 0 0 0 0 0 0 -0.3643 3.3481 1.0768 C 0 0 0 0 0 0 -3.9557 4.0127 2.1549 C 0 0 0 0 0 0 -4.1464 5.1884 1.8499 O 0 0 0 0 0 0 -5.0793 3.2428 2.8401 C 0 0 0 0 0 0 -2.6869 -1.4570 -10.5621 H 0 0 0 0 0 0 -2.8180 -3.0043 -9.7159 H 0 0 0 0 0 0 -3.8885 -1.6716 -9.2827 H 0 0 0 0 0 0 -3.0853 0.1942 -7.8626 H 0 0 0 0 0 0 -1.4477 0.9847 -6.2265 H 0 0 0 0 0 0 -0.4028 -2.9518 -9.0732 H 0 0 0 0 0 0 1.7920 -2.7705 -6.3771 H 0 0 0 0 0 0 1.7015 -3.2397 -8.0737 H 0 0 0 0 0 0 2.4835 -1.7238 -7.6292 H 0 0 0 0 0 0 1.8728 -0.5562 -5.8513 H 0 0 0 0 0 0 -0.1075 1.2250 -4.5621 H 0 0 0 0 0 0 1.2342 1.9107 -5.4488 H 0 0 0 0 0 0 0.3960 -1.5936 -3.5388 H 0 0 0 0 0 0 0.5588 -1.6659 -1.8065 H 0 0 0 0 0 0 -2.3321 -1.0548 -3.9540 H 0 0 0 0 0 0 -3.9947 0.8030 -2.7920 H 0 0 0 0 0 0 -2.4299 1.9753 -0.8487 H 0 0 0 0 0 0 3.6469 0.2185 1.6363 H 0 0 0 0 0 0 4.1730 1.1167 0.2366 H 0 0 0 0 0 0 0.8680 0.2487 0.9620 H 0 0 0 0 0 0 -1.2197 0.2008 2.0989 H 0 0 0 0 0 0 -3.3387 1.3271 2.5711 H 0 0 0 0 0 0 -1.6774 5.0526 1.1203 H 0 0 0 0 0 0 0.4439 3.9218 0.6461 H 0 0 0 0 0 0 -4.7381 2.8421 3.7941 H 0 0 0 0 0 0 -5.9244 3.9047 3.0287 H 0 0 0 0 0 0 -5.4189 2.4234 2.2077 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 39 1 0 0 0 4 5 1 0 0 0 4 40 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 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 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 22 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00923589 > -26.9288 > 8.00458e-05 > 1 $$$$ ZINC00923594 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -13.0748 1.7667 3.1178 C 0 0 0 0 0 0 -11.8543 1.0610 2.5640 C 0 0 0 0 0 0 -11.1431 1.6172 1.4836 C 0 0 0 0 0 0 -10.0087 0.9608 0.9713 C 0 0 0 0 0 0 -9.5710 -0.2588 1.5344 C 0 0 0 0 0 0 -10.2845 -0.8170 2.6223 C 0 0 0 0 0 0 -11.4213 -0.1537 3.1307 C 0 0 0 0 0 0 -9.8464 -2.1265 3.2574 C 0 0 0 0 0 0 -8.4861 -0.8993 1.0601 N 0 0 0 0 0 0 -7.7072 -0.5835 -0.1280 C 0 0 0 0 0 0 -6.4042 -1.3136 -0.1525 C 0 0 0 0 0 0 -6.1886 -2.4180 -0.8679 N 0 0 0 0 0 0 -4.8848 -2.7716 -0.6002 N 0 0 0 0 0 0 -4.4348 -1.8565 0.2611 C 0 0 0 0 0 0 -5.3512 -0.9293 0.5950 N 0 0 0 0 0 0 -5.2460 0.2038 1.5024 C 0 0 0 0 0 0 -5.1702 1.5168 0.7897 C 0 0 0 0 0 0 -5.3832 2.8094 1.1806 C 0 0 0 0 0 0 -5.1623 3.6189 0.0316 C 0 0 0 0 0 0 -4.8309 2.7602 -0.9772 C 0 0 0 0 0 0 -4.8316 1.4767 -0.5304 O 0 0 0 0 0 0 -2.8053 -1.8845 0.9282 S 0 0 0 0 0 0 -1.9084 -1.7171 -0.6474 C 0 0 0 0 0 0 -1.8823 -0.2809 -1.1670 C 0 0 0 0 0 0 -2.0864 -0.0613 -2.3579 O 0 0 0 0 0 0 -1.6165 0.6619 -0.2460 N 0 0 0 0 0 0 -1.5177 2.0721 -0.3926 C 0 0 0 0 0 0 -1.2886 2.7185 -1.6314 C 0 0 0 0 0 0 -1.1982 4.1227 -1.6929 C 0 0 0 0 0 0 -1.3271 4.8946 -0.5228 C 0 0 0 0 0 0 -1.5419 4.2580 0.7146 C 0 0 0 0 0 0 -1.6308 2.8542 0.7774 C 0 0 0 0 0 0 -1.6651 4.9918 1.8578 O 0 0 0 0 0 0 -13.8052 1.0465 3.4877 H 0 0 0 0 0 0 -12.7892 2.4214 3.9413 H 0 0 0 0 0 0 -13.5590 2.3708 2.3500 H 0 0 0 0 0 0 -11.4630 2.5491 1.0410 H 0 0 0 0 0 0 -9.4882 1.4133 0.1416 H 0 0 0 0 0 0 -11.9664 -0.5785 3.9611 H 0 0 0 0 0 0 -8.8253 -2.0448 3.6306 H 0 0 0 0 0 0 -10.4884 -2.3986 4.0952 H 0 0 0 0 0 0 -9.8886 -2.9345 2.5265 H 0 0 0 0 0 0 -8.3272 -1.8314 1.4148 H 0 0 0 0 0 0 -7.5111 0.4865 -0.1932 H 0 0 0 0 0 0 -8.2789 -0.8555 -1.0165 H 0 0 0 0 0 0 -6.1117 0.1927 2.1651 H 0 0 0 0 0 0 -4.3733 0.0814 2.1423 H 0 0 0 0 0 0 -5.6619 3.1345 2.1725 H 0 0 0 0 0 0 -5.2279 4.6942 -0.0463 H 0 0 0 0 0 0 -4.5625 2.8835 -2.0171 H 0 0 0 0 0 0 -2.3402 -2.3764 -1.4017 H 0 0 0 0 0 0 -0.8798 -2.0455 -0.5017 H 0 0 0 0 0 0 -1.5546 0.3107 0.6972 H 0 0 0 0 0 0 -1.1762 2.1572 -2.5471 H 0 0 0 0 0 0 -1.0272 4.6064 -2.6433 H 0 0 0 0 0 0 -1.2558 5.9702 -0.5878 H 0 0 0 0 0 0 -1.8037 2.3853 1.7347 H 0 0 0 0 0 0 -1.5835 5.9230 1.7218 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 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 22 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC00923594 > -30.8778 > 0.000117561 > 1 $$$$ ZINC00924626 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 13.6859 2.8637 -4.6531 C 0 0 0 0 0 0 13.7121 2.9581 -3.2367 O 0 0 0 0 0 0 14.9389 2.9338 -2.6015 C 0 0 0 0 0 0 16.1772 2.8167 -3.2813 C 0 0 0 0 0 0 17.3872 2.8003 -2.5625 C 0 0 0 0 0 0 17.3744 2.9012 -1.1602 C 0 0 0 0 0 0 16.1520 3.0179 -0.4739 C 0 0 0 0 0 0 14.9315 3.0330 -1.1912 C 0 0 0 0 0 0 13.6512 3.1491 -0.5894 N 0 0 0 0 0 0 13.2812 3.2192 0.6996 C 0 0 0 0 0 0 14.0572 3.1962 1.6515 O 0 0 0 0 0 0 11.7812 3.3390 0.9731 C 0 0 0 0 0 0 10.7156 3.1702 -0.5018 S 0 0 0 0 0 0 9.1418 3.3612 0.2696 C 0 0 0 0 0 0 8.9319 3.5914 1.5707 N 0 0 0 0 0 0 7.5527 3.6626 1.7385 N 0 0 0 0 0 0 7.0266 3.4843 0.5241 C 0 0 0 0 0 0 7.9810 3.2858 -0.3988 N 0 0 0 0 0 0 7.7992 3.0256 -1.7726 C 0 0 0 0 0 0 7.9318 1.7093 -2.2631 C 0 0 0 0 0 0 7.7295 1.4452 -3.6316 C 0 0 0 0 0 0 7.3940 2.4944 -4.5099 C 0 0 0 0 0 0 7.2636 3.8092 -4.0210 C 0 0 0 0 0 0 7.4668 4.0765 -2.6531 C 0 0 0 0 0 0 5.5624 3.4444 0.2304 C 0 0 0 0 0 0 4.9971 2.0223 0.2948 C 0 0 0 0 0 0 3.5643 1.9813 -0.1111 C 0 0 0 0 0 0 3.1984 1.6137 -1.3527 N 0 0 0 0 0 0 3.8273 1.3222 -2.0827 H 0 0 0 0 0 0 1.8189 1.7088 -1.4110 C 0 0 0 0 0 0 0.8614 1.4623 -2.4105 C 0 0 0 0 0 0 -0.5007 1.6743 -2.1151 C 0 0 0 0 0 0 -0.8872 2.1272 -0.8352 C 0 0 0 0 0 0 0.0840 2.3719 0.1600 C 0 0 0 0 0 0 1.4518 2.1663 -0.1110 C 0 0 0 0 0 0 2.5666 2.3391 0.6923 N 0 0 0 0 0 0 14.2155 3.6963 -5.1181 H 0 0 0 0 0 0 14.1156 1.9223 -4.9981 H 0 0 0 0 0 0 12.6520 2.8987 -4.9962 H 0 0 0 0 0 0 16.2279 2.7379 -4.3559 H 0 0 0 0 0 0 18.3272 2.7109 -3.0878 H 0 0 0 0 0 0 18.3021 2.8900 -0.6064 H 0 0 0 0 0 0 16.1802 3.0954 0.6019 H 0 0 0 0 0 0 12.8858 3.1650 -1.2507 H 0 0 0 0 0 0 11.5978 4.3072 1.4403 H 0 0 0 0 0 0 11.5058 2.5763 1.7023 H 0 0 0 0 0 0 8.1940 0.9020 -1.5937 H 0 0 0 0 0 0 7.8378 0.4383 -4.0091 H 0 0 0 0 0 0 7.2431 2.2921 -5.5611 H 0 0 0 0 0 0 7.0117 4.6145 -4.6964 H 0 0 0 0 0 0 7.3686 5.0877 -2.2836 H 0 0 0 0 0 0 5.3741 3.8839 -0.7485 H 0 0 0 0 0 0 5.0428 4.0769 0.9517 H 0 0 0 0 0 0 5.0889 1.6310 1.3092 H 0 0 0 0 0 0 5.5703 1.3552 -0.3492 H 0 0 0 0 0 0 1.1583 1.1160 -3.3882 H 0 0 0 0 0 0 -1.2540 1.4898 -2.8696 H 0 0 0 0 0 0 -1.9337 2.2878 -0.6144 H 0 0 0 0 0 0 -0.2044 2.7180 1.1401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 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 13 1 0 0 0 12 45 1 0 0 0 12 46 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 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 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 36 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 M END > ZINC00924626 > -15.7067 > 0.000120051 > 1 $$$$ ZINC00924631 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 20.7409 1.5609 -3.2829 C 0 0 0 0 0 0 19.2745 1.9901 -3.2120 C 0 0 0 0 0 0 18.8186 1.8029 -1.8802 O 0 0 0 0 0 0 17.5145 2.1307 -1.5809 C 0 0 0 0 0 0 17.1002 1.9413 -0.2490 C 0 0 0 0 0 0 15.7864 2.2480 0.1529 C 0 0 0 0 0 0 14.8528 2.7484 -0.7847 C 0 0 0 0 0 0 15.2672 2.9489 -2.1179 C 0 0 0 0 0 0 16.5825 2.6413 -2.5167 C 0 0 0 0 0 0 13.5142 3.0987 -0.4593 N 0 0 0 0 0 0 12.7736 2.7623 0.6113 C 0 0 0 0 0 0 13.1512 2.0374 1.5276 O 0 0 0 0 0 0 11.3569 3.3280 0.6537 C 0 0 0 0 0 0 10.5489 3.4120 -0.9784 S 0 0 0 0 0 0 8.9076 3.7357 -0.4309 C 0 0 0 0 0 0 8.5748 4.3117 0.7308 N 0 0 0 0 0 0 7.1859 4.3581 0.7648 N 0 0 0 0 0 0 6.7780 3.8163 -0.3828 C 0 0 0 0 0 0 7.8119 3.4181 -1.1389 N 0 0 0 0 0 0 7.7577 2.7701 -2.3893 C 0 0 0 0 0 0 7.9669 1.3770 -2.4698 C 0 0 0 0 0 0 7.8926 0.7268 -3.7168 C 0 0 0 0 0 0 7.6076 1.4661 -4.8816 C 0 0 0 0 0 0 7.4007 2.8573 -4.8016 C 0 0 0 0 0 0 7.4759 3.5111 -3.5564 C 0 0 0 0 0 0 5.3396 3.6184 -0.7295 C 0 0 0 0 0 0 4.7731 2.3580 -0.0620 C 0 0 0 0 0 0 3.3082 2.2158 -0.3098 C 0 0 0 0 0 0 2.7245 1.5556 -1.3510 N 0 0 0 0 0 0 3.2340 1.0618 -2.0745 H 0 0 0 0 0 0 1.3381 1.6572 -1.2505 C 0 0 0 0 0 0 0.3165 1.1576 -2.0526 C 0 0 0 0 0 0 -1.0045 1.4549 -1.6513 C 0 0 0 0 0 0 -1.2682 2.2204 -0.4956 C 0 0 0 0 0 0 -0.2225 2.7222 0.3099 C 0 0 0 0 0 0 1.0743 2.4220 -0.0953 C 0 0 0 0 0 0 21.1376 1.6867 -4.2903 H 0 0 0 0 0 0 21.3538 2.1542 -2.6040 H 0 0 0 0 0 0 20.8540 0.5126 -3.0057 H 0 0 0 0 0 0 18.6829 1.3901 -3.9051 H 0 0 0 0 0 0 19.1849 3.0382 -3.5017 H 0 0 0 0 0 0 17.8030 1.5576 0.4761 H 0 0 0 0 0 0 15.5252 2.0960 1.1891 H 0 0 0 0 0 0 14.5783 3.3373 -2.8532 H 0 0 0 0 0 0 16.8529 2.8070 -3.5479 H 0 0 0 0 0 0 13.0138 3.6300 -1.1553 H 0 0 0 0 0 0 11.3849 4.3219 1.1014 H 0 0 0 0 0 0 10.7598 2.6984 1.3149 H 0 0 0 0 0 0 8.2019 0.8057 -1.5825 H 0 0 0 0 0 0 8.0703 -0.3376 -3.7841 H 0 0 0 0 0 0 7.5648 0.9681 -5.8407 H 0 0 0 0 0 0 7.1989 3.4247 -5.6996 H 0 0 0 0 0 0 7.3300 4.5811 -3.5047 H 0 0 0 0 0 0 5.2159 3.5763 -1.8115 H 0 0 0 0 0 0 4.7931 4.5005 -0.3928 H 0 0 0 0 0 0 4.9493 2.3977 1.0147 H 0 0 0 0 0 0 5.2955 1.4719 -0.4257 H 0 0 0 0 0 0 0.4989 0.5685 -2.9412 H 0 0 0 0 0 0 -1.8371 1.0885 -2.2407 H 0 0 0 0 0 0 -2.2972 2.4251 -0.2228 H 0 0 0 0 0 0 -0.4434 3.3066 1.1932 H 0 0 0 0 0 0 2.3122 2.7500 0.4534 N 0 3 0 0 0 0 2.4672 3.2935 1.2954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 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 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 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 62 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC00924631 > 28.4089 > 9.07087e-05 > 1 $$$$ ZINC00925239 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.5457 -3.3327 -5.4016 C 0 0 0 0 0 0 -0.3854 -4.1099 -5.6602 O 0 0 0 0 0 0 0.4707 -4.3692 -4.6134 C 0 0 0 0 0 0 1.6082 -5.1497 -4.9007 C 0 0 0 0 0 0 2.5414 -5.4645 -3.8949 C 0 0 0 0 0 0 2.3414 -4.9999 -2.5791 C 0 0 0 0 0 0 1.2072 -4.2173 -2.2800 C 0 0 0 0 0 0 0.2770 -3.9025 -3.2892 C 0 0 0 0 0 0 3.2798 -5.3010 -1.5678 N 0 0 0 0 0 0 4.0616 -4.4372 -0.9025 C 0 0 0 0 0 0 4.8061 -5.0549 0.0184 N 0 0 0 0 0 0 4.4854 -6.4045 -0.0785 N 0 0 0 0 0 0 3.5598 -6.5030 -1.0404 C 0 0 0 0 0 0 2.7756 -7.9984 -1.5538 S 0 0 0 0 0 0 3.6667 -9.1751 -0.4763 C 0 0 0 0 0 0 3.2515 -10.6373 -0.6429 C 0 0 0 0 0 0 3.9076 -11.5077 -0.0769 O 0 0 0 0 0 0 2.1773 -10.8707 -1.4176 N 0 0 0 0 0 0 1.5451 -12.0937 -1.7712 C 0 0 0 0 0 0 1.7920 -13.3287 -1.1260 C 0 0 0 0 0 0 1.1114 -14.4939 -1.5312 C 0 0 0 0 0 0 0.1671 -14.4499 -2.5841 C 0 0 0 0 0 0 -0.0819 -13.2131 -3.2191 C 0 0 0 0 0 0 0.5978 -12.0476 -2.8149 C 0 0 0 0 0 0 -0.5693 -15.6661 -3.0373 C 0 0 0 0 0 0 -1.3998 -15.6581 -3.9478 O 0 0 0 0 0 0 -0.2344 -16.7728 -2.3498 O 0 0 0 0 0 0 -0.8549 -18.0041 -2.6744 C 0 0 0 0 0 0 4.0559 -2.9587 -1.1246 C 0 0 0 0 0 0 3.2605 -2.2697 -0.1202 N 0 0 0 0 0 0 2.8672 -0.9848 -0.1179 C 0 0 0 0 0 0 2.2096 -0.4804 1.0231 C 0 0 0 0 0 0 1.7781 0.8598 1.0602 C 0 0 0 0 0 0 2.0018 1.7027 -0.0434 C 0 0 0 0 0 0 2.6578 1.2062 -1.1843 C 0 0 0 0 0 0 3.0905 -0.1337 -1.2239 C 0 0 0 0 0 0 1.5856 2.9894 -0.0081 F 0 0 0 0 0 0 -1.2862 -2.3322 -5.0531 H 0 0 0 0 0 0 -2.1171 -3.2221 -6.3231 H 0 0 0 0 0 0 -2.1937 -3.8151 -4.6684 H 0 0 0 0 0 0 1.7641 -5.5097 -5.9073 H 0 0 0 0 0 0 3.4069 -6.0638 -4.1385 H 0 0 0 0 0 0 1.0491 -3.8495 -1.2758 H 0 0 0 0 0 0 -0.5767 -3.2995 -3.0208 H 0 0 0 0 0 0 4.7370 -9.0995 -0.6722 H 0 0 0 0 0 0 3.5133 -8.8962 0.5668 H 0 0 0 0 0 0 1.7989 -10.0345 -1.8388 H 0 0 0 0 0 0 2.4955 -13.4114 -0.3115 H 0 0 0 0 0 0 1.3263 -15.4202 -1.0184 H 0 0 0 0 0 0 -0.8006 -13.1538 -4.0247 H 0 0 0 0 0 0 0.3848 -11.1174 -3.3213 H 0 0 0 0 0 0 -1.9353 -17.9426 -2.5375 H 0 0 0 0 0 0 -0.6503 -18.2812 -3.7094 H 0 0 0 0 0 0 -0.4735 -18.7944 -2.0280 H 0 0 0 0 0 0 3.6866 -2.7411 -2.1269 H 0 0 0 0 0 0 5.0843 -2.5977 -1.0784 H 0 0 0 0 0 0 3.1944 -2.7817 0.7510 H 0 0 0 0 0 0 2.0284 -1.1128 1.8798 H 0 0 0 0 0 0 1.2749 1.2452 1.9342 H 0 0 0 0 0 0 2.8282 1.8575 -2.0284 H 0 0 0 0 0 0 3.5920 -0.4868 -2.1117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 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 45 1 0 0 0 15 46 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 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC00925239 > -3.02111 > 5.93674e-05 > 1 $$$$ ZINC00925245 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -8.1474 -3.8277 1.5332 C 0 0 0 0 0 0 -8.4580 -2.5266 2.0100 O 0 0 0 0 0 0 -8.2297 -1.4556 1.1751 C 0 0 0 0 0 0 -8.5379 -0.1773 1.6815 C 0 0 0 0 0 0 -8.3358 0.9766 0.9012 C 0 0 0 0 0 0 -7.8202 0.8620 -0.4059 C 0 0 0 0 0 0 -7.5127 -0.4125 -0.9250 C 0 0 0 0 0 0 -7.7132 -1.5647 -0.1403 C 0 0 0 0 0 0 -7.6257 2.0173 -1.1948 N 0 0 0 0 0 0 -8.5643 2.8673 -1.6384 C 0 0 0 0 0 0 -8.0280 3.8774 -2.3288 N 0 0 0 0 0 0 -6.6567 3.6461 -2.3349 N 0 0 0 0 0 0 -6.4624 2.5215 -1.6353 C 0 0 0 0 0 0 -4.8951 1.7843 -1.3011 S 0 0 0 0 0 0 -3.8222 2.9586 -2.2001 C 0 0 0 0 0 0 -2.3279 2.6403 -2.1314 C 0 0 0 0 0 0 -1.5533 3.2673 -2.8496 O 0 0 0 0 0 0 -1.9605 1.6799 -1.2677 N 0 0 0 0 0 0 -0.6861 1.1407 -0.9536 C 0 0 0 0 0 0 0.5321 1.5949 -1.5099 C 0 0 0 0 0 0 1.7500 0.9990 -1.1354 C 0 0 0 0 0 0 1.7703 -0.0602 -0.1976 C 0 0 0 0 0 0 0.5528 -0.5051 0.3530 C 0 0 0 0 0 0 -0.6811 0.0860 -0.0150 C 0 0 0 0 0 0 -1.9057 -0.3067 0.4912 O 0 0 0 0 0 0 -1.9320 -1.3533 1.4506 C 0 0 0 0 0 0 2.9151 -0.7001 0.2248 O 0 0 0 0 0 0 4.1585 -0.2721 -0.3119 C 0 0 0 0 0 0 -10.0248 2.7329 -1.3476 C 0 0 0 0 0 0 -10.4423 3.6284 -0.2802 N 0 0 0 0 0 0 -11.6198 3.6490 0.3669 C 0 0 0 0 0 0 -12.6054 2.6586 0.1546 C 0 0 0 0 0 0 -13.8259 2.7131 0.8556 C 0 0 0 0 0 0 -14.0687 3.7542 1.7699 C 0 0 0 0 0 0 -13.0911 4.7425 1.9843 C 0 0 0 0 0 0 -11.8698 4.6900 1.2847 C 0 0 0 0 0 0 -15.2414 3.8045 2.4426 F 0 0 0 0 0 0 -8.3780 -4.5590 2.3079 H 0 0 0 0 0 0 -8.7401 -4.0821 0.6535 H 0 0 0 0 0 0 -7.0870 -3.9229 1.2957 H 0 0 0 0 0 0 -8.9341 -0.0832 2.6821 H 0 0 0 0 0 0 -8.5823 1.9468 1.3093 H 0 0 0 0 0 0 -7.1167 -0.5117 -1.9256 H 0 0 0 0 0 0 -7.4618 -2.5214 -0.5715 H 0 0 0 0 0 0 -3.9732 3.9623 -1.8016 H 0 0 0 0 0 0 -4.1196 2.9836 -3.2491 H 0 0 0 0 0 0 -2.7251 1.2491 -0.7641 H 0 0 0 0 0 0 0.5630 2.4007 -2.2264 H 0 0 0 0 0 0 2.6551 1.3769 -1.5852 H 0 0 0 0 0 0 0.5980 -1.3134 1.0656 H 0 0 0 0 0 0 -1.5400 -2.2834 1.0370 H 0 0 0 0 0 0 -1.3676 -1.0883 2.3457 H 0 0 0 0 0 0 -2.9628 -1.5368 1.7540 H 0 0 0 0 0 0 4.1924 -0.4044 -1.3942 H 0 0 0 0 0 0 4.3599 0.7719 -0.0682 H 0 0 0 0 0 0 4.9612 -0.8711 0.1180 H 0 0 0 0 0 0 -10.5814 2.9716 -2.2549 H 0 0 0 0 0 0 -10.2553 1.6978 -1.0954 H 0 0 0 0 0 0 -9.8378 4.4348 -0.1810 H 0 0 0 0 0 0 -12.4466 1.8491 -0.5410 H 0 0 0 0 0 0 -14.5795 1.9571 0.6944 H 0 0 0 0 0 0 -13.2817 5.5399 2.6867 H 0 0 0 0 0 0 -11.1306 5.4572 1.4630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 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 45 1 0 0 0 15 46 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 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 27 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 51 1 0 0 0 26 52 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 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC00925245 > -7.15188 > 0.000114708 > 1 $$$$ ZINC00925362 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 7.5918 -15.1433 2.0248 C 0 0 0 0 0 0 6.8097 -14.0145 1.3858 C 0 0 0 0 0 0 5.5431 -13.6561 1.8887 C 0 0 0 0 0 0 4.8152 -12.6086 1.2921 C 0 0 0 0 0 0 5.3439 -11.9104 0.1876 C 0 0 0 0 0 0 6.6128 -12.2733 -0.3164 C 0 0 0 0 0 0 7.3410 -13.3206 0.2802 C 0 0 0 0 0 0 4.6212 -10.9132 -0.3528 N 0 0 0 0 0 0 4.9134 -10.1493 -1.5552 C 0 0 0 0 0 0 4.0304 -8.9486 -1.6726 C 0 0 0 0 0 0 2.7645 -8.9861 -2.0979 N 0 0 0 0 0 0 2.2973 -7.6791 -2.0138 N 0 0 0 0 0 0 3.3093 -6.9491 -1.5298 C 0 0 0 0 0 0 4.3941 -7.7086 -1.3106 N 0 0 0 0 0 0 5.6424 -7.3004 -0.7906 C 0 0 0 0 0 0 6.4581 -6.4105 -1.5195 C 0 0 0 0 0 0 7.7073 -6.0114 -1.0056 C 0 0 0 0 0 0 8.1586 -6.5028 0.2449 C 0 0 0 0 0 0 7.3370 -7.3950 0.9621 C 0 0 0 0 0 0 6.0868 -7.7936 0.4531 C 0 0 0 0 0 0 9.3637 -6.1679 0.8207 O 0 0 0 0 0 0 10.2153 -5.2709 0.1227 C 0 0 0 0 0 0 3.2459 -5.2181 -1.1907 S 0 0 0 0 0 0 1.5972 -4.8505 -1.8863 C 0 0 0 0 0 0 1.1827 -3.3821 -1.7926 C 0 0 0 0 0 0 0.2630 -2.9774 -2.4986 O 0 0 0 0 0 0 1.8735 -2.6217 -0.9248 N 0 0 0 0 0 0 1.7393 -1.2440 -0.6023 C 0 0 0 0 0 0 0.6135 -0.4581 -0.9428 C 0 0 0 0 0 0 0.5563 0.8983 -0.5700 C 0 0 0 0 0 0 1.6073 1.4980 0.1496 C 0 0 0 0 0 0 2.7300 0.7084 0.4978 C 0 0 0 0 0 0 2.7899 -0.6488 0.1263 C 0 0 0 0 0 0 1.4641 2.8298 0.4709 O 0 0 0 0 0 0 2.5110 3.4620 1.1920 C 0 0 0 0 0 0 7.3411 -16.0913 1.5482 H 0 0 0 0 0 0 8.6652 -14.9806 1.9229 H 0 0 0 0 0 0 7.3641 -15.2223 3.0882 H 0 0 0 0 0 0 5.1226 -14.1823 2.7333 H 0 0 0 0 0 0 3.8469 -12.3491 1.6941 H 0 0 0 0 0 0 7.0464 -11.7617 -1.1616 H 0 0 0 0 0 0 8.3093 -13.5883 -0.1170 H 0 0 0 0 0 0 3.6693 -10.8008 -0.0282 H 0 0 0 0 0 0 4.7563 -10.7826 -2.4294 H 0 0 0 0 0 0 5.9577 -9.8375 -1.5709 H 0 0 0 0 0 0 6.1283 -6.0280 -2.4748 H 0 0 0 0 0 0 8.3011 -5.3270 -1.5916 H 0 0 0 0 0 0 7.6728 -7.7791 1.9144 H 0 0 0 0 0 0 5.4764 -8.4842 1.0181 H 0 0 0 0 0 0 10.5148 -5.6766 -0.8445 H 0 0 0 0 0 0 9.7388 -4.3005 -0.0230 H 0 0 0 0 0 0 11.1215 -5.1082 0.7061 H 0 0 0 0 0 0 0.8445 -5.4486 -1.3715 H 0 0 0 0 0 0 1.5780 -5.1480 -2.9355 H 0 0 0 0 0 0 2.6345 -3.1138 -0.4797 H 0 0 0 0 0 0 -0.2242 -0.8704 -1.4842 H 0 0 0 0 0 0 -0.3082 1.4873 -0.8386 H 0 0 0 0 0 0 3.5596 1.1200 1.0510 H 0 0 0 0 0 0 3.6580 -1.2278 0.4052 H 0 0 0 0 0 0 2.2498 4.5062 1.3633 H 0 0 0 0 0 0 2.6616 2.9959 2.1667 H 0 0 0 0 0 0 3.4475 3.4441 0.6330 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 9 44 1 0 0 0 9 45 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 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 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00925362 > 1.38427 > 0.000108248 > 1 $$$$ ZINC00925364 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.5099 -3.6948 0.1281 C 0 0 0 0 0 0 0.0430 -2.2862 0.0609 C 0 0 0 0 0 0 -0.0879 -1.5289 -1.1203 C 0 0 0 0 0 0 0.4253 -0.2190 -1.1817 C 0 0 0 0 0 0 1.0723 0.3474 -0.0648 C 0 0 0 0 0 0 1.2006 -0.4130 1.1188 C 0 0 0 0 0 0 0.6874 -1.7230 1.1805 C 0 0 0 0 0 0 1.5454 1.6028 -0.1599 N 0 0 0 0 0 0 2.3386 2.3345 0.8152 C 0 0 0 0 0 0 2.4186 3.7893 0.4806 C 0 0 0 0 0 0 3.2451 4.3062 -0.4329 N 0 0 0 0 0 0 2.9722 5.6697 -0.4621 N 0 0 0 0 0 0 1.9901 5.8752 0.4240 C 0 0 0 0 0 0 1.6288 4.7292 1.0220 N 0 0 0 0 0 0 0.6186 4.5435 1.9920 C 0 0 0 0 0 0 -0.5151 3.7607 1.6915 C 0 0 0 0 0 0 -1.5177 3.5629 2.6603 C 0 0 0 0 0 0 -1.3992 4.1497 3.9449 C 0 0 0 0 0 0 -0.2619 4.9297 4.2344 C 0 0 0 0 0 0 0.7441 5.1264 3.2695 C 0 0 0 0 0 0 -2.3299 4.0102 4.9502 O 0 0 0 0 0 0 -3.4848 3.2256 4.6901 C 0 0 0 0 0 0 1.2358 7.4316 0.7704 S 0 0 0 0 0 0 2.1679 8.4768 -0.4036 C 0 0 0 0 0 0 1.7764 9.9555 -0.3966 C 0 0 0 0 0 0 2.3664 10.7290 -1.1466 O 0 0 0 0 0 0 0.7943 10.3100 0.4477 N 0 0 0 0 0 0 0.1941 11.5683 0.7128 C 0 0 0 0 0 0 0.5439 12.7736 0.0580 C 0 0 0 0 0 0 -0.1103 13.9741 0.3899 C 0 0 0 0 0 0 -1.1148 13.9794 1.3737 C 0 0 0 0 0 0 -1.4674 12.7839 2.0276 C 0 0 0 0 0 0 -0.8157 11.5679 1.7023 C 0 0 0 0 0 0 -1.1056 10.3559 2.2989 O 0 0 0 0 0 0 -2.1173 10.3200 3.2944 C 0 0 0 0 0 0 -0.4845 -4.1705 -0.8528 H 0 0 0 0 0 0 0.0732 -4.3101 0.8140 H 0 0 0 0 0 0 -1.5431 -3.6775 0.4752 H 0 0 0 0 0 0 -0.5814 -1.9477 -1.9852 H 0 0 0 0 0 0 0.3146 0.3441 -2.0967 H 0 0 0 0 0 0 1.6908 -0.0111 1.9919 H 0 0 0 0 0 0 0.7926 -2.2925 2.0924 H 0 0 0 0 0 0 1.5416 2.0331 -1.0759 H 0 0 0 0 0 0 1.9276 2.2141 1.8176 H 0 0 0 0 0 0 3.3500 1.9263 0.8339 H 0 0 0 0 0 0 -0.6177 3.3022 0.7179 H 0 0 0 0 0 0 -2.3675 2.9548 2.3911 H 0 0 0 0 0 0 -0.1624 5.3814 5.2106 H 0 0 0 0 0 0 1.6074 5.7285 3.5138 H 0 0 0 0 0 0 -4.0740 3.6423 3.8721 H 0 0 0 0 0 0 -3.2213 2.1930 4.4573 H 0 0 0 0 0 0 -4.1174 3.2117 5.5775 H 0 0 0 0 0 0 3.2328 8.4058 -0.1797 H 0 0 0 0 0 0 2.0282 8.0927 -1.4146 H 0 0 0 0 0 0 0.4160 9.5501 0.9983 H 0 0 0 0 0 0 1.3091 12.8059 -0.7020 H 0 0 0 0 0 0 0.1616 14.8906 -0.1135 H 0 0 0 0 0 0 -1.6161 14.9023 1.6272 H 0 0 0 0 0 0 -2.2426 12.8276 2.7765 H 0 0 0 0 0 0 -2.2244 9.2989 3.6607 H 0 0 0 0 0 0 -1.8606 10.9504 4.1468 H 0 0 0 0 0 0 -3.0833 10.6286 2.8926 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 9 44 1 0 0 0 9 45 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 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 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00925364 > -2.84789 > 5.63176e-05 > 1 $$$$ ZINC00925375 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 9.2354 -6.0425 1.4169 C 0 0 0 0 0 0 7.9749 -6.4400 0.6770 C 0 0 0 0 0 0 7.0885 -7.3784 1.2444 C 0 0 0 0 0 0 5.9146 -7.7458 0.5596 C 0 0 0 0 0 0 5.6209 -7.1758 -0.6974 C 0 0 0 0 0 0 6.5087 -6.2379 -1.2660 C 0 0 0 0 0 0 7.6811 -5.8693 -0.5786 C 0 0 0 0 0 0 4.4508 -7.5568 -1.3904 N 0 0 0 0 0 0 4.1536 -8.7720 -1.8751 C 0 0 0 0 0 0 2.9465 -8.7926 -2.4471 N 0 0 0 0 0 0 2.4489 -7.4996 -2.3280 N 0 0 0 0 0 0 3.3844 -6.7951 -1.6797 C 0 0 0 0 0 0 3.2522 -5.0923 -1.2338 S 0 0 0 0 0 0 1.5982 -4.7404 -1.9274 C 0 0 0 0 0 0 1.1091 -3.3057 -1.7251 C 0 0 0 0 0 0 0.0195 -2.9803 -2.1886 O 0 0 0 0 0 0 1.9195 -2.4883 -1.0294 N 0 0 0 0 0 0 1.7614 -1.1228 -0.6677 C 0 0 0 0 0 0 0.7789 -0.2657 -1.2169 C 0 0 0 0 0 0 0.7029 1.0796 -0.8091 C 0 0 0 0 0 0 1.5984 1.6008 0.1440 C 0 0 0 0 0 0 2.5865 0.7446 0.6876 C 0 0 0 0 0 0 2.6653 -0.6015 0.2811 C 0 0 0 0 0 0 1.4484 2.9277 0.4821 O 0 0 0 0 0 0 2.3288 3.4763 1.4515 C 0 0 0 0 0 0 5.0402 -9.9684 -1.7408 C 0 0 0 0 0 0 4.6147 -10.8315 -0.6503 N 0 0 0 0 0 0 5.2784 -11.8684 -0.1104 C 0 0 0 0 0 0 6.5981 -12.1919 -0.4926 C 0 0 0 0 0 0 7.2638 -13.2835 0.0983 C 0 0 0 0 0 0 6.6183 -14.0704 1.0833 C 0 0 0 0 0 0 5.3018 -13.7401 1.4581 C 0 0 0 0 0 0 4.6349 -12.6499 0.8683 C 0 0 0 0 0 0 7.1928 -15.1525 1.7126 O 0 0 0 0 0 0 8.5135 -15.5199 1.3424 C 0 0 0 0 0 0 9.6052 -6.8667 2.0277 H 0 0 0 0 0 0 10.0255 -5.7613 0.7200 H 0 0 0 0 0 0 9.0359 -5.1933 2.0709 H 0 0 0 0 0 0 7.3039 -7.8217 2.2062 H 0 0 0 0 0 0 5.2446 -8.4713 0.9997 H 0 0 0 0 0 0 6.2930 -5.7968 -2.2287 H 0 0 0 0 0 0 8.3529 -5.1472 -1.0201 H 0 0 0 0 0 0 0.8687 -5.4138 -1.4760 H 0 0 0 0 0 0 1.6057 -4.9503 -2.9976 H 0 0 0 0 0 0 2.7553 -2.9465 -0.6955 H 0 0 0 0 0 0 0.0733 -0.6101 -1.9573 H 0 0 0 0 0 0 -0.0536 1.7221 -1.2351 H 0 0 0 0 0 0 3.2974 1.0961 1.4189 H 0 0 0 0 0 0 3.4287 -1.2323 0.7123 H 0 0 0 0 0 0 2.0774 4.5245 1.6128 H 0 0 0 0 0 0 2.2357 2.9639 2.4099 H 0 0 0 0 0 0 3.3661 3.4340 1.1169 H 0 0 0 0 0 0 5.0089 -10.5295 -2.6758 H 0 0 0 0 0 0 6.0714 -9.6452 -1.5973 H 0 0 0 0 0 0 3.6308 -10.7408 -0.4301 H 0 0 0 0 0 0 7.1200 -11.6150 -1.2402 H 0 0 0 0 0 0 8.2713 -13.4955 -0.2234 H 0 0 0 0 0 0 4.7984 -14.3325 2.2077 H 0 0 0 0 0 0 3.6256 -12.4236 1.1790 H 0 0 0 0 0 0 8.8192 -16.3923 1.9198 H 0 0 0 0 0 0 8.5719 -15.7869 0.2863 H 0 0 0 0 0 0 9.2239 -14.7196 1.5537 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 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 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00925375 > 0.120786 > 7.57229e-05 > 1 $$$$ ZINC00925392 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.2963 -4.6540 1.0834 C 0 0 0 0 0 0 -0.3701 -3.8173 0.1495 O 0 0 0 0 0 0 0.0386 -2.5064 0.0437 C 0 0 0 0 0 0 -0.6249 -1.7066 -0.9065 C 0 0 0 0 0 0 -0.2747 -0.3549 -1.0838 C 0 0 0 0 0 0 0.7496 0.2213 -0.3082 C 0 0 0 0 0 0 1.4207 -0.5727 0.6467 C 0 0 0 0 0 0 1.0693 -1.9253 0.8222 C 0 0 0 0 0 0 1.0543 1.5168 -0.4985 N 0 0 0 0 0 0 2.1316 2.2808 0.1111 C 0 0 0 0 0 0 1.9617 3.7492 -0.1124 C 0 0 0 0 0 0 2.2988 4.3826 -1.2391 N 0 0 0 0 0 0 1.9409 5.7127 -1.0472 N 0 0 0 0 0 0 1.3995 5.7839 0.1748 C 0 0 0 0 0 0 1.3994 4.5836 0.7752 N 0 0 0 0 0 0 0.8958 4.2578 2.0538 C 0 0 0 0 0 0 -0.2125 3.3949 2.1782 C 0 0 0 0 0 0 -0.7072 3.0551 3.4520 C 0 0 0 0 0 0 -0.0982 3.5774 4.6203 C 0 0 0 0 0 0 1.0089 4.4385 4.4840 C 0 0 0 0 0 0 1.5080 4.7781 3.2122 C 0 0 0 0 0 0 -0.5148 3.2989 5.9028 O 0 0 0 0 0 0 -1.6311 2.4375 6.0732 C 0 0 0 0 0 0 0.7433 7.2444 0.9172 S 0 0 0 0 0 0 1.1349 8.4410 -0.4073 C 0 0 0 0 0 0 0.7099 9.8807 -0.1158 C 0 0 0 0 0 0 1.0910 10.7748 -0.8665 O 0 0 0 0 0 0 -0.0637 10.0690 0.9680 N 0 0 0 0 0 0 -0.6181 11.2618 1.5070 C 0 0 0 0 0 0 -1.1550 11.1876 2.8106 C 0 0 0 0 0 0 -1.7346 12.3210 3.4129 C 0 0 0 0 0 0 -1.7884 13.5409 2.7134 C 0 0 0 0 0 0 -1.2644 13.6234 1.4099 C 0 0 0 0 0 0 -0.6842 12.4908 0.8060 C 0 0 0 0 0 0 1.3591 -4.7410 0.8535 H 0 0 0 0 0 0 0.1751 -4.2881 2.1038 H 0 0 0 0 0 0 -0.1328 -5.6549 1.0396 H 0 0 0 0 0 0 -1.4121 -2.1380 -1.5070 H 0 0 0 0 0 0 -0.8041 0.2302 -1.8212 H 0 0 0 0 0 0 2.2116 -0.1644 1.2564 H 0 0 0 0 0 0 1.6080 -2.4956 1.5625 H 0 0 0 0 0 0 0.6344 1.9825 -1.2932 H 0 0 0 0 0 0 2.1907 2.0812 1.1811 H 0 0 0 0 0 0 3.0826 1.9711 -0.3244 H 0 0 0 0 0 0 -0.6838 2.9833 1.2967 H 0 0 0 0 0 0 -1.5548 2.3893 3.5042 H 0 0 0 0 0 0 1.4799 4.8414 5.3688 H 0 0 0 0 0 0 2.3590 5.4391 3.1318 H 0 0 0 0 0 0 -1.8356 2.3200 7.1374 H 0 0 0 0 0 0 -2.5279 2.8502 5.6093 H 0 0 0 0 0 0 -1.4354 1.4454 5.6641 H 0 0 0 0 0 0 2.2101 8.4326 -0.5904 H 0 0 0 0 0 0 0.6517 8.1260 -1.3327 H 0 0 0 0 0 0 -0.2299 9.2224 1.4927 H 0 0 0 0 0 0 -1.1231 10.2604 3.3641 H 0 0 0 0 0 0 -2.1384 12.2544 4.4127 H 0 0 0 0 0 0 -2.2327 14.4116 3.1740 H 0 0 0 0 0 0 -1.3074 14.5567 0.8675 H 0 0 0 0 0 0 -0.3028 12.5914 -0.1988 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 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 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 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 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 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 23 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC00925392 > 1.94592 > 5.39564e-05 > 1 $$$$ ZINC00925394 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 8.5367 -15.5677 1.3067 C 0 0 0 0 0 0 7.2677 -15.1625 1.7986 O 0 0 0 0 0 0 6.6356 -14.1088 1.1766 C 0 0 0 0 0 0 5.3764 -13.7328 1.6822 C 0 0 0 0 0 0 4.6572 -12.6666 1.1101 C 0 0 0 0 0 0 5.1896 -11.9560 0.0172 C 0 0 0 0 0 0 6.4510 -12.3261 -0.4971 C 0 0 0 0 0 0 7.1691 -13.3932 0.0768 C 0 0 0 0 0 0 4.4787 -10.9399 -0.5021 N 0 0 0 0 0 0 4.7783 -10.1535 -1.6882 C 0 0 0 0 0 0 3.9082 -8.9411 -1.7792 C 0 0 0 0 0 0 2.6422 -8.9559 -2.2050 N 0 0 0 0 0 0 2.1891 -7.6461 -2.0923 N 0 0 0 0 0 0 3.2084 -6.9377 -1.5921 C 0 0 0 0 0 0 4.2850 -7.7133 -1.3902 N 0 0 0 0 0 0 5.5375 -7.3304 -0.8615 C 0 0 0 0 0 0 6.3662 -6.4392 -1.5740 C 0 0 0 0 0 0 7.6197 -6.0658 -1.0517 C 0 0 0 0 0 0 8.0623 -6.5844 0.1909 C 0 0 0 0 0 0 7.2276 -7.4774 0.8918 C 0 0 0 0 0 0 5.9730 -7.8504 0.3744 C 0 0 0 0 0 0 9.2710 -6.2758 0.7740 O 0 0 0 0 0 0 10.1324 -5.3726 0.0964 C 0 0 0 0 0 0 3.1652 -5.2135 -1.2167 S 0 0 0 0 0 0 1.4822 -4.8306 -1.8174 C 0 0 0 0 0 0 1.0639 -3.3678 -1.6634 C 0 0 0 0 0 0 0.0026 -2.9997 -2.1594 O 0 0 0 0 0 0 1.8999 -2.5755 -0.9688 N 0 0 0 0 0 0 1.8049 -1.1950 -0.6432 C 0 0 0 0 0 0 0.8701 -0.3053 -1.2230 C 0 0 0 0 0 0 0.8559 1.0519 -0.8490 C 0 0 0 0 0 0 1.7670 1.5528 0.1001 C 0 0 0 0 0 0 2.7073 0.6636 0.6747 C 0 0 0 0 0 0 2.7242 -0.6945 0.3021 C 0 0 0 0 0 0 1.6786 2.8933 0.4041 O 0 0 0 0 0 0 2.5736 3.4221 1.3711 C 0 0 0 0 0 0 8.9002 -16.4077 1.8985 H 0 0 0 0 0 0 8.4751 -15.8982 0.2690 H 0 0 0 0 0 0 9.2708 -14.7650 1.3885 H 0 0 0 0 0 0 4.9583 -14.2706 2.5202 H 0 0 0 0 0 0 3.6946 -12.4037 1.5231 H 0 0 0 0 0 0 6.8880 -11.8043 -1.3341 H 0 0 0 0 0 0 8.1291 -13.6425 -0.3471 H 0 0 0 0 0 0 3.5295 -10.8190 -0.1718 H 0 0 0 0 0 0 4.6138 -10.7659 -2.5758 H 0 0 0 0 0 0 5.8259 -9.8524 -1.6981 H 0 0 0 0 0 0 6.0430 -6.0363 -2.5232 H 0 0 0 0 0 0 8.2238 -5.3797 -1.6251 H 0 0 0 0 0 0 7.5565 -7.8814 1.8383 H 0 0 0 0 0 0 5.3521 -8.5416 0.9271 H 0 0 0 0 0 0 10.4306 -5.7612 -0.8783 H 0 0 0 0 0 0 9.6653 -4.3951 -0.0305 H 0 0 0 0 0 0 11.0387 -5.2302 0.6849 H 0 0 0 0 0 0 0.7593 -5.4472 -1.2821 H 0 0 0 0 0 0 1.4091 -5.0977 -2.8723 H 0 0 0 0 0 0 2.7075 -3.0649 -0.6114 H 0 0 0 0 0 0 0.1547 -0.6331 -1.9615 H 0 0 0 0 0 0 0.1354 1.7193 -1.2983 H 0 0 0 0 0 0 3.4276 0.9984 1.4046 H 0 0 0 0 0 0 3.4521 -1.3503 0.7567 H 0 0 0 0 0 0 2.3714 4.4847 1.5049 H 0 0 0 0 0 0 2.4453 2.9378 2.3401 H 0 0 0 0 0 0 3.6114 3.3221 1.0503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 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 1 0 0 0 10 45 1 0 0 0 10 46 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 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC00925394 > 0.531801 > 0.000102137 > 1 $$$$ ZINC00925395 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.0009 -4.3582 0.8390 C 0 0 0 0 0 0 -0.1248 -3.5190 -0.2996 O 0 0 0 0 0 0 0.3740 -2.2377 -0.2211 C 0 0 0 0 0 0 0.2557 -1.4361 -1.3727 C 0 0 0 0 0 0 0.7367 -0.1133 -1.3845 C 0 0 0 0 0 0 1.3459 0.4315 -0.2378 C 0 0 0 0 0 0 1.4692 -0.3647 0.9213 C 0 0 0 0 0 0 0.9879 -1.6883 0.9310 C 0 0 0 0 0 0 1.7884 1.7002 -0.2810 N 0 0 0 0 0 0 2.5293 2.4241 0.7402 C 0 0 0 0 0 0 2.5796 3.8899 0.4508 C 0 0 0 0 0 0 3.4262 4.4572 -0.4128 N 0 0 0 0 0 0 3.1150 5.8128 -0.4130 N 0 0 0 0 0 0 2.0930 5.9637 0.4383 C 0 0 0 0 0 0 1.7416 4.7903 0.9868 N 0 0 0 0 0 0 0.6996 4.5467 1.9088 C 0 0 0 0 0 0 -0.4029 3.7507 1.5358 C 0 0 0 0 0 0 -1.4373 3.4954 2.4565 C 0 0 0 0 0 0 -1.3821 4.0367 3.7651 C 0 0 0 0 0 0 -0.2753 4.8302 4.1273 C 0 0 0 0 0 0 0.7621 5.0847 3.2104 C 0 0 0 0 0 0 -2.3473 3.8397 4.7273 O 0 0 0 0 0 0 -3.4773 3.0477 4.3909 C 0 0 0 0 0 0 1.2806 7.4868 0.8005 S 0 0 0 0 0 0 2.2332 8.5951 -0.2967 C 0 0 0 0 0 0 1.8017 10.0621 -0.2582 C 0 0 0 0 0 0 2.4068 10.8767 -0.9504 O 0 0 0 0 0 0 0.7697 10.3610 0.5472 N 0 0 0 0 0 0 0.1233 11.5934 0.8251 C 0 0 0 0 0 0 0.4697 12.8292 0.2276 C 0 0 0 0 0 0 -0.2322 14.0001 0.5675 C 0 0 0 0 0 0 -1.2812 13.9455 1.5022 C 0 0 0 0 0 0 -1.6306 12.7195 2.0988 C 0 0 0 0 0 0 -0.9311 11.5328 1.7649 C 0 0 0 0 0 0 -1.2149 10.2938 2.3066 O 0 0 0 0 0 0 -2.2703 10.1976 3.2515 C 0 0 0 0 0 0 -0.4293 -5.3344 0.6155 H 0 0 0 0 0 0 1.0470 -4.5129 1.1069 H 0 0 0 0 0 0 -0.5362 -3.9501 1.6962 H 0 0 0 0 0 0 -0.2097 -1.8434 -2.2580 H 0 0 0 0 0 0 0.6296 0.4743 -2.2843 H 0 0 0 0 0 0 1.9324 0.0201 1.8165 H 0 0 0 0 0 0 1.1030 -2.2614 1.8376 H 0 0 0 0 0 0 1.7954 2.1617 -1.1820 H 0 0 0 0 0 0 2.0895 2.2634 1.7246 H 0 0 0 0 0 0 3.5507 2.0431 0.7809 H 0 0 0 0 0 0 -0.4572 3.3269 0.5428 H 0 0 0 0 0 0 -2.2619 2.8795 2.1322 H 0 0 0 0 0 0 -0.2243 5.2478 5.1222 H 0 0 0 0 0 0 1.6009 5.6967 3.5099 H 0 0 0 0 0 0 -4.1445 2.9895 5.2508 H 0 0 0 0 0 0 -4.0406 3.4863 3.5661 H 0 0 0 0 0 0 -3.1869 2.0291 4.1300 H 0 0 0 0 0 0 3.2891 8.5440 -0.0288 H 0 0 0 0 0 0 2.1476 8.2421 -1.3249 H 0 0 0 0 0 0 0.3862 9.5728 1.0526 H 0 0 0 0 0 0 1.2681 12.9074 -0.4939 H 0 0 0 0 0 0 0.0373 14.9401 0.1080 H 0 0 0 0 0 0 -1.8191 14.8458 1.7619 H 0 0 0 0 0 0 -2.4408 12.7173 2.8110 H 0 0 0 0 0 0 -2.0708 10.8051 4.1354 H 0 0 0 0 0 0 -3.2248 10.4946 2.8150 H 0 0 0 0 0 0 -2.3660 9.1623 3.5786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 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 1 0 0 0 10 45 1 0 0 0 10 46 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 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC00925395 > -3.7299 > 9.67086e-05 > 1 $$$$ ZINC00925404 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.2431 3.1003 0.5907 C 0 0 0 0 0 0 2.2073 1.6386 0.1957 C 0 0 0 0 0 0 1.0822 1.1126 -0.4694 C 0 0 0 0 0 0 1.0442 -0.2466 -0.8360 C 0 0 0 0 0 0 2.1379 -1.0970 -0.5440 C 0 0 0 0 0 0 3.2565 -0.5647 0.1322 C 0 0 0 0 0 0 3.2937 0.7944 0.4985 C 0 0 0 0 0 0 2.1753 -2.4812 -0.8651 N 0 0 0 0 0 0 1.3979 -3.2039 -1.6908 C 0 0 0 0 0 0 0.4660 -2.7509 -2.3502 O 0 0 0 0 0 0 1.7236 -4.6937 -1.7974 C 0 0 0 0 0 0 3.3791 -5.1549 -1.1777 S 0 0 0 0 0 0 3.3305 -6.8855 -1.5207 C 0 0 0 0 0 0 2.2585 -7.5570 -1.9581 N 0 0 0 0 0 0 2.6483 -8.8875 -2.0652 N 0 0 0 0 0 0 3.9321 -8.9214 -1.6977 C 0 0 0 0 0 0 4.3802 -7.7047 -1.3518 N 0 0 0 0 0 0 5.6718 -7.3682 -0.8894 C 0 0 0 0 0 0 6.5017 -6.5226 -1.6542 C 0 0 0 0 0 0 7.7935 -6.1958 -1.1980 C 0 0 0 0 0 0 8.2737 -6.7164 0.0298 C 0 0 0 0 0 0 7.4373 -7.5639 0.7832 C 0 0 0 0 0 0 6.1446 -7.8899 0.3320 C 0 0 0 0 0 0 9.5210 -6.4518 0.5496 O 0 0 0 0 0 0 10.3829 -5.5894 -0.1786 C 0 0 0 0 0 0 4.7527 -10.1691 -1.6259 C 0 0 0 0 0 0 4.4750 -10.9239 -0.4142 N 0 0 0 0 0 0 5.1644 -11.9628 0.0886 C 0 0 0 0 0 0 6.3828 -12.3961 -0.4773 C 0 0 0 0 0 0 7.0800 -13.4854 0.0806 C 0 0 0 0 0 0 6.5681 -14.1602 1.2159 C 0 0 0 0 0 0 5.3517 -13.7212 1.7730 C 0 0 0 0 0 0 4.6536 -12.6328 1.2169 C 0 0 0 0 0 0 7.1823 -15.2316 1.8256 O 0 0 0 0 0 0 8.4083 -15.6992 1.2829 C 0 0 0 0 0 0 1.6792 3.7080 -0.1176 H 0 0 0 0 0 0 1.8070 3.2330 1.5810 H 0 0 0 0 0 0 3.2672 3.4741 0.6124 H 0 0 0 0 0 0 0.2388 1.7467 -0.7013 H 0 0 0 0 0 0 0.1598 -0.6124 -1.3350 H 0 0 0 0 0 0 4.1006 -1.1937 0.3739 H 0 0 0 0 0 0 4.1595 1.1847 1.0134 H 0 0 0 0 0 0 2.9293 -3.0134 -0.4560 H 0 0 0 0 0 0 0.9628 -5.2474 -1.2464 H 0 0 0 0 0 0 1.6388 -4.9904 -2.8436 H 0 0 0 0 0 0 6.1501 -6.1185 -2.5927 H 0 0 0 0 0 0 8.3972 -5.5434 -1.8099 H 0 0 0 0 0 0 7.7944 -7.9689 1.7189 H 0 0 0 0 0 0 5.5227 -8.5464 0.9245 H 0 0 0 0 0 0 10.6192 -5.9990 -1.1616 H 0 0 0 0 0 0 9.9478 -4.5959 -0.2950 H 0 0 0 0 0 0 11.3210 -5.4761 0.3647 H 0 0 0 0 0 0 4.5209 -10.7870 -2.4945 H 0 0 0 0 0 0 5.8106 -9.9144 -1.6889 H 0 0 0 0 0 0 3.5489 -10.7552 -0.0418 H 0 0 0 0 0 0 6.8023 -11.9066 -1.3424 H 0 0 0 0 0 0 8.0071 -13.7833 -0.3831 H 0 0 0 0 0 0 4.9505 -14.2274 2.6385 H 0 0 0 0 0 0 3.7239 -12.3212 1.6697 H 0 0 0 0 0 0 8.2842 -16.0421 0.2548 H 0 0 0 0 0 0 9.1793 -14.9284 1.3173 H 0 0 0 0 0 0 8.7625 -16.5454 1.8715 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 12 1 0 0 0 11 44 1 0 0 0 11 45 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 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 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00925404 > 0.0944115 > 0.000109605 > 1 $$$$ ZINC00928796 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.1306 1.3610 5.2267 C 0 0 0 0 0 0 -0.1773 1.9467 4.1729 C 0 0 0 0 0 0 -0.9191 2.6792 3.0525 C 0 0 0 0 0 0 -1.9853 2.2275 2.6368 O 0 0 0 0 0 0 -0.3360 3.8033 2.6000 N 0 0 0 0 0 0 -0.7902 4.7074 1.5986 C 0 0 0 0 0 0 -1.6508 4.3063 0.5499 C 0 0 0 0 0 0 -2.1081 5.2310 -0.4092 C 0 0 0 0 0 0 -1.6506 6.5656 -0.3582 C 0 0 0 0 0 0 -0.7663 6.9663 0.6601 C 0 0 0 0 0 0 -0.3353 6.0482 1.6408 C 0 0 0 0 0 0 0.6025 6.5246 2.7368 C 0 0 0 0 0 0 -3.0070 4.7472 -1.3922 N 0 0 0 0 0 0 -3.9768 5.4026 -2.0511 C 0 0 0 0 0 0 -4.1437 6.6197 -2.0241 O 0 0 0 0 0 0 -4.8919 4.5274 -2.9057 C 0 0 0 0 0 0 -5.1718 2.8750 -2.1854 S 0 0 0 0 0 0 -6.6048 3.2664 -1.2404 C 0 0 0 0 0 0 -7.7794 3.5458 -1.8030 N 0 0 0 0 0 0 -8.6496 3.7365 -0.7550 N 0 0 0 0 0 0 -7.9276 3.5662 0.3566 C 0 0 0 0 0 0 -6.6359 3.2637 0.1061 N 0 0 0 0 0 0 -5.5648 3.0129 1.0597 C 0 0 0 0 0 0 -5.0225 4.2706 1.6594 C 0 0 0 0 0 0 -4.3566 4.5473 2.8205 C 0 0 0 0 0 0 -4.1058 5.9479 2.8177 C 0 0 0 0 0 0 -4.6395 6.4240 1.6542 C 0 0 0 0 0 0 -5.2076 5.4150 0.9424 O 0 0 0 0 0 0 -8.5158 3.6741 1.6855 C 0 0 0 0 0 0 -9.4203 2.6889 2.1326 C 0 0 0 0 0 0 -9.9856 2.7795 3.4198 C 0 0 0 0 0 0 -9.6542 3.8585 4.2611 C 0 0 0 0 0 0 -8.7601 4.8518 3.8141 C 0 0 0 0 0 0 -8.1956 4.7603 2.5268 C 0 0 0 0 0 0 -10.2061 3.9341 5.5046 O 0 0 0 0 0 0 -1.7961 0.6163 4.7874 H 0 0 0 0 0 0 -0.5752 0.8745 6.0283 H 0 0 0 0 0 0 -1.7519 2.1379 5.6737 H 0 0 0 0 0 0 0.4127 1.1468 3.7248 H 0 0 0 0 0 0 0.5257 2.6234 4.6596 H 0 0 0 0 0 0 0.4957 4.0879 3.0895 H 0 0 0 0 0 0 -1.9934 3.2853 0.4853 H 0 0 0 0 0 0 -1.9685 7.2926 -1.0914 H 0 0 0 0 0 0 -0.4291 7.9922 0.6842 H 0 0 0 0 0 0 0.1617 6.3496 3.7187 H 0 0 0 0 0 0 1.5559 5.9992 2.6792 H 0 0 0 0 0 0 0.8043 7.5926 2.6499 H 0 0 0 0 0 0 -3.0549 3.7442 -1.4927 H 0 0 0 0 0 0 -5.8417 5.0377 -3.0713 H 0 0 0 0 0 0 -4.4276 4.4075 -3.8841 H 0 0 0 0 0 0 -5.9494 2.3639 1.8467 H 0 0 0 0 0 0 -4.7615 2.4596 0.5743 H 0 0 0 0 0 0 -4.0688 3.8235 3.5697 H 0 0 0 0 0 0 -3.5855 6.5314 3.5626 H 0 0 0 0 0 0 -4.6894 7.3978 1.1871 H 0 0 0 0 0 0 -9.6814 1.8643 1.4850 H 0 0 0 0 0 0 -10.6773 2.0227 3.7607 H 0 0 0 0 0 0 -8.5000 5.6884 4.4454 H 0 0 0 0 0 0 -7.5163 5.5269 2.1829 H 0 0 0 0 0 0 -9.9603 4.7099 5.9838 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 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 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 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 29 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 28 1 0 0 0 24 25 2 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00928796 > -25.5217 > 0.000116995 > 1 $$$$ ZINC00928798 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 1.0837 3.1893 6.7166 C 0 0 0 0 0 0 0.0118 3.4725 5.8504 C 0 0 0 0 0 0 0.2108 3.4568 4.4572 C 0 0 0 0 0 0 1.4788 3.1504 3.9180 C 0 0 0 0 0 0 2.5595 2.8673 4.7912 C 0 0 0 0 0 0 2.3553 2.8925 6.1913 C 0 0 0 0 0 0 3.8232 2.6451 4.1886 N 0 0 0 0 0 0 4.9360 2.0777 4.6768 C 0 0 0 0 0 0 5.0533 1.6482 5.8211 O 0 0 0 0 0 0 6.0952 1.9210 3.6914 C 0 0 0 0 0 0 6.1818 3.2383 2.4315 S 0 0 0 0 0 0 6.7680 4.5516 3.4542 C 0 0 0 0 0 0 7.6629 4.3895 4.4282 N 0 0 0 0 0 0 7.8780 5.6464 4.9430 N 0 0 0 0 0 0 7.0921 6.4675 4.2417 C 0 0 0 0 0 0 6.3852 5.8311 3.2843 N 0 0 0 0 0 0 5.4494 6.3946 2.3235 C 0 0 0 0 0 0 4.1166 6.7005 2.9272 C 0 0 0 0 0 0 3.1623 7.6439 2.6652 C 0 0 0 0 0 0 2.1315 7.4511 3.6267 C 0 0 0 0 0 0 2.5303 6.3995 4.4012 C 0 0 0 0 0 0 3.7334 5.9251 3.9807 O 0 0 0 0 0 0 7.0477 7.9018 4.4928 C 0 0 0 0 0 0 8.1548 8.7077 4.1570 C 0 0 0 0 0 0 8.1129 10.0970 4.3865 C 0 0 0 0 0 0 6.9682 10.6831 4.9591 C 0 0 0 0 0 0 5.8641 9.8795 5.3075 C 0 0 0 0 0 0 5.9066 8.4905 5.0770 C 0 0 0 0 0 0 6.9398 12.0283 5.1742 O 0 0 0 0 0 0 1.6566 3.1407 2.5762 N 0 0 0 0 0 0 1.8732 1.8950 1.8399 C 0 0 0 0 0 0 2.7333 2.1315 0.5824 C 0 0 0 0 0 0 2.1553 3.1548 -0.2225 O 0 0 0 0 0 0 2.0588 4.3891 0.4815 C 0 0 0 0 0 0 1.1594 4.2137 1.7183 C 0 0 0 0 0 0 0.9354 3.2036 7.7870 H 0 0 0 0 0 0 -0.9642 3.6997 6.2540 H 0 0 0 0 0 0 -0.6214 3.6691 3.8029 H 0 0 0 0 0 0 3.1646 2.7028 6.8803 H 0 0 0 0 0 0 3.8406 2.9066 3.2127 H 0 0 0 0 0 0 7.0366 1.8511 4.2373 H 0 0 0 0 0 0 5.9690 0.9671 3.1806 H 0 0 0 0 0 0 5.8884 7.3054 1.9156 H 0 0 0 0 0 0 5.3295 5.7126 1.4826 H 0 0 0 0 0 0 3.2072 8.3919 1.8866 H 0 0 0 0 0 0 1.2142 8.0107 3.7402 H 0 0 0 0 0 0 2.0993 5.8774 5.2447 H 0 0 0 0 0 0 9.0377 8.2580 3.7259 H 0 0 0 0 0 0 8.9619 10.7134 4.1278 H 0 0 0 0 0 0 4.9814 10.3139 5.7529 H 0 0 0 0 0 0 5.0626 7.8736 5.3508 H 0 0 0 0 0 0 6.1611 12.3297 5.6155 H 0 0 0 0 0 0 0.9028 1.4915 1.5467 H 0 0 0 0 0 0 2.3382 1.1413 2.4769 H 0 0 0 0 0 0 2.8007 1.2146 -0.0034 H 0 0 0 0 0 0 3.7523 2.4061 0.8564 H 0 0 0 0 0 0 3.0520 4.7345 0.7722 H 0 0 0 0 0 0 1.6408 5.1462 -0.1821 H 0 0 0 0 0 0 1.1114 5.1504 2.2739 H 0 0 0 0 0 0 0.1415 3.9796 1.4035 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 30 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 8 9 2 0 0 0 8 10 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 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 43 1 0 0 0 17 44 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 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 29 52 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00928798 > -6.40988 > 7.70377e-05 > 1 $$$$ ZINC00928813 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.8439 2.0576 -0.5859 C 0 0 0 0 0 0 -0.7679 1.4989 0.3465 C 0 0 0 0 0 0 -1.0837 1.8905 1.6755 O 0 0 0 0 0 0 -0.2418 1.4948 2.6980 C 0 0 0 0 0 0 0.9261 0.7181 2.5064 C 0 0 0 0 0 0 1.7388 0.3549 3.6061 C 0 0 0 0 0 0 1.3917 0.7679 4.9089 C 0 0 0 0 0 0 0.2244 1.5450 5.1003 C 0 0 0 0 0 0 -0.5919 1.9046 4.0017 C 0 0 0 0 0 0 -1.7783 2.6818 4.0980 N 0 0 0 0 0 0 -2.4243 3.1688 5.1695 C 0 0 0 0 0 0 -2.0701 3.0060 6.3351 O 0 0 0 0 0 0 -3.6913 3.9691 4.8667 C 0 0 0 0 0 0 -4.1180 4.8804 6.0319 C 0 0 0 0 0 0 -5.3134 5.6291 5.7022 N 0 0 0 0 0 0 -6.6347 5.2789 5.8988 C 0 0 0 0 0 0 -7.3210 4.1826 6.4512 C 0 0 0 0 0 0 -8.7299 4.2045 6.4647 C 0 0 0 0 0 0 -9.4245 5.3116 5.9300 C 0 0 0 0 0 0 -8.7180 6.4028 5.3783 C 0 0 0 0 0 0 -7.3060 6.3973 5.3565 C 0 0 0 0 0 0 -6.3872 7.3172 4.8809 N 0 0 0 0 0 0 -5.1966 6.8438 5.0951 N 0 0 0 0 0 0 2.2358 0.3734 5.9300 O 0 0 0 0 0 0 1.9231 0.7671 7.2589 C 0 0 0 0 0 0 3.0000 0.2064 8.1891 C 0 0 0 0 0 0 2.9258 -0.4190 3.5096 N 0 0 0 0 0 0 3.5032 -1.0187 2.4576 C 0 0 0 0 0 0 3.1343 -0.9103 1.2898 O 0 0 0 0 0 0 4.7468 -1.7950 2.7905 C 0 0 0 0 0 0 4.8668 -2.4992 4.0135 C 0 0 0 0 0 0 6.0354 -3.2337 4.3000 C 0 0 0 0 0 0 7.0877 -3.2801 3.3670 C 0 0 0 0 0 0 6.9705 -2.5966 2.1429 C 0 0 0 0 0 0 5.8031 -1.8618 1.8541 C 0 0 0 0 0 0 8.2083 -3.9858 3.6453 F 0 0 0 0 0 0 -2.8288 1.6720 -0.3221 H 0 0 0 0 0 0 -1.8822 3.1457 -0.5315 H 0 0 0 0 0 0 -1.6428 1.7814 -1.6211 H 0 0 0 0 0 0 -0.7410 0.4110 0.2643 H 0 0 0 0 0 0 0.2084 1.8894 0.0544 H 0 0 0 0 0 0 1.1982 0.4032 1.5140 H 0 0 0 0 0 0 -0.0420 1.8665 6.0920 H 0 0 0 0 0 0 -2.1951 2.8712 3.1976 H 0 0 0 0 0 0 -3.5278 4.5736 3.9735 H 0 0 0 0 0 0 -4.4928 3.2673 4.6338 H 0 0 0 0 0 0 -4.3186 4.2928 6.9289 H 0 0 0 0 0 0 -3.3203 5.5798 6.2880 H 0 0 0 0 0 0 -6.7789 3.3418 6.8584 H 0 0 0 0 0 0 -9.2790 3.3741 6.8854 H 0 0 0 0 0 0 -10.5045 5.3257 5.9426 H 0 0 0 0 0 0 -9.2528 7.2473 4.9698 H 0 0 0 0 0 0 1.8990 1.8551 7.3399 H 0 0 0 0 0 0 0.9464 0.3794 7.5533 H 0 0 0 0 0 0 3.0353 -0.8818 8.1358 H 0 0 0 0 0 0 3.9853 0.5892 7.9222 H 0 0 0 0 0 0 2.8025 0.4845 9.2245 H 0 0 0 0 0 0 3.3912 -0.5536 4.3945 H 0 0 0 0 0 0 4.0638 -2.4949 4.7366 H 0 0 0 0 0 0 6.1277 -3.7700 5.2329 H 0 0 0 0 0 0 7.7768 -2.6411 1.4258 H 0 0 0 0 0 0 5.7170 -1.3453 0.9079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 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 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 14 48 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00928813 > -9.60903 > 9.36829e-05 > 1 $$$$ ZINC00928830 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.8372 2.0612 -0.5926 C 0 0 0 0 0 0 -0.7609 1.5037 0.3403 C 0 0 0 0 0 0 -1.0793 1.8926 1.6695 O 0 0 0 0 0 0 -0.2393 1.4948 2.6928 C 0 0 0 0 0 0 0.9313 0.7221 2.5012 C 0 0 0 0 0 0 1.7408 0.3552 3.6020 C 0 0 0 0 0 0 1.3885 0.7612 4.9055 C 0 0 0 0 0 0 0.2188 1.5347 5.0970 C 0 0 0 0 0 0 -0.5942 1.8984 3.9972 C 0 0 0 0 0 0 -1.7833 2.6717 4.0929 N 0 0 0 0 0 0 -2.4211 3.1737 5.1623 C 0 0 0 0 0 0 -2.0552 3.0319 6.3270 O 0 0 0 0 0 0 -3.6936 3.9647 4.8585 C 0 0 0 0 0 0 -4.1084 4.8988 6.0098 C 0 0 0 0 0 0 -5.3094 5.6381 5.6793 N 0 0 0 0 0 0 -6.6274 5.2894 5.8994 C 0 0 0 0 0 0 -7.3044 4.2035 6.4829 C 0 0 0 0 0 0 -8.7130 4.2229 6.5133 C 0 0 0 0 0 0 -9.4166 5.3172 5.9643 C 0 0 0 0 0 0 -8.7195 6.3980 5.3813 C 0 0 0 0 0 0 -7.3078 6.3949 5.3422 C 0 0 0 0 0 0 -6.3970 7.3065 4.8363 N 0 0 0 0 0 0 -5.2027 6.8401 5.0457 N 0 0 0 0 0 0 2.2306 0.3637 5.9269 O 0 0 0 0 0 0 1.9045 0.7348 7.2590 C 0 0 0 0 0 0 2.9762 0.1641 8.1891 C 0 0 0 0 0 0 2.9303 -0.4147 3.5065 N 0 0 0 0 0 0 3.5026 -1.0246 2.4574 C 0 0 0 0 0 0 3.1253 -0.9300 1.2911 O 0 0 0 0 0 0 4.7487 -1.7935 2.7888 C 0 0 0 0 0 0 5.7979 -1.8717 1.8455 C 0 0 0 0 0 0 6.9675 -2.6018 2.1361 C 0 0 0 0 0 0 7.0915 -3.2679 3.3705 C 0 0 0 0 0 0 6.0445 -3.2096 4.3086 C 0 0 0 0 0 0 4.8762 -2.4807 4.0195 C 0 0 0 0 0 0 6.1587 -3.8568 5.4914 F 0 0 0 0 0 0 -1.8782 3.1491 -0.5365 H 0 0 0 0 0 0 -1.6341 1.7870 -1.6279 H 0 0 0 0 0 0 -2.8214 1.6727 -0.3305 H 0 0 0 0 0 0 -0.7312 0.4160 0.2566 H 0 0 0 0 0 0 0.2148 1.8971 0.0500 H 0 0 0 0 0 0 1.2083 0.4134 1.5081 H 0 0 0 0 0 0 -0.0519 1.8493 6.0897 H 0 0 0 0 0 0 -2.2057 2.8507 3.1930 H 0 0 0 0 0 0 -3.5427 4.5510 3.9511 H 0 0 0 0 0 0 -4.4961 3.2563 4.6500 H 0 0 0 0 0 0 -4.2968 4.3294 6.9211 H 0 0 0 0 0 0 -3.3092 5.6049 6.2418 H 0 0 0 0 0 0 -6.7554 3.3725 6.9008 H 0 0 0 0 0 0 -9.2550 3.4003 6.9580 H 0 0 0 0 0 0 -10.4965 5.3293 5.9898 H 0 0 0 0 0 0 -9.2611 7.2327 4.9619 H 0 0 0 0 0 0 1.8746 1.8213 7.3568 H 0 0 0 0 0 0 0.9271 0.3380 7.5388 H 0 0 0 0 0 0 3.0176 -0.9230 8.1180 H 0 0 0 0 0 0 3.9619 0.5556 7.9371 H 0 0 0 0 0 0 2.7685 0.4237 9.2273 H 0 0 0 0 0 0 3.3969 -0.5425 4.3919 H 0 0 0 0 0 0 5.7034 -1.3673 0.8930 H 0 0 0 0 0 0 7.7669 -2.6535 1.4111 H 0 0 0 0 0 0 7.9846 -3.8305 3.5990 H 0 0 0 0 0 0 4.0812 -2.4692 4.7507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 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 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 14 48 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 62 1 0 0 0 M END > ZINC00928830 > -16.6194 > 4.29274e-05 > 1 $$$$ ZINC00928846 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -6.4520 2.4016 -6.5400 C 0 0 0 0 0 0 -7.6687 2.2451 -5.6265 C 0 0 0 0 0 0 -7.3019 2.6679 -4.3202 O 0 0 0 0 0 0 -8.2470 2.5945 -3.3141 C 0 0 0 0 0 0 -9.5765 2.1491 -3.5077 C 0 0 0 0 0 0 -10.4857 2.1009 -2.4249 C 0 0 0 0 0 0 -10.0790 2.5162 -1.1404 C 0 0 0 0 0 0 -8.7502 2.9640 -0.9472 C 0 0 0 0 0 0 -7.8352 2.9972 -2.0263 C 0 0 0 0 0 0 -6.4854 3.4316 -1.9263 N 0 0 0 0 0 0 -5.7562 3.7908 -0.8579 C 0 0 0 0 0 0 -6.1684 3.8021 0.3000 O 0 0 0 0 0 0 -4.3124 4.1976 -1.1536 C 0 0 0 0 0 0 -3.6657 4.9948 -0.0062 C 0 0 0 0 0 0 -2.3035 5.3675 -0.3283 N 0 0 0 0 0 0 -1.1369 4.6670 -0.0930 C 0 0 0 0 0 0 -0.7944 3.4400 0.5028 C 0 0 0 0 0 0 0.5634 3.0661 0.5475 C 0 0 0 0 0 0 1.5488 3.9166 0.0003 C 0 0 0 0 0 0 1.1856 5.1445 -0.5952 C 0 0 0 0 0 0 -0.1705 5.5347 -0.6487 C 0 0 0 0 0 0 -0.7868 6.6602 -1.1684 N 0 0 0 0 0 0 -2.0655 6.5466 -0.9692 N 0 0 0 0 0 0 -11.0293 2.4546 -0.1384 O 0 0 0 0 0 0 -10.6560 2.8479 1.1749 C 0 0 0 0 0 0 -11.8703 2.6746 2.0887 C 0 0 0 0 0 0 -11.8356 1.6736 -2.5312 N 0 0 0 0 0 0 -12.4762 1.0363 -3.5246 C 0 0 0 0 0 0 -11.9738 0.7310 -4.6043 O 0 0 0 0 0 0 -13.9106 0.7166 -3.2170 C 0 0 0 0 0 0 -14.2551 0.1462 -1.9677 C 0 0 0 0 0 0 -15.5942 -0.1764 -1.6723 C 0 0 0 0 0 0 -16.6011 0.0639 -2.6257 C 0 0 0 0 0 0 -16.2663 0.6245 -3.8729 C 0 0 0 0 0 0 -14.9288 0.9492 -4.1730 C 0 0 0 0 0 0 -14.6494 1.5077 -5.3751 F 0 0 0 0 0 0 -6.6871 2.0880 -7.5573 H 0 0 0 0 0 0 -6.1220 3.4399 -6.5778 H 0 0 0 0 0 0 -5.6176 1.7951 -6.1874 H 0 0 0 0 0 0 -7.9871 1.2012 -5.6160 H 0 0 0 0 0 0 -8.4925 2.8511 -6.0072 H 0 0 0 0 0 0 -9.9021 1.8514 -4.4898 H 0 0 0 0 0 0 -8.4354 3.2858 0.0301 H 0 0 0 0 0 0 -6.0111 3.4400 -2.8181 H 0 0 0 0 0 0 -4.2894 4.7923 -2.0677 H 0 0 0 0 0 0 -3.7340 3.2936 -1.3470 H 0 0 0 0 0 0 -3.6516 4.4072 0.9128 H 0 0 0 0 0 0 -4.2397 5.8979 0.2086 H 0 0 0 0 0 0 -1.5569 2.7981 0.9192 H 0 0 0 0 0 0 0.8509 2.1284 1.0018 H 0 0 0 0 0 0 2.5890 3.6275 0.0367 H 0 0 0 0 0 0 1.9420 5.7919 -1.0132 H 0 0 0 0 0 0 -9.8320 2.2321 1.5394 H 0 0 0 0 0 0 -10.3355 3.8910 1.1851 H 0 0 0 0 0 0 -12.7043 3.2903 1.7516 H 0 0 0 0 0 0 -12.2024 1.6365 2.1049 H 0 0 0 0 0 0 -11.6315 2.9656 3.1118 H 0 0 0 0 0 0 -12.3789 1.8377 -1.6970 H 0 0 0 0 0 0 -13.4902 -0.0628 -1.2330 H 0 0 0 0 0 0 -15.8484 -0.6150 -0.7175 H 0 0 0 0 0 0 -17.6290 -0.1843 -2.4039 H 0 0 0 0 0 0 -17.0353 0.8110 -4.6080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 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 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 14 48 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 M END > ZINC00928846 > -2.82363 > 9.92026e-05 > 1 $$$$ ZINC00929027 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.2758 3.3346 7.6425 C 0 0 0 0 0 0 -3.8537 2.8055 6.3345 C 0 0 0 0 0 0 -5.0479 2.5142 6.2910 O 0 0 0 0 0 0 -2.9315 2.6685 5.1703 C 0 0 0 0 0 0 -3.4320 2.1666 3.9486 C 0 0 0 0 0 0 -2.5881 2.0238 2.8303 C 0 0 0 0 0 0 -1.2246 2.3749 2.9099 C 0 0 0 0 0 0 -0.7212 2.8874 4.1292 C 0 0 0 0 0 0 -1.5660 3.0296 5.2476 C 0 0 0 0 0 0 -0.4446 2.2108 1.7330 N 0 0 0 0 0 0 0.8887 2.2464 1.5599 C 0 0 0 0 0 0 1.7041 2.4375 2.4580 O 0 0 0 0 0 0 1.3987 2.0236 0.1354 C 0 0 0 0 0 0 0.1082 1.5897 -1.0855 S 0 0 0 0 0 0 1.1191 1.4281 -2.5245 C 0 0 0 0 0 0 2.4346 1.6557 -2.5415 N 0 0 0 0 0 0 2.8356 1.4324 -3.8372 N 0 0 0 0 0 0 1.7270 1.0887 -4.4969 C 0 0 0 0 0 0 0.6176 1.0715 -3.7246 N 0 0 0 0 0 0 -0.7556 0.7420 -4.0907 C 0 0 0 0 0 0 -1.3247 1.7298 -5.0948 C 0 0 0 0 0 0 -1.4055 3.1016 -4.7734 C 0 0 0 0 0 0 -1.9182 4.0186 -5.7111 C 0 0 0 0 0 0 -2.3543 3.5680 -6.9721 C 0 0 0 0 0 0 -2.2801 2.1992 -7.2943 C 0 0 0 0 0 0 -1.7693 1.2813 -6.3568 C 0 0 0 0 0 0 1.7131 0.7727 -5.9614 C 0 0 0 0 0 0 1.1491 -0.5247 -6.1139 O 0 0 0 0 0 0 0.8852 -0.9717 -7.3893 C 0 0 0 0 0 0 1.2533 -0.2807 -8.5693 C 0 0 0 0 0 0 0.9270 -0.8128 -9.8306 C 0 0 0 0 0 0 0.2345 -2.0341 -9.9308 C 0 0 0 0 0 0 -0.1376 -2.7399 -8.7611 C 0 0 0 0 0 0 0.1968 -2.1957 -7.5052 C 0 0 0 0 0 0 -0.8164 -3.9389 -8.7608 O 0 0 0 0 0 0 -1.1455 -4.5236 -10.0124 C 0 0 0 0 0 0 -2.8824 4.3411 7.5038 H 0 0 0 0 0 0 -4.0516 3.3710 8.4069 H 0 0 0 0 0 0 -2.4765 2.6835 7.9949 H 0 0 0 0 0 0 -4.4732 1.8865 3.8649 H 0 0 0 0 0 0 -3.0020 1.6358 1.9109 H 0 0 0 0 0 0 0.3109 3.1858 4.2338 H 0 0 0 0 0 0 -1.1404 3.4223 6.1589 H 0 0 0 0 0 0 -0.9519 1.9936 0.8875 H 0 0 0 0 0 0 2.1474 1.2309 0.1625 H 0 0 0 0 0 0 1.9084 2.9325 -0.1862 H 0 0 0 0 0 0 -0.7777 -0.2733 -4.4873 H 0 0 0 0 0 0 -1.3933 0.7350 -3.2079 H 0 0 0 0 0 0 -1.0713 3.4564 -3.8086 H 0 0 0 0 0 0 -1.9773 5.0687 -5.4632 H 0 0 0 0 0 0 -2.7480 4.2720 -7.6911 H 0 0 0 0 0 0 -2.6162 1.8520 -8.2609 H 0 0 0 0 0 0 -1.7142 0.2332 -6.6165 H 0 0 0 0 0 0 1.1324 1.5353 -6.4814 H 0 0 0 0 0 0 2.7334 0.7925 -6.3476 H 0 0 0 0 0 0 1.7874 0.6567 -8.5381 H 0 0 0 0 0 0 1.2105 -0.2815 -10.7275 H 0 0 0 0 0 0 0.0024 -2.4084 -10.9161 H 0 0 0 0 0 0 -0.0844 -2.7312 -6.6104 H 0 0 0 0 0 0 -1.6657 -5.4663 -9.8431 H 0 0 0 0 0 0 -1.8099 -3.8801 -10.5906 H 0 0 0 0 0 0 -0.2515 -4.7413 -10.5982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 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 14 1 0 0 0 13 45 1 0 0 0 13 46 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 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 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 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00929027 > 6.08641 > 0.000107455 > 1 $$$$ ZINC00929234 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 11.8639 -9.8066 5.2269 C 0 0 0 0 0 0 11.2425 -8.8391 4.3935 O 0 0 0 0 0 0 10.8343 -9.2289 3.1366 C 0 0 0 0 0 0 10.9695 -10.5425 2.6255 C 0 0 0 0 0 0 10.5207 -10.8464 1.3266 C 0 0 0 0 0 0 9.9317 -9.8505 0.5255 C 0 0 0 0 0 0 9.7853 -8.5326 1.0225 C 0 0 0 0 0 0 10.2438 -8.2418 2.3228 C 0 0 0 0 0 0 9.2116 -7.4971 0.3191 O 0 0 0 0 0 0 8.6114 -7.7914 -0.9370 C 0 0 0 0 0 0 7.9083 -6.5526 -1.4019 C 0 0 0 0 0 0 8.1476 -5.9806 -2.5840 N 0 0 0 0 0 0 7.3031 -4.8976 -2.6428 N 0 0 0 0 0 0 6.6241 -4.9042 -1.4932 C 0 0 0 0 0 0 6.9593 -5.9221 -0.6744 N 0 0 0 0 0 0 6.4439 -6.2496 0.6505 C 0 0 0 0 0 0 5.7310 -7.5911 0.6631 C 0 0 0 0 0 0 4.6135 -7.8088 -0.1708 C 0 0 0 0 0 0 3.9635 -9.0581 -0.1701 C 0 0 0 0 0 0 4.4261 -10.0931 0.6653 C 0 0 0 0 0 0 5.5376 -9.8777 1.5027 C 0 0 0 0 0 0 6.1871 -8.6285 1.5041 C 0 0 0 0 0 0 5.3894 -3.7149 -1.0693 S 0 0 0 0 0 0 5.4622 -2.6659 -2.5656 C 0 0 0 0 0 0 4.4933 -1.4827 -2.5703 C 0 0 0 0 0 0 4.5357 -0.6859 -3.5036 O 0 0 0 0 0 0 3.6498 -1.3927 -1.5267 N 0 0 0 0 0 0 2.6450 -0.4294 -1.2341 C 0 0 0 0 0 0 2.1591 0.5167 -2.1691 C 0 0 0 0 0 0 1.1474 1.4246 -1.8017 C 0 0 0 0 0 0 0.6021 1.3984 -0.5055 C 0 0 0 0 0 0 1.0934 0.4643 0.4421 C 0 0 0 0 0 0 2.0969 -0.4490 0.0667 C 0 0 0 0 0 0 0.6020 0.4228 1.7274 O 0 0 0 0 0 0 -0.1290 1.5815 2.1139 C 0 0 0 0 0 0 -1.1170 1.9604 0.9996 C 0 0 0 0 0 0 -0.3965 2.2884 -0.1830 O 0 0 0 0 0 0 11.1891 -10.6347 5.4479 H 0 0 0 0 0 0 12.7777 -10.1944 4.7748 H 0 0 0 0 0 0 12.1368 -9.3426 6.1746 H 0 0 0 0 0 0 11.4152 -11.3339 3.2084 H 0 0 0 0 0 0 10.6301 -11.8501 0.9421 H 0 0 0 0 0 0 9.6042 -10.1259 -0.4655 H 0 0 0 0 0 0 10.1395 -7.2384 2.7084 H 0 0 0 0 0 0 7.8861 -8.6026 -0.8643 H 0 0 0 0 0 0 9.3725 -8.0731 -1.6664 H 0 0 0 0 0 0 7.2719 -6.2414 1.3597 H 0 0 0 0 0 0 5.7493 -5.4820 0.9889 H 0 0 0 0 0 0 4.2529 -7.0206 -0.8165 H 0 0 0 0 0 0 3.1092 -9.2228 -0.8110 H 0 0 0 0 0 0 3.9267 -11.0513 0.6656 H 0 0 0 0 0 0 5.8923 -10.6706 2.1455 H 0 0 0 0 0 0 7.0414 -8.4757 2.1489 H 0 0 0 0 0 0 5.2529 -3.2768 -3.4445 H 0 0 0 0 0 0 6.4744 -2.2766 -2.6818 H 0 0 0 0 0 0 3.7939 -2.1132 -0.8340 H 0 0 0 0 0 0 2.5367 0.5635 -3.1792 H 0 0 0 0 0 0 0.7797 2.1392 -2.5230 H 0 0 0 0 0 0 2.4495 -1.1591 0.7997 H 0 0 0 0 0 0 -0.6633 1.3695 3.0400 H 0 0 0 0 0 0 0.5591 2.4031 2.3180 H 0 0 0 0 0 0 -1.8074 1.1402 0.7975 H 0 0 0 0 0 0 -1.7156 2.8210 1.2983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 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 47 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 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 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 37 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC00929234 > 8.91092 > 0.000155434 > 1 $$$$ ZINC00929235 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -8.3613 10.1463 4.3126 C 0 0 0 0 0 0 -7.6775 9.0461 3.7306 O 0 0 0 0 0 0 -7.3893 9.0976 2.3842 C 0 0 0 0 0 0 -7.7076 10.1900 1.5414 C 0 0 0 0 0 0 -7.3713 10.1517 0.1753 C 0 0 0 0 0 0 -6.7141 9.0307 -0.3650 C 0 0 0 0 0 0 -6.3850 7.9312 0.4645 C 0 0 0 0 0 0 -6.7324 7.9815 1.8292 C 0 0 0 0 0 0 -5.7328 6.7990 0.0300 O 0 0 0 0 0 0 -5.2428 6.7785 -1.3058 C 0 0 0 0 0 0 -4.4246 5.5337 -1.4667 C 0 0 0 0 0 0 -4.6602 4.6259 -2.4168 N 0 0 0 0 0 0 -3.6971 3.6603 -2.2457 N 0 0 0 0 0 0 -2.9587 4.0644 -1.2093 C 0 0 0 0 0 0 -3.3679 5.2347 -0.6785 N 0 0 0 0 0 0 -2.8217 5.9769 0.4523 C 0 0 0 0 0 0 -2.2688 7.3264 0.0270 C 0 0 0 0 0 0 -1.2285 7.3994 -0.9238 C 0 0 0 0 0 0 -0.7278 8.6516 -1.3293 C 0 0 0 0 0 0 -1.2629 9.8348 -0.7845 C 0 0 0 0 0 0 -2.2973 9.7657 0.1685 C 0 0 0 0 0 0 -2.7974 8.5142 0.5759 C 0 0 0 0 0 0 -1.5716 3.1716 -0.5801 S 0 0 0 0 0 0 -1.3976 1.9285 -1.9091 C 0 0 0 0 0 0 -0.2098 0.9803 -1.7443 C 0 0 0 0 0 0 0.1540 0.3100 -2.7065 O 0 0 0 0 0 0 0.3693 0.9508 -0.5310 N 0 0 0 0 0 0 1.4737 0.1871 -0.0631 C 0 0 0 0 0 0 2.0700 0.6041 1.1569 C 0 0 0 0 0 0 3.1632 -0.0979 1.7128 C 0 0 0 0 0 0 3.6356 -1.2243 1.0238 C 0 0 0 0 0 0 3.0593 -1.6440 -0.1560 C 0 0 0 0 0 0 1.9728 -0.9649 -0.7305 C 0 0 0 0 0 0 3.7003 -2.7537 -0.6037 O 0 0 0 0 0 0 4.7108 -3.0193 0.3344 C 0 0 0 0 0 0 4.6572 -2.0540 1.3536 O 0 0 0 0 0 0 -7.7780 11.0647 4.2345 H 0 0 0 0 0 0 -9.3385 10.2973 3.8521 H 0 0 0 0 0 0 -8.5238 9.9488 5.3721 H 0 0 0 0 0 0 -8.2107 11.0677 1.9175 H 0 0 0 0 0 0 -7.6202 10.9875 -0.4623 H 0 0 0 0 0 0 -6.4775 9.0414 -1.4182 H 0 0 0 0 0 0 -6.4885 7.1458 2.4683 H 0 0 0 0 0 0 -4.6159 7.6435 -1.5252 H 0 0 0 0 0 0 -6.0714 6.7636 -2.0156 H 0 0 0 0 0 0 -3.6026 6.0946 1.2039 H 0 0 0 0 0 0 -2.0254 5.4086 0.9310 H 0 0 0 0 0 0 -0.8131 6.4963 -1.3484 H 0 0 0 0 0 0 0.0676 8.7046 -2.0589 H 0 0 0 0 0 0 -0.8779 10.7953 -1.0959 H 0 0 0 0 0 0 -2.7073 10.6730 0.5885 H 0 0 0 0 0 0 -3.5939 8.4735 1.3059 H 0 0 0 0 0 0 -1.2942 2.4414 -2.8663 H 0 0 0 0 0 0 -2.3061 1.3279 -1.9659 H 0 0 0 0 0 0 -0.0226 1.6184 0.1171 H 0 0 0 0 0 0 1.6955 1.4736 1.6769 H 0 0 0 0 0 0 3.6226 0.2174 2.6376 H 0 0 0 0 0 0 1.5483 -1.3380 -1.6499 H 0 0 0 0 0 0 5.6839 -2.9801 -0.1566 H 0 0 0 0 0 0 4.5617 -4.0119 0.7610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 42 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 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 46 1 0 0 0 16 47 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 36 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00929235 > 14.1437 > 9.85719e-05 > 1 $$$$ ZINC00929358 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.1895 2.3997 -0.8125 C 0 0 0 0 0 0 -0.2397 1.6786 0.1452 C 0 0 0 0 0 0 -0.6134 2.0096 1.4757 O 0 0 0 0 0 0 0.1135 1.4676 2.5193 C 0 0 0 0 0 0 1.2153 0.5957 2.3480 C 0 0 0 0 0 0 1.9106 0.0821 3.4681 C 0 0 0 0 0 0 1.5101 0.4392 4.7725 C 0 0 0 0 0 0 0.4084 1.3114 4.9438 C 0 0 0 0 0 0 -0.2893 1.8223 3.8237 C 0 0 0 0 0 0 -1.4033 2.7023 3.8986 N 0 0 0 0 0 0 -2.0589 3.2019 4.9584 C 0 0 0 0 0 0 -1.7853 2.9575 6.1314 O 0 0 0 0 0 0 -3.2277 4.1313 4.6305 C 0 0 0 0 0 0 -3.6329 5.0267 5.8155 C 0 0 0 0 0 0 -4.7352 5.8978 5.4626 N 0 0 0 0 0 0 -6.0917 5.6634 5.5722 C 0 0 0 0 0 0 -6.9042 4.6114 6.0316 C 0 0 0 0 0 0 -8.3039 4.7636 5.9731 C 0 0 0 0 0 0 -8.8644 5.9539 5.4603 C 0 0 0 0 0 0 -8.0322 6.9989 5.0023 C 0 0 0 0 0 0 -6.6275 6.8631 5.0535 C 0 0 0 0 0 0 -5.6040 7.7144 4.6738 N 0 0 0 0 0 0 -4.4750 7.1229 4.9250 N 0 0 0 0 0 0 2.2391 -0.0998 5.8157 O 0 0 0 0 0 0 1.8656 0.2284 7.1465 C 0 0 0 0 0 0 2.8174 -0.4942 8.1010 C 0 0 0 0 0 0 3.0242 -0.7961 3.3873 N 0 0 0 0 0 0 3.6471 -1.3398 2.3318 C 0 0 0 0 0 0 3.3402 -1.1584 1.1543 O 0 0 0 0 0 0 4.7827 -2.2159 2.6821 C 0 0 0 0 0 0 5.6360 -2.9276 1.8837 C 0 0 0 0 0 0 6.5440 -3.5985 2.7503 C 0 0 0 0 0 0 6.1800 -3.2483 4.0193 C 0 0 0 0 0 0 5.1094 -2.4069 3.9968 O 0 0 0 0 0 0 -1.1314 3.4803 -0.6812 H 0 0 0 0 0 0 -0.9403 2.1748 -1.8497 H 0 0 0 0 0 0 -2.2222 2.0944 -0.6428 H 0 0 0 0 0 0 -0.3070 0.6011 -0.0142 H 0 0 0 0 0 0 0.7870 1.9913 -0.0527 H 0 0 0 0 0 0 1.5273 0.3217 1.3553 H 0 0 0 0 0 0 0.1013 1.5886 5.9369 H 0 0 0 0 0 0 -1.7458 2.9753 2.9885 H 0 0 0 0 0 0 -2.9597 4.7563 3.7776 H 0 0 0 0 0 0 -4.0763 3.5194 4.3227 H 0 0 0 0 0 0 -3.9353 4.4218 6.6716 H 0 0 0 0 0 0 -2.7899 5.6363 6.1454 H 0 0 0 0 0 0 -6.4641 3.7060 6.4230 H 0 0 0 0 0 0 -8.9486 3.9693 6.3219 H 0 0 0 0 0 0 -9.9377 6.0677 5.4174 H 0 0 0 0 0 0 -8.4646 7.9073 4.6102 H 0 0 0 0 0 0 1.9324 1.3056 7.3079 H 0 0 0 0 0 0 0.8394 -0.0856 7.3444 H 0 0 0 0 0 0 2.5700 -0.2726 9.1393 H 0 0 0 0 0 0 2.7603 -1.5744 7.9659 H 0 0 0 0 0 0 3.8495 -0.1879 7.9295 H 0 0 0 0 0 0 3.4120 -1.0608 4.2826 H 0 0 0 0 0 0 5.5996 -2.9531 0.8039 H 0 0 0 0 0 0 7.3594 -4.2538 2.4791 H 0 0 0 0 0 0 6.5556 -3.4944 5.0027 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 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 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 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 M END > ZINC00929358 > -8.76374 > 8.8633e-05 > 1 $$$$ ZINC00929384 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.1976 2.3693 -0.8019 C 0 0 0 0 0 0 -0.2411 1.6608 0.1587 C 0 0 0 0 0 0 -0.6070 2.0075 1.4873 O 0 0 0 0 0 0 0.1249 1.4751 2.5324 C 0 0 0 0 0 0 1.2275 0.6037 2.3638 C 0 0 0 0 0 0 1.9275 0.1003 3.4853 C 0 0 0 0 0 0 1.5327 0.4683 4.7883 C 0 0 0 0 0 0 0.4307 1.3405 4.9572 C 0 0 0 0 0 0 -0.2729 1.8402 3.8357 C 0 0 0 0 0 0 -1.3877 2.7192 3.9078 N 0 0 0 0 0 0 -2.0444 3.2207 4.9660 C 0 0 0 0 0 0 -1.7707 2.9800 6.1398 O 0 0 0 0 0 0 -3.2148 4.1469 4.6349 C 0 0 0 0 0 0 -3.6326 5.0342 5.8217 C 0 0 0 0 0 0 -4.7369 5.9014 5.4659 N 0 0 0 0 0 0 -6.0929 5.6582 5.5626 C 0 0 0 0 0 0 -6.9029 4.5982 6.0076 C 0 0 0 0 0 0 -8.3029 4.7425 5.9386 C 0 0 0 0 0 0 -8.8662 5.9333 5.4299 C 0 0 0 0 0 0 -8.0366 6.9865 4.9864 C 0 0 0 0 0 0 -6.6315 6.8585 5.0483 C 0 0 0 0 0 0 -5.6100 7.7187 4.6833 N 0 0 0 0 0 0 -4.4796 7.1319 4.9394 N 0 0 0 0 0 0 2.2679 -0.0612 5.8323 O 0 0 0 0 0 0 1.8941 0.2686 7.1623 C 0 0 0 0 0 0 2.8484 -0.4509 8.1168 C 0 0 0 0 0 0 3.0429 -0.7761 3.4120 N 0 0 0 0 0 0 3.6393 -1.3645 2.3620 C 0 0 0 0 0 0 3.3215 -1.1827 1.1881 O 0 0 0 0 0 0 4.7871 -2.2474 2.6720 C 0 0 0 0 0 0 5.7354 -2.7789 1.8358 C 0 0 0 0 0 0 6.6847 -3.6041 2.5099 C 0 0 0 0 0 0 6.4455 -3.6997 3.8564 C 0 0 0 0 0 0 5.0411 -2.7779 4.3239 S 0 0 0 0 0 0 -0.9543 2.1321 -1.8377 H 0 0 0 0 0 0 -2.2288 2.0650 -0.6221 H 0 0 0 0 0 0 -1.1398 3.4515 -0.6840 H 0 0 0 0 0 0 -0.3082 0.5814 0.0126 H 0 0 0 0 0 0 0.7840 1.9721 -0.0493 H 0 0 0 0 0 0 1.5376 0.3227 1.3725 H 0 0 0 0 0 0 0.1283 1.6265 5.9492 H 0 0 0 0 0 0 -1.7315 2.9872 2.9966 H 0 0 0 0 0 0 -2.9429 4.7776 3.7875 H 0 0 0 0 0 0 -4.0584 3.5333 4.3174 H 0 0 0 0 0 0 -3.9375 4.4233 6.6726 H 0 0 0 0 0 0 -2.7948 5.6463 6.1603 H 0 0 0 0 0 0 -6.4606 3.6925 6.3958 H 0 0 0 0 0 0 -8.9458 3.9419 6.2761 H 0 0 0 0 0 0 -9.9399 6.0411 5.3789 H 0 0 0 0 0 0 -8.4711 7.8952 4.5974 H 0 0 0 0 0 0 1.9589 1.3463 7.3216 H 0 0 0 0 0 0 0.8687 -0.0472 7.3614 H 0 0 0 0 0 0 2.6013 -0.2286 9.1550 H 0 0 0 0 0 0 2.7934 -1.5314 7.9830 H 0 0 0 0 0 0 3.8796 -0.1424 7.9442 H 0 0 0 0 0 0 3.4268 -1.0099 4.3161 H 0 0 0 0 0 0 5.7698 -2.5979 0.7708 H 0 0 0 0 0 0 7.4953 -4.0923 1.9875 H 0 0 0 0 0 0 7.0008 -4.2554 4.5992 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 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 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 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 M END > ZINC00929384 > -6.37481 > 8.35434e-05 > 1 $$$$ ZINC00929955 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.8013 4.3617 3.4908 C 0 0 0 0 0 0 4.3216 3.9684 3.4790 C 0 0 0 0 0 0 4.0282 3.2962 2.2667 O 0 0 0 0 0 0 2.7756 2.8568 2.0391 C 0 0 0 0 0 0 1.8476 3.0049 2.8367 O 0 0 0 0 0 0 2.6269 2.1720 0.7235 C 0 0 0 0 0 0 3.7154 2.0167 -0.1671 C 0 0 0 0 0 0 3.5361 1.3607 -1.3994 C 0 0 0 0 0 0 2.2722 0.8569 -1.7580 C 0 0 0 0 0 0 1.1703 1.0116 -0.8840 C 0 0 0 0 0 0 1.3621 1.6620 0.3531 C 0 0 0 0 0 0 -0.1352 0.5221 -1.1589 N 0 0 0 0 0 0 -0.6802 0.1015 -2.3139 C 0 0 0 0 0 0 -0.0945 0.0728 -3.3931 O 0 0 0 0 0 0 -2.1349 -0.3644 -2.2488 C 0 0 0 0 0 0 -3.0211 0.1124 -0.7226 S 0 0 0 0 0 0 -4.6061 -0.5674 -1.0937 C 0 0 0 0 0 0 -4.8733 -1.3231 -2.1608 N 0 0 0 0 0 0 -6.2056 -1.6504 -2.0637 N 0 0 0 0 0 0 -6.6313 -1.0707 -0.9417 C 0 0 0 0 0 0 -5.6774 -0.3647 -0.2987 N 0 0 0 0 0 0 -5.7735 0.4033 0.9328 C 0 0 0 0 0 0 -8.0419 -1.1691 -0.4593 C 0 0 0 0 0 0 -8.9692 -0.1831 -1.1786 C 0 0 0 0 0 0 -10.3586 -0.2326 -0.6392 C 0 0 0 0 0 0 -10.8795 0.7896 0.0644 N 0 0 0 0 0 0 -10.4132 1.6584 0.2643 H 0 0 0 0 0 0 -12.1677 0.4233 0.4147 C 0 0 0 0 0 0 -13.2022 1.0472 1.1337 C 0 0 0 0 0 0 -14.4218 0.3612 1.3049 C 0 0 0 0 0 0 -14.5925 -0.9297 0.7600 C 0 0 0 0 0 0 -13.5461 -1.5457 0.0394 C 0 0 0 0 0 0 -12.3179 -0.8795 -0.1455 C 0 0 0 0 0 0 -11.1661 -1.2769 -0.8035 N 0 0 0 0 0 0 6.4412 3.4823 3.4142 H 0 0 0 0 0 0 6.0376 5.0235 2.6573 H 0 0 0 0 0 0 6.0568 4.8820 4.4139 H 0 0 0 0 0 0 3.6950 4.8568 3.5711 H 0 0 0 0 0 0 4.0977 3.3188 4.3265 H 0 0 0 0 0 0 4.6965 2.3943 0.0836 H 0 0 0 0 0 0 4.3711 1.2403 -2.0744 H 0 0 0 0 0 0 2.1767 0.3504 -2.7065 H 0 0 0 0 0 0 0.5282 1.7793 1.0311 H 0 0 0 0 0 0 -0.7871 0.5326 -0.3881 H 0 0 0 0 0 0 -2.6637 0.0437 -3.1111 H 0 0 0 0 0 0 -2.1479 -1.4500 -2.3515 H 0 0 0 0 0 0 -6.7419 0.8989 0.9951 H 0 0 0 0 0 0 -5.6524 -0.2623 1.7877 H 0 0 0 0 0 0 -5.0005 1.1708 0.9691 H 0 0 0 0 0 0 -8.3940 -2.1879 -0.6281 H 0 0 0 0 0 0 -8.0795 -1.0140 0.6184 H 0 0 0 0 0 0 -8.5808 0.8316 -1.0901 H 0 0 0 0 0 0 -9.0002 -0.4137 -2.2447 H 0 0 0 0 0 0 -13.0711 2.0345 1.5489 H 0 0 0 0 0 0 -15.2313 0.8236 1.8542 H 0 0 0 0 0 0 -15.5308 -1.4507 0.8938 H 0 0 0 0 0 0 -13.6705 -2.5313 -0.3808 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 38 1 0 0 0 2 39 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 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 43 1 0 0 0 12 13 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 15 46 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 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 34 2 0 0 0 25 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 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 M END > ZINC00929955 > -34.7964 > 0.000111107 > 1 $$$$ ZINC00929955 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 6.8779 3.1188 -1.4886 C 0 0 0 0 0 0 5.3767 3.0256 -1.7748 C 0 0 0 0 0 0 4.6907 2.7283 -0.5711 O 0 0 0 0 0 0 3.3506 2.6001 -0.5852 C 0 0 0 0 0 0 2.6645 2.7261 -1.6016 O 0 0 0 0 0 0 2.7792 2.2899 0.7562 C 0 0 0 0 0 0 3.5954 2.1449 1.9029 C 0 0 0 0 0 0 3.0177 1.8552 3.1534 C 0 0 0 0 0 0 1.6240 1.7037 3.2733 C 0 0 0 0 0 0 0.7937 1.8354 2.1353 C 0 0 0 0 0 0 1.3807 2.1359 0.8883 C 0 0 0 0 0 0 -0.6217 1.7152 2.1697 N 0 0 0 0 0 0 -1.4191 1.1680 3.1037 C 0 0 0 0 0 0 -1.0257 0.6469 4.1436 O 0 0 0 0 0 0 -2.9195 1.2067 2.8198 C 0 0 0 0 0 0 -3.3495 1.2714 1.0460 S 0 0 0 0 0 0 -5.0974 1.0971 1.1805 C 0 0 0 0 0 0 -5.7894 1.2607 2.3113 N 0 0 0 0 0 0 -7.1066 1.0496 1.9828 N 0 0 0 0 0 0 -7.1019 0.7774 0.6806 C 0 0 0 0 0 0 -5.8744 0.7815 0.1214 N 0 0 0 0 0 0 -5.4848 0.5258 -1.2566 C 0 0 0 0 0 0 -8.3645 0.4772 -0.0579 C 0 0 0 0 0 0 -8.8994 -0.9208 0.2901 C 0 0 0 0 0 0 -10.2601 -1.1521 -0.2798 C 0 0 0 0 0 0 -10.5577 -1.8332 -1.4238 N 0 0 0 0 0 0 -9.8728 -2.2857 -2.0175 H 0 0 0 0 0 0 -11.9366 -1.8247 -1.6277 C 0 0 0 0 0 0 -12.7233 -2.3768 -2.6341 C 0 0 0 0 0 0 -14.1171 -2.1749 -2.5290 C 0 0 0 0 0 0 -14.6770 -1.4494 -1.4561 C 0 0 0 0 0 0 -13.8679 -0.8939 -0.4409 C 0 0 0 0 0 0 -12.4966 -1.0998 -0.5554 C 0 0 0 0 0 0 7.0907 3.9030 -0.7618 H 0 0 0 0 0 0 7.2606 2.1785 -1.0910 H 0 0 0 0 0 0 7.4328 3.3472 -2.3987 H 0 0 0 0 0 0 5.1819 2.2475 -2.5144 H 0 0 0 0 0 0 5.0125 3.9685 -2.1857 H 0 0 0 0 0 0 4.6687 2.2563 1.8386 H 0 0 0 0 0 0 3.6451 1.7506 4.0269 H 0 0 0 0 0 0 1.2167 1.4936 4.2510 H 0 0 0 0 0 0 0.7551 2.2464 0.0137 H 0 0 0 0 0 0 -1.1121 2.0286 1.3458 H 0 0 0 0 0 0 -3.3716 0.3188 3.2640 H 0 0 0 0 0 0 -3.3450 2.0708 3.3310 H 0 0 0 0 0 0 -6.0862 -0.2783 -1.6786 H 0 0 0 0 0 0 -5.6196 1.4314 -1.8487 H 0 0 0 0 0 0 -4.4383 0.2246 -1.3114 H 0 0 0 0 0 0 -9.0936 1.2379 0.2248 H 0 0 0 0 0 0 -8.2141 0.5855 -1.1318 H 0 0 0 0 0 0 -8.2098 -1.6886 -0.0634 H 0 0 0 0 0 0 -8.9549 -1.0370 1.3744 H 0 0 0 0 0 0 -12.3129 -2.9373 -3.4634 H 0 0 0 0 0 0 -14.7749 -2.5855 -3.2865 H 0 0 0 0 0 0 -15.7523 -1.3186 -1.4131 H 0 0 0 0 0 0 -14.3147 -0.3418 0.3753 H 0 0 0 0 0 0 -11.4328 -0.7014 0.2510 N 0 3 0 0 0 0 -11.5023 -0.1696 1.1119 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 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 12 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 15 44 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 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 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 57 2 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 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 56 1 0 0 0 33 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC00929955 > 7.0515 > 0.000116403 > 1 $$$$ ZINC00929957 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 21.5034 7.5552 -0.0287 C 0 0 0 0 0 0 20.3777 8.1852 -0.8535 C 0 0 0 0 0 0 19.1727 7.4808 -0.6109 O 0 0 0 0 0 0 18.0430 7.8658 -1.2353 C 0 0 0 0 0 0 17.9905 8.8120 -2.0232 O 0 0 0 0 0 0 16.8619 7.0280 -0.8750 C 0 0 0 0 0 0 15.6058 7.3167 -1.4528 C 0 0 0 0 0 0 14.4723 6.5449 -1.1319 C 0 0 0 0 0 0 14.5681 5.4716 -0.2221 C 0 0 0 0 0 0 15.8262 5.1724 0.3525 C 0 0 0 0 0 0 16.9593 5.9452 0.0307 C 0 0 0 0 0 0 13.3805 4.7350 0.0376 N 0 0 0 0 0 0 13.1044 3.8442 1.0064 C 0 0 0 0 0 0 13.8899 3.5037 1.8870 O 0 0 0 0 0 0 11.7034 3.2317 0.9904 C 0 0 0 0 0 0 10.5363 4.0131 -0.1799 S 0 0 0 0 0 0 9.1050 3.0383 0.1579 C 0 0 0 0 0 0 9.0786 1.9951 0.9914 N 0 0 0 0 0 0 7.7885 1.5192 0.9562 N 0 0 0 0 0 0 7.1463 2.3091 0.0959 C 0 0 0 0 0 0 7.9138 3.2898 -0.4228 N 0 0 0 0 0 0 7.5557 4.3382 -1.3656 C 0 0 0 0 0 0 5.6991 2.1435 -0.2278 C 0 0 0 0 0 0 4.8004 2.8458 0.7943 C 0 0 0 0 0 0 3.3593 2.6989 0.4503 C 0 0 0 0 0 0 2.5711 1.8061 1.0748 N 0 0 0 0 0 0 2.8642 1.1905 1.8164 H 0 0 0 0 0 0 1.3131 1.9136 0.5079 C 0 0 0 0 0 0 0.0826 1.2694 0.7241 C 0 0 0 0 0 0 -1.0271 1.6398 -0.0625 C 0 0 0 0 0 0 -0.8956 2.6413 -1.0485 C 0 0 0 0 0 0 0.3459 3.2809 -1.2569 C 0 0 0 0 0 0 1.4695 2.9281 -0.4824 C 0 0 0 0 0 0 2.7692 3.4080 -0.5086 N 0 0 0 0 0 0 21.2799 7.5997 1.0375 H 0 0 0 0 0 0 21.6486 6.5089 -0.2988 H 0 0 0 0 0 0 22.4453 8.0777 -0.1953 H 0 0 0 0 0 0 20.6220 8.1464 -1.9162 H 0 0 0 0 0 0 20.2543 9.2349 -0.5826 H 0 0 0 0 0 0 15.5071 8.1378 -2.1493 H 0 0 0 0 0 0 13.5260 6.7920 -1.5906 H 0 0 0 0 0 0 15.9530 4.3501 1.0403 H 0 0 0 0 0 0 17.9037 5.6907 0.4899 H 0 0 0 0 0 0 12.5930 4.9305 -0.5630 H 0 0 0 0 0 0 11.2934 3.2939 1.9992 H 0 0 0 0 0 0 11.8004 2.1723 0.7506 H 0 0 0 0 0 0 8.1891 5.2136 -1.2225 H 0 0 0 0 0 0 7.6807 3.9713 -2.3844 H 0 0 0 0 0 0 6.5203 4.6457 -1.2187 H 0 0 0 0 0 0 5.4692 1.0778 -0.2496 H 0 0 0 0 0 0 5.4982 2.5160 -1.2324 H 0 0 0 0 0 0 5.0384 3.9095 0.8342 H 0 0 0 0 0 0 4.9824 2.4484 1.7936 H 0 0 0 0 0 0 -0.0160 0.5039 1.4783 H 0 0 0 0 0 0 -1.9834 1.1564 0.0885 H 0 0 0 0 0 0 -1.7510 2.9208 -1.6484 H 0 0 0 0 0 0 0.4518 4.0468 -2.0088 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 38 1 0 0 0 2 39 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 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 13 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 15 46 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 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 34 2 0 0 0 25 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 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 M END > ZINC00929957 > -32.7587 > 8.44396e-05 > 1 $$$$ ZINC00929957 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 21.3579 7.9144 0.6685 C 0 0 0 0 0 0 20.5007 8.1164 -0.5840 C 0 0 0 0 0 0 19.2650 7.4434 -0.4162 O 0 0 0 0 0 0 18.3485 7.4860 -1.4020 C 0 0 0 0 0 0 18.5188 8.0865 -2.4644 O 0 0 0 0 0 0 17.1037 6.7301 -1.0757 C 0 0 0 0 0 0 16.0557 6.6817 -2.0215 C 0 0 0 0 0 0 14.8682 5.9774 -1.7437 C 0 0 0 0 0 0 14.6996 5.3126 -0.5114 C 0 0 0 0 0 0 15.7505 5.3490 0.4355 C 0 0 0 0 0 0 16.9381 6.0536 0.1560 C 0 0 0 0 0 0 13.4792 4.6118 -0.3133 N 0 0 0 0 0 0 12.9246 4.1525 0.8221 C 0 0 0 0 0 0 13.4100 4.2813 1.9426 O 0 0 0 0 0 0 11.5882 3.4287 0.6755 C 0 0 0 0 0 0 10.5502 4.0483 -0.6920 S 0 0 0 0 0 0 9.0737 3.1582 -0.3312 C 0 0 0 0 0 0 9.0227 2.0538 0.4181 N 0 0 0 0 0 0 7.7028 1.6734 0.4415 N 0 0 0 0 0 0 7.0658 2.5782 -0.2972 C 0 0 0 0 0 0 7.8663 3.5394 -0.8021 N 0 0 0 0 0 0 7.5275 4.6800 -1.6388 C 0 0 0 0 0 0 5.5888 2.5138 -0.5075 C 0 0 0 0 0 0 4.8232 2.9244 0.7601 C 0 0 0 0 0 0 3.3575 2.6701 0.6300 C 0 0 0 0 0 0 2.7428 1.4622 0.7831 N 0 0 0 0 0 0 3.2251 0.6029 1.0232 H 0 0 0 0 0 0 1.3720 1.6043 0.5803 C 0 0 0 0 0 0 0.3323 0.6807 0.6277 C 0 0 0 0 0 0 -0.9644 1.1753 0.3673 C 0 0 0 0 0 0 -1.1874 2.5375 0.0745 C 0 0 0 0 0 0 -0.1235 3.4652 0.0291 C 0 0 0 0 0 0 1.1495 2.9657 0.2875 C 0 0 0 0 0 0 20.8600 8.3125 1.5529 H 0 0 0 0 0 0 21.5565 6.8564 0.8413 H 0 0 0 0 0 0 22.3171 8.4224 0.5676 H 0 0 0 0 0 0 21.0187 7.7269 -1.4617 H 0 0 0 0 0 0 20.3238 9.1799 -0.7518 H 0 0 0 0 0 0 16.1616 7.1885 -2.9708 H 0 0 0 0 0 0 14.0867 5.9601 -2.4891 H 0 0 0 0 0 0 15.6752 4.8383 1.3837 H 0 0 0 0 0 0 17.7198 6.0637 0.9020 H 0 0 0 0 0 0 12.9029 4.4875 -1.1315 H 0 0 0 0 0 0 11.0407 3.5323 1.6134 H 0 0 0 0 0 0 11.7822 2.3647 0.5359 H 0 0 0 0 0 0 6.5793 5.1138 -1.3235 H 0 0 0 0 0 0 8.2913 5.4543 -1.5624 H 0 0 0 0 0 0 7.4548 4.3616 -2.6791 H 0 0 0 0 0 0 5.3444 1.4850 -0.7756 H 0 0 0 0 0 0 5.2971 3.1269 -1.3598 H 0 0 0 0 0 0 5.0026 3.9764 0.9866 H 0 0 0 0 0 0 5.1961 2.3603 1.6173 H 0 0 0 0 0 0 0.4845 -0.3667 0.8520 H 0 0 0 0 0 0 -1.8095 0.4969 0.3931 H 0 0 0 0 0 0 -2.1993 2.8752 -0.1181 H 0 0 0 0 0 0 -0.3148 4.5059 -0.1956 H 0 0 0 0 0 0 2.3959 3.5887 0.3255 N 0 3 0 0 0 0 2.5718 4.5741 0.1693 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 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 16 1 0 0 0 15 44 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 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 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 57 2 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 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 56 1 0 0 0 33 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC00929957 > 11.9764 > 0.000125617 > 1 $$$$ ZINC00930465 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.9426 6.5811 5.5640 C 0 0 0 0 0 0 -2.6718 6.5318 4.7001 C 0 0 0 0 0 0 -2.3752 5.1336 4.1510 C 0 0 0 0 0 0 -3.2946 4.3371 3.9727 O 0 0 0 0 0 0 -1.0861 4.8758 3.8727 N 0 0 0 0 0 0 -0.5143 3.6813 3.3597 C 0 0 0 0 0 0 0.6984 3.7888 2.6488 C 0 0 0 0 0 0 1.3198 2.6440 2.1154 C 0 0 0 0 0 0 0.7432 1.3660 2.3026 C 0 0 0 0 0 0 -0.4603 1.2566 3.0285 C 0 0 0 0 0 0 -1.0818 2.4016 3.5608 C 0 0 0 0 0 0 1.2776 0.1763 1.7431 N 0 0 0 0 0 0 2.5095 -0.0648 1.2631 C 0 0 0 0 0 0 3.4650 0.6982 1.3791 O 0 0 0 0 0 0 2.6964 -1.4214 0.5837 C 0 0 0 0 0 0 1.3043 -1.8752 -0.5088 S 0 0 0 0 0 0 1.5392 -0.6811 -1.7914 C 0 0 0 0 0 0 2.7188 -0.1128 -2.0529 N 0 0 0 0 0 0 2.4433 0.7293 -3.1194 C 0 0 0 0 0 0 1.1513 0.6281 -3.4883 C 0 0 0 0 0 0 0.5396 -0.2690 -2.6124 N 0 0 0 0 0 0 -0.8663 -0.6600 -2.5782 C 0 0 0 0 0 0 -1.7372 0.4408 -1.9889 C 0 0 0 0 0 0 -1.4923 0.9287 -0.6872 C 0 0 0 0 0 0 -2.2946 1.9526 -0.1476 C 0 0 0 0 0 0 -3.3517 2.4912 -0.9045 C 0 0 0 0 0 0 -3.6039 2.0067 -2.2021 C 0 0 0 0 0 0 -2.7998 0.9842 -2.7420 C 0 0 0 0 0 0 0.5939 1.3704 -4.6178 C 0 0 0 0 0 0 -0.5668 1.1854 -4.9874 O 0 0 0 0 0 0 1.4689 2.2328 -5.2135 N 0 0 0 0 0 0 2.7939 2.3772 -4.8570 C 0 0 0 0 0 0 3.5311 3.1671 -5.4543 O 0 0 0 0 0 0 3.2851 1.6177 -3.8270 N 0 0 0 0 0 0 4.6899 1.7380 -3.4274 C 0 0 0 0 0 0 0.9875 3.0556 -6.3406 C 0 0 0 0 0 0 -4.8263 6.3159 4.9818 H 0 0 0 0 0 0 -3.8778 5.8860 6.4019 H 0 0 0 0 0 0 -4.1013 7.5800 5.9697 H 0 0 0 0 0 0 -1.8235 6.8766 5.2922 H 0 0 0 0 0 0 -2.7728 7.2173 3.8583 H 0 0 0 0 0 0 -0.4540 5.6519 3.9826 H 0 0 0 0 0 0 1.1581 4.7526 2.4865 H 0 0 0 0 0 0 2.2316 2.7726 1.5512 H 0 0 0 0 0 0 -0.9250 0.2940 3.1836 H 0 0 0 0 0 0 -1.9979 2.2778 4.1198 H 0 0 0 0 0 0 0.6409 -0.6021 1.6666 H 0 0 0 0 0 0 2.7956 -2.1808 1.3587 H 0 0 0 0 0 0 3.6326 -1.4300 0.0241 H 0 0 0 0 0 0 -1.1887 -0.9117 -3.5889 H 0 0 0 0 0 0 -0.9931 -1.5678 -1.9895 H 0 0 0 0 0 0 -0.6846 0.5255 -0.0981 H 0 0 0 0 0 0 -2.1015 2.3290 0.8470 H 0 0 0 0 0 0 -3.9672 3.2761 -0.4885 H 0 0 0 0 0 0 -4.4128 2.4219 -2.7858 H 0 0 0 0 0 0 -2.9960 0.6290 -3.7440 H 0 0 0 0 0 0 5.3471 1.4941 -4.2631 H 0 0 0 0 0 0 4.9093 2.7589 -3.1119 H 0 0 0 0 0 0 4.9509 1.0773 -2.6004 H 0 0 0 0 0 0 1.2238 4.1087 -6.1781 H 0 0 0 0 0 0 1.4743 2.7449 -7.2661 H 0 0 0 0 0 0 -0.0893 3.0070 -6.5093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 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 34 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 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 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 36 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00930465 > -24.8965 > 8.00705e-05 > 1 $$$$ ZINC00930465 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -4.1924 1.7551 9.0310 C 0 0 0 0 0 0 -2.8863 1.3459 8.3313 C 0 0 0 0 0 0 -2.7144 2.0015 6.9586 C 0 0 0 0 0 0 -3.7026 2.3136 6.2971 O 0 0 0 0 0 0 -1.4486 2.1738 6.5410 N 0 0 0 0 0 0 -1.0042 2.7650 5.3286 C 0 0 0 0 0 0 0.2218 2.3274 4.7863 C 0 0 0 0 0 0 0.7123 2.8836 3.5890 C 0 0 0 0 0 0 -0.0170 3.8955 2.9215 C 0 0 0 0 0 0 -1.2199 4.3643 3.4867 C 0 0 0 0 0 0 -1.7132 3.8017 4.6783 C 0 0 0 0 0 0 0.4300 4.5016 1.7192 N 0 0 0 0 0 0 1.1230 3.9277 0.7245 C 0 0 0 0 0 0 1.4383 2.7342 0.6899 O 0 0 0 0 0 0 1.4368 4.7909 -0.4954 C 0 0 0 0 0 0 0.2413 4.5577 -1.8515 S 0 0 0 0 0 0 0.3281 2.8800 -2.4196 C 0 0 0 0 0 0 0.6481 0.7018 -2.4428 C 0 0 0 0 0 0 0.1585 1.0594 -3.6419 C 0 0 0 0 0 0 -0.0280 2.4229 -3.6419 N 0 0 0 0 0 0 -0.4795 3.2861 -4.7493 C 0 0 0 0 0 0 0.6824 3.6030 -5.6747 C 0 0 0 0 0 0 1.6693 4.5349 -5.2860 C 0 0 0 0 0 0 2.7556 4.8155 -6.1372 C 0 0 0 0 0 0 2.8593 4.1698 -7.3836 C 0 0 0 0 0 0 1.8717 3.2492 -7.7817 C 0 0 0 0 0 0 0.7848 2.9692 -6.9315 C 0 0 0 0 0 0 -0.0862 0.0149 -4.6814 C 0 0 0 0 0 0 -0.6099 0.3204 -5.7507 O 0 0 0 0 0 0 0.2928 -1.2492 -4.3298 N 0 0 0 0 0 0 0.8062 -1.6073 -3.1035 C 0 0 0 0 0 0 1.1177 -2.7696 -2.8512 O 0 0 0 0 0 0 0.9646 -0.6415 -2.1471 N 0 0 0 0 0 0 1.4876 -1.0044 -0.8234 C 0 0 0 0 0 0 0.1203 -2.3329 -5.3184 C 0 0 0 0 0 0 -4.2535 2.8371 9.1544 H 0 0 0 0 0 0 -5.0648 1.4378 8.4579 H 0 0 0 0 0 0 -4.2650 1.3023 10.0198 H 0 0 0 0 0 0 -2.8629 0.2635 8.2020 H 0 0 0 0 0 0 -2.0420 1.6091 8.9693 H 0 0 0 0 0 0 -0.7364 1.7825 7.1363 H 0 0 0 0 0 0 0.7923 1.5534 5.2789 H 0 0 0 0 0 0 1.6558 2.5276 3.2023 H 0 0 0 0 0 0 -1.7887 5.1507 3.0119 H 0 0 0 0 0 0 -2.6399 4.1803 5.0860 H 0 0 0 0 0 0 0.1187 5.4507 1.5692 H 0 0 0 0 0 0 2.4382 4.5526 -0.8561 H 0 0 0 0 0 0 1.4524 5.8450 -0.2148 H 0 0 0 0 0 0 -1.2833 2.7836 -5.2892 H 0 0 0 0 0 0 -0.9080 4.2089 -4.3560 H 0 0 0 0 0 0 1.5974 5.0532 -4.3421 H 0 0 0 0 0 0 3.5063 5.5350 -5.8419 H 0 0 0 0 0 0 3.6885 4.3906 -8.0411 H 0 0 0 0 0 0 1.9435 2.7651 -8.7456 H 0 0 0 0 0 0 0.0287 2.2708 -7.2612 H 0 0 0 0 0 0 0.8735 -1.7838 -0.3671 H 0 0 0 0 0 0 2.5034 -1.3959 -0.9082 H 0 0 0 0 0 0 1.5157 -0.1680 -0.1251 H 0 0 0 0 0 0 -0.1877 -2.0000 -6.3111 H 0 0 0 0 0 0 1.0532 -2.8828 -5.4585 H 0 0 0 0 0 0 -0.6320 -3.0443 -4.9733 H 0 0 0 0 0 0 0.7466 1.8342 -1.6881 N 0 3 0 0 0 0 1.0656 1.9198 -0.7162 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 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 12 1 0 0 0 10 11 1 0 0 0 10 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 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 20 1 0 0 0 17 62 2 0 0 0 18 33 1 0 0 0 18 19 2 0 0 0 18 62 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC00930465 > -20.471 > 5.99044e-05 > 1 $$$$ ZINC00930466 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.8993 14.1691 3.5897 C 0 0 0 0 0 0 2.3739 14.2879 2.1501 C 0 0 0 0 0 0 1.6999 13.0034 1.6618 C 0 0 0 0 0 0 1.0270 12.3387 2.4465 O 0 0 0 0 0 0 1.9151 12.6819 0.3741 N 0 0 0 0 0 0 1.4360 11.5725 -0.3784 C 0 0 0 0 0 0 2.0734 11.3075 -1.6091 C 0 0 0 0 0 0 1.6488 10.2366 -2.4178 C 0 0 0 0 0 0 0.5760 9.4237 -2.0095 C 0 0 0 0 0 0 -0.0860 9.6863 -0.7891 C 0 0 0 0 0 0 0.3502 10.7550 0.0214 C 0 0 0 0 0 0 -1.1545 8.8833 -0.3146 N 0 0 0 0 0 0 -2.1176 8.2867 -1.0380 C 0 0 0 0 0 0 -2.2143 8.3776 -2.2600 O 0 0 0 0 0 0 -3.1641 7.4859 -0.2588 C 0 0 0 0 0 0 -2.4913 6.5444 1.1518 S 0 0 0 0 0 0 -1.3999 5.4751 0.2682 C 0 0 0 0 0 0 -1.6461 5.0412 -0.9698 N 0 0 0 0 0 0 -0.5333 4.2705 -1.2666 C 0 0 0 0 0 0 0.3203 4.2344 -0.2229 C 0 0 0 0 0 0 -0.2383 5.0137 0.7933 N 0 0 0 0 0 0 0.2882 5.2990 2.1245 C 0 0 0 0 0 0 0.9811 6.6508 2.1760 C 0 0 0 0 0 0 2.2134 6.8464 1.5162 C 0 0 0 0 0 0 2.8566 8.0975 1.5707 C 0 0 0 0 0 0 2.2746 9.1563 2.2921 C 0 0 0 0 0 0 1.0462 8.9676 2.9523 C 0 0 0 0 0 0 0.4002 7.7180 2.8949 C 0 0 0 0 0 0 1.5758 3.4849 -0.2632 C 0 0 0 0 0 0 2.3324 3.4642 0.7084 O 0 0 0 0 0 0 1.8123 2.8362 -1.4410 N 0 0 0 0 0 0 0.9656 2.8511 -2.5297 C 0 0 0 0 0 0 1.2463 2.2347 -3.5618 O 0 0 0 0 0 0 -0.2008 3.5649 -2.4457 N 0 0 0 0 0 0 -1.1199 3.6107 -3.5864 C 0 0 0 0 0 0 3.0574 2.0549 -1.5794 C 0 0 0 0 0 0 2.0858 13.9863 4.2934 H 0 0 0 0 0 0 3.6101 13.3475 3.6850 H 0 0 0 0 0 0 3.4030 15.0848 3.8986 H 0 0 0 0 0 0 3.1982 14.5520 1.4870 H 0 0 0 0 0 0 1.6470 15.0983 2.0892 H 0 0 0 0 0 0 2.5347 13.3018 -0.1212 H 0 0 0 0 0 0 2.8989 11.9182 -1.9444 H 0 0 0 0 0 0 2.1457 10.0356 -3.3555 H 0 0 0 0 0 0 0.2687 8.6013 -2.6400 H 0 0 0 0 0 0 -0.1702 10.9400 0.9481 H 0 0 0 0 0 0 -1.2357 8.7954 0.6878 H 0 0 0 0 0 0 -3.6741 6.8027 -0.9391 H 0 0 0 0 0 0 -3.9209 8.1776 0.1095 H 0 0 0 0 0 0 -0.5345 5.2704 2.8399 H 0 0 0 0 0 0 0.9746 4.5173 2.4442 H 0 0 0 0 0 0 2.6770 6.0383 0.9705 H 0 0 0 0 0 0 3.7981 8.2448 1.0621 H 0 0 0 0 0 0 2.7619 10.1197 2.3343 H 0 0 0 0 0 0 0.6031 9.7892 3.4983 H 0 0 0 0 0 0 -0.5409 7.5848 3.4092 H 0 0 0 0 0 0 -0.6097 3.9874 -4.4741 H 0 0 0 0 0 0 -1.4966 2.6123 -3.8115 H 0 0 0 0 0 0 -1.9803 4.2564 -3.4090 H 0 0 0 0 0 0 2.8260 1.0067 -1.7757 H 0 0 0 0 0 0 3.6468 2.4268 -2.4191 H 0 0 0 0 0 0 3.7097 2.0753 -0.7053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 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 34 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 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 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 36 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00930466 > -21.9116 > 7.0765e-05 > 1 $$$$ ZINC00930466 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 4.0415 7.0725 1.7796 C 0 0 0 0 0 0 4.0790 8.3114 0.8744 C 0 0 0 0 0 0 2.8944 8.4153 -0.0898 C 0 0 0 0 0 0 2.0017 7.5605 -0.0827 O 0 0 0 0 0 0 2.9446 9.4613 -0.9319 N 0 0 0 0 0 0 1.9797 9.9105 -1.8733 C 0 0 0 0 0 0 2.4166 10.7561 -2.9153 C 0 0 0 0 0 0 1.4943 11.2899 -3.8375 C 0 0 0 0 0 0 0.1229 10.9922 -3.7244 C 0 0 0 0 0 0 -0.3216 10.1406 -2.6951 C 0 0 0 0 0 0 0.6027 9.6119 -1.7660 C 0 0 0 0 0 0 -1.7006 9.8817 -2.5341 N 0 0 0 0 0 0 -2.2281 8.6524 -2.5012 C 0 0 0 0 0 0 -1.6695 7.6500 -2.9535 O 0 0 0 0 0 0 -3.5318 8.4693 -1.7394 C 0 0 0 0 0 0 -3.2111 8.2286 0.0417 S 0 0 0 0 0 0 -1.8635 7.0868 0.2740 C 0 0 0 0 0 0 -0.2992 5.5878 -0.1250 C 0 0 0 0 0 0 -0.2435 5.9065 1.1778 C 0 0 0 0 0 0 -1.1883 6.8744 1.4259 N 0 0 0 0 0 0 -1.3839 7.6546 2.6600 C 0 0 0 0 0 0 -0.3320 8.7505 2.7344 C 0 0 0 0 0 0 -0.3959 9.8615 1.8647 C 0 0 0 0 0 0 0.6023 10.8540 1.9034 C 0 0 0 0 0 0 1.6667 10.7468 2.8181 C 0 0 0 0 0 0 1.7291 9.6487 3.6966 C 0 0 0 0 0 0 0.7319 8.6553 3.6565 C 0 0 0 0 0 0 0.7902 5.2726 2.0467 C 0 0 0 0 0 0 0.7892 5.4807 3.2601 O 0 0 0 0 0 0 1.6673 4.4501 1.4001 N 0 0 0 0 0 0 1.6306 4.1639 0.0536 C 0 0 0 0 0 0 2.4581 3.4166 -0.4673 O 0 0 0 0 0 0 0.6328 4.7042 -0.7101 N 0 0 0 0 0 0 0.5893 4.4353 -2.1523 C 0 0 0 0 0 0 2.7090 3.7834 2.2087 C 0 0 0 0 0 0 3.1525 7.0708 2.4104 H 0 0 0 0 0 0 4.0551 6.1565 1.1898 H 0 0 0 0 0 0 4.9092 7.0508 2.4394 H 0 0 0 0 0 0 5.0038 8.3063 0.2961 H 0 0 0 0 0 0 4.0984 9.2084 1.4947 H 0 0 0 0 0 0 3.7945 10.0035 -0.8922 H 0 0 0 0 0 0 3.4624 11.0103 -3.0169 H 0 0 0 0 0 0 1.8401 11.9384 -4.6302 H 0 0 0 0 0 0 -0.5754 11.4164 -4.4326 H 0 0 0 0 0 0 0.2427 9.0079 -0.9490 H 0 0 0 0 0 0 -2.2825 10.6676 -2.2796 H 0 0 0 0 0 0 -4.0607 7.5994 -2.1312 H 0 0 0 0 0 0 -4.1866 9.3296 -1.8830 H 0 0 0 0 0 0 -2.3843 8.0884 2.6804 H 0 0 0 0 0 0 -1.3187 6.9855 3.5192 H 0 0 0 0 0 0 -1.2101 9.9659 1.1647 H 0 0 0 0 0 0 0.5485 11.7036 1.2376 H 0 0 0 0 0 0 2.4278 11.5133 2.8566 H 0 0 0 0 0 0 2.5393 9.5710 4.4079 H 0 0 0 0 0 0 0.7930 7.8210 4.3412 H 0 0 0 0 0 0 0.6009 3.3613 -2.3490 H 0 0 0 0 0 0 -0.2962 4.8424 -2.6397 H 0 0 0 0 0 0 1.4628 4.8703 -2.6423 H 0 0 0 0 0 0 2.4069 2.7608 2.4384 H 0 0 0 0 0 0 3.6664 3.7347 1.6862 H 0 0 0 0 0 0 2.9193 4.2847 3.1552 H 0 0 0 0 0 0 -1.3111 6.3145 -0.6784 N 0 3 0 0 0 0 -1.5051 6.4246 -1.6757 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 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 44 1 0 0 0 10 11 1 0 0 0 10 12 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 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 20 1 0 0 0 17 62 2 0 0 0 18 33 1 0 0 0 18 19 2 0 0 0 18 62 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC00930466 > -31.0699 > 0.000111202 > 1 $$$$ ZINC00930564 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.6389 -5.8280 0.0453 C 0 0 0 0 0 0 -0.0786 -4.4686 0.4670 C 0 0 0 0 0 0 -0.1681 -3.5854 -0.6414 O 0 0 0 0 0 0 0.2912 -2.2957 -0.4896 C 0 0 0 0 0 0 0.2013 -1.4517 -1.6131 C 0 0 0 0 0 0 0.6454 -0.1175 -1.5520 C 0 0 0 0 0 0 1.1889 0.3964 -0.3589 C 0 0 0 0 0 0 1.2834 -0.4422 0.7727 C 0 0 0 0 0 0 0.8388 -1.7771 0.7094 C 0 0 0 0 0 0 1.5992 1.6763 -0.3331 N 0 0 0 0 0 0 2.2835 2.3735 0.7444 C 0 0 0 0 0 0 2.3340 3.8479 0.5022 C 0 0 0 0 0 0 3.1928 4.4431 -0.3302 N 0 0 0 0 0 0 2.8774 5.7970 -0.2956 N 0 0 0 0 0 0 1.8409 5.9199 0.5421 C 0 0 0 0 0 0 1.4854 4.7302 1.0514 N 0 0 0 0 0 0 0.4308 4.4573 1.9505 C 0 0 0 0 0 0 -0.6665 3.6725 1.5351 C 0 0 0 0 0 0 -1.7123 3.3896 2.4347 C 0 0 0 0 0 0 -1.6654 3.8904 3.7504 C 0 0 0 0 0 0 -0.5709 4.6726 4.1681 C 0 0 0 0 0 0 0.4776 4.9545 3.2708 C 0 0 0 0 0 0 1.0173 7.4312 0.9322 S 0 0 0 0 0 0 1.9748 8.5662 -0.1346 C 0 0 0 0 0 0 1.5222 10.0261 -0.0832 C 0 0 0 0 0 0 2.0738 10.8460 -0.8124 O 0 0 0 0 0 0 0.5236 10.3095 0.7709 N 0 0 0 0 0 0 -0.1386 11.5362 1.0511 C 0 0 0 0 0 0 0.3859 12.7994 0.6852 C 0 0 0 0 0 0 -0.3068 13.9814 1.0052 C 0 0 0 0 0 0 -1.5282 13.9170 1.6987 C 0 0 0 0 0 0 -2.0530 12.6671 2.0768 C 0 0 0 0 0 0 -1.3645 11.4769 1.7597 C 0 0 0 0 0 0 -1.9594 10.1434 2.1837 C 0 0 0 0 0 0 -2.1878 15.0422 2.0015 N 0 0 0 0 0 0 -0.0740 -6.2394 -0.7914 H 0 0 0 0 0 0 -0.5911 -6.5428 0.8668 H 0 0 0 0 0 0 -1.6805 -5.7410 -0.2646 H 0 0 0 0 0 0 0.9602 -4.5817 0.7813 H 0 0 0 0 0 0 -0.6524 -4.0811 1.3103 H 0 0 0 0 0 0 -0.2138 -1.8353 -2.5334 H 0 0 0 0 0 0 0.5615 0.5028 -2.4321 H 0 0 0 0 0 0 1.6960 -0.0814 1.7020 H 0 0 0 0 0 0 0.9300 -2.3828 1.5972 H 0 0 0 0 0 0 1.6310 2.1737 -1.2142 H 0 0 0 0 0 0 1.7986 2.1767 1.7006 H 0 0 0 0 0 0 3.3055 1.9997 0.8217 H 0 0 0 0 0 0 -0.7066 3.2798 0.5284 H 0 0 0 0 0 0 -2.5499 2.7866 2.1144 H 0 0 0 0 0 0 -2.4692 3.6731 4.4398 H 0 0 0 0 0 0 -0.5350 5.0557 5.1778 H 0 0 0 0 0 0 1.3148 5.5543 3.5985 H 0 0 0 0 0 0 3.0271 8.5250 0.1485 H 0 0 0 0 0 0 1.9094 8.2270 -1.1691 H 0 0 0 0 0 0 0.1633 9.4962 1.2475 H 0 0 0 0 0 0 1.3256 12.8923 0.1632 H 0 0 0 0 0 0 0.1145 14.9322 0.7144 H 0 0 0 0 0 0 -2.9879 12.6176 2.6150 H 0 0 0 0 0 0 -1.2913 9.6294 2.8753 H 0 0 0 0 0 0 -2.9192 10.2759 2.6835 H 0 0 0 0 0 0 -2.1228 9.5043 1.3152 H 0 0 0 0 0 0 -1.8936 15.9286 1.6178 H 0 0 0 0 0 0 -3.1286 15.0090 2.3652 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 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 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC00930564 > -9.44368 > 6.02161e-05 > 1 $$$$ ZINC00930583 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -15.9389 1.8437 0.9996 C 0 0 0 0 0 0 -14.4665 2.1899 1.0801 C 0 0 0 0 0 0 -13.8587 2.9443 0.0583 C 0 0 0 0 0 0 -12.4915 3.2685 0.1370 C 0 0 0 0 0 0 -11.7167 2.8429 1.2390 C 0 0 0 0 0 0 -12.3279 2.0864 2.2674 C 0 0 0 0 0 0 -13.6991 1.7652 2.1823 C 0 0 0 0 0 0 -11.5293 1.6109 3.4700 C 0 0 0 0 0 0 -10.4073 3.1406 1.3289 N 0 0 0 0 0 0 -9.6134 3.9904 0.4568 C 0 0 0 0 0 0 -8.1518 3.8429 0.7334 C 0 0 0 0 0 0 -7.5185 4.4254 1.7556 N 0 0 0 0 0 0 -6.1983 3.9960 1.6775 N 0 0 0 0 0 0 -6.1326 3.1733 0.6236 C 0 0 0 0 0 0 -7.3265 3.0605 0.0211 N 0 0 0 0 0 0 -7.6549 2.2708 -1.1033 C 0 0 0 0 0 0 -7.0875 2.5596 -2.3633 C 0 0 0 0 0 0 -7.4252 1.7775 -3.4850 C 0 0 0 0 0 0 -8.3330 0.7088 -3.3522 C 0 0 0 0 0 0 -8.9038 0.4212 -2.0970 C 0 0 0 0 0 0 -8.5653 1.1998 -0.9736 C 0 0 0 0 0 0 -4.6858 2.3149 0.0907 S 0 0 0 0 0 0 -3.4730 3.0616 1.2323 C 0 0 0 0 0 0 -2.0491 2.5410 1.0485 C 0 0 0 0 0 0 -1.0992 3.2695 1.3258 O 0 0 0 0 0 0 -1.9320 1.2879 0.5839 N 0 0 0 0 0 0 -0.7674 0.5385 0.2833 C 0 0 0 0 0 0 0.4820 0.7595 0.9054 C 0 0 0 0 0 0 1.5826 -0.0650 0.6038 C 0 0 0 0 0 0 1.4482 -1.1332 -0.3166 C 0 0 0 0 0 0 0.1966 -1.3507 -0.9275 C 0 0 0 0 0 0 -0.9055 -0.5206 -0.6404 C 0 0 0 0 0 0 -2.0829 -0.7326 -1.2572 N 0 0 0 0 0 0 2.4699 -1.9904 -0.6640 O 0 0 0 0 0 0 3.7431 -1.7916 -0.0670 C 0 0 0 0 0 0 -16.1358 0.8749 1.4597 H 0 0 0 0 0 0 -16.5310 2.5977 1.5186 H 0 0 0 0 0 0 -16.2737 1.7970 -0.0371 H 0 0 0 0 0 0 -14.4368 3.2800 -0.7901 H 0 0 0 0 0 0 -12.0561 3.8487 -0.6614 H 0 0 0 0 0 0 -14.1672 1.1900 2.9679 H 0 0 0 0 0 0 -11.1327 2.4633 4.0223 H 0 0 0 0 0 0 -12.1452 1.0259 4.1530 H 0 0 0 0 0 0 -10.6966 0.9844 3.1492 H 0 0 0 0 0 0 -9.9514 2.9240 2.2048 H 0 0 0 0 0 0 -9.8946 5.0321 0.6169 H 0 0 0 0 0 0 -9.8120 3.7629 -0.5906 H 0 0 0 0 0 0 -6.3912 3.3789 -2.4731 H 0 0 0 0 0 0 -6.9881 1.9984 -4.4482 H 0 0 0 0 0 0 -8.5931 0.1098 -4.2135 H 0 0 0 0 0 0 -9.6036 -0.3958 -1.9945 H 0 0 0 0 0 0 -9.0132 0.9769 -0.0149 H 0 0 0 0 0 0 -3.7752 2.8711 2.2625 H 0 0 0 0 0 0 -3.4709 4.1437 1.0938 H 0 0 0 0 0 0 -2.7952 0.8266 0.3356 H 0 0 0 0 0 0 0.6117 1.5502 1.6291 H 0 0 0 0 0 0 2.5175 0.1408 1.1016 H 0 0 0 0 0 0 0.0993 -2.1658 -1.6288 H 0 0 0 0 0 0 -2.6070 0.0939 -1.5063 H 0 0 0 0 0 0 -2.0834 -1.4245 -1.9927 H 0 0 0 0 0 0 4.4381 -2.5420 -0.4436 H 0 0 0 0 0 0 4.1512 -0.8109 -0.3151 H 0 0 0 0 0 0 3.6964 -1.9008 1.0174 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 39 1 0 0 0 4 5 1 0 0 0 4 40 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 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 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 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 48 1 0 0 0 18 19 1 0 0 0 18 49 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 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC00930583 > -16.895 > 5.74401e-05 > 1 $$$$ ZINC00932940 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.7849 -11.4325 -2.4348 C 0 0 0 0 0 0 1.5009 -10.6288 -1.3623 C 0 0 0 0 0 0 2.0747 -11.3160 -0.2753 C 0 0 0 0 0 0 2.7578 -10.6121 0.7293 C 0 0 0 0 0 0 2.8751 -9.2119 0.6471 C 0 0 0 0 0 0 3.5704 -8.5112 1.6515 C 0 0 0 0 0 0 3.6842 -7.1131 1.5524 C 0 0 0 0 0 0 3.0892 -6.4875 0.4405 C 0 0 0 0 0 0 2.4245 -7.1466 -0.5206 N 0 0 0 0 0 0 2.3042 -8.4908 -0.4368 C 0 0 0 0 0 0 1.6036 -9.2155 -1.4398 C 0 0 0 0 0 0 0.9754 -8.4662 -2.6138 C 0 0 0 0 0 0 3.1731 -4.7382 0.2138 S 0 0 0 0 0 0 2.2570 -4.3876 -1.3263 C 0 0 0 0 0 0 2.2046 -2.9124 -1.7199 C 0 0 0 0 0 0 1.4854 -2.5683 -2.6549 O 0 0 0 0 0 0 2.9579 -2.0691 -0.9927 N 0 0 0 0 0 0 3.1140 -0.6627 -1.1099 C 0 0 0 0 0 0 2.8463 0.0548 -2.3026 C 0 0 0 0 0 0 3.0394 1.4497 -2.3501 C 0 0 0 0 0 0 3.5089 2.1293 -1.2114 C 0 0 0 0 0 0 3.7862 1.4273 -0.0237 C 0 0 0 0 0 0 3.5955 0.0318 0.0222 C 0 0 0 0 0 0 3.7128 3.9078 -1.2682 S 0 0 0 0 0 0 3.7949 4.4169 0.1084 O 0 0 0 0 0 0 4.7438 4.2383 -2.2600 O 0 0 0 0 0 0 2.2211 4.4402 -1.9147 N 0 0 1 0 0 0 1.0112 4.3090 -1.1120 C 0 0 0 0 0 0 -0.0149 5.3486 -1.5078 C 0 0 0 0 0 0 -0.0208 6.6108 -0.8784 C 0 0 0 0 0 0 -0.9642 7.5852 -1.2588 C 0 0 0 0 0 0 -1.8999 7.3020 -2.2728 C 0 0 0 0 0 0 -1.8899 6.0455 -2.9091 C 0 0 0 0 0 0 -0.9467 5.0707 -2.5292 C 0 0 0 0 0 0 4.4266 -6.3215 2.6143 C 0 0 0 0 0 0 1.1475 -11.1619 -3.4268 H 0 0 0 0 0 0 0.9470 -12.5030 -2.3068 H 0 0 0 0 0 0 -0.2892 -11.2501 -2.3933 H 0 0 0 0 0 0 1.9957 -12.3928 -0.2073 H 0 0 0 0 0 0 3.1940 -11.1527 1.5563 H 0 0 0 0 0 0 4.0103 -9.0403 2.4835 H 0 0 0 0 0 0 1.6933 -8.3861 -3.4298 H 0 0 0 0 0 0 0.0801 -8.9605 -2.9871 H 0 0 0 0 0 0 0.6703 -7.4572 -2.3353 H 0 0 0 0 0 0 1.2358 -4.7547 -1.2204 H 0 0 0 0 0 0 2.7112 -4.9465 -2.1448 H 0 0 0 0 0 0 3.4263 -2.5186 -0.2182 H 0 0 0 0 0 0 2.4989 -0.4448 -3.1950 H 0 0 0 0 0 0 2.8336 2.0045 -3.2541 H 0 0 0 0 0 0 4.1438 1.9634 0.8436 H 0 0 0 0 0 0 3.8137 -0.4974 0.9387 H 0 0 0 0 0 0 2.3134 5.3651 -2.3304 H 0 0 0 0 0 0 0.6040 3.3035 -1.2268 H 0 0 0 0 0 0 1.2498 4.4322 -0.0542 H 0 0 0 0 0 0 0.6990 6.8357 -0.1037 H 0 0 0 0 0 0 -0.9687 8.5509 -0.7741 H 0 0 0 0 0 0 -2.6227 8.0500 -2.5652 H 0 0 0 0 0 0 -2.6041 5.8303 -3.6908 H 0 0 0 0 0 0 -0.9380 4.1110 -3.0262 H 0 0 0 0 0 0 3.7612 -5.5934 3.0798 H 0 0 0 0 0 0 4.8177 -6.9703 3.3983 H 0 0 0 0 0 0 5.2659 -5.7848 2.1705 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 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 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 35 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 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 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 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 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 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00932940 > -54.7145 > 0.000115228 > 1 > 27_R_24_28_52 $$$$ ZINC00933050 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 0.3091 -3.2278 2.9913 C 0 0 0 0 0 0 0.7326 -2.2345 1.9232 C 0 0 0 0 0 0 0.4228 -0.8658 2.0559 C 0 0 0 0 0 0 0.8306 0.0301 1.0462 C 0 0 0 0 0 0 0.5364 1.4037 1.1570 C 0 0 0 0 0 0 0.9481 2.2995 0.1545 C 0 0 0 0 0 0 1.6393 1.8094 -0.9825 C 0 0 0 0 0 0 1.9384 0.4371 -1.0797 C 0 0 0 0 0 0 1.5420 -0.4727 -0.0768 C 0 0 0 0 0 0 1.8360 -1.7865 -0.1977 N 0 0 0 0 0 0 1.4435 -2.6365 0.7720 C 0 0 0 0 0 0 1.8810 -4.3279 0.5080 S 0 0 0 0 0 0 2.7983 -4.3788 -1.0699 C 0 0 0 0 0 0 3.2772 -5.7684 -1.4885 C 0 0 0 0 0 0 4.0294 -5.8741 -2.4540 O 0 0 0 0 0 0 2.8430 -6.8040 -0.7490 N 0 0 0 0 0 0 3.1146 -8.1909 -0.8864 C 0 0 0 0 0 0 2.9155 -9.0055 0.2505 C 0 0 0 0 0 0 3.1528 -10.3931 0.1854 C 0 0 0 0 0 0 3.5759 -10.9712 -1.0259 C 0 0 0 0 0 0 3.7675 -10.1744 -2.1694 C 0 0 0 0 0 0 3.5328 -8.7867 -2.1027 C 0 0 0 0 0 0 3.9149 -12.7279 -1.1087 S 0 0 0 0 0 0 4.0556 -13.2454 0.2600 O 0 0 0 0 0 0 2.9849 -13.3485 -2.0605 O 0 0 0 0 0 0 5.4650 -12.7819 -1.8304 N 0 0 1 0 0 0 6.6165 -12.2979 -1.0788 C 0 0 0 0 0 0 7.8878 -12.9751 -1.5429 C 0 0 0 0 0 0 8.3080 -14.1788 -0.9397 C 0 0 0 0 0 0 9.4818 -14.8188 -1.3833 C 0 0 0 0 0 0 10.2347 -14.2603 -2.4345 C 0 0 0 0 0 0 9.8119 -13.0632 -3.0446 C 0 0 0 0 0 0 8.6382 -12.4226 -2.6014 C 0 0 0 0 0 0 2.0350 2.6522 -1.9965 O 0 0 0 0 0 0 1.3947 3.9232 -1.9893 C 0 0 0 0 0 0 1.4050 4.4939 -0.5627 C 0 0 0 0 0 0 0.6609 3.6377 0.2975 O 0 0 0 0 0 0 1.1819 -3.7257 3.4154 H 0 0 0 0 0 0 -0.2270 -2.7377 3.8043 H 0 0 0 0 0 0 -0.3468 -3.9880 2.5653 H 0 0 0 0 0 0 -0.1189 -0.5055 2.9183 H 0 0 0 0 0 0 0.0013 1.7820 2.0151 H 0 0 0 0 0 0 2.4746 0.0773 -1.9453 H 0 0 0 0 0 0 2.1653 -3.9807 -1.8634 H 0 0 0 0 0 0 3.6661 -3.7226 -0.9963 H 0 0 0 0 0 0 2.2922 -6.5241 0.0506 H 0 0 0 0 0 0 2.5887 -8.5731 1.1853 H 0 0 0 0 0 0 3.0124 -11.0178 1.0558 H 0 0 0 0 0 0 4.0904 -10.6355 -3.0915 H 0 0 0 0 0 0 3.6731 -8.2001 -2.9988 H 0 0 0 0 0 0 5.6351 -13.6888 -2.2612 H 0 0 0 0 0 0 6.6954 -11.2155 -1.1883 H 0 0 0 0 0 0 6.4779 -12.4966 -0.0146 H 0 0 0 0 0 0 7.7308 -14.6153 -0.1365 H 0 0 0 0 0 0 9.8035 -15.7398 -0.9186 H 0 0 0 0 0 0 11.1344 -14.7520 -2.7754 H 0 0 0 0 0 0 10.3866 -12.6377 -3.8547 H 0 0 0 0 0 0 8.3138 -11.5087 -3.0783 H 0 0 0 0 0 0 1.9251 4.5896 -2.6696 H 0 0 0 0 0 0 0.3737 3.8262 -2.3614 H 0 0 0 0 0 0 2.4264 4.5945 -0.1926 H 0 0 0 0 0 0 0.9561 5.4871 -0.5471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 37 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 43 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 44 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 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 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00933050 > -23.5916 > 9.8995e-05 > 1 > 26_R_23_27_51 $$$$ ZINC00933324 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -5.8300 -3.9495 -0.1094 C 0 0 0 0 0 0 -4.7883 -3.1648 0.4550 O 0 0 0 0 0 0 -4.4201 -2.0103 -0.1986 C 0 0 0 0 0 0 -4.9516 -1.5928 -1.4433 C 0 0 0 0 0 0 -4.5240 -0.3853 -2.0276 C 0 0 0 0 0 0 -3.5835 0.4271 -1.3669 C 0 0 0 0 0 0 -3.0558 0.0302 -0.1207 C 0 0 0 0 0 0 -3.4572 -1.2022 0.4368 C 0 0 0 0 0 0 -2.0761 0.9403 0.6071 C 0 0 0 0 0 0 -2.5590 1.4822 1.8958 N 0 0 2 0 0 0 -2.3398 0.6613 3.1001 C 0 0 0 0 0 0 -0.8865 0.2860 3.3300 C 0 0 0 0 0 0 -0.5019 -1.0693 3.4084 C 0 0 0 0 0 0 0.8499 -1.4086 3.6126 C 0 0 0 0 0 0 1.8202 -0.3955 3.7392 C 0 0 0 0 0 0 1.4390 0.9580 3.6612 C 0 0 0 0 0 0 0.0877 1.2980 3.4570 C 0 0 0 0 0 0 -3.8856 2.5973 1.8829 S 0 0 0 0 0 0 -3.9867 3.1765 3.2302 O 0 0 0 0 0 0 -3.7172 3.4636 0.7066 O 0 0 0 0 0 0 -5.3253 1.5534 1.6271 C 0 0 0 0 0 0 -6.0472 1.6403 0.4187 C 0 0 0 0 0 0 -7.1187 0.7559 0.1793 C 0 0 0 0 0 0 -7.4681 -0.1963 1.1577 C 0 0 0 0 0 0 -6.7784 -0.2546 2.3856 C 0 0 0 0 0 0 -5.7060 0.6304 2.6239 C 0 0 0 0 0 0 -8.7941 -1.3528 0.8259 S 0 0 0 0 0 0 -8.9434 -1.5024 -0.6288 O 0 0 0 0 0 0 -8.6128 -2.5233 1.6949 O 0 0 0 0 0 0 -10.1781 -0.5217 1.4096 N 0 0 2 0 0 0 -10.6757 0.6763 0.7323 C 0 0 0 0 0 0 -10.3616 1.9345 1.5652 C 0 0 0 0 0 0 -10.9309 3.1955 0.8962 C 0 0 0 0 0 0 -12.4420 3.0606 0.6451 C 0 0 0 0 0 0 -12.7588 1.8020 -0.1795 C 0 0 0 0 0 0 -12.1880 0.5385 0.4845 C 0 0 0 0 0 0 -5.5358 -4.3635 -1.0746 H 0 0 0 0 0 0 -6.0530 -4.7846 0.5545 H 0 0 0 0 0 0 -6.7483 -3.3744 -0.2309 H 0 0 0 0 0 0 -5.6881 -2.1810 -1.9699 H 0 0 0 0 0 0 -4.9314 -0.0751 -2.9789 H 0 0 0 0 0 0 -3.2827 1.3649 -1.8133 H 0 0 0 0 0 0 -3.0386 -1.5416 1.3700 H 0 0 0 0 0 0 -1.1390 0.4007 0.7439 H 0 0 0 0 0 0 -1.8228 1.7839 -0.0367 H 0 0 0 0 0 0 -2.6557 1.2221 3.9803 H 0 0 0 0 0 0 -2.9706 -0.2243 3.0749 H 0 0 0 0 0 0 -1.2372 -1.8548 3.3100 H 0 0 0 0 0 0 1.1436 -2.4468 3.6717 H 0 0 0 0 0 0 2.8570 -0.6563 3.8958 H 0 0 0 0 0 0 2.1825 1.7362 3.7573 H 0 0 0 0 0 0 -0.2039 2.3373 3.3927 H 0 0 0 0 0 0 -5.7473 2.3531 -0.3359 H 0 0 0 0 0 0 -7.6560 0.7828 -0.7576 H 0 0 0 0 0 0 -7.0617 -0.9905 3.1245 H 0 0 0 0 0 0 -5.1618 0.5933 3.5553 H 0 0 0 0 0 0 -10.2082 -0.4968 2.4264 H 0 0 0 0 0 0 -10.1832 0.7604 -0.2385 H 0 0 0 0 0 0 -10.7880 1.8376 2.5648 H 0 0 0 0 0 0 -9.2858 2.0507 1.6978 H 0 0 0 0 0 0 -10.4170 3.3714 -0.0499 H 0 0 0 0 0 0 -10.7342 4.0686 1.5195 H 0 0 0 0 0 0 -12.8145 3.9467 0.1292 H 0 0 0 0 0 0 -12.9703 3.0163 1.5987 H 0 0 0 0 0 0 -12.3420 1.9059 -1.1823 H 0 0 0 0 0 0 -13.8374 1.6999 -0.3050 H 0 0 0 0 0 0 -12.3841 -0.3294 -0.1474 H 0 0 0 0 0 0 -12.7080 0.3573 1.4263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 42 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 52 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 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 36 67 1 0 0 0 36 68 1 0 0 0 M END > ZINC00933324 > -17.2828 > 9.36231e-05 > 1 > 10_S_18_9_11 > 30_S_27_31_57 $$$$ ZINC00933999 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 10.7025 3.2462 2.1549 C 0 0 0 0 0 0 9.8678 2.0220 1.8407 C 0 0 0 0 0 0 9.9143 0.8974 2.6897 C 0 0 0 0 0 0 9.1360 -0.2393 2.3991 C 0 0 0 0 0 0 8.3050 -0.2582 1.2600 C 0 0 0 0 0 0 8.2584 0.8674 0.4111 C 0 0 0 0 0 0 9.0368 2.0045 0.7018 C 0 0 0 0 0 0 7.4612 -1.4844 0.9600 C 0 0 0 0 0 0 6.5650 -1.8743 2.0631 N 0 0 1 0 0 0 5.6171 -0.8541 2.5575 C 0 0 0 0 0 0 4.3100 -0.7718 1.7840 C 0 0 0 0 0 0 3.1007 -1.1742 2.4114 C 0 0 0 0 0 0 1.8775 -1.1643 1.7026 C 0 0 0 0 0 0 1.9024 -0.7481 0.3631 C 0 0 0 0 0 0 3.0690 -0.3344 -0.2439 C 0 0 0 0 0 0 4.2924 -0.3168 0.4428 C 0 0 0 0 0 0 2.8158 0.0088 -1.5313 O 0 0 0 0 0 0 1.4406 -0.2107 -1.7237 C 0 0 0 0 0 0 0.8793 -0.6817 -0.5245 O 0 0 0 0 0 0 6.1552 -3.5481 2.2483 S 0 0 0 0 0 0 7.3608 -4.3309 1.9412 O 0 0 0 0 0 0 5.4812 -3.6906 3.5474 O 0 0 0 0 0 0 4.9573 -3.8561 0.9432 C 0 0 0 0 0 0 3.6232 -4.1730 1.2759 C 0 0 0 0 0 0 2.6683 -4.3518 0.2530 C 0 0 0 0 0 0 3.0607 -4.2210 -1.0942 C 0 0 0 0 0 0 4.4009 -3.9455 -1.4309 C 0 0 0 0 0 0 5.3551 -3.7680 -0.4074 C 0 0 0 0 0 0 1.8616 -4.4355 -2.4062 S 0 0 0 0 0 0 0.5709 -4.8164 -1.8160 O 0 0 0 0 0 0 1.9657 -3.3046 -3.3375 O 0 0 0 0 0 0 2.4634 -5.8056 -3.2329 N 0 0 1 0 0 0 2.4129 -7.1083 -2.5800 C 0 0 0 0 0 0 2.3307 -8.2204 -3.6029 C 0 0 0 0 0 0 1.0739 -8.6570 -4.0712 C 0 0 0 0 0 0 0.9963 -9.6798 -5.0365 C 0 0 0 0 0 0 2.1747 -10.2643 -5.5400 C 0 0 0 0 0 0 3.4311 -9.8237 -5.0806 C 0 0 0 0 0 0 3.5095 -8.8008 -4.1152 C 0 0 0 0 0 0 10.9800 3.7739 1.2419 H 0 0 0 0 0 0 10.1411 3.9308 2.7910 H 0 0 0 0 0 0 11.6203 2.9687 2.6741 H 0 0 0 0 0 0 10.5451 0.9008 3.5671 H 0 0 0 0 0 0 9.1714 -1.0989 3.0540 H 0 0 0 0 0 0 7.6258 0.8684 -0.4645 H 0 0 0 0 0 0 8.9928 2.8632 0.0471 H 0 0 0 0 0 0 8.1589 -2.2976 0.7575 H 0 0 0 0 0 0 6.8915 -1.3478 0.0434 H 0 0 0 0 0 0 6.0822 0.1318 2.5623 H 0 0 0 0 0 0 5.4044 -1.0695 3.6057 H 0 0 0 0 0 0 3.1116 -1.5166 3.4368 H 0 0 0 0 0 0 0.9553 -1.4816 2.1665 H 0 0 0 0 0 0 5.1848 0.0272 -0.0545 H 0 0 0 0 0 0 1.2897 -0.9456 -2.5151 H 0 0 0 0 0 0 0.9576 0.7241 -2.0100 H 0 0 0 0 0 0 3.3321 -4.2461 2.3138 H 0 0 0 0 0 0 1.6377 -4.5680 0.4953 H 0 0 0 0 0 0 4.6794 -3.8655 -2.4720 H 0 0 0 0 0 0 6.3857 -3.5594 -0.6506 H 0 0 0 0 0 0 2.1051 -5.8401 -4.1857 H 0 0 0 0 0 0 3.2907 -7.2335 -1.9449 H 0 0 0 0 0 0 1.5411 -7.1658 -1.9259 H 0 0 0 0 0 0 0.1661 -8.2083 -3.6924 H 0 0 0 0 0 0 0.0326 -10.0149 -5.3922 H 0 0 0 0 0 0 2.1148 -11.0485 -6.2810 H 0 0 0 0 0 0 4.3349 -10.2691 -5.4709 H 0 0 0 0 0 0 4.4764 -8.4617 -3.7721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 52 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 53 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 18 55 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 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC00933999 > -17.5324 > 0.00011229 > 1 > 9_S_20_10_8 > 32_R_29_33_60 $$$$ ZINC00934003 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 7.5414 2.2171 1.1344 C 0 0 0 0 0 0 6.4624 3.2921 0.9389 C 0 0 0 0 0 0 5.3517 2.8145 -0.0070 C 0 0 0 0 0 0 5.8961 3.7611 2.2721 C 0 0 0 0 0 0 6.0705 5.0995 2.6820 C 0 0 0 0 0 0 5.5439 5.5415 3.9107 C 0 0 0 0 0 0 4.8309 4.6519 4.7408 C 0 0 0 0 0 0 4.6764 3.3081 4.3425 C 0 0 0 0 0 0 5.1996 2.8662 3.1124 C 0 0 0 0 0 0 4.2165 5.1341 6.0454 C 0 0 0 0 0 0 2.9380 5.8443 5.8603 N 0 0 1 0 0 0 2.9740 7.2177 5.3184 C 0 0 0 0 0 0 3.8310 8.1698 6.1827 C 0 0 1 0 0 0 4.8899 7.9722 6.0162 H 0 0 0 0 0 0 3.5265 9.6474 5.9412 C 0 0 0 0 0 0 2.4008 9.9640 6.9198 C 0 0 0 0 0 0 2.3469 8.7489 7.8501 C 0 0 0 0 0 0 3.5342 8.0231 7.5639 O 0 0 0 0 0 0 1.4618 4.9417 5.8270 S 0 0 0 0 0 0 0.3478 5.9007 5.8589 O 0 0 0 0 0 0 1.5682 3.8860 6.8448 O 0 0 0 0 0 0 1.4674 4.1617 4.2092 C 0 0 0 0 0 0 1.3341 2.7599 4.1163 C 0 0 0 0 0 0 1.3817 2.1347 2.8530 C 0 0 0 0 0 0 1.5633 2.9168 1.6954 C 0 0 0 0 0 0 1.6834 4.3188 1.7830 C 0 0 0 0 0 0 1.6298 4.9440 3.0466 C 0 0 0 0 0 0 1.6134 2.1072 0.0996 S 0 0 0 0 0 0 2.3852 0.8635 0.2181 O 0 0 0 0 0 0 1.9336 3.1059 -0.9303 O 0 0 0 0 0 0 -0.0175 1.6502 -0.1293 N 0 0 1 0 0 0 -1.0217 2.6807 -0.3636 C 0 0 0 0 0 0 -2.1748 2.1349 -1.1774 C 0 0 0 0 0 0 -2.1274 2.1790 -2.5864 C 0 0 0 0 0 0 -3.1921 1.6554 -3.3456 C 0 0 0 0 0 0 -4.3035 1.0814 -2.6982 C 0 0 0 0 0 0 -4.3487 1.0278 -1.2915 C 0 0 0 0 0 0 -3.2844 1.5513 -0.5317 C 0 0 0 0 0 0 7.1354 1.3177 1.5978 H 0 0 0 0 0 0 7.9829 1.9259 0.1810 H 0 0 0 0 0 0 8.3463 2.5842 1.7719 H 0 0 0 0 0 0 6.9431 4.1474 0.4618 H 0 0 0 0 0 0 4.6084 3.5961 -0.1663 H 0 0 0 0 0 0 5.7537 2.5421 -0.9829 H 0 0 0 0 0 0 4.8353 1.9400 0.3881 H 0 0 0 0 0 0 6.6101 5.7948 2.0553 H 0 0 0 0 0 0 5.6876 6.5687 4.2099 H 0 0 0 0 0 0 4.1427 2.6124 4.9741 H 0 0 0 0 0 0 5.0632 1.8364 2.8147 H 0 0 0 0 0 0 4.9296 5.7650 6.5745 H 0 0 0 0 0 0 4.0597 4.2821 6.7082 H 0 0 0 0 0 0 3.3405 7.2040 4.2931 H 0 0 0 0 0 0 1.9586 7.6079 5.2626 H 0 0 0 0 0 0 4.4040 10.2426 6.1969 H 0 0 0 0 0 0 3.2683 9.8674 4.9049 H 0 0 0 0 0 0 2.6158 10.8782 7.4741 H 0 0 0 0 0 0 1.4459 10.0984 6.4106 H 0 0 0 0 0 0 2.3013 9.0275 8.9032 H 0 0 0 0 0 0 1.4780 8.1265 7.6289 H 0 0 0 0 0 0 1.2088 2.1716 5.0140 H 0 0 0 0 0 0 1.2889 1.0620 2.7604 H 0 0 0 0 0 0 1.8210 4.9038 0.8852 H 0 0 0 0 0 0 1.7188 6.0153 3.1298 H 0 0 0 0 0 0 -0.0906 0.8805 -0.7923 H 0 0 0 0 0 0 -1.3755 3.0698 0.5919 H 0 0 0 0 0 0 -0.5776 3.5207 -0.9004 H 0 0 0 0 0 0 -1.2742 2.6129 -3.0890 H 0 0 0 0 0 0 -3.1554 1.6919 -4.4249 H 0 0 0 0 0 0 -5.1196 0.6787 -3.2808 H 0 0 0 0 0 0 -5.1991 0.5823 -0.7954 H 0 0 0 0 0 0 -3.3209 1.5000 0.5472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 12 53 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 54 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 56 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 58 1 0 0 0 17 59 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 60 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 62 1 0 0 0 27 63 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 32 66 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 38 71 1 0 0 0 M END > ZINC00934003 > 13_R_18_12_15_14 > -19.6328 > 6.58837e-05 > 1 > 11_S_19_12_10 > 13_R_18_12_15_14 > 31_R_28_32_64 $$$$ ZINC00934006 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 0.8030 -5.7009 -5.0141 C 0 0 0 0 0 0 0.1454 -4.4581 -5.0956 C 0 0 0 0 0 0 0.5036 -3.4126 -4.2222 C 0 0 0 0 0 0 1.5247 -3.6062 -3.2689 C 0 0 0 0 0 0 2.1755 -4.8546 -3.1830 C 0 0 0 0 0 0 1.8167 -5.8996 -4.0567 C 0 0 0 0 0 0 1.8970 -2.4898 -2.3176 C 0 0 0 0 0 0 1.0674 -2.5306 -1.1191 N 0 0 2 0 0 0 1.6698 -1.8659 0.3364 S 0 0 0 0 0 0 3.0602 -2.3185 0.4821 O 0 0 0 0 0 0 0.6671 -2.1409 1.3731 O 0 0 0 0 0 0 1.6689 -0.1090 -0.0075 C 0 0 0 0 0 0 0.4620 0.5112 -0.3880 C 0 0 0 0 0 0 0.4463 1.8932 -0.6677 C 0 0 0 0 0 0 1.6390 2.6391 -0.5626 C 0 0 0 0 0 0 2.8494 2.0157 -0.1952 C 0 0 0 0 0 0 2.8649 0.6327 0.0844 C 0 0 0 0 0 0 1.6103 4.4019 -0.8820 S 0 0 0 0 0 0 2.9201 4.7952 -1.4206 O 0 0 0 0 0 0 0.3731 4.7195 -1.6096 O 0 0 0 0 0 0 1.4682 5.0796 0.7065 N 0 0 1 0 0 0 0.1873 4.9048 1.4271 C 0 0 0 0 0 0 0.2230 3.7640 2.4677 C 0 0 0 0 0 0 -1.1545 3.4132 3.0017 C 0 0 0 0 0 0 -1.7444 2.2344 2.7221 C 0 0 0 0 0 0 -3.0972 1.8077 3.2632 C 0 0 0 0 0 0 -3.5559 2.6812 4.4425 C 0 0 0 0 0 0 -3.3034 4.1670 4.1594 C 0 0 0 0 0 0 -1.8102 4.4470 3.9110 C 0 0 0 0 0 0 2.6884 5.1740 1.5336 C 0 0 0 0 0 0 2.6504 6.2876 2.5693 C 0 0 0 0 0 0 2.2577 7.5896 2.1900 C 0 0 0 0 0 0 2.2246 8.6274 3.1418 C 0 0 0 0 0 0 2.5900 8.3689 4.4771 C 0 0 0 0 0 0 2.9901 7.0731 4.8579 C 0 0 0 0 0 0 3.0234 6.0348 3.9075 C 0 0 0 0 0 0 3.4097 4.7936 4.2880 F 0 0 0 0 0 0 0.5275 -6.5031 -5.6837 H 0 0 0 0 0 0 -0.6358 -4.3079 -5.8270 H 0 0 0 0 0 0 -0.0097 -2.4637 -4.2843 H 0 0 0 0 0 0 2.9506 -5.0154 -2.4467 H 0 0 0 0 0 0 2.3180 -6.8546 -3.9914 H 0 0 0 0 0 0 1.7903 -1.5196 -2.8042 H 0 0 0 0 0 0 2.9494 -2.5921 -2.0470 H 0 0 0 0 0 0 0.6678 -3.4539 -0.9591 H 0 0 0 0 0 0 -0.4403 -0.0801 -0.4568 H 0 0 0 0 0 0 -0.4719 2.3870 -0.9532 H 0 0 0 0 0 0 3.7545 2.6026 -0.1295 H 0 0 0 0 0 0 3.7829 0.1392 0.3709 H 0 0 0 0 0 0 -0.0683 5.8463 1.9131 H 0 0 0 0 0 0 -0.6110 4.7242 0.7059 H 0 0 0 0 0 0 0.6671 2.8691 2.0345 H 0 0 0 0 0 0 0.8517 4.0331 3.3169 H 0 0 0 0 0 0 -1.2532 1.5241 2.0725 H 0 0 0 0 0 0 -3.8201 1.8613 2.4485 H 0 0 0 0 0 0 -3.0471 0.7634 3.5738 H 0 0 0 0 0 0 -4.6126 2.5060 4.6484 H 0 0 0 0 0 0 -3.0148 2.3909 5.3444 H 0 0 0 0 0 0 -3.8802 4.4667 3.2831 H 0 0 0 0 0 0 -3.6641 4.7781 4.9876 H 0 0 0 0 0 0 -1.2703 4.4485 4.8587 H 0 0 0 0 0 0 -1.7021 5.4462 3.4900 H 0 0 0 0 0 0 2.8946 4.2091 1.9968 H 0 0 0 0 0 0 3.5455 5.3828 0.8930 H 0 0 0 0 0 0 1.9770 7.7883 1.1649 H 0 0 0 0 0 0 1.9198 9.6214 2.8458 H 0 0 0 0 0 0 2.5659 9.1639 5.2084 H 0 0 0 0 0 0 3.2738 6.8708 5.8801 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 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 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 49 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 30 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 M END > ZINC00934006 > -13.7661 > 9.86212e-05 > 1 > 8_R_9_7_45 > 21_S_18_30_22 $$$$ ZINC00934007 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 2.8333 4.1902 -0.9073 C 0 0 0 0 0 0 1.5171 4.0794 -0.3869 O 0 0 0 0 0 0 0.7071 3.0777 -0.8749 C 0 0 0 0 0 0 1.1024 2.1407 -1.8620 C 0 0 0 0 0 0 0.2058 1.1465 -2.3000 C 0 0 0 0 0 0 -1.0922 1.0757 -1.7610 C 0 0 0 0 0 0 -1.4964 2.0023 -0.7793 C 0 0 0 0 0 0 -0.5953 2.9956 -0.3438 C 0 0 0 0 0 0 -2.8909 1.9351 -0.1826 C 0 0 0 0 0 0 -2.8869 1.7902 1.2829 N 0 0 2 0 0 0 -2.2735 0.5607 1.8274 C 0 0 0 0 0 0 -3.2200 -0.6241 1.9705 C 0 0 0 0 0 0 -3.7727 -0.9189 3.2359 C 0 0 0 0 0 0 -4.6799 -1.9858 3.3878 C 0 0 0 0 0 0 -5.0348 -2.7708 2.2748 C 0 0 0 0 0 0 -4.4641 -2.5007 1.0164 C 0 0 0 0 0 0 -3.5533 -1.4377 0.8638 C 0 0 0 0 0 0 -3.0100 -1.2024 -0.3530 F 0 0 0 0 0 0 -4.0395 2.6659 2.2360 S 0 0 0 0 0 0 -3.5747 2.6137 3.6302 O 0 0 0 0 0 0 -4.2753 3.9561 1.5733 O 0 0 0 0 0 0 -5.5516 1.7015 2.1111 C 0 0 0 0 0 0 -6.0818 1.3703 0.8461 C 0 0 0 0 0 0 -7.2143 0.5341 0.7581 C 0 0 0 0 0 0 -7.8104 0.0444 1.9376 C 0 0 0 0 0 0 -7.3144 0.4143 3.2033 C 0 0 0 0 0 0 -6.1809 1.2485 3.2903 C 0 0 0 0 0 0 -9.2237 -1.0493 1.8391 S 0 0 0 0 0 0 -9.7720 -0.9882 0.4770 O 0 0 0 0 0 0 -8.8670 -2.3331 2.4564 O 0 0 0 0 0 0 -10.3567 -0.2997 2.8780 N 0 0 1 0 0 0 -10.9669 0.9616 2.4740 C 0 0 0 0 0 0 -12.3133 1.1463 3.1395 C 0 0 0 0 0 0 -13.4859 0.6914 2.5010 C 0 0 0 0 0 0 -14.7374 0.8473 3.1284 C 0 0 0 0 0 0 -14.8190 1.4528 4.3974 C 0 0 0 0 0 0 -13.6485 1.8996 5.0408 C 0 0 0 0 0 0 -12.3966 1.7440 4.4141 C 0 0 0 0 0 0 3.4176 3.2909 -0.7082 H 0 0 0 0 0 0 2.8224 4.3855 -1.9804 H 0 0 0 0 0 0 3.3409 5.0259 -0.4257 H 0 0 0 0 0 0 2.0888 2.1623 -2.2985 H 0 0 0 0 0 0 0.5162 0.4348 -3.0511 H 0 0 0 0 0 0 -1.7702 0.3052 -2.0999 H 0 0 0 0 0 0 -0.9056 3.7034 0.4123 H 0 0 0 0 0 0 -3.3977 2.8594 -0.4611 H 0 0 0 0 0 0 -3.4652 1.1292 -0.6356 H 0 0 0 0 0 0 -1.4266 0.2570 1.2113 H 0 0 0 0 0 0 -1.8440 0.7961 2.8021 H 0 0 0 0 0 0 -3.5167 -0.3107 4.0926 H 0 0 0 0 0 0 -5.1112 -2.1976 4.3562 H 0 0 0 0 0 0 -5.7397 -3.5828 2.3873 H 0 0 0 0 0 0 -4.7234 -3.1101 0.1632 H 0 0 0 0 0 0 -5.6152 1.7469 -0.0500 H 0 0 0 0 0 0 -7.6188 0.2533 -0.2040 H 0 0 0 0 0 0 -7.7924 0.0334 4.0944 H 0 0 0 0 0 0 -5.7706 1.5147 4.2538 H 0 0 0 0 0 0 -11.0463 -0.9720 3.2098 H 0 0 0 0 0 0 -10.2997 1.7878 2.7228 H 0 0 0 0 0 0 -11.1015 0.9813 1.3911 H 0 0 0 0 0 0 -13.4297 0.2207 1.5294 H 0 0 0 0 0 0 -15.6352 0.5006 2.6369 H 0 0 0 0 0 0 -15.7792 1.5717 4.8786 H 0 0 0 0 0 0 -13.7112 2.3597 6.0166 H 0 0 0 0 0 0 -11.5011 2.0818 4.9157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 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 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC00934007 > -20.4322 > 7.08282e-05 > 1 > 10_R_19_11_9 > 31_R_28_32_58 $$$$ ZINC00934021 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 0.5959 2.0320 -4.5933 C 0 0 0 0 0 0 0.8023 0.6290 -4.5050 O 0 0 0 0 0 0 0.0081 -0.1012 -3.6451 C 0 0 0 0 0 0 -1.1235 0.4470 -2.9916 C 0 0 0 0 0 0 -1.8785 -0.3288 -2.0953 C 0 0 0 0 0 0 -1.4897 -1.6478 -1.8086 C 0 0 0 0 0 0 -0.3557 -2.2071 -2.4315 C 0 0 0 0 0 0 0.3617 -1.4543 -3.3927 C 0 0 0 0 0 0 1.4203 -2.0579 -4.0300 O 0 0 0 0 0 0 1.4131 -1.9923 -5.4499 C 0 0 0 0 0 0 0.0657 -3.6217 -2.0476 C 0 0 0 0 0 0 1.2220 -3.7103 -1.1271 N 0 0 1 0 0 0 2.5621 -3.8092 -1.7362 C 0 0 0 0 0 0 2.6948 -4.9870 -2.6492 C 0 0 0 0 0 0 3.2145 -5.1462 -3.9038 C 0 0 0 0 0 0 3.0405 -6.5175 -4.2404 C 0 0 0 0 0 0 2.4287 -7.0943 -3.1639 C 0 0 0 0 0 0 2.2110 -6.1743 -2.1858 O 0 0 0 0 0 0 1.0702 -3.0938 0.4857 S 0 0 0 0 0 0 2.2684 -3.4972 1.2354 O 0 0 0 0 0 0 -0.2704 -3.4636 0.9646 O 0 0 0 0 0 0 1.1235 -1.3052 0.2959 C 0 0 0 0 0 0 0.0641 -0.5267 0.8089 C 0 0 0 0 0 0 0.0320 0.8616 0.5638 C 0 0 0 0 0 0 1.0600 1.4580 -0.1923 C 0 0 0 0 0 0 2.1504 0.6951 -0.6556 C 0 0 0 0 0 0 2.1857 -0.6918 -0.4020 C 0 0 0 0 0 0 0.9642 3.2061 -0.5620 S 0 0 0 0 0 0 2.2419 3.6385 -1.1453 O 0 0 0 0 0 0 -0.3076 3.4735 -1.2467 O 0 0 0 0 0 0 0.8473 3.9127 0.9904 N 0 0 1 0 0 0 2.0035 3.8733 1.8779 C 0 0 0 0 0 0 1.9788 5.0360 2.8461 C 0 0 0 0 0 0 2.6038 6.2534 2.5045 C 0 0 0 0 0 0 2.5656 7.3418 3.3977 C 0 0 0 0 0 0 1.8978 7.2177 4.6316 C 0 0 0 0 0 0 1.2651 6.0060 4.9709 C 0 0 0 0 0 0 1.3029 4.9171 4.0782 C 0 0 0 0 0 0 -0.3776 2.2670 -5.0251 H 0 0 0 0 0 0 0.6860 2.5125 -3.6187 H 0 0 0 0 0 0 1.3558 2.4662 -5.2427 H 0 0 0 0 0 0 -1.4348 1.4675 -3.1569 H 0 0 0 0 0 0 -2.7411 0.1003 -1.6059 H 0 0 0 0 0 0 -2.0526 -2.2245 -1.0875 H 0 0 0 0 0 0 1.8691 -2.8964 -5.8527 H 0 0 0 0 0 0 0.4042 -1.9208 -5.8603 H 0 0 0 0 0 0 1.9995 -1.1448 -5.8045 H 0 0 0 0 0 0 0.2546 -4.1863 -2.9605 H 0 0 0 0 0 0 -0.7764 -4.1296 -1.5758 H 0 0 0 0 0 0 2.8048 -2.8927 -2.2669 H 0 0 0 0 0 0 3.3122 -3.9086 -0.9524 H 0 0 0 0 0 0 3.6610 -4.3674 -4.5047 H 0 0 0 0 0 0 3.3269 -7.0198 -5.1530 H 0 0 0 0 0 0 2.0937 -8.0960 -2.9352 H 0 0 0 0 0 0 -0.7403 -1.0053 1.3486 H 0 0 0 0 0 0 -0.7901 1.4682 0.9155 H 0 0 0 0 0 0 2.9374 1.1703 -1.2235 H 0 0 0 0 0 0 3.0098 -1.2853 -0.7617 H 0 0 0 0 0 0 0.4357 4.8428 0.9370 H 0 0 0 0 0 0 2.0191 2.9252 2.4167 H 0 0 0 0 0 0 2.9248 3.9183 1.2944 H 0 0 0 0 0 0 3.1132 6.3567 1.5566 H 0 0 0 0 0 0 3.0473 8.2730 3.1358 H 0 0 0 0 0 0 1.8682 8.0531 5.3163 H 0 0 0 0 0 0 0.7487 5.9129 5.9155 H 0 0 0 0 0 0 0.8092 3.9923 4.3405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 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 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 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 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC00934021 > -22.9127 > 8.42242e-05 > 1 > 12_S_19_13_11 > 31_R_28_32_59 $$$$ ZINC00934023 3D Structure written by MMmdl. 75 78 0 0 1 0 999 V2000 6.3949 -10.2754 1.3305 C 0 0 0 0 0 0 7.5521 -9.6864 0.5051 C 0 0 1 0 0 0 8.4838 -9.9112 1.0233 H 0 0 0 0 0 0 7.6187 -10.3795 -0.8717 C 0 0 0 0 0 0 8.7337 -9.8050 -1.7595 C 0 0 0 0 0 0 8.5721 -8.2885 -1.9372 C 0 0 0 0 0 0 8.5481 -7.5846 -0.5741 C 0 0 0 0 0 0 7.4258 -8.1506 0.3275 C 0 0 2 0 0 0 6.4932 -7.9879 -0.2139 H 0 0 0 0 0 0 7.3154 -7.4450 1.6344 N 0 0 1 0 0 0 8.5502 -7.0027 2.3213 C 0 0 0 0 0 0 9.4337 -8.1382 2.8045 C 0 0 0 0 0 0 10.7728 -8.2410 2.3840 C 0 0 0 0 0 0 11.5719 -9.3077 2.8340 C 0 0 0 0 0 0 11.0428 -10.2868 3.7123 C 0 0 0 0 0 0 9.6991 -10.1822 4.1414 C 0 0 0 0 0 0 8.9070 -9.0982 3.6898 C 0 0 0 0 0 0 9.2316 -11.1632 4.9914 O 0 0 0 0 0 0 7.8598 -11.1408 5.3562 C 0 0 0 0 0 0 11.7697 -11.3603 4.1847 O 0 0 0 0 0 0 13.1210 -11.4975 3.7741 C 0 0 0 0 0 0 5.8571 -6.5665 1.9600 S 0 0 0 0 0 0 5.8691 -6.1831 3.3792 O 0 0 0 0 0 0 4.7320 -7.3300 1.4007 O 0 0 0 0 0 0 6.0822 -5.0884 0.9728 C 0 0 0 0 0 0 5.6328 -5.0681 -0.3638 C 0 0 0 0 0 0 5.8272 -3.9113 -1.1470 C 0 0 0 0 0 0 6.4678 -2.7886 -0.5850 C 0 0 0 0 0 0 6.9071 -2.8036 0.7550 C 0 0 0 0 0 0 6.7138 -3.9612 1.5381 C 0 0 0 0 0 0 6.6941 -1.3226 -1.5879 S 0 0 0 0 0 0 7.4577 -1.6879 -2.7876 O 0 0 0 0 0 0 7.1250 -0.2186 -0.7190 O 0 0 0 0 0 0 5.1021 -0.9731 -2.1047 N 0 0 1 0 0 0 4.1289 -0.4861 -1.1341 C 0 0 0 0 0 0 3.0515 0.3302 -1.8146 C 0 0 0 0 0 0 1.9031 -0.3045 -2.3316 C 0 0 0 0 0 0 0.9089 0.4537 -2.9805 C 0 0 0 0 0 0 1.0634 1.8468 -3.1191 C 0 0 0 0 0 0 2.2137 2.4815 -2.6116 C 0 0 0 0 0 0 3.2082 1.7241 -1.9626 C 0 0 0 0 0 0 5.4315 -10.0824 0.8577 H 0 0 0 0 0 0 6.5023 -11.3538 1.4466 H 0 0 0 0 0 0 6.3559 -9.8464 2.3311 H 0 0 0 0 0 0 6.6607 -10.2742 -1.3830 H 0 0 0 0 0 0 7.7769 -11.4506 -0.7391 H 0 0 0 0 0 0 8.7239 -10.2975 -2.7327 H 0 0 0 0 0 0 9.7054 -10.0235 -1.3138 H 0 0 0 0 0 0 7.6509 -8.0755 -2.4814 H 0 0 0 0 0 0 9.3881 -7.8961 -2.5451 H 0 0 0 0 0 0 8.4132 -6.5126 -0.7211 H 0 0 0 0 0 0 9.5236 -7.7216 -0.1098 H 0 0 0 0 0 0 9.1048 -6.3053 1.6942 H 0 0 0 0 0 0 8.2883 -6.4310 3.2116 H 0 0 0 0 0 0 11.1941 -7.5082 1.7117 H 0 0 0 0 0 0 12.5921 -9.3549 2.4874 H 0 0 0 0 0 0 7.8785 -8.9846 3.9970 H 0 0 0 0 0 0 7.6422 -12.0024 5.9872 H 0 0 0 0 0 0 7.6136 -10.2445 5.9270 H 0 0 0 0 0 0 7.2124 -11.2023 4.4802 H 0 0 0 0 0 0 13.7229 -10.6451 4.0918 H 0 0 0 0 0 0 13.5461 -12.3898 4.2336 H 0 0 0 0 0 0 13.1991 -11.6153 2.6925 H 0 0 0 0 0 0 5.1446 -5.9390 -0.7778 H 0 0 0 0 0 0 5.4936 -3.8734 -2.1745 H 0 0 0 0 0 0 7.3889 -1.9306 1.1724 H 0 0 0 0 0 0 7.0427 -3.9916 2.5672 H 0 0 0 0 0 0 5.1103 -0.4134 -2.9558 H 0 0 0 0 0 0 4.6253 0.1362 -0.3874 H 0 0 0 0 0 0 3.6908 -1.3297 -0.5994 H 0 0 0 0 0 0 1.7827 -1.3740 -2.2349 H 0 0 0 0 0 0 0.0285 -0.0334 -3.3743 H 0 0 0 0 0 0 0.3010 2.4281 -3.6175 H 0 0 0 0 0 0 2.3339 3.5498 -2.7220 H 0 0 0 0 0 0 4.0913 2.2167 -1.5803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 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 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 6 50 1 0 0 0 7 8 1 0 0 0 7 51 1 0 0 0 7 52 1 0 0 0 8 9 1 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 53 1 0 0 0 11 54 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 56 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 57 1 0 0 0 18 19 1 0 0 0 19 58 1 0 0 0 19 59 1 0 0 0 19 60 1 0 0 0 20 21 1 0 0 0 21 61 1 0 0 0 21 62 1 0 0 0 21 63 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 64 1 0 0 0 27 28 1 0 0 0 27 65 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 66 1 0 0 0 30 67 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 35 1 0 0 0 34 68 1 0 0 0 35 36 1 0 0 0 35 69 1 0 0 0 35 70 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 71 1 0 0 0 38 39 1 0 0 0 38 72 1 0 0 0 39 40 2 0 0 0 39 73 1 0 0 0 40 41 1 0 0 0 40 74 1 0 0 0 41 75 1 0 0 0 M END > ZINC00934023 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > -11.8651 > 8.54726e-05 > 1 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 10_R_22_8_11 > 34_R_31_35_68 $$$$ ZINC00937492 3D Structure written by MMmdl. 70 72 0 0 1 0 999 V2000 -2.2293 10.6790 0.5619 C 0 0 0 0 0 0 -2.2906 9.5899 -0.5271 C 0 0 0 0 0 0 -1.9111 10.2488 -1.8711 C 0 0 0 0 0 0 -3.7369 9.0715 -0.6519 C 0 0 0 0 0 0 -1.3579 8.4261 -0.1439 C 0 0 0 0 0 0 -1.5847 7.7245 1.0659 C 0 0 0 0 0 0 -0.7522 6.6554 1.4510 C 0 0 0 0 0 0 0.3221 6.2793 0.6269 C 0 0 0 0 0 0 0.5655 6.9578 -0.5803 C 0 0 0 0 0 0 -0.2697 8.0269 -0.9622 C 0 0 0 0 0 0 1.3534 4.8969 1.1076 S 0 0 0 0 0 0 1.8961 5.1486 2.4488 O 0 0 0 0 0 0 2.2375 4.5428 -0.0125 O 0 0 0 0 0 0 0.2227 3.6237 1.2721 N 0 0 1 0 0 0 -0.4332 3.1199 0.0704 C 0 0 0 0 0 0 -0.2271 1.6271 -0.0686 C 0 0 0 0 0 0 -1.2754 0.7283 0.2128 C 0 0 0 0 0 0 -1.0654 -0.6595 0.0920 C 0 0 0 0 0 0 0.1953 -1.1637 -0.2957 C 0 0 0 0 0 0 1.2405 -0.2556 -0.5867 C 0 0 0 0 0 0 1.0312 1.1321 -0.4661 C 0 0 0 0 0 0 0.3939 -2.6459 -0.4305 C 0 0 0 0 0 0 -0.5303 -3.3896 -0.7505 O 0 0 0 0 0 0 1.6131 -3.0940 -0.1123 N 0 0 0 0 0 0 1.9925 -4.5002 -0.1395 C 0 0 0 0 0 0 3.4786 -4.6773 0.2021 C 0 0 0 0 0 0 3.8969 -6.1349 0.1803 C 0 0 0 0 0 0 3.8652 -6.8983 1.3621 C 0 0 0 0 0 0 4.2506 -8.2506 1.3386 C 0 0 0 0 0 0 4.6727 -8.8606 0.1308 C 0 0 0 0 0 0 4.7032 -8.0974 -1.0596 C 0 0 0 0 0 0 4.3136 -6.7346 -1.0250 C 0 0 0 0 0 0 5.1202 -8.7426 -2.2059 O 0 0 0 0 0 0 5.1305 -8.0189 -3.4266 C 0 0 0 0 0 0 5.0635 -10.1808 0.0389 O 0 0 0 0 0 0 5.0332 -10.9798 1.2113 C 0 0 0 0 0 0 -1.2121 11.0524 0.6869 H 0 0 0 0 0 0 -2.8617 11.5310 0.3102 H 0 0 0 0 0 0 -2.5621 10.3116 1.5325 H 0 0 0 0 0 0 -1.9624 9.5391 -2.6978 H 0 0 0 0 0 0 -2.5884 11.0680 -2.1154 H 0 0 0 0 0 0 -0.9046 10.6683 -1.8450 H 0 0 0 0 0 0 -4.1106 8.6611 0.2860 H 0 0 0 0 0 0 -4.4217 9.8677 -0.9458 H 0 0 0 0 0 0 -3.8087 8.2845 -1.4037 H 0 0 0 0 0 0 -2.4031 8.0025 1.7133 H 0 0 0 0 0 0 -0.9258 6.1198 2.3732 H 0 0 0 0 0 0 1.3922 6.6561 -1.2071 H 0 0 0 0 0 0 -0.0489 8.5250 -1.8935 H 0 0 0 0 0 0 0.6653 2.8624 1.7833 H 0 0 0 0 0 0 -0.0431 3.6187 -0.8188 H 0 0 0 0 0 0 -1.4965 3.3574 0.1180 H 0 0 0 0 0 0 -2.2441 1.0956 0.5205 H 0 0 0 0 0 0 -1.8756 -1.3452 0.3001 H 0 0 0 0 0 0 2.2061 -0.6110 -0.9158 H 0 0 0 0 0 0 1.8369 1.8205 -0.6849 H 0 0 0 0 0 0 2.2880 -2.4128 0.1950 H 0 0 0 0 0 0 1.3736 -5.0528 0.5700 H 0 0 0 0 0 0 1.7821 -4.9127 -1.1283 H 0 0 0 0 0 0 4.0976 -4.1231 -0.5050 H 0 0 0 0 0 0 3.6915 -4.2623 1.1884 H 0 0 0 0 0 0 3.5441 -6.4531 2.2929 H 0 0 0 0 0 0 4.2128 -8.8015 2.2651 H 0 0 0 0 0 0 4.3259 -6.1296 -1.9180 H 0 0 0 0 0 0 5.4672 -8.6751 -4.2291 H 0 0 0 0 0 0 4.1329 -7.6639 -3.6884 H 0 0 0 0 0 0 5.8179 -7.1732 -3.3827 H 0 0 0 0 0 0 5.7052 -10.5900 1.9769 H 0 0 0 0 0 0 4.0234 -11.0542 1.6172 H 0 0 0 0 0 0 5.3642 -11.9888 0.9659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 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 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 30 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 36 68 1 0 0 0 36 69 1 0 0 0 36 70 1 0 0 0 M END > ZINC00937492 > -13.1283 > 7.9553e-05 > 1 > 14_R_11_15_50 $$$$ ZINC00938628 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 7.1042 -6.4738 -0.3032 C 0 0 0 0 0 0 6.5214 -5.0597 -0.3003 C 0 0 0 0 0 0 7.5033 -4.1747 0.2212 O 0 0 0 0 0 0 7.1955 -2.8303 0.3160 C 0 0 0 0 0 0 5.9533 -2.2730 -0.0716 C 0 0 0 0 0 0 5.7134 -0.8848 0.0586 C 0 0 0 0 0 0 6.7155 -0.0399 0.5786 C 0 0 0 0 0 0 7.9573 -0.5971 0.9668 C 0 0 0 0 0 0 8.1990 -1.9851 0.8343 C 0 0 0 0 0 0 9.4116 -2.6315 1.1980 N 0 0 0 0 0 0 10.5671 -2.1322 1.6614 C 0 0 0 0 0 0 10.7853 -0.9385 1.8659 O 0 0 0 0 0 0 11.6622 -3.1646 1.9374 C 0 0 0 0 0 0 12.8767 -2.5134 2.4318 N 0 0 0 0 0 0 13.9063 -2.1525 1.6314 C 0 0 0 0 0 0 13.9862 -2.2438 0.4066 O 0 0 0 0 0 0 14.9774 -1.6539 2.5290 C 0 0 0 0 0 0 16.2475 -1.1339 2.2301 C 0 0 0 0 0 0 17.0544 -0.7456 3.3274 C 0 0 0 0 0 0 16.5856 -0.8851 4.6618 C 0 0 0 0 0 0 15.2997 -1.4159 4.9279 C 0 0 0 0 0 0 14.5247 -1.7884 3.8172 C 0 0 0 0 0 0 13.1631 -2.3736 3.7469 C 0 0 0 0 0 0 12.4729 -2.6939 4.7143 O 0 0 0 0 0 0 6.4066 1.3042 0.6728 O 0 0 0 0 0 0 7.3876 2.1908 1.1925 C 0 0 0 0 0 0 6.8030 3.6041 1.1899 C 0 0 0 0 0 0 4.5007 -0.2401 -0.3033 N 0 0 0 0 0 0 3.3772 -0.7212 -0.8565 C 0 0 0 0 0 0 3.1459 -1.9102 -1.0699 O 0 0 0 0 0 0 2.3263 0.3185 -1.1260 C 0 0 0 0 0 0 0.9599 -0.0182 -1.0040 C 0 0 0 0 0 0 -0.0393 0.9403 -1.2637 C 0 0 0 0 0 0 0.3204 2.2429 -1.6581 C 0 0 0 0 0 0 1.6788 2.5843 -1.7998 C 0 0 0 0 0 0 2.6786 1.6261 -1.5399 C 0 0 0 0 0 0 6.3831 -7.1903 -0.6971 H 0 0 0 0 0 0 8.0001 -6.5262 -0.9221 H 0 0 0 0 0 0 7.3718 -6.7886 0.7055 H 0 0 0 0 0 0 5.6201 -5.0363 0.3147 H 0 0 0 0 0 0 6.2500 -4.7734 -1.3178 H 0 0 0 0 0 0 5.1840 -2.9126 -0.4681 H 0 0 0 0 0 0 8.7233 0.0431 1.3679 H 0 0 0 0 0 0 9.3768 -3.6314 1.0615 H 0 0 0 0 0 0 11.2951 -3.8905 2.6650 H 0 0 0 0 0 0 11.8723 -3.7181 1.0205 H 0 0 0 0 0 0 16.5860 -1.0369 1.2079 H 0 0 0 0 0 0 18.0392 -0.3382 3.1475 H 0 0 0 0 0 0 17.2183 -0.5825 5.4842 H 0 0 0 0 0 0 14.9252 -1.5310 5.9355 H 0 0 0 0 0 0 7.6578 1.9076 2.2113 H 0 0 0 0 0 0 8.2896 2.1661 0.5787 H 0 0 0 0 0 0 6.5363 3.9151 0.1798 H 0 0 0 0 0 0 5.9056 3.6570 1.8067 H 0 0 0 0 0 0 7.5221 4.3231 1.5828 H 0 0 0 0 0 0 4.5018 0.7532 -0.1267 H 0 0 0 0 0 0 0.6777 -1.0194 -0.7079 H 0 0 0 0 0 0 -1.0816 0.6735 -1.1635 H 0 0 0 0 0 0 -0.4463 2.9771 -1.8601 H 0 0 0 0 0 0 1.9533 3.5808 -2.1149 H 0 0 0 0 0 0 3.7144 1.9036 -1.6740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 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 14 1 0 0 0 13 45 1 0 0 0 13 46 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 47 1 0 0 0 19 20 1 0 0 0 19 48 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 1 0 0 0 23 24 2 0 0 0 25 26 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 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC00938628 > -17.9038 > 5.98887e-05 > 1 $$$$ ZINC00944190 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.8807 14.2467 4.1674 C 0 0 0 0 0 0 1.9244 13.7820 3.0916 C 0 0 0 0 0 0 1.0277 14.6654 2.4737 C 0 0 0 0 0 0 0.1899 14.1211 1.4886 C 0 0 0 0 0 0 0.2513 12.8186 1.1758 N 0 0 0 0 0 0 1.1294 12.0684 1.8274 C 0 0 0 0 0 0 1.9698 12.4817 2.7669 N 0 0 0 0 0 0 1.1689 10.6028 1.4621 C 0 0 0 0 0 0 -0.7038 14.9110 0.8732 N 0 0 0 0 0 0 -1.7539 14.6145 -0.4651 S 0 0 0 0 0 0 -0.9064 14.6508 -1.6672 O 0 0 0 0 0 0 -2.8491 15.5811 -0.2913 O 0 0 0 0 0 0 -2.3968 12.9600 -0.2097 C 0 0 0 0 0 0 -3.3380 12.7322 0.8107 C 0 0 0 0 0 0 -3.8313 11.4304 1.0297 C 0 0 0 0 0 0 -3.3800 10.3513 0.2287 C 0 0 0 0 0 0 -2.4489 10.5988 -0.8044 C 0 0 0 0 0 0 -1.9541 11.8997 -1.0228 C 0 0 0 0 0 0 -3.8384 9.0159 0.3816 N 0 0 0 0 0 0 -4.4425 8.4244 1.4261 C 0 0 0 0 0 0 -4.7093 8.9808 2.4891 O 0 0 0 0 0 0 -4.7922 6.9455 1.2438 C 0 0 0 0 0 0 -4.3006 6.4858 -0.0159 O 0 0 0 0 0 0 -4.5220 5.1702 -0.3574 C 0 0 0 0 0 0 -4.0321 4.7428 -1.6059 C 0 0 0 0 0 0 -4.2142 3.4144 -2.0355 C 0 0 0 0 0 0 -4.8910 2.4765 -1.2262 C 0 0 0 0 0 0 -5.3810 2.9075 0.0259 C 0 0 0 0 0 0 -5.2027 4.2357 0.4599 C 0 0 0 0 0 0 -5.0813 1.0843 -1.6763 C 0 0 0 0 0 0 -5.4411 0.7979 -3.0129 C 0 0 0 0 0 0 -5.6240 -0.5302 -3.4454 C 0 0 0 0 0 0 -5.4475 -1.5949 -2.5427 C 0 0 0 0 0 0 -5.0888 -1.3266 -1.2090 C 0 0 0 0 0 0 -4.9083 0.0035 -0.7818 C 0 0 0 0 0 0 3.1978 15.2735 3.9869 H 0 0 0 0 0 0 2.3983 14.1973 5.1432 H 0 0 0 0 0 0 3.7704 13.6167 4.1924 H 0 0 0 0 0 0 0.9953 15.7083 2.7488 H 0 0 0 0 0 0 1.6991 10.4692 0.5200 H 0 0 0 0 0 0 1.6763 10.0207 2.2314 H 0 0 0 0 0 0 0.1572 10.2128 1.3496 H 0 0 0 0 0 0 -0.7030 15.8718 1.1582 H 0 0 0 0 0 0 -3.6726 13.5584 1.4204 H 0 0 0 0 0 0 -4.5584 11.2861 1.8148 H 0 0 0 0 0 0 -2.0957 9.7935 -1.4318 H 0 0 0 0 0 0 -1.2269 12.0921 -1.7980 H 0 0 0 0 0 0 -3.6516 8.3753 -0.3771 H 0 0 0 0 0 0 -5.8764 6.8372 1.2984 H 0 0 0 0 0 0 -4.3442 6.3800 2.0623 H 0 0 0 0 0 0 -3.5084 5.4400 -2.2428 H 0 0 0 0 0 0 -3.8195 3.1127 -2.9946 H 0 0 0 0 0 0 -5.9116 2.2142 0.6620 H 0 0 0 0 0 0 -5.6016 4.5082 1.4249 H 0 0 0 0 0 0 -5.5895 1.6045 -3.7159 H 0 0 0 0 0 0 -5.9019 -0.7309 -4.4699 H 0 0 0 0 0 0 -5.5870 -2.6145 -2.8725 H 0 0 0 0 0 0 -4.9498 -2.1408 -0.5127 H 0 0 0 0 0 0 -4.6239 0.1922 0.2431 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 39 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 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 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 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 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 23 1 0 0 0 22 49 1 0 0 0 22 50 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 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC00944190 > -108.134 > 9.48521e-05 > 1 $$$$ ZINC00958045 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 9.8789 -0.6774 -7.5844 C 0 0 0 0 0 0 8.9417 0.3878 -7.0132 C 0 0 0 0 0 0 8.4338 1.1559 -8.0933 O 0 0 0 0 0 0 7.6042 2.2225 -7.8129 C 0 0 0 0 0 0 7.1413 2.5384 -6.5134 C 0 0 0 0 0 0 6.2877 3.6398 -6.2985 C 0 0 0 0 0 0 5.9177 4.4569 -7.3902 C 0 0 0 0 0 0 6.3690 4.1584 -8.6981 C 0 0 0 0 0 0 7.2007 3.0344 -8.8973 C 0 0 0 0 0 0 7.6443 2.7532 -10.1637 O 0 0 0 0 0 0 6.8890 1.7456 -10.8133 C 0 0 0 0 0 0 7.4487 1.5544 -12.2236 C 0 0 0 0 0 0 6.0359 4.8997 -9.8132 O 0 0 0 0 0 0 5.3380 6.1226 -9.6372 C 0 0 0 0 0 0 5.1884 6.7882 -11.0059 C 0 0 0 0 0 0 5.8207 3.9522 -4.9076 C 0 0 0 0 0 0 6.5435 3.7190 -3.9413 O 0 0 0 0 0 0 4.5546 4.3957 -4.8307 N 0 0 0 0 0 0 3.8167 4.8019 -3.6872 C 0 0 0 0 0 0 2.4075 4.8061 -3.7915 C 0 0 0 0 0 0 1.6126 5.2114 -2.7009 C 0 0 0 0 0 0 2.2274 5.6240 -1.5045 C 0 0 0 0 0 0 3.6303 5.6440 -1.3929 C 0 0 0 0 0 0 4.4251 5.2347 -2.4822 C 0 0 0 0 0 0 1.2048 6.1334 -0.1220 S 0 0 0 0 0 0 0.0224 6.8366 -0.6429 O 0 0 0 0 0 0 2.0344 6.7363 0.9321 O 0 0 0 0 0 0 0.5714 4.6725 0.5433 N 0 0 0 0 0 0 1.1802 3.5256 0.8818 C 0 0 0 0 0 0 0.4861 2.5984 1.6824 C 0 0 0 0 0 0 1.1187 1.3911 2.0282 C 0 0 0 0 0 0 2.4185 1.1506 1.5552 C 0 0 0 0 0 0 3.0295 2.1306 0.7563 C 0 0 0 0 0 0 2.4225 3.2859 0.4227 N 0 0 0 0 0 0 10.2977 -1.2962 -6.7909 H 0 0 0 0 0 0 9.3495 -1.3308 -8.2779 H 0 0 0 0 0 0 10.7066 -0.2169 -8.1243 H 0 0 0 0 0 0 9.4898 1.0237 -6.3161 H 0 0 0 0 0 0 8.1264 -0.0940 -6.4715 H 0 0 0 0 0 0 7.4270 1.9449 -5.6575 H 0 0 0 0 0 0 5.2953 5.3190 -7.2089 H 0 0 0 0 0 0 6.9435 0.8065 -10.2606 H 0 0 0 0 0 0 5.8389 2.0381 -10.8646 H 0 0 0 0 0 0 7.3878 2.4815 -12.7938 H 0 0 0 0 0 0 8.4952 1.2513 -12.1869 H 0 0 0 0 0 0 6.8940 0.7879 -12.7643 H 0 0 0 0 0 0 4.3514 5.9397 -9.2094 H 0 0 0 0 0 0 5.8883 6.7838 -8.9657 H 0 0 0 0 0 0 4.6337 6.1481 -11.6922 H 0 0 0 0 0 0 4.6570 7.7364 -10.9253 H 0 0 0 0 0 0 6.1643 6.9864 -11.4498 H 0 0 0 0 0 0 4.0559 4.3869 -5.7049 H 0 0 0 0 0 0 1.9212 4.4899 -4.7029 H 0 0 0 0 0 0 0.5346 5.2103 -2.7693 H 0 0 0 0 0 0 4.0866 5.9614 -0.4666 H 0 0 0 0 0 0 5.4990 5.2638 -2.3697 H 0 0 0 0 0 0 -0.3549 4.7942 0.9087 H 0 0 0 0 0 0 -0.5131 2.7996 2.0390 H 0 0 0 0 0 0 0.6142 0.6625 2.6457 H 0 0 0 0 0 0 2.9408 0.2368 1.7984 H 0 0 0 0 0 0 4.0277 1.9831 0.3712 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 41 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 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 56 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 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 M END > ZINC00958045 > -45.7954 > 7.82089e-05 > 1 $$$$ ZINC00961021 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 5.1410 12.8716 2.8722 C 0 0 0 0 0 0 3.8988 13.1981 3.7078 C 0 0 0 0 0 0 3.5707 12.0908 4.7238 C 0 0 0 0 0 0 2.3586 12.3969 5.4849 N 0 0 0 0 0 0 0.9978 12.1230 4.9593 C 0 0 2 0 0 0 0.8078 12.7063 4.0580 H 0 0 0 0 0 0 0.1209 12.6513 6.0640 C 0 0 0 0 0 0 -1.2801 12.6441 6.1725 C 0 0 0 0 0 0 -1.8504 13.2082 7.3375 C 0 0 0 0 0 0 -1.0272 13.7553 8.3548 C 0 0 0 0 0 0 0.3813 13.7446 8.2255 C 0 0 0 0 0 0 0.9216 13.1781 7.0585 C 0 0 0 0 0 0 2.3462 13.0285 6.6819 C 0 0 0 0 0 0 3.3037 13.4212 7.3489 O 0 0 0 0 0 0 0.7995 10.6935 4.7464 N 0 0 0 0 0 0 1.0333 9.9498 3.6479 C 0 0 0 0 0 0 1.4151 10.5214 2.4135 C 0 0 0 0 0 0 1.6627 9.7007 1.2973 C 0 0 0 0 0 0 1.5191 8.3042 1.4006 C 0 0 0 0 0 0 1.1158 7.7219 2.6244 C 0 0 0 0 0 0 0.8886 8.5517 3.7428 C 0 0 0 0 0 0 0.9684 6.2365 2.7670 C 0 0 0 0 0 0 1.1978 5.6710 3.8329 O 0 0 0 0 0 0 0.5087 5.5967 1.6864 N 0 0 0 0 0 0 0.2599 4.1619 1.6405 C 0 0 0 0 0 0 -0.1946 3.7250 0.2408 C 0 0 0 0 0 0 -0.4606 2.2337 0.1692 C 0 0 0 0 0 0 -1.7564 1.7340 0.3961 C 0 0 0 0 0 0 -2.0000 0.3503 0.3318 C 0 0 0 0 0 0 -0.9493 -0.5553 0.0406 C 0 0 0 0 0 0 0.3552 -0.0571 -0.1849 C 0 0 0 0 0 0 0.5899 1.3396 -0.1188 C 0 0 0 0 0 0 1.3394 -0.9838 -0.4620 O 0 0 0 0 0 0 2.6693 -0.5260 -0.6503 C 0 0 0 0 0 0 -1.1201 -1.9222 -0.0377 O 0 0 0 0 0 0 -2.4121 -2.4587 0.2010 C 0 0 0 0 0 0 5.3552 13.6717 2.1631 H 0 0 0 0 0 0 6.0199 12.7464 3.5056 H 0 0 0 0 0 0 5.0037 11.9511 2.3037 H 0 0 0 0 0 0 3.0518 13.3564 3.0399 H 0 0 0 0 0 0 4.0574 14.1413 4.2333 H 0 0 0 0 0 0 4.4079 11.9614 5.4122 H 0 0 0 0 0 0 3.4580 11.1319 4.2209 H 0 0 0 0 0 0 -1.8948 12.2201 5.3914 H 0 0 0 0 0 0 -2.9245 13.2213 7.4544 H 0 0 0 0 0 0 -1.4792 14.1815 9.2389 H 0 0 0 0 0 0 1.0253 14.1517 8.9925 H 0 0 0 0 0 0 0.5277 10.1892 5.5792 H 0 0 0 0 0 0 1.5370 11.5873 2.3028 H 0 0 0 0 0 0 1.9704 10.1460 0.3624 H 0 0 0 0 0 0 1.7341 7.6885 0.5392 H 0 0 0 0 0 0 0.6016 8.0957 4.6804 H 0 0 0 0 0 0 0.2915 6.1541 0.8766 H 0 0 0 0 0 0 -0.5001 3.9051 2.3811 H 0 0 0 0 0 0 1.1688 3.6276 1.9246 H 0 0 0 0 0 0 0.5633 3.9830 -0.5004 H 0 0 0 0 0 0 -1.1009 4.2604 -0.0463 H 0 0 0 0 0 0 -2.5711 2.4070 0.6223 H 0 0 0 0 0 0 -3.0065 0.0068 0.5112 H 0 0 0 0 0 0 1.5750 1.7462 -0.2855 H 0 0 0 0 0 0 2.7437 0.1389 -1.5117 H 0 0 0 0 0 0 3.0449 -0.0152 0.2374 H 0 0 0 0 0 0 3.3191 -1.3807 -0.8375 H 0 0 0 0 0 0 -2.3721 -3.5439 0.1085 H 0 0 0 0 0 0 -2.7602 -2.2269 1.2085 H 0 0 0 0 0 0 -3.1367 -2.0927 -0.5275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 M END > ZINC00961021 > 5_R_4_15_7_6 > 20.8699 > 9.71289e-05 > 1 > 5_R_4_15_7_6 $$$$ ZINC00961460 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 7.1234 1.7739 3.0752 C 0 0 0 0 0 0 6.1236 2.7164 2.3789 C 0 0 0 0 0 0 5.3760 3.6139 3.3808 C 0 0 0 0 0 0 6.7545 3.5070 1.3079 N 0 0 0 0 0 0 6.3233 3.3612 -0.1075 C 0 0 2 0 0 0 6.4922 2.3420 -0.4552 H 0 0 0 0 0 0 7.2694 4.2825 -0.8300 C 0 0 0 0 0 0 7.3433 4.5915 -2.1988 C 0 0 0 0 0 0 8.3355 5.5118 -2.6105 C 0 0 0 0 0 0 9.2153 6.0986 -1.6653 C 0 0 0 0 0 0 9.1155 5.7765 -0.2916 C 0 0 0 0 0 0 8.1215 4.8591 0.0897 C 0 0 0 0 0 0 7.7991 4.3636 1.4476 C 0 0 0 0 0 0 8.3944 4.6913 2.4748 O 0 0 0 0 0 0 4.9379 3.7935 -0.2686 N 0 0 0 0 0 0 3.8003 3.0756 -0.1990 C 0 0 0 0 0 0 3.7905 1.6634 -0.2339 C 0 0 0 0 0 0 2.5737 0.9587 -0.1537 C 0 0 0 0 0 0 1.3476 1.6493 -0.0531 C 0 0 0 0 0 0 1.3598 3.0625 -0.0091 C 0 0 0 0 0 0 2.5771 3.7672 -0.0886 C 0 0 0 0 0 0 0.0637 0.8770 0.0481 C 0 0 0 0 0 0 0.0243 -0.2302 0.5785 O 0 0 0 0 0 0 -0.9978 1.4450 -0.5342 N 0 0 0 0 0 0 -2.3198 0.8343 -0.5777 C 0 0 0 0 0 0 -3.3367 1.7667 -1.2509 C 0 0 0 0 0 0 -4.7214 1.1510 -1.3081 C 0 0 0 0 0 0 -5.1243 0.4186 -2.4403 C 0 0 0 0 0 0 -6.4080 -0.1538 -2.4897 C 0 0 0 0 0 0 -7.3084 -0.0031 -1.4055 C 0 0 0 0 0 0 -6.9060 0.7297 -0.2646 C 0 0 0 0 0 0 -5.6101 1.3037 -0.2251 C 0 0 0 0 0 0 -7.8219 0.8426 0.7613 O 0 0 0 0 0 0 -7.4396 1.5350 1.9396 C 0 0 0 0 0 0 -8.5803 -0.5379 -1.3901 O 0 0 0 0 0 0 -9.0115 -1.2935 -2.5113 C 0 0 0 0 0 0 7.8836 2.3252 3.6300 H 0 0 0 0 0 0 6.6136 1.1218 3.7851 H 0 0 0 0 0 0 7.6343 1.1355 2.3537 H 0 0 0 0 0 0 5.3776 2.0744 1.9150 H 0 0 0 0 0 0 4.6427 4.2409 2.8723 H 0 0 0 0 0 0 4.8394 3.0155 4.1175 H 0 0 0 0 0 0 6.0584 4.2696 3.9232 H 0 0 0 0 0 0 6.6632 4.1402 -2.9068 H 0 0 0 0 0 0 8.4235 5.7714 -3.6557 H 0 0 0 0 0 0 9.9676 6.8001 -1.9962 H 0 0 0 0 0 0 9.7740 6.2164 0.4443 H 0 0 0 0 0 0 4.8331 4.7969 -0.3167 H 0 0 0 0 0 0 4.7038 1.0956 -0.3183 H 0 0 0 0 0 0 2.5800 -0.1224 -0.1706 H 0 0 0 0 0 0 0.4408 3.6186 0.1009 H 0 0 0 0 0 0 2.5606 4.8468 -0.0508 H 0 0 0 0 0 0 -0.8542 2.3273 -0.9973 H 0 0 0 0 0 0 -2.2607 -0.1125 -1.1180 H 0 0 0 0 0 0 -2.6424 0.5968 0.4381 H 0 0 0 0 0 0 -3.3950 2.7140 -0.7128 H 0 0 0 0 0 0 -3.0144 2.0079 -2.2650 H 0 0 0 0 0 0 -4.4523 0.2894 -3.2766 H 0 0 0 0 0 0 -6.6794 -0.7072 -3.3748 H 0 0 0 0 0 0 -5.2772 1.8663 0.6328 H 0 0 0 0 0 0 -8.2652 1.5145 2.6508 H 0 0 0 0 0 0 -6.5807 1.0632 2.4188 H 0 0 0 0 0 0 -7.2109 2.5808 1.7308 H 0 0 0 0 0 0 -9.0252 -0.6883 -3.4186 H 0 0 0 0 0 0 -8.3812 -2.1698 -2.6680 H 0 0 0 0 0 0 -10.0277 -1.6465 -2.3360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 M END > ZINC00961460 > 5_R_4_15_7_6 > 37.1233 > 8.45496e-05 > 1 > 5_R_4_15_7_6 $$$$ ZINC00962181 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -15.6766 -7.2001 1.3016 C 0 0 0 0 0 0 -14.3612 -7.4428 1.7756 O 0 0 0 0 0 0 -13.3346 -6.6494 1.3059 C 0 0 0 0 0 0 -13.5173 -5.6104 0.3594 C 0 0 0 0 0 0 -12.4257 -4.8389 -0.0778 C 0 0 0 0 0 0 -11.1355 -5.0945 0.4226 C 0 0 0 0 0 0 -10.9459 -6.1245 1.3656 C 0 0 0 0 0 0 -12.0398 -6.9073 1.8136 C 0 0 0 0 0 0 -11.9207 -7.9287 2.7337 O 0 0 0 0 0 0 -10.6450 -8.1886 3.2982 C 0 0 0 0 0 0 -9.9572 -4.2622 -0.0450 C 0 0 0 0 0 0 -9.6998 -3.0611 0.8757 C 0 0 0 0 0 0 -8.5649 -2.2764 0.4079 N 0 0 0 0 0 0 -8.0883 -1.2042 1.0492 C 0 0 0 0 0 0 -8.5849 -0.7659 2.0836 O 0 0 0 0 0 0 -6.9421 -0.5082 0.3783 C 0 0 0 0 0 0 -5.9544 -1.2356 -0.3250 C 0 0 0 0 0 0 -4.8815 -0.5590 -0.9355 C 0 0 0 0 0 0 -4.7831 0.8415 -0.8408 C 0 0 0 0 0 0 -5.7519 1.5777 -0.1224 C 0 0 0 0 0 0 -6.8240 0.8939 0.4842 C 0 0 0 0 0 0 -5.6935 2.9175 0.0048 N 0 0 0 0 0 0 -4.6502 3.8415 -0.4285 C 0 0 1 0 0 0 -4.1523 3.5116 -1.3408 H 0 0 0 0 0 0 -5.1905 5.2299 -0.6552 C 0 0 0 0 0 0 -6.1958 5.6637 -1.5357 C 0 0 0 0 0 0 -6.5146 7.0419 -1.5392 C 0 0 0 0 0 0 -5.8390 7.9437 -0.6775 C 0 0 0 0 0 0 -4.8346 7.4818 0.2049 C 0 0 0 0 0 0 -4.5383 6.1082 0.1881 C 0 0 0 0 0 0 -3.5514 5.3682 1.0073 C 0 0 0 0 0 0 -2.7847 5.8699 1.8306 O 0 0 0 0 0 0 -3.6671 4.0686 0.6573 N 0 0 0 0 0 0 -2.8065 3.0052 1.1690 C 0 0 0 0 0 0 -1.4898 2.9434 0.3838 C 0 0 1 0 0 0 -0.9775 3.9077 0.4115 H 0 0 0 0 0 0 -0.5402 1.8417 0.8486 C 0 0 0 0 0 0 0.2645 1.5052 -0.3998 C 0 0 0 0 0 0 -0.4767 2.2214 -1.5312 C 0 0 0 0 0 0 -1.7283 2.5816 -0.9668 O 0 0 0 0 0 0 -16.0119 -6.1931 1.5535 H 0 0 0 0 0 0 -15.7452 -7.3472 0.2230 H 0 0 0 0 0 0 -16.3629 -7.9029 1.7737 H 0 0 0 0 0 0 -14.4900 -5.3838 -0.0480 H 0 0 0 0 0 0 -12.5873 -4.0496 -0.7980 H 0 0 0 0 0 0 -9.9483 -6.2990 1.7370 H 0 0 0 0 0 0 -10.7301 -9.0053 4.0149 H 0 0 0 0 0 0 -9.9266 -8.4932 2.5361 H 0 0 0 0 0 0 -10.2610 -7.3194 3.8338 H 0 0 0 0 0 0 -10.1460 -3.9228 -1.0645 H 0 0 0 0 0 0 -9.0728 -4.8993 -0.0913 H 0 0 0 0 0 0 -9.5080 -3.4025 1.8950 H 0 0 0 0 0 0 -10.5844 -2.4228 0.9193 H 0 0 0 0 0 0 -8.1300 -2.5226 -0.4662 H 0 0 0 0 0 0 -6.0022 -2.3128 -0.3908 H 0 0 0 0 0 0 -4.1253 -1.1123 -1.4730 H 0 0 0 0 0 0 -3.9454 1.3293 -1.3155 H 0 0 0 0 0 0 -7.5727 1.4396 1.0417 H 0 0 0 0 0 0 -6.4411 3.3549 0.5246 H 0 0 0 0 0 0 -6.7036 4.9644 -2.1843 H 0 0 0 0 0 0 -7.2813 7.4113 -2.2048 H 0 0 0 0 0 0 -6.0952 8.9933 -0.6928 H 0 0 0 0 0 0 -4.3119 8.1528 0.8719 H 0 0 0 0 0 0 -3.3221 2.0482 1.1316 H 0 0 0 0 0 0 -2.5987 3.1912 2.2238 H 0 0 0 0 0 0 -1.1056 0.9637 1.1642 H 0 0 0 0 0 0 0.0833 2.1575 1.6857 H 0 0 0 0 0 0 0.2882 0.4271 -0.5618 H 0 0 0 0 0 0 1.2943 1.8567 -0.3278 H 0 0 0 0 0 0 0.0564 3.1255 -1.8298 H 0 0 0 0 0 0 -0.6052 1.5947 -2.4142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 54 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 55 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 19 20 2 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 33 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 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 40 1 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 39 40 1 0 0 0 39 70 1 0 0 0 39 71 1 0 0 0 M END > ZINC00962181 > 23_R_33_22_25_24 > 35_R_40_34_37_36 > 18.3165 > 7.25366e-05 > 1 > 23_R_33_22_25_24 > 35_R_40_34_37_36 $$$$ ZINC00965176 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 3.4345 -3.2198 4.6139 C 0 0 0 0 0 0 2.3843 -2.5745 5.3176 O 0 0 0 0 0 0 1.2229 -2.2896 4.6341 C 0 0 0 0 0 0 0.1726 -1.7149 5.3758 C 0 0 0 0 0 0 -1.0478 -1.3785 4.7636 C 0 0 0 0 0 0 -1.2330 -1.6221 3.3900 C 0 0 0 0 0 0 -0.1943 -2.2019 2.6342 C 0 0 0 0 0 0 1.0283 -2.5333 3.2511 C 0 0 0 0 0 0 -2.4462 -1.2701 2.7660 N 0 0 0 0 0 0 -2.7071 -0.1551 2.0667 C 0 0 0 0 0 0 -3.9644 -0.1476 1.6096 N 0 0 0 0 0 0 -4.5462 -1.3218 2.0759 N 0 0 0 0 0 0 -3.6023 -1.9468 2.7899 C 0 0 0 0 0 0 -3.8364 -3.4588 3.6614 S 0 0 0 0 0 0 -5.4447 -3.0540 4.4150 C 0 0 0 0 0 0 -5.3907 -1.7416 5.1341 C 0 0 0 0 0 0 -4.4299 -1.2927 5.9450 N 0 0 0 0 0 0 -4.8369 -0.0056 6.2910 C 0 0 0 0 0 0 -6.0367 0.2441 5.6810 C 0 0 0 0 0 0 -6.4041 -0.8530 4.9490 O 0 0 0 0 0 0 -4.0813 0.9255 7.1697 C 0 0 0 0 0 0 -4.4524 2.0693 7.4276 O 0 0 0 0 0 0 -2.9604 0.3858 7.6469 N 0 0 0 0 0 0 -2.0050 1.0695 8.4976 C 0 0 0 0 0 0 -0.7316 0.2622 8.6532 C 0 0 0 0 0 0 -0.7794 -1.0295 9.2414 C 0 0 0 0 0 0 0.3938 -1.8076 9.3719 C 0 0 0 0 0 0 1.5964 -1.2626 8.8954 C 0 0 0 0 0 0 1.6468 -0.0075 8.3249 C 0 0 0 0 0 0 0.4988 0.7887 8.1919 C 0 0 0 0 0 0 2.9161 0.2630 7.9308 O 0 0 0 0 0 0 3.6631 -0.8871 8.2354 C 0 0 0 0 0 0 2.8333 -1.8190 8.8798 O 0 0 0 0 0 0 -1.7188 0.9509 1.8549 C 0 0 0 0 0 0 -1.4094 1.7195 3.1308 C 0 0 0 0 0 0 -0.0928 1.7586 3.6393 C 0 0 0 0 0 0 0.1876 2.4653 4.8246 C 0 0 0 0 0 0 -0.8449 3.1402 5.5037 C 0 0 0 0 0 0 -2.1600 3.1004 5.0030 C 0 0 0 0 0 0 -2.4422 2.3919 3.8195 C 0 0 0 0 0 0 3.1144 -4.1832 4.2147 H 0 0 0 0 0 0 3.8105 -2.5971 3.8011 H 0 0 0 0 0 0 4.2631 -3.4055 5.2972 H 0 0 0 0 0 0 0.3061 -1.5278 6.4289 H 0 0 0 0 0 0 -1.8339 -0.9236 5.3464 H 0 0 0 0 0 0 -0.3315 -2.3946 1.5801 H 0 0 0 0 0 0 1.8016 -2.9740 2.6413 H 0 0 0 0 0 0 -6.2097 -3.0060 3.6397 H 0 0 0 0 0 0 -5.7299 -3.8360 5.1171 H 0 0 0 0 0 0 -6.6959 1.1000 5.6710 H 0 0 0 0 0 0 -2.7777 -0.5619 7.3478 H 0 0 0 0 0 0 -1.7810 2.0545 8.0845 H 0 0 0 0 0 0 -2.4488 1.2346 9.4806 H 0 0 0 0 0 0 -1.7208 -1.4282 9.5921 H 0 0 0 0 0 0 0.3693 -2.7937 9.8113 H 0 0 0 0 0 0 0.5615 1.7634 7.7325 H 0 0 0 0 0 0 4.4974 -0.6240 8.8863 H 0 0 0 0 0 0 4.0458 -1.3239 7.3120 H 0 0 0 0 0 0 -2.1201 1.6459 1.1166 H 0 0 0 0 0 0 -0.8070 0.5351 1.4262 H 0 0 0 0 0 0 0.7074 1.2394 3.1316 H 0 0 0 0 0 0 1.1958 2.4875 5.2130 H 0 0 0 0 0 0 -0.6304 3.6867 6.4105 H 0 0 0 0 0 0 -2.9555 3.6093 5.5297 H 0 0 0 0 0 0 -3.4565 2.3619 3.4450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 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 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 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 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 30 2 0 0 0 25 26 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 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC00965176 > 4.77724 > 0.000107378 > 1 $$$$ ZINC00983580 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 10.6055 2.2797 -3.0422 C 0 0 0 0 0 0 10.0437 1.5046 -4.0898 O 0 0 0 0 0 0 8.8241 1.8853 -4.6109 C 0 0 0 0 0 0 8.0882 3.0040 -4.1461 C 0 0 0 0 0 0 6.8480 3.3354 -4.7211 C 0 0 0 0 0 0 6.3259 2.5553 -5.7697 C 0 0 0 0 0 0 7.0521 1.4422 -6.2378 C 0 0 0 0 0 0 8.3019 1.0984 -5.6639 C 0 0 0 0 0 0 9.0587 0.0201 -6.0745 O 0 0 0 0 0 0 8.5663 -0.7919 -7.1295 C 0 0 0 0 0 0 4.9844 2.9002 -6.3877 C 0 0 0 0 0 0 3.8567 2.0311 -5.8159 C 0 0 0 0 0 0 2.5729 2.3864 -6.4226 N 0 0 1 0 0 0 1.2665 1.2796 -6.3408 S 0 0 0 0 0 0 1.7882 -0.0414 -6.7182 O 0 0 0 0 0 0 0.1520 1.8995 -7.0692 O 0 0 0 0 0 0 0.8683 1.2749 -4.5938 C 0 0 0 0 0 0 -0.0490 2.2114 -4.0833 C 0 0 0 0 0 0 -0.3495 2.2109 -2.7067 C 0 0 0 0 0 0 0.2584 1.2827 -1.8350 C 0 0 0 0 0 0 1.1792 0.3414 -2.3640 C 0 0 0 0 0 0 1.4811 0.3384 -3.7408 C 0 0 0 0 0 0 -0.0949 1.3577 -0.5065 O 0 0 0 0 0 0 0.5173 0.4453 0.4069 C 0 0 0 0 0 0 0.0007 0.7030 1.8246 C 0 0 0 0 0 0 0.5058 0.0947 2.7652 O 0 0 0 0 0 0 -0.9898 1.6055 1.9305 N 0 0 0 0 0 0 -1.6903 2.0796 3.0732 C 0 0 0 0 0 0 -2.5399 3.1921 2.8883 C 0 0 0 0 0 0 -3.2775 3.7186 3.9663 C 0 0 0 0 0 0 -3.1761 3.1335 5.2419 C 0 0 0 0 0 0 -2.3378 2.0200 5.4360 C 0 0 0 0 0 0 -1.5993 1.4921 4.3590 C 0 0 0 0 0 0 11.5650 1.8505 -2.7540 H 0 0 0 0 0 0 10.7866 3.3075 -3.3594 H 0 0 0 0 0 0 9.9660 2.2790 -2.1586 H 0 0 0 0 0 0 8.4554 3.6262 -3.3453 H 0 0 0 0 0 0 6.3028 4.1915 -4.3506 H 0 0 0 0 0 0 6.6282 0.8598 -7.0414 H 0 0 0 0 0 0 8.4474 -0.2202 -8.0508 H 0 0 0 0 0 0 9.2793 -1.5918 -7.3287 H 0 0 0 0 0 0 7.6157 -1.2569 -6.8648 H 0 0 0 0 0 0 5.0495 2.7656 -7.4688 H 0 0 0 0 0 0 4.7728 3.9574 -6.2231 H 0 0 0 0 0 0 3.7912 2.1465 -4.7333 H 0 0 0 0 0 0 4.0693 0.9789 -6.0134 H 0 0 0 0 0 0 2.2581 3.3380 -6.2459 H 0 0 0 0 0 0 -0.5203 2.9188 -4.7503 H 0 0 0 0 0 0 -1.0562 2.9286 -2.3159 H 0 0 0 0 0 0 1.6665 -0.3917 -1.7390 H 0 0 0 0 0 0 2.1784 -0.3787 -4.1502 H 0 0 0 0 0 0 0.2839 -0.5859 0.1377 H 0 0 0 0 0 0 1.6015 0.5679 0.4058 H 0 0 0 0 0 0 -1.2365 2.0208 1.0441 H 0 0 0 0 0 0 -2.6322 3.6559 1.9171 H 0 0 0 0 0 0 -3.9222 4.5721 3.8145 H 0 0 0 0 0 0 -3.7415 3.5360 6.0703 H 0 0 0 0 0 0 -2.2600 1.5654 6.4130 H 0 0 0 0 0 0 -0.9751 0.6322 4.5480 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 11 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 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 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 12 46 1 0 0 0 13 14 1 0 0 0 13 47 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 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 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC00983580 > 6.35317 > 0.000107628 > 1 > 13_S_14_12_47 $$$$ ZINC00983584 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 2.2331 3.6702 -0.1307 C 0 0 0 0 0 0 2.1578 2.1599 -0.2175 C 0 0 0 0 0 0 0.9678 1.5334 -0.6370 C 0 0 0 0 0 0 0.8930 0.1294 -0.7161 C 0 0 0 0 0 0 2.0112 -0.6675 -0.3697 C 0 0 0 0 0 0 3.2007 -0.0313 0.0457 C 0 0 0 0 0 0 3.2746 1.3726 0.1246 C 0 0 0 0 0 0 2.0262 -2.0879 -0.4297 N 0 0 0 0 0 0 1.0275 -2.9661 -0.6248 C 0 0 0 0 0 0 -0.1530 -2.6689 -0.7923 O 0 0 0 0 0 0 1.4309 -4.4428 -0.6247 C 0 0 0 0 0 0 2.8088 -4.5701 -0.2685 O 0 0 0 0 0 0 3.3495 -5.8346 -0.2042 C 0 0 0 0 0 0 2.6317 -7.0249 -0.4901 C 0 0 0 0 0 0 3.2687 -8.2789 -0.3981 C 0 0 0 0 0 0 4.6218 -8.3504 -0.0184 C 0 0 0 0 0 0 5.3462 -7.1781 0.2643 C 0 0 0 0 0 0 4.7068 -5.9260 0.1701 C 0 0 0 0 0 0 5.4244 -9.9469 0.1144 S 0 0 0 0 0 0 4.6881 -10.9241 -0.6996 O 0 0 0 0 0 0 6.8717 -9.7535 -0.0442 O 0 0 0 0 0 0 5.1688 -10.3571 1.7590 N 0 0 2 0 0 0 3.8133 -10.6552 2.2243 C 0 0 0 0 0 0 3.8538 -11.4314 3.5471 C 0 0 0 0 0 0 2.4597 -11.7476 4.0542 C 0 0 0 0 0 0 1.8641 -10.9456 5.0455 C 0 0 0 0 0 0 0.5671 -11.2390 5.5041 C 0 0 0 0 0 0 -0.1543 -12.3388 4.9760 C 0 0 0 0 0 0 0.4408 -13.1464 3.9788 C 0 0 0 0 0 0 1.7492 -12.8433 3.5250 C 0 0 0 0 0 0 -0.3074 -14.2016 3.4986 O 0 0 0 0 0 0 0.2576 -15.0336 2.4970 C 0 0 0 0 0 0 -1.4290 -12.6795 5.3797 O 0 0 0 0 0 0 -2.0521 -11.9000 6.3887 C 0 0 0 0 0 0 1.5917 4.1351 -0.8801 H 0 0 0 0 0 0 1.9097 4.0067 0.8546 H 0 0 0 0 0 0 3.2519 4.0210 -0.2971 H 0 0 0 0 0 0 0.1036 2.1251 -0.9024 H 0 0 0 0 0 0 -0.0350 -0.3081 -1.0506 H 0 0 0 0 0 0 4.0698 -0.6145 0.3121 H 0 0 0 0 0 0 4.1923 1.8414 0.4490 H 0 0 0 0 0 0 2.9170 -2.5370 -0.2760 H 0 0 0 0 0 0 0.7979 -4.9745 0.0874 H 0 0 0 0 0 0 1.2504 -4.8489 -1.6210 H 0 0 0 0 0 0 1.5934 -7.0068 -0.7853 H 0 0 0 0 0 0 2.7284 -9.1886 -0.6184 H 0 0 0 0 0 0 6.3874 -7.2457 0.5450 H 0 0 0 0 0 0 5.2645 -5.0259 0.3847 H 0 0 0 0 0 0 5.7172 -9.7603 2.3746 H 0 0 0 0 0 0 3.2559 -9.7248 2.3394 H 0 0 0 0 0 0 3.2951 -11.2474 1.4679 H 0 0 0 0 0 0 4.4016 -12.3662 3.4162 H 0 0 0 0 0 0 4.3935 -10.8642 4.3065 H 0 0 0 0 0 0 2.3958 -10.1015 5.4605 H 0 0 0 0 0 0 0.1450 -10.6017 6.2651 H 0 0 0 0 0 0 2.2281 -13.4407 2.7646 H 0 0 0 0 0 0 0.4821 -14.4703 1.5903 H 0 0 0 0 0 0 1.1632 -15.5269 2.8522 H 0 0 0 0 0 0 -0.4581 -15.8116 2.2317 H 0 0 0 0 0 0 -3.0432 -12.3048 6.5931 H 0 0 0 0 0 0 -1.4864 -11.9282 7.3209 H 0 0 0 0 0 0 -2.1788 -10.8643 6.0711 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 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 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 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 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 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 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 30 2 0 0 0 25 26 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 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > ZINC00983584 > 4.30204 > 8.97027e-05 > 1 > 22_S_19_23_49 $$$$ ZINC00985545 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 3.2308 -4.6082 10.5603 C 0 0 0 0 0 0 2.6081 -4.2038 9.2310 C 0 0 0 0 0 0 2.3821 -5.0678 8.3889 O 0 0 0 0 0 0 2.3354 -2.8952 9.0884 N 0 0 0 0 0 0 1.7650 -2.2050 7.9830 C 0 0 0 0 0 0 1.6856 -2.7377 6.6747 C 0 0 0 0 0 0 1.1203 -1.9792 5.6322 C 0 0 0 0 0 0 0.6303 -0.6800 5.8636 C 0 0 0 0 0 0 0.7188 -0.1431 7.1709 C 0 0 0 0 0 0 1.2840 -0.8996 8.2157 C 0 0 0 0 0 0 0.0950 -0.0144 4.7831 O 0 0 0 0 0 0 -0.4086 1.3031 4.9813 C 0 0 0 0 0 0 -0.9664 1.9268 3.7103 C 0 0 0 0 0 0 -0.9337 1.2156 2.4912 C 0 0 0 0 0 0 -1.4337 1.7819 1.2988 C 0 0 0 0 0 0 -1.9947 3.0783 1.3540 C 0 0 0 0 0 0 -2.0319 3.7939 2.5653 C 0 0 0 0 0 0 -1.5155 3.2282 3.7569 C 0 0 0 0 0 0 -1.5187 3.8763 4.9753 O 0 0 0 0 0 0 -2.0388 5.1965 5.0357 C 0 0 0 0 0 0 -1.3817 0.9639 -0.0010 C 0 0 2 0 0 0 -2.1302 0.1759 0.0968 H 0 0 0 0 0 0 -0.0949 0.2947 -0.1656 N 0 0 0 0 0 0 0.9648 1.0173 -0.5707 C 0 0 0 0 0 0 2.2754 0.6195 -0.2410 C 0 0 0 0 0 0 3.3696 1.4068 -0.6487 C 0 0 0 0 0 0 3.1553 2.5879 -1.3859 C 0 0 0 0 0 0 1.8445 2.9819 -1.7214 C 0 0 0 0 0 0 0.7404 2.1995 -1.3166 C 0 0 0 0 0 0 -0.6668 2.5847 -1.7035 C 0 0 0 0 0 0 -0.8617 3.5542 -2.4404 O 0 0 0 0 0 0 -1.6337 1.7519 -1.2291 N 0 0 0 0 0 0 -3.0253 1.6442 -1.7116 C 0 0 0 0 0 0 -3.3662 2.2890 -3.0202 C 0 0 0 0 0 0 -2.9882 2.0600 -4.3151 C 0 0 0 0 0 0 -3.6698 3.0242 -5.1079 C 0 0 0 0 0 0 -4.4155 3.7676 -4.2380 C 0 0 0 0 0 0 -4.2458 3.3277 -2.9617 O 0 0 0 0 0 0 2.5529 -4.3867 11.3844 H 0 0 0 0 0 0 3.4382 -5.6788 10.5708 H 0 0 0 0 0 0 4.1704 -4.0800 10.7212 H 0 0 0 0 0 0 2.5287 -2.3288 9.8978 H 0 0 0 0 0 0 2.0569 -3.7238 6.4404 H 0 0 0 0 0 0 1.0638 -2.4006 4.6396 H 0 0 0 0 0 0 0.3599 0.8484 7.3998 H 0 0 0 0 0 0 1.3373 -0.4637 9.2023 H 0 0 0 0 0 0 0.3872 1.9515 5.3514 H 0 0 0 0 0 0 -1.2059 1.2854 5.7261 H 0 0 0 0 0 0 -0.5136 0.2215 2.4689 H 0 0 0 0 0 0 -2.4005 3.5511 0.4717 H 0 0 0 0 0 0 -2.4645 4.7822 2.5498 H 0 0 0 0 0 0 -1.9549 5.5695 6.0563 H 0 0 0 0 0 0 -1.4800 5.8756 4.3903 H 0 0 0 0 0 0 -3.0944 5.2221 4.7619 H 0 0 0 0 0 0 0.0971 -0.4636 0.4736 H 0 0 0 0 0 0 2.4507 -0.2806 0.3299 H 0 0 0 0 0 0 4.3748 1.1050 -0.3931 H 0 0 0 0 0 0 3.9959 3.1907 -1.6989 H 0 0 0 0 0 0 1.6848 3.8832 -2.2967 H 0 0 0 0 0 0 -3.2740 0.5863 -1.7957 H 0 0 0 0 0 0 -3.6823 2.0425 -0.9381 H 0 0 0 0 0 0 -2.2967 1.2999 -4.6479 H 0 0 0 0 0 0 -3.6158 3.1617 -6.1779 H 0 0 0 0 0 0 -5.0870 4.6064 -4.3513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 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 60 1 0 0 0 33 61 1 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 M END > ZINC00985545 > 21_R_32_23_15_22 > -1.59807 > 0.00011164 > 1 > 21_R_32_23_15_22 $$$$ ZINC00989366 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -2.1087 6.1735 -3.6295 C 0 0 0 0 0 0 -0.7944 6.9584 -3.6013 C 0 0 0 0 0 0 0.2581 6.0527 -3.3304 O 0 0 0 0 0 0 1.4864 6.5140 -3.0612 C 0 0 0 0 0 0 1.8242 7.6966 -3.0815 O 0 0 0 0 0 0 2.4838 5.4040 -2.7268 C 0 0 0 0 0 0 2.0124 4.5789 -1.5284 C 0 0 0 0 0 0 1.0903 3.5805 -1.4926 C 0 0 0 0 0 0 0.6844 2.8918 -0.1716 C 0 0 1 0 0 0 -0.7953 3.1163 0.1130 C 0 0 0 0 0 0 -1.4644 4.3367 0.3219 C 0 0 0 0 0 0 -2.8571 4.2982 0.5596 C 0 0 0 0 0 0 -3.5525 3.0637 0.5851 C 0 0 0 0 0 0 -2.8683 1.8455 0.3725 C 0 0 0 0 0 0 -1.4853 1.9103 0.1377 C 0 0 0 0 0 0 -0.5908 0.8677 -0.1024 N 0 0 0 0 0 0 0.6475 1.3410 -0.2808 C 0 0 0 0 0 0 1.6406 0.6526 -0.5047 O 0 0 0 0 0 0 1.5664 3.4029 0.9928 C 0 0 0 0 0 0 2.4808 4.3957 0.8066 C 0 0 0 0 0 0 2.6514 5.0186 -0.3990 O 0 0 0 0 0 0 3.3305 4.9515 1.7466 N 0 0 0 0 0 0 1.4359 2.6762 2.3067 C 0 0 0 0 0 0 0.3934 2.1645 2.7191 O 0 0 0 0 0 0 2.5845 2.6275 3.0106 O 0 0 0 0 0 0 2.6189 1.9464 4.2530 C 0 0 0 0 0 0 3.9808 2.0602 4.9086 C 0 0 0 0 0 0 5.1468 1.7600 4.1732 C 0 0 0 0 0 0 6.4130 1.8577 4.7827 C 0 0 0 0 0 0 6.5168 2.2517 6.1309 C 0 0 0 0 0 0 5.3542 2.5462 6.8698 C 0 0 0 0 0 0 4.0877 2.4486 6.2602 C 0 0 0 0 0 0 0.5009 3.0212 -2.7496 C 0 0 0 0 0 0 -0.6916 2.7466 -2.8928 O 0 0 0 0 0 0 1.4151 2.8351 -3.7176 O 0 0 0 0 0 0 1.0102 2.3107 -4.9696 C 0 0 0 0 0 0 2.2211 2.2631 -5.9043 C 0 0 0 0 0 0 -2.2894 5.6793 -2.6739 H 0 0 0 0 0 0 -2.9527 6.8321 -3.8326 H 0 0 0 0 0 0 -2.0884 5.4034 -4.4011 H 0 0 0 0 0 0 -0.8358 7.7299 -2.8307 H 0 0 0 0 0 0 -0.6199 7.4534 -4.5574 H 0 0 0 0 0 0 3.4369 5.8692 -2.4752 H 0 0 0 0 0 0 2.6708 4.7956 -3.6081 H 0 0 0 0 0 0 -0.9287 5.2747 0.2993 H 0 0 0 0 0 0 -3.3964 5.2199 0.7238 H 0 0 0 0 0 0 -4.6168 3.0530 0.7685 H 0 0 0 0 0 0 -3.3939 0.9022 0.3897 H 0 0 0 0 0 0 -0.8501 -0.1045 -0.1258 H 0 0 0 0 0 0 4.0675 5.5761 1.4518 H 0 0 0 0 0 0 3.5119 4.4487 2.6075 H 0 0 0 0 0 0 1.8575 2.3558 4.9187 H 0 0 0 0 0 0 2.3863 0.8914 4.1010 H 0 0 0 0 0 0 5.0690 1.4554 3.1389 H 0 0 0 0 0 0 7.3041 1.6284 4.2161 H 0 0 0 0 0 0 7.4880 2.3256 6.5990 H 0 0 0 0 0 0 5.4341 2.8458 7.9049 H 0 0 0 0 0 0 3.1996 2.6743 6.8329 H 0 0 0 0 0 0 0.5951 1.3108 -4.8347 H 0 0 0 0 0 0 0.2275 2.9377 -5.3997 H 0 0 0 0 0 0 3.0073 1.6296 -5.4930 H 0 0 0 0 0 0 1.9429 1.8616 -6.8787 H 0 0 0 0 0 0 2.6365 3.2592 -6.0580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 44 1 0 0 0 7 21 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 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 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 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 50 1 0 0 0 22 51 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 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC00989366 > 9_R_17_19_8_10 > 17.1598 > 8.86088e-05 > 1 > 9_R_17_19_8_10 $$$$ ZINC00989405 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -0.6611 -1.0709 1.5129 C 0 0 0 0 0 0 0.2843 -0.0024 0.9879 C 0 0 0 0 0 0 -0.0484 1.1196 0.3011 C 0 0 0 0 0 0 1.0268 2.1376 -0.1243 C 0 0 1 0 0 0 0.7824 2.8452 -1.4507 C 0 0 0 0 0 0 0.6490 2.2676 -2.7274 C 0 0 0 0 0 0 0.4314 3.1274 -3.8266 C 0 0 0 0 0 0 0.3542 4.5293 -3.6426 C 0 0 0 0 0 0 0.4901 5.0957 -2.3558 C 0 0 0 0 0 0 0.7018 4.2210 -1.2743 C 0 0 0 0 0 0 0.8573 4.5163 0.0870 N 0 0 0 0 0 0 1.0300 3.3821 0.7901 C 0 0 0 0 0 0 1.1577 3.3165 2.0131 O 0 0 0 0 0 0 0.8204 5.8596 0.6589 C 0 0 0 0 0 0 2.2267 6.3835 0.9558 C 0 0 0 0 0 0 3.2461 5.7850 0.6100 O 0 0 0 0 0 0 2.1996 7.5498 1.6070 O 0 0 0 0 0 0 3.4257 8.1682 1.9606 C 0 0 0 0 0 0 3.2087 9.4807 2.6886 C 0 0 0 0 0 0 3.9294 10.6308 2.3048 C 0 0 0 0 0 0 3.7396 11.8468 2.9908 C 0 0 0 0 0 0 2.8322 11.9153 4.0659 C 0 0 0 0 0 0 2.1157 10.7673 4.4563 C 0 0 0 0 0 0 2.3056 9.5516 3.7704 C 0 0 0 0 0 0 2.3960 1.4715 -0.0645 C 0 0 0 0 0 0 2.6124 0.3460 0.6507 C 0 0 0 0 0 0 1.5908 -0.3153 1.2832 O 0 0 0 0 0 0 3.8256 -0.2944 0.8164 N 0 0 0 0 0 0 3.4608 2.1169 -0.7655 C 0 0 0 0 0 0 4.3530 2.5915 -1.3315 N 0 0 0 0 0 0 -1.4609 1.3583 -0.1065 C 0 0 0 0 0 0 -2.2005 0.4775 -0.5472 O 0 0 0 0 0 0 -1.8181 2.6638 0.0239 O 0 0 0 0 0 0 -3.0670 3.2180 -0.4002 C 0 0 0 0 0 0 -4.2517 2.6167 0.3836 C 0 0 0 0 0 0 -2.9411 4.7095 -0.0478 C 0 0 0 0 0 0 -3.2526 3.0816 -1.9255 C 0 0 0 0 0 0 -1.0641 -1.6616 0.6898 H 0 0 0 0 0 0 -0.1406 -1.7476 2.1911 H 0 0 0 0 0 0 -1.4914 -0.6226 2.0591 H 0 0 0 0 0 0 0.7096 1.1973 -2.8665 H 0 0 0 0 0 0 0.3274 2.7111 -4.8185 H 0 0 0 0 0 0 0.1939 5.1722 -4.4960 H 0 0 0 0 0 0 0.4362 6.1657 -2.2200 H 0 0 0 0 0 0 0.3113 6.5495 -0.0116 H 0 0 0 0 0 0 0.2513 5.8370 1.5886 H 0 0 0 0 0 0 4.0019 7.5022 2.6047 H 0 0 0 0 0 0 4.0192 8.3433 1.0619 H 0 0 0 0 0 0 4.6289 10.5843 1.4826 H 0 0 0 0 0 0 4.2913 12.7269 2.6931 H 0 0 0 0 0 0 2.6872 12.8478 4.5923 H 0 0 0 0 0 0 1.4214 10.8184 5.2827 H 0 0 0 0 0 0 1.7563 8.6714 4.0728 H 0 0 0 0 0 0 3.9046 -1.0917 1.4331 H 0 0 0 0 0 0 4.7040 0.0973 0.5001 H 0 0 0 0 0 0 -4.0931 2.6919 1.4597 H 0 0 0 0 0 0 -5.1812 3.1363 0.1501 H 0 0 0 0 0 0 -4.4098 1.5645 0.1475 H 0 0 0 0 0 0 -2.1099 5.1735 -0.5795 H 0 0 0 0 0 0 -3.8454 5.2590 -0.3108 H 0 0 0 0 0 0 -2.7671 4.8519 1.0195 H 0 0 0 0 0 0 -3.3730 2.0432 -2.2338 H 0 0 0 0 0 0 -4.1387 3.6187 -2.2641 H 0 0 0 0 0 0 -2.3955 3.4860 -2.4651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 27 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 25 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 43 1 0 0 0 9 10 1 0 0 0 9 44 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 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 18 19 1 0 0 0 18 47 1 0 0 0 18 48 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 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 28 54 1 0 0 0 28 55 1 0 0 0 29 30 3 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00989405 > 4_S_12_3_25_5 > 18.4611 > 6.05598e-05 > 1 > 4_S_12_3_25_5 $$$$ ZINC00989406 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.4086 9.1242 0.2777 C 0 0 0 0 0 0 -1.5001 9.4120 1.4633 C 0 0 0 0 0 0 -0.2600 8.9088 1.7006 C 0 0 0 0 0 0 0.4872 9.2238 3.0085 C 0 0 2 0 0 0 1.9975 9.3617 2.8758 C 0 0 0 0 0 0 2.7177 10.3199 2.1378 C 0 0 0 0 0 0 4.1278 10.2353 2.1375 C 0 0 0 0 0 0 4.7902 9.2110 2.8571 C 0 0 0 0 0 0 4.0546 8.2559 3.5933 C 0 0 0 0 0 0 2.6522 8.3637 3.5871 C 0 0 0 0 0 0 1.7007 7.5526 4.2205 N 0 0 0 0 0 0 0.4622 8.0138 3.9660 C 0 0 0 0 0 0 -0.5819 7.5571 4.4332 O 0 0 0 0 0 0 2.0122 6.3362 4.9661 C 0 0 0 0 0 0 2.0343 5.1362 4.0205 C 0 0 0 0 0 0 3.0538 4.4669 3.8576 O 0 0 0 0 0 0 0.8566 4.9265 3.4229 O 0 0 0 0 0 0 0.7356 3.9418 2.4114 C 0 0 0 0 0 0 -0.4946 4.1415 1.5382 C 0 0 0 0 0 0 -1.5203 5.0431 1.9036 C 0 0 0 0 0 0 -2.6424 5.2190 1.0710 C 0 0 0 0 0 0 -2.7516 4.4890 -0.1279 C 0 0 0 0 0 0 -1.7387 3.5811 -0.4922 C 0 0 0 0 0 0 -0.6144 3.4082 0.3394 C 0 0 0 0 0 0 -0.1570 10.4248 3.6855 C 0 0 0 0 0 0 -1.3939 10.8555 3.3563 C 0 0 0 0 0 0 -2.1081 10.2892 2.3315 O 0 0 0 0 0 0 -2.0838 11.8908 3.9579 N 0 0 0 0 0 0 0.5839 11.0320 4.7443 C 0 0 0 0 0 0 1.1492 11.5362 5.6206 N 0 0 0 0 0 0 0.4373 8.0277 0.7190 C 0 0 0 0 0 0 1.1255 7.0609 1.0472 O 0 0 0 0 0 0 0.2454 8.4244 -0.5669 O 0 0 0 0 0 0 0.8062 7.7723 -1.7110 C 0 0 0 0 0 0 0.2962 6.3228 -1.8454 C 0 0 0 0 0 0 0.2766 8.5959 -2.8962 C 0 0 0 0 0 0 2.3477 7.8425 -1.7009 C 0 0 0 0 0 0 -2.3954 8.0650 0.0190 H 0 0 0 0 0 0 -3.4386 9.3960 0.5094 H 0 0 0 0 0 0 -2.0952 9.7014 -0.5924 H 0 0 0 0 0 0 2.2106 11.0943 1.5801 H 0 0 0 0 0 0 4.7075 10.9561 1.5789 H 0 0 0 0 0 0 5.8692 9.1569 2.8414 H 0 0 0 0 0 0 4.5599 7.4693 4.1352 H 0 0 0 0 0 0 1.2602 6.1685 5.7374 H 0 0 0 0 0 0 2.9752 6.4319 5.4657 H 0 0 0 0 0 0 0.6945 2.9541 2.8714 H 0 0 0 0 0 0 1.6147 3.9642 1.7649 H 0 0 0 0 0 0 -1.4518 5.6103 2.8211 H 0 0 0 0 0 0 -3.4189 5.9138 1.3570 H 0 0 0 0 0 0 -3.6138 4.6228 -0.7652 H 0 0 0 0 0 0 -1.8225 3.0184 -1.4105 H 0 0 0 0 0 0 0.1624 2.7144 0.0524 H 0 0 0 0 0 0 -3.0415 12.0862 3.6987 H 0 0 0 0 0 0 -1.7607 12.3558 4.7970 H 0 0 0 0 0 0 -0.7926 6.2806 -1.8053 H 0 0 0 0 0 0 0.6101 5.8794 -2.7904 H 0 0 0 0 0 0 0.6766 5.6792 -1.0527 H 0 0 0 0 0 0 0.5956 9.6367 -2.8301 H 0 0 0 0 0 0 0.6345 8.2018 -3.8479 H 0 0 0 0 0 0 -0.8137 8.5900 -2.9266 H 0 0 0 0 0 0 2.7815 7.2484 -0.8963 H 0 0 0 0 0 0 2.7647 7.4638 -2.6342 H 0 0 0 0 0 0 2.6968 8.8676 -1.5747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 27 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 25 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 43 1 0 0 0 9 10 1 0 0 0 9 44 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 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 18 19 1 0 0 0 18 47 1 0 0 0 18 48 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 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 28 54 1 0 0 0 28 55 1 0 0 0 29 30 3 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00989406 > 4_R_12_3_25_5 > 13.1819 > 0.000119036 > 1 > 4_R_12_3_25_5 $$$$ ZINC00995063 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.4594 6.8029 6.7333 C 0 0 0 0 0 0 0.0782 5.4279 6.1819 C 0 0 0 0 0 0 0.2544 4.4687 7.2138 O 0 0 0 0 0 0 -0.0378 3.1507 6.9393 C 0 0 0 0 0 0 0.1335 2.2271 7.9874 C 0 0 0 0 0 0 -0.1416 0.8592 7.7954 C 0 0 0 0 0 0 -0.5946 0.3745 6.5482 C 0 0 0 0 0 0 -0.7670 1.3062 5.4992 C 0 0 0 0 0 0 -0.4946 2.6761 5.6860 C 0 0 0 0 0 0 -0.8699 -1.0635 6.3399 C 0 0 0 0 0 0 -0.6316 -1.6927 5.1097 C 0 0 0 0 0 0 -0.9329 -3.0630 4.9487 C 0 0 0 0 0 0 -1.4676 -3.7689 6.0629 C 0 0 0 0 0 0 -1.8238 -5.1424 6.0158 C 0 0 0 0 0 0 -2.3519 -5.7894 7.1480 C 0 0 0 0 0 0 -2.5358 -5.0740 8.3418 C 0 0 0 0 0 0 -2.1923 -3.7119 8.3921 C 0 0 0 0 0 0 -1.6620 -3.0446 7.2711 C 0 0 0 0 0 0 -1.3708 -1.7356 7.3906 N 0 0 0 0 0 0 -0.6677 -3.6930 3.6093 C 0 0 0 0 0 0 -0.1570 -4.8057 3.4974 O 0 0 0 0 0 0 -1.0543 -2.9101 2.5901 N 0 0 0 0 0 0 -0.9505 -3.0806 1.2428 C 0 0 0 0 0 0 -1.1295 -2.1035 0.2734 C 0 0 0 0 0 0 -1.0129 -2.6203 -1.0766 C 0 0 0 0 0 0 -0.6915 -3.9607 -1.1014 C 0 0 0 0 0 0 -0.5645 -4.6164 0.5042 S 0 0 0 0 0 0 -0.3994 -4.8978 -2.2142 C 0 0 0 0 0 0 0.0686 -4.5103 -3.2777 O 0 0 0 0 0 0 -0.7140 -6.1774 -2.0471 N 0 0 0 0 0 0 -1.2197 -1.8235 -2.3437 C 0 0 0 0 0 0 -1.4021 -0.6979 0.6457 C 0 0 0 0 0 0 -1.7767 -0.3374 1.7669 O 0 0 0 0 0 0 -1.1536 0.1914 -0.3356 O 0 0 0 0 0 0 -1.3435 1.5848 -0.1281 C 0 0 0 0 0 0 -0.0776 2.2287 0.4527 C 0 0 0 0 0 0 -0.1674 7.0680 7.5850 H 0 0 0 0 0 0 1.4977 6.8150 7.0653 H 0 0 0 0 0 0 0.3399 7.5759 5.9743 H 0 0 0 0 0 0 0.7111 5.1876 5.3263 H 0 0 0 0 0 0 -0.9605 5.4417 5.8481 H 0 0 0 0 0 0 0.4789 2.5728 8.9507 H 0 0 0 0 0 0 -0.0033 0.1687 8.6149 H 0 0 0 0 0 0 -1.1269 0.9715 4.5375 H 0 0 0 0 0 0 -0.6479 3.3424 4.8516 H 0 0 0 0 0 0 -0.1876 -1.1239 4.3051 H 0 0 0 0 0 0 -1.6974 -5.7301 5.1194 H 0 0 0 0 0 0 -2.6131 -6.8382 7.0991 H 0 0 0 0 0 0 -2.9400 -5.5659 9.2151 H 0 0 0 0 0 0 -2.3350 -3.1532 9.3038 H 0 0 0 0 0 0 -1.4424 -2.0250 2.8910 H 0 0 0 0 0 0 -1.1029 -6.4952 -1.1743 H 0 0 0 0 0 0 -0.5269 -6.8110 -2.8072 H 0 0 0 0 0 0 -0.3446 -1.2157 -2.5746 H 0 0 0 0 0 0 -1.4102 -2.4549 -3.2107 H 0 0 0 0 0 0 -2.0827 -1.1625 -2.2700 H 0 0 0 0 0 0 -1.5714 2.0402 -1.0919 H 0 0 0 0 0 0 -2.2052 1.7747 0.5140 H 0 0 0 0 0 0 0.1641 1.8167 1.4329 H 0 0 0 0 0 0 0.7797 2.0675 -0.2014 H 0 0 0 0 0 0 -0.2102 3.3043 0.5694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 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 51 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 32 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 28 29 2 0 0 0 28 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC00995063 > -33.1057 > 6.41844e-05 > 1 $$$$ ZINC00995213 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -8.6480 6.5489 5.0267 C 0 0 0 0 0 0 -7.2658 7.1652 4.7547 C 0 0 0 0 0 0 -6.4049 6.2614 3.9757 N 0 0 0 0 0 0 -5.5736 5.3630 4.7954 C 0 0 0 0 0 0 -4.3207 6.0642 5.3498 C 0 0 0 0 0 0 -6.4986 6.2253 2.6191 C 0 0 0 0 0 0 -7.3157 6.9045 1.9965 O 0 0 0 0 0 0 -5.6512 5.2894 1.8452 C 0 0 0 0 0 0 -5.9782 4.2394 1.0198 C 0 0 0 0 0 0 -4.8160 3.6595 0.3889 C 0 0 0 0 0 0 -3.6265 4.2433 0.7900 C 0 0 0 0 0 0 -3.9425 5.6024 1.8459 S 0 0 0 0 0 0 -2.3804 3.8460 0.4125 N 0 0 0 0 0 0 -1.1693 4.2863 0.7865 C 0 0 0 0 0 0 -0.9567 5.2373 1.5363 O 0 0 0 0 0 0 -0.0525 3.4948 0.1667 C 0 0 0 0 0 0 -0.1570 2.0872 0.1625 C 0 0 0 0 0 0 0.8646 1.3146 -0.4049 C 0 0 0 0 0 0 1.9499 1.8744 -0.9664 N 0 0 0 0 0 0 2.0807 3.2137 -0.9721 C 0 0 0 0 0 0 1.1039 4.0850 -0.4162 C 0 0 0 0 0 0 1.3115 5.4879 -0.4814 C 0 0 0 0 0 0 2.4707 6.0179 -1.0769 C 0 0 0 0 0 0 3.4366 5.1557 -1.6196 C 0 0 0 0 0 0 3.2330 3.7659 -1.5643 C 0 0 0 0 0 0 0.7737 -0.1597 -0.4457 C 0 0 0 0 0 0 -0.3752 -0.7429 -1.0269 C 0 0 0 0 0 0 -0.5332 -2.1399 -1.0930 C 0 0 0 0 0 0 0.4639 -2.9811 -0.5707 C 0 0 0 0 0 0 1.6110 -2.4215 0.0198 C 0 0 0 0 0 0 1.7710 -1.0202 0.0911 C 0 0 0 0 0 0 3.0186 -0.4657 0.7591 C 0 0 0 0 0 0 -4.8406 2.5126 -0.5796 C 0 0 0 0 0 0 -3.9648 1.6539 -0.6281 O 0 0 0 0 0 0 -5.8200 2.5327 -1.4746 N 0 0 0 0 0 0 -7.4033 3.7785 0.8398 C 0 0 0 0 0 0 -9.1794 6.3441 4.0965 H 0 0 0 0 0 0 -8.5684 5.6141 5.5816 H 0 0 0 0 0 0 -9.2652 7.2303 5.6125 H 0 0 0 0 0 0 -6.7927 7.4144 5.7042 H 0 0 0 0 0 0 -7.3816 8.1185 4.2349 H 0 0 0 0 0 0 -6.1713 4.9939 5.6298 H 0 0 0 0 0 0 -5.2822 4.4653 4.2496 H 0 0 0 0 0 0 -3.6973 6.4757 4.5569 H 0 0 0 0 0 0 -4.5771 6.8833 6.0213 H 0 0 0 0 0 0 -3.7068 5.3626 5.9151 H 0 0 0 0 0 0 -2.3450 3.0399 -0.1989 H 0 0 0 0 0 0 -1.0021 1.5834 0.6129 H 0 0 0 0 0 0 0.5944 6.1856 -0.0757 H 0 0 0 0 0 0 2.6178 7.0892 -1.1144 H 0 0 0 0 0 0 4.3291 5.5571 -2.0780 H 0 0 0 0 0 0 3.9671 3.0955 -1.9829 H 0 0 0 0 0 0 -1.1452 -0.1034 -1.4343 H 0 0 0 0 0 0 -1.4178 -2.5634 -1.5460 H 0 0 0 0 0 0 0.3492 -4.0543 -0.6206 H 0 0 0 0 0 0 2.3702 -3.0767 0.4221 H 0 0 0 0 0 0 2.7653 0.3448 1.4430 H 0 0 0 0 0 0 3.5411 -1.2322 1.3314 H 0 0 0 0 0 0 3.7057 -0.0771 0.0069 H 0 0 0 0 0 0 -6.4840 3.2896 -1.4704 H 0 0 0 0 0 0 -5.8440 1.8066 -2.1723 H 0 0 0 0 0 0 -8.0245 4.0348 1.6989 H 0 0 0 0 0 0 -7.8619 4.2436 -0.0328 H 0 0 0 0 0 0 -7.4715 2.6964 0.7274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 5 46 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 36 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 13 14 1 0 0 0 13 47 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 48 1 0 0 0 18 19 1 0 0 0 18 26 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 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 52 1 0 0 0 26 31 2 0 0 0 26 27 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 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC00995213 > -9.9487 > 7.05756e-05 > 1 $$$$ ZINC00996448 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.5038 -2.3237 0.6151 C 0 0 0 0 0 0 -1.1888 -1.5765 0.7046 C 0 0 0 0 0 0 -0.0866 -2.1597 1.3613 C 0 0 0 0 0 0 1.1341 -1.4632 1.4389 C 0 0 0 0 0 0 1.2582 -0.1849 0.8614 C 0 0 0 0 0 0 0.1588 0.4059 0.1997 C 0 0 0 0 0 0 -1.0615 -0.2971 0.1249 C 0 0 0 0 0 0 0.2370 1.6257 -0.3616 N 0 0 0 0 0 0 1.4127 2.4696 -0.5038 C 0 0 0 0 0 0 1.0447 3.8605 -0.9097 C 0 0 0 0 0 0 0.7207 4.2181 -2.1563 N 0 0 0 0 0 0 0.4061 5.5724 -2.0948 N 0 0 0 0 0 0 0.5483 5.9266 -0.8148 C 0 0 0 0 0 0 0.9403 4.8913 -0.0566 N 0 0 0 0 0 0 1.1637 4.8788 1.3384 C 0 0 0 0 0 0 0.3570 4.0783 2.1761 C 0 0 0 0 0 0 0.5773 4.0671 3.5668 C 0 0 0 0 0 0 1.6024 4.8554 4.1246 C 0 0 0 0 0 0 2.4103 5.6533 3.2912 C 0 0 0 0 0 0 2.1935 5.6643 1.8996 C 0 0 0 0 0 0 0.2196 7.5401 -0.2020 S 0 0 0 0 0 0 -1.4514 7.1806 0.4303 C 0 0 0 0 0 0 -2.1826 8.3788 1.0343 C 0 0 0 0 0 0 -3.2382 8.1865 1.6315 O 0 0 0 0 0 0 -1.6168 9.5841 0.8479 N 0 0 0 0 0 0 -2.0458 10.8713 1.2740 C 0 0 0 0 0 0 -2.9894 11.0806 2.3070 C 0 0 0 0 0 0 -3.3494 12.3884 2.6809 C 0 0 0 0 0 0 -2.7688 13.4977 2.0392 C 0 0 0 0 0 0 -1.8086 13.3066 1.0181 C 0 0 0 0 0 0 -1.4613 11.9905 0.6417 C 0 0 0 0 0 0 -1.1933 14.3764 0.3092 N 0 0 0 0 0 0 -1.0494 15.6620 0.6742 C 0 0 0 0 0 0 -1.4208 16.1347 1.7446 O 0 0 0 0 0 0 -0.3468 16.5624 -0.3325 C 0 0 0 0 0 0 -2.6154 -3.0210 1.4460 H 0 0 0 0 0 0 -3.3465 -1.6322 0.6425 H 0 0 0 0 0 0 -2.5527 -2.8886 -0.3161 H 0 0 0 0 0 0 -0.1713 -3.1413 1.8058 H 0 0 0 0 0 0 1.9787 -1.9106 1.9418 H 0 0 0 0 0 0 2.2068 0.3239 0.9357 H 0 0 0 0 0 0 -1.9107 0.1416 -0.3786 H 0 0 0 0 0 0 -0.5395 1.9196 -0.9399 H 0 0 0 0 0 0 1.9830 2.4994 0.4247 H 0 0 0 0 0 0 2.0676 2.0469 -1.2670 H 0 0 0 0 0 0 -0.4300 3.4667 1.7566 H 0 0 0 0 0 0 -0.0412 3.4525 4.2053 H 0 0 0 0 0 0 1.7692 4.8475 5.1926 H 0 0 0 0 0 0 3.1964 6.2581 3.7201 H 0 0 0 0 0 0 2.8168 6.2805 1.2671 H 0 0 0 0 0 0 -2.0591 6.7818 -0.3827 H 0 0 0 0 0 0 -1.3869 6.4006 1.1892 H 0 0 0 0 0 0 -0.7733 9.5500 0.2933 H 0 0 0 0 0 0 -3.4479 10.2557 2.8317 H 0 0 0 0 0 0 -4.0760 12.5419 3.4653 H 0 0 0 0 0 0 -3.0796 14.4862 2.3441 H 0 0 0 0 0 0 -0.7350 11.8361 -0.1425 H 0 0 0 0 0 0 -0.7689 14.1303 -0.5698 H 0 0 0 0 0 0 -0.3099 17.5874 0.0380 H 0 0 0 0 0 0 0.6762 16.2258 -0.4997 H 0 0 0 0 0 0 -0.8797 16.5655 -1.2832 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 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 21 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 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 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 29 56 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00996448 > 4.57968 > 7.3398e-05 > 1 $$$$ ZINC00998567 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.7689 -5.8963 -14.1482 C 0 0 0 0 0 0 3.1526 -5.5696 -12.9111 O 0 0 0 0 0 0 3.8461 -4.7722 -12.0273 C 0 0 0 0 0 0 5.1480 -4.2736 -12.2586 C 0 0 0 0 0 0 5.7759 -3.4662 -11.2935 C 0 0 0 0 0 0 5.1248 -3.1317 -10.0865 C 0 0 0 0 0 0 3.8190 -3.6375 -9.8337 C 0 0 0 0 0 0 3.2009 -4.4509 -10.8183 C 0 0 0 0 0 0 3.2112 -3.3515 -8.6267 O 0 0 0 0 0 0 1.8360 -3.6603 -8.4587 C 0 0 0 0 0 0 5.8669 -2.2684 -9.1453 C 0 0 0 0 0 0 5.2928 -1.4917 -8.2976 N 0 0 0 0 0 0 6.0863 -0.7843 -7.4584 N 0 0 0 0 0 0 5.6225 0.0578 -6.5227 C 0 0 0 0 0 0 4.4280 0.2994 -6.3548 O 0 0 0 0 0 0 6.6665 0.6986 -5.6106 C 0 0 0 0 0 0 6.9697 -0.2970 -4.1214 S 0 0 0 0 0 0 5.4112 0.0032 -3.3599 C 0 0 0 0 0 0 5.0096 1.2180 -2.9797 N 0 0 0 0 0 0 3.7393 1.0477 -2.4830 N 0 0 0 0 0 0 3.4884 -0.2592 -2.5934 C 0 0 0 0 0 0 4.5122 -0.9710 -3.1144 N 0 0 0 0 0 0 4.6222 -2.4016 -3.3636 C 0 0 0 0 0 0 4.3084 -2.7749 -4.7975 C 0 0 0 0 0 0 5.0606 -3.5982 -5.5424 C 0 0 0 0 0 0 2.1831 -0.8673 -2.1829 C 0 0 0 0 0 0 2.2986 -1.6626 -0.9730 N 0 0 0 0 0 0 2.8511 -1.3314 0.2519 C 0 0 0 0 0 0 3.4928 -0.2095 0.8084 C 0 0 0 0 0 0 3.9344 -0.2752 2.1446 C 0 0 0 0 0 0 3.7292 -1.4499 2.9000 C 0 0 0 0 0 0 3.0812 -2.5656 2.3268 C 0 0 0 0 0 0 2.6318 -2.5167 0.9890 C 0 0 0 0 0 0 1.9789 -3.4501 0.2032 N 0 0 0 0 0 0 1.7727 -2.9198 -0.9632 N 0 0 0 0 0 0 3.9848 -5.0023 -14.7348 H 0 0 0 0 0 0 4.6891 -6.4624 -13.9980 H 0 0 0 0 0 0 3.0920 -6.5184 -14.7338 H 0 0 0 0 0 0 5.6860 -4.4940 -13.1678 H 0 0 0 0 0 0 6.7687 -3.0918 -11.4967 H 0 0 0 0 0 0 2.2148 -4.8605 -10.6666 H 0 0 0 0 0 0 1.2247 -3.2092 -9.2417 H 0 0 0 0 0 0 1.6690 -4.7378 -8.4412 H 0 0 0 0 0 0 1.4956 -3.2596 -7.5039 H 0 0 0 0 0 0 6.9561 -2.2953 -9.2016 H 0 0 0 0 0 0 7.0759 -0.9634 -7.5219 H 0 0 0 0 0 0 6.3318 1.6971 -5.3267 H 0 0 0 0 0 0 7.6041 0.8266 -6.1503 H 0 0 0 0 0 0 5.6294 -2.7264 -3.0991 H 0 0 0 0 0 0 3.9469 -2.9425 -2.7040 H 0 0 0 0 0 0 3.4183 -2.3416 -5.2342 H 0 0 0 0 0 0 4.7831 -3.8218 -6.5628 H 0 0 0 0 0 0 5.9576 -4.0558 -5.1523 H 0 0 0 0 0 0 1.8010 -1.4800 -3.0005 H 0 0 0 0 0 0 1.4546 -0.0759 -2.0050 H 0 0 0 0 0 0 3.6498 0.6870 0.2253 H 0 0 0 0 0 0 4.4314 0.5754 2.5894 H 0 0 0 0 0 0 4.0694 -1.4961 3.9242 H 0 0 0 0 0 0 2.9245 -3.4617 2.9085 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 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 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 35 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 M END > ZINC00998567 > 13.2514 > 8.08377e-05 > 1 $$$$ ZINC00998596 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.3114 1.5094 -0.3047 C 0 0 0 0 0 0 -0.1046 2.8376 0.2873 C 0 0 0 0 0 0 -1.2488 2.9452 1.0961 C 0 0 0 0 0 0 -1.5809 4.2051 1.6197 C 0 0 0 0 0 0 -0.7581 5.3032 1.3157 C 0 0 0 0 0 0 0.3731 5.1047 0.4963 C 0 0 0 0 0 0 0.6845 3.8870 -0.0023 N 0 0 0 0 0 0 1.2364 6.2601 0.1783 C 0 0 0 0 0 0 2.2855 6.1768 -0.5635 N 0 0 0 0 0 0 2.9923 7.3171 -0.7762 N 0 0 0 0 0 0 4.1132 7.3951 -1.5097 C 0 0 0 0 0 0 4.6235 6.4314 -2.0763 O 0 0 0 0 0 0 4.7601 8.7734 -1.6378 C 0 0 0 0 0 0 4.2962 9.9525 -0.3216 S 0 0 0 0 0 0 5.3585 11.2868 -0.7706 C 0 0 0 0 0 0 5.9045 11.4384 -1.9791 N 0 0 0 0 0 0 6.6527 12.5910 -1.9062 N 0 0 0 0 0 0 6.4855 13.0423 -0.6631 C 0 0 0 0 0 0 5.6878 12.2634 0.0985 N 0 0 0 0 0 0 5.2879 12.4233 1.4896 C 0 0 0 0 0 0 6.0907 11.5412 2.4258 C 0 0 0 0 0 0 6.8978 12.0008 3.3936 C 0 0 0 0 0 0 7.1428 14.2841 -0.1479 C 0 0 0 0 0 0 8.1654 14.0086 0.8497 N 0 0 0 0 0 0 8.8728 14.8852 1.5922 C 0 0 0 0 0 0 8.6274 16.2726 1.4793 C 0 0 0 0 0 0 9.3514 17.1954 2.2553 C 0 0 0 0 0 0 10.3311 16.7435 3.1559 C 0 0 0 0 0 0 10.5920 15.3649 3.2812 C 0 0 0 0 0 0 9.8669 14.4251 2.4994 C 0 0 0 0 0 0 10.1605 13.0466 2.6509 C 0 0 0 0 0 0 11.1469 12.6155 3.5589 C 0 0 0 0 0 0 11.8561 13.5551 4.3282 C 0 0 0 0 0 0 11.5792 14.9273 4.1889 C 0 0 0 0 0 0 0.8851 1.6562 -1.2206 H 0 0 0 0 0 0 0.9330 0.9628 0.4041 H 0 0 0 0 0 0 -0.5606 0.9017 -0.5449 H 0 0 0 0 0 0 -1.8599 2.0810 1.3122 H 0 0 0 0 0 0 -2.4532 4.3273 2.2450 H 0 0 0 0 0 0 -0.9973 6.2800 1.7085 H 0 0 0 0 0 0 0.9518 7.2230 0.6040 H 0 0 0 0 0 0 2.6551 8.1579 -0.3307 H 0 0 0 0 0 0 5.8432 8.6446 -1.6350 H 0 0 0 0 0 0 4.4910 9.1869 -2.6101 H 0 0 0 0 0 0 5.3883 13.4692 1.7798 H 0 0 0 0 0 0 4.2297 12.1774 1.5836 H 0 0 0 0 0 0 5.9887 10.4736 2.2867 H 0 0 0 0 0 0 7.0298 13.0610 3.5616 H 0 0 0 0 0 0 7.4443 11.3234 4.0339 H 0 0 0 0 0 0 7.5960 14.8132 -0.9878 H 0 0 0 0 0 0 6.3768 14.9405 0.2658 H 0 0 0 0 0 0 8.4247 13.0356 0.9221 H 0 0 0 0 0 0 7.8836 16.6531 0.7962 H 0 0 0 0 0 0 9.1546 18.2530 2.1580 H 0 0 0 0 0 0 10.8822 17.4602 3.7477 H 0 0 0 0 0 0 9.6369 12.2986 2.0767 H 0 0 0 0 0 0 11.3607 11.5615 3.6632 H 0 0 0 0 0 0 12.6141 13.2241 5.0236 H 0 0 0 0 0 0 12.1303 15.6425 4.7822 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 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 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 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 13 44 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 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC00998596 > -14.3691 > 8.68199e-05 > 1 $$$$ ZINC01001407 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -5.3910 -1.3688 -3.0442 C 0 0 0 0 0 0 -4.4926 -1.0790 -4.2624 C 0 0 1 0 0 0 -4.3754 -2.0021 -4.8302 H 0 0 0 0 0 0 -5.1634 -0.1029 -5.2441 C 0 0 0 0 0 0 -6.3863 -0.1065 -5.3848 O 0 0 0 0 0 0 -4.3526 0.7204 -5.9264 N 0 0 0 0 0 0 -4.7703 1.6320 -6.8373 N 0 0 0 0 0 0 -3.8701 2.3594 -7.3959 C 0 0 0 0 0 0 -4.2020 3.3836 -8.3989 C 0 0 0 0 0 0 -5.5333 3.6249 -8.8031 C 0 0 0 0 0 0 -5.8216 4.6128 -9.7647 C 0 0 0 0 0 0 -4.7890 5.3843 -10.3484 C 0 0 0 0 0 0 -3.4577 5.1353 -9.9383 C 0 0 0 0 0 0 -3.1677 4.1484 -8.9758 C 0 0 0 0 0 0 -5.0671 6.3372 -11.2761 N 0 0 0 0 0 0 -4.0450 6.9352 -12.1320 C 0 0 0 0 0 0 -6.4170 6.8468 -11.5072 C 0 0 0 0 0 0 -2.8340 -0.5213 -3.7216 S 0 0 0 0 0 0 -2.1911 -2.0475 -3.1172 C 0 0 0 0 0 0 -2.3882 -3.2287 -3.7078 N 0 0 0 0 0 0 -1.7217 -4.1484 -2.9301 N 0 0 0 0 0 0 -1.1651 -3.4395 -1.9479 C 0 0 0 0 0 0 -1.4331 -2.1193 -2.0051 N 0 0 0 0 0 0 -1.0183 -1.0527 -1.1065 C 0 0 0 0 0 0 0.2803 -0.4075 -1.5463 C 0 0 0 0 0 0 0.3974 0.8752 -1.9209 C 0 0 0 0 0 0 -0.3520 -4.0503 -0.8526 C 0 0 0 0 0 0 -1.1341 -4.2819 0.3520 N 0 0 0 0 0 0 -0.6874 -4.6903 1.5530 C 0 0 0 0 0 0 0.6905 -4.8510 1.8223 C 0 0 0 0 0 0 1.1200 -5.2795 3.0936 C 0 0 0 0 0 0 0.1776 -5.5502 4.1038 C 0 0 0 0 0 0 -1.1961 -5.3920 3.8401 C 0 0 0 0 0 0 -1.6262 -4.9637 2.5691 C 0 0 0 0 0 0 -5.5478 -0.4701 -2.4471 H 0 0 0 0 0 0 -6.3714 -1.7350 -3.3524 H 0 0 0 0 0 0 -4.9553 -2.1315 -2.3996 H 0 0 0 0 0 0 -3.3614 0.6791 -5.7381 H 0 0 0 0 0 0 -2.8191 2.2297 -7.1322 H 0 0 0 0 0 0 -6.3459 3.0515 -8.3792 H 0 0 0 0 0 0 -6.8524 4.7552 -10.0498 H 0 0 0 0 0 0 -2.6368 5.7040 -10.3466 H 0 0 0 0 0 0 -2.1405 3.9866 -8.6839 H 0 0 0 0 0 0 -3.3636 6.1732 -12.5130 H 0 0 0 0 0 0 -4.4781 7.4354 -12.9991 H 0 0 0 0 0 0 -3.4636 7.6709 -11.5750 H 0 0 0 0 0 0 -6.9304 7.0281 -10.5619 H 0 0 0 0 0 0 -6.4112 7.7919 -12.0516 H 0 0 0 0 0 0 -7.0018 6.1296 -12.0846 H 0 0 0 0 0 0 -0.9008 -1.4527 -0.0988 H 0 0 0 0 0 0 -1.8139 -0.3089 -1.0477 H 0 0 0 0 0 0 1.1565 -1.0405 -1.5515 H 0 0 0 0 0 0 1.3511 1.2820 -2.2249 H 0 0 0 0 0 0 -0.4558 1.5388 -1.9313 H 0 0 0 0 0 0 0.0541 -4.9993 -1.2062 H 0 0 0 0 0 0 0.4962 -3.4006 -0.6362 H 0 0 0 0 0 0 -2.1309 -4.3313 0.1894 H 0 0 0 0 0 0 1.4346 -4.6534 1.0661 H 0 0 0 0 0 0 2.1745 -5.4018 3.2928 H 0 0 0 0 0 0 0.5077 -5.8797 5.0788 H 0 0 0 0 0 0 -1.9219 -5.5995 4.6127 H 0 0 0 0 0 0 -2.6844 -4.8477 2.3861 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 18 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 2 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 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 17 1 0 0 0 16 44 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 17 49 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 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 M END > ZINC01001407 > 2_S_18_4_1_3 > 3.86721 > 0.000115358 > 1 > 2_S_18_4_1_3 $$$$ ZINC01013950 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -7.7505 0.8167 -2.6824 C 0 0 0 0 0 0 -6.4753 0.9478 -3.2933 O 0 0 0 0 0 0 -6.4080 0.3758 -4.5987 C 0 0 2 0 0 0 -7.3452 0.5508 -5.1314 H 0 0 0 0 0 0 -6.1374 -1.1332 -4.5731 C 0 0 0 0 0 0 -5.7832 -1.7942 -3.3732 C 0 0 0 0 0 0 -5.5277 -3.1787 -3.3651 C 0 0 0 0 0 0 -5.6175 -3.9165 -4.5602 C 0 0 0 0 0 0 -5.9669 -3.2689 -5.7606 C 0 0 0 0 0 0 -6.2288 -1.8846 -5.7660 C 0 0 0 0 0 0 -5.3010 1.1091 -5.3763 C 0 0 0 0 0 0 -5.5875 1.8547 -6.3128 O 0 0 0 0 0 0 -4.0450 0.8747 -4.9734 N 0 0 0 0 0 0 -2.9213 1.3822 -5.5495 N 0 0 0 0 0 0 -1.7853 0.8461 -5.2593 C 0 0 0 0 0 0 -1.6387 -0.3748 -4.4522 C 0 0 0 0 0 0 -0.9957 -0.3167 -3.2002 C 0 0 0 0 0 0 -0.9667 -1.4539 -2.3711 C 0 0 0 0 0 0 -1.5630 -2.6618 -2.7964 C 0 0 0 0 0 0 -2.1443 -2.7388 -4.0772 C 0 0 0 0 0 0 -2.1906 -1.5963 -4.8982 C 0 0 0 0 0 0 -1.6329 -3.8166 -1.8880 C 0 0 0 0 0 0 -2.2721 -3.8112 -0.7684 N 0 0 0 0 0 0 -3.0366 -2.7277 -0.4624 N 0 0 0 0 0 0 -3.5181 -2.4319 0.7523 C 0 0 0 0 0 0 -3.3476 -3.1416 1.7433 O 0 0 0 0 0 0 -4.3123 -1.1185 0.8629 C 0 0 1 0 0 0 -4.5063 -0.9484 1.9241 H 0 0 0 0 0 0 -3.4863 0.0559 0.3250 C 0 0 0 0 0 0 -3.8477 0.7191 -0.8715 C 0 0 0 0 0 0 -3.0751 1.7899 -1.3599 C 0 0 0 0 0 0 -1.9274 2.2050 -0.6591 C 0 0 0 0 0 0 -1.5569 1.5509 0.5314 C 0 0 0 0 0 0 -2.3346 0.4839 1.0225 C 0 0 0 0 0 0 -5.5439 -1.2943 0.1643 O 0 0 0 0 0 0 -6.5879 -0.4556 0.6369 C 0 0 0 0 0 0 -8.5167 1.3397 -3.2563 H 0 0 0 0 0 0 -8.0464 -0.2279 -2.5792 H 0 0 0 0 0 0 -7.7238 1.2588 -1.6868 H 0 0 0 0 0 0 -5.7219 -1.2505 -2.4436 H 0 0 0 0 0 0 -5.2691 -3.6744 -2.4392 H 0 0 0 0 0 0 -5.4263 -4.9803 -4.5541 H 0 0 0 0 0 0 -6.0410 -3.8351 -6.6782 H 0 0 0 0 0 0 -6.4980 -1.3964 -6.6928 H 0 0 0 0 0 0 -3.9048 0.2174 -4.2207 H 0 0 0 0 0 0 -0.8762 1.3205 -5.6305 H 0 0 0 0 0 0 -0.5702 0.6120 -2.8463 H 0 0 0 0 0 0 -0.5163 -1.3872 -1.3898 H 0 0 0 0 0 0 -2.6050 -3.6568 -4.4146 H 0 0 0 0 0 0 -2.6842 -1.6498 -5.8593 H 0 0 0 0 0 0 -1.1117 -4.7273 -2.1851 H 0 0 0 0 0 0 -3.1938 -2.0654 -1.2074 H 0 0 0 0 0 0 -4.7309 0.4262 -1.4172 H 0 0 0 0 0 0 -3.3684 2.2962 -2.2697 H 0 0 0 0 0 0 -1.3364 3.0301 -1.0307 H 0 0 0 0 0 0 -0.6786 1.8718 1.0732 H 0 0 0 0 0 0 -2.0428 -0.0112 1.9387 H 0 0 0 0 0 0 -6.8247 -0.6727 1.6794 H 0 0 0 0 0 0 -6.3309 0.6008 0.5518 H 0 0 0 0 0 0 -7.4890 -0.6310 0.0497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 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 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 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 27 35 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01013950 > 3_R_2_11_5_4 > 27_R_35_25_29_28 > 69.0624 > 8.30582e-05 > 1 > 3_R_2_11_5_4 > 27_R_35_25_29_28 $$$$ ZINC01020873 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -1.8996 6.8436 1.1842 C 0 0 0 0 0 0 -3.0037 7.8825 1.2284 C 0 0 0 0 0 0 -2.6725 9.2532 1.2639 C 0 0 0 0 0 0 -3.6873 10.2263 1.3048 C 0 0 0 0 0 0 -5.0367 9.8301 1.3101 C 0 0 0 0 0 0 -5.3721 8.4631 1.2748 C 0 0 0 0 0 0 -4.3570 7.4741 1.2335 C 0 0 0 0 0 0 -4.6063 6.1191 1.1975 O 0 0 0 0 0 0 -5.9642 5.6780 1.2000 C 0 0 0 0 0 0 -6.0050 4.1487 1.1553 C 0 0 0 0 0 0 -7.0916 3.5742 1.1230 O 0 0 0 0 0 0 -4.8081 3.5368 1.1504 N 0 0 0 0 0 0 -4.4702 2.1551 1.1064 C 0 0 0 0 0 0 -5.4128 1.1044 1.2234 C 0 0 0 0 0 0 -5.0056 -0.2462 1.1805 C 0 0 0 0 0 0 -3.6331 -0.5469 1.0154 C 0 0 0 0 0 0 -2.6871 0.4914 0.8959 C 0 0 0 0 0 0 -3.1061 1.8334 0.9496 C 0 0 0 0 0 0 -1.3547 0.2126 0.7383 O 0 0 0 0 0 0 -1.0003 -0.5201 -0.3644 C 0 0 0 0 0 0 -0.4011 -1.7832 -0.2122 C 0 0 0 0 0 0 -0.0475 -2.5086 -1.3633 C 0 0 0 0 0 0 -0.3061 -1.9390 -2.6219 C 0 0 0 0 0 0 -0.8732 -0.7277 -2.7805 N 0 0 0 0 0 0 -1.2126 -0.0385 -1.6727 C 0 0 0 0 0 0 -6.0288 -1.2269 1.2984 N 0 0 0 0 0 0 -5.9613 -2.5664 1.3807 C 0 0 0 0 0 0 -4.9225 -3.2238 1.3737 O 0 0 0 0 0 0 -7.3077 -3.2851 1.4975 C 0 0 0 0 0 0 -8.3596 -2.3200 1.5101 O 0 0 0 0 0 0 -9.6604 -2.7638 1.6039 C 0 0 0 0 0 0 -10.0239 -4.1306 1.6997 C 0 0 0 0 0 0 -11.3783 -4.5042 1.7926 C 0 0 0 0 0 0 -12.3836 -3.5206 1.7911 C 0 0 0 0 0 0 -12.0331 -2.1615 1.6965 C 0 0 0 0 0 0 -10.6777 -1.7826 1.6032 C 0 0 0 0 0 0 -10.3121 -0.3135 1.5012 C 0 0 0 0 0 0 -1.9892 6.2375 0.2826 H 0 0 0 0 0 0 -0.9125 7.3062 1.1855 H 0 0 0 0 0 0 -1.9671 6.1856 2.0508 H 0 0 0 0 0 0 -1.6383 9.5658 1.2599 H 0 0 0 0 0 0 -3.4304 11.2756 1.3318 H 0 0 0 0 0 0 -5.8173 10.5764 1.3414 H 0 0 0 0 0 0 -6.4192 8.2028 1.2802 H 0 0 0 0 0 0 -6.4977 6.0653 0.3307 H 0 0 0 0 0 0 -6.4777 6.0127 2.1025 H 0 0 0 0 0 0 -4.0414 4.1954 1.1568 H 0 0 0 0 0 0 -6.4623 1.3157 1.3552 H 0 0 0 0 0 0 -3.2775 -1.5644 0.9734 H 0 0 0 0 0 0 -2.3633 2.6126 0.8627 H 0 0 0 0 0 0 -0.2210 -2.1889 0.7724 H 0 0 0 0 0 0 0.4093 -3.4837 -1.2847 H 0 0 0 0 0 0 -0.0479 -2.4699 -3.5263 H 0 0 0 0 0 0 -1.6658 0.9287 -1.8338 H 0 0 0 0 0 0 -6.9803 -0.8873 1.3406 H 0 0 0 0 0 0 -7.4150 -3.9631 0.6496 H 0 0 0 0 0 0 -7.3107 -3.8721 2.4170 H 0 0 0 0 0 0 -9.2836 -4.9156 1.7044 H 0 0 0 0 0 0 -11.6459 -5.5483 1.8652 H 0 0 0 0 0 0 -13.4229 -3.8077 1.8623 H 0 0 0 0 0 0 -12.8109 -1.4116 1.6958 H 0 0 0 0 0 0 -9.7692 -0.1230 0.5751 H 0 0 0 0 0 0 -11.1968 0.3232 1.5121 H 0 0 0 0 0 0 -9.6758 -0.0238 2.3377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 50 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 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01020873 > -9.67423 > 6.93466e-05 > 1 $$$$ ZINC01022771 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.7830 3.0831 3.9424 C 0 0 0 0 0 0 3.7908 4.1698 2.8597 C 0 0 0 0 0 0 2.4186 4.3607 2.2002 C 0 0 0 0 0 0 2.5116 5.6892 0.9258 S 0 0 0 0 0 0 3.4787 5.2922 -0.1060 O 0 0 0 0 0 0 2.7633 6.8905 1.7323 O 0 0 0 0 0 0 0.8924 5.8569 0.2134 C 0 0 0 0 0 0 -0.0849 4.8463 -0.0982 C 0 0 0 0 0 0 0.1231 3.4457 -0.3148 C 0 0 0 0 0 0 1.3868 2.8567 -0.5498 C 0 0 0 0 0 0 1.4992 1.4652 -0.7320 C 0 0 0 0 0 0 0.3500 0.6550 -0.7117 C 0 0 0 0 0 0 -0.9169 1.2445 -0.5493 C 0 0 0 0 0 0 -1.0319 2.6402 -0.3798 C 0 0 0 0 0 0 -2.3038 3.2257 -0.3133 C 0 0 0 0 0 0 -2.5293 4.6160 -0.2460 C 0 0 0 0 0 0 -1.3710 5.4046 -0.1478 N 0 0 0 0 0 0 -1.1920 6.7909 -0.0757 C 0 0 0 0 0 0 0.1685 7.0661 -0.0269 C 0 0 0 0 0 0 0.8956 8.6754 -0.1287 S 0 0 0 0 0 0 2.3206 8.5356 -0.4408 O 0 0 0 0 0 0 0.0915 9.4824 -1.0585 O 0 0 0 0 0 0 0.7201 9.4221 1.5355 C 0 0 0 0 0 0 1.3124 10.8364 1.5454 C 0 0 0 0 0 0 1.1904 11.5202 2.9129 C 0 0 0 0 0 0 -2.3911 7.6717 0.0028 C 0 0 0 0 0 0 -3.3642 7.3159 0.6670 O 0 0 0 0 0 0 -2.3885 8.8148 -0.6907 N 0 0 0 0 0 0 -3.4085 9.7043 -0.7114 N 0 0 0 0 0 0 -3.1852 10.8174 -1.3149 C 0 0 0 0 0 0 -4.2006 11.8774 -1.4129 C 0 0 0 0 0 0 -5.4884 11.7284 -0.8465 C 0 0 0 0 0 0 -6.4399 12.7617 -0.9558 C 0 0 0 0 0 0 -6.1129 13.9525 -1.6318 C 0 0 0 0 0 0 -4.8336 14.1092 -2.1982 C 0 0 0 0 0 0 -3.8820 13.0757 -2.0888 C 0 0 0 0 0 0 4.7730 2.9750 4.3869 H 0 0 0 0 0 0 3.0865 3.3270 4.7450 H 0 0 0 0 0 0 3.4993 2.1141 3.5306 H 0 0 0 0 0 0 4.5269 3.9180 2.0943 H 0 0 0 0 0 0 4.1208 5.1155 3.2930 H 0 0 0 0 0 0 1.6733 4.6678 2.9312 H 0 0 0 0 0 0 2.0855 3.4312 1.7575 H 0 0 0 0 0 0 2.2898 3.4291 -0.6281 H 0 0 0 0 0 0 2.4705 1.0218 -0.9015 H 0 0 0 0 0 0 0.4372 -0.4127 -0.8549 H 0 0 0 0 0 0 -1.7988 0.6208 -0.5812 H 0 0 0 0 0 0 -3.1724 2.5859 -0.3752 H 0 0 0 0 0 0 -3.5124 5.0647 -0.2574 H 0 0 0 0 0 0 -0.3365 9.4299 1.7962 H 0 0 0 0 0 0 1.2481 8.7822 2.2413 H 0 0 0 0 0 0 2.3631 10.7870 1.2536 H 0 0 0 0 0 0 0.8166 11.4442 0.7871 H 0 0 0 0 0 0 1.7146 10.9561 3.6850 H 0 0 0 0 0 0 1.6244 12.5203 2.8845 H 0 0 0 0 0 0 0.1480 11.6208 3.2162 H 0 0 0 0 0 0 -1.5258 9.1205 -1.1473 H 0 0 0 0 0 0 -2.2131 11.0047 -1.7762 H 0 0 0 0 0 0 -5.7541 10.8197 -0.3242 H 0 0 0 0 0 0 -7.4209 12.6387 -0.5200 H 0 0 0 0 0 0 -6.8430 14.7449 -1.7155 H 0 0 0 0 0 0 -4.5815 15.0228 -2.7172 H 0 0 0 0 0 0 -2.9040 13.2106 -2.5285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 17 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 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 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 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC01022771 > -34.9038 > 0.000142246 > 1 $$$$ ZINC01040007 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -5.6655 -8.2342 1.5021 C 0 0 0 0 0 0 -5.3731 -7.9886 0.0144 C 0 0 0 0 0 0 -6.6481 -7.6340 -0.7650 C 0 0 0 0 0 0 -4.2923 -6.9329 -0.1746 C 0 0 0 0 0 0 -3.0706 -7.2736 -0.7907 C 0 0 0 0 0 0 -2.0654 -6.3040 -0.9709 C 0 0 0 0 0 0 -2.2712 -4.9714 -0.5404 C 0 0 0 0 0 0 -3.4914 -4.6366 0.0838 C 0 0 0 0 0 0 -4.4954 -5.6072 0.2631 C 0 0 0 0 0 0 -1.3055 -3.9365 -0.6703 N 0 0 0 0 0 0 -0.1841 -3.8815 -1.4105 C 0 0 0 0 0 0 0.2105 -4.7793 -2.1498 O 0 0 0 0 0 0 0.6362 -2.5950 -1.3097 C 0 0 0 0 0 0 -0.1950 -1.2201 -0.4372 S 0 0 0 0 0 0 1.0666 0.0044 -0.5789 C 0 0 0 0 0 0 2.2682 -0.2009 -1.1226 N 0 0 0 0 0 0 2.9340 0.9984 -1.0180 N 0 0 0 0 0 0 2.0778 1.8283 -0.4201 C 0 0 0 0 0 0 0.8866 1.2616 -0.1293 N 0 0 0 0 0 0 -0.2900 1.8281 0.5111 C 0 0 0 0 0 0 2.4140 3.2528 -0.1036 C 0 0 0 0 0 0 2.5811 3.4820 1.6926 S 0 0 0 0 0 0 3.0196 5.2523 1.7377 C 0 0 0 0 0 0 3.2333 5.8265 3.1406 C 0 0 0 0 0 0 3.2246 7.0458 3.2855 O 0 0 0 0 0 0 3.4161 4.9338 4.1291 N 0 0 0 0 0 0 3.6376 5.1335 5.5191 C 0 0 0 0 0 0 3.5311 4.0003 6.3543 C 0 0 0 0 0 0 3.7472 4.1091 7.7417 C 0 0 0 0 0 0 4.0780 5.3542 8.3078 C 0 0 0 0 0 0 4.1952 6.4885 7.4832 C 0 0 0 0 0 0 3.9795 6.3815 6.0954 C 0 0 0 0 0 0 -4.7595 -8.5293 2.0325 H 0 0 0 0 0 0 -6.0591 -7.3422 1.9896 H 0 0 0 0 0 0 -6.3970 -9.0320 1.6322 H 0 0 0 0 0 0 -4.9961 -8.9262 -0.3974 H 0 0 0 0 0 0 -6.4318 -7.5074 -1.8264 H 0 0 0 0 0 0 -7.3963 -8.4217 -0.6740 H 0 0 0 0 0 0 -7.0976 -6.7081 -0.4060 H 0 0 0 0 0 0 -2.8920 -8.2836 -1.1297 H 0 0 0 0 0 0 -1.1422 -6.6121 -1.4376 H 0 0 0 0 0 0 -3.6725 -3.6290 0.4276 H 0 0 0 0 0 0 -5.4241 -5.3292 0.7389 H 0 0 0 0 0 0 -1.4975 -3.0816 -0.1694 H 0 0 0 0 0 0 0.8924 -2.2741 -2.3202 H 0 0 0 0 0 0 1.5728 -2.8307 -0.8032 H 0 0 0 0 0 0 -0.3752 1.4350 1.5245 H 0 0 0 0 0 0 -0.2281 2.9144 0.5579 H 0 0 0 0 0 0 -1.1840 1.5574 -0.0513 H 0 0 0 0 0 0 3.3527 3.5165 -0.5928 H 0 0 0 0 0 0 1.6426 3.9103 -0.5044 H 0 0 0 0 0 0 3.9324 5.4110 1.1628 H 0 0 0 0 0 0 2.2314 5.8259 1.2490 H 0 0 0 0 0 0 3.3345 3.9742 3.8246 H 0 0 0 0 0 0 3.2788 3.0353 5.9394 H 0 0 0 0 0 0 3.6598 3.2363 8.3723 H 0 0 0 0 0 0 4.2445 5.4393 9.3721 H 0 0 0 0 0 0 4.4537 7.4453 7.9133 H 0 0 0 0 0 0 4.0892 7.2724 5.4960 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 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 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 14 1 0 0 0 13 45 1 0 0 0 13 46 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 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC01040007 > -10.8413 > 6.52442e-05 > 1 $$$$ ZINC01040937 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -7.2922 8.3210 4.5203 C 0 0 0 0 0 0 -6.3692 7.5659 3.5743 C 0 0 0 0 0 0 -5.6443 8.1981 2.8098 O 0 0 0 0 0 0 -6.4136 6.2259 3.6622 N 0 0 0 0 0 0 -5.6597 5.2612 2.9427 C 0 0 0 0 0 0 -5.1022 5.5050 1.6628 C 0 0 0 0 0 0 -4.3456 4.5071 1.0165 C 0 0 0 0 0 0 -4.1444 3.2649 1.6483 C 0 0 0 0 0 0 -4.7294 2.9965 2.8999 C 0 0 0 0 0 0 -5.4917 3.9927 3.5412 C 0 0 0 0 0 0 -3.0798 2.0391 0.8840 S 0 0 0 0 0 0 -3.3982 0.7122 1.4349 O 0 0 0 0 0 0 -3.0573 2.2564 -0.5708 O 0 0 0 0 0 0 -1.4701 2.3847 1.4211 N 0 0 0 0 0 0 -1.0002 3.5806 1.8971 C 0 0 0 0 0 0 0.1441 3.9847 1.3744 N 0 0 0 0 0 0 0.6491 5.1553 1.8070 C 0 0 0 0 0 0 -0.0281 5.9107 2.7763 C 0 0 0 0 0 0 -1.2183 5.3766 3.2860 C 0 0 0 0 0 0 -1.6709 4.1889 2.8584 N 0 0 0 0 0 0 -2.0656 6.0772 4.2714 C 0 0 0 0 0 0 -2.2238 7.4789 4.2218 C 0 0 0 0 0 0 -3.0570 8.1511 5.1376 C 0 0 0 0 0 0 -3.7542 7.4284 6.1358 C 0 0 0 0 0 0 -3.5899 6.0317 6.1959 C 0 0 0 0 0 0 -2.7567 5.3652 5.2763 C 0 0 0 0 0 0 -4.6056 7.9995 7.0557 O 0 0 0 0 0 0 -4.7222 9.4153 7.0657 C 0 0 0 0 0 0 1.9283 5.5895 1.2025 C 0 0 0 0 0 0 2.8356 6.4016 1.9201 C 0 0 0 0 0 0 4.0505 6.8269 1.3457 C 0 0 0 0 0 0 4.3894 6.4469 0.0248 C 0 0 0 0 0 0 3.4902 5.6381 -0.6946 C 0 0 0 0 0 0 2.2782 5.2154 -0.1148 C 0 0 0 0 0 0 5.5510 6.8148 -0.6170 O 0 0 0 0 0 0 6.4807 7.6226 0.0896 C 0 0 0 0 0 0 -7.0856 8.0482 5.5553 H 0 0 0 0 0 0 -7.1448 9.3962 4.4161 H 0 0 0 0 0 0 -8.3350 8.0973 4.2962 H 0 0 0 0 0 0 -6.9968 5.8640 4.3990 H 0 0 0 0 0 0 -5.2341 6.4545 1.1651 H 0 0 0 0 0 0 -3.8950 4.6970 0.0534 H 0 0 0 0 0 0 -4.5618 2.0391 3.3711 H 0 0 0 0 0 0 -5.9148 3.7824 4.5124 H 0 0 0 0 0 0 -0.8040 1.9663 0.7989 H 0 0 0 0 0 0 0.3426 6.8655 3.1149 H 0 0 0 0 0 0 -1.7247 8.0458 3.4503 H 0 0 0 0 0 0 -3.1604 9.2204 5.0353 H 0 0 0 0 0 0 -4.1143 5.4651 6.9510 H 0 0 0 0 0 0 -2.6543 4.2909 5.3275 H 0 0 0 0 0 0 -3.7601 9.8928 7.2565 H 0 0 0 0 0 0 -5.1303 9.7898 6.1260 H 0 0 0 0 0 0 -5.4029 9.7149 7.8623 H 0 0 0 0 0 0 2.6064 6.6960 2.9330 H 0 0 0 0 0 0 4.7065 7.4427 1.9415 H 0 0 0 0 0 0 3.7341 5.3382 -1.7034 H 0 0 0 0 0 0 1.6052 4.5954 -0.6894 H 0 0 0 0 0 0 6.0448 8.5838 0.3651 H 0 0 0 0 0 0 6.8452 7.1195 0.9862 H 0 0 0 0 0 0 7.3413 7.8223 -0.5486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 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 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 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 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 46 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 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 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01040937 > -128.545 > 7.32017e-05 > 1 $$$$ ZINC01040942 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.5844 2.6609 10.9561 C 0 0 0 0 0 0 -1.7692 3.7039 10.3374 N 0 0 0 0 0 0 -1.2651 4.7063 11.2734 C 0 0 0 0 0 0 -1.5098 3.7416 9.0044 C 0 0 0 0 0 0 -1.7524 2.6172 8.1821 C 0 0 0 0 0 0 -1.4814 2.6595 6.8003 C 0 0 0 0 0 0 -0.9603 3.8218 6.1895 C 0 0 0 0 0 0 -0.7210 4.9441 7.0128 C 0 0 0 0 0 0 -0.9899 4.9072 8.3955 C 0 0 0 0 0 0 -0.6653 3.8593 4.7395 C 0 0 0 0 0 0 0.3408 4.6677 4.1896 C 0 0 0 0 0 0 0.5114 4.6214 2.7995 C 0 0 0 0 0 0 -0.2672 3.8323 2.0440 N 0 0 0 0 0 0 -1.1799 3.0965 2.6509 C 0 0 0 0 0 0 -1.4139 3.0654 3.9517 N 0 0 0 0 0 0 -1.9687 2.2592 1.9069 N 0 0 0 0 0 0 -1.8473 1.8364 0.2390 S 0 0 0 0 0 0 -2.3943 2.9704 -0.5229 O 0 0 0 0 0 0 -2.4635 0.5033 0.1483 O 0 0 0 0 0 0 -0.0866 1.6760 -0.0646 C 0 0 0 0 0 0 0.5973 2.6679 -0.7939 C 0 0 0 0 0 0 1.9871 2.5537 -0.9947 C 0 0 0 0 0 0 2.6834 1.4423 -0.4766 C 0 0 0 0 0 0 1.9923 0.4446 0.2420 C 0 0 0 0 0 0 0.6033 0.5617 0.4497 C 0 0 0 0 0 0 4.0034 1.3351 -0.6662 N 0 0 0 0 0 0 1.5455 5.3977 2.0832 C 0 0 0 0 0 0 2.7872 5.6915 2.6892 C 0 0 0 0 0 0 3.7781 6.4251 2.0059 C 0 0 0 0 0 0 3.5452 6.8881 0.6883 C 0 0 0 0 0 0 2.3078 6.6018 0.0821 C 0 0 0 0 0 0 1.3220 5.8682 0.7698 C 0 0 0 0 0 0 4.4539 7.6076 -0.0556 O 0 0 0 0 0 0 5.7121 7.9074 0.5304 C 0 0 0 0 0 0 -2.0128 1.7371 11.0533 H 0 0 0 0 0 0 -2.9322 2.9470 11.9495 H 0 0 0 0 0 0 -3.4722 2.4555 10.3562 H 0 0 0 0 0 0 -1.8485 5.6249 11.1992 H 0 0 0 0 0 0 -1.3112 4.3614 12.3072 H 0 0 0 0 0 0 -0.2209 4.9426 11.0641 H 0 0 0 0 0 0 -2.1412 1.6994 8.5954 H 0 0 0 0 0 0 -1.6744 1.7838 6.1982 H 0 0 0 0 0 0 -0.3393 5.8566 6.5814 H 0 0 0 0 0 0 -0.8013 5.7978 8.9747 H 0 0 0 0 0 0 0.9589 5.2996 4.8073 H 0 0 0 0 0 0 -2.6511 1.7551 2.4405 H 0 0 0 0 0 0 0.0543 3.5210 -1.1725 H 0 0 0 0 0 0 2.5068 3.3283 -1.5396 H 0 0 0 0 0 0 2.5168 -0.4106 0.6421 H 0 0 0 0 0 0 0.0618 -0.1916 1.0023 H 0 0 0 0 0 0 4.5085 0.5016 -0.4022 H 0 0 0 0 0 0 4.5029 1.9921 -1.2486 H 0 0 0 0 0 0 2.9925 5.3355 3.6874 H 0 0 0 0 0 0 4.7110 6.6147 2.5141 H 0 0 0 0 0 0 2.1134 6.9485 -0.9224 H 0 0 0 0 0 0 0.3796 5.6584 0.2841 H 0 0 0 0 0 0 5.5986 8.5165 1.4282 H 0 0 0 0 0 0 6.2641 6.9992 0.7759 H 0 0 0 0 0 0 6.3128 8.4761 -0.1793 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 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 45 1 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 46 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 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 24 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC01040942 > -127.21 > 7.54973e-05 > 1 $$$$ ZINC01049819 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -8.5483 -6.9807 -2.6658 C 0 0 0 0 0 0 -7.0565 -7.0214 -2.9672 C 0 0 0 0 0 0 -6.6643 -7.6084 -3.9716 O 0 0 0 0 0 0 -6.2657 -6.3817 -2.0885 N 0 0 0 0 0 0 -4.8503 -6.2334 -2.0814 C 0 0 0 0 0 0 -3.9687 -7.0178 -2.8618 C 0 0 0 0 0 0 -2.5777 -6.8152 -2.7888 C 0 0 0 0 0 0 -2.0386 -5.8310 -1.9270 C 0 0 0 0 0 0 -2.9147 -5.0580 -1.1355 C 0 0 0 0 0 0 -4.3127 -5.2589 -1.2154 C 0 0 0 0 0 0 -2.2881 -4.0984 -0.3014 N 0 0 0 0 0 0 -2.7763 -3.3084 0.6689 C 0 0 0 0 0 0 -3.9603 -3.2535 0.9927 O 0 0 0 0 0 0 -1.7646 -2.4155 1.3906 C 0 0 0 0 0 0 -0.0318 -2.9247 1.1506 S 0 0 0 0 0 0 0.8888 -1.5471 1.9266 C 0 0 0 0 0 0 0.3155 -0.5760 2.5730 N 0 0 0 0 0 0 1.1054 0.4095 3.1710 C 0 0 0 0 0 0 0.4811 1.4604 3.8733 C 0 0 0 0 0 0 1.2565 2.4601 4.4923 C 0 0 0 0 0 0 2.6616 2.4139 4.4129 C 0 0 0 0 0 0 3.2911 1.3666 3.7126 C 0 0 0 0 0 0 2.5135 0.3646 3.0916 C 0 0 0 0 0 0 3.1491 -0.7611 2.3289 C 0 0 0 0 0 0 4.3800 -0.8280 2.2511 O 0 0 0 0 0 0 2.3002 -1.6594 1.7562 N 0 0 0 0 0 0 2.8699 -2.6842 0.9387 C 0 0 0 0 0 0 3.3868 -3.8601 1.5255 C 0 0 0 0 0 0 3.8927 -4.8940 0.7138 C 0 0 0 0 0 0 3.8908 -4.7664 -0.6978 C 0 0 0 0 0 0 3.3889 -3.5825 -1.2729 C 0 0 0 0 0 0 2.8850 -2.5446 -0.4670 C 0 0 0 0 0 0 4.3478 -5.7335 -1.5656 O 0 0 0 0 0 0 4.9058 -6.9171 -1.0143 C 0 0 0 0 0 0 -0.6881 -5.5687 -1.7987 O 0 0 0 0 0 0 0.2265 -6.3461 -2.5581 C 0 0 0 0 0 0 -8.9128 -5.9536 -2.6725 H 0 0 0 0 0 0 -9.1025 -7.5420 -3.4189 H 0 0 0 0 0 0 -8.7558 -7.4243 -1.6921 H 0 0 0 0 0 0 -6.7511 -5.9026 -1.3467 H 0 0 0 0 0 0 -4.3332 -7.7882 -3.5244 H 0 0 0 0 0 0 -1.9461 -7.4334 -3.4073 H 0 0 0 0 0 0 -4.9880 -4.6637 -0.6212 H 0 0 0 0 0 0 -1.2856 -4.0581 -0.4302 H 0 0 0 0 0 0 -1.9906 -2.4078 2.4573 H 0 0 0 0 0 0 -1.8943 -1.3956 1.0279 H 0 0 0 0 0 0 -0.5967 1.5025 3.9413 H 0 0 0 0 0 0 0.7721 3.2627 5.0293 H 0 0 0 0 0 0 3.2568 3.1808 4.8877 H 0 0 0 0 0 0 4.3702 1.3330 3.6502 H 0 0 0 0 0 0 3.3901 -3.9779 2.5996 H 0 0 0 0 0 0 4.2729 -5.7786 1.2006 H 0 0 0 0 0 0 3.3900 -3.4730 -2.3475 H 0 0 0 0 0 0 2.5007 -1.6494 -0.9342 H 0 0 0 0 0 0 5.2398 -7.5676 -1.8225 H 0 0 0 0 0 0 5.7725 -6.6962 -0.3898 H 0 0 0 0 0 0 4.1692 -7.4698 -0.4296 H 0 0 0 0 0 0 1.2442 -6.0246 -2.3344 H 0 0 0 0 0 0 0.1536 -7.4053 -2.3080 H 0 0 0 0 0 0 0.0675 -6.2153 -3.6293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 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 35 1 0 0 0 9 10 1 0 0 0 9 11 1 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 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 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 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 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 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 33 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01049819 > 18.0506 > 9.96645e-05 > 1 $$$$ ZINC01054059 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 3.0873 -0.9327 -0.4364 C 0 0 0 0 0 0 2.8597 -0.7749 1.0601 C 0 0 0 0 0 0 3.4114 0.2333 1.6649 N 0 0 0 0 0 0 3.1669 0.4015 3.0323 C 0 0 0 0 0 0 3.7531 1.4919 3.7063 C 0 0 0 0 0 0 3.5130 1.6907 5.0799 C 0 0 0 0 0 0 2.6843 0.7992 5.7881 C 0 0 0 0 0 0 2.0959 -0.2933 5.1217 C 0 0 0 0 0 0 2.3374 -0.4937 3.7452 C 0 0 0 0 0 0 1.7244 -1.6456 3.0006 C 0 0 0 0 0 0 0.9777 -2.4360 3.5848 O 0 0 0 0 0 0 2.0615 -1.7658 1.6908 N 0 0 0 0 0 0 1.3270 -2.7698 0.8899 C 0 0 0 0 0 0 -0.1490 -2.4316 0.7629 C 0 0 0 0 0 0 -1.0052 -3.4439 0.7567 N 0 0 0 0 0 0 -2.2560 -3.0320 0.6641 C 0 0 0 0 0 0 -2.7044 -1.7879 0.5738 N 0 0 0 0 0 0 -1.7247 -0.9069 0.5815 C 0 0 0 0 0 0 -0.4275 -1.1435 0.6351 N 0 0 0 0 0 0 -2.1185 0.4058 0.5450 N 0 0 0 0 0 0 -1.5217 1.5367 0.9711 C 0 0 0 0 0 0 -0.2084 1.8851 0.5850 C 0 0 0 0 0 0 0.4168 3.0393 1.0906 C 0 0 0 0 0 0 -0.3107 3.8766 1.9689 C 0 0 0 0 0 0 -1.6330 3.5532 2.3314 C 0 0 0 0 0 0 -2.2511 2.3785 1.8371 C 0 0 0 0 0 0 -3.5391 1.9913 2.1515 O 0 0 0 0 0 0 -4.2591 2.7640 3.0999 C 0 0 0 0 0 0 1.7112 3.2797 0.6861 O 0 0 0 0 0 0 2.4652 4.2363 1.4144 C 0 0 0 0 0 0 -3.1674 -4.0616 0.6725 N 0 0 0 0 0 0 -4.5115 -4.1448 0.7198 C 0 0 0 0 0 0 -5.3430 -3.2706 -0.0159 C 0 0 0 0 0 0 -6.7437 -3.4003 0.0411 C 0 0 0 0 0 0 -7.3239 -4.4123 0.8295 C 0 0 0 0 0 0 -6.5027 -5.2928 1.5564 C 0 0 0 0 0 0 -5.1021 -5.1619 1.4993 C 0 0 0 0 0 0 -8.6782 -4.5492 0.8931 O 0 0 0 0 0 0 2.1433 -0.8823 -0.9802 H 0 0 0 0 0 0 3.7133 -0.1211 -0.8094 H 0 0 0 0 0 0 3.6012 -1.8674 -0.6596 H 0 0 0 0 0 0 4.3872 2.1807 3.1671 H 0 0 0 0 0 0 3.9649 2.5288 5.5898 H 0 0 0 0 0 0 2.4987 0.9523 6.8415 H 0 0 0 0 0 0 1.4578 -0.9765 5.6648 H 0 0 0 0 0 0 1.4148 -3.7338 1.3952 H 0 0 0 0 0 0 1.7231 -2.9625 -0.1033 H 0 0 0 0 0 0 -3.1169 0.4600 0.6772 H 0 0 0 0 0 0 0.3464 1.2481 -0.0871 H 0 0 0 0 0 0 0.1231 4.7784 2.3723 H 0 0 0 0 0 0 -2.1516 4.2244 2.9973 H 0 0 0 0 0 0 -5.2330 2.3055 3.2714 H 0 0 0 0 0 0 -3.7405 2.8037 4.0588 H 0 0 0 0 0 0 -4.4318 3.7785 2.7384 H 0 0 0 0 0 0 2.0939 5.2473 1.2437 H 0 0 0 0 0 0 2.4560 4.0229 2.4844 H 0 0 0 0 0 0 3.5025 4.2041 1.0815 H 0 0 0 0 0 0 -2.6935 -4.9261 0.8708 H 0 0 0 0 0 0 -4.9132 -2.4928 -0.6300 H 0 0 0 0 0 0 -7.3579 -2.7174 -0.5260 H 0 0 0 0 0 0 -6.9476 -6.0700 2.1601 H 0 0 0 0 0 0 -4.4902 -5.8468 2.0676 H 0 0 0 0 0 0 -9.1481 -3.9074 0.3840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 12 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 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 46 1 0 0 0 13 47 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 31 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 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 29 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 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01054059 > -247.342 > 7.93302e-05 > 1 $$$$ ZINC01057945 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 2.4186 13.9654 4.0527 C 0 0 0 0 0 0 2.7124 13.8686 2.5500 C 0 0 0 0 0 0 2.7073 12.4235 2.0349 C 0 0 0 0 0 0 3.0080 12.3888 0.2226 S 0 0 0 0 0 0 4.1655 13.2349 -0.0914 O 0 0 0 0 0 0 1.6834 12.6811 -0.3344 O 0 0 0 0 0 0 3.4317 10.6982 -0.1025 C 0 0 0 0 0 0 4.3630 9.9490 0.5789 C 0 0 0 0 0 0 5.4751 10.2130 1.4517 C 0 0 0 0 0 0 6.1058 9.1727 2.0930 C 0 0 0 0 0 0 5.7054 7.8433 1.8640 C 0 0 0 0 0 0 4.7102 7.5667 0.9618 C 0 0 0 0 0 0 4.0539 8.5770 0.3060 N 0 0 0 0 0 0 3.0607 8.5318 -0.6902 C 0 0 0 0 0 0 2.8162 9.8397 -1.0427 C 0 0 0 0 0 0 1.8624 10.4405 -2.4222 S 0 0 0 0 0 0 2.3043 11.7979 -2.7566 O 0 0 0 0 0 0 1.9616 9.4275 -3.4832 O 0 0 0 0 0 0 0.1269 10.4385 -1.8392 C 0 0 0 0 0 0 -0.7962 11.0205 -2.9160 C 0 0 0 0 0 0 -2.2716 11.0218 -2.4957 C 0 0 0 0 0 0 2.4854 7.2352 -1.1206 C 0 0 0 0 0 0 2.2634 6.3572 -0.2890 O 0 0 0 0 0 0 2.2568 7.0552 -2.4249 N 0 0 0 0 0 0 1.7407 5.9272 -2.9615 N 0 0 0 0 0 0 1.4793 5.9569 -4.2181 C 0 0 0 0 0 0 0.9109 4.8024 -4.9215 C 0 0 0 0 0 0 0.6306 4.7808 -6.2621 C 0 0 0 0 0 0 0.1081 3.5330 -6.5676 N 0 0 0 0 0 0 -0.1800 3.2588 -7.4951 H 0 0 0 0 0 0 0.0416 2.7342 -5.4395 C 0 0 0 0 0 0 0.5509 3.5230 -4.3631 C 0 0 0 0 0 0 0.5850 2.9164 -3.0831 C 0 0 0 0 0 0 0.1360 1.5941 -2.8857 C 0 0 0 0 0 0 -0.3601 0.8426 -3.9677 C 0 0 0 0 0 0 -0.4080 1.4152 -5.2521 C 0 0 0 0 0 0 6.0816 11.6019 1.6015 C 0 0 0 0 0 0 2.4303 15.0050 4.3820 H 0 0 0 0 0 0 1.4372 13.5552 4.2930 H 0 0 0 0 0 0 3.1632 13.4259 4.6389 H 0 0 0 0 0 0 3.6797 14.3265 2.3373 H 0 0 0 0 0 0 1.9758 14.4509 1.9936 H 0 0 0 0 0 0 1.7388 11.9550 2.1984 H 0 0 0 0 0 0 3.4448 11.8132 2.5434 H 0 0 0 0 0 0 6.9419 9.3669 2.7601 H 0 0 0 0 0 0 6.2150 7.0263 2.3680 H 0 0 0 0 0 0 4.4228 6.5453 0.7344 H 0 0 0 0 0 0 -0.1315 9.4101 -1.5953 H 0 0 0 0 0 0 0.0736 11.0252 -0.9264 H 0 0 0 0 0 0 -0.4804 12.0400 -3.1450 H 0 0 0 0 0 0 -0.6793 10.4525 -3.8402 H 0 0 0 0 0 0 -2.8972 11.4444 -3.2827 H 0 0 0 0 0 0 -2.6298 10.0114 -2.2961 H 0 0 0 0 0 0 -2.4262 11.6192 -1.5966 H 0 0 0 0 0 0 2.3693 7.8389 -3.0686 H 0 0 0 0 0 0 1.6762 6.8587 -4.8015 H 0 0 0 0 0 0 0.7608 5.5462 -7.0153 H 0 0 0 0 0 0 0.9633 3.4815 -2.2433 H 0 0 0 0 0 0 0.1740 1.1570 -1.8974 H 0 0 0 0 0 0 -0.7027 -0.1707 -3.8104 H 0 0 0 0 0 0 -0.7877 0.8424 -6.0839 H 0 0 0 0 0 0 6.2287 12.0528 0.6201 H 0 0 0 0 0 0 5.4855 12.2769 2.2091 H 0 0 0 0 0 0 7.0684 11.5527 2.0626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 15 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 37 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 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 2 0 0 0 16 19 1 0 0 0 19 20 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 21 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01057945 > -84.6587 > 7.10733e-05 > 1 $$$$ ZINC01057971 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 7.6900 -2.1479 -1.6269 C 0 0 0 0 0 0 8.5848 -1.1482 -0.9131 C 0 0 0 0 0 0 9.8644 -0.8777 -1.4372 C 0 0 0 0 0 0 10.7299 0.0320 -0.7874 C 0 0 0 0 0 0 10.3064 0.7013 0.3799 C 0 0 0 0 0 0 9.0166 0.4329 0.8982 C 0 0 0 0 0 0 8.1640 -0.5085 0.2756 C 0 0 0 0 0 0 6.8735 -0.8094 0.7875 N 0 0 0 0 0 0 6.4787 -0.8673 2.0700 C 0 0 0 0 0 0 7.1723 -0.5452 3.0340 O 0 0 0 0 0 0 5.0530 -1.2973 2.2640 C 0 0 0 0 0 0 4.2886 -0.7345 3.3098 C 0 0 0 0 0 0 2.9533 -1.1340 3.5144 C 0 0 0 0 0 0 2.3748 -2.1093 2.6804 C 0 0 0 0 0 0 3.1339 -2.6906 1.6470 C 0 0 0 0 0 0 4.4694 -2.2909 1.4414 C 0 0 0 0 0 0 11.2030 1.5815 0.9569 O 0 0 0 0 0 0 10.8395 2.1981 2.1837 C 0 0 0 0 0 0 12.0476 0.3297 -1.2154 N 0 0 0 0 0 0 12.7924 -0.1861 -2.2057 C 0 0 0 0 0 0 12.3913 -0.9876 -3.0448 O 0 0 0 0 0 0 14.2295 0.3292 -2.2803 C 0 0 0 0 0 0 14.9938 0.5630 -0.6412 S 0 0 0 0 0 0 15.1334 -1.1380 -0.1928 C 0 0 0 0 0 0 15.6899 -2.0496 -0.9875 N 0 0 0 0 0 0 15.6403 -3.2257 -0.2812 N 0 0 0 0 0 0 15.0696 -2.9331 0.8935 C 0 0 0 0 0 0 14.7218 -1.6273 0.9931 N 0 0 0 0 0 0 14.0632 -0.9277 2.0897 C 0 0 0 0 0 0 12.6578 -1.3858 2.3317 C 0 0 0 0 0 0 11.7905 -1.2255 3.3767 C 0 0 0 0 0 0 10.5943 -1.9061 3.0172 C 0 0 0 0 0 0 10.8239 -2.4429 1.7829 C 0 0 0 0 0 0 12.0728 -2.1271 1.3475 O 0 0 0 0 0 0 14.8707 -3.9710 1.9072 C 0 0 0 0 0 0 14.9556 -5.3354 1.8401 C 0 0 0 0 0 0 14.6501 -5.8307 3.1386 C 0 0 0 0 0 0 14.4033 -4.7309 3.9093 C 0 0 0 0 0 0 14.5406 -3.5923 3.1768 O 0 0 0 0 0 0 6.7790 -1.6633 -1.9784 H 0 0 0 0 0 0 8.1911 -2.5820 -2.4929 H 0 0 0 0 0 0 7.4193 -2.9651 -0.9577 H 0 0 0 0 0 0 10.1722 -1.3906 -2.3349 H 0 0 0 0 0 0 8.6744 0.9386 1.7865 H 0 0 0 0 0 0 6.1902 -1.1241 0.1197 H 0 0 0 0 0 0 4.7307 0.0094 3.9584 H 0 0 0 0 0 0 2.3753 -0.6945 4.3147 H 0 0 0 0 0 0 1.3515 -2.4180 2.8399 H 0 0 0 0 0 0 2.6922 -3.4497 1.0173 H 0 0 0 0 0 0 5.0407 -2.7667 0.6578 H 0 0 0 0 0 0 11.6663 2.8149 2.5353 H 0 0 0 0 0 0 9.9725 2.8482 2.0600 H 0 0 0 0 0 0 10.6285 1.4591 2.9579 H 0 0 0 0 0 0 12.5210 0.9942 -0.6196 H 0 0 0 0 0 0 14.8333 -0.3521 -2.8811 H 0 0 0 0 0 0 14.2238 1.2841 -2.8047 H 0 0 0 0 0 0 14.6617 -1.0637 2.9901 H 0 0 0 0 0 0 14.0585 0.1437 1.8963 H 0 0 0 0 0 0 11.9889 -0.6807 4.2879 H 0 0 0 0 0 0 9.6767 -1.9864 3.5835 H 0 0 0 0 0 0 10.2309 -3.0280 1.0949 H 0 0 0 0 0 0 15.2047 -5.8985 0.9522 H 0 0 0 0 0 0 14.6134 -6.8599 3.4654 H 0 0 0 0 0 0 14.1306 -4.5845 4.9448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 19 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 45 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 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 22 56 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 35 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 M END > ZINC01057971 > -16.7801 > 8.24842e-05 > 1 $$$$ ZINC01058141 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 7.4860 5.2648 -2.0043 C 0 0 0 0 0 0 6.6118 5.2914 -3.2692 C 0 0 1 0 0 0 6.4363 4.2570 -3.5702 H 0 0 0 0 0 0 5.2401 5.9426 -3.0178 C 0 0 0 0 0 0 4.4492 5.1498 -2.0746 N 0 0 2 0 0 0 2.8162 5.6028 -1.8254 S 0 0 0 0 0 0 2.2682 4.6747 -0.8281 O 0 0 0 0 0 0 2.8313 7.0505 -1.5720 O 0 0 0 0 0 0 2.0478 5.2935 -3.4315 C 0 0 0 0 0 0 1.4677 6.4045 -4.0735 C 0 0 0 0 0 0 0.9179 6.2716 -5.3573 C 0 0 0 0 0 0 0.9609 5.0293 -6.0111 C 0 0 0 0 0 0 1.5397 3.8928 -5.3917 C 0 0 0 0 0 0 2.0757 4.0234 -4.0744 C 0 0 0 0 0 0 2.6323 2.8852 -3.4410 C 0 0 0 0 0 0 2.6756 1.6409 -4.0903 C 0 0 0 0 0 0 2.1750 1.5175 -5.3950 C 0 0 0 0 0 0 1.6151 2.6315 -6.0508 C 0 0 0 0 0 0 1.1095 2.3779 -7.7681 S 0 0 0 0 0 0 1.3726 0.9831 -8.1501 O 0 0 0 0 0 0 -0.2168 2.9718 -7.9813 O 0 0 0 0 0 0 2.2387 3.3410 -8.6315 N 0 0 2 0 0 0 3.6327 2.8927 -8.7077 C 0 0 0 0 0 0 4.6227 4.0672 -8.5694 C 0 0 1 0 0 0 4.4075 4.7770 -9.3700 H 0 0 0 0 0 0 4.4777 4.8176 -7.2338 C 0 0 0 0 0 0 6.0574 3.5910 -8.7563 C 0 0 0 0 0 0 6.6172 2.6283 -7.8861 C 0 0 0 0 0 0 7.9460 2.1965 -8.0629 C 0 0 0 0 0 0 8.7244 2.7228 -9.1110 C 0 0 0 0 0 0 8.1733 3.6820 -9.9816 C 0 0 0 0 0 0 6.8450 4.1155 -9.8043 C 0 0 0 0 0 0 7.3371 5.9817 -4.4161 C 0 0 0 0 0 0 7.6849 5.2482 -5.5709 C 0 0 0 0 0 0 8.3372 5.8798 -6.6466 C 0 0 0 0 0 0 8.6531 7.2493 -6.5731 C 0 0 0 0 0 0 8.3174 7.9860 -5.4212 C 0 0 0 0 0 0 7.6621 7.3550 -4.3459 C 0 0 0 0 0 0 7.0148 4.6981 -1.2017 H 0 0 0 0 0 0 8.4478 4.7941 -2.2105 H 0 0 0 0 0 0 7.6841 6.2696 -1.6307 H 0 0 0 0 0 0 5.3452 6.9597 -2.6364 H 0 0 0 0 0 0 4.6969 6.0163 -3.9610 H 0 0 0 0 0 0 4.9024 5.0837 -1.1649 H 0 0 0 0 0 0 1.4499 7.3655 -3.5795 H 0 0 0 0 0 0 0.4677 7.1256 -5.8438 H 0 0 0 0 0 0 0.5274 4.9848 -6.9973 H 0 0 0 0 0 0 3.0336 2.9365 -2.4400 H 0 0 0 0 0 0 3.1009 0.7829 -3.5889 H 0 0 0 0 0 0 2.2289 0.5635 -5.8997 H 0 0 0 0 0 0 2.1171 4.3311 -8.4353 H 0 0 0 0 0 0 3.8177 2.1444 -7.9361 H 0 0 0 0 0 0 3.7767 2.3837 -9.6621 H 0 0 0 0 0 0 3.4962 5.2760 -7.1342 H 0 0 0 0 0 0 4.6300 4.1581 -6.3791 H 0 0 0 0 0 0 5.2103 5.6225 -7.1634 H 0 0 0 0 0 0 6.0333 2.2171 -7.0758 H 0 0 0 0 0 0 8.3687 1.4599 -7.3950 H 0 0 0 0 0 0 9.7433 2.3901 -9.2479 H 0 0 0 0 0 0 8.7699 4.0854 -10.7871 H 0 0 0 0 0 0 6.4365 4.8530 -10.4803 H 0 0 0 0 0 0 7.4500 4.1965 -5.6453 H 0 0 0 0 0 0 8.5928 5.3102 -7.5289 H 0 0 0 0 0 0 9.1549 7.7328 -7.3988 H 0 0 0 0 0 0 8.5632 9.0366 -5.3624 H 0 0 0 0 0 0 7.4112 7.9331 -3.4684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 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 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC01058141 > 2_R_4_33_1_3 > 24_S_23_27_26_25 > -5.83543 > 7.67102e-05 > 1 > 2_R_4_33_1_3 > 5_R_6_4_44 > 22_S_19_23_51 > 24_S_23_27_26_25 $$$$ ZINC01058143 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -5.6742 -2.2454 7.0520 C 0 0 0 0 0 0 -6.2316 -0.8543 7.4167 C 0 0 2 0 0 0 -7.2948 -0.9815 7.6294 H 0 0 0 0 0 0 -6.1000 0.1521 6.2594 C 0 0 0 0 0 0 -6.7814 -0.3408 5.0612 N 0 0 1 0 0 0 -6.7703 0.6118 3.6345 S 0 0 0 0 0 0 -7.1785 1.9669 4.0308 O 0 0 0 0 0 0 -7.5271 -0.1374 2.6231 O 0 0 0 0 0 0 -5.0265 0.6296 3.1617 C 0 0 0 0 0 0 -4.4072 1.8929 3.1032 C 0 0 0 0 0 0 -3.0369 1.9968 2.8211 C 0 0 0 0 0 0 -2.2738 0.8342 2.6246 C 0 0 0 0 0 0 -2.8659 -0.4519 2.6915 C 0 0 0 0 0 0 -4.2702 -0.5549 2.9306 C 0 0 0 0 0 0 -4.8751 -1.8363 2.9377 C 0 0 0 0 0 0 -4.1123 -2.9999 2.7474 C 0 0 0 0 0 0 -2.7250 -2.9022 2.5622 C 0 0 0 0 0 0 -2.0971 -1.6413 2.5380 C 0 0 0 0 0 0 -0.2922 -1.6472 2.4229 S 0 0 0 0 0 0 0.1315 -0.6996 1.3840 O 0 0 0 0 0 0 0.1861 -3.0370 2.4112 O 0 0 0 0 0 0 0.1820 -0.9823 3.9336 N 0 0 2 0 0 0 -0.0647 -1.7603 5.1515 C 0 0 0 0 0 0 -0.4510 -0.8518 6.3381 C 0 0 1 0 0 0 0.3914 -0.1833 6.5246 H 0 0 0 0 0 0 -1.6813 0.0241 6.0473 C 0 0 0 0 0 0 -0.6816 -1.6597 7.6085 C 0 0 0 0 0 0 -1.6285 -2.7091 7.6376 C 0 0 0 0 0 0 -1.8597 -3.4261 8.8272 C 0 0 0 0 0 0 -1.1451 -3.1017 9.9955 C 0 0 0 0 0 0 -0.1983 -2.0604 9.9732 C 0 0 0 0 0 0 0.0318 -1.3411 8.7845 C 0 0 0 0 0 0 -5.5863 -0.2974 8.6803 C 0 0 0 0 0 0 -4.1878 -0.3564 8.8737 C 0 0 0 0 0 0 -3.6054 0.1593 10.0467 C 0 0 0 0 0 0 -4.4166 0.7482 11.0345 C 0 0 0 0 0 0 -5.8102 0.8192 10.8468 C 0 0 0 0 0 0 -6.3925 0.2983 9.6747 C 0 0 0 0 0 0 -4.6345 -2.1992 6.7301 H 0 0 0 0 0 0 -5.7285 -2.9177 7.9091 H 0 0 0 0 0 0 -6.2460 -2.7086 6.2486 H 0 0 0 0 0 0 -5.0498 0.3401 6.0335 H 0 0 0 0 0 0 -6.5382 1.1113 6.5426 H 0 0 0 0 0 0 -6.6072 -1.3206 4.8550 H 0 0 0 0 0 0 -4.9883 2.7874 3.2779 H 0 0 0 0 0 0 -2.5690 2.9699 2.7647 H 0 0 0 0 0 0 -1.2244 0.9687 2.4148 H 0 0 0 0 0 0 -5.9393 -1.9606 3.0653 H 0 0 0 0 0 0 -4.5904 -3.9698 2.7490 H 0 0 0 0 0 0 -2.1369 -3.8009 2.4421 H 0 0 0 0 0 0 -0.0620 0.0022 4.0012 H 0 0 0 0 0 0 0.8337 -2.3341 5.3847 H 0 0 0 0 0 0 -0.8480 -2.4928 4.9566 H 0 0 0 0 0 0 -1.9405 0.6254 6.9196 H 0 0 0 0 0 0 -1.4951 0.7217 5.2339 H 0 0 0 0 0 0 -2.5524 -0.5778 5.7881 H 0 0 0 0 0 0 -2.1940 -2.9653 6.7543 H 0 0 0 0 0 0 -2.5884 -4.2237 8.8460 H 0 0 0 0 0 0 -1.3236 -3.6511 10.9087 H 0 0 0 0 0 0 0.3504 -1.8116 10.8702 H 0 0 0 0 0 0 0.7571 -0.5401 8.7857 H 0 0 0 0 0 0 -3.5465 -0.8027 8.1313 H 0 0 0 0 0 0 -2.5355 0.0972 10.1870 H 0 0 0 0 0 0 -3.9708 1.1442 11.9355 H 0 0 0 0 0 0 -6.4340 1.2725 11.6037 H 0 0 0 0 0 0 -7.4636 0.3606 9.5445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 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 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC01058143 > 2_S_4_33_1_3 > 24_S_23_27_26_25 > -4.17993 > 7.46743e-05 > 1 > 2_S_4_33_1_3 > 5_S_6_4_44 > 22_S_19_23_51 > 24_S_23_27_26_25 $$$$ ZINC01058145 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 3.7515 3.7524 -10.8948 C 0 0 0 0 0 0 4.2223 3.8782 -9.4353 C 0 0 1 0 0 0 3.9206 4.8642 -9.0769 H 0 0 0 0 0 0 3.5661 2.8303 -8.5171 C 0 0 0 0 0 0 2.1162 3.0242 -8.4700 N 0 0 2 0 0 0 1.1888 1.9791 -7.4799 S 0 0 0 0 0 0 1.6388 0.6156 -7.7948 O 0 0 0 0 0 0 -0.2157 2.3634 -7.6707 O 0 0 0 0 0 0 1.7025 2.3958 -5.7978 C 0 0 0 0 0 0 2.2242 1.3423 -5.0217 C 0 0 0 0 0 0 2.6736 1.5818 -3.7139 C 0 0 0 0 0 0 2.6159 2.8806 -3.1820 C 0 0 0 0 0 0 2.1084 3.9621 -3.9433 C 0 0 0 0 0 0 1.6297 3.7144 -5.2655 C 0 0 0 0 0 0 1.0907 4.7895 -6.0142 C 0 0 0 0 0 0 1.0407 6.0898 -5.4854 C 0 0 0 0 0 0 1.5320 6.3380 -4.1944 C 0 0 0 0 0 0 2.0620 5.2862 -3.4216 C 0 0 0 0 0 0 2.6992 5.7282 -1.7889 S 0 0 0 0 0 0 2.0252 4.9180 -0.7661 O 0 0 0 0 0 0 2.7429 7.1928 -1.6716 O 0 0 0 0 0 0 4.3302 5.2072 -1.8230 N 0 0 1 0 0 0 5.2576 5.8882 -2.7276 C 0 0 0 0 0 0 6.6614 5.2615 -2.6351 C 0 0 2 0 0 0 6.5579 4.1928 -2.8320 H 0 0 0 0 0 0 7.2788 5.4162 -1.2342 C 0 0 0 0 0 0 7.5925 5.8312 -3.6967 C 0 0 0 0 0 0 8.1803 4.9727 -4.6511 C 0 0 0 0 0 0 9.0543 5.4873 -5.6276 C 0 0 0 0 0 0 9.3414 6.8650 -5.6623 C 0 0 0 0 0 0 8.7571 7.7274 -4.7154 C 0 0 0 0 0 0 7.8876 7.2126 -3.7342 C 0 0 0 0 0 0 5.7413 3.8106 -9.3548 C 0 0 0 0 0 0 6.4329 2.6310 -9.7112 C 0 0 0 0 0 0 7.8388 2.5824 -9.6411 C 0 0 0 0 0 0 8.5633 3.7134 -9.2193 C 0 0 0 0 0 0 7.8802 4.8926 -8.8668 C 0 0 0 0 0 0 6.4745 4.9401 -8.9304 C 0 0 0 0 0 0 2.6753 3.8952 -10.9868 H 0 0 0 0 0 0 4.2303 4.5068 -11.5200 H 0 0 0 0 0 0 3.9947 2.7754 -11.3128 H 0 0 0 0 0 0 3.9683 2.9189 -7.5068 H 0 0 0 0 0 0 3.7844 1.8165 -8.8570 H 0 0 0 0 0 0 1.7077 3.0170 -9.4027 H 0 0 0 0 0 0 2.2747 0.3439 -5.4315 H 0 0 0 0 0 0 3.0637 0.7694 -3.1172 H 0 0 0 0 0 0 2.9666 3.0194 -2.1705 H 0 0 0 0 0 0 0.6970 4.6418 -7.0085 H 0 0 0 0 0 0 0.6251 6.8971 -6.0719 H 0 0 0 0 0 0 1.4981 7.3398 -3.7912 H 0 0 0 0 0 0 4.6778 5.2019 -0.8659 H 0 0 0 0 0 0 5.2839 6.9518 -2.4848 H 0 0 0 0 0 0 4.8814 5.8057 -3.7484 H 0 0 0 0 0 0 6.6746 4.9290 -0.4695 H 0 0 0 0 0 0 8.2697 4.9624 -1.1981 H 0 0 0 0 0 0 7.3862 6.4647 -0.9558 H 0 0 0 0 0 0 7.9698 3.9129 -4.6396 H 0 0 0 0 0 0 9.5030 4.8220 -6.3511 H 0 0 0 0 0 0 10.0118 7.2594 -6.4122 H 0 0 0 0 0 0 8.9797 8.7845 -4.7383 H 0 0 0 0 0 0 7.4533 7.8851 -3.0087 H 0 0 0 0 0 0 5.8907 1.7581 -10.0448 H 0 0 0 0 0 0 8.3619 1.6778 -9.9159 H 0 0 0 0 0 0 9.6420 3.6773 -9.1699 H 0 0 0 0 0 0 8.4331 5.7634 -8.5452 H 0 0 0 0 0 0 5.9660 5.8529 -8.6549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 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 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC01058145 > 2_R_4_33_1_3 > 24_R_23_27_26_25 > -4.15778 > 7.18355e-05 > 1 > 2_R_4_33_1_3 > 5_R_6_4_44 > 22_R_19_23_51 > 24_R_23_27_26_25 $$$$ ZINC01058148 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 4.4778 4.8163 -7.2340 C 0 0 0 0 0 0 4.6231 4.0643 -8.5686 C 0 0 2 0 0 0 4.4076 4.7729 -9.3702 H 0 0 0 0 0 0 3.6334 2.8892 -8.7053 C 0 0 0 0 0 0 2.2393 3.3372 -8.6298 N 0 0 1 0 0 0 1.1103 2.3747 -7.7655 S 0 0 0 0 0 0 1.3740 0.9794 -8.1458 O 0 0 0 0 0 0 -0.2162 2.9678 -7.9797 O 0 0 0 0 0 0 1.6154 2.6305 -6.0485 C 0 0 0 0 0 0 2.1763 1.5176 -5.3915 C 0 0 0 0 0 0 2.6774 1.6429 -4.0871 C 0 0 0 0 0 0 2.6339 2.8879 -3.4394 C 0 0 0 0 0 0 2.0767 4.0251 -4.0740 C 0 0 0 0 0 0 1.5403 3.8926 -5.3909 C 0 0 0 0 0 0 0.9608 5.0281 -6.0116 C 0 0 0 0 0 0 0.9177 6.2713 -5.3594 C 0 0 0 0 0 0 1.4679 6.4061 -4.0761 C 0 0 0 0 0 0 2.0489 5.2962 -3.4330 C 0 0 0 0 0 0 2.8171 5.6075 -1.8272 S 0 0 0 0 0 0 2.2694 4.6803 -0.8288 O 0 0 0 0 0 0 2.8315 7.0554 -1.5753 O 0 0 0 0 0 0 4.4502 5.1548 -2.0758 N 0 0 1 0 0 0 5.2408 5.9469 -3.0199 C 0 0 0 0 0 0 6.6128 5.2959 -3.2707 C 0 0 2 0 0 0 6.4376 4.2611 -3.5706 H 0 0 0 0 0 0 7.4870 5.2709 -2.0058 C 0 0 0 0 0 0 7.3378 5.9852 -4.4184 C 0 0 0 0 0 0 7.6856 5.2506 -5.5724 C 0 0 0 0 0 0 8.3377 5.8813 -6.6488 C 0 0 0 0 0 0 8.6532 7.2510 -6.5767 C 0 0 0 0 0 0 8.3175 7.9888 -5.4255 C 0 0 0 0 0 0 7.6624 7.3587 -4.3495 C 0 0 0 0 0 0 6.0579 3.5884 -8.7548 C 0 0 0 0 0 0 6.6181 2.6269 -7.8834 C 0 0 0 0 0 0 7.9470 2.1954 -8.0596 C 0 0 0 0 0 0 8.7252 2.7206 -9.1083 C 0 0 0 0 0 0 8.1738 3.6784 -9.9802 C 0 0 0 0 0 0 6.8454 4.1117 -9.8035 C 0 0 0 0 0 0 3.4962 5.2746 -7.1350 H 0 0 0 0 0 0 4.6303 4.1580 -6.3784 H 0 0 0 0 0 0 5.2101 5.6216 -7.1646 H 0 0 0 0 0 0 3.8187 2.1421 -7.9327 H 0 0 0 0 0 0 3.7777 2.3790 -9.6591 H 0 0 0 0 0 0 2.1174 4.3275 -8.4348 H 0 0 0 0 0 0 2.2304 0.5630 -5.8950 H 0 0 0 0 0 0 3.1033 0.7856 -3.5848 H 0 0 0 0 0 0 3.0357 2.9406 -2.4386 H 0 0 0 0 0 0 0.5269 4.9821 -6.9975 H 0 0 0 0 0 0 0.4668 7.1245 -5.8468 H 0 0 0 0 0 0 1.4499 7.3676 -3.5832 H 0 0 0 0 0 0 4.9034 5.0899 -1.1661 H 0 0 0 0 0 0 5.3456 6.9644 -2.6395 H 0 0 0 0 0 0 4.6975 6.0195 -3.9631 H 0 0 0 0 0 0 7.0161 4.7048 -1.2026 H 0 0 0 0 0 0 8.4490 4.8002 -2.2116 H 0 0 0 0 0 0 7.6848 6.2761 -1.6333 H 0 0 0 0 0 0 7.4509 4.1989 -5.6458 H 0 0 0 0 0 0 8.5933 5.3109 -7.5306 H 0 0 0 0 0 0 9.1548 7.7338 -7.4029 H 0 0 0 0 0 0 8.5630 9.0395 -5.3678 H 0 0 0 0 0 0 7.4114 7.9376 -3.4726 H 0 0 0 0 0 0 6.0342 2.2165 -7.0726 H 0 0 0 0 0 0 8.3700 1.4597 -7.3907 H 0 0 0 0 0 0 9.7443 2.3880 -9.2448 H 0 0 0 0 0 0 8.7703 4.0811 -10.7862 H 0 0 0 0 0 0 6.4367 4.8482 -10.4804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 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 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC01058148 > 2_S_4_33_1_3 > 24_R_23_27_26_25 > -5.83583 > 9.16961e-05 > 1 > 2_S_4_33_1_3 > 5_S_6_4_44 > 22_R_19_23_51 > 24_R_23_27_26_25 $$$$ ZINC01059336 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -9.2118 7.6666 -11.0026 C 0 0 0 0 0 0 -8.3102 7.2790 -9.8293 C 0 0 0 0 0 0 -7.8971 5.9326 -10.0097 O 0 0 0 0 0 0 -7.0627 5.3717 -9.0677 C 0 0 0 0 0 0 -6.6598 4.0405 -9.2847 C 0 0 0 0 0 0 -5.8077 3.3826 -8.3774 C 0 0 0 0 0 0 -5.3360 4.0557 -7.2258 C 0 0 0 0 0 0 -5.7442 5.3869 -7.0015 C 0 0 0 0 0 0 -6.5961 6.0427 -7.9113 C 0 0 0 0 0 0 -4.4841 3.4680 -6.2511 N 0 0 0 0 0 0 -3.7916 2.3155 -6.2785 C 0 0 0 0 0 0 -3.7767 1.5307 -7.2229 O 0 0 0 0 0 0 -2.9555 1.9946 -5.0392 C 0 0 0 0 0 0 -3.2929 3.0575 -3.5906 S 0 0 0 0 0 0 -2.1405 2.3584 -2.4508 C 0 0 0 0 0 0 -1.2999 1.3646 -2.7496 N 0 0 0 0 0 0 -0.5730 1.1344 -1.6066 N 0 0 0 0 0 0 -1.0449 2.0013 -0.7064 C 0 0 0 0 0 0 -2.0330 2.7908 -1.1772 N 0 0 0 0 0 0 -2.7646 3.8465 -0.4933 C 0 0 0 0 0 0 -0.4819 2.1031 0.6899 C 0 0 1 0 0 0 -0.9952 2.9004 1.2278 H 0 0 0 0 0 0 -0.6596 0.8039 1.4884 C 0 0 0 0 0 0 0.9272 2.4786 0.6122 N 0 0 0 0 0 0 1.3952 3.5703 -0.0054 C 0 0 0 0 0 0 0.6762 4.5068 -0.3487 O 0 0 0 0 0 0 2.8845 3.6224 -0.1743 C 0 0 0 0 0 0 3.6203 2.4621 -0.5055 C 0 0 0 0 0 0 5.0177 2.5270 -0.6773 C 0 0 0 0 0 0 5.7031 3.7583 -0.5285 C 0 0 0 0 0 0 4.9611 4.9137 -0.2145 C 0 0 0 0 0 0 3.5643 4.8513 -0.0457 C 0 0 0 0 0 0 7.0640 3.9125 -0.6765 O 0 0 0 0 0 0 7.8323 2.7736 -1.0353 C 0 0 0 0 0 0 -8.6792 7.5752 -11.9494 H 0 0 0 0 0 0 -10.0895 7.0216 -11.0488 H 0 0 0 0 0 0 -9.5558 8.6965 -10.9083 H 0 0 0 0 0 0 -8.8603 7.3864 -8.8931 H 0 0 0 0 0 0 -7.4444 7.9423 -9.7973 H 0 0 0 0 0 0 -7.0107 3.5151 -10.1607 H 0 0 0 0 0 0 -5.5381 2.3595 -8.5893 H 0 0 0 0 0 0 -5.4033 5.9232 -6.1282 H 0 0 0 0 0 0 -6.8772 7.0621 -7.6982 H 0 0 0 0 0 0 -4.3496 3.9934 -5.3995 H 0 0 0 0 0 0 -1.9030 2.0793 -5.3120 H 0 0 0 0 0 0 -3.1321 0.9531 -4.7678 H 0 0 0 0 0 0 -2.0863 4.6692 -0.2639 H 0 0 0 0 0 0 -3.5764 4.2292 -1.1103 H 0 0 0 0 0 0 -3.1914 3.4616 0.4327 H 0 0 0 0 0 0 -0.1522 -0.0326 1.0059 H 0 0 0 0 0 0 -0.2654 0.9013 2.5001 H 0 0 0 0 0 0 -1.7152 0.5425 1.5687 H 0 0 0 0 0 0 1.6082 1.7850 0.8714 H 0 0 0 0 0 0 3.1177 1.5165 -0.6505 H 0 0 0 0 0 0 5.5404 1.6179 -0.9316 H 0 0 0 0 0 0 5.4712 5.8601 -0.1085 H 0 0 0 0 0 0 3.0114 5.7514 0.1843 H 0 0 0 0 0 0 8.8796 3.0610 -1.1273 H 0 0 0 0 0 0 7.7700 1.9948 -0.2742 H 0 0 0 0 0 0 7.5168 2.3667 -1.9970 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 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 14 1 0 0 0 13 45 1 0 0 0 13 46 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 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 50 1 0 0 0 23 51 1 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 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC01059336 > 21_R_24_18_23_22 > -35.5841 > 0.000100225 > 1 > 21_R_24_18_23_22 $$$$ ZINC01063031 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.0855 1.4519 1.1884 C 0 0 0 0 0 0 1.2152 2.0479 0.0748 C 0 0 0 0 0 0 1.9136 3.2080 -0.6500 C 0 0 0 0 0 0 0.8631 0.9928 -0.8786 N 0 0 1 0 0 0 -0.7611 0.7568 -1.3881 S 0 0 0 0 0 0 -0.7537 -0.4136 -2.2752 O 0 0 0 0 0 0 -1.6147 0.8078 -0.1929 O 0 0 0 0 0 0 -1.0679 2.2041 -2.3893 C 0 0 0 0 0 0 -1.7958 3.2860 -1.8604 C 0 0 0 0 0 0 -2.0176 4.4314 -2.6507 C 0 0 0 0 0 0 -1.5097 4.4960 -3.9739 C 0 0 0 0 0 0 -0.7833 3.3958 -4.4863 C 0 0 0 0 0 0 -0.5623 2.2516 -3.6992 C 0 0 0 0 0 0 -0.1512 3.4511 -6.0927 Cl 0 0 0 0 0 0 -1.6788 5.5786 -4.8089 O 0 0 0 0 0 0 -2.4039 6.7101 -4.3295 C 0 0 0 0 0 0 -2.4571 7.7821 -5.4214 C 0 0 0 0 0 0 -2.9716 8.8685 -5.1681 O 0 0 0 0 0 0 -1.9153 7.4374 -6.6027 N 0 0 0 0 0 0 -1.7890 8.1693 -7.8144 C 0 0 0 0 0 0 -1.0468 7.5660 -8.8508 C 0 0 0 0 0 0 -0.8751 8.2169 -10.0877 C 0 0 0 0 0 0 -1.4496 9.4915 -10.3125 C 0 0 0 0 0 0 -2.1935 10.0892 -9.2776 C 0 0 0 0 0 0 -2.3669 9.4409 -8.0400 C 0 0 0 0 0 0 -1.3341 10.2020 -11.4869 O 0 0 0 0 0 0 -0.5977 9.6250 -12.5583 C 0 0 0 0 0 0 -0.5495 10.5298 -13.7769 C 0 0 0 0 0 0 -0.3567 9.9728 -15.0590 C 0 0 0 0 0 0 -0.2917 10.8065 -16.1930 C 0 0 0 0 0 0 -0.4133 12.2021 -16.0494 C 0 0 0 0 0 0 -0.5975 12.7638 -14.7712 C 0 0 0 0 0 0 -0.6624 11.9299 -13.6376 C 0 0 0 0 0 0 3.0201 1.0477 0.7983 H 0 0 0 0 0 0 2.3353 2.2035 1.9380 H 0 0 0 0 0 0 1.5625 0.6429 1.7009 H 0 0 0 0 0 0 0.2986 2.4232 0.5345 H 0 0 0 0 0 0 1.2770 3.6462 -1.4186 H 0 0 0 0 0 0 2.1665 4.0051 0.0503 H 0 0 0 0 0 0 2.8405 2.8855 -1.1257 H 0 0 0 0 0 0 1.5343 0.8148 -1.6227 H 0 0 0 0 0 0 -2.1791 3.2299 -0.8510 H 0 0 0 0 0 0 -2.5804 5.2443 -2.2172 H 0 0 0 0 0 0 -0.0115 1.4102 -4.0933 H 0 0 0 0 0 0 -3.4255 6.4321 -4.0660 H 0 0 0 0 0 0 -1.9199 7.1348 -3.4488 H 0 0 0 0 0 0 -1.5225 6.5064 -6.5961 H 0 0 0 0 0 0 -0.5977 6.5939 -8.7071 H 0 0 0 0 0 0 -0.2972 7.7148 -10.8478 H 0 0 0 0 0 0 -2.6397 11.0599 -9.4363 H 0 0 0 0 0 0 -2.9518 9.9440 -7.2857 H 0 0 0 0 0 0 0.4295 9.4304 -12.2462 H 0 0 0 0 0 0 -1.0512 8.6749 -12.8459 H 0 0 0 0 0 0 -0.2599 8.9033 -15.1765 H 0 0 0 0 0 0 -0.1479 10.3754 -17.1732 H 0 0 0 0 0 0 -0.3639 12.8420 -16.9187 H 0 0 0 0 0 0 -0.6889 13.8344 -14.6585 H 0 0 0 0 0 0 -0.8013 12.3670 -12.6590 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 5 1 0 0 0 4 41 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 42 1 0 0 0 10 11 1 0 0 0 10 43 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 44 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 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 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC01063031 > -4.72641 > 8.90218e-05 > 1 > 4_S_5_2_41 $$$$ ZINC01064791 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 4.3930 2.6222 -3.8957 C 0 0 0 0 0 0 2.9809 3.1507 -3.7461 C 0 0 0 0 0 0 2.1195 3.2219 -4.8578 C 0 0 0 0 0 0 0.8106 3.7155 -4.7022 C 0 0 0 0 0 0 0.3465 4.1286 -3.4351 C 0 0 0 0 0 0 1.2051 4.0459 -2.3122 C 0 0 0 0 0 0 2.5257 3.5765 -2.4839 C 0 0 0 0 0 0 0.7561 4.4145 -1.0983 N 0 0 0 0 0 0 1.1876 3.7942 0.4518 S 0 0 0 0 0 0 0.0524 4.1407 1.3193 O 0 0 0 0 0 0 2.5337 4.3177 0.7270 O 0 0 0 0 0 0 1.2580 2.0050 0.1938 C 0 0 0 0 0 0 2.5348 1.4162 0.0932 C 0 0 0 0 0 0 2.6789 0.0359 -0.1579 C 0 0 0 0 0 0 1.5192 -0.7597 -0.3032 C 0 0 0 0 0 0 0.2406 -0.1803 -0.1922 C 0 0 0 0 0 0 0.0947 1.2033 0.0490 C 0 0 0 0 0 0 -1.3069 1.7826 0.1345 C 0 0 0 0 0 0 4.0527 -0.5458 -0.3224 C 0 0 0 0 0 0 4.9639 0.1371 -0.7877 O 0 0 0 0 0 0 4.1827 -1.8078 0.1154 N 0 0 0 0 0 0 5.3108 -2.6767 0.0703 C 0 0 0 0 0 0 6.6293 -2.1633 0.1450 C 0 0 0 0 0 0 7.7397 -3.0253 0.1445 C 0 0 0 0 0 0 7.5492 -4.4153 0.0864 C 0 0 0 0 0 0 6.2462 -4.9411 0.0232 C 0 0 0 0 0 0 5.1138 -4.0895 0.0028 C 0 0 0 0 0 0 3.7362 -4.7065 -0.0641 C 0 0 0 0 0 0 2.7614 -4.1784 0.4740 O 0 0 0 0 0 0 3.6338 -5.8155 -0.8005 N 0 0 0 0 0 0 2.4014 -6.5533 -1.0149 C 0 0 0 0 0 0 2.6288 -7.7752 -1.8470 C 0 0 0 0 0 0 1.7997 -8.7623 -2.3025 C 0 0 0 0 0 0 2.6117 -9.6585 -3.0519 C 0 0 0 0 0 0 3.8795 -9.1533 -2.9998 C 0 0 0 0 0 0 3.9083 -8.0056 -2.2689 O 0 0 0 0 0 0 -1.0746 4.6478 -3.2977 C 0 0 0 0 0 0 5.1057 3.4471 -3.9018 H 0 0 0 0 0 0 4.6435 1.9601 -3.0653 H 0 0 0 0 0 0 4.5106 2.0585 -4.8214 H 0 0 0 0 0 0 2.4593 2.9040 -5.8332 H 0 0 0 0 0 0 0.1631 3.7702 -5.5650 H 0 0 0 0 0 0 3.2067 3.5398 -1.6465 H 0 0 0 0 0 0 -0.1120 4.9194 -1.0839 H 0 0 0 0 0 0 3.4146 2.0368 0.1912 H 0 0 0 0 0 0 1.5952 -1.8171 -0.5162 H 0 0 0 0 0 0 -0.6320 -0.8073 -0.3085 H 0 0 0 0 0 0 -1.5373 2.0683 1.1614 H 0 0 0 0 0 0 -1.4059 2.6619 -0.5008 H 0 0 0 0 0 0 -2.0573 1.0600 -0.1866 H 0 0 0 0 0 0 3.3252 -2.2439 0.4325 H 0 0 0 0 0 0 6.8115 -1.1008 0.2178 H 0 0 0 0 0 0 8.7379 -2.6158 0.2017 H 0 0 0 0 0 0 8.4030 -5.0778 0.0998 H 0 0 0 0 0 0 6.1273 -6.0147 0.0013 H 0 0 0 0 0 0 4.4557 -6.1742 -1.2624 H 0 0 0 0 0 0 1.9767 -6.8381 -0.0508 H 0 0 0 0 0 0 1.6726 -5.9047 -1.5034 H 0 0 0 0 0 0 0.7370 -8.8314 -2.1189 H 0 0 0 0 0 0 2.3073 -10.5595 -3.5652 H 0 0 0 0 0 0 4.8301 -9.4684 -3.4067 H 0 0 0 0 0 0 -1.0705 5.6714 -2.9220 H 0 0 0 0 0 0 -1.5932 4.6464 -4.2566 H 0 0 0 0 0 0 -1.6437 4.0237 -2.6087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 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 43 1 0 0 0 8 9 1 0 0 0 8 44 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 45 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 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 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 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01064791 > -10.997 > 6.94963e-05 > 1 $$$$ ZINC01070295 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -9.9134 7.2838 -0.9471 C 0 0 0 0 0 0 -9.2642 6.0221 -0.8900 O 0 0 0 0 0 0 -9.6474 5.1281 0.0889 C 0 0 0 0 0 0 -10.6609 5.4022 1.0429 C 0 0 0 0 0 0 -11.0154 4.4431 2.0104 C 0 0 0 0 0 0 -10.3682 3.1958 2.0361 C 0 0 0 0 0 0 -9.3608 2.9124 1.0966 C 0 0 0 0 0 0 -8.9891 3.8744 0.1308 C 0 0 0 0 0 0 -7.9016 3.5439 -0.8820 C 0 0 0 0 0 0 -6.8060 2.7557 -0.3423 N 0 0 0 0 0 0 -5.7343 2.2449 -1.0755 C 0 0 0 0 0 0 -4.6960 1.6432 -0.4397 N 0 0 0 0 0 0 -3.9331 1.3236 -1.4789 C 0 0 0 0 0 0 -4.4749 1.7127 -2.6578 N 0 0 0 0 0 0 -5.6620 2.3177 -2.3977 N 0 0 0 0 0 0 -3.8888 1.4988 -3.9738 C 0 0 0 0 0 0 -2.8592 0.8255 -4.0833 O 0 0 0 0 0 0 -4.5745 2.0290 -5.2081 C 0 0 0 0 0 0 -4.6036 1.2416 -6.3805 C 0 0 0 0 0 0 -5.2115 1.7263 -7.5562 C 0 0 0 0 0 0 -5.7913 3.0155 -7.5901 C 0 0 0 0 0 0 -5.7416 3.8111 -6.4223 C 0 0 0 0 0 0 -5.1330 3.3275 -5.2465 C 0 0 0 0 0 0 -6.4297 3.5234 -8.8223 N 0 3 0 0 0 0 -6.9067 4.6537 -8.8039 O 0 0 0 0 0 0 -6.4520 2.7914 -9.8068 O 0 5 0 0 0 0 -2.7166 0.6681 -1.3306 N 0 0 0 0 0 0 -1.9817 0.2223 -0.1607 C 0 0 0 0 0 0 -0.7302 -0.5817 -0.4868 C 0 0 0 0 0 0 -0.7247 -1.4543 -1.5989 C 0 0 0 0 0 0 0.4216 -2.2068 -1.9107 C 0 0 0 0 0 0 1.5690 -2.0967 -1.1066 C 0 0 0 0 0 0 1.5679 -1.2408 0.0108 C 0 0 0 0 0 0 0.4179 -0.4768 0.3366 C 0 0 0 0 0 0 0.3525 0.3708 1.4234 O 0 0 0 0 0 0 1.4932 0.4893 2.2606 C 0 0 0 0 0 0 -10.9831 7.1741 -1.1306 H 0 0 0 0 0 0 -9.7585 7.8539 -0.0302 H 0 0 0 0 0 0 -9.4969 7.8649 -1.7697 H 0 0 0 0 0 0 -11.1877 6.3436 1.0542 H 0 0 0 0 0 0 -11.7901 4.6637 2.7302 H 0 0 0 0 0 0 -10.6458 2.4553 2.7725 H 0 0 0 0 0 0 -8.8783 1.9460 1.1146 H 0 0 0 0 0 0 -7.4821 4.4608 -1.2972 H 0 0 0 0 0 0 -8.3563 3.0046 -1.7139 H 0 0 0 0 0 0 -6.7111 2.7122 0.6603 H 0 0 0 0 0 0 -4.1575 0.2561 -6.3796 H 0 0 0 0 0 0 -5.2290 1.1037 -8.4397 H 0 0 0 0 0 0 -6.1715 4.8029 -6.4267 H 0 0 0 0 0 0 -5.1017 3.9645 -4.3734 H 0 0 0 0 0 0 -2.2254 0.4970 -2.2030 H 0 0 0 0 0 0 -2.6369 -0.3864 0.4636 H 0 0 0 0 0 0 -1.7215 1.1029 0.4276 H 0 0 0 0 0 0 -1.6046 -1.5586 -2.2167 H 0 0 0 0 0 0 0.4185 -2.8700 -2.7638 H 0 0 0 0 0 0 2.4509 -2.6740 -1.3431 H 0 0 0 0 0 0 2.4668 -1.1912 0.6051 H 0 0 0 0 0 0 1.2764 1.1920 3.0650 H 0 0 0 0 0 0 1.7524 -0.4659 2.7192 H 0 0 0 0 0 0 2.3532 0.8738 1.7108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 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 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 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 24 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 27 28 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 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01070295 > 21.4052 > 9.99064e-05 > 1 $$$$ ZINC01071242 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -2.4025 5.2879 9.3935 C 0 0 0 0 0 0 -3.3114 4.7615 8.2794 C 0 0 0 0 0 0 -2.5109 4.2594 7.2238 O 0 0 0 0 0 0 -3.1043 3.7413 6.1312 C 0 0 0 0 0 0 -4.3265 3.6766 5.9877 O 0 0 0 0 0 0 -2.1289 3.2542 5.1124 C 0 0 0 0 0 0 -2.6077 2.6811 3.9137 C 0 0 0 0 0 0 -1.7122 2.2115 2.9334 C 0 0 0 0 0 0 -0.3185 2.3010 3.1306 C 0 0 0 0 0 0 0.1662 2.8800 4.3276 C 0 0 0 0 0 0 -0.7307 3.3492 5.3076 C 0 0 0 0 0 0 0.5139 1.8108 2.0876 N 0 0 0 0 0 0 1.8444 1.6252 2.0426 C 0 0 0 0 0 0 2.6226 1.8631 2.9634 O 0 0 0 0 0 0 2.3936 1.0650 0.7281 C 0 0 0 0 0 0 1.3254 0.8678 -0.1998 O 0 0 0 0 0 0 1.6343 0.3917 -1.4542 C 0 0 0 0 0 0 2.9444 0.0461 -1.8758 C 0 0 0 0 0 0 3.1681 -0.4317 -3.1828 C 0 0 0 0 0 0 2.0870 -0.5652 -4.0736 C 0 0 0 0 0 0 0.7829 -0.2294 -3.6675 C 0 0 0 0 0 0 0.5622 0.2463 -2.3598 C 0 0 0 0 0 0 2.3677 -1.1409 -5.7475 S 0 0 0 0 0 0 3.7320 -1.6739 -5.8747 O 0 0 0 0 0 0 1.1956 -1.9037 -6.1993 O 0 0 0 0 0 0 2.3271 0.3057 -6.6795 N 0 0 0 0 0 0 2.8907 1.4961 -6.4086 C 0 0 0 0 0 0 4.1700 1.5702 -5.8157 C 0 0 0 0 0 0 4.7523 2.8183 -5.5190 C 0 0 0 0 0 0 4.0572 4.0033 -5.8286 C 0 0 0 0 0 0 2.7881 3.9376 -6.4332 C 0 0 0 0 0 0 2.1997 2.6896 -6.7276 C 0 0 0 0 0 0 0.8258 2.6495 -7.3751 C 0 0 0 0 0 0 6.1256 2.8834 -4.8830 C 0 0 0 0 0 0 -1.7634 4.4959 9.7846 H 0 0 0 0 0 0 -1.7601 6.0898 9.0291 H 0 0 0 0 0 0 -2.9922 5.6815 10.2214 H 0 0 0 0 0 0 -3.9547 5.5610 7.9086 H 0 0 0 0 0 0 -3.9579 3.9705 8.6628 H 0 0 0 0 0 0 -3.6720 2.5987 3.7413 H 0 0 0 0 0 0 -2.1113 1.7779 2.0280 H 0 0 0 0 0 0 1.2229 2.9821 4.5218 H 0 0 0 0 0 0 -0.3263 3.7839 6.2103 H 0 0 0 0 0 0 0.0522 1.5264 1.2358 H 0 0 0 0 0 0 2.8998 0.1219 0.9392 H 0 0 0 0 0 0 3.1247 1.7709 0.3311 H 0 0 0 0 0 0 3.7967 0.1375 -1.2198 H 0 0 0 0 0 0 4.1641 -0.6932 -3.5097 H 0 0 0 0 0 0 -0.0368 -0.3390 -4.3624 H 0 0 0 0 0 0 -0.4398 0.5043 -2.0493 H 0 0 0 0 0 0 1.5408 0.3299 -7.3052 H 0 0 0 0 0 0 4.7200 0.6667 -5.5958 H 0 0 0 0 0 0 4.4962 4.9667 -5.6112 H 0 0 0 0 0 0 2.2693 4.8552 -6.6697 H 0 0 0 0 0 0 0.1271 2.0885 -6.7538 H 0 0 0 0 0 0 0.4204 3.6524 -7.5114 H 0 0 0 0 0 0 0.8817 2.1753 -8.3554 H 0 0 0 0 0 0 6.8968 2.8782 -5.6537 H 0 0 0 0 0 0 6.2394 3.7905 -4.2888 H 0 0 0 0 0 0 6.2910 2.0285 -4.2266 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 38 1 0 0 0 2 39 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 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 13 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 15 46 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 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 24 2 0 0 0 23 25 2 0 0 0 23 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 34 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC01071242 > -9.6402 > 8.18066e-05 > 1 $$$$ ZINC01075715 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 0.9534 -2.9408 -0.9117 C 0 0 0 0 0 0 1.1988 -3.5082 -2.2973 C 0 0 0 0 0 0 1.4756 -4.8831 -2.4491 C 0 0 0 0 0 0 1.7028 -5.4137 -3.7317 C 0 0 0 0 0 0 1.6458 -4.5862 -4.8672 C 0 0 0 0 0 0 1.3649 -3.2137 -4.7179 C 0 0 0 0 0 0 1.1413 -2.6624 -3.4299 C 0 0 0 0 0 0 0.8698 -1.3316 -3.2042 O 0 0 0 0 0 0 0.7043 -0.4654 -4.3276 C 0 0 0 0 0 0 0.3602 0.9428 -3.8360 C 0 0 0 0 0 0 0.0037 1.7970 -4.6442 O 0 0 0 0 0 0 0.4902 1.1380 -2.5152 N 0 0 0 0 0 0 0.2273 2.2730 -1.7049 C 0 0 0 0 0 0 -0.2224 3.5222 -2.1962 C 0 0 0 0 0 0 -0.4670 4.5856 -1.3052 C 0 0 0 0 0 0 -0.2649 4.4127 0.0773 C 0 0 0 0 0 0 0.1843 3.1733 0.5706 C 0 0 0 0 0 0 0.4272 2.1056 -0.3166 C 0 0 0 0 0 0 0.8780 0.9011 0.1632 O 0 0 0 0 0 0 -0.0152 0.0831 0.8090 C 0 0 0 0 0 0 0.4028 -0.5771 1.9812 C 0 0 0 0 0 0 -0.4700 -1.4537 2.6549 C 0 0 0 0 0 0 -1.7673 -1.6774 2.1551 C 0 0 0 0 0 0 -2.1903 -1.0245 0.9814 C 0 0 0 0 0 0 -1.3170 -0.1484 0.3080 C 0 0 0 0 0 0 2.0944 -7.1512 -3.9173 S 0 0 0 0 0 0 1.6642 -7.8756 -2.7127 O 0 0 0 0 0 0 1.6710 -7.5783 -5.2577 O 0 0 0 0 0 0 3.8117 -7.1448 -3.9302 N 0 0 2 0 0 0 4.5643 -6.7942 -2.7249 C 0 0 0 0 0 0 5.1688 -5.3826 -2.8584 C 0 0 0 0 0 0 6.0129 -5.0245 -1.6252 C 0 0 0 0 0 0 7.1078 -6.0744 -1.3736 C 0 0 0 0 0 0 6.5076 -7.4844 -1.2463 C 0 0 0 0 0 0 5.6598 -7.8458 -2.4767 C 0 0 0 0 0 0 -0.0767 -2.5945 -0.8264 H 0 0 0 0 0 0 1.1245 -3.6849 -0.1336 H 0 0 0 0 0 0 1.6151 -2.0954 -0.7212 H 0 0 0 0 0 0 1.5207 -5.5403 -1.5925 H 0 0 0 0 0 0 1.8154 -5.0112 -5.8460 H 0 0 0 0 0 0 1.3279 -2.6068 -5.6097 H 0 0 0 0 0 0 -0.1022 -0.8185 -4.9721 H 0 0 0 0 0 0 1.6224 -0.4120 -4.9142 H 0 0 0 0 0 0 0.7981 0.3147 -2.0149 H 0 0 0 0 0 0 -0.3885 3.6915 -3.2491 H 0 0 0 0 0 0 -0.8107 5.5363 -1.6867 H 0 0 0 0 0 0 -0.4525 5.2302 0.7584 H 0 0 0 0 0 0 0.3427 3.0378 1.6303 H 0 0 0 0 0 0 1.3995 -0.4106 2.3630 H 0 0 0 0 0 0 -0.1436 -1.9550 3.5547 H 0 0 0 0 0 0 -2.4379 -2.3497 2.6715 H 0 0 0 0 0 0 -3.1848 -1.1964 0.5955 H 0 0 0 0 0 0 -1.6520 0.3403 -0.5955 H 0 0 0 0 0 0 4.1806 -6.7702 -4.8010 H 0 0 0 0 0 0 3.8841 -6.8093 -1.8708 H 0 0 0 0 0 0 5.7960 -5.3268 -3.7494 H 0 0 0 0 0 0 4.3833 -4.6372 -2.9857 H 0 0 0 0 0 0 5.3667 -4.9523 -0.7492 H 0 0 0 0 0 0 6.4642 -4.0404 -1.7562 H 0 0 0 0 0 0 7.6636 -5.8239 -0.4690 H 0 0 0 0 0 0 7.8292 -6.0562 -2.1919 H 0 0 0 0 0 0 5.8888 -7.5401 -0.3496 H 0 0 0 0 0 0 7.3034 -8.2186 -1.1159 H 0 0 0 0 0 0 5.2067 -8.8284 -2.3352 H 0 0 0 0 0 0 6.3064 -7.9280 -3.3515 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 39 1 0 0 0 4 5 1 0 0 0 4 26 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 8 9 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 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 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 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 M END > ZINC01075715 > -3.16101 > 0.000108156 > 1 > 29_S_26_30_54 $$$$ ZINC01077958 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -1.6463 7.4303 -10.0828 C 0 0 0 0 0 0 -2.6413 7.3790 -8.9201 C 0 0 0 0 0 0 -1.9463 7.0641 -7.7263 O 0 0 0 0 0 0 -2.6281 6.9658 -6.5690 C 0 0 0 0 0 0 -3.8454 7.1367 -6.4803 O 0 0 0 0 0 0 -1.7575 6.6287 -5.4048 C 0 0 0 0 0 0 -2.3363 6.4935 -4.1234 C 0 0 0 0 0 0 -1.5416 6.1756 -3.0049 C 0 0 0 0 0 0 -0.1524 5.9768 -3.1456 C 0 0 0 0 0 0 0.4345 6.1243 -4.4245 C 0 0 0 0 0 0 -0.3615 6.4427 -5.5423 C 0 0 0 0 0 0 0.5886 5.6795 -1.9697 N 0 0 0 0 0 0 1.7990 5.1045 -1.8586 C 0 0 0 0 0 0 2.4612 4.6767 -2.7999 O 0 0 0 0 0 0 2.3568 4.9438 -0.4431 C 0 0 0 0 0 0 3.7755 5.5491 -0.3126 C 0 0 1 0 0 0 4.4367 5.2366 -1.1230 H 0 0 0 0 0 0 3.7614 7.0586 -0.2157 C 0 0 0 0 0 0 3.3188 7.7975 -1.0939 O 0 0 0 0 0 0 4.2590 7.4269 0.9667 N 0 0 0 0 0 0 4.6398 6.3638 1.7271 C 0 0 0 0 0 0 5.2536 6.3952 3.2874 S 0 0 0 0 0 0 4.3760 5.2500 0.9807 N 0 0 0 0 0 0 4.9208 3.9023 1.2158 C 0 0 0 0 0 0 6.4412 3.8223 1.2814 C 0 0 0 0 0 0 7.0628 3.0483 2.2966 C 0 0 0 0 0 0 8.4713 2.9652 2.3841 C 0 0 0 0 0 0 9.2291 3.6668 1.4341 C 0 0 0 0 0 0 8.6313 4.4125 0.4404 C 0 0 0 0 0 0 7.2360 4.5103 0.3296 C 0 0 0 0 0 0 9.5851 4.9814 -0.3387 O 0 0 0 0 0 0 10.8151 4.5758 0.2045 C 0 0 0 0 0 0 10.5783 3.7444 1.3118 O 0 0 0 0 0 0 4.5336 8.8362 1.2977 C 0 0 0 0 0 0 5.8637 9.3168 0.7362 C 0 0 0 0 0 0 7.0303 9.2658 1.5280 C 0 0 0 0 0 0 8.2661 9.6831 0.9975 C 0 0 0 0 0 0 8.3414 10.1551 -0.3269 C 0 0 0 0 0 0 7.1795 10.2097 -1.1204 C 0 0 0 0 0 0 5.9438 9.7913 -0.5903 C 0 0 0 0 0 0 -0.8825 8.1891 -9.9115 H 0 0 0 0 0 0 -1.1448 6.4709 -10.2118 H 0 0 0 0 0 0 -2.1537 7.6710 -11.0169 H 0 0 0 0 0 0 -3.4071 6.6260 -9.1125 H 0 0 0 0 0 0 -3.1453 8.3407 -8.8128 H 0 0 0 0 0 0 -3.4004 6.6350 -3.9938 H 0 0 0 0 0 0 -2.0161 6.0799 -2.0394 H 0 0 0 0 0 0 1.4980 6.0073 -4.5719 H 0 0 0 0 0 0 0.1189 6.5449 -6.5047 H 0 0 0 0 0 0 0.1275 5.9104 -1.1055 H 0 0 0 0 0 0 1.6789 5.3865 0.2881 H 0 0 0 0 0 0 2.3831 3.8750 -0.2321 H 0 0 0 0 0 0 4.4935 3.5154 2.1425 H 0 0 0 0 0 0 4.5919 3.2220 0.4291 H 0 0 0 0 0 0 6.4611 2.5225 3.0237 H 0 0 0 0 0 0 8.9528 2.3857 3.1576 H 0 0 0 0 0 0 6.7998 5.1004 -0.4617 H 0 0 0 0 0 0 11.3809 5.4529 0.5208 H 0 0 0 0 0 0 11.3854 4.0300 -0.5480 H 0 0 0 0 0 0 3.7408 9.4669 0.8907 H 0 0 0 0 0 0 4.5000 9.0219 2.3717 H 0 0 0 0 0 0 6.9864 8.9014 2.5446 H 0 0 0 0 0 0 9.1567 9.6382 1.6074 H 0 0 0 0 0 0 9.2899 10.4741 -0.7341 H 0 0 0 0 0 0 7.2356 10.5699 -2.1373 H 0 0 0 0 0 0 5.0585 9.8315 -1.2098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 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 34 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 53 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 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 57 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 M END > ZINC01077958 > 16_S_23_18_15_17 > 7.36705 > 7.99806e-05 > 1 > 16_S_23_18_15_17 $$$$ ZINC01079564 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.6004 2.8074 -6.2008 C 0 0 0 0 0 0 0.9600 2.4487 -4.8732 C 0 0 0 0 0 0 1.5997 1.5295 -4.0146 C 0 0 0 0 0 0 1.0104 1.1964 -2.7819 C 0 0 0 0 0 0 -0.2196 1.7630 -2.4029 C 0 0 0 0 0 0 -0.8598 2.6803 -3.2590 C 0 0 0 0 0 0 -0.2732 3.0340 -4.5018 C 0 0 0 0 0 0 -0.8369 3.9249 -5.3887 O 0 0 0 0 0 0 -2.0675 4.5548 -5.0299 C 0 0 0 0 0 0 -2.4989 5.5136 -6.1422 C 0 0 0 0 0 0 -3.4698 6.2448 -5.9623 O 0 0 0 0 0 0 -1.7519 5.4833 -7.2590 N 0 0 0 0 0 0 -1.8636 6.2289 -8.4635 C 0 0 0 0 0 0 -0.7755 6.1671 -9.3604 C 0 0 0 0 0 0 -0.8126 6.8688 -10.5805 C 0 0 0 0 0 0 -1.9387 7.6409 -10.9211 C 0 0 0 0 0 0 -3.0367 7.6942 -10.0376 C 0 0 0 0 0 0 -3.0017 6.9943 -8.8161 C 0 0 0 0 0 0 -1.9548 8.3088 -12.1187 O 0 0 0 0 0 0 -2.1980 9.6584 -12.0954 C 0 0 0 0 0 0 -1.3782 10.5347 -11.3516 C 0 0 0 0 0 0 -1.6427 11.9184 -11.3465 C 0 0 0 0 0 0 -2.7239 12.4316 -12.0894 C 0 0 0 0 0 0 -3.5387 11.5606 -12.8389 C 0 0 0 0 0 0 -3.2738 10.1770 -12.8429 C 0 0 0 0 0 0 1.8474 0.0575 -1.6814 S 0 0 0 0 0 0 2.6481 -0.8660 -2.4961 O 0 0 0 0 0 0 0.8917 -0.4354 -0.6794 O 0 0 0 0 0 0 2.9600 1.0759 -0.8661 N 0 0 2 0 0 0 2.4760 2.0526 0.1091 C 0 0 0 0 0 0 3.1266 3.4292 -0.1206 C 0 0 0 0 0 0 2.7680 4.0200 -1.4950 C 0 0 0 0 0 0 2.7336 4.4024 0.9991 C 0 0 0 0 0 0 0.9355 2.5422 -7.0232 H 0 0 0 0 0 0 1.7964 3.8789 -6.2484 H 0 0 0 0 0 0 2.5449 2.2825 -6.3468 H 0 0 0 0 0 0 2.5403 1.0729 -4.2872 H 0 0 0 0 0 0 -0.6628 1.4915 -1.4556 H 0 0 0 0 0 0 -1.8019 3.0958 -2.9352 H 0 0 0 0 0 0 -2.8551 3.8130 -4.8891 H 0 0 0 0 0 0 -1.9550 5.1237 -4.1056 H 0 0 0 0 0 0 -0.9724 4.8456 -7.1882 H 0 0 0 0 0 0 0.1010 5.5832 -9.1211 H 0 0 0 0 0 0 0.0247 6.8176 -11.2607 H 0 0 0 0 0 0 -3.9102 8.2745 -10.2961 H 0 0 0 0 0 0 -3.8658 7.0572 -8.1725 H 0 0 0 0 0 0 -0.5479 10.1433 -10.7822 H 0 0 0 0 0 0 -1.0155 12.5852 -10.7729 H 0 0 0 0 0 0 -2.9269 13.4930 -12.0859 H 0 0 0 0 0 0 -4.3666 11.9529 -13.4115 H 0 0 0 0 0 0 -3.8970 9.5085 -13.4186 H 0 0 0 0 0 0 3.6870 1.4138 -1.4919 H 0 0 0 0 0 0 1.3887 2.1271 0.0565 H 0 0 0 0 0 0 2.7071 1.6773 1.1072 H 0 0 0 0 0 0 4.2105 3.3079 -0.0754 H 0 0 0 0 0 0 3.1313 3.3963 -2.3112 H 0 0 0 0 0 0 1.6892 4.1280 -1.6134 H 0 0 0 0 0 0 3.2138 5.0065 -1.6260 H 0 0 0 0 0 0 3.0235 4.0157 1.9769 H 0 0 0 0 0 0 3.2237 5.3685 0.8737 H 0 0 0 0 0 0 1.6570 4.5758 1.0174 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 26 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 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 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 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 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 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 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 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 31 32 1 0 0 0 31 33 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 M END > ZINC01079564 > -8.04268 > 5.7035e-05 > 1 > 29_S_26_30_52 $$$$ ZINC01084120 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -4.1123 4.2128 -0.1327 C 0 0 0 0 0 0 -3.9913 3.6964 1.2938 C 0 0 0 0 0 0 -4.8771 2.8475 1.7196 N 0 0 0 0 0 0 -4.7403 2.3402 3.0164 C 0 0 0 0 0 0 -5.6888 1.4143 3.4958 C 0 0 0 0 0 0 -5.5670 0.8791 4.7930 C 0 0 0 0 0 0 -4.4947 1.2674 5.6192 C 0 0 0 0 0 0 -3.5436 2.1930 5.1475 C 0 0 0 0 0 0 -3.6660 2.7305 3.8478 C 0 0 0 0 0 0 -2.6690 3.7173 3.3096 C 0 0 0 0 0 0 -1.7065 4.0665 3.9990 O 0 0 0 0 0 0 -2.9110 4.2019 2.0646 N 0 0 0 0 0 0 -1.8517 5.0225 1.4375 C 0 0 0 0 0 0 -0.5874 4.2213 1.1750 C 0 0 0 0 0 0 0.5704 4.8509 1.3194 N 0 0 0 0 0 0 1.5978 4.0552 1.0852 C 0 0 0 0 0 0 1.5801 2.7768 0.7354 N 0 0 0 0 0 0 0.3532 2.3104 0.6239 C 0 0 0 0 0 0 -0.7784 2.9693 0.7891 N 0 0 0 0 0 0 0.2600 0.9780 0.3148 N 0 0 0 0 0 0 -0.7047 0.0648 0.5437 C 0 0 0 0 0 0 -2.0495 0.2818 0.1698 C 0 0 0 0 0 0 -3.0501 -0.6591 0.4733 C 0 0 0 0 0 0 -2.6801 -1.8569 1.1291 C 0 0 0 0 0 0 -1.3354 -2.0952 1.4744 C 0 0 0 0 0 0 -0.3343 -1.1353 1.1864 C 0 0 0 0 0 0 1.0017 -1.2937 1.4990 O 0 0 0 0 0 0 1.3882 -2.4486 2.2280 C 0 0 0 0 0 0 -4.3387 -0.3461 0.1013 O 0 0 0 0 0 0 -5.3943 -1.1053 0.6700 C 0 0 0 0 0 0 2.8126 4.6790 1.2446 N 0 0 0 0 0 0 4.0997 4.2786 1.2365 C 0 0 0 0 0 0 4.5863 3.3318 0.3069 C 0 0 0 0 0 0 5.9435 2.9556 0.3154 C 0 0 0 0 0 0 6.8286 3.5276 1.2486 C 0 0 0 0 0 0 6.3534 4.4785 2.1715 C 0 0 0 0 0 0 4.9959 4.8545 2.1626 C 0 0 0 0 0 0 -3.2326 3.9445 -0.7189 H 0 0 0 0 0 0 -4.9733 3.7594 -0.6253 H 0 0 0 0 0 0 -4.2607 5.2924 -0.1488 H 0 0 0 0 0 0 -6.5116 1.1104 2.8650 H 0 0 0 0 0 0 -6.2971 0.1694 5.1535 H 0 0 0 0 0 0 -4.4001 0.8559 6.6138 H 0 0 0 0 0 0 -2.7189 2.4893 5.7807 H 0 0 0 0 0 0 -1.6048 5.8359 2.1229 H 0 0 0 0 0 0 -2.1322 5.5341 0.5210 H 0 0 0 0 0 0 1.1733 0.5546 0.3793 H 0 0 0 0 0 0 -2.3322 1.1940 -0.3332 H 0 0 0 0 0 0 -3.4109 -2.6128 1.3713 H 0 0 0 0 0 0 -1.0984 -3.0250 1.9664 H 0 0 0 0 0 0 1.1969 -3.3603 1.6606 H 0 0 0 0 0 0 2.4585 -2.4047 2.4292 H 0 0 0 0 0 0 0.8746 -2.5045 3.1888 H 0 0 0 0 0 0 -6.3476 -0.6468 0.4074 H 0 0 0 0 0 0 -5.4008 -2.1258 0.2856 H 0 0 0 0 0 0 -5.3291 -1.1287 1.7588 H 0 0 0 0 0 0 2.6700 5.5977 1.6269 H 0 0 0 0 0 0 3.9230 2.8864 -0.4203 H 0 0 0 0 0 0 6.3025 2.2274 -0.3967 H 0 0 0 0 0 0 7.8697 3.2381 1.2554 H 0 0 0 0 0 0 7.0298 4.9202 2.8884 H 0 0 0 0 0 0 4.6501 5.5839 2.8805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 12 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 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 13 14 1 0 0 0 13 45 1 0 0 0 13 46 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 31 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 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 29 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 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC01084120 > -236.942 > 8.01408e-05 > 1 $$$$ ZINC01088121 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -5.6839 -6.8177 13.2836 C 0 0 0 0 0 0 -5.1216 -5.8894 12.2004 C 0 0 0 0 0 0 -5.9790 -4.6325 11.9952 C 0 0 0 0 0 0 -5.4095 -3.7258 10.9212 C 0 0 0 0 0 0 -5.7982 -3.8874 9.5768 C 0 0 0 0 0 0 -5.2646 -3.0467 8.5815 C 0 0 0 0 0 0 -4.3381 -2.0368 8.9091 C 0 0 0 0 0 0 -3.9488 -1.8802 10.2629 C 0 0 0 0 0 0 -4.4819 -2.7206 11.2596 C 0 0 0 0 0 0 -3.8686 -1.2619 7.8717 O 0 0 0 0 0 0 -2.9296 -0.2294 8.1746 C 0 0 0 0 0 0 -2.5397 0.5071 6.8908 C 0 0 0 0 0 0 -1.6862 1.3905 6.9383 O 0 0 0 0 0 0 -3.1747 0.1109 5.7746 N 0 0 0 0 0 0 -3.0455 0.5642 4.4347 C 0 0 0 0 0 0 -2.4222 1.7855 4.0741 C 0 0 0 0 0 0 -2.3377 2.1671 2.7202 C 0 0 0 0 0 0 -2.8800 1.3347 1.7242 C 0 0 0 0 0 0 -3.5182 0.1294 2.0710 C 0 0 0 0 0 0 -3.6000 -0.2528 3.4244 C 0 0 0 0 0 0 -2.7460 1.8186 0.0025 S 0 0 0 0 0 0 -2.8692 3.2814 -0.0920 O 0 0 0 0 0 0 -3.5698 0.9395 -0.8417 O 0 0 0 0 0 0 -1.1041 1.5003 -0.4269 N 0 0 0 0 0 0 -0.3124 0.4451 -0.1696 C 0 0 0 0 0 0 0.9747 0.3997 -0.7201 C 0 0 0 0 0 0 1.7541 -0.7177 -0.4058 C 0 0 0 0 0 0 1.2951 -1.6979 0.3905 N 0 0 0 0 0 0 0.0607 -1.5521 0.8621 C 0 0 0 0 0 0 -0.7554 -0.5376 0.6243 N 0 0 0 0 0 0 -0.4562 -2.5007 1.6744 O 0 0 0 0 0 0 0.3507 -3.6277 1.9962 C 0 0 0 0 0 0 3.0276 -0.8144 -0.9231 O 0 0 0 0 0 0 3.7966 -1.9635 -0.5858 C 0 0 0 0 0 0 -5.7365 -6.3128 14.2487 H 0 0 0 0 0 0 -6.6872 -7.1604 13.0288 H 0 0 0 0 0 0 -5.0537 -7.6992 13.4050 H 0 0 0 0 0 0 -5.0462 -6.4368 11.2598 H 0 0 0 0 0 0 -4.1050 -5.5977 12.4675 H 0 0 0 0 0 0 -6.0569 -4.0739 12.9291 H 0 0 0 0 0 0 -6.9975 -4.9126 11.7222 H 0 0 0 0 0 0 -6.5052 -4.6572 9.3032 H 0 0 0 0 0 0 -5.5700 -3.1794 7.5542 H 0 0 0 0 0 0 -3.2419 -1.1238 10.5671 H 0 0 0 0 0 0 -4.1735 -2.5910 12.2870 H 0 0 0 0 0 0 -2.0268 -0.6483 8.6217 H 0 0 0 0 0 0 -3.3600 0.4923 8.8704 H 0 0 0 0 0 0 -3.8018 -0.6644 5.9376 H 0 0 0 0 0 0 -2.0044 2.4490 4.8162 H 0 0 0 0 0 0 -1.8602 3.0940 2.4387 H 0 0 0 0 0 0 -3.9206 -0.5025 1.2926 H 0 0 0 0 0 0 -4.0816 -1.1870 3.6739 H 0 0 0 0 0 0 -0.7212 2.2023 -1.0324 H 0 0 0 0 0 0 1.3680 1.1737 -1.3607 H 0 0 0 0 0 0 -0.2052 -4.2942 2.6549 H 0 0 0 0 0 0 0.6205 -4.1918 1.1022 H 0 0 0 0 0 0 1.2615 -3.3286 2.5171 H 0 0 0 0 0 0 3.9584 -2.0309 0.4911 H 0 0 0 0 0 0 3.3142 -2.8793 -0.9306 H 0 0 0 0 0 0 4.7729 -1.9008 -1.0655 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 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 53 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC01088121 > -127.122 > 6.38191e-05 > 1 $$$$ ZINC01088374 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -12.8245 15.4817 -1.1603 C 0 0 0 0 0 0 -12.1488 14.2390 -0.6091 C 0 0 0 0 0 0 -11.7056 14.2270 0.7291 C 0 0 0 0 0 0 -11.0769 13.0875 1.2652 C 0 0 0 0 0 0 -10.8801 11.9371 0.4637 C 0 0 0 0 0 0 -11.3292 11.9544 -0.8709 C 0 0 0 0 0 0 -11.9597 13.0927 -1.4155 C 0 0 0 0 0 0 -12.4268 13.0663 -2.8599 C 0 0 0 0 0 0 -10.2728 10.7812 0.8995 O 0 0 0 0 0 0 -9.6855 10.7795 2.1940 C 0 0 0 0 0 0 -8.9814 9.4683 2.3534 C 0 0 0 0 0 0 -9.3697 8.4862 3.1747 N 0 0 0 0 0 0 -8.4385 7.4649 3.0152 N 0 0 0 0 0 0 -7.5550 7.9016 2.1099 C 0 0 0 0 0 0 -7.8619 9.1373 1.6904 N 0 0 0 0 0 0 -7.1561 9.9256 0.7579 C 0 0 0 0 0 0 -5.9592 10.5668 1.1415 C 0 0 0 0 0 0 -5.2579 11.3610 0.2132 C 0 0 0 0 0 0 -5.7522 11.5172 -1.0967 C 0 0 0 0 0 0 -6.9471 10.8774 -1.4804 C 0 0 0 0 0 0 -7.6479 10.0799 -0.5553 C 0 0 0 0 0 0 -6.1548 7.0004 1.5265 S 0 0 0 0 0 0 -6.4203 5.4379 2.4362 C 0 0 0 0 0 0 -5.3781 4.3522 2.1646 C 0 0 0 0 0 0 -5.5022 3.2601 2.7129 O 0 0 0 0 0 0 -4.3829 4.6734 1.3190 N 0 0 0 0 0 0 -3.2787 3.9040 0.8627 C 0 0 0 0 0 0 -2.5513 4.4121 -0.2330 C 0 0 0 0 0 0 -1.4357 3.7193 -0.7400 C 0 0 0 0 0 0 -1.0178 2.5044 -0.1472 C 0 0 0 0 0 0 -1.7466 1.9955 0.9476 C 0 0 0 0 0 0 -2.8622 2.6884 1.4546 C 0 0 0 0 0 0 0.0858 1.7348 -0.6082 N 0 0 0 0 0 0 1.1027 2.0946 -1.4104 C 0 0 0 0 0 0 1.2620 3.2141 -1.8884 O 0 0 0 0 0 0 2.1244 1.0066 -1.7112 C 0 0 0 0 0 0 -13.8388 15.2514 -1.4868 H 0 0 0 0 0 0 -12.8865 16.2689 -0.4086 H 0 0 0 0 0 0 -12.2664 15.8748 -2.0102 H 0 0 0 0 0 0 -11.8475 15.0947 1.3567 H 0 0 0 0 0 0 -10.7603 13.1242 2.2959 H 0 0 0 0 0 0 -11.1824 11.0748 -1.4805 H 0 0 0 0 0 0 -13.5039 13.2243 -2.9155 H 0 0 0 0 0 0 -11.9303 13.8470 -3.4363 H 0 0 0 0 0 0 -12.2053 12.1094 -3.3333 H 0 0 0 0 0 0 -10.4490 10.8775 2.9672 H 0 0 0 0 0 0 -8.9631 11.5892 2.3079 H 0 0 0 0 0 0 -5.5748 10.4502 2.1447 H 0 0 0 0 0 0 -4.3404 11.8510 0.5059 H 0 0 0 0 0 0 -5.2148 12.1285 -1.8079 H 0 0 0 0 0 0 -7.3281 10.9995 -2.4841 H 0 0 0 0 0 0 -8.5671 9.5951 -0.8530 H 0 0 0 0 0 0 -7.4025 5.0378 2.1817 H 0 0 0 0 0 0 -6.4276 5.6424 3.5074 H 0 0 0 0 0 0 -4.4722 5.6019 0.9310 H 0 0 0 0 0 0 -2.8447 5.3387 -0.7044 H 0 0 0 0 0 0 -0.9211 4.1393 -1.5909 H 0 0 0 0 0 0 -1.4548 1.0693 1.4200 H 0 0 0 0 0 0 -3.3774 2.2667 2.3040 H 0 0 0 0 0 0 0.1345 0.7948 -0.2507 H 0 0 0 0 0 0 1.6457 0.1506 -2.1865 H 0 0 0 0 0 0 2.8917 1.3845 -2.3879 H 0 0 0 0 0 0 2.6137 0.6764 -0.7950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 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 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 48 1 0 0 0 18 19 1 0 0 0 18 49 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 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC01088374 > 2.83791 > 8.09234e-05 > 1 $$$$ ZINC01088883 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.3556 12.3333 -3.0057 C 0 0 0 0 0 0 -2.4522 11.8618 -2.0492 C 0 0 0 0 0 0 -3.4889 11.2680 -2.8168 O 0 0 0 0 0 0 -4.5975 10.7851 -2.1567 C 0 0 0 0 0 0 -5.6229 10.2394 -2.9539 C 0 0 0 0 0 0 -6.7923 9.7169 -2.3704 C 0 0 0 0 0 0 -6.9474 9.7305 -0.9669 C 0 0 0 0 0 0 -5.9288 10.2820 -0.1592 C 0 0 0 0 0 0 -4.7619 10.8049 -0.7491 C 0 0 0 0 0 0 -8.1203 9.1780 -0.3684 N 0 0 0 0 0 0 -9.1456 10.0310 -0.0893 C 0 0 0 0 0 0 -9.1043 11.2491 -0.2900 O 0 0 0 0 0 0 -10.3837 9.4179 0.4966 C 0 0 0 0 0 0 -11.5143 10.2009 0.8175 C 0 0 0 0 0 0 -12.6611 9.5919 1.3629 C 0 0 0 0 0 0 -12.6780 8.2019 1.5874 C 0 0 0 0 0 0 -11.5501 7.4212 1.2674 C 0 0 0 0 0 0 -10.3995 8.0254 0.7211 C 0 0 0 0 0 0 -9.2912 7.2318 0.4150 N 0 0 0 0 0 0 -8.2277 7.7842 -0.0890 C 0 0 0 0 0 0 -6.7097 6.8456 -0.5039 S 0 0 0 0 0 0 -7.1939 5.1539 -0.0323 C 0 0 0 0 0 0 -6.1131 4.0937 -0.2471 C 0 0 0 0 0 0 -6.2337 3.0101 0.3184 O 0 0 0 0 0 0 -5.0860 4.4211 -1.0531 N 0 0 0 0 0 0 -3.9491 3.6584 -1.4342 C 0 0 0 0 0 0 -2.8621 4.3601 -1.9946 C 0 0 0 0 0 0 -1.7041 3.6775 -2.4125 C 0 0 0 0 0 0 -1.6188 2.2704 -2.2899 C 0 0 0 0 0 0 -2.7066 1.5691 -1.7299 C 0 0 0 0 0 0 -3.8648 2.2515 -1.3118 C 0 0 0 0 0 0 -0.4803 1.5082 -2.6714 N 0 0 0 0 0 0 0.5469 1.8480 -3.4691 C 0 0 0 0 0 0 0.6667 2.9263 -4.0435 O 0 0 0 0 0 0 1.6144 0.7800 -3.6645 C 0 0 0 0 0 0 -0.9499 11.4975 -3.5760 H 0 0 0 0 0 0 -1.7451 13.0645 -3.7143 H 0 0 0 0 0 0 -0.5343 12.7983 -2.4605 H 0 0 0 0 0 0 -2.8360 12.7121 -1.4833 H 0 0 0 0 0 0 -2.0379 11.1390 -1.3447 H 0 0 0 0 0 0 -5.5085 10.2268 -4.0279 H 0 0 0 0 0 0 -7.5653 9.3079 -3.0049 H 0 0 0 0 0 0 -6.0380 10.3082 0.9155 H 0 0 0 0 0 0 -4.0071 11.2179 -0.0981 H 0 0 0 0 0 0 -11.5023 11.2683 0.6446 H 0 0 0 0 0 0 -13.5262 10.1911 1.6084 H 0 0 0 0 0 0 -13.5567 7.7330 2.0059 H 0 0 0 0 0 0 -11.5714 6.3552 1.4439 H 0 0 0 0 0 0 -8.0780 4.8621 -0.5996 H 0 0 0 0 0 0 -7.4763 5.1483 1.0212 H 0 0 0 0 0 0 -5.1044 5.3730 -1.3874 H 0 0 0 0 0 0 -2.8977 5.4342 -2.1044 H 0 0 0 0 0 0 -0.8909 4.2597 -2.8189 H 0 0 0 0 0 0 -2.6711 0.4952 -1.6212 H 0 0 0 0 0 0 -4.6782 1.6694 -0.9062 H 0 0 0 0 0 0 -0.4587 0.5626 -2.3261 H 0 0 0 0 0 0 1.1901 -0.1034 -4.1413 H 0 0 0 0 0 0 2.4151 1.1572 -4.3017 H 0 0 0 0 0 0 2.0502 0.4925 -2.7078 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 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 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 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 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC01088883 > 19.7021 > 6.75924e-05 > 1 $$$$ ZINC01092304 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.3215 0.4866 -5.0069 C 0 0 0 0 0 0 2.1909 -0.4592 -4.2046 C 0 0 0 0 0 0 3.4261 -0.9077 -4.7221 C 0 0 0 0 0 0 4.2402 -1.7693 -3.9589 C 0 0 0 0 0 0 3.8140 -2.1779 -2.6806 C 0 0 0 0 0 0 2.5722 -1.7538 -2.1693 C 0 0 0 0 0 0 1.7614 -0.8901 -2.9318 C 0 0 0 0 0 0 4.8880 -3.2057 -1.6760 S 0 0 0 0 0 0 5.4698 -4.2552 -2.5269 O 0 0 0 0 0 0 4.2220 -3.5488 -0.4092 O 0 0 0 0 0 0 6.2257 -2.1934 -1.2591 N 0 0 0 0 0 0 6.2494 -0.8560 -0.9575 C 0 0 0 0 0 0 7.4584 -0.3457 -0.7686 N 0 0 0 0 0 0 7.5471 0.9743 -0.4883 C 0 0 0 0 0 0 6.3889 1.7696 -0.4569 C 0 0 0 0 0 0 5.1639 1.1327 -0.6888 C 0 0 0 0 0 0 5.1149 -0.1856 -0.9171 N 0 0 0 0 0 0 3.8741 1.8435 -0.7415 C 0 0 0 0 0 0 3.7857 3.1287 -1.3151 C 0 0 0 0 0 0 2.5464 3.8057 -1.4052 C 0 0 0 0 0 0 1.3863 3.1796 -0.8997 C 0 0 0 0 0 0 1.4490 1.8951 -0.3144 C 0 0 0 0 0 0 2.7011 1.2418 -0.2386 C 0 0 0 0 0 0 0.2694 1.3460 0.1456 O 0 0 0 0 0 0 0.3146 0.0741 0.7753 C 0 0 0 0 0 0 0.1818 3.8252 -1.0057 O 0 0 0 0 0 0 -0.2029 4.4915 0.1845 C 0 0 0 0 0 0 2.3956 5.0597 -1.9608 O 0 0 0 0 0 0 3.5244 5.6750 -2.5622 C 0 0 0 0 0 0 8.9072 1.5259 -0.2375 C 0 0 0 0 0 0 9.0472 2.6474 0.6165 C 0 0 0 0 0 0 10.3029 3.2331 0.8696 C 0 0 0 0 0 0 11.4564 2.7044 0.2669 C 0 0 0 0 0 0 11.3487 1.5869 -0.5783 C 0 0 0 0 0 0 10.0935 0.9974 -0.8258 C 0 0 0 0 0 0 10.0607 -0.0970 -1.6410 O 0 0 0 0 0 0 0.4681 -0.0478 -5.4248 H 0 0 0 0 0 0 0.9460 1.2902 -4.3718 H 0 0 0 0 0 0 1.8781 0.9396 -5.8278 H 0 0 0 0 0 0 3.7581 -0.5876 -5.6994 H 0 0 0 0 0 0 5.1931 -2.1099 -4.3362 H 0 0 0 0 0 0 2.2648 -2.0737 -1.1850 H 0 0 0 0 0 0 0.8180 -0.5472 -2.5304 H 0 0 0 0 0 0 7.1196 -2.6464 -1.2409 H 0 0 0 0 0 0 6.4329 2.8314 -0.2699 H 0 0 0 0 0 0 4.6891 3.5703 -1.7043 H 0 0 0 0 0 0 2.7919 0.2553 0.1898 H 0 0 0 0 0 0 -0.6879 -0.1992 1.1041 H 0 0 0 0 0 0 0.6564 -0.6999 0.0878 H 0 0 0 0 0 0 0.9579 0.0860 1.6562 H 0 0 0 0 0 0 0.5419 5.2327 0.4777 H 0 0 0 0 0 0 -1.1471 5.0109 0.0222 H 0 0 0 0 0 0 -0.3433 3.7920 1.0094 H 0 0 0 0 0 0 3.9260 5.0664 -3.3736 H 0 0 0 0 0 0 3.2263 6.6336 -2.9867 H 0 0 0 0 0 0 4.3096 5.8692 -1.8305 H 0 0 0 0 0 0 8.1786 3.0667 1.1008 H 0 0 0 0 0 0 10.3810 4.0871 1.5276 H 0 0 0 0 0 0 12.4233 3.1482 0.4557 H 0 0 0 0 0 0 12.2351 1.1723 -1.0368 H 0 0 0 0 0 0 9.2004 -0.5058 -1.5628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 44 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 30 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 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 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 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 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 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 M END > ZINC01092304 > -95.9332 > 9.89464e-05 > 1 $$$$ ZINC01093326 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 5.7246 -1.0781 -3.6736 C 0 0 0 0 0 0 4.9883 -1.5450 -2.4351 C 0 0 0 0 0 0 4.4798 -0.6038 -1.5167 C 0 0 0 0 0 0 3.7962 -1.0382 -0.3644 C 0 0 0 0 0 0 3.6211 -2.4164 -0.1209 C 0 0 0 0 0 0 4.1269 -3.3569 -1.0422 C 0 0 0 0 0 0 4.8104 -2.9227 -2.1945 C 0 0 0 0 0 0 2.8828 -2.8836 1.1169 C 0 0 0 0 0 0 1.1154 -3.0335 0.7411 S 0 0 0 0 0 0 0.4985 -3.5953 2.3629 C 0 0 0 0 0 0 -1.0128 -3.8306 2.4259 C 0 0 0 0 0 0 -1.5421 -4.0264 3.5178 O 0 0 0 0 0 0 -1.6772 -3.7939 1.2584 N 0 0 0 0 0 0 -3.0653 -3.9609 1.0217 C 0 0 0 0 0 0 -3.6217 -3.3138 -0.1037 C 0 0 0 0 0 0 -4.9979 -3.4310 -0.3828 C 0 0 0 0 0 0 -5.8138 -4.2136 0.4555 C 0 0 0 0 0 0 -5.2657 -4.8909 1.5600 C 0 0 0 0 0 0 -3.8914 -4.7678 1.8422 C 0 0 0 0 0 0 -7.5813 -4.2744 0.1758 S 0 0 0 0 0 0 -7.8918 -3.8115 -1.1851 O 0 0 0 0 0 0 -8.1217 -5.5314 0.7121 O 0 0 0 0 0 0 -8.1496 -3.0534 1.2354 N 0 0 0 0 0 0 -7.6265 -1.8243 1.3265 C 0 0 0 0 0 0 -7.8084 -0.8858 0.2919 C 0 0 0 0 0 0 -7.2225 0.3918 0.3874 C 0 0 0 0 0 0 -6.4576 0.7242 1.5234 C 0 0 0 0 0 0 -6.2712 -0.2177 2.5544 C 0 0 0 0 0 0 -6.8518 -1.5058 2.4614 C 0 0 0 0 0 0 -6.6954 -2.4924 3.4132 O 0 0 0 0 0 0 -5.6110 -2.3620 4.3220 C 0 0 0 0 0 0 -7.4207 1.4034 -0.7226 C 0 0 0 0 0 0 6.7911 -0.9896 -3.4659 H 0 0 0 0 0 0 5.5911 -1.7829 -4.4948 H 0 0 0 0 0 0 5.3561 -0.1061 -4.0027 H 0 0 0 0 0 0 4.6094 0.4543 -1.6927 H 0 0 0 0 0 0 3.4034 -0.3093 0.3295 H 0 0 0 0 0 0 3.9889 -4.4146 -0.8706 H 0 0 0 0 0 0 5.1948 -3.6520 -2.8931 H 0 0 0 0 0 0 3.0309 -2.1741 1.9320 H 0 0 0 0 0 0 3.2760 -3.8460 1.4467 H 0 0 0 0 0 0 1.0008 -4.5238 2.6349 H 0 0 0 0 0 0 0.7629 -2.8554 3.1190 H 0 0 0 0 0 0 -1.1032 -3.5259 0.4696 H 0 0 0 0 0 0 -3.0054 -2.7021 -0.7468 H 0 0 0 0 0 0 -5.4389 -2.9101 -1.2205 H 0 0 0 0 0 0 -5.9069 -5.4837 2.1960 H 0 0 0 0 0 0 -3.4892 -5.2938 2.6959 H 0 0 0 0 0 0 -8.2240 -3.4546 2.1577 H 0 0 0 0 0 0 -8.3966 -1.1535 -0.5752 H 0 0 0 0 0 0 -6.0092 1.7037 1.6095 H 0 0 0 0 0 0 -5.6795 0.0705 3.4093 H 0 0 0 0 0 0 -4.6679 -2.1914 3.7997 H 0 0 0 0 0 0 -5.7823 -1.5535 5.0333 H 0 0 0 0 0 0 -5.5063 -3.2852 4.8919 H 0 0 0 0 0 0 -8.3062 2.0085 -0.5263 H 0 0 0 0 0 0 -6.5604 2.0683 -0.8039 H 0 0 0 0 0 0 -7.5525 0.9056 -1.6840 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 1 0 0 0 8 40 1 0 0 0 8 41 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 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 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 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 32 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 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC01093326 > -17.8255 > 5.57613e-05 > 1 $$$$ ZINC01094281 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.7278 -7.6890 -0.1014 C 0 0 0 0 0 0 -1.1906 -6.2724 -0.3098 C 0 0 0 0 0 0 -2.2925 -5.3765 -0.2906 O 0 0 0 0 0 0 -2.0456 -4.0181 -0.2761 C 0 0 0 0 0 0 -0.7738 -3.4654 -0.5781 C 0 0 0 0 0 0 -0.5616 -2.0656 -0.5748 C 0 0 0 0 0 0 -1.6450 -1.2120 -0.2906 C 0 0 0 0 0 0 -2.9119 -1.7458 0.0037 C 0 0 0 0 0 0 -3.1230 -3.1425 0.0141 C 0 0 0 0 0 0 -4.4858 -3.6720 0.3614 C 0 0 0 0 0 0 -4.6568 -4.5120 1.2452 O 0 0 0 0 0 0 -5.4861 -3.1530 -0.3606 N 0 0 0 0 0 0 -6.7967 -3.6357 -0.2149 N 0 0 0 0 0 0 -7.7709 -3.6335 0.8907 C 0 0 2 0 0 0 -7.3921 -4.1970 1.7467 H 0 0 0 0 0 0 -8.6857 -4.5131 0.0269 C 0 0 2 0 0 0 -8.8812 -5.4805 0.4898 H 0 0 0 0 0 0 -7.5505 -4.4553 -1.0109 C 0 0 0 0 0 0 -7.3213 -4.9126 -2.1098 O 0 0 0 0 0 0 -9.8479 -3.8176 -0.4282 O 0 0 0 0 0 0 -10.7571 -4.4861 -1.2180 C 0 0 0 0 0 0 -11.9246 -3.7808 -1.5714 C 0 0 0 0 0 0 -12.9147 -4.3789 -2.3745 C 0 0 0 0 0 0 -12.7434 -5.6970 -2.8361 C 0 0 0 0 0 0 -11.5810 -6.4123 -2.4926 C 0 0 0 0 0 0 -10.5920 -5.8135 -1.6877 C 0 0 0 0 0 0 -8.2465 -2.2572 1.3610 C 0 0 0 0 0 0 -7.9954 -1.0864 0.6071 C 0 0 0 0 0 0 -8.4539 0.1662 1.0578 C 0 0 0 0 0 0 -9.1721 0.2598 2.2639 C 0 0 0 0 0 0 -9.4368 -0.9000 3.0156 C 0 0 0 0 0 0 -8.9797 -2.1551 2.5658 C 0 0 0 0 0 0 -9.2539 -3.2719 3.3013 O 0 0 0 0 0 0 0.6857 -1.4507 -0.8801 N 0 0 0 0 0 0 1.9217 -1.9799 -0.8796 C 0 0 0 0 0 0 2.1912 -3.1416 -0.5889 O 0 0 0 0 0 0 3.0487 -1.0288 -1.2582 C 0 0 0 0 0 0 -2.2496 -7.7685 0.8527 H 0 0 0 0 0 0 -2.4302 -7.9592 -0.8900 H 0 0 0 0 0 0 -0.9185 -8.4189 -0.1050 H 0 0 0 0 0 0 -0.6701 -6.2151 -1.2668 H 0 0 0 0 0 0 -0.4813 -6.0283 0.4830 H 0 0 0 0 0 0 0.0432 -4.1206 -0.8305 H 0 0 0 0 0 0 -1.5130 -0.1397 -0.2823 H 0 0 0 0 0 0 -3.7238 -1.0743 0.2442 H 0 0 0 0 0 0 -5.3704 -2.5651 -1.1702 H 0 0 0 0 0 0 -12.0598 -2.7687 -1.2186 H 0 0 0 0 0 0 -13.8042 -3.8247 -2.6361 H 0 0 0 0 0 0 -13.5005 -6.1577 -3.4543 H 0 0 0 0 0 0 -11.4443 -7.4227 -2.8498 H 0 0 0 0 0 0 -9.7124 -6.3940 -1.4559 H 0 0 0 0 0 0 -7.4606 -1.1360 -0.3283 H 0 0 0 0 0 0 -8.2595 1.0549 0.4747 H 0 0 0 0 0 0 -9.5261 1.2201 2.6094 H 0 0 0 0 0 0 -9.9952 -0.8142 3.9359 H 0 0 0 0 0 0 -9.7661 -3.0972 4.0756 H 0 0 0 0 0 0 0.6455 -0.4646 -1.0790 H 0 0 0 0 0 0 2.8890 -0.6210 -2.2562 H 0 0 0 0 0 0 3.1134 -0.2075 -0.5447 H 0 0 0 0 0 0 4.0041 -1.5548 -1.2565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 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 46 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 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 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 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 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 33 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC01094281 > 14_S_13_16_27_15 > 16_R_20_18_14_17 > 12.47 > 0.000118504 > 1 > 14_S_13_16_27_15 > 16_R_20_18_14_17 $$$$ ZINC01094282 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.5582 -8.7143 -2.8320 C 0 0 0 0 0 0 -2.7590 -7.8338 -3.1807 C 0 0 0 0 0 0 -2.5366 -6.5476 -2.6237 O 0 0 0 0 0 0 -3.4286 -5.5301 -2.8989 C 0 0 0 0 0 0 -4.6709 -5.7495 -3.5493 C 0 0 0 0 0 0 -5.5774 -4.6928 -3.7790 C 0 0 0 0 0 0 -5.2263 -3.3871 -3.3704 C 0 0 0 0 0 0 -3.9989 -3.1559 -2.7255 C 0 0 0 0 0 0 -3.0975 -4.2156 -2.4805 C 0 0 0 0 0 0 -1.7877 -3.9172 -1.8067 C 0 0 0 0 0 0 -0.7132 -4.2792 -2.2842 O 0 0 0 0 0 0 -1.8974 -3.2301 -0.6627 N 0 0 0 0 0 0 -0.7831 -2.9935 0.1635 N 0 0 0 0 0 0 0.6144 -2.5598 -0.0480 C 0 0 2 0 0 0 1.1764 -3.2632 -0.6666 H 0 0 0 0 0 0 0.8692 -2.8147 1.4440 C 0 0 1 0 0 0 1.1352 -1.9047 1.9822 H 0 0 0 0 0 0 -0.6075 -3.2397 1.4973 C 0 0 0 0 0 0 -1.3956 -3.6352 2.3291 O 0 0 0 0 0 0 1.7478 -3.9194 1.6590 O 0 0 0 0 0 0 2.0663 -4.2741 2.9516 C 0 0 0 0 0 0 1.5345 -3.6541 4.1105 C 0 0 0 0 0 0 1.9231 -4.0887 5.3931 C 0 0 0 0 0 0 2.8449 -5.1427 5.5345 C 0 0 0 0 0 0 3.3769 -5.7639 4.3896 C 0 0 0 0 0 0 2.9866 -5.3295 3.1082 C 0 0 0 0 0 0 0.8129 -1.1419 -0.5929 C 0 0 0 0 0 0 -0.2705 -0.3522 -1.0464 C 0 0 0 0 0 0 -0.0515 0.9454 -1.5469 C 0 0 0 0 0 0 1.2529 1.4689 -1.5996 C 0 0 0 0 0 0 2.3379 0.6943 -1.1503 C 0 0 0 0 0 0 2.1200 -0.6043 -0.6483 C 0 0 0 0 0 0 3.1812 -1.3384 -0.2068 O 0 0 0 0 0 0 -6.7917 -5.0031 -4.4530 N 0 0 0 0 0 0 -7.9460 -4.3147 -4.4788 C 0 0 0 0 0 0 -8.1514 -3.2650 -3.8761 O 0 0 0 0 0 0 -9.0646 -4.9259 -5.3113 C 0 0 0 0 0 0 -1.4391 -8.8005 -1.7518 H 0 0 0 0 0 0 -1.6749 -9.7182 -3.2399 H 0 0 0 0 0 0 -0.6376 -8.2913 -3.2352 H 0 0 0 0 0 0 -3.6684 -8.2746 -2.7700 H 0 0 0 0 0 0 -2.8642 -7.7692 -4.2648 H 0 0 0 0 0 0 -4.9530 -6.7401 -3.8684 H 0 0 0 0 0 0 -5.8773 -2.5445 -3.5527 H 0 0 0 0 0 0 -3.7442 -2.1468 -2.4355 H 0 0 0 0 0 0 -2.7703 -3.0426 -0.1933 H 0 0 0 0 0 0 0.8189 -2.8494 4.0473 H 0 0 0 0 0 0 1.5089 -3.6136 6.2703 H 0 0 0 0 0 0 3.1409 -5.4759 6.5189 H 0 0 0 0 0 0 4.0833 -6.5747 4.4916 H 0 0 0 0 0 0 3.3970 -5.8095 2.2317 H 0 0 0 0 0 0 -1.2813 -0.7258 -1.0235 H 0 0 0 0 0 0 -0.8855 1.5386 -1.8940 H 0 0 0 0 0 0 1.4214 2.4639 -1.9853 H 0 0 0 0 0 0 3.3343 1.1086 -1.1942 H 0 0 0 0 0 0 4.0209 -0.9336 -0.3600 H 0 0 0 0 0 0 -6.8062 -5.8835 -4.9415 H 0 0 0 0 0 0 -9.3520 -5.8986 -4.9123 H 0 0 0 0 0 0 -9.9436 -4.2805 -5.2962 H 0 0 0 0 0 0 -8.7509 -5.0460 -6.3481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 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 46 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 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 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 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 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 33 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC01094282 > 14_S_13_16_27_15 > 16_S_20_18_14_17 > 14.144 > 0.000107965 > 1 > 14_S_13_16_27_15 > 16_S_20_18_14_17 $$$$ ZINC01094283 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.5627 6.5956 -2.9823 C 0 0 0 0 0 0 -3.4682 7.6608 -3.0606 C 0 0 0 0 0 0 -2.3181 7.1580 -2.3984 O 0 0 0 0 0 0 -1.2232 7.9820 -2.2290 C 0 0 0 0 0 0 -1.1072 9.2485 -2.8592 C 0 0 0 0 0 0 0.0440 10.0481 -2.6966 C 0 0 0 0 0 0 1.0909 9.5829 -1.8704 C 0 0 0 0 0 0 0.9888 8.3307 -1.2401 C 0 0 0 0 0 0 -0.1564 7.5221 -1.4149 C 0 0 0 0 0 0 -0.2302 6.1999 -0.7043 C 0 0 0 0 0 0 -1.1956 5.8887 -0.0079 O 0 0 0 0 0 0 0.8340 5.4096 -0.8928 N 0 0 0 0 0 0 0.8613 4.0856 -0.4168 N 0 0 0 0 0 0 0.4920 3.4102 0.8454 C 0 0 1 0 0 0 -0.5724 3.5080 1.0706 H 0 0 0 0 0 0 0.7878 2.0695 0.1591 C 0 0 2 0 0 0 1.6119 1.5336 0.6304 H 0 0 0 0 0 0 1.1346 2.9185 -1.0751 C 0 0 0 0 0 0 1.5155 2.7328 -2.2108 O 0 0 0 0 0 0 -0.3950 1.2961 -0.0436 O 0 0 0 0 0 0 -0.2889 0.0666 -0.6563 C 0 0 0 0 0 0 -1.4753 -0.6842 -0.7751 C 0 0 0 0 0 0 -1.4693 -1.9537 -1.3845 C 0 0 0 0 0 0 -0.2674 -2.4868 -1.8857 C 0 0 0 0 0 0 0.9247 -1.7471 -1.7758 C 0 0 0 0 0 0 0.9176 -0.4777 -1.1646 C 0 0 0 0 0 0 1.3050 3.7926 2.0862 C 0 0 0 0 0 0 2.2318 4.8623 2.0775 C 0 0 0 0 0 0 2.9583 5.1906 3.2380 C 0 0 0 0 0 0 2.7673 4.4534 4.4205 C 0 0 0 0 0 0 1.8501 3.3869 4.4413 C 0 0 0 0 0 0 1.1229 3.0567 3.2802 C 0 0 0 0 0 0 0.2454 2.0132 3.3139 O 0 0 0 0 0 0 0.0655 11.3107 -3.3528 N 0 0 0 0 0 0 1.1192 12.0835 -3.6681 C 0 0 0 0 0 0 2.2922 11.7966 -3.4462 O 0 0 0 0 0 0 0.7939 13.3944 -4.3709 C 0 0 0 0 0 0 -4.8052 6.3649 -1.9445 H 0 0 0 0 0 0 -5.4748 6.9318 -3.4750 H 0 0 0 0 0 0 -4.2411 5.6708 -3.4618 H 0 0 0 0 0 0 -3.8147 8.5788 -2.5834 H 0 0 0 0 0 0 -3.2418 7.8776 -4.1055 H 0 0 0 0 0 0 -1.8982 9.6183 -3.4920 H 0 0 0 0 0 0 1.9770 10.1753 -1.6948 H 0 0 0 0 0 0 1.7947 8.0016 -0.6002 H 0 0 0 0 0 0 1.5670 5.5926 -1.5612 H 0 0 0 0 0 0 -2.4002 -0.2781 -0.3921 H 0 0 0 0 0 0 -2.3879 -2.5157 -1.4676 H 0 0 0 0 0 0 -0.2607 -3.4596 -2.3560 H 0 0 0 0 0 0 1.8478 -2.1516 -2.1645 H 0 0 0 0 0 0 1.8515 0.0594 -1.1092 H 0 0 0 0 0 0 2.3979 5.4494 1.1890 H 0 0 0 0 0 0 3.6609 6.0117 3.2214 H 0 0 0 0 0 0 3.3233 4.7063 5.3115 H 0 0 0 0 0 0 1.7141 2.8274 5.3550 H 0 0 0 0 0 0 0.1272 1.6358 4.1718 H 0 0 0 0 0 0 -0.8274 11.6536 -3.6672 H 0 0 0 0 0 0 0.1323 14.0057 -3.7574 H 0 0 0 0 0 0 1.7068 13.9623 -4.5537 H 0 0 0 0 0 0 0.3144 13.2058 -5.3312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 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 46 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 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 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 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 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 33 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC01094283 > 14_R_13_16_27_15 > 16_R_20_18_14_17 > 14.144 > 6.40177e-05 > 1 > 14_R_13_16_27_15 > 16_R_20_18_14_17 $$$$ ZINC01094286 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.1372 10.8796 1.4660 C 0 0 0 0 0 0 -1.3022 9.6008 1.5440 C 0 0 0 0 0 0 -2.1567 8.5009 1.2717 O 0 0 0 0 0 0 -1.6139 7.2356 1.1665 C 0 0 0 0 0 0 -0.2695 6.9424 1.5148 C 0 0 0 0 0 0 0.2411 5.6294 1.4339 C 0 0 0 0 0 0 -0.6009 4.5930 0.9737 C 0 0 0 0 0 0 -1.9340 4.8698 0.6248 C 0 0 0 0 0 0 -2.4516 6.1805 0.7219 C 0 0 0 0 0 0 -3.8775 6.4318 0.3196 C 0 0 0 0 0 0 -4.1835 7.3141 -0.4822 O 0 0 0 0 0 0 -4.7696 5.6211 0.9023 N 0 0 0 0 0 0 -6.1511 5.8071 0.7203 N 0 0 0 0 0 0 -7.0214 5.9898 -0.4551 C 0 0 2 0 0 0 -6.8030 6.9240 -0.9783 H 0 0 0 0 0 0 -8.2061 6.1569 0.5035 C 0 0 1 0 0 0 -8.9328 5.3489 0.4140 H 0 0 0 0 0 0 -7.1585 6.0134 1.6229 C 0 0 0 0 0 0 -7.1367 6.0256 2.8345 O 0 0 0 0 0 0 -8.7551 7.4721 0.4376 O 0 0 0 0 0 0 -9.8130 7.7927 1.2604 C 0 0 0 0 0 0 -10.3460 9.0904 1.1273 C 0 0 0 0 0 0 -11.4303 9.5110 1.9212 C 0 0 0 0 0 0 -11.9946 8.6313 2.8632 C 0 0 0 0 0 0 -11.4710 7.3331 3.0082 C 0 0 0 0 0 0 -10.3871 6.9128 2.2125 C 0 0 0 0 0 0 -7.0297 4.8318 -1.4496 C 0 0 0 0 0 0 -6.5677 3.5400 -1.1041 C 0 0 0 0 0 0 -6.6031 2.4947 -2.0477 C 0 0 0 0 0 0 -7.1050 2.7306 -3.3423 C 0 0 0 0 0 0 -7.5712 4.0111 -3.6903 C 0 0 0 0 0 0 -7.5347 5.0563 -2.7475 C 0 0 0 0 0 0 -7.1455 1.7268 -4.2635 O 0 0 0 0 0 0 1.6049 5.4301 1.7872 N 0 0 0 0 0 0 2.2237 4.2973 2.1623 C 0 0 0 0 0 0 1.6747 3.2060 2.2867 O 0 0 0 0 0 0 3.7098 4.4224 2.4686 C 0 0 0 0 0 0 -1.5270 11.7605 1.6649 H 0 0 0 0 0 0 -2.5808 10.9931 0.4764 H 0 0 0 0 0 0 -2.9487 10.8599 2.1939 H 0 0 0 0 0 0 -0.8668 9.5075 2.5398 H 0 0 0 0 0 0 -0.4920 9.6466 0.8145 H 0 0 0 0 0 0 0.3868 7.7226 1.8661 H 0 0 0 0 0 0 -0.2411 3.5798 0.8678 H 0 0 0 0 0 0 -2.5557 4.0650 0.2597 H 0 0 0 0 0 0 -4.5564 4.9820 1.6525 H 0 0 0 0 0 0 -9.9159 9.7706 0.4066 H 0 0 0 0 0 0 -11.8266 10.5095 1.8071 H 0 0 0 0 0 0 -12.8251 8.9527 3.4752 H 0 0 0 0 0 0 -11.8992 6.6578 3.7346 H 0 0 0 0 0 0 -10.0119 5.9126 2.3630 H 0 0 0 0 0 0 -6.1829 3.3341 -0.1169 H 0 0 0 0 0 0 -6.2439 1.5158 -1.7666 H 0 0 0 0 0 0 -7.9566 4.1926 -4.6833 H 0 0 0 0 0 0 -7.8954 6.0356 -3.0285 H 0 0 0 0 0 0 -6.7902 0.9088 -3.9537 H 0 0 0 0 0 0 2.1767 6.2588 1.8058 H 0 0 0 0 0 0 3.8725 5.0954 3.3102 H 0 0 0 0 0 0 4.1259 3.4484 2.7283 H 0 0 0 0 0 0 4.2506 4.8009 1.6014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 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 46 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 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 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 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 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 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC01094286 > 14_S_13_16_27_15 > 16_S_20_18_14_17 > 13.3893 > 9.1449e-05 > 1 > 14_S_13_16_27_15 > 16_S_20_18_14_17 $$$$ ZINC01094289 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.8312 -7.8248 -0.3531 C 0 0 0 0 0 0 -1.2686 -6.4218 -0.5854 C 0 0 0 0 0 0 -2.3460 -5.4987 -0.5185 O 0 0 0 0 0 0 -2.0650 -4.1469 -0.5162 C 0 0 0 0 0 0 -0.7939 -3.6260 -0.8730 C 0 0 0 0 0 0 -0.5470 -2.2320 -0.8804 C 0 0 0 0 0 0 -1.5956 -1.3516 -0.5510 C 0 0 0 0 0 0 -2.8617 -1.8537 -0.2021 C 0 0 0 0 0 0 -3.1068 -3.2448 -0.1811 C 0 0 0 0 0 0 -4.4661 -3.7401 0.2248 C 0 0 0 0 0 0 -4.6201 -4.5755 1.1162 O 0 0 0 0 0 0 -5.4835 -3.1971 -0.4544 N 0 0 0 0 0 0 -6.7979 -3.6474 -0.2515 N 0 0 0 0 0 0 -7.7165 -3.6386 0.9007 C 0 0 2 0 0 0 -7.3071 -4.2179 1.7317 H 0 0 0 0 0 0 -8.6891 -4.4921 0.0745 C 0 0 2 0 0 0 -8.8725 -5.4645 0.5318 H 0 0 0 0 0 0 -7.6111 -4.4336 -1.0224 C 0 0 0 0 0 0 -7.4499 -4.8737 -2.1402 O 0 0 0 0 0 0 -9.8645 -3.7742 -0.3041 O 0 0 0 0 0 0 -10.8291 -4.4203 -1.0453 C 0 0 0 0 0 0 -12.0100 -3.6986 -1.3099 C 0 0 0 0 0 0 -13.0556 -4.2734 -2.0577 C 0 0 0 0 0 0 -12.9272 -5.5843 -2.5527 C 0 0 0 0 0 0 -11.7520 -6.3156 -2.2980 C 0 0 0 0 0 0 -10.7073 -5.7401 -1.5484 C 0 0 0 0 0 0 -8.1431 -2.2598 1.4090 C 0 0 0 0 0 0 -7.8635 -1.0808 0.6785 C 0 0 0 0 0 0 -8.2739 0.1738 1.1635 C 0 0 0 0 0 0 -8.9712 0.2592 2.3806 C 0 0 0 0 0 0 -9.2633 -0.9089 3.1087 C 0 0 0 0 0 0 -8.8565 -2.1794 2.6285 C 0 0 0 0 0 0 -9.1195 -3.3634 3.2864 O 0 0 0 0 0 0 -9.8809 -3.3167 4.4839 C 0 0 0 0 0 0 0.7010 -1.6483 -1.2393 N 0 0 0 0 0 0 1.9223 -2.2081 -1.2917 C 0 0 0 0 0 0 2.1749 -3.3765 -1.0125 O 0 0 0 0 0 0 3.0554 -1.2853 -1.7187 C 0 0 0 0 0 0 -1.0412 -8.5745 -0.3919 H 0 0 0 0 0 0 -2.3126 -7.8921 0.6228 H 0 0 0 0 0 0 -2.5738 -8.0769 -1.1102 H 0 0 0 0 0 0 -0.7891 -6.3768 -1.5642 H 0 0 0 0 0 0 -0.5195 -6.1959 0.1756 H 0 0 0 0 0 0 -0.0050 -4.3013 -1.1594 H 0 0 0 0 0 0 -1.4368 -0.2829 -0.5495 H 0 0 0 0 0 0 -3.6455 -1.1622 0.0722 H 0 0 0 0 0 0 -5.3885 -2.6126 -1.2694 H 0 0 0 0 0 0 -12.1122 -2.6920 -0.9313 H 0 0 0 0 0 0 -13.9546 -3.7069 -2.2513 H 0 0 0 0 0 0 -13.7271 -6.0271 -3.1287 H 0 0 0 0 0 0 -11.6484 -7.3203 -2.6815 H 0 0 0 0 0 0 -9.8200 -6.3319 -1.3850 H 0 0 0 0 0 0 -7.3423 -1.1239 -0.2649 H 0 0 0 0 0 0 -8.0587 1.0699 0.5995 H 0 0 0 0 0 0 -9.2888 1.2215 2.7549 H 0 0 0 0 0 0 -9.8054 -0.8017 4.0353 H 0 0 0 0 0 0 -9.3698 -2.7442 5.2590 H 0 0 0 0 0 0 -10.8706 -2.8918 4.3109 H 0 0 0 0 0 0 -10.0192 -4.3299 4.8609 H 0 0 0 0 0 0 0.6770 -0.6614 -1.4368 H 0 0 0 0 0 0 3.9966 -1.8349 -1.7578 H 0 0 0 0 0 0 2.8632 -0.8729 -2.7091 H 0 0 0 0 0 0 3.1712 -0.4663 -1.0090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 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 47 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 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 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 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 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01094289 > 14_S_13_16_27_15 > 16_R_20_18_14_17 > 17.985 > 0.000106587 > 1 > 14_S_13_16_27_15 > 16_R_20_18_14_17 $$$$ ZINC01094297 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -7.3969 -1.3084 -0.1906 C 0 0 0 0 0 0 -5.9140 -1.1034 0.1218 C 0 0 0 0 0 0 -5.6489 0.2908 0.1003 O 0 0 0 0 0 0 -4.3507 0.7335 0.2614 C 0 0 0 0 0 0 -3.2796 -0.1296 0.6121 C 0 0 0 0 0 0 -1.9718 0.3629 0.8068 C 0 0 0 0 0 0 -1.7239 1.7415 0.6251 C 0 0 0 0 0 0 -2.7750 2.6071 0.2769 C 0 0 0 0 0 0 -4.0884 2.1181 0.0983 C 0 0 0 0 0 0 -5.1758 3.0791 -0.2927 C 0 0 0 0 0 0 -5.9188 2.8716 -1.2528 O 0 0 0 0 0 0 -5.2632 4.1670 0.4827 N 0 0 0 0 0 0 -6.3133 5.0845 0.3186 N 0 0 0 0 0 0 -6.7418 5.9765 -0.7726 C 0 0 1 0 0 0 -6.9805 5.4400 -1.6933 H 0 0 0 0 0 0 -7.9998 6.3061 0.0469 C 0 0 1 0 0 0 -8.9136 5.9898 -0.4568 H 0 0 0 0 0 0 -7.4194 5.3289 1.0900 C 0 0 0 0 0 0 -7.7402 4.8821 2.1700 O 0 0 0 0 0 0 -8.0176 7.6513 0.5281 O 0 0 0 0 0 0 -9.0788 8.0694 1.3012 C 0 0 0 0 0 0 -10.1584 7.2419 1.7008 C 0 0 0 0 0 0 -11.2009 7.7636 2.4918 C 0 0 0 0 0 0 -11.1796 9.1129 2.8912 C 0 0 0 0 0 0 -10.1113 9.9407 2.4998 C 0 0 0 0 0 0 -9.0691 9.4178 1.7102 C 0 0 0 0 0 0 -5.8223 7.1621 -1.0503 C 0 0 0 0 0 0 -4.5606 7.3173 -0.6036 C 0 0 0 0 0 0 -3.6774 8.4686 -0.8598 C 0 0 0 0 0 0 -4.1110 9.6240 -1.5519 C 0 0 0 0 0 0 -3.2263 10.6963 -1.7802 C 0 0 0 0 0 0 -1.8977 10.6260 -1.3221 C 0 0 0 0 0 0 -1.4554 9.4808 -0.6348 C 0 0 0 0 0 0 -2.3412 8.4098 -0.4069 C 0 0 0 0 0 0 -0.9573 -0.5776 1.1406 N 0 0 0 0 0 0 0.2342 -0.3650 1.7254 C 0 0 0 0 0 0 0.6462 0.7285 2.1023 O 0 0 0 0 0 0 1.0988 -1.5999 1.9387 C 0 0 0 0 0 0 -7.6560 -2.3670 -0.1898 H 0 0 0 0 0 0 -8.0231 -0.8072 0.5477 H 0 0 0 0 0 0 -7.6465 -0.9008 -1.1706 H 0 0 0 0 0 0 -5.3071 -1.6202 -0.6233 H 0 0 0 0 0 0 -5.6855 -1.5196 1.1040 H 0 0 0 0 0 0 -3.4510 -1.1850 0.7522 H 0 0 0 0 0 0 -0.7322 2.1556 0.7349 H 0 0 0 0 0 0 -2.5595 3.6553 0.1280 H 0 0 0 0 0 0 -4.7617 4.2971 1.3478 H 0 0 0 0 0 0 -10.2094 6.1998 1.4256 H 0 0 0 0 0 0 -12.0167 7.1242 2.7962 H 0 0 0 0 0 0 -11.9791 9.5110 3.4994 H 0 0 0 0 0 0 -10.0883 10.9764 2.8058 H 0 0 0 0 0 0 -8.2502 10.0570 1.4140 H 0 0 0 0 0 0 -6.2723 7.9252 -1.6658 H 0 0 0 0 0 0 -4.1317 6.5398 0.0083 H 0 0 0 0 0 0 -5.1239 9.7120 -1.9123 H 0 0 0 0 0 0 -3.5692 11.5746 -2.3075 H 0 0 0 0 0 0 -1.2195 11.4488 -1.4976 H 0 0 0 0 0 0 -0.4359 9.4227 -0.2822 H 0 0 0 0 0 0 -1.9840 7.5375 0.1208 H 0 0 0 0 0 0 -1.1796 -1.5424 0.9575 H 0 0 0 0 0 0 1.3019 -2.0958 0.9896 H 0 0 0 0 0 0 2.0535 -1.3208 2.3859 H 0 0 0 0 0 0 0.6041 -2.3033 2.6083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 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 47 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 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 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 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 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01094297 > 14_R_13_16_27_15 > 16_S_20_18_14_17 > 25.5249 > 8.1689e-05 > 1 > 14_R_13_16_27_15 > 16_S_20_18_14_17 $$$$ ZINC01097882 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -5.3951 -2.7743 4.9404 C 0 0 0 0 0 0 -5.1979 -3.1878 6.4064 C 0 0 0 0 0 0 -5.7854 -2.1911 7.4253 C 0 0 1 0 0 0 -5.4401 -1.1970 7.1445 H 0 0 0 0 0 0 -7.3235 -2.1280 7.3755 C 0 0 0 0 0 0 -5.2713 -2.4986 8.8338 C 0 0 0 0 0 0 -5.7919 -3.6062 9.5407 C 0 0 0 0 0 0 -5.3347 -3.9114 10.8352 C 0 0 0 0 0 0 -4.3475 -3.1112 11.4348 C 0 0 0 0 0 0 -3.8111 -2.0140 10.7363 C 0 0 0 0 0 0 -4.2583 -1.7030 9.4279 C 0 0 0 0 0 0 -3.7546 -0.6506 8.6966 O 0 0 0 0 0 0 -2.5281 -0.0491 9.1121 C 0 0 0 0 0 0 -1.9993 0.8372 7.9813 C 0 0 0 0 0 0 -0.9731 1.4917 8.1510 O 0 0 0 0 0 0 -2.7322 0.8248 6.8550 N 0 0 0 0 0 0 -2.5388 1.4731 5.6072 C 0 0 0 0 0 0 -1.3883 2.2328 5.2767 C 0 0 0 0 0 0 -1.2664 2.8153 3.9990 C 0 0 0 0 0 0 -2.2903 2.6400 3.0501 C 0 0 0 0 0 0 -3.4434 1.9004 3.3718 C 0 0 0 0 0 0 -3.5630 1.3158 4.6472 C 0 0 0 0 0 0 -2.1059 3.3433 1.4112 S 0 0 0 0 0 0 -1.4162 4.6378 1.5220 O 0 0 0 0 0 0 -3.3650 3.2247 0.6598 O 0 0 0 0 0 0 -0.9691 2.3210 0.6067 N 0 0 0 0 0 0 -0.8495 0.9824 0.5750 C 0 0 0 0 0 0 0.1008 0.3965 -0.2708 C 0 0 0 0 0 0 0.1899 -0.9986 -0.2466 C 0 0 0 0 0 0 -0.5908 -1.7427 0.5550 N 0 0 0 0 0 0 -1.4557 -1.0846 1.3204 C 0 0 0 0 0 0 -1.6200 0.2278 1.3687 N 0 0 0 0 0 0 -2.2614 -1.7756 2.1577 O 0 0 0 0 0 0 -2.1428 -3.1934 2.1911 C 0 0 0 0 0 0 1.1062 -1.6266 -1.0620 O 0 0 0 0 0 0 1.1721 -3.0476 -1.0172 C 0 0 0 0 0 0 -6.4500 -2.7295 4.6707 H 0 0 0 0 0 0 -4.9524 -1.7984 4.7390 H 0 0 0 0 0 0 -4.9217 -3.4933 4.2720 H 0 0 0 0 0 0 -4.1249 -3.2763 6.5841 H 0 0 0 0 0 0 -5.6118 -4.1831 6.5733 H 0 0 0 0 0 0 -7.7056 -1.4317 8.1227 H 0 0 0 0 0 0 -7.6770 -1.7809 6.4051 H 0 0 0 0 0 0 -7.7823 -3.0988 7.5601 H 0 0 0 0 0 0 -6.5468 -4.2340 9.0917 H 0 0 0 0 0 0 -5.7431 -4.7583 11.3677 H 0 0 0 0 0 0 -3.9984 -3.3402 12.4313 H 0 0 0 0 0 0 -3.0566 -1.4213 11.2303 H 0 0 0 0 0 0 -1.7729 -0.8052 9.3327 H 0 0 0 0 0 0 -2.6829 0.5600 10.0036 H 0 0 0 0 0 0 -3.5522 0.2409 6.9420 H 0 0 0 0 0 0 -0.5801 2.3759 5.9775 H 0 0 0 0 0 0 -0.3896 3.3887 3.7371 H 0 0 0 0 0 0 -4.2141 1.7652 2.6272 H 0 0 0 0 0 0 -4.4464 0.7371 4.8739 H 0 0 0 0 0 0 -0.3628 2.8319 -0.0079 H 0 0 0 0 0 0 0.7422 0.9706 -0.9214 H 0 0 0 0 0 0 -2.8472 -3.5991 2.9159 H 0 0 0 0 0 0 -2.3728 -3.6343 1.2200 H 0 0 0 0 0 0 -1.1410 -3.5016 2.4940 H 0 0 0 0 0 0 1.9346 -3.3979 -1.7122 H 0 0 0 0 0 0 1.4416 -3.4014 -0.0209 H 0 0 0 0 0 0 0.2226 -3.4985 -1.3095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 55 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 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC01097882 > 3_R_6_2_5_4 > -126.715 > 0.000104575 > 1 > 3_R_6_2_5_4 $$$$ ZINC01097883 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -1.8092 4.2852 3.9511 C 0 0 0 0 0 0 -0.7179 5.1957 3.3694 C 0 0 0 0 0 0 0.3130 4.4592 2.4913 C 0 0 2 0 0 0 -0.2406 3.8597 1.7696 H 0 0 0 0 0 0 1.1689 3.4593 3.2917 C 0 0 0 0 0 0 1.1723 5.4638 1.7200 C 0 0 0 0 0 0 2.2081 6.1549 2.3887 C 0 0 0 0 0 0 3.0122 7.0825 1.7031 C 0 0 0 0 0 0 2.7836 7.3318 0.3394 C 0 0 0 0 0 0 1.7459 6.6618 -0.3342 C 0 0 0 0 0 0 0.9247 5.7288 0.3484 C 0 0 0 0 0 0 -0.1187 5.0616 -0.2558 O 0 0 0 0 0 0 -0.4646 5.3906 -1.6009 C 0 0 0 0 0 0 -1.7290 4.6236 -1.9955 C 0 0 0 0 0 0 -2.1040 4.6335 -3.1659 O 0 0 0 0 0 0 -2.3470 3.9782 -0.9917 N 0 0 0 0 0 0 -3.5157 3.1719 -0.9881 C 0 0 0 0 0 0 -3.7817 2.4411 0.1912 C 0 0 0 0 0 0 -4.9211 1.6178 0.2803 C 0 0 0 0 0 0 -5.7990 1.5218 -0.8152 C 0 0 0 0 0 0 -5.5555 2.2548 -1.9911 C 0 0 0 0 0 0 -4.4174 3.0815 -2.0784 C 0 0 0 0 0 0 -7.2355 0.4522 -0.7244 S 0 0 0 0 0 0 -7.4319 -0.0244 0.6534 O 0 0 0 0 0 0 -8.3411 1.0750 -1.4685 O 0 0 0 0 0 0 -6.8201 -0.9376 -1.6614 N 0 0 0 0 0 0 -5.6914 -1.6656 -1.7094 C 0 0 0 0 0 0 -5.6484 -2.8180 -2.5043 C 0 0 0 0 0 0 -4.4423 -3.5251 -2.5223 C 0 0 0 0 0 0 -3.3735 -3.1171 -1.8174 N 0 0 0 0 0 0 -3.5225 -2.0082 -1.0996 C 0 0 0 0 0 0 -4.6177 -1.2699 -1.0144 N 0 0 0 0 0 0 -2.4818 -1.5416 -0.3742 O 0 0 0 0 0 0 -1.2559 -2.2633 -0.4098 C 0 0 0 0 0 0 -4.3461 -4.6681 -3.2859 O 0 0 0 0 0 0 -3.1062 -5.3667 -3.2836 C 0 0 0 0 0 0 -2.5480 4.8718 4.4978 H 0 0 0 0 0 0 -2.3357 3.7435 3.1651 H 0 0 0 0 0 0 -1.3968 3.5548 4.6469 H 0 0 0 0 0 0 -0.2122 5.7325 4.1731 H 0 0 0 0 0 0 -1.2092 5.9586 2.7633 H 0 0 0 0 0 0 1.7052 3.9375 4.1107 H 0 0 0 0 0 0 0.5567 2.6681 3.7234 H 0 0 0 0 0 0 1.9048 2.9781 2.6467 H 0 0 0 0 0 0 2.3924 5.9808 3.4381 H 0 0 0 0 0 0 3.8036 7.6022 2.2240 H 0 0 0 0 0 0 3.4014 8.0421 -0.1905 H 0 0 0 0 0 0 1.6018 6.8863 -1.3797 H 0 0 0 0 0 0 0.3427 5.1198 -2.2829 H 0 0 0 0 0 0 -0.6660 6.4580 -1.7028 H 0 0 0 0 0 0 -1.8500 4.0656 -0.1164 H 0 0 0 0 0 0 -3.1094 2.4932 1.0350 H 0 0 0 0 0 0 -5.1175 1.0398 1.1716 H 0 0 0 0 0 0 -6.2438 2.1775 -2.8198 H 0 0 0 0 0 0 -4.2618 3.6351 -2.9917 H 0 0 0 0 0 0 -7.5931 -1.2855 -2.1978 H 0 0 0 0 0 0 -6.4911 -3.1663 -3.0811 H 0 0 0 0 0 0 -0.8497 -2.3070 -1.4215 H 0 0 0 0 0 0 -0.5228 -1.7620 0.2213 H 0 0 0 0 0 0 -1.3814 -3.2791 -0.0322 H 0 0 0 0 0 0 -3.1818 -6.2431 -3.9266 H 0 0 0 0 0 0 -2.2977 -4.7418 -3.6660 H 0 0 0 0 0 0 -2.8459 -5.7104 -2.2814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 55 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 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC01097883 > 3_S_6_2_5_4 > -126.312 > 0.000138076 > 1 > 3_S_6_2_5_4 $$$$ ZINC01109311 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 4.0821 0.2211 7.0717 C 0 0 0 0 0 0 4.4368 -0.9160 8.0411 C 0 0 0 0 0 0 5.7458 -1.6526 7.6933 C 0 0 1 0 0 0 5.6963 -1.9209 6.6389 H 0 0 0 0 0 0 6.9895 -0.7564 7.8411 C 0 0 0 0 0 0 5.8734 -2.9374 8.5144 C 0 0 0 0 0 0 6.1705 -2.8511 9.8934 C 0 0 0 0 0 0 6.2957 -4.0125 10.6758 C 0 0 0 0 0 0 6.1205 -5.2747 10.0845 C 0 0 0 0 0 0 5.8126 -5.3740 8.7153 C 0 0 0 0 0 0 5.6786 -4.2096 7.9169 C 0 0 0 0 0 0 5.3607 -4.2495 6.5762 O 0 0 0 0 0 0 5.0721 -5.5102 5.9717 C 0 0 0 0 0 0 4.6404 -5.2870 4.5203 C 0 0 0 0 0 0 4.3513 -6.2531 3.8176 O 0 0 0 0 0 0 4.5953 -4.0047 4.1201 N 0 0 0 0 0 0 4.2238 -3.4449 2.8696 C 0 0 0 0 0 0 4.1524 -4.1908 1.6665 C 0 0 0 0 0 0 3.7843 -3.5606 0.4613 C 0 0 0 0 0 0 3.4902 -2.1844 0.4537 C 0 0 0 0 0 0 3.5719 -1.4303 1.6386 C 0 0 0 0 0 0 3.9423 -2.0607 2.8430 C 0 0 0 0 0 0 2.9891 -1.3787 -1.0667 S 0 0 0 0 0 0 3.1279 -2.3054 -2.1994 O 0 0 0 0 0 0 3.5568 -0.0238 -1.1043 O 0 0 0 0 0 0 1.2963 -1.1314 -0.8556 N 0 0 0 0 0 0 0.3529 -1.9918 -0.4344 C 0 0 0 0 0 0 0.4746 -3.3839 -0.6294 C 0 0 0 0 0 0 -0.5242 -4.2607 -0.1646 C 0 0 0 0 0 0 -1.6695 -3.7562 0.4984 C 0 0 0 0 0 0 -1.7914 -2.3644 0.6751 C 0 0 0 0 0 0 -0.7932 -1.4868 0.2114 C 0 0 0 0 0 0 -2.6917 -4.5386 0.9876 O 0 0 0 0 0 0 -2.5885 -5.9468 0.8349 C 0 0 0 0 0 0 4.0279 -0.1360 6.0433 H 0 0 0 0 0 0 3.1124 0.6515 7.3230 H 0 0 0 0 0 0 4.8141 1.0276 7.1114 H 0 0 0 0 0 0 3.6176 -1.6366 8.0239 H 0 0 0 0 0 0 4.4783 -0.5350 9.0623 H 0 0 0 0 0 0 7.0946 -0.3615 8.8512 H 0 0 0 0 0 0 7.8968 -1.3140 7.6064 H 0 0 0 0 0 0 6.9522 0.0940 7.1610 H 0 0 0 0 0 0 6.3024 -1.8877 10.3628 H 0 0 0 0 0 0 6.5263 -3.9340 11.7287 H 0 0 0 0 0 0 6.2184 -6.1691 10.6825 H 0 0 0 0 0 0 5.6831 -6.3630 8.3038 H 0 0 0 0 0 0 4.2612 -6.0173 6.4968 H 0 0 0 0 0 0 5.9529 -6.1538 5.9827 H 0 0 0 0 0 0 4.8244 -3.3609 4.8645 H 0 0 0 0 0 0 4.3808 -5.2459 1.6403 H 0 0 0 0 0 0 3.7265 -4.1271 -0.4567 H 0 0 0 0 0 0 3.3485 -0.3738 1.6125 H 0 0 0 0 0 0 3.9999 -1.4716 3.7469 H 0 0 0 0 0 0 1.0468 -0.1566 -0.8641 H 0 0 0 0 0 0 1.3268 -3.7975 -1.1476 H 0 0 0 0 0 0 -0.3877 -5.3174 -0.3347 H 0 0 0 0 0 0 -2.6634 -1.9681 1.1743 H 0 0 0 0 0 0 -0.9174 -0.4252 0.3663 H 0 0 0 0 0 0 -2.5565 -6.2324 -0.2174 H 0 0 0 0 0 0 -1.7073 -6.3399 1.3438 H 0 0 0 0 0 0 -3.4637 -6.4218 1.2782 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 53 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 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC01109311 > 3_R_6_2_5_4 > -7.7701 > 6.89622e-05 > 1 > 3_R_6_2_5_4 $$$$ ZINC01109312 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.4287 -2.0133 -2.1497 C 0 0 0 0 0 0 2.6479 -1.2022 -1.6873 C 0 0 0 0 0 0 2.6129 0.2819 -2.1033 C 0 0 2 0 0 0 1.6479 0.6914 -1.8043 H 0 0 0 0 0 0 2.6831 0.4685 -3.6316 C 0 0 0 0 0 0 3.6908 1.0684 -1.3520 C 0 0 0 0 0 0 4.9940 1.1896 -1.8874 C 0 0 0 0 0 0 5.9885 1.9080 -1.1998 C 0 0 0 0 0 0 5.6909 2.5087 0.0350 C 0 0 0 0 0 0 4.4033 2.3809 0.5869 C 0 0 0 0 0 0 3.3956 1.6527 -0.0939 C 0 0 0 0 0 0 2.1255 1.4757 0.4100 O 0 0 0 0 0 0 1.8741 1.8184 1.7724 C 0 0 0 0 0 0 0.4878 1.3065 2.1709 C 0 0 0 0 0 0 0.0239 1.6010 3.2705 O 0 0 0 0 0 0 -0.1382 0.5539 1.2501 N 0 0 0 0 0 0 -1.4141 -0.0665 1.2885 C 0 0 0 0 0 0 -1.9715 -0.4715 0.0553 C 0 0 0 0 0 0 -3.2288 -1.1057 0.0137 C 0 0 0 0 0 0 -3.9298 -1.3419 1.2111 C 0 0 0 0 0 0 -3.3809 -0.9571 2.4479 C 0 0 0 0 0 0 -2.1231 -0.3232 2.4885 C 0 0 0 0 0 0 -5.5439 -2.1191 1.1684 S 0 0 0 0 0 0 -5.8223 -2.6276 -0.1827 O 0 0 0 0 0 0 -5.7068 -2.9649 2.3589 O 0 0 0 0 0 0 -6.6287 -0.8039 1.4200 N 0 0 0 0 0 0 -6.6536 0.4010 0.8245 C 0 0 0 0 0 0 -7.1069 1.5176 1.5555 C 0 0 0 0 0 0 -7.1348 2.7956 0.9642 C 0 0 0 0 0 0 -6.7152 2.9748 -0.3769 C 0 0 0 0 0 0 -6.2776 1.8521 -1.1053 C 0 0 0 0 0 0 -6.2482 0.5747 -0.5153 C 0 0 0 0 0 0 -6.7069 4.1854 -1.0334 O 0 0 0 0 0 0 -7.1426 5.3359 -0.3240 C 0 0 0 0 0 0 0.4982 -1.5684 -1.7979 H 0 0 0 0 0 0 1.3801 -2.0843 -3.2362 H 0 0 0 0 0 0 1.4745 -3.0310 -1.7608 H 0 0 0 0 0 0 3.5661 -1.6689 -2.0464 H 0 0 0 0 0 0 2.6908 -1.2598 -0.5985 H 0 0 0 0 0 0 2.7045 1.5269 -3.8935 H 0 0 0 0 0 0 3.5634 -0.0047 -4.0656 H 0 0 0 0 0 0 1.8120 0.0366 -4.1233 H 0 0 0 0 0 0 5.2491 0.7305 -2.8300 H 0 0 0 0 0 0 6.9796 1.9978 -1.6209 H 0 0 0 0 0 0 6.4525 3.0642 0.5628 H 0 0 0 0 0 0 4.2149 2.8545 1.5380 H 0 0 0 0 0 0 1.9066 2.9002 1.9081 H 0 0 0 0 0 0 2.6108 1.3608 2.4345 H 0 0 0 0 0 0 0.3861 0.4804 0.3892 H 0 0 0 0 0 0 -1.4451 -0.2912 -0.8708 H 0 0 0 0 0 0 -3.6613 -1.4097 -0.9284 H 0 0 0 0 0 0 -3.9277 -1.1526 3.3586 H 0 0 0 0 0 0 -1.7202 -0.0487 3.4522 H 0 0 0 0 0 0 -7.1209 -0.8829 2.2942 H 0 0 0 0 0 0 -7.4293 1.4092 2.5807 H 0 0 0 0 0 0 -7.4825 3.6233 1.5624 H 0 0 0 0 0 0 -5.9655 1.9732 -2.1321 H 0 0 0 0 0 0 -5.9240 -0.2661 -1.1102 H 0 0 0 0 0 0 -8.1828 5.2401 -0.0096 H 0 0 0 0 0 0 -6.5164 5.5274 0.5484 H 0 0 0 0 0 0 -7.0747 6.2070 -0.9755 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 53 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 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC01109312 > 3_S_6_2_5_4 > -7.72503 > 7.74195e-05 > 1 > 3_S_6_2_5_4 $$$$ ZINC01110359 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.4382 6.9439 -1.7456 C 0 0 0 0 0 0 -1.5870 6.0631 -2.2554 C 0 0 0 0 0 0 -1.6820 6.1347 -3.7890 C 0 0 0 0 0 0 -1.4232 4.6165 -1.7573 C 0 0 0 0 0 0 -2.6029 3.8211 -2.0929 N 0 0 2 0 0 0 -2.6773 2.2105 -1.5172 S 0 0 0 0 0 0 -3.8611 1.6013 -2.1362 O 0 0 0 0 0 0 -1.3397 1.6288 -1.6979 O 0 0 0 0 0 0 -2.9838 2.4252 0.2345 C 0 0 0 0 0 0 -2.1378 1.8164 1.1798 C 0 0 0 0 0 0 -2.3730 2.0090 2.5564 C 0 0 0 0 0 0 -3.4556 2.8165 2.9924 C 0 0 0 0 0 0 -4.2897 3.4225 2.0293 C 0 0 0 0 0 0 -4.0570 3.2320 0.6528 C 0 0 0 0 0 0 -3.7579 3.0584 4.3137 O 0 0 0 0 0 0 -2.9289 2.4652 5.3147 C 0 0 0 0 0 0 -3.4322 2.8586 6.7059 C 0 0 0 0 0 0 -2.7844 2.5236 7.6948 O 0 0 0 0 0 0 -4.5732 3.5684 6.7359 N 0 0 0 0 0 0 -5.3039 4.0904 7.8374 C 0 0 0 0 0 0 -6.3189 5.0278 7.5491 C 0 0 0 0 0 0 -7.0955 5.5834 8.5840 C 0 0 0 0 0 0 -6.8687 5.2083 9.9211 C 0 0 0 0 0 0 -5.8677 4.2594 10.2155 C 0 0 0 0 0 0 -5.0889 3.7030 9.1825 C 0 0 0 0 0 0 -7.6431 5.7571 10.9109 O 0 0 0 0 0 0 -7.0037 6.3788 11.9528 C 0 0 0 0 0 0 -6.1153 7.4527 11.7273 C 0 0 0 0 0 0 -5.4738 8.0808 12.8129 C 0 0 0 0 0 0 -5.7224 7.6415 14.1280 C 0 0 0 0 0 0 -6.6144 6.5755 14.3567 C 0 0 0 0 0 0 -7.2551 5.9477 13.2703 C 0 0 0 0 0 0 0.5256 6.5990 -2.1221 H 0 0 0 0 0 0 -0.5659 7.9802 -2.0603 H 0 0 0 0 0 0 -0.3903 6.9386 -0.6561 H 0 0 0 0 0 0 -2.5130 6.4649 -1.8397 H 0 0 0 0 0 0 -0.7953 5.7123 -4.2630 H 0 0 0 0 0 0 -2.5507 5.5943 -4.1651 H 0 0 0 0 0 0 -1.7778 7.1668 -4.1277 H 0 0 0 0 0 0 -1.2847 4.6019 -0.6751 H 0 0 0 0 0 0 -0.5373 4.1512 -2.1942 H 0 0 0 0 0 0 -2.7747 3.8080 -3.0964 H 0 0 0 0 0 0 -1.3134 1.2044 0.8428 H 0 0 0 0 0 0 -1.7064 1.5249 3.2540 H 0 0 0 0 0 0 -5.1166 4.0400 2.3483 H 0 0 0 0 0 0 -4.6918 3.6958 -0.0883 H 0 0 0 0 0 0 -2.9471 1.3772 5.2367 H 0 0 0 0 0 0 -1.8970 2.8042 5.2113 H 0 0 0 0 0 0 -4.9256 3.7813 5.8139 H 0 0 0 0 0 0 -6.5110 5.3336 6.5312 H 0 0 0 0 0 0 -7.8690 6.3015 8.3549 H 0 0 0 0 0 0 -5.6947 3.9564 11.2377 H 0 0 0 0 0 0 -4.3382 2.9756 9.4510 H 0 0 0 0 0 0 -5.9241 7.7918 10.7197 H 0 0 0 0 0 0 -4.7916 8.8994 12.6359 H 0 0 0 0 0 0 -5.2305 8.1231 14.9610 H 0 0 0 0 0 0 -6.8084 6.2392 15.3648 H 0 0 0 0 0 0 -7.9405 5.1313 13.4447 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 42 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 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC01110359 > -6.02594 > 7.70701e-05 > 1 > 5_R_6_4_42 $$$$ ZINC01113505 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -7.8757 -3.2170 -0.9893 C 0 0 0 0 0 0 -7.8204 -1.8090 -1.6053 C 0 0 0 0 0 0 -9.1607 -1.0753 -1.4315 C 0 0 0 0 0 0 -6.6786 -0.9945 -0.9820 C 0 0 0 0 0 0 -6.6964 -0.7572 0.2238 O 0 0 0 0 0 0 -5.7032 -0.6052 -1.8204 N 0 0 0 0 0 0 -4.5402 0.1619 -1.5403 C 0 0 0 0 0 0 -4.4468 1.0659 -0.4558 C 0 0 0 0 0 0 -3.2712 1.8145 -0.2530 C 0 0 0 0 0 0 -2.1685 1.6704 -1.1211 C 0 0 0 0 0 0 -2.2723 0.7879 -2.2210 C 0 0 0 0 0 0 -3.4499 0.0424 -2.4277 C 0 0 0 0 0 0 -0.9272 2.4835 -0.8917 C 0 0 0 0 0 0 -0.9987 3.6214 -0.4318 O 0 0 0 0 0 0 0.2197 1.8301 -1.1426 N 0 0 0 0 0 0 1.5544 2.3053 -1.0475 C 0 0 0 0 0 0 2.5793 1.3451 -0.8946 C 0 0 0 0 0 0 3.9268 1.7481 -0.8081 C 0 0 0 0 0 0 4.2522 3.1153 -0.8853 C 0 0 0 0 0 0 3.2441 4.0814 -1.0566 C 0 0 0 0 0 0 1.8967 3.6778 -1.1409 C 0 0 0 0 0 0 5.9617 3.6336 -0.7521 S 0 0 0 0 0 0 6.8345 2.4647 -0.9305 O 0 0 0 0 0 0 6.1395 4.8510 -1.5542 O 0 0 0 0 0 0 6.0763 4.1125 0.8892 N 0 0 2 0 0 0 5.9708 3.0971 1.9382 C 0 0 0 0 0 0 6.3965 3.6724 3.2950 C 0 0 0 0 0 0 6.2759 2.6437 4.4024 C 0 0 0 0 0 0 5.1027 2.5743 5.1836 C 0 0 0 0 0 0 4.9905 1.6124 6.2063 C 0 0 0 0 0 0 6.0492 0.7166 6.4511 C 0 0 0 0 0 0 7.2207 0.7826 5.6725 C 0 0 0 0 0 0 7.3342 1.7441 4.6497 C 0 0 0 0 0 0 -8.6460 -3.8252 -1.4634 H 0 0 0 0 0 0 -6.9248 -3.7384 -1.1053 H 0 0 0 0 0 0 -8.0977 -3.1737 0.0783 H 0 0 0 0 0 0 -7.6332 -1.9162 -2.6745 H 0 0 0 0 0 0 -9.1230 -0.0739 -1.8621 H 0 0 0 0 0 0 -9.9722 -1.6144 -1.9203 H 0 0 0 0 0 0 -9.4207 -0.9691 -0.3770 H 0 0 0 0 0 0 -5.7880 -0.9463 -2.7633 H 0 0 0 0 0 0 -5.2709 1.2097 0.2278 H 0 0 0 0 0 0 -3.2167 2.5052 0.5773 H 0 0 0 0 0 0 -1.4586 0.6871 -2.9246 H 0 0 0 0 0 0 -3.5059 -0.6248 -3.2756 H 0 0 0 0 0 0 0.1011 0.8566 -1.3702 H 0 0 0 0 0 0 2.3435 0.2924 -0.8320 H 0 0 0 0 0 0 4.7138 1.0182 -0.6821 H 0 0 0 0 0 0 3.5102 5.1261 -1.1291 H 0 0 0 0 0 0 1.1415 4.4374 -1.2846 H 0 0 0 0 0 0 5.5414 4.9619 1.0577 H 0 0 0 0 0 0 4.9455 2.7279 1.9842 H 0 0 0 0 0 0 6.6061 2.2475 1.6809 H 0 0 0 0 0 0 7.4292 4.0221 3.2468 H 0 0 0 0 0 0 5.7896 4.5424 3.5491 H 0 0 0 0 0 0 4.2844 3.2566 5.0034 H 0 0 0 0 0 0 4.0919 1.5618 6.8043 H 0 0 0 0 0 0 5.9630 -0.0207 7.2363 H 0 0 0 0 0 0 8.0333 0.0955 5.8599 H 0 0 0 0 0 0 8.2360 1.7870 4.0552 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 22 1 0 0 0 20 21 1 0 0 0 20 49 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 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC01113505 > -2.88774 > 6.7621e-05 > 1 > 25_S_22_26_51 $$$$ ZINC01113997 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -9.9177 1.4862 0.3243 C 0 0 0 0 0 0 -8.9004 0.6634 -0.4779 C 0 0 1 0 0 0 -8.8217 1.0976 -1.4739 H 0 0 0 0 0 0 -7.5381 0.6566 0.1723 C 0 0 0 0 0 0 -7.2944 0.0133 1.3186 N 0 0 0 0 0 0 -5.9600 0.2148 1.5734 N 0 0 0 0 0 0 -5.5086 0.9648 0.5650 C 0 0 0 0 0 0 -6.4607 1.2956 -0.3329 N 0 0 0 0 0 0 -6.3480 2.1181 -1.5308 C 0 0 0 0 0 0 -6.3226 1.2918 -2.8000 C 0 0 0 0 0 0 -7.1376 1.4839 -3.8483 C 0 0 0 0 0 0 -3.8330 1.4961 0.4009 S 0 0 0 0 0 0 -3.1252 0.7029 1.8878 C 0 0 0 0 0 0 -1.6248 0.9268 2.0765 C 0 0 0 0 0 0 -1.1196 0.6827 3.1692 O 0 0 0 0 0 0 -0.9504 1.3882 1.0085 N 0 0 0 0 0 0 0.4298 1.6958 0.8561 C 0 0 0 0 0 0 1.4368 1.2690 1.7534 C 0 0 0 0 0 0 2.7823 1.6071 1.5179 C 0 0 0 0 0 0 3.1388 2.3658 0.3873 C 0 0 0 0 0 0 2.1447 2.7931 -0.5262 C 0 0 0 0 0 0 0.8007 2.4481 -0.2793 C 0 0 0 0 0 0 2.3993 3.5339 -1.6600 O 0 0 0 0 0 0 3.7440 3.9003 -1.9322 C 0 0 0 0 0 0 -9.3733 -0.7083 -0.6581 N 0 0 0 0 0 0 -8.6932 -1.6970 -1.2534 C 0 0 0 0 0 0 -7.6897 -1.5107 -1.9387 O 0 0 0 0 0 0 -9.2997 -3.0616 -1.1120 C 0 0 0 0 0 0 -9.9013 -3.4675 0.1025 C 0 0 0 0 0 0 -10.4558 -4.7571 0.2249 C 0 0 0 0 0 0 -10.4051 -5.6524 -0.8606 C 0 0 0 0 0 0 -9.7912 -5.2620 -2.0660 C 0 0 0 0 0 0 -9.2354 -3.9732 -2.1883 C 0 0 0 0 0 0 -10.0468 1.0848 1.3304 H 0 0 0 0 0 0 -9.5834 2.5192 0.4252 H 0 0 0 0 0 0 -10.8924 1.5004 -0.1636 H 0 0 0 0 0 0 -7.1754 2.8280 -1.5494 H 0 0 0 0 0 0 -5.4376 2.7151 -1.4835 H 0 0 0 0 0 0 -5.5913 0.4954 -2.8413 H 0 0 0 0 0 0 -7.0685 0.8508 -4.7216 H 0 0 0 0 0 0 -7.8821 2.2662 -3.8547 H 0 0 0 0 0 0 -3.3030 -0.3721 1.8435 H 0 0 0 0 0 0 -3.6421 1.0761 2.7728 H 0 0 0 0 0 0 -1.5436 1.5900 0.2166 H 0 0 0 0 0 0 1.2055 0.6764 2.6257 H 0 0 0 0 0 0 3.5442 1.2791 2.2096 H 0 0 0 0 0 0 4.1815 2.6035 0.2435 H 0 0 0 0 0 0 0.0490 2.7781 -0.9810 H 0 0 0 0 0 0 4.1569 4.5215 -1.1362 H 0 0 0 0 0 0 4.3761 3.0222 -2.0714 H 0 0 0 0 0 0 3.7791 4.4806 -2.8542 H 0 0 0 0 0 0 -10.1954 -0.9850 -0.1494 H 0 0 0 0 0 0 -9.9240 -2.8024 0.9541 H 0 0 0 0 0 0 -10.9111 -5.0639 1.1556 H 0 0 0 0 0 0 -10.8263 -6.6429 -0.7650 H 0 0 0 0 0 0 -9.7402 -5.9524 -2.8956 H 0 0 0 0 0 0 -8.7561 -3.6801 -3.1122 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 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 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 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 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 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 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 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 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC01113997 > 2_S_25_4_1_3 > -25.7555 > 0.000121657 > 1 > 2_S_25_4_1_3 $$$$ ZINC01118377 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 1.5933 9.4026 -1.5948 C 0 0 0 0 0 0 1.1745 8.1646 -0.8285 C 0 0 0 0 0 0 0.1879 8.2494 0.1718 C 0 0 0 0 0 0 -0.2010 7.0976 0.8804 C 0 0 0 0 0 0 0.3925 5.8426 0.5962 C 0 0 0 0 0 0 1.3815 5.7595 -0.4103 C 0 0 0 0 0 0 1.7688 6.9213 -1.1203 C 0 0 0 0 0 0 1.9257 4.4680 -0.6347 N 0 0 0 0 0 0 2.8651 4.0376 -1.4913 C 0 0 0 0 0 0 3.4644 4.7464 -2.2972 O 0 0 0 0 0 0 3.1889 2.5424 -1.4290 C 0 0 0 0 0 0 2.3203 1.8956 -0.4978 O 0 0 0 0 0 0 2.4580 0.5394 -0.3101 C 0 0 0 0 0 0 3.4191 -0.2651 -0.9751 C 0 0 0 0 0 0 3.4858 -1.6497 -0.7196 C 0 0 0 0 0 0 2.5935 -2.2360 0.1972 C 0 0 0 0 0 0 1.6385 -1.4490 0.8663 C 0 0 0 0 0 0 1.5752 -0.0651 0.6094 C 0 0 0 0 0 0 2.6672 -3.9993 0.5062 S 0 0 0 0 0 0 3.9939 -4.4999 0.1204 O 0 0 0 0 0 0 2.1083 -4.2604 1.8392 O 0 0 0 0 0 0 1.5378 -4.6228 -0.6224 N 0 0 2 0 0 0 1.8376 -4.5500 -2.0535 C 0 0 0 0 0 0 0.9039 -5.4700 -2.8503 C 0 0 0 0 0 0 1.1815 -5.3966 -4.3392 C 0 0 0 0 0 0 0.4357 -4.5238 -5.1598 C 0 0 0 0 0 0 0.7020 -4.4521 -6.5410 C 0 0 0 0 0 0 1.7145 -5.2511 -7.1064 C 0 0 0 0 0 0 2.4612 -6.1224 -6.2899 C 0 0 0 0 0 0 2.1956 -6.1952 -4.9087 C 0 0 0 0 0 0 0.0624 4.6701 1.2489 O 0 0 0 0 0 0 -0.9125 4.7273 2.2799 C 0 0 0 0 0 0 2.6542 9.3623 -1.8446 H 0 0 0 0 0 0 1.0257 9.4806 -2.5223 H 0 0 0 0 0 0 1.4209 10.3054 -1.0083 H 0 0 0 0 0 0 -0.2758 9.1983 0.4003 H 0 0 0 0 0 0 -0.9601 7.2060 1.6390 H 0 0 0 0 0 0 2.5201 6.8825 -1.8938 H 0 0 0 0 0 0 1.5374 3.7435 -0.0455 H 0 0 0 0 0 0 4.2312 2.4277 -1.1280 H 0 0 0 0 0 0 3.0667 2.1199 -2.4275 H 0 0 0 0 0 0 4.1185 0.1527 -1.6834 H 0 0 0 0 0 0 4.2173 -2.2677 -1.2206 H 0 0 0 0 0 0 0.9656 -1.9095 1.5752 H 0 0 0 0 0 0 0.8439 0.5411 1.1244 H 0 0 0 0 0 0 0.5869 -4.3658 -0.3667 H 0 0 0 0 0 0 1.7404 -3.5181 -2.3929 H 0 0 0 0 0 0 2.8753 -4.8455 -2.2194 H 0 0 0 0 0 0 1.0229 -6.5029 -2.5186 H 0 0 0 0 0 0 -0.1389 -5.2076 -2.6682 H 0 0 0 0 0 0 -0.3428 -3.9060 -4.7359 H 0 0 0 0 0 0 0.1293 -3.7841 -7.1681 H 0 0 0 0 0 0 1.9185 -5.1962 -8.1660 H 0 0 0 0 0 0 3.2384 -6.7354 -6.7231 H 0 0 0 0 0 0 2.7747 -6.8649 -4.2886 H 0 0 0 0 0 0 -1.8781 5.0608 1.8976 H 0 0 0 0 0 0 -1.0513 3.7309 2.6992 H 0 0 0 0 0 0 -0.5970 5.3846 3.0914 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 31 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 12 1 0 0 0 11 40 1 0 0 0 11 41 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 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 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 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 25 1 0 0 0 24 49 1 0 0 0 24 50 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 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC01118377 > -6.35145 > 7.7494e-05 > 1 > 22_S_19_23_46 $$$$ ZINC01119056 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -1.1646 -5.4224 -0.7796 C 0 0 0 0 0 0 -0.5283 -5.1186 0.5838 C 0 0 0 0 0 0 0.7216 -4.2354 0.4123 C 0 0 0 0 0 0 -1.5640 -4.4884 1.5359 C 0 0 0 0 0 0 -0.9642 -4.1685 2.8233 N 0 0 0 0 0 0 -1.4083 -3.2056 3.6365 C 0 0 0 0 0 0 -2.4585 -2.5881 3.4607 O 0 0 0 0 0 0 -0.4672 -2.8341 4.7486 C 0 0 0 0 0 0 0.0450 -3.8512 5.5863 C 0 0 0 0 0 0 0.9227 -3.5384 6.6411 C 0 0 0 0 0 0 1.2932 -2.2016 6.8704 C 0 0 0 0 0 0 0.7909 -1.1789 6.0448 C 0 0 0 0 0 0 -0.0825 -1.4819 4.9726 C 0 0 0 0 0 0 -0.5986 -0.4597 4.1261 N 0 0 0 0 0 0 0.0174 0.6455 3.6802 C 0 0 0 0 0 0 1.1468 0.9891 4.0275 O 0 0 0 0 0 0 -0.7448 1.4864 2.6463 C 0 0 0 0 0 0 -0.1276 1.5408 1.3173 N 0 0 0 0 0 0 0.5637 2.6464 0.9255 C 0 0 0 0 0 0 0.5333 3.0767 -0.4238 C 0 0 0 0 0 0 1.2550 4.2102 -0.8442 C 0 0 0 0 0 0 2.0219 4.9416 0.0791 C 0 0 0 0 0 0 2.0587 4.5370 1.4246 C 0 0 0 0 0 0 1.3348 3.4040 1.8428 C 0 0 0 0 0 0 -0.3320 0.0998 0.3375 S 0 0 0 0 0 0 -1.2000 0.5164 -0.7719 O 0 0 0 0 0 0 -0.7512 -0.9777 1.2433 O 0 0 0 0 0 0 1.3265 -0.2728 -0.2462 C 0 0 0 0 0 0 2.4120 -0.0804 0.6360 C 0 0 0 0 0 0 3.7289 -0.3243 0.2006 C 0 0 0 0 0 0 3.9618 -0.7677 -1.1153 C 0 0 0 0 0 0 2.8761 -0.9845 -1.9874 C 0 0 0 0 0 0 1.5506 -0.7551 -1.5548 C 0 0 0 0 0 0 0.4397 -1.0537 -2.4618 N 0 3 0 0 0 0 -0.3424 -1.9376 -2.1315 O 0 0 0 0 0 0 0.4221 -0.4663 -3.5377 O 0 5 0 0 0 0 -1.4981 -4.5079 -1.2729 H 0 0 0 0 0 0 -0.4579 -5.9179 -1.4458 H 0 0 0 0 0 0 -2.0307 -6.0767 -0.6752 H 0 0 0 0 0 0 -0.2080 -6.0697 1.0119 H 0 0 0 0 0 0 1.4148 -4.6670 -0.3100 H 0 0 0 0 0 0 0.4485 -3.2422 0.0578 H 0 0 0 0 0 0 1.2671 -4.1101 1.3475 H 0 0 0 0 0 0 -2.4055 -5.1642 1.6953 H 0 0 0 0 0 0 -1.9723 -3.5818 1.0817 H 0 0 0 0 0 0 -0.0654 -4.5689 3.0354 H 0 0 0 0 0 0 -0.2486 -4.8796 5.4314 H 0 0 0 0 0 0 1.3046 -4.3218 7.2801 H 0 0 0 0 0 0 1.9612 -1.9561 7.6832 H 0 0 0 0 0 0 1.0849 -0.1589 6.2462 H 0 0 0 0 0 0 -1.4504 -0.7095 3.6333 H 0 0 0 0 0 0 -0.8850 2.4880 3.0528 H 0 0 0 0 0 0 -1.7551 1.0909 2.5285 H 0 0 0 0 0 0 -0.0570 2.5618 -1.1652 H 0 0 0 0 0 0 1.2125 4.5210 -1.8781 H 0 0 0 0 0 0 2.5751 5.8127 -0.2425 H 0 0 0 0 0 0 2.6443 5.0947 2.1410 H 0 0 0 0 0 0 1.4020 3.1274 2.8829 H 0 0 0 0 0 0 2.2328 0.2675 1.6435 H 0 0 0 0 0 0 4.5579 -0.1645 0.8762 H 0 0 0 0 0 0 4.9726 -0.9508 -1.4528 H 0 0 0 0 0 0 3.0517 -1.3428 -2.9919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 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 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 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 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC01119056 > -34.6299 > 0.000113084 > 1 $$$$ ZINC01119063 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 1.4797 0.8277 -1.5925 C 0 0 0 0 0 0 0.5404 0.5150 -0.4055 C 0 0 1 0 0 0 -0.1889 1.3269 -0.3982 H 0 0 0 0 0 0 -0.2195 -0.7981 -0.6521 C 0 0 0 0 0 0 0.4057 -1.8542 -0.7361 O 0 0 0 0 0 0 -1.5561 -0.6986 -0.7142 N 0 0 0 0 0 0 -2.5580 -1.7082 -0.8093 C 0 0 0 0 0 0 -2.2763 -2.9987 -1.3229 C 0 0 0 0 0 0 -3.2838 -3.9766 -1.4043 C 0 0 0 0 0 0 -4.5910 -3.6774 -0.9862 C 0 0 0 0 0 0 -4.8898 -2.3961 -0.4889 C 0 0 0 0 0 0 -3.8870 -1.4025 -0.3909 C 0 0 0 0 0 0 -4.2645 -0.0355 0.1209 C 0 0 0 0 0 0 -3.8194 0.9871 -0.4005 O 0 0 0 0 0 0 -5.0551 -0.0227 1.2005 N 0 0 0 0 0 0 -5.5047 1.1850 1.8845 C 0 0 0 0 0 0 -4.3962 1.8058 2.7523 C 0 0 0 0 0 0 -4.8953 3.0140 3.5202 C 0 0 0 0 0 0 -4.8588 4.2923 2.9248 C 0 0 0 0 0 0 -5.3281 5.4157 3.6327 C 0 0 0 0 0 0 -5.8354 5.2651 4.9378 C 0 0 0 0 0 0 -5.8728 3.9902 5.5352 C 0 0 0 0 0 0 -5.4037 2.8660 4.8280 C 0 0 0 0 0 0 1.1882 0.5616 0.9155 N 0 0 0 0 0 0 2.5276 0.4407 1.0419 C 0 0 0 0 0 0 3.1900 -0.7613 0.7116 C 0 0 0 0 0 0 4.5882 -0.8671 0.8404 C 0 0 0 0 0 0 5.3506 0.2322 1.3062 C 0 0 0 0 0 0 4.6834 1.4273 1.6378 C 0 0 0 0 0 0 3.2860 1.5336 1.5073 C 0 0 0 0 0 0 6.7188 0.2175 1.4623 O 0 0 0 0 0 0 7.4182 -0.9733 1.1314 C 0 0 0 0 0 0 0.1265 0.5725 2.2987 S 0 0 0 0 0 0 0.7337 1.4729 3.2859 O 0 0 0 0 0 0 -1.2389 0.8062 1.8089 O 0 0 0 0 0 0 0.2475 -1.1349 2.9086 C 0 0 0 0 0 0 2.2349 0.0546 -1.7358 H 0 0 0 0 0 0 0.9156 0.8971 -2.5231 H 0 0 0 0 0 0 1.9917 1.7798 -1.4518 H 0 0 0 0 0 0 -1.9219 0.2322 -0.5366 H 0 0 0 0 0 0 -1.2891 -3.2619 -1.6718 H 0 0 0 0 0 0 -3.0512 -4.9555 -1.7980 H 0 0 0 0 0 0 -5.3665 -4.4266 -1.0604 H 0 0 0 0 0 0 -5.9070 -2.1745 -0.1995 H 0 0 0 0 0 0 -5.3253 -0.9141 1.5845 H 0 0 0 0 0 0 -5.8613 1.9135 1.1536 H 0 0 0 0 0 0 -6.3609 0.9267 2.5081 H 0 0 0 0 0 0 -4.0013 1.0707 3.4545 H 0 0 0 0 0 0 -3.5540 2.1129 2.1302 H 0 0 0 0 0 0 -4.4690 4.4143 1.9240 H 0 0 0 0 0 0 -5.2964 6.3935 3.1744 H 0 0 0 0 0 0 -6.1933 6.1276 5.4811 H 0 0 0 0 0 0 -6.2594 3.8752 6.5374 H 0 0 0 0 0 0 -5.4342 1.8920 5.2944 H 0 0 0 0 0 0 2.6311 -1.6140 0.3567 H 0 0 0 0 0 0 5.0502 -1.8048 0.5740 H 0 0 0 0 0 0 5.2511 2.2723 1.9982 H 0 0 0 0 0 0 2.7949 2.4591 1.7724 H 0 0 0 0 0 0 7.2894 -1.2321 0.0796 H 0 0 0 0 0 0 8.4838 -0.8246 1.3057 H 0 0 0 0 0 0 7.0964 -1.8102 1.7526 H 0 0 0 0 0 0 1.2817 -1.3351 3.1789 H 0 0 0 0 0 0 -0.3899 -1.2330 3.7837 H 0 0 0 0 0 0 -0.0762 -1.8204 2.1278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 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 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 13 15 1 0 0 0 15 16 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 18 1 0 0 0 17 48 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 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 33 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 35 2 0 0 0 33 36 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC01119063 > 2_S_24_4_1_3 > -51.8125 > 0.000104033 > 1 > 2_S_24_4_1_3 $$$$ ZINC01119320 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 2.6166 6.2761 7.8565 C 0 0 0 0 0 0 1.5072 5.2995 7.5250 C 0 0 0 0 0 0 0.3365 5.7533 6.8798 C 0 0 0 0 0 0 -0.6941 4.8446 6.5667 C 0 0 0 0 0 0 -0.5490 3.4848 6.9011 C 0 0 0 0 0 0 0.6167 3.0241 7.5431 C 0 0 0 0 0 0 1.6466 3.9340 7.8548 C 0 0 0 0 0 0 -1.8483 2.3285 6.4726 S 0 0 0 0 0 0 -3.1388 3.0340 6.4460 O 0 0 0 0 0 0 -1.6777 1.0807 7.2308 O 0 0 0 0 0 0 -1.4999 1.9317 4.8185 N 0 0 0 0 0 0 -2.6467 1.6979 3.9451 C 0 0 0 0 0 0 -3.4359 0.4364 4.2964 C 0 0 0 0 0 0 -3.1820 -0.6132 3.7070 O 0 0 0 0 0 0 -4.3898 0.5669 5.2326 N 0 0 0 0 0 0 -5.2609 -0.4308 5.7542 C 0 0 0 0 0 0 -4.7878 -1.7494 5.9616 C 0 0 0 0 0 0 -5.6198 -2.7354 6.5199 C 0 0 0 0 0 0 -6.9340 -2.4128 6.8954 C 0 0 0 0 0 0 -7.4146 -1.1043 6.7062 C 0 0 0 0 0 0 -6.5978 -0.1009 6.1284 C 0 0 0 0 0 0 -7.1653 1.2859 5.9470 C 0 0 0 0 0 0 -6.4730 2.2963 6.0642 O 0 0 0 0 0 0 -8.4512 1.3382 5.5903 N 0 0 0 0 0 0 -9.1874 2.5659 5.3468 C 0 0 0 0 0 0 -10.6206 2.2944 5.0153 C 0 0 0 0 0 0 -11.6800 3.1062 4.7184 C 0 0 0 0 0 0 -12.7942 2.2509 4.4928 C 0 0 0 0 0 0 -12.3342 0.9770 4.6685 C 0 0 0 0 0 0 -11.0114 0.9849 4.9880 O 0 0 0 0 0 0 -0.2633 1.6800 4.3460 C 0 0 0 0 0 0 0.5081 0.6338 4.8911 C 0 0 0 0 0 0 1.7990 0.3759 4.3952 C 0 0 0 0 0 0 2.3261 1.1579 3.3494 C 0 0 0 0 0 0 1.5593 2.2074 2.7850 C 0 0 0 0 0 0 0.2670 2.4534 3.2909 C 0 0 0 0 0 0 1.9926 3.0207 1.7604 O 0 0 0 0 0 0 3.2815 2.7813 1.2147 C 0 0 0 0 0 0 3.1644 5.9580 8.7442 H 0 0 0 0 0 0 3.3189 6.3439 7.0253 H 0 0 0 0 0 0 2.2154 7.2715 8.0494 H 0 0 0 0 0 0 0.2243 6.7966 6.6212 H 0 0 0 0 0 0 -1.5942 5.1782 6.0711 H 0 0 0 0 0 0 0.7137 1.9760 7.7864 H 0 0 0 0 0 0 2.5416 3.5781 8.3447 H 0 0 0 0 0 0 -3.3108 2.5623 3.9704 H 0 0 0 0 0 0 -2.3279 1.6058 2.9062 H 0 0 0 0 0 0 -4.5434 1.5067 5.5891 H 0 0 0 0 0 0 -3.7722 -2.0153 5.7050 H 0 0 0 0 0 0 -5.2406 -3.7356 6.6704 H 0 0 0 0 0 0 -7.5695 -3.1669 7.3373 H 0 0 0 0 0 0 -8.4217 -0.8754 7.0230 H 0 0 0 0 0 0 -8.9564 0.4755 5.4588 H 0 0 0 0 0 0 -9.1277 3.2048 6.2294 H 0 0 0 0 0 0 -8.7158 3.1119 4.5283 H 0 0 0 0 0 0 -11.6554 4.1854 4.6694 H 0 0 0 0 0 0 -13.8052 2.5314 4.2341 H 0 0 0 0 0 0 -12.7903 -0.0011 4.6073 H 0 0 0 0 0 0 0.1082 0.0178 5.6847 H 0 0 0 0 0 0 2.3833 -0.4292 4.8157 H 0 0 0 0 0 0 3.3195 0.9285 2.9955 H 0 0 0 0 0 0 -0.3162 3.2562 2.8648 H 0 0 0 0 0 0 3.3542 1.7799 0.7880 H 0 0 0 0 0 0 4.0626 2.9132 1.9646 H 0 0 0 0 0 0 3.4709 3.4951 0.4131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 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 46 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 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 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC01119320 > -18.0437 > 7.88729e-05 > 1 $$$$ ZINC01119733 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -4.2298 12.3916 5.0510 C 0 0 0 0 0 0 -4.7275 11.6472 3.8110 C 0 0 0 0 0 0 -4.6869 10.2535 4.0806 O 0 0 0 0 0 0 -5.0796 9.3837 3.0874 C 0 0 0 0 0 0 -4.9943 8.0099 3.3697 C 0 0 0 0 0 0 -5.3747 7.0486 2.4148 C 0 0 0 0 0 0 -5.8614 7.4288 1.1368 C 0 0 0 0 0 0 -5.9345 8.8164 0.8631 C 0 0 0 0 0 0 -5.5538 9.7800 1.8164 C 0 0 0 0 0 0 -6.2472 6.5049 0.2066 N 0 0 0 0 0 0 -6.5681 5.1324 0.6244 C 0 0 0 0 0 0 -5.3907 4.1512 0.5986 C 0 0 0 0 0 0 -5.0502 3.6093 1.6477 O 0 0 0 0 0 0 -4.8172 3.9421 -0.5975 N 0 0 0 0 0 0 -3.7165 3.1219 -0.9624 C 0 0 0 0 0 0 -3.4632 2.9732 -2.3411 C 0 0 0 0 0 0 -2.3892 2.1845 -2.7949 C 0 0 0 0 0 0 -1.5456 1.5250 -1.8702 C 0 0 0 0 0 0 -1.7876 1.6895 -0.4906 C 0 0 0 0 0 0 -2.8620 2.4779 -0.0367 C 0 0 0 0 0 0 -0.4301 0.7265 -2.2447 N 0 0 0 0 0 0 -0.1433 0.1643 -3.4315 C 0 0 0 0 0 0 -0.8466 0.2375 -4.4352 O 0 0 0 0 0 0 1.1528 -0.6324 -3.4899 C 0 0 0 0 0 0 -6.3344 6.7946 -1.5238 S 0 0 0 0 0 0 -5.1619 7.6133 -1.8600 O 0 0 0 0 0 0 -6.5283 5.4823 -2.1602 O 0 0 0 0 0 0 -7.8289 7.7634 -1.7405 C 0 0 0 0 0 0 -9.0631 7.2374 -1.3123 C 0 0 0 0 0 0 -10.2409 7.9956 -1.4724 C 0 0 0 0 0 0 -10.1797 9.2768 -2.0645 C 0 0 0 0 0 0 -8.9413 9.7938 -2.4964 C 0 0 0 0 0 0 -7.7628 9.0375 -2.3380 C 0 0 0 0 0 0 -11.6285 10.2650 -2.2813 S 0 0 0 0 0 0 -13.0744 9.2955 -1.7707 C 0 0 0 0 0 0 -3.2082 12.1004 5.2959 H 0 0 0 0 0 0 -4.2427 13.4698 4.8914 H 0 0 0 0 0 0 -4.8568 12.1720 5.9153 H 0 0 0 0 0 0 -4.0915 11.8891 2.9580 H 0 0 0 0 0 0 -5.7466 11.9608 3.5794 H 0 0 0 0 0 0 -4.6249 7.6878 4.3322 H 0 0 0 0 0 0 -5.2621 6.0140 2.6992 H 0 0 0 0 0 0 -6.2764 9.1851 -0.0879 H 0 0 0 0 0 0 -5.6326 10.8206 1.5429 H 0 0 0 0 0 0 -7.3578 4.7211 -0.0035 H 0 0 0 0 0 0 -7.0130 5.1286 1.6199 H 0 0 0 0 0 0 -5.2656 4.4408 -1.3605 H 0 0 0 0 0 0 -4.0922 3.4658 -3.0689 H 0 0 0 0 0 0 -2.2290 2.1086 -3.8598 H 0 0 0 0 0 0 -1.1539 1.2090 0.2400 H 0 0 0 0 0 0 -3.0030 2.5758 1.0284 H 0 0 0 0 0 0 0.2185 0.5176 -1.5037 H 0 0 0 0 0 0 2.0037 -0.0012 -3.2340 H 0 0 0 0 0 0 1.1157 -1.4755 -2.8002 H 0 0 0 0 0 0 1.3115 -1.0237 -4.4954 H 0 0 0 0 0 0 -9.0994 6.2564 -0.8633 H 0 0 0 0 0 0 -11.1780 7.5809 -1.1359 H 0 0 0 0 0 0 -8.8970 10.7727 -2.9520 H 0 0 0 0 0 0 -6.8114 9.4279 -2.6701 H 0 0 0 0 0 0 -13.9840 9.8754 -1.9281 H 0 0 0 0 0 0 -13.1492 8.3787 -2.3559 H 0 0 0 0 0 0 -13.0136 9.0395 -0.7129 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC01119733 > -32.2673 > 5.10686e-05 > 1 $$$$ ZINC01121279 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -12.1237 -3.9100 7.8278 C 0 0 0 0 0 0 -10.9769 -2.9357 8.0045 C 0 0 0 0 0 0 -11.0534 -1.9218 8.9762 C 0 0 0 0 0 0 -9.9867 -1.0200 9.1328 C 0 0 0 0 0 0 -8.8328 -1.1158 8.3236 C 0 0 0 0 0 0 -8.7483 -2.1342 7.3395 C 0 0 0 0 0 0 -9.8314 -3.0385 7.1908 C 0 0 0 0 0 0 -7.6065 -2.1948 6.5682 O 0 0 0 0 0 0 -7.4996 -3.2162 5.5763 C 0 0 0 0 0 0 -6.1551 -3.0871 4.8568 C 0 0 0 0 0 0 -5.9045 -3.8188 3.9013 O 0 0 0 0 0 0 -5.3285 -2.1409 5.3332 N 0 0 0 0 0 0 -4.0336 -1.7580 4.8961 C 0 0 0 0 0 0 -3.1917 -2.5964 4.1232 C 0 0 0 0 0 0 -1.9110 -2.1541 3.7361 C 0 0 0 0 0 0 -1.4671 -0.8768 4.1241 C 0 0 0 0 0 0 -2.2875 -0.0411 4.9047 C 0 0 0 0 0 0 -3.5671 -0.4851 5.2930 C 0 0 0 0 0 0 0.1496 -0.3060 3.6054 S 0 0 0 0 0 0 1.0393 -1.4696 3.4974 O 0 0 0 0 0 0 0.5231 0.8725 4.4003 O 0 0 0 0 0 0 -0.1442 0.2296 2.0044 N 0 0 2 0 0 0 -0.9825 1.4102 1.7897 C 0 0 0 0 0 0 -0.8707 1.8982 0.3397 C 0 0 0 0 0 0 -1.7473 3.1094 0.0867 C 0 0 0 0 0 0 -3.0499 2.9485 -0.4316 C 0 0 0 0 0 0 -3.8646 4.0750 -0.6581 C 0 0 0 0 0 0 -3.3809 5.3651 -0.3667 C 0 0 0 0 0 0 -2.0818 5.5288 0.1518 C 0 0 0 0 0 0 -1.2662 4.4032 0.3785 C 0 0 0 0 0 0 -7.6969 -0.1133 8.5295 C 0 0 0 0 0 0 -8.1524 1.3238 8.2311 C 0 0 0 0 0 0 -7.0873 -0.2330 9.9351 C 0 0 0 0 0 0 -12.7634 -3.5927 7.0040 H 0 0 0 0 0 0 -11.7509 -4.9109 7.6086 H 0 0 0 0 0 0 -12.7320 -3.9695 8.7308 H 0 0 0 0 0 0 -11.9274 -1.8296 9.6050 H 0 0 0 0 0 0 -10.0595 -0.2473 9.8837 H 0 0 0 0 0 0 -9.8092 -3.8262 6.4539 H 0 0 0 0 0 0 -8.2986 -3.1242 4.8391 H 0 0 0 0 0 0 -7.5553 -4.2060 6.0316 H 0 0 0 0 0 0 -5.7437 -1.6033 6.0815 H 0 0 0 0 0 0 -3.5035 -3.5863 3.8236 H 0 0 0 0 0 0 -1.2643 -2.7906 3.1497 H 0 0 0 0 0 0 -1.9295 0.9350 5.1996 H 0 0 0 0 0 0 -4.1883 0.1654 5.8919 H 0 0 0 0 0 0 -0.3450 -0.5573 1.3908 H 0 0 0 0 0 0 -0.6688 2.2025 2.4719 H 0 0 0 0 0 0 -2.0179 1.1692 2.0335 H 0 0 0 0 0 0 -1.1509 1.1044 -0.3538 H 0 0 0 0 0 0 0.1645 2.1557 0.1095 H 0 0 0 0 0 0 -3.4307 1.9629 -0.6577 H 0 0 0 0 0 0 -4.8612 3.9499 -1.0564 H 0 0 0 0 0 0 -4.0057 6.2292 -0.5412 H 0 0 0 0 0 0 -1.7102 6.5183 0.3758 H 0 0 0 0 0 0 -0.2710 4.5370 0.7786 H 0 0 0 0 0 0 -6.8945 -0.3333 7.8271 H 0 0 0 0 0 0 -8.9389 1.6502 8.9116 H 0 0 0 0 0 0 -7.3242 2.0265 8.3244 H 0 0 0 0 0 0 -8.5396 1.4049 7.2149 H 0 0 0 0 0 0 -6.7261 -1.2459 10.1163 H 0 0 0 0 0 0 -6.2414 0.4440 10.0563 H 0 0 0 0 0 0 -7.8122 0.0037 10.7140 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 31 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 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 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 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 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 23 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 25 1 0 0 0 24 50 1 0 0 0 24 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 29 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 M END > ZINC01121279 > -2.92148 > 0.000113267 > 1 > 22_S_19_23_47 $$$$ ZINC01124839 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 6.6514 1.7603 -1.2132 C 0 0 0 0 0 0 5.3425 2.2782 -1.0280 O 0 0 0 0 0 0 4.3304 1.4012 -0.6953 C 0 0 0 0 0 0 4.4986 -0.0026 -0.6329 C 0 0 0 0 0 0 3.4217 -0.8453 -0.2897 C 0 0 0 0 0 0 2.1678 -0.2772 0.0285 C 0 0 0 0 0 0 1.9775 1.1244 -0.0284 C 0 0 0 0 0 0 3.0604 1.9503 -0.4032 C 0 0 0 0 0 0 2.8728 3.3078 -0.4472 O 0 0 0 0 0 0 2.6774 3.8059 -1.7597 C 0 0 0 0 0 0 0.7789 1.7468 0.2537 O 0 0 0 0 0 0 -0.2800 0.9703 0.7919 C 0 0 0 0 0 0 3.6381 -2.3282 -0.2234 C 0 0 0 0 0 0 4.7161 -2.7814 0.1541 O 0 0 0 0 0 0 2.6016 -3.0652 -0.6589 N 0 0 0 0 0 0 2.4604 -4.4782 -0.7063 C 0 0 0 0 0 0 1.1469 -4.9953 -0.7690 C 0 0 0 0 0 0 0.9287 -6.3861 -0.8296 C 0 0 0 0 0 0 2.0280 -7.2647 -0.8386 C 0 0 0 0 0 0 3.3421 -6.7647 -0.7957 C 0 0 0 0 0 0 3.5595 -5.3739 -0.7326 C 0 0 0 0 0 0 1.7549 -9.0342 -0.8922 S 0 0 0 0 0 0 0.3556 -9.2946 -1.2584 O 0 0 0 0 0 0 2.8666 -9.6512 -1.6273 O 0 0 0 0 0 0 1.9474 -9.4882 0.7489 N 0 0 2 0 0 0 0.9613 -9.0415 1.7341 C 0 0 0 0 0 0 1.1295 -9.8042 3.0545 C 0 0 0 0 0 0 0.1332 -9.3410 4.0996 C 0 0 0 0 0 0 0.4973 -8.3557 5.0420 C 0 0 0 0 0 0 -0.4330 -7.9225 6.0068 C 0 0 0 0 0 0 -1.7297 -8.4713 6.0324 C 0 0 0 0 0 0 -2.0963 -9.4539 5.0926 C 0 0 0 0 0 0 -1.1669 -9.8882 4.1277 C 0 0 0 0 0 0 7.3373 2.5828 -1.4153 H 0 0 0 0 0 0 7.0082 1.2463 -0.3195 H 0 0 0 0 0 0 6.6939 1.0798 -2.0645 H 0 0 0 0 0 0 5.4522 -0.4620 -0.8477 H 0 0 0 0 0 0 1.3603 -0.9264 0.3277 H 0 0 0 0 0 0 2.4879 4.8783 -1.7172 H 0 0 0 0 0 0 3.5550 3.6463 -2.3869 H 0 0 0 0 0 0 1.8174 3.3320 -2.2350 H 0 0 0 0 0 0 0.0191 0.4709 1.7144 H 0 0 0 0 0 0 -1.1187 1.6247 1.0293 H 0 0 0 0 0 0 -0.6342 0.2289 0.0748 H 0 0 0 0 0 0 1.7986 -2.5271 -0.9398 H 0 0 0 0 0 0 0.2927 -4.3337 -0.7637 H 0 0 0 0 0 0 -0.0746 -6.7858 -0.8699 H 0 0 0 0 0 0 4.1765 -7.4507 -0.8198 H 0 0 0 0 0 0 4.5796 -5.0191 -0.7163 H 0 0 0 0 0 0 2.9186 -9.3984 1.0399 H 0 0 0 0 0 0 1.0702 -7.9684 1.8955 H 0 0 0 0 0 0 -0.0425 -9.2058 1.3378 H 0 0 0 0 0 0 0.9969 -10.8746 2.8888 H 0 0 0 0 0 0 2.1404 -9.6770 3.4438 H 0 0 0 0 0 0 1.4896 -7.9283 5.0309 H 0 0 0 0 0 0 -0.1517 -7.1695 6.7289 H 0 0 0 0 0 0 -2.4428 -8.1397 6.7734 H 0 0 0 0 0 0 -3.0909 -9.8756 5.1121 H 0 0 0 0 0 0 -1.4566 -10.6418 3.4089 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 13 1 0 0 0 6 7 2 0 0 0 6 38 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 39 1 0 0 0 10 40 1 0 0 0 10 41 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 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 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 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 50 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 53 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC01124839 > 8.68185 > 7.75436e-05 > 1 > 25_S_22_26_50 $$$$ ZINC01128877 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 6.6093 5.6329 12.7322 C 0 0 0 0 0 0 6.2525 5.9968 11.3058 C 0 0 0 0 0 0 6.4973 7.2992 10.8247 C 0 0 0 0 0 0 6.1624 7.6363 9.4989 C 0 0 0 0 0 0 5.5808 6.6774 8.6472 C 0 0 0 0 0 0 5.3333 5.3738 9.1285 C 0 0 0 0 0 0 5.6683 5.0364 10.4547 C 0 0 0 0 0 0 5.1779 7.1492 6.9897 S 0 0 0 0 0 0 4.4548 5.7147 6.1428 C 0 0 0 0 0 0 4.0831 6.0565 4.6911 C 0 0 0 0 0 0 3.4720 4.8786 3.9283 C 0 0 0 0 0 0 3.2656 3.8074 4.4981 O 0 0 0 0 0 0 3.1696 5.1111 2.6397 N 0 0 0 0 0 0 2.5926 4.2053 1.7134 C 0 0 0 0 0 0 2.8894 2.8204 1.7221 C 0 0 0 0 0 0 2.2760 1.9588 0.7926 C 0 0 0 0 0 0 1.3714 2.4819 -0.1492 C 0 0 0 0 0 0 1.0969 3.8618 -0.1914 C 0 0 0 0 0 0 1.7169 4.7244 0.7344 C 0 0 0 0 0 0 0.4819 1.3637 -1.2275 S 0 0 0 0 0 0 1.2772 0.1465 -1.4410 O 0 0 0 0 0 0 -0.1148 2.1113 -2.3445 O 0 0 0 0 0 0 -0.8245 0.8791 -0.2285 N 0 0 0 0 0 0 -1.6200 1.7231 0.4400 C 0 0 0 0 0 0 -2.5856 2.4888 -0.2388 C 0 0 0 0 0 0 -3.3938 3.3949 0.4716 C 0 0 0 0 0 0 -3.2379 3.5436 1.8716 C 0 0 0 0 0 0 -2.2615 2.7746 2.5372 C 0 0 0 0 0 0 -1.4418 1.8614 1.8312 C 0 0 0 0 0 0 -0.4528 1.0987 2.4185 O 0 0 0 0 0 0 0.0272 1.5120 3.6912 C 0 0 0 0 0 0 -3.9827 4.4060 2.6458 O 0 0 0 0 0 0 -5.0012 5.1667 2.0124 C 0 0 0 0 0 0 5.7652 5.8309 13.3932 H 0 0 0 0 0 0 6.8682 4.5767 12.8120 H 0 0 0 0 0 0 7.4630 6.2146 13.0811 H 0 0 0 0 0 0 6.9415 8.0451 11.4678 H 0 0 0 0 0 0 6.3519 8.6348 9.1333 H 0 0 0 0 0 0 4.8883 4.6195 8.4995 H 0 0 0 0 0 0 5.4735 4.0363 10.8142 H 0 0 0 0 0 0 3.5690 5.3899 6.6906 H 0 0 0 0 0 0 5.1716 4.8924 6.1627 H 0 0 0 0 0 0 4.9731 6.3932 4.1586 H 0 0 0 0 0 0 3.3724 6.8833 4.6831 H 0 0 0 0 0 0 3.2896 6.0598 2.3215 H 0 0 0 0 0 0 3.5737 2.4024 2.4468 H 0 0 0 0 0 0 2.4720 0.8966 0.8148 H 0 0 0 0 0 0 0.3923 4.2427 -0.9167 H 0 0 0 0 0 0 1.4861 5.7795 0.7048 H 0 0 0 0 0 0 -0.4788 0.1730 0.4037 H 0 0 0 0 0 0 -2.7037 2.3837 -1.3083 H 0 0 0 0 0 0 -4.1239 3.9636 -0.0833 H 0 0 0 0 0 0 -2.1607 2.9040 3.6034 H 0 0 0 0 0 0 -0.7148 1.3409 4.4718 H 0 0 0 0 0 0 0.9142 0.9327 3.9474 H 0 0 0 0 0 0 0.3148 2.5649 3.6902 H 0 0 0 0 0 0 -4.5871 5.8388 1.2596 H 0 0 0 0 0 0 -5.7510 4.5232 1.5501 H 0 0 0 0 0 0 -5.5083 5.7798 2.7574 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 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 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 12 2 0 0 0 11 13 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 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 20 1 0 0 0 18 19 1 0 0 0 18 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 24 1 0 0 0 23 50 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 32 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 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 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC01128877 > -20.1225 > 9.59935e-05 > 1 $$$$ ZINC01130304 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -4.0074 5.9431 3.0515 C 0 0 0 0 0 0 -2.8706 6.7931 3.0676 O 0 0 0 0 0 0 -1.6776 6.3064 2.5725 C 0 0 0 0 0 0 -1.5172 5.0039 2.0409 C 0 0 0 0 0 0 -0.2647 4.5669 1.5594 C 0 0 0 0 0 0 0.8395 5.4392 1.6167 C 0 0 0 0 0 0 0.7024 6.7506 2.1328 C 0 0 0 0 0 0 -0.5593 7.1698 2.6102 C 0 0 0 0 0 0 -0.6969 8.4423 3.1018 O 0 0 0 0 0 0 -0.5989 8.5074 4.5136 C 0 0 0 0 0 0 1.7408 7.6562 2.2137 O 0 0 0 0 0 0 2.9809 7.3147 1.6141 C 0 0 0 0 0 0 -0.0785 3.2109 1.0096 C 0 0 0 0 0 0 -0.8073 2.5633 0.0729 C 0 0 0 0 0 0 -1.8988 3.1664 -0.6755 C 0 0 0 0 0 0 -2.0088 4.3634 -0.9319 O 0 0 0 0 0 0 -2.7821 2.2398 -1.0850 N 0 0 0 0 0 0 -3.9895 2.4850 -1.7874 C 0 0 0 0 0 0 -4.0678 3.4417 -2.8281 C 0 0 0 0 0 0 -5.3013 3.7149 -3.4473 C 0 0 0 0 0 0 -6.4541 3.0215 -3.0351 C 0 0 0 0 0 0 -6.3752 2.0171 -2.0519 C 0 0 0 0 0 0 -5.1383 1.7431 -1.4332 C 0 0 0 0 0 0 -8.0511 3.5031 -3.6837 S 0 0 0 0 0 0 -7.8516 4.3817 -4.8443 O 0 0 0 0 0 0 -8.9172 2.3197 -3.7657 O 0 0 0 0 0 0 -8.6780 4.4847 -2.4221 N 0 0 1 0 0 0 -7.9205 5.6737 -2.0095 C 0 0 0 0 0 0 -7.2227 5.4193 -0.6625 C 0 0 0 0 0 0 -6.2835 6.5401 -0.2638 C 0 0 0 0 0 0 -4.9103 6.4514 -0.5783 C 0 0 0 0 0 0 -4.0246 7.4702 -0.1808 C 0 0 0 0 0 0 -4.5080 8.5849 0.5299 C 0 0 0 0 0 0 -5.8792 8.6827 0.8373 C 0 0 0 0 0 0 -6.7666 7.6624 0.4414 C 0 0 0 0 0 0 -4.2485 5.6062 2.0435 H 0 0 0 0 0 0 -3.8600 5.0745 3.6941 H 0 0 0 0 0 0 -4.8710 6.4922 3.4263 H 0 0 0 0 0 0 -2.3493 4.3205 1.9917 H 0 0 0 0 0 0 1.7876 5.0836 1.2455 H 0 0 0 0 0 0 -0.6879 9.5440 4.8376 H 0 0 0 0 0 0 -1.3921 7.9358 4.9969 H 0 0 0 0 0 0 0.3646 8.1291 4.8582 H 0 0 0 0 0 0 3.4424 6.4617 2.1129 H 0 0 0 0 0 0 2.8640 7.0950 0.5519 H 0 0 0 0 0 0 3.6660 8.1577 1.7025 H 0 0 0 0 0 0 0.7374 2.6611 1.4556 H 0 0 0 0 0 0 -0.5309 1.5439 -0.1523 H 0 0 0 0 0 0 -2.6412 1.3051 -0.7385 H 0 0 0 0 0 0 -3.1954 4.0031 -3.1330 H 0 0 0 0 0 0 -5.3750 4.4818 -4.2048 H 0 0 0 0 0 0 -7.2741 1.4969 -1.7536 H 0 0 0 0 0 0 -5.0940 0.9958 -0.6541 H 0 0 0 0 0 0 -9.6510 4.6989 -2.6338 H 0 0 0 0 0 0 -7.1892 5.9317 -2.7777 H 0 0 0 0 0 0 -8.5968 6.5252 -1.9291 H 0 0 0 0 0 0 -7.9675 5.2840 0.1229 H 0 0 0 0 0 0 -6.6497 4.4936 -0.6899 H 0 0 0 0 0 0 -4.5175 5.5956 -1.1077 H 0 0 0 0 0 0 -2.9701 7.3841 -0.4048 H 0 0 0 0 0 0 -3.8218 9.3573 0.8473 H 0 0 0 0 0 0 -6.2467 9.5383 1.3850 H 0 0 0 0 0 0 -7.8151 7.7421 0.6897 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 40 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 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 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 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 53 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 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC01130304 > 14.0374 > 6.58991e-05 > 1 > 27_R_24_28_54 $$$$ ZINC01130305 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -8.0825 2.3292 0.1833 C 0 0 0 0 0 0 -8.0254 1.0643 -0.4581 O 0 0 0 0 0 0 -6.7914 0.5684 -0.8279 C 0 0 0 0 0 0 -5.5747 1.2703 -0.6504 C 0 0 0 0 0 0 -4.3439 0.7088 -1.0478 C 0 0 0 0 0 0 -4.3338 -0.5790 -1.6294 C 0 0 0 0 0 0 -5.5377 -1.3004 -1.8194 C 0 0 0 0 0 0 -6.7580 -0.7148 -1.4177 C 0 0 0 0 0 0 -7.9228 -1.4171 -1.5876 O 0 0 0 0 0 0 -8.6147 -1.0694 -2.7743 C 0 0 0 0 0 0 -5.6014 -2.5563 -2.3887 O 0 0 0 0 0 0 -4.3914 -3.1945 -2.7653 C 0 0 0 0 0 0 -3.1131 1.4899 -0.8220 C 0 0 0 0 0 0 -1.8464 1.0779 -1.0325 C 0 0 0 0 0 0 -0.7320 1.9726 -0.7681 C 0 0 0 0 0 0 -0.8402 3.1330 -0.3752 O 0 0 0 0 0 0 0.4445 1.3609 -0.9884 N 0 0 0 0 0 0 1.7559 1.8914 -0.8564 C 0 0 0 0 0 0 2.8069 0.9798 -0.6105 C 0 0 0 0 0 0 4.1336 1.4380 -0.4851 C 0 0 0 0 0 0 4.4128 2.8111 -0.6179 C 0 0 0 0 0 0 3.3796 3.7281 -0.8836 C 0 0 0 0 0 0 2.0530 3.2693 -1.0066 C 0 0 0 0 0 0 6.0942 3.4008 -0.4351 S 0 0 0 0 0 0 7.0157 2.2578 -0.5035 O 0 0 0 0 0 0 6.2682 4.5769 -1.2974 O 0 0 0 0 0 0 6.1110 3.9758 1.1790 N 0 0 2 0 0 0 5.9887 3.0181 2.2792 C 0 0 0 0 0 0 6.3307 3.6837 3.6183 C 0 0 0 0 0 0 6.1903 2.7158 4.7772 C 0 0 0 0 0 0 4.9862 2.6545 5.5104 C 0 0 0 0 0 0 4.8563 1.7490 6.5815 C 0 0 0 0 0 0 5.9282 0.9016 6.9225 C 0 0 0 0 0 0 7.1307 0.9597 6.1918 C 0 0 0 0 0 0 7.2619 1.8649 5.1208 C 0 0 0 0 0 0 -9.1190 2.5601 0.4290 H 0 0 0 0 0 0 -7.5154 2.3303 1.1152 H 0 0 0 0 0 0 -7.7139 3.1232 -0.4674 H 0 0 0 0 0 0 -5.5657 2.2521 -0.2033 H 0 0 0 0 0 0 -3.3970 -1.0099 -1.9370 H 0 0 0 0 0 0 -8.9177 -0.0216 -2.7686 H 0 0 0 0 0 0 -7.9983 -1.2503 -3.6560 H 0 0 0 0 0 0 -9.5145 -1.6778 -2.8633 H 0 0 0 0 0 0 -4.6179 -4.1801 -3.1718 H 0 0 0 0 0 0 -3.8683 -2.6316 -3.5394 H 0 0 0 0 0 0 -3.7313 -3.3357 -1.9085 H 0 0 0 0 0 0 -3.2665 2.4964 -0.4535 H 0 0 0 0 0 0 -1.6527 0.0826 -1.3980 H 0 0 0 0 0 0 0.3882 0.3826 -1.2175 H 0 0 0 0 0 0 2.6070 -0.0768 -0.5051 H 0 0 0 0 0 0 4.9397 0.7459 -0.2874 H 0 0 0 0 0 0 3.6110 4.7771 -0.9990 H 0 0 0 0 0 0 1.2781 3.9901 -1.2245 H 0 0 0 0 0 0 5.5393 4.8127 1.2720 H 0 0 0 0 0 0 4.9749 2.6164 2.2996 H 0 0 0 0 0 0 6.6627 2.1781 2.1009 H 0 0 0 0 0 0 7.3528 4.0653 3.5972 H 0 0 0 0 0 0 5.6851 4.5452 3.7933 H 0 0 0 0 0 0 4.1577 3.3000 5.2566 H 0 0 0 0 0 0 3.9342 1.7047 7.1428 H 0 0 0 0 0 0 5.8286 0.2077 7.7447 H 0 0 0 0 0 0 7.9535 0.3098 6.4530 H 0 0 0 0 0 0 8.1875 1.9020 4.5638 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 40 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 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 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 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 53 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 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC01130305 > 9.82605 > 7.63879e-05 > 1 > 27_S_24_28_54 $$$$ ZINC01131683 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -3.4518 5.7932 8.6662 C 0 0 0 0 0 0 -4.2584 5.1507 7.5344 C 0 0 0 0 0 0 -3.3667 4.6409 6.5586 O 0 0 0 0 0 0 -3.8606 4.0273 5.4660 C 0 0 0 0 0 0 -5.0659 3.8794 5.2560 O 0 0 0 0 0 0 -2.7978 3.5455 4.5359 C 0 0 0 0 0 0 -3.1680 2.8780 3.3476 C 0 0 0 0 0 0 -2.1881 2.4111 2.4503 C 0 0 0 0 0 0 -0.8167 2.5985 2.7212 C 0 0 0 0 0 0 -0.4410 3.2704 3.9090 C 0 0 0 0 0 0 -1.4222 3.7369 4.8059 C 0 0 0 0 0 0 0.1041 2.1009 1.7589 N 0 0 0 0 0 0 1.4467 2.0380 1.7793 C 0 0 0 0 0 0 2.1593 2.4263 2.7018 O 0 0 0 0 0 0 2.1022 1.4237 0.5398 C 0 0 0 0 0 0 1.1012 1.0870 -0.4221 O 0 0 0 0 0 0 1.5082 0.5603 -1.6270 C 0 0 0 0 0 0 2.8590 0.2811 -1.9601 C 0 0 0 0 0 0 3.1849 -0.2490 -3.2248 C 0 0 0 0 0 0 2.1643 -0.5044 -4.1596 C 0 0 0 0 0 0 0.8205 -0.2408 -3.8388 C 0 0 0 0 0 0 0.4985 0.2902 -2.5744 C 0 0 0 0 0 0 2.5744 -1.1095 -5.7953 S 0 0 0 0 0 0 4.0271 -1.3162 -5.8863 O 0 0 0 0 0 0 1.6254 -2.1742 -6.1461 O 0 0 0 0 0 0 2.1839 0.2384 -6.7770 N 0 0 2 0 0 0 2.9479 1.4698 -6.6087 C 0 0 1 0 0 0 3.7244 1.3053 -5.8592 H 0 0 0 0 0 0 3.6559 1.8226 -7.9238 C 0 0 0 0 0 0 2.0334 2.5813 -6.1224 C 0 0 0 0 0 0 0.9424 3.0083 -6.9108 C 0 0 0 0 0 0 0.0773 4.0146 -6.4389 C 0 0 0 0 0 0 0.2950 4.5952 -5.1747 C 0 0 0 0 0 0 1.3786 4.1700 -4.3828 C 0 0 0 0 0 0 2.2456 3.1659 -4.8554 C 0 0 0 0 0 0 -2.7928 5.0652 9.1399 H 0 0 0 0 0 0 -2.8360 6.6118 8.2927 H 0 0 0 0 0 0 -4.1131 6.1952 9.4337 H 0 0 0 0 0 0 -4.9231 5.8871 7.0803 H 0 0 0 0 0 0 -4.8799 4.3439 7.9259 H 0 0 0 0 0 0 -4.2131 2.7204 3.1193 H 0 0 0 0 0 0 -2.5053 1.9039 1.5508 H 0 0 0 0 0 0 0.5937 3.4467 4.1599 H 0 0 0 0 0 0 -1.1000 4.2445 5.7036 H 0 0 0 0 0 0 -0.2909 1.7109 0.9154 H 0 0 0 0 0 0 2.6569 0.5354 0.8456 H 0 0 0 0 0 0 2.8060 2.1485 0.1277 H 0 0 0 0 0 0 3.6659 0.4653 -1.2670 H 0 0 0 0 0 0 4.2132 -0.4550 -3.4854 H 0 0 0 0 0 0 0.0474 -0.4424 -4.5657 H 0 0 0 0 0 0 -0.5335 0.4972 -2.3314 H 0 0 0 0 0 0 1.1808 0.4033 -6.7414 H 0 0 0 0 0 0 4.2464 2.7328 -7.8160 H 0 0 0 0 0 0 4.3350 1.0237 -8.2242 H 0 0 0 0 0 0 2.9499 1.9785 -8.7394 H 0 0 0 0 0 0 0.7659 2.5662 -7.8811 H 0 0 0 0 0 0 -0.7540 4.3417 -7.0471 H 0 0 0 0 0 0 -0.3688 5.3675 -4.8130 H 0 0 0 0 0 0 1.5447 4.6145 -3.4119 H 0 0 0 0 0 0 3.0697 2.8439 -4.2351 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 3 1 0 0 0 2 39 1 0 0 0 2 40 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 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 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 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 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 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC01131683 > 27_S_26_30_29_28 > -12.3395 > 7.35259e-05 > 1 > 26_S_23_27_52 > 27_S_26_30_29_28 $$$$ ZINC01131685 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -4.2194 5.5542 8.9173 C 0 0 0 0 0 0 -4.9287 4.8092 7.7832 C 0 0 0 0 0 0 -3.9668 4.3766 6.8372 O 0 0 0 0 0 0 -4.3692 3.6937 5.7482 C 0 0 0 0 0 0 -5.5475 3.4168 5.5165 O 0 0 0 0 0 0 -3.2411 3.3077 4.8509 C 0 0 0 0 0 0 -3.5127 2.5828 3.6696 C 0 0 0 0 0 0 -2.4693 2.2034 2.8030 C 0 0 0 0 0 0 -1.1313 2.5367 3.0993 C 0 0 0 0 0 0 -0.8547 3.2680 4.2791 C 0 0 0 0 0 0 -1.8994 3.6469 5.1452 C 0 0 0 0 0 0 -0.1412 2.1219 2.1672 N 0 0 0 0 0 0 1.2004 2.1602 2.2394 C 0 0 0 0 0 0 1.8450 2.5892 3.1935 O 0 0 0 0 0 0 1.9483 1.6097 1.0223 C 0 0 0 0 0 0 1.0140 1.2029 0.0209 O 0 0 0 0 0 0 1.5063 0.6845 -1.1556 C 0 0 0 0 0 0 2.8870 0.5169 -1.4377 C 0 0 0 0 0 0 3.3011 -0.0220 -2.6728 C 0 0 0 0 0 0 2.3388 -0.3963 -3.6290 C 0 0 0 0 0 0 0.9675 -0.2358 -3.3624 C 0 0 0 0 0 0 0.5570 0.3032 -2.1272 C 0 0 0 0 0 0 2.8484 -1.0544 -5.2138 S 0 0 0 0 0 0 4.3166 -1.1153 -5.2532 O 0 0 0 0 0 0 2.0334 -2.2382 -5.5159 O 0 0 0 0 0 0 2.3571 0.1680 -6.3121 N 0 0 1 0 0 0 3.0715 1.4434 -6.3500 C 0 0 2 0 0 0 4.0445 1.3158 -5.8722 H 0 0 0 0 0 0 2.2930 2.5166 -5.5730 C 0 0 0 0 0 0 3.3089 1.8655 -7.7902 C 0 0 0 0 0 0 2.2214 2.0109 -8.6798 C 0 0 0 0 0 0 2.4435 2.3966 -10.0161 C 0 0 0 0 0 0 3.7542 2.6369 -10.4709 C 0 0 0 0 0 0 4.8422 2.4906 -9.5892 C 0 0 0 0 0 0 4.6204 2.1056 -8.2525 C 0 0 0 0 0 0 -3.6837 6.4252 8.5390 H 0 0 0 0 0 0 -4.9363 5.8996 9.6621 H 0 0 0 0 0 0 -3.4993 4.9083 9.4201 H 0 0 0 0 0 0 -5.6559 5.4632 7.2996 H 0 0 0 0 0 0 -5.4718 3.9496 8.1790 H 0 0 0 0 0 0 -4.5303 2.3131 3.4228 H 0 0 0 0 0 0 -2.7114 1.6489 1.9081 H 0 0 0 0 0 0 0.1502 3.5575 4.5456 H 0 0 0 0 0 0 -1.6523 4.2031 6.0379 H 0 0 0 0 0 0 -0.4739 1.7067 1.3090 H 0 0 0 0 0 0 2.5592 0.7656 1.3458 H 0 0 0 0 0 0 2.6080 2.3902 0.6402 H 0 0 0 0 0 0 3.6509 0.7916 -0.7260 H 0 0 0 0 0 0 4.3515 -0.1505 -2.8910 H 0 0 0 0 0 0 0.2444 -0.5277 -4.1104 H 0 0 0 0 0 0 -0.4970 0.4248 -1.9239 H 0 0 0 0 0 0 2.2900 -0.2336 -7.2460 H 0 0 0 0 0 0 2.8149 3.4733 -5.6117 H 0 0 0 0 0 0 1.2958 2.6696 -5.9862 H 0 0 0 0 0 0 2.1793 2.2543 -4.5222 H 0 0 0 0 0 0 1.2127 1.8282 -8.3378 H 0 0 0 0 0 0 1.6085 2.5074 -10.6928 H 0 0 0 0 0 0 3.9254 2.9313 -11.4964 H 0 0 0 0 0 0 5.8485 2.6714 -9.9390 H 0 0 0 0 0 0 5.4640 1.9908 -7.5869 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 3 1 0 0 0 2 39 1 0 0 0 2 40 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 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 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 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 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 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC01131685 > 27_R_26_30_29_28 > -10.8286 > 8.51888e-05 > 1 > 26_R_23_27_52 > 27_R_26_30_29_28 $$$$ ZINC01132694 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -4.1806 11.4376 2.2746 C 0 0 0 0 0 0 -4.4185 9.9622 2.0268 C 0 0 0 0 0 0 -5.1325 9.1936 2.9713 C 0 0 0 0 0 0 -5.3552 7.8213 2.7412 C 0 0 0 0 0 0 -4.8668 7.2242 1.5625 C 0 0 0 0 0 0 -4.1495 7.9835 0.6187 C 0 0 0 0 0 0 -3.9276 9.3557 0.8505 C 0 0 0 0 0 0 -5.1534 5.4817 1.2520 S 0 0 0 0 0 0 -6.1193 4.9574 2.2283 O 0 0 0 0 0 0 -3.8488 4.8298 1.0665 O 0 0 0 0 0 0 -5.9690 5.4477 -0.3071 N 0 0 0 0 0 0 -5.1789 4.8329 -1.3830 C 0 0 0 0 0 0 -5.2859 3.3064 -1.4433 C 0 0 0 0 0 0 -6.0520 2.7942 -2.2579 O 0 0 0 0 0 0 -4.5126 2.6070 -0.5986 N 0 0 0 0 0 0 -4.4316 1.1933 -0.4564 C 0 0 0 0 0 0 -5.6145 0.4154 -0.4801 C 0 0 0 0 0 0 -5.5664 -0.9769 -0.2915 C 0 0 0 0 0 0 -4.3345 -1.6104 -0.0599 C 0 0 0 0 0 0 -3.1516 -0.8493 -0.0263 C 0 0 0 0 0 0 -3.1772 0.5519 -0.2335 C 0 0 0 0 0 0 -1.8773 1.3163 -0.1980 C 0 0 0 0 0 0 -1.7993 2.4438 0.2868 O 0 0 0 0 0 0 -0.8396 0.7009 -0.7835 N 0 0 0 0 0 0 0.5087 1.2443 -0.9062 C 0 0 0 0 0 0 1.3455 0.8795 0.3292 C 0 0 0 0 0 0 1.1552 0.7305 -2.1998 C 0 0 0 0 0 0 -7.2628 5.8404 -0.5253 C 0 0 0 0 0 0 -7.9540 6.6296 0.4279 C 0 0 0 0 0 0 -9.2807 7.0462 0.2197 C 0 0 0 0 0 0 -9.9574 6.6820 -0.9553 C 0 0 0 0 0 0 -9.3098 5.8924 -1.9284 C 0 0 0 0 0 0 -7.9764 5.4796 -1.7008 C 0 0 0 0 0 0 -10.0150 5.5066 -3.1671 N 0 3 0 0 0 0 -9.3722 4.9622 -4.0585 O 0 0 0 0 0 0 -11.2113 5.7659 -3.2546 O 0 5 0 0 0 0 -4.1232 11.6499 3.3427 H 0 0 0 0 0 0 -3.2457 11.7643 1.8182 H 0 0 0 0 0 0 -4.9940 12.0271 1.8508 H 0 0 0 0 0 0 -5.5095 9.6509 3.8752 H 0 0 0 0 0 0 -5.8969 7.2234 3.4602 H 0 0 0 0 0 0 -3.7749 7.5073 -0.2751 H 0 0 0 0 0 0 -3.3784 9.9381 0.1242 H 0 0 0 0 0 0 -4.1273 5.1014 -1.2859 H 0 0 0 0 0 0 -5.4369 5.2494 -2.3557 H 0 0 0 0 0 0 -3.8636 3.1480 -0.0290 H 0 0 0 0 0 0 -6.5757 0.8849 -0.6348 H 0 0 0 0 0 0 -6.4795 -1.5539 -0.3129 H 0 0 0 0 0 0 -4.2989 -2.6786 0.0998 H 0 0 0 0 0 0 -2.2183 -1.3550 0.1742 H 0 0 0 0 0 0 -1.0288 -0.1969 -1.1997 H 0 0 0 0 0 0 0.4496 2.3333 -0.9729 H 0 0 0 0 0 0 0.8968 1.2807 1.2392 H 0 0 0 0 0 0 1.4370 -0.2003 0.4503 H 0 0 0 0 0 0 2.3521 1.2926 0.2563 H 0 0 0 0 0 0 0.5668 1.0124 -3.0739 H 0 0 0 0 0 0 2.1522 1.1527 -2.3309 H 0 0 0 0 0 0 1.2551 -0.3555 -2.1979 H 0 0 0 0 0 0 -7.4960 6.9292 1.3546 H 0 0 0 0 0 0 -9.7813 7.6431 0.9685 H 0 0 0 0 0 0 -10.9774 7.0058 -1.1075 H 0 0 0 0 0 0 -7.5304 4.8553 -2.4583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 28 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 49 1 0 0 0 20 21 1 0 0 0 20 50 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 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC01132694 > -5.38942 > 6.086e-05 > 1 $$$$ ZINC01134546 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.0529 -14.7008 0.2205 C 0 0 0 0 0 0 1.8703 -13.9408 0.3102 C 0 0 0 0 0 0 1.3964 -13.2396 -0.8160 C 0 0 0 0 0 0 2.1071 -13.2914 -2.0349 C 0 0 0 0 0 0 3.2853 -14.0591 -2.1221 C 0 0 0 0 0 0 3.7597 -14.7611 -0.9965 C 0 0 0 0 0 0 1.6607 -12.6209 -3.1448 O 0 0 0 0 0 0 1.4760 -11.2666 -3.0380 C 0 0 0 0 0 0 0.2087 -10.7191 -3.3106 C 0 0 0 0 0 0 -0.0037 -9.3304 -3.2115 C 0 0 0 0 0 0 1.0569 -8.4703 -2.8362 C 0 0 0 0 0 0 2.3299 -9.0240 -2.5808 C 0 0 0 0 0 0 2.5395 -10.4128 -2.6802 C 0 0 0 0 0 0 0.9305 -7.0592 -2.7253 N 0 0 0 0 0 0 -0.1677 -6.2862 -2.6702 C 0 0 0 0 0 0 -1.3237 -6.7015 -2.7038 O 0 0 0 0 0 0 0.0814 -4.7813 -2.5414 C 0 0 0 0 0 0 1.4853 -4.5174 -2.5674 O 0 0 0 0 0 0 1.9023 -3.2084 -2.4779 C 0 0 0 0 0 0 3.2936 -2.9804 -2.5334 C 0 0 0 0 0 0 3.8138 -1.6735 -2.4521 C 0 0 0 0 0 0 2.9349 -0.5840 -2.3138 C 0 0 0 0 0 0 1.5445 -0.7920 -2.2511 C 0 0 0 0 0 0 1.0274 -2.1005 -2.3340 C 0 0 0 0 0 0 3.5914 1.0805 -2.2385 S 0 0 0 0 0 0 2.5587 1.9831 -1.7101 O 0 0 0 0 0 0 4.9315 1.0181 -1.6400 O 0 0 0 0 0 0 3.8176 1.4669 -3.8961 N 0 0 2 0 0 0 2.6688 1.6445 -4.7853 C 0 0 0 0 0 0 2.5185 0.4284 -5.7203 C 0 0 0 0 0 0 1.3549 0.6281 -6.7042 C 0 0 0 0 0 0 1.5198 1.9283 -7.5083 C 0 0 0 0 0 0 1.6746 3.1419 -6.5769 C 0 0 0 0 0 0 2.8362 2.9458 -5.5894 C 0 0 0 0 0 0 3.4156 -15.2400 1.0840 H 0 0 0 0 0 0 1.3246 -13.8964 1.2415 H 0 0 0 0 0 0 0.4877 -12.6595 -0.7458 H 0 0 0 0 0 0 3.8246 -14.1073 -3.0567 H 0 0 0 0 0 0 4.6643 -15.3473 -1.0681 H 0 0 0 0 0 0 -0.6053 -11.3685 -3.5969 H 0 0 0 0 0 0 -0.9891 -8.9518 -3.4362 H 0 0 0 0 0 0 3.1586 -8.3906 -2.3007 H 0 0 0 0 0 0 3.5165 -10.8266 -2.4785 H 0 0 0 0 0 0 1.7867 -6.5312 -2.6379 H 0 0 0 0 0 0 -0.3584 -4.4381 -1.6037 H 0 0 0 0 0 0 -0.4218 -4.2758 -3.3670 H 0 0 0 0 0 0 3.9696 -3.8166 -2.6378 H 0 0 0 0 0 0 4.8794 -1.4992 -2.4906 H 0 0 0 0 0 0 0.8834 0.0558 -2.1417 H 0 0 0 0 0 0 -0.0439 -2.2234 -2.2823 H 0 0 0 0 0 0 4.6114 0.9726 -4.2966 H 0 0 0 0 0 0 1.7667 1.7384 -4.1773 H 0 0 0 0 0 0 3.4399 0.2734 -6.2837 H 0 0 0 0 0 0 2.3510 -0.4820 -5.1442 H 0 0 0 0 0 0 0.4126 0.6549 -6.1550 H 0 0 0 0 0 0 1.2910 -0.2232 -7.3830 H 0 0 0 0 0 0 0.6611 2.0714 -8.1657 H 0 0 0 0 0 0 2.3934 1.8509 -8.1572 H 0 0 0 0 0 0 0.7484 3.2993 -6.0222 H 0 0 0 0 0 0 1.8369 4.0458 -7.1653 H 0 0 0 0 0 0 2.8892 3.7984 -4.9103 H 0 0 0 0 0 0 3.7793 2.9299 -6.1375 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 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 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 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 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 17 46 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 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 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 51 1 0 0 0 29 34 1 0 0 0 29 30 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 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > ZINC01134546 > 3.86774 > 8.15727e-05 > 1 > 28_S_25_29_51 $$$$ ZINC01134740 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -13.3617 2.6344 0.8904 C 0 0 0 0 0 0 -13.3193 1.3442 1.7261 C 0 0 0 0 0 0 -13.6894 0.1192 0.8733 C 0 0 0 0 0 0 -11.9324 1.1603 2.3571 C 0 0 0 0 0 0 -10.9492 1.0357 1.6298 O 0 0 0 0 0 0 -11.8908 1.1217 3.6993 N 0 0 0 0 0 0 -10.7540 0.9837 4.5380 C 0 0 0 0 0 0 -10.9345 0.3749 5.7975 C 0 0 0 0 0 0 -9.8487 0.2335 6.6820 C 0 0 0 0 0 0 -8.5738 0.7058 6.3163 C 0 0 0 0 0 0 -8.3794 1.3249 5.0602 C 0 0 0 0 0 0 -9.4755 1.4752 4.1844 C 0 0 0 0 0 0 -7.0361 1.8610 4.6646 C 0 0 0 0 0 0 -6.9395 2.9212 4.0503 O 0 0 0 0 0 0 -6.0073 1.0542 4.9732 N 0 0 0 0 0 0 -4.6188 1.2545 4.7530 C 0 0 0 0 0 0 -3.7927 0.1088 4.7226 C 0 0 0 0 0 0 -2.4042 0.2367 4.5195 C 0 0 0 0 0 0 -1.8371 1.5140 4.3593 C 0 0 0 0 0 0 -2.6445 2.6657 4.4045 C 0 0 0 0 0 0 -4.0335 2.5371 4.6040 C 0 0 0 0 0 0 -0.0739 1.6584 4.0778 S 0 0 0 0 0 0 0.6262 0.6631 4.9003 O 0 0 0 0 0 0 0.3043 3.0778 4.1148 O 0 0 0 0 0 0 0.0888 1.1445 2.4538 N 0 0 1 0 0 0 -0.3995 2.0388 1.4018 C 0 0 0 0 0 0 -0.4399 1.3140 0.0504 C 0 0 0 0 0 0 -0.9624 2.2123 -1.0536 C 0 0 0 0 0 0 -2.3508 2.3162 -1.2827 C 0 0 0 0 0 0 -2.8385 3.1568 -2.3019 C 0 0 0 0 0 0 -1.9406 3.8965 -3.0955 C 0 0 0 0 0 0 -0.5543 3.7959 -2.8689 C 0 0 0 0 0 0 -0.0653 2.9558 -1.8495 C 0 0 0 0 0 0 -12.6641 2.5870 0.0525 H 0 0 0 0 0 0 -14.3577 2.8089 0.4835 H 0 0 0 0 0 0 -13.0931 3.5043 1.4911 H 0 0 0 0 0 0 -14.0583 1.4364 2.5229 H 0 0 0 0 0 0 -13.0012 -0.0022 0.0351 H 0 0 0 0 0 0 -13.6546 -0.7987 1.4614 H 0 0 0 0 0 0 -14.6958 0.2121 0.4651 H 0 0 0 0 0 0 -12.7842 1.1344 4.1624 H 0 0 0 0 0 0 -11.9055 0.0063 6.0945 H 0 0 0 0 0 0 -9.9967 -0.2321 7.6458 H 0 0 0 0 0 0 -7.7551 0.6095 7.0154 H 0 0 0 0 0 0 -9.3179 1.9752 3.2381 H 0 0 0 0 0 0 -6.2814 0.1618 5.3499 H 0 0 0 0 0 0 -4.2150 -0.8785 4.8422 H 0 0 0 0 0 0 -1.7652 -0.6339 4.4832 H 0 0 0 0 0 0 -2.1964 3.6414 4.2840 H 0 0 0 0 0 0 -4.6308 3.4367 4.6431 H 0 0 0 0 0 0 1.0588 0.8719 2.3057 H 0 0 0 0 0 0 0.2448 2.9183 1.3503 H 0 0 0 0 0 0 -1.3977 2.3945 1.6607 H 0 0 0 0 0 0 -1.0763 0.4301 0.1165 H 0 0 0 0 0 0 0.5544 0.9566 -0.2205 H 0 0 0 0 0 0 -3.0481 1.7549 -0.6768 H 0 0 0 0 0 0 -3.9025 3.2353 -2.4738 H 0 0 0 0 0 0 -2.3156 4.5418 -3.8767 H 0 0 0 0 0 0 0.1343 4.3648 -3.4768 H 0 0 0 0 0 0 0.9999 2.8880 -1.6814 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 22 1 0 0 0 20 21 1 0 0 0 20 49 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 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC01134740 > -6.94838 > 0.000110699 > 1 > 25_R_22_26_51 $$$$ ZINC01138931 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -2.6341 5.9964 5.0758 C 0 0 0 0 0 0 -1.1772 6.3078 4.7028 C 0 0 0 0 0 0 -0.2608 6.3020 5.9353 C 0 0 0 0 0 0 -0.6655 5.3643 3.6231 C 0 0 0 0 0 0 -0.2849 5.8650 2.3644 C 0 0 0 0 0 0 0.1830 4.9954 1.3610 C 0 0 0 0 0 0 0.2863 3.5953 1.5773 C 0 0 0 0 0 0 -0.1024 3.1138 2.8529 C 0 0 0 0 0 0 -0.5711 3.9796 3.8590 C 0 0 0 0 0 0 0.7577 2.7438 0.6149 N 0 0 0 0 0 0 1.5243 3.2632 -0.5260 C 0 0 0 0 0 0 0.6898 3.6810 -1.7433 C 0 0 0 0 0 0 0.5710 4.8779 -2.0034 O 0 0 0 0 0 0 0.1529 2.7054 -2.4918 N 0 0 0 0 0 0 -0.6770 2.8551 -3.6380 C 0 0 0 0 0 0 -1.7379 3.7921 -3.6095 C 0 0 0 0 0 0 -2.6070 3.9320 -4.7056 C 0 0 0 0 0 0 -2.4360 3.1247 -5.8422 C 0 0 0 0 0 0 -1.3897 2.1849 -5.8822 C 0 0 0 0 0 0 -0.4930 2.0415 -4.7949 C 0 0 0 0 0 0 0.6184 1.0278 -4.8992 C 0 0 0 0 0 0 0.9836 0.3551 -3.9376 O 0 0 0 0 0 0 1.2129 0.9556 -6.0942 N 0 0 0 0 0 0 2.3203 0.0675 -6.4030 C 0 0 0 0 0 0 2.9071 0.3650 -7.7708 C 0 0 0 0 0 0 3.0911 -0.6759 -8.7053 C 0 0 0 0 0 0 3.6319 -0.3994 -9.9763 C 0 0 0 0 0 0 3.9935 0.9181 -10.3175 C 0 0 0 0 0 0 3.8161 1.9596 -9.3866 C 0 0 0 0 0 0 3.2751 1.6840 -8.1157 C 0 0 0 0 0 0 0.4702 1.0168 0.5623 S 0 0 0 0 0 0 -0.8404 0.7659 1.1730 O 0 0 0 0 0 0 0.7537 0.5726 -0.8077 O 0 0 0 0 0 0 1.7778 0.3528 1.6388 C 0 0 0 0 0 0 -2.7379 4.9991 5.5035 H 0 0 0 0 0 0 -3.0147 6.7106 5.8063 H 0 0 0 0 0 0 -3.2794 6.0484 4.1982 H 0 0 0 0 0 0 -1.1599 7.3196 4.2945 H 0 0 0 0 0 0 0.7605 6.5689 5.6619 H 0 0 0 0 0 0 -0.6003 7.0219 6.6804 H 0 0 0 0 0 0 -0.2312 5.3223 6.4123 H 0 0 0 0 0 0 -0.3535 6.9222 2.1534 H 0 0 0 0 0 0 0.4458 5.4483 0.4191 H 0 0 0 0 0 0 -0.0628 2.0655 3.0961 H 0 0 0 0 0 0 -0.8646 3.5704 4.8143 H 0 0 0 0 0 0 2.2517 2.5200 -0.8529 H 0 0 0 0 0 0 2.1425 4.1053 -0.2148 H 0 0 0 0 0 0 0.4115 1.7509 -2.2423 H 0 0 0 0 0 0 -1.8970 4.4097 -2.7367 H 0 0 0 0 0 0 -3.4108 4.6525 -4.6659 H 0 0 0 0 0 0 -3.1116 3.2223 -6.6800 H 0 0 0 0 0 0 -1.2888 1.5626 -6.7596 H 0 0 0 0 0 0 0.8865 1.5671 -6.8251 H 0 0 0 0 0 0 3.1061 0.1787 -5.6533 H 0 0 0 0 0 0 1.9757 -0.9667 -6.3498 H 0 0 0 0 0 0 2.8171 -1.6906 -8.4540 H 0 0 0 0 0 0 3.7703 -1.1988 -10.6900 H 0 0 0 0 0 0 4.4095 1.1293 -11.2922 H 0 0 0 0 0 0 4.0981 2.9698 -9.6465 H 0 0 0 0 0 0 3.1506 2.4883 -7.4043 H 0 0 0 0 0 0 1.6774 0.7578 2.6411 H 0 0 0 0 0 0 1.6707 -0.7297 1.6665 H 0 0 0 0 0 0 2.7461 0.6147 1.2204 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 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 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 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 M END > ZINC01138931 > -61.6416 > 7.11075e-05 > 1 $$$$ ZINC01141400 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -15.1515 -1.2195 6.3198 C 0 0 0 0 0 0 -13.9917 -0.8030 7.0241 O 0 0 0 0 0 0 -12.9342 -0.2871 6.3038 C 0 0 0 0 0 0 -12.9303 -0.1696 4.8927 C 0 0 0 0 0 0 -11.8185 0.3657 4.2187 C 0 0 0 0 0 0 -10.6866 0.8003 4.9440 C 0 0 0 0 0 0 -10.6868 0.6756 6.3488 C 0 0 0 0 0 0 -11.8035 0.1379 7.0374 C 0 0 0 0 0 0 -11.8602 -0.0031 8.4094 O 0 0 0 0 0 0 -10.7617 0.4473 9.1867 C 0 0 0 0 0 0 -9.5177 1.3391 4.3381 N 0 0 0 0 0 0 -9.3113 1.7834 3.0864 C 0 0 0 0 0 0 -10.1590 1.8027 2.1972 O 0 0 0 0 0 0 -7.9049 2.3100 2.7894 C 0 0 0 0 0 0 -7.0730 2.1472 3.9395 O 0 0 0 0 0 0 -5.7607 2.5552 3.8553 C 0 0 0 0 0 0 -4.9597 2.3568 4.9998 C 0 0 0 0 0 0 -3.6044 2.7423 5.0072 C 0 0 0 0 0 0 -3.0441 3.3319 3.8594 C 0 0 0 0 0 0 -3.8284 3.5419 2.7101 C 0 0 0 0 0 0 -5.1835 3.1540 2.7056 C 0 0 0 0 0 0 -1.3179 3.8122 3.8577 S 0 0 0 0 0 0 -0.8995 4.0406 5.2470 O 0 0 0 0 0 0 -1.1031 4.8264 2.8161 O 0 0 0 0 0 0 -0.5316 2.3782 3.3448 N 0 0 2 0 0 0 -0.7190 1.9066 1.9716 C 0 0 0 0 0 0 0.3432 0.8613 1.6077 C 0 0 0 0 0 0 0.1566 0.3410 0.1957 C 0 0 0 0 0 0 -0.5637 -0.8505 -0.0342 C 0 0 0 0 0 0 -0.7420 -1.3262 -1.3480 C 0 0 0 0 0 0 -0.2024 -0.6128 -2.4356 C 0 0 0 0 0 0 0.5161 0.5770 -2.2094 C 0 0 0 0 0 0 0.6954 1.0535 -0.8963 C 0 0 0 0 0 0 -15.8901 -1.5877 7.0317 H 0 0 0 0 0 0 -15.6052 -0.3918 5.7732 H 0 0 0 0 0 0 -14.9274 -2.0326 5.6280 H 0 0 0 0 0 0 -13.7717 -0.4864 4.2969 H 0 0 0 0 0 0 -11.8602 0.4246 3.1417 H 0 0 0 0 0 0 -9.8154 1.0039 6.8921 H 0 0 0 0 0 0 -9.8511 -0.1028 8.9463 H 0 0 0 0 0 0 -10.5885 1.5157 9.0515 H 0 0 0 0 0 0 -10.9777 0.2803 10.2419 H 0 0 0 0 0 0 -8.7056 1.4465 4.9286 H 0 0 0 0 0 0 -7.9822 3.3631 2.5147 H 0 0 0 0 0 0 -7.5011 1.7578 1.9394 H 0 0 0 0 0 0 -5.3895 1.9065 5.8828 H 0 0 0 0 0 0 -2.9939 2.5956 5.8866 H 0 0 0 0 0 0 -3.3840 4.0020 1.8390 H 0 0 0 0 0 0 -5.7557 3.3314 1.8074 H 0 0 0 0 0 0 -0.5813 1.6569 4.0609 H 0 0 0 0 0 0 -0.6504 2.7542 1.2871 H 0 0 0 0 0 0 -1.7207 1.4887 1.8646 H 0 0 0 0 0 0 0.3101 0.0231 2.3047 H 0 0 0 0 0 0 1.3410 1.2945 1.6960 H 0 0 0 0 0 0 -0.9821 -1.4053 0.7931 H 0 0 0 0 0 0 -1.2925 -2.2395 -1.5222 H 0 0 0 0 0 0 -0.3387 -0.9782 -3.4433 H 0 0 0 0 0 0 0.9305 1.1248 -3.0436 H 0 0 0 0 0 0 1.2467 1.9686 -0.7313 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 11 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 40 1 0 0 0 10 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 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 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 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 50 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 53 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC01141400 > 6.80681 > 7.88387e-05 > 1 > 25_S_22_26_50 $$$$ ZINC01142012 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 0.9007 10.5196 -1.5179 C 0 0 0 0 0 0 1.4565 9.2466 -1.8118 O 0 0 0 0 0 0 1.1285 8.1861 -0.9956 C 0 0 0 0 0 0 0.2646 8.2796 0.1209 C 0 0 0 0 0 0 -0.0171 7.1435 0.9020 C 0 0 0 0 0 0 0.5580 5.8892 0.5852 C 0 0 0 0 0 0 1.4212 5.7906 -0.5281 C 0 0 0 0 0 0 1.6998 6.9378 -1.3096 C 0 0 0 0 0 0 1.9575 4.4997 -0.7795 N 0 0 0 0 0 0 2.7986 4.0587 -1.7278 C 0 0 0 0 0 0 3.2877 4.7534 -2.6154 O 0 0 0 0 0 0 3.1539 2.5708 -1.6644 C 0 0 0 0 0 0 2.4019 1.9359 -0.6292 O 0 0 0 0 0 0 2.5813 0.5867 -0.4260 C 0 0 0 0 0 0 3.4825 -0.2195 -1.1683 C 0 0 0 0 0 0 3.5991 -1.5963 -0.8895 C 0 0 0 0 0 0 2.8160 -2.1732 0.1276 C 0 0 0 0 0 0 1.9215 -1.3842 0.8737 C 0 0 0 0 0 0 1.8085 -0.0081 0.5934 C 0 0 0 0 0 0 2.9518 -3.9271 0.4676 S 0 0 0 0 0 0 4.2445 -4.4149 -0.0329 O 0 0 0 0 0 0 2.5285 -4.1651 1.8539 O 0 0 0 0 0 0 1.7313 -4.5964 -0.5325 N 0 0 2 0 0 0 1.8911 -4.5542 -1.9871 C 0 0 0 0 0 0 0.9041 -5.5104 -2.6688 C 0 0 0 0 0 0 1.0363 -5.4694 -4.1788 C 0 0 0 0 0 0 0.1984 -4.6304 -4.9438 C 0 0 0 0 0 0 0.3299 -4.5885 -6.3456 C 0 0 0 0 0 0 1.2991 -5.3838 -6.9870 C 0 0 0 0 0 0 2.1373 -6.2214 -6.2262 C 0 0 0 0 0 0 2.0067 -6.2643 -4.8246 C 0 0 0 0 0 0 0.3272 4.7327 1.3049 O 0 0 0 0 0 0 -0.5198 4.8064 2.4425 C 0 0 0 0 0 0 -0.1885 10.5021 -1.5758 H 0 0 0 0 0 0 1.2060 10.8697 -0.5310 H 0 0 0 0 0 0 1.2574 11.2447 -2.2492 H 0 0 0 0 0 0 -0.1966 9.2141 0.4004 H 0 0 0 0 0 0 -0.6818 7.2642 1.7428 H 0 0 0 0 0 0 2.3550 6.8912 -2.1653 H 0 0 0 0 0 0 1.6534 3.7857 -0.1308 H 0 0 0 0 0 0 4.2244 2.4800 -1.4749 H 0 0 0 0 0 0 2.9327 2.1203 -2.6331 H 0 0 0 0 0 0 4.0981 0.1911 -1.9544 H 0 0 0 0 0 0 4.2857 -2.2155 -1.4490 H 0 0 0 0 0 0 1.3332 -1.8372 1.6586 H 0 0 0 0 0 0 1.1238 0.5996 1.1674 H 0 0 0 0 0 0 0.8046 -4.3490 -0.1925 H 0 0 0 0 0 0 1.7411 -3.5331 -2.3396 H 0 0 0 0 0 0 2.9138 -4.8354 -2.2453 H 0 0 0 0 0 0 1.0750 -6.5323 -2.3261 H 0 0 0 0 0 0 -0.1216 -5.2621 -2.3934 H 0 0 0 0 0 0 -0.5478 -4.0156 -4.4615 H 0 0 0 0 0 0 -0.3131 -3.9463 -6.9300 H 0 0 0 0 0 0 1.3996 -5.3517 -8.0624 H 0 0 0 0 0 0 2.8814 -6.8315 -6.7178 H 0 0 0 0 0 0 2.6555 -6.9083 -4.2476 H 0 0 0 0 0 0 -0.1218 5.4909 3.1928 H 0 0 0 0 0 0 -1.5295 5.1155 2.1687 H 0 0 0 0 0 0 -0.5912 3.8206 2.9021 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 32 1 0 0 0 7 8 1 0 0 0 7 9 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 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 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 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 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC01142012 > -3.79373 > 7.9922e-05 > 1 > 23_S_20_24_47 $$$$ ZINC01142106 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 11.5896 -1.1007 0.1835 C 0 0 0 0 0 0 10.2032 -0.7657 0.7161 C 0 0 0 0 0 0 10.0144 -0.7488 1.9289 O 0 0 0 0 0 0 9.2713 -0.4855 -0.2109 N 0 0 0 0 0 0 7.9012 -0.1539 -0.0275 C 0 0 0 0 0 0 7.2529 0.5364 -1.0727 C 0 0 0 0 0 0 5.8916 0.8789 -0.9677 C 0 0 0 0 0 0 5.1485 0.5179 0.1748 C 0 0 0 0 0 0 5.7942 -0.1771 1.2234 C 0 0 0 0 0 0 7.1569 -0.5154 1.1202 C 0 0 0 0 0 0 3.7847 0.9078 0.2184 N 0 0 0 0 0 0 2.7707 0.3732 0.9209 C 0 0 0 0 0 0 2.8722 -0.6111 1.6484 O 0 0 0 0 0 0 1.4474 1.0504 0.6701 C 0 0 0 0 0 0 1.4014 2.4637 0.7513 C 0 0 0 0 0 0 0.2100 3.1702 0.5094 C 0 0 0 0 0 0 -0.9588 2.4683 0.1768 C 0 0 0 0 0 0 -0.9346 1.0651 0.1035 C 0 0 0 0 0 0 0.2481 0.3336 0.3640 C 0 0 0 0 0 0 0.1753 -1.0174 0.2650 N 0 0 0 0 0 0 0.9094 -1.7544 -0.7689 C 0 0 0 0 0 0 1.4176 -0.9707 -1.9761 C 0 0 0 0 0 0 0.5252 -0.2279 -2.7786 C 0 0 0 0 0 0 1.0022 0.4932 -3.8904 C 0 0 0 0 0 0 2.3727 0.4658 -4.2130 C 0 0 0 0 0 0 3.2652 -0.2863 -3.4252 C 0 0 0 0 0 0 2.7878 -1.0052 -2.3124 C 0 0 0 0 0 0 -0.5411 -2.0162 1.5095 S 0 0 0 0 0 0 -0.4287 -3.4095 1.0494 O 0 0 0 0 0 0 0.0524 -1.5826 2.7821 O 0 0 0 0 0 0 -2.2693 -1.5497 1.4933 C 0 0 0 0 0 0 -2.7595 -0.6321 2.4415 C 0 0 0 0 0 0 -4.1142 -0.2451 2.4058 C 0 0 0 0 0 0 -4.9849 -0.7763 1.4195 C 0 0 0 0 0 0 -4.4755 -1.6961 0.4788 C 0 0 0 0 0 0 -3.1219 -2.0858 0.5115 C 0 0 0 0 0 0 -6.3183 -0.4516 1.3085 O 0 0 0 0 0 0 -6.8751 0.4356 2.2678 C 0 0 0 0 0 0 12.2615 -1.3464 1.0067 H 0 0 0 0 0 0 11.5470 -1.9596 -0.4860 H 0 0 0 0 0 0 12.0096 -0.2509 -0.3543 H 0 0 0 0 0 0 9.6027 -0.4631 -1.1611 H 0 0 0 0 0 0 7.7962 0.8189 -1.9623 H 0 0 0 0 0 0 5.4203 1.4134 -1.7796 H 0 0 0 0 0 0 5.2640 -0.4598 2.1213 H 0 0 0 0 0 0 7.6092 -1.0600 1.9359 H 0 0 0 0 0 0 3.4983 1.6175 -0.4360 H 0 0 0 0 0 0 2.2897 3.0202 1.0147 H 0 0 0 0 0 0 0.1941 4.2488 0.5775 H 0 0 0 0 0 0 -1.8760 3.0039 -0.0208 H 0 0 0 0 0 0 -1.8438 0.5506 -0.1688 H 0 0 0 0 0 0 1.7381 -2.2738 -0.2840 H 0 0 0 0 0 0 0.2617 -2.5376 -1.1638 H 0 0 0 0 0 0 -0.5272 -0.2054 -2.5354 H 0 0 0 0 0 0 0.3149 1.0645 -4.4976 H 0 0 0 0 0 0 2.7369 1.0149 -5.0693 H 0 0 0 0 0 0 4.3157 -0.3172 -3.6755 H 0 0 0 0 0 0 3.4806 -1.5775 -1.7104 H 0 0 0 0 0 0 -2.0896 -0.2261 3.1861 H 0 0 0 0 0 0 -4.4584 0.4614 3.1455 H 0 0 0 0 0 0 -5.1333 -2.1069 -0.2734 H 0 0 0 0 0 0 -2.7310 -2.7904 -0.2081 H 0 0 0 0 0 0 -6.7897 0.0350 3.2789 H 0 0 0 0 0 0 -6.4009 1.4170 2.2257 H 0 0 0 0 0 0 -7.9356 0.5734 2.0572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 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 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 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 21 52 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC01142106 > 18.5174 > 7.84889e-05 > 1 $$$$ ZINC01143087 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -14.0791 4.7614 -2.6547 C 0 0 0 0 0 0 -13.8863 4.8360 -1.2506 O 0 0 0 0 0 0 -13.2632 5.9508 -0.7288 C 0 0 0 0 0 0 -12.7730 7.0175 -1.5214 C 0 0 0 0 0 0 -12.1451 8.1245 -0.9239 C 0 0 0 0 0 0 -11.9959 8.1879 0.4766 C 0 0 0 0 0 0 -12.4859 7.1291 1.2691 C 0 0 0 0 0 0 -13.1181 6.0071 0.6764 C 0 0 0 0 0 0 -13.6133 4.9405 1.3982 O 0 0 0 0 0 0 -13.4889 4.9579 2.8117 C 0 0 0 0 0 0 -11.3115 9.3793 1.1391 C 0 0 2 0 0 0 -11.2008 9.1505 2.2001 H 0 0 0 0 0 0 -12.1616 10.6734 1.0373 C 0 0 0 0 0 0 -11.8473 11.5361 -0.1944 C 0 0 0 0 0 0 -12.6966 12.2843 -0.6630 O 0 0 0 0 0 0 -10.6064 11.4783 -0.7014 N 0 0 0 0 0 0 -9.6270 10.5826 -0.2662 C 0 0 0 0 0 0 -9.9026 9.5893 0.6057 C 0 0 0 0 0 0 -8.8767 8.7255 1.0916 C 0 0 0 0 0 0 -7.9924 8.0496 1.4136 N 0 0 0 0 0 0 -8.0329 10.9183 -0.9599 S 0 0 0 0 0 0 -7.5753 9.3869 -1.8354 C 0 0 0 0 0 0 -6.0921 9.0466 -1.6971 C 0 0 0 0 0 0 -5.3513 9.2253 -2.6608 O 0 0 0 0 0 0 -5.7019 8.5461 -0.5099 N 0 0 0 0 0 0 -4.4068 8.1525 -0.0774 C 0 0 0 0 0 0 -3.2053 8.5396 -0.7196 C 0 0 0 0 0 0 -1.9613 8.1162 -0.2132 C 0 0 0 0 0 0 -1.8988 7.3064 0.9361 C 0 0 0 0 0 0 -3.0914 6.9346 1.5900 C 0 0 0 0 0 0 -4.3363 7.3567 1.0859 C 0 0 0 0 0 0 -0.6762 6.9097 1.4132 O 0 0 0 0 0 0 -0.4451 5.5629 1.5291 C 0 0 0 0 0 0 -0.5622 4.7036 0.4149 C 0 0 0 0 0 0 -0.3143 3.3240 0.5556 C 0 0 0 0 0 0 0.0572 2.7992 1.8089 C 0 0 0 0 0 0 0.1827 3.6552 2.9206 C 0 0 0 0 0 0 -0.0659 5.0347 2.7791 C 0 0 0 0 0 0 -14.6966 5.5844 -3.0170 H 0 0 0 0 0 0 -13.1278 4.7583 -3.1883 H 0 0 0 0 0 0 -14.5949 3.8322 -2.8966 H 0 0 0 0 0 0 -12.8693 7.0110 -2.5959 H 0 0 0 0 0 0 -11.7867 8.9241 -1.5554 H 0 0 0 0 0 0 -12.3687 7.1908 2.3396 H 0 0 0 0 0 0 -13.9280 4.0481 3.2209 H 0 0 0 0 0 0 -12.4429 4.9856 3.1198 H 0 0 0 0 0 0 -14.0199 5.8046 3.2484 H 0 0 0 0 0 0 -13.2285 10.4498 1.0816 H 0 0 0 0 0 0 -11.9502 11.3053 1.9002 H 0 0 0 0 0 0 -10.3767 12.1150 -1.4510 H 0 0 0 0 0 0 -7.8152 9.5111 -2.8920 H 0 0 0 0 0 0 -8.1689 8.5424 -1.4885 H 0 0 0 0 0 0 -6.4389 8.3815 0.1676 H 0 0 0 0 0 0 -3.2084 9.1678 -1.5973 H 0 0 0 0 0 0 -1.0494 8.4144 -0.7089 H 0 0 0 0 0 0 -3.0502 6.3220 2.4785 H 0 0 0 0 0 0 -5.2383 7.0585 1.6015 H 0 0 0 0 0 0 -0.8449 5.1045 -0.5477 H 0 0 0 0 0 0 -0.4080 2.6699 -0.2991 H 0 0 0 0 0 0 0.2484 1.7411 1.9166 H 0 0 0 0 0 0 0.4714 3.2550 3.8816 H 0 0 0 0 0 0 0.0327 5.6925 3.6301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 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 48 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 3 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 29 32 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC01143087 > 11_S_18_6_13_12 > 26.3984 > 0.000121071 > 1 > 11_S_18_6_13_12 $$$$ ZINC01143476 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 8.0431 -3.0713 -1.2746 C 0 0 0 0 0 0 6.7547 -2.2459 -1.4458 C 0 0 0 0 0 0 5.5713 -3.1759 -1.7786 C 0 0 0 0 0 0 6.4719 -1.3444 -0.2166 C 0 0 1 0 0 0 6.3359 -1.9928 0.6494 H 0 0 0 0 0 0 7.5816 -0.3600 0.0766 C 0 0 0 0 0 0 7.9211 0.6143 -0.7729 N 0 0 0 0 0 0 8.9305 1.3065 -0.1487 N 0 0 0 0 0 0 9.1089 0.7036 1.0295 C 0 0 0 0 0 0 8.2969 -0.3565 1.2211 N 0 0 0 0 0 0 8.1946 -1.2496 2.3651 C 0 0 0 0 0 0 10.2877 1.2193 2.2377 S 0 0 0 0 0 0 11.0509 2.6093 1.3292 C 0 0 0 0 0 0 12.1558 3.3381 2.0936 C 0 0 0 0 0 0 12.9387 4.0516 1.4716 O 0 0 0 0 0 0 12.1927 3.1391 3.4229 N 0 0 0 0 0 0 13.0780 3.6618 4.4042 C 0 0 0 0 0 0 13.9263 4.7740 4.1907 C 0 0 0 0 0 0 14.7649 5.2401 5.2224 C 0 0 0 0 0 0 14.7699 4.6102 6.4894 C 0 0 0 0 0 0 13.9142 3.5063 6.7003 C 0 0 0 0 0 0 13.0753 3.0396 5.6698 C 0 0 0 0 0 0 15.6470 5.0787 7.6021 C 0 0 0 0 0 0 15.6721 4.5520 8.7160 O 0 0 0 0 0 0 16.4077 6.1358 7.2653 O 0 0 0 0 0 0 17.2914 6.6872 8.2252 C 0 0 0 0 0 0 5.2230 -0.6044 -0.3756 N 0 0 0 0 0 0 4.6959 0.2228 0.5342 C 0 0 0 0 0 0 5.0772 0.2653 1.7027 O 0 0 0 0 0 0 3.5298 1.0375 0.0589 C 0 0 0 0 0 0 2.4606 1.3128 0.9389 C 0 0 0 0 0 0 1.3640 2.0860 0.5094 C 0 0 0 0 0 0 1.3351 2.5997 -0.8012 C 0 0 0 0 0 0 2.4063 2.3470 -1.6793 C 0 0 0 0 0 0 3.5027 1.5727 -1.2506 C 0 0 0 0 0 0 7.9809 -3.7346 -0.4113 H 0 0 0 0 0 0 8.2345 -3.6884 -2.1532 H 0 0 0 0 0 0 8.9162 -2.4312 -1.1412 H 0 0 0 0 0 0 6.9070 -1.5939 -2.3081 H 0 0 0 0 0 0 4.6682 -2.6186 -2.0279 H 0 0 0 0 0 0 5.7991 -3.8083 -2.6375 H 0 0 0 0 0 0 5.3348 -3.8321 -0.9401 H 0 0 0 0 0 0 8.2751 -2.2850 2.0346 H 0 0 0 0 0 0 8.9866 -1.0593 3.0881 H 0 0 0 0 0 0 7.2325 -1.1010 2.8569 H 0 0 0 0 0 0 11.4679 2.2379 0.3922 H 0 0 0 0 0 0 10.2824 3.3385 1.0703 H 0 0 0 0 0 0 11.5101 2.4698 3.7473 H 0 0 0 0 0 0 13.9491 5.2939 3.2448 H 0 0 0 0 0 0 15.4017 6.0899 5.0238 H 0 0 0 0 0 0 13.8984 3.0101 7.6609 H 0 0 0 0 0 0 12.4326 2.1930 5.8629 H 0 0 0 0 0 0 18.0229 5.9462 8.5504 H 0 0 0 0 0 0 17.8293 7.5311 7.7939 H 0 0 0 0 0 0 16.7434 7.0421 9.0990 H 0 0 0 0 0 0 4.8184 -0.5796 -1.2958 H 0 0 0 0 0 0 2.4834 0.9279 1.9491 H 0 0 0 0 0 0 0.5483 2.2894 1.1882 H 0 0 0 0 0 0 0.4965 3.1971 -1.1289 H 0 0 0 0 0 0 2.3914 2.7563 -2.6793 H 0 0 0 0 0 0 4.3287 1.4109 -1.9286 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 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 27 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 12 1 0 0 0 10 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 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 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 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC01143476 > 4_S_27_6_2_5 > -28.8785 > 7.42086e-05 > 1 > 4_S_27_6_2_5 $$$$ ZINC01143478 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.0942 0.5965 -8.9003 C 0 0 0 0 0 0 1.2096 1.1030 -7.4489 C 0 0 0 0 0 0 0.5758 2.5007 -7.3254 C 0 0 0 0 0 0 0.6184 0.1016 -6.4235 C 0 0 2 0 0 0 -0.4472 0.0004 -6.6312 H 0 0 0 0 0 0 0.7994 0.5342 -4.9859 C 0 0 0 0 0 0 2.0033 0.6638 -4.4205 N 0 0 0 0 0 0 1.7574 1.0355 -3.1210 N 0 0 0 0 0 0 0.4281 1.0871 -3.0039 C 0 0 0 0 0 0 -0.2256 0.7927 -4.1467 N 0 0 0 0 0 0 -1.6559 0.7404 -4.4081 C 0 0 0 0 0 0 -0.4197 1.5009 -1.5122 S 0 0 0 0 0 0 1.0209 1.8304 -0.4371 C 0 0 0 0 0 0 0.6672 2.2251 0.9966 C 0 0 0 0 0 0 1.5194 2.7744 1.6901 O 0 0 0 0 0 0 -0.5816 1.9371 1.4038 N 0 0 0 0 0 0 -1.2140 2.1673 2.6556 C 0 0 0 0 0 0 -0.5172 2.4769 3.8476 C 0 0 0 0 0 0 -1.2189 2.6763 5.0529 C 0 0 0 0 0 0 -2.6289 2.5650 5.0948 C 0 0 0 0 0 0 -3.3188 2.2462 3.9041 C 0 0 0 0 0 0 -2.6184 2.0465 2.6987 C 0 0 0 0 0 0 -3.4014 2.7713 6.3548 C 0 0 0 0 0 0 -4.6285 2.6794 6.4228 O 0 0 0 0 0 0 -2.6212 3.0676 7.4098 O 0 0 0 0 0 0 -3.2206 3.2906 8.6737 C 0 0 0 0 0 0 1.1966 -1.2296 -6.5856 N 0 0 0 0 0 0 0.8569 -2.3095 -5.8728 C 0 0 0 0 0 0 -0.1506 -2.3591 -5.1692 O 0 0 0 0 0 0 1.7410 -3.5060 -6.0633 C 0 0 0 0 0 0 3.1411 -3.3599 -6.2051 C 0 0 0 0 0 0 3.9608 -4.4939 -6.3708 C 0 0 0 0 0 0 3.3896 -5.7807 -6.3867 C 0 0 0 0 0 0 1.9992 -5.9349 -6.2274 C 0 0 0 0 0 0 1.1794 -4.8014 -6.0604 C 0 0 0 0 0 0 0.0540 0.4215 -9.1775 H 0 0 0 0 0 0 1.5044 1.3228 -9.6028 H 0 0 0 0 0 0 1.6393 -0.3347 -9.0551 H 0 0 0 0 0 0 2.2730 1.2154 -7.2284 H 0 0 0 0 0 0 0.7345 2.9281 -6.3345 H 0 0 0 0 0 0 1.0127 3.1955 -8.0434 H 0 0 0 0 0 0 -0.4991 2.4694 -7.5068 H 0 0 0 0 0 0 -1.8960 1.3534 -5.2766 H 0 0 0 0 0 0 -1.9523 -0.2914 -4.6010 H 0 0 0 0 0 0 -2.2274 1.1123 -3.5589 H 0 0 0 0 0 0 1.6534 0.9430 -0.3964 H 0 0 0 0 0 0 1.6193 2.6296 -0.8764 H 0 0 0 0 0 0 -1.1603 1.5448 0.6756 H 0 0 0 0 0 0 0.5589 2.5613 3.8674 H 0 0 0 0 0 0 -0.6553 2.9141 5.9434 H 0 0 0 0 0 0 -4.3960 2.1531 3.9117 H 0 0 0 0 0 0 -3.1752 1.8040 1.8053 H 0 0 0 0 0 0 -2.4538 3.5176 9.4140 H 0 0 0 0 0 0 -3.9142 4.1315 8.6316 H 0 0 0 0 0 0 -3.7656 2.4063 9.0066 H 0 0 0 0 0 0 2.0251 -1.3042 -7.1505 H 0 0 0 0 0 0 3.5989 -2.3815 -6.1685 H 0 0 0 0 0 0 5.0301 -4.3776 -6.4756 H 0 0 0 0 0 0 4.0190 -6.6504 -6.5094 H 0 0 0 0 0 0 1.5610 -6.9226 -6.2272 H 0 0 0 0 0 0 0.1131 -4.9245 -5.9291 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 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 27 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 12 1 0 0 0 10 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 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 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 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC01143478 > 4_R_27_6_2_5 > -28.8783 > 7.62454e-05 > 1 > 4_R_27_6_2_5 $$$$ ZINC01145016 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -3.0383 0.7949 -5.4895 C 0 0 0 0 0 0 -1.6854 1.5063 -5.3090 C 0 0 0 0 0 0 -1.3189 2.3008 -6.5703 C 0 0 0 0 0 0 -1.6639 2.4174 -4.0670 C 0 0 0 0 0 0 -1.9543 1.6665 -2.8546 N 0 0 0 0 0 0 -1.9912 2.2026 -1.6298 C 0 0 0 0 0 0 -1.8045 3.4028 -1.4241 O 0 0 0 0 0 0 -2.3663 1.2560 -0.5140 C 0 0 0 0 0 0 -1.9017 -0.0813 -0.5639 C 0 0 0 0 0 0 -2.2237 -0.9998 0.4517 C 0 0 0 0 0 0 -3.0063 -0.5888 1.5428 C 0 0 0 0 0 0 -3.4609 0.7392 1.6216 C 0 0 0 0 0 0 -3.1540 1.6735 0.6015 C 0 0 0 0 0 0 -3.5753 3.0313 0.6953 N 0 0 0 0 0 0 -4.6536 3.5623 1.2924 C 0 0 0 0 0 0 -5.4521 2.9404 1.9915 O 0 0 0 0 0 0 -4.7999 5.0464 1.1070 C 0 0 0 0 0 0 -4.4095 5.6767 -0.0979 C 0 0 0 0 0 0 -4.5636 7.0672 -0.2569 C 0 0 0 0 0 0 -5.1181 7.8519 0.7791 C 0 0 0 0 0 0 -5.5150 7.2207 1.9776 C 0 0 0 0 0 0 -5.3658 5.8294 2.1360 C 0 0 0 0 0 0 -5.2482 9.1902 0.6390 N 0 0 0 0 0 0 -4.1103 9.9892 0.1776 C 0 0 0 0 0 0 -2.7565 9.5959 0.7659 C 0 0 0 0 0 0 -2.6066 9.6029 2.1703 C 0 0 0 0 0 0 -1.3813 9.2428 2.7624 C 0 0 0 0 0 0 -0.2922 8.8745 1.9514 C 0 0 0 0 0 0 -0.4320 8.8672 0.5505 C 0 0 0 0 0 0 -1.6563 9.2260 -0.0476 C 0 0 0 0 0 0 -1.7696 9.1883 -1.7721 Cl 0 0 0 0 0 0 -6.7109 10.0759 0.9484 S 0 0 0 0 0 0 -6.7498 10.3004 2.3987 O 0 0 0 0 0 0 -6.7207 11.1981 0.0008 O 0 0 0 0 0 0 -8.0420 8.9248 0.4812 C 0 0 0 0 0 0 -3.2750 0.1437 -4.6482 H 0 0 0 0 0 0 -3.8524 1.5137 -5.5909 H 0 0 0 0 0 0 -3.0368 0.1716 -6.3845 H 0 0 0 0 0 0 -0.9202 0.7390 -5.1783 H 0 0 0 0 0 0 -0.3396 2.7704 -6.4705 H 0 0 0 0 0 0 -1.2818 1.6547 -7.4480 H 0 0 0 0 0 0 -2.0454 3.0896 -6.7697 H 0 0 0 0 0 0 -2.3933 3.2230 -4.1734 H 0 0 0 0 0 0 -0.6861 2.8925 -3.9639 H 0 0 0 0 0 0 -2.1818 0.6895 -2.9453 H 0 0 0 0 0 0 -1.2786 -0.4160 -1.3804 H 0 0 0 0 0 0 -1.8626 -2.0172 0.3998 H 0 0 0 0 0 0 -3.2499 -1.2875 2.3301 H 0 0 0 0 0 0 -4.0376 1.0272 2.4884 H 0 0 0 0 0 0 -3.0302 3.6812 0.1408 H 0 0 0 0 0 0 -3.9910 5.1049 -0.9141 H 0 0 0 0 0 0 -4.2527 7.5260 -1.1842 H 0 0 0 0 0 0 -5.9267 7.8029 2.7901 H 0 0 0 0 0 0 -5.6770 5.3600 3.0590 H 0 0 0 0 0 0 -4.1102 9.9847 -0.9108 H 0 0 0 0 0 0 -4.2664 11.0318 0.4580 H 0 0 0 0 0 0 -3.4440 9.8788 2.7965 H 0 0 0 0 0 0 -1.2798 9.2473 3.8384 H 0 0 0 0 0 0 0.6490 8.5958 2.4026 H 0 0 0 0 0 0 0.4034 8.5817 -0.0716 H 0 0 0 0 0 0 -8.0217 8.0573 1.1358 H 0 0 0 0 0 0 -8.9914 9.4437 0.5926 H 0 0 0 0 0 0 -7.9024 8.6256 -0.5547 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 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 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 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 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 52 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC01145016 > -29.8771 > 0.000131223 > 1 $$$$ ZINC01145195 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 8.7107 1.2574 -0.5801 C 0 0 0 0 0 0 8.7765 2.3880 0.4551 C 0 0 0 0 0 0 8.7638 3.7067 -0.1678 N 0 0 0 0 0 0 9.7872 4.4568 -0.6355 C 0 0 0 0 0 0 9.4066 5.6481 -1.1077 N 0 0 0 0 0 0 8.0412 5.6797 -0.9668 N 0 0 0 0 0 0 7.7102 4.5165 -0.4020 C 0 0 0 0 0 0 6.0579 4.0506 0.0079 S 0 0 0 0 0 0 5.1562 5.3859 -0.8566 C 0 0 0 0 0 0 3.6344 5.2911 -0.7540 C 0 0 0 0 0 0 2.9489 5.9163 -1.5594 O 0 0 0 0 0 0 3.1667 4.5122 0.2366 N 0 0 0 0 0 0 1.8406 4.2085 0.6288 C 0 0 0 0 0 0 1.7052 3.2670 1.6812 C 0 0 0 0 0 0 0.4136 2.9220 2.1269 C 0 0 0 0 0 0 -0.6998 3.5182 1.5201 C 0 0 0 0 0 0 -0.4763 4.4401 0.4884 C 0 0 0 0 0 0 0.7541 4.7719 0.0619 N 0 0 0 0 0 0 2.9142 2.6189 2.3398 C 0 0 0 0 0 0 11.2407 4.0376 -0.5940 C 0 0 1 0 0 0 11.3090 3.0204 -0.2104 H 0 0 0 0 0 0 11.9308 4.0585 -1.9843 C 0 0 0 0 0 0 13.4357 3.7335 -1.9026 C 0 0 0 0 0 0 11.2458 3.1204 -2.9944 C 0 0 0 0 0 0 11.9503 4.8953 0.3526 N 0 0 0 0 0 0 11.6053 5.1169 1.6262 C 0 0 0 0 0 0 10.7818 4.4320 2.2302 O 0 0 0 0 0 0 12.3716 6.2082 2.3124 C 0 0 0 0 0 0 12.7236 7.3923 1.6235 C 0 0 0 0 0 0 13.4350 8.4128 2.2842 C 0 0 0 0 0 0 13.7905 8.2628 3.6380 C 0 0 0 0 0 0 13.4255 7.0957 4.3389 C 0 0 0 0 0 0 12.7144 6.0744 3.6752 C 0 0 0 0 0 0 13.7949 6.9377 5.7992 C 0 0 0 0 0 0 7.8082 1.3313 -1.1881 H 0 0 0 0 0 0 9.5691 1.2768 -1.2503 H 0 0 0 0 0 0 8.6983 0.2841 -0.0888 H 0 0 0 0 0 0 9.6648 2.2903 1.0784 H 0 0 0 0 0 0 7.9355 2.3128 1.1444 H 0 0 0 0 0 0 5.4321 5.3781 -1.9119 H 0 0 0 0 0 0 5.4621 6.3522 -0.4541 H 0 0 0 0 0 0 3.8898 4.0575 0.7683 H 0 0 0 0 0 0 0.2738 2.2081 2.9255 H 0 0 0 0 0 0 -1.7043 3.2785 1.8349 H 0 0 0 0 0 0 -1.3050 4.9243 -0.0067 H 0 0 0 0 0 0 3.5484 3.3743 2.8054 H 0 0 0 0 0 0 2.6140 1.9139 3.1156 H 0 0 0 0 0 0 3.5044 2.0709 1.6042 H 0 0 0 0 0 0 11.8415 5.0711 -2.3826 H 0 0 0 0 0 0 13.6052 2.7482 -1.4667 H 0 0 0 0 0 0 13.8914 3.7376 -2.8934 H 0 0 0 0 0 0 13.9824 4.4603 -1.3018 H 0 0 0 0 0 0 10.1908 3.3660 -3.1231 H 0 0 0 0 0 0 11.7111 3.1973 -3.9777 H 0 0 0 0 0 0 11.3124 2.0787 -2.6807 H 0 0 0 0 0 0 12.6621 5.4963 -0.0259 H 0 0 0 0 0 0 12.4363 7.5357 0.5916 H 0 0 0 0 0 0 13.7007 9.3166 1.7550 H 0 0 0 0 0 0 14.3342 9.0516 4.1379 H 0 0 0 0 0 0 12.4274 5.1791 4.2095 H 0 0 0 0 0 0 13.0549 6.3326 6.3238 H 0 0 0 0 0 0 14.7657 6.4506 5.8913 H 0 0 0 0 0 0 13.8474 7.9073 6.2952 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 38 1 0 0 0 2 39 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 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 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 19 1 0 0 0 15 16 1 0 0 0 15 43 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 19 46 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 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 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 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 M END > ZINC01145195 > 20_R_25_4_22_21 > -63.2959 > 8.98771e-05 > 1 > 20_R_25_4_22_21 $$$$ ZINC01148163 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -3.1612 -1.2173 11.7290 C 0 0 0 0 0 0 -4.6063 -0.7941 11.9277 C 0 0 0 0 0 0 -5.4878 -1.6687 12.5987 C 0 0 0 0 0 0 -6.8362 -1.3149 12.7912 C 0 0 0 0 0 0 -7.3141 -0.0826 12.3109 C 0 0 0 0 0 0 -6.4412 0.7960 11.6427 C 0 0 0 0 0 0 -5.0853 0.4533 11.4511 C 0 0 0 0 0 0 -4.1812 1.4354 10.7239 C 0 0 0 0 0 0 -4.1736 1.0541 8.9503 S 0 0 0 0 0 0 -3.0427 2.3565 8.3576 C 0 0 0 0 0 0 -2.7857 2.3444 6.8485 C 0 0 0 0 0 0 -1.9094 3.0730 6.3897 O 0 0 0 0 0 0 -3.5470 1.5119 6.1178 N 0 0 0 0 0 0 -3.5473 1.2729 4.7181 C 0 0 0 0 0 0 -3.0143 2.1815 3.7695 C 0 0 0 0 0 0 -3.0615 1.8803 2.3938 C 0 0 0 0 0 0 -3.6475 0.6765 1.9623 C 0 0 0 0 0 0 -4.1921 -0.2276 2.8931 C 0 0 0 0 0 0 -4.1455 0.0748 4.2684 C 0 0 0 0 0 0 -3.6607 0.2795 0.2152 S 0 0 0 0 0 0 -3.7758 1.5196 -0.5648 O 0 0 0 0 0 0 -4.5393 -0.8734 -0.0310 O 0 0 0 0 0 0 -2.0597 -0.2722 -0.0673 N 0 0 0 0 0 0 -1.3260 -1.0812 0.7125 C 0 0 0 0 0 0 -1.8623 -2.2636 1.2636 C 0 0 0 0 0 0 -1.0852 -3.0894 2.0980 C 0 0 0 0 0 0 0.2538 -2.7166 2.3676 C 0 0 0 0 0 0 0.7954 -1.5419 1.8101 C 0 0 0 0 0 0 0.0086 -0.7113 0.9761 C 0 0 0 0 0 0 0.4582 0.4613 0.4021 O 0 0 0 0 0 0 1.7850 0.8808 0.6854 C 0 0 0 0 0 0 -1.6936 -4.2176 2.6029 O 0 0 0 0 0 0 -0.9247 -5.0863 3.4218 C 0 0 0 0 0 0 -2.4950 -0.5919 12.3233 H 0 0 0 0 0 0 -3.0058 -2.2531 12.0317 H 0 0 0 0 0 0 -2.8760 -1.1351 10.6800 H 0 0 0 0 0 0 -5.1358 -2.6210 12.9683 H 0 0 0 0 0 0 -7.5046 -1.9914 13.3037 H 0 0 0 0 0 0 -8.3504 0.1879 12.4528 H 0 0 0 0 0 0 -6.8201 1.7375 11.2723 H 0 0 0 0 0 0 -3.1672 1.4024 11.1220 H 0 0 0 0 0 0 -4.5432 2.4532 10.8742 H 0 0 0 0 0 0 -2.0854 2.2553 8.8697 H 0 0 0 0 0 0 -3.4477 3.3320 8.6274 H 0 0 0 0 0 0 -4.1644 0.9384 6.6776 H 0 0 0 0 0 0 -2.5690 3.1175 4.0724 H 0 0 0 0 0 0 -2.6503 2.5645 1.6660 H 0 0 0 0 0 0 -4.6358 -1.1498 2.5463 H 0 0 0 0 0 0 -4.5648 -0.6287 4.9734 H 0 0 0 0 0 0 -1.4936 0.4451 -0.4951 H 0 0 0 0 0 0 -2.8808 -2.5510 1.0459 H 0 0 0 0 0 0 0.8897 -3.3166 3.0002 H 0 0 0 0 0 0 1.8203 -1.2987 2.0424 H 0 0 0 0 0 0 1.9812 1.8231 0.1739 H 0 0 0 0 0 0 1.9306 1.0496 1.7533 H 0 0 0 0 0 0 2.5173 0.1547 0.3299 H 0 0 0 0 0 0 -0.0628 -5.4829 2.8834 H 0 0 0 0 0 0 -0.5859 -4.5832 4.3284 H 0 0 0 0 0 0 -1.5408 -5.9325 3.7256 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 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 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 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 20 1 0 0 0 18 19 1 0 0 0 18 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 24 1 0 0 0 23 50 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 32 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 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC01148163 > -13.5086 > 5.6756e-05 > 1 $$$$ ZINC01159095 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 -6.5935 8.9300 2.2015 C 0 0 0 0 0 0 -5.1966 9.0803 1.6356 C 0 0 0 0 0 0 -4.1564 9.5902 2.4424 C 0 0 0 0 0 0 -2.8568 9.7272 1.9146 C 0 0 0 0 0 0 -2.6040 9.3579 0.5796 C 0 0 0 0 0 0 -3.6382 8.8538 -0.2326 C 0 0 0 0 0 0 -4.9360 8.7139 0.2976 C 0 0 0 0 0 0 -0.9416 9.5040 -0.0752 S 0 0 0 0 0 0 -0.2435 10.5979 0.6182 O 0 0 0 0 0 0 -0.9739 9.4386 -1.5439 O 0 0 0 0 0 0 -0.1670 8.0358 0.4517 N 0 0 0 0 0 0 1.2708 8.1063 0.7034 C 0 0 0 0 0 0 2.0771 8.2033 -0.6057 C 0 0 1 0 0 0 1.5821 8.8592 -1.3230 H 0 0 0 0 0 0 3.5067 8.7119 -0.3752 C 0 0 0 0 0 0 4.0794 8.9640 -1.6511 O 0 0 0 0 0 0 5.3310 9.5390 -1.7113 C 0 0 0 0 0 0 6.1479 9.7655 -0.5747 C 0 0 0 0 0 0 7.4154 10.3628 -0.7118 C 0 0 0 0 0 0 7.8831 10.7414 -1.9827 C 0 0 0 0 0 0 7.0822 10.5189 -3.1173 C 0 0 0 0 0 0 5.8125 9.9181 -2.9870 C 0 0 0 0 0 0 4.9677 9.6893 -4.2295 C 0 0 0 0 0 0 3.8403 10.6910 -4.3758 C 0 0 0 0 0 0 3.4030 11.1777 -5.5472 C 0 0 0 0 0 0 2.1978 6.8989 -1.1359 O 0 0 0 0 0 0 -0.7708 6.8308 0.4719 C 0 0 0 0 0 0 -0.8029 6.0693 1.6591 C 0 0 0 0 0 0 -1.4501 4.8194 1.6865 C 0 0 0 0 0 0 -2.0809 4.3148 0.5300 C 0 0 0 0 0 0 -2.0253 5.0665 -0.6672 C 0 0 0 0 0 0 -1.3736 6.3135 -0.6930 C 0 0 0 0 0 0 -2.7040 3.0414 0.6216 N 0 0 0 0 0 0 -3.6997 2.5396 -0.1285 C 0 0 0 0 0 0 -4.2711 3.1459 -1.0306 O 0 0 0 0 0 0 -4.1416 1.1235 0.2140 C 0 0 0 0 0 0 -7.1854 9.8194 1.9839 H 0 0 0 0 0 0 -7.0977 8.0669 1.7655 H 0 0 0 0 0 0 -6.5661 8.7913 3.2826 H 0 0 0 0 0 0 -4.3491 9.8762 3.4665 H 0 0 0 0 0 0 -2.0504 10.1113 2.5221 H 0 0 0 0 0 0 -3.4270 8.5695 -1.2534 H 0 0 0 0 0 0 -5.7265 8.3218 -0.3266 H 0 0 0 0 0 0 1.4634 8.9840 1.3201 H 0 0 0 0 0 0 1.6199 7.2598 1.2957 H 0 0 0 0 0 0 3.4736 9.6426 0.1940 H 0 0 0 0 0 0 4.0933 7.9860 0.1909 H 0 0 0 0 0 0 5.8271 9.4887 0.4173 H 0 0 0 0 0 0 8.0295 10.5317 0.1607 H 0 0 0 0 0 0 8.8546 11.2023 -2.0883 H 0 0 0 0 0 0 7.4451 10.8142 -4.0911 H 0 0 0 0 0 0 5.5938 9.6979 -5.1224 H 0 0 0 0 0 0 4.5335 8.6906 -4.1722 H 0 0 0 0 0 0 3.3580 11.0023 -3.4594 H 0 0 0 0 0 0 3.8521 10.8813 -6.4839 H 0 0 0 0 0 0 2.5849 11.8826 -5.5833 H 0 0 0 0 0 0 2.7005 6.9776 -1.9347 H 0 0 0 0 0 0 -0.3416 6.4484 2.5587 H 0 0 0 0 0 0 -1.4666 4.2599 2.6098 H 0 0 0 0 0 0 -2.4674 4.6999 -1.5817 H 0 0 0 0 0 0 -1.3319 6.8679 -1.6195 H 0 0 0 0 0 0 -2.3944 2.4566 1.3803 H 0 0 0 0 0 0 -4.9231 0.7949 -0.4719 H 0 0 0 0 0 0 -3.3052 0.4296 0.1315 H 0 0 0 0 0 0 -4.5401 1.0809 1.2275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 27 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 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 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC01159095 > 13_S_26_15_12_14 > -4.37505 > 8.57279e-05 > 1 > 13_S_26_15_12_14 $$$$ ZINC01159097 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 -5.0758 2.0715 2.7469 C 0 0 0 0 0 0 -3.9874 2.6116 1.8422 C 0 0 0 0 0 0 -3.3374 3.8222 2.1655 C 0 0 0 0 0 0 -2.3236 4.3248 1.3257 C 0 0 0 0 0 0 -1.9662 3.6147 0.1639 C 0 0 0 0 0 0 -2.6128 2.4084 -0.1677 C 0 0 0 0 0 0 -3.6261 1.9071 0.6736 C 0 0 0 0 0 0 -0.6499 4.2408 -0.8784 S 0 0 0 0 0 0 -0.6465 5.7111 -0.8286 O 0 0 0 0 0 0 -0.6409 3.5272 -2.1634 O 0 0 0 0 0 0 0.7964 3.7305 -0.0535 N 0 0 0 0 0 0 1.9171 4.6709 -0.0060 C 0 0 0 0 0 0 2.4262 5.0560 -1.4153 C 0 0 2 0 0 0 2.1186 4.3080 -2.1488 H 0 0 0 0 0 0 3.9581 5.2085 -1.4713 C 0 0 0 0 0 0 4.3695 5.1256 -2.8283 O 0 0 0 0 0 0 5.6449 5.5370 -3.1452 C 0 0 0 0 0 0 6.6974 5.6080 -2.1993 C 0 0 0 0 0 0 7.9815 6.0338 -2.5898 C 0 0 0 0 0 0 8.2292 6.3909 -3.9275 C 0 0 0 0 0 0 7.1918 6.3184 -4.8752 C 0 0 0 0 0 0 5.9038 5.8904 -4.4903 C 0 0 0 0 0 0 4.7957 5.8242 -5.5287 C 0 0 0 0 0 0 3.7608 6.9203 -5.3698 C 0 0 0 0 0 0 3.2269 7.6172 -6.3847 C 0 0 0 0 0 0 1.8685 6.3160 -1.7339 O 0 0 0 0 0 0 0.9344 2.5190 0.5219 C 0 0 0 0 0 0 1.2530 2.4081 1.8918 C 0 0 0 0 0 0 1.3878 1.1425 2.4931 C 0 0 0 0 0 0 1.2037 -0.0357 1.7304 C 0 0 0 0 0 0 0.9069 0.0795 0.3562 C 0 0 0 0 0 0 0.7705 1.3458 -0.2428 C 0 0 0 0 0 0 1.3390 -1.3475 2.2614 N 0 0 0 0 0 0 1.2737 -1.7557 3.5404 C 0 0 0 0 0 0 1.0573 -1.0230 4.5014 O 0 0 0 0 0 0 1.4677 -3.2480 3.7714 C 0 0 0 0 0 0 -6.0466 2.4653 2.4450 H 0 0 0 0 0 0 -5.1171 0.9828 2.7012 H 0 0 0 0 0 0 -4.8971 2.3559 3.7844 H 0 0 0 0 0 0 -3.6112 4.3680 3.0573 H 0 0 0 0 0 0 -1.8151 5.2477 1.5643 H 0 0 0 0 0 0 -2.3244 1.8744 -1.0614 H 0 0 0 0 0 0 -4.1216 0.9811 0.4189 H 0 0 0 0 0 0 1.6359 5.5523 0.5729 H 0 0 0 0 0 0 2.7370 4.2169 0.5517 H 0 0 0 0 0 0 4.2715 6.1433 -1.0021 H 0 0 0 0 0 0 4.4344 4.3876 -0.9339 H 0 0 0 0 0 0 6.5427 5.3341 -1.1676 H 0 0 0 0 0 0 8.7773 6.0861 -1.8615 H 0 0 0 0 0 0 9.2134 6.7204 -4.2276 H 0 0 0 0 0 0 7.3866 6.5970 -5.9005 H 0 0 0 0 0 0 5.2148 5.8465 -6.5351 H 0 0 0 0 0 0 4.2905 4.8629 -5.4280 H 0 0 0 0 0 0 3.4327 7.1207 -4.3579 H 0 0 0 0 0 0 2.4839 8.3793 -6.1999 H 0 0 0 0 0 0 3.5211 7.4385 -7.4083 H 0 0 0 0 0 0 0.9231 6.2553 -1.6139 H 0 0 0 0 0 0 1.3838 3.2937 2.4963 H 0 0 0 0 0 0 1.6371 1.1016 3.5428 H 0 0 0 0 0 0 0.7739 -0.8015 -0.2543 H 0 0 0 0 0 0 0.5434 1.4104 -1.2975 H 0 0 0 0 0 0 1.4530 -2.0823 1.5822 H 0 0 0 0 0 0 2.4363 -3.5732 3.3920 H 0 0 0 0 0 0 1.4287 -3.4742 4.8375 H 0 0 0 0 0 0 0.6824 -3.8182 3.2754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 27 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 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 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC01159097 > 13_R_26_15_12_14 > -3.52105 > 6.37612e-05 > 1 > 13_R_26_15_12_14 $$$$ ZINC01174530 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -6.7155 -4.6546 -6.0661 C 0 0 0 0 0 0 -7.7918 -4.2795 -5.2139 O 0 0 0 0 0 0 -7.4823 -3.7837 -3.9660 C 0 0 0 0 0 0 -8.5188 -3.4111 -3.1051 C 0 0 0 0 0 0 -8.1477 -2.9176 -1.8480 C 0 0 0 0 0 0 -6.8574 -2.8013 -1.5087 N 0 0 0 0 0 0 -5.9517 -3.1818 -2.3957 C 0 0 0 0 0 0 -6.1919 -3.6667 -3.6097 N 0 0 0 0 0 0 -4.6735 -3.0326 -1.9816 O 0 0 0 0 0 0 -3.6277 -3.4185 -2.8664 C 0 0 0 0 0 0 -9.1010 -2.5333 -0.9821 N 0 0 0 0 0 0 -9.0036 -2.0523 0.6733 S 0 0 0 0 0 0 -8.7134 -3.2748 1.4384 O 0 0 0 0 0 0 -10.2442 -1.2971 0.9057 O 0 0 0 0 0 0 -7.6123 -0.9238 0.7514 C 0 0 0 0 0 0 -7.7494 0.3797 0.2409 C 0 0 0 0 0 0 -6.6546 1.2662 0.2810 C 0 0 0 0 0 0 -5.4188 0.8527 0.8408 C 0 0 0 0 0 0 -5.2967 -0.4614 1.3459 C 0 0 0 0 0 0 -6.3911 -1.3474 1.3075 C 0 0 0 0 0 0 -4.2598 1.6750 0.8977 N 0 0 0 0 0 0 -4.1466 3.0079 0.7640 C 0 0 0 0 0 0 -5.0929 3.7707 0.5790 O 0 0 0 0 0 0 -2.7597 3.4241 0.8835 C 0 0 0 0 0 0 -2.4277 4.7286 0.8073 C 0 0 0 0 0 0 -1.0548 5.2713 0.8852 C 0 0 0 0 0 0 0.0294 4.4676 0.4605 C 0 0 0 0 0 0 1.3526 4.9381 0.5263 C 0 0 0 0 0 0 1.6160 6.2218 1.0309 C 0 0 0 0 0 0 0.5564 7.0338 1.4790 C 0 0 0 0 0 0 -0.7849 6.5646 1.4174 C 0 0 0 0 0 0 -1.8155 7.4080 1.9036 C 0 0 0 0 0 0 -1.5218 8.6848 2.4196 C 0 0 0 0 0 0 -0.1927 9.1408 2.4628 C 0 0 0 0 0 0 0.8446 8.3147 1.9948 C 0 0 0 0 0 0 -6.0708 -3.8034 -6.2896 H 0 0 0 0 0 0 -6.1142 -5.4484 -5.6203 H 0 0 0 0 0 0 -7.1124 -5.0281 -7.0096 H 0 0 0 0 0 0 -9.5469 -3.5142 -3.4162 H 0 0 0 0 0 0 -2.6651 -3.2420 -2.3875 H 0 0 0 0 0 0 -3.6870 -4.4796 -3.1132 H 0 0 0 0 0 0 -3.6523 -2.8365 -3.7889 H 0 0 0 0 0 0 -10.0484 -2.6406 -1.2941 H 0 0 0 0 0 0 -8.6932 0.6897 -0.1829 H 0 0 0 0 0 0 -6.7883 2.2541 -0.1335 H 0 0 0 0 0 0 -4.3641 -0.8069 1.7670 H 0 0 0 0 0 0 -6.2991 -2.3566 1.6818 H 0 0 0 0 0 0 -3.4017 1.1949 1.1105 H 0 0 0 0 0 0 -1.9873 2.6871 1.0405 H 0 0 0 0 0 0 -3.2185 5.4466 0.6419 H 0 0 0 0 0 0 -0.1438 3.4838 0.0521 H 0 0 0 0 0 0 2.1664 4.3151 0.1849 H 0 0 0 0 0 0 2.6349 6.5777 1.0773 H 0 0 0 0 0 0 -2.8482 7.0971 1.9002 H 0 0 0 0 0 0 -2.3204 9.3143 2.7847 H 0 0 0 0 0 0 0.0316 10.1206 2.8588 H 0 0 0 0 0 0 1.8642 8.6689 2.0373 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 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 40 1 0 0 0 10 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 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 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 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 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 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 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01174530 > -122.528 > 9.20303e-05 > 1 $$$$ ZINC01191980 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 3.6313 -11.5822 -3.7952 C 0 0 0 0 0 0 2.2843 -11.0448 -3.2894 C 0 0 0 0 0 0 2.0038 -11.4824 -1.8442 C 0 0 0 0 0 0 2.1950 -9.5326 -3.4408 C 0 0 0 0 0 0 1.2188 -8.9622 -4.2841 C 0 0 0 0 0 0 1.1265 -7.5642 -4.4272 C 0 0 0 0 0 0 2.0096 -6.7149 -3.7200 C 0 0 0 0 0 0 2.9916 -7.2875 -2.8858 C 0 0 0 0 0 0 3.0821 -8.6852 -2.7434 C 0 0 0 0 0 0 1.9952 -5.2999 -3.8257 N 0 0 0 0 0 0 0.9995 -4.4795 -4.1997 C 0 0 0 0 0 0 -0.1090 -4.8493 -4.5804 O 0 0 0 0 0 0 1.3048 -2.9807 -4.1480 C 0 0 0 0 0 0 1.4425 -2.4363 -2.7967 N 0 0 0 0 0 0 0.4287 -1.7091 -2.2890 C 0 0 0 0 0 0 0.0938 -0.4615 -2.8554 C 0 0 0 0 0 0 -0.9543 0.3085 -2.3151 C 0 0 0 0 0 0 -1.6908 -0.1648 -1.2011 C 0 0 0 0 0 0 -1.3594 -1.4184 -0.6515 C 0 0 0 0 0 0 -0.3104 -2.1874 -1.1887 C 0 0 0 0 0 0 -2.7271 0.5208 -0.6075 O 0 0 0 0 0 0 -3.0500 1.8108 -1.1052 C 0 0 0 0 0 0 2.8665 -2.8644 -1.8965 S 0 0 0 0 0 0 3.8567 -3.2993 -2.8948 O 0 0 0 0 0 0 2.4184 -3.7837 -0.8424 O 0 0 0 0 0 0 3.3817 -1.3081 -1.1726 C 0 0 0 0 0 0 2.8367 -0.8936 0.0565 C 0 0 0 0 0 0 3.2212 0.3437 0.6101 C 0 0 0 0 0 0 4.1505 1.1723 -0.0675 C 0 0 0 0 0 0 4.7024 0.7346 -1.2922 C 0 0 0 0 0 0 4.3137 -0.4998 -1.8498 C 0 0 0 0 0 0 4.5983 2.4205 0.4433 N 0 0 0 0 0 0 3.9778 3.2479 1.3016 C 0 0 0 0 0 0 2.8626 3.0539 1.7765 O 0 0 0 0 0 0 4.7333 4.5183 1.6663 C 0 0 0 0 0 0 4.4661 -11.1935 -3.2119 H 0 0 0 0 0 0 3.6666 -12.6703 -3.7386 H 0 0 0 0 0 0 3.7953 -11.3014 -4.8361 H 0 0 0 0 0 0 1.5071 -11.4869 -3.9148 H 0 0 0 0 0 0 1.0251 -11.1309 -1.5154 H 0 0 0 0 0 0 2.0105 -12.5687 -1.7536 H 0 0 0 0 0 0 2.7467 -11.0879 -1.1509 H 0 0 0 0 0 0 0.5315 -9.5921 -4.8294 H 0 0 0 0 0 0 0.3730 -7.1649 -5.0893 H 0 0 0 0 0 0 3.6774 -6.6568 -2.3383 H 0 0 0 0 0 0 3.8357 -9.1036 -2.0929 H 0 0 0 0 0 0 2.8205 -4.8248 -3.4786 H 0 0 0 0 0 0 0.5078 -2.4665 -4.6869 H 0 0 0 0 0 0 2.2107 -2.7840 -4.7214 H 0 0 0 0 0 0 0.6479 -0.0808 -3.7005 H 0 0 0 0 0 0 -1.1734 1.2602 -2.7732 H 0 0 0 0 0 0 -1.9185 -1.7944 0.1927 H 0 0 0 0 0 0 -0.0817 -3.1495 -0.7521 H 0 0 0 0 0 0 -3.8678 2.2281 -0.5178 H 0 0 0 0 0 0 -2.2033 2.4936 -1.0227 H 0 0 0 0 0 0 -3.3800 1.7658 -2.1438 H 0 0 0 0 0 0 2.1217 -1.5241 0.5655 H 0 0 0 0 0 0 2.7940 0.6357 1.5585 H 0 0 0 0 0 0 5.4196 1.3453 -1.8213 H 0 0 0 0 0 0 4.7246 -0.8324 -2.7919 H 0 0 0 0 0 0 5.4731 2.7581 0.0757 H 0 0 0 0 0 0 4.8900 5.1384 0.7839 H 0 0 0 0 0 0 4.1654 5.1005 2.3929 H 0 0 0 0 0 0 5.7003 4.2776 2.1078 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 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 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 23 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 22 56 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 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 M END > ZINC01191980 > -32.2816 > 7.83209e-05 > 1 $$$$ ZINC01208391 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.2258 1.6836 2.5977 C 0 0 0 0 0 0 2.9275 0.8599 3.5172 O 0 0 0 0 0 0 2.8456 -0.5096 3.3678 C 0 0 0 0 0 0 1.9473 -1.1415 2.4775 C 0 0 0 0 0 0 1.9254 -2.5445 2.3527 C 0 0 0 0 0 0 2.7926 -3.3234 3.1436 C 0 0 0 0 0 0 3.6915 -2.7172 4.0547 C 0 0 0 0 0 0 3.7026 -1.3011 4.1656 C 0 0 0 0 0 0 4.5596 -0.6381 5.0138 O 0 0 0 0 0 0 4.5292 -1.0441 6.3746 C 0 0 0 0 0 0 4.5808 -3.4414 4.8234 O 0 0 0 0 0 0 4.5416 -4.8598 4.7612 C 0 0 0 0 0 0 1.0276 -3.2067 1.4055 C 0 0 0 0 0 0 0.3777 -4.3417 1.6975 N 0 0 0 0 0 0 -0.3615 -4.6818 0.5733 N 0 0 0 0 0 0 -0.1073 -3.7378 -0.3354 C 0 0 0 0 0 0 0.7412 -2.8168 0.1470 N 0 0 0 0 0 0 1.2555 -1.6962 -0.5426 C 0 0 0 0 0 0 0.4016 -0.6286 -0.8958 C 0 0 0 0 0 0 0.9224 0.5025 -1.5534 C 0 0 0 0 0 0 2.2959 0.5707 -1.8580 C 0 0 0 0 0 0 3.1493 -0.4935 -1.5075 C 0 0 0 0 0 0 2.6311 -1.6269 -0.8517 C 0 0 0 0 0 0 -0.7659 -3.6972 -1.9732 S 0 0 0 0 0 0 -1.9189 -5.1103 -1.8541 C 0 0 0 0 0 0 -2.7272 -5.3844 -3.1223 C 0 0 0 0 0 0 -3.6641 -6.1788 -3.0843 O 0 0 0 0 0 0 -2.3590 -4.7335 -4.2364 N 0 0 0 0 0 0 -2.9685 -4.8692 -5.4407 N 0 0 0 0 0 0 -2.5101 -4.1731 -6.4195 C 0 0 0 0 0 0 -3.0931 -4.2391 -7.7695 C 0 0 0 0 0 0 -4.1920 -5.0696 -8.0708 C 0 0 0 0 0 0 -4.6953 -5.0807 -9.3809 C 0 0 0 0 0 0 -4.1770 -4.3316 -10.3723 N 0 0 0 0 0 0 -3.1286 -3.5389 -10.0866 C 0 0 0 0 0 0 -2.5522 -3.4562 -8.8080 C 0 0 0 0 0 0 2.4794 2.7268 2.7853 H 0 0 0 0 0 0 2.5002 1.4582 1.5658 H 0 0 0 0 0 0 1.1465 1.5815 2.7163 H 0 0 0 0 0 0 1.2631 -0.5607 1.8807 H 0 0 0 0 0 0 2.7526 -4.3953 3.0228 H 0 0 0 0 0 0 3.5547 -1.4353 6.6722 H 0 0 0 0 0 0 5.2896 -1.7990 6.5740 H 0 0 0 0 0 0 4.7479 -0.1855 7.0092 H 0 0 0 0 0 0 3.5646 -5.2464 5.0547 H 0 0 0 0 0 0 4.7914 -5.2226 3.7634 H 0 0 0 0 0 0 5.2778 -5.2691 5.4528 H 0 0 0 0 0 0 -0.6527 -0.6716 -0.6611 H 0 0 0 0 0 0 0.2684 1.3194 -1.8234 H 0 0 0 0 0 0 2.6959 1.4400 -2.3610 H 0 0 0 0 0 0 4.2036 -0.4394 -1.7392 H 0 0 0 0 0 0 3.2947 -2.4358 -0.5801 H 0 0 0 0 0 0 -1.3605 -6.0139 -1.6077 H 0 0 0 0 0 0 -2.6180 -4.9344 -1.0357 H 0 0 0 0 0 0 -1.5834 -4.0886 -4.1792 H 0 0 0 0 0 0 -1.6614 -3.5046 -6.2666 H 0 0 0 0 0 0 -4.6473 -5.6922 -7.3128 H 0 0 0 0 0 0 -5.5360 -5.7072 -9.6401 H 0 0 0 0 0 0 -2.7357 -2.9509 -10.9030 H 0 0 0 0 0 0 -1.7107 -2.8003 -8.6413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 41 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 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 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 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01208391 > -0.743063 > 9.32716e-05 > 1 $$$$ ZINC01210283 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.1642 1.6821 2.5602 C 0 0 0 0 0 0 2.8918 0.8762 3.4754 O 0 0 0 0 0 0 2.8323 -0.4953 3.3345 C 0 0 0 0 0 0 1.9360 -1.1480 2.4574 C 0 0 0 0 0 0 1.9376 -2.5520 2.3408 C 0 0 0 0 0 0 2.8265 -3.3109 3.1268 C 0 0 0 0 0 0 3.7242 -2.6837 4.0248 C 0 0 0 0 0 0 3.7116 -1.2671 4.1276 C 0 0 0 0 0 0 4.5657 -0.5844 4.9630 O 0 0 0 0 0 0 4.5557 -0.9823 6.3264 C 0 0 0 0 0 0 4.6341 -3.3877 4.7881 O 0 0 0 0 0 0 4.6183 -4.8069 4.7353 C 0 0 0 0 0 0 1.0417 -3.2352 1.4068 C 0 0 0 0 0 0 0.4144 -4.3792 1.7124 N 0 0 0 0 0 0 -0.3306 -4.7387 0.5980 N 0 0 0 0 0 0 -0.1021 -3.7960 -0.3189 C 0 0 0 0 0 0 0.7359 -2.8580 0.1491 N 0 0 0 0 0 0 1.2238 -1.7329 -0.5523 C 0 0 0 0 0 0 0.3478 -0.6832 -0.9049 C 0 0 0 0 0 0 0.8425 0.4529 -1.5742 C 0 0 0 0 0 0 2.2119 0.5440 -1.8908 C 0 0 0 0 0 0 3.0874 -0.5024 -1.5410 C 0 0 0 0 0 0 2.5953 -1.6407 -0.8737 C 0 0 0 0 0 0 -0.7779 -3.7766 -1.9498 S 0 0 0 0 0 0 -1.9393 -5.1793 -1.7953 C 0 0 0 0 0 0 -2.7720 -5.4605 -3.0460 C 0 0 0 0 0 0 -3.7289 -6.2285 -2.9763 O 0 0 0 0 0 0 -2.4010 -4.8457 -4.1795 N 0 0 0 0 0 0 -3.0260 -4.9910 -5.3709 N 0 0 0 0 0 0 -2.5545 -4.3272 -6.3635 C 0 0 0 0 0 0 -3.1478 -4.4028 -7.7036 C 0 0 0 0 0 0 -2.5911 -3.6577 -8.7612 C 0 0 0 0 0 0 -3.1714 -3.7410 -10.0389 C 0 0 0 0 0 0 -4.2921 -4.5698 -10.2137 C 0 0 0 0 0 0 -4.8353 -5.2872 -9.2138 N 0 0 0 0 0 0 -4.2753 -5.2050 -7.9884 C 0 0 0 0 0 0 2.4006 2.7308 2.7396 H 0 0 0 0 0 0 2.4305 1.4564 1.5263 H 0 0 0 0 0 0 1.0884 1.5607 2.6921 H 0 0 0 0 0 0 1.2354 -0.5830 1.8646 H 0 0 0 0 0 0 2.8041 -4.3840 3.0124 H 0 0 0 0 0 0 4.7662 -0.1162 6.9535 H 0 0 0 0 0 0 3.5909 -1.3879 6.6361 H 0 0 0 0 0 0 5.3306 -1.7232 6.5227 H 0 0 0 0 0 0 5.3685 -5.1993 5.4217 H 0 0 0 0 0 0 3.6511 -5.2082 5.0415 H 0 0 0 0 0 0 4.8639 -5.1719 3.7372 H 0 0 0 0 0 0 -0.7036 -0.7439 -0.6612 H 0 0 0 0 0 0 0.1713 1.2559 -1.8438 H 0 0 0 0 0 0 2.5917 1.4171 -2.4028 H 0 0 0 0 0 0 4.1385 -0.4308 -1.7821 H 0 0 0 0 0 0 3.2757 -2.4358 -0.6028 H 0 0 0 0 0 0 -1.3838 -6.0846 -1.5488 H 0 0 0 0 0 0 -2.6226 -4.9888 -0.9669 H 0 0 0 0 0 0 -1.6091 -4.2197 -4.1485 H 0 0 0 0 0 0 -1.6857 -3.6804 -6.2285 H 0 0 0 0 0 0 -1.7284 -3.0269 -8.6025 H 0 0 0 0 0 0 -2.7691 -3.1830 -10.8714 H 0 0 0 0 0 0 -4.7640 -4.6584 -11.1812 H 0 0 0 0 0 0 -4.7498 -5.8007 -7.2219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 41 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 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 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 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 M END > ZINC01210283 > 1.5165 > 0.000108467 > 1 $$$$ ZINC01222264 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.1924 -0.0764 -3.0709 C 0 0 0 0 0 0 0.0177 1.4262 -3.2243 C 0 0 0 0 0 0 0.8983 2.1391 -4.0652 C 0 0 0 0 0 0 0.7694 3.5324 -4.2151 C 0 0 0 0 0 0 -0.2503 4.2208 -3.5340 C 0 0 0 0 0 0 -1.1376 3.5172 -2.6993 C 0 0 0 0 0 0 -0.9987 2.1203 -2.5235 C 0 0 0 0 0 0 -1.8551 1.3769 -1.6715 N 0 0 0 0 0 0 -2.3491 1.7530 -0.4806 C 0 0 0 0 0 0 -2.2870 2.8959 -0.0318 O 0 0 0 0 0 0 -2.9368 0.6411 0.3854 C 0 0 0 0 0 0 -1.9139 -0.3555 0.6643 N 0 0 0 0 0 0 -0.7501 -0.2544 1.3277 C 0 0 0 0 0 0 -0.0460 -1.3794 1.3037 N 0 0 0 0 0 0 -0.8959 -2.1817 0.5927 C 0 0 0 0 0 0 -2.0215 -1.6103 0.1633 N 0 0 0 0 0 0 -0.5642 -3.5973 0.2690 C 0 0 0 0 0 0 -1.5278 -4.3961 -0.3974 C 0 0 0 0 0 0 -1.2726 -5.7383 -0.7377 C 0 0 0 0 0 0 -0.0349 -6.3182 -0.4157 C 0 0 0 0 0 0 0.9387 -5.5519 0.2467 C 0 0 0 0 0 0 0.6840 -4.2093 0.5896 C 0 0 0 0 0 0 1.6829 -3.5361 1.2345 O 0 0 0 0 0 0 -0.1847 1.2299 2.0746 S 0 0 0 0 0 0 1.1984 1.5314 0.9304 C 0 0 0 0 0 0 1.5149 3.0066 0.6963 C 0 0 0 0 0 0 2.6809 3.3828 0.7914 O 0 0 0 0 0 0 0.4782 3.8076 0.3899 N 0 0 0 0 0 0 0.4863 5.1769 0.0121 C 0 0 0 0 0 0 -0.7287 5.8840 0.1159 C 0 0 0 0 0 0 -0.8134 7.2318 -0.2825 C 0 0 0 0 0 0 0.3228 7.8980 -0.8028 C 0 0 0 0 0 0 1.5323 7.1858 -0.9142 C 0 0 0 0 0 0 1.6193 5.8383 -0.5161 C 0 0 0 0 0 0 0.3300 9.2106 -1.2204 O 0 0 0 0 0 0 -0.8671 9.9622 -1.0861 C 0 0 0 0 0 0 -0.6843 -0.6035 -3.4479 H 0 0 0 0 0 0 1.0598 -0.4334 -3.6271 H 0 0 0 0 0 0 0.3386 -0.3452 -2.0243 H 0 0 0 0 0 0 1.6853 1.6239 -4.5969 H 0 0 0 0 0 0 1.4530 4.0746 -4.8527 H 0 0 0 0 0 0 -0.3495 5.2912 -3.6443 H 0 0 0 0 0 0 -1.9135 4.0705 -2.1905 H 0 0 0 0 0 0 -1.9400 0.3949 -1.8890 H 0 0 0 0 0 0 -3.7873 0.1793 -0.1173 H 0 0 0 0 0 0 -3.2936 1.0511 1.3312 H 0 0 0 0 0 0 -2.4892 -3.9769 -0.6554 H 0 0 0 0 0 0 -2.0276 -6.3224 -1.2447 H 0 0 0 0 0 0 0.1693 -7.3477 -0.6727 H 0 0 0 0 0 0 1.8911 -5.9965 0.4978 H 0 0 0 0 0 0 1.4002 -2.6582 1.4812 H 0 0 0 0 0 0 2.0838 1.0189 1.3082 H 0 0 0 0 0 0 0.9767 1.0931 -0.0426 H 0 0 0 0 0 0 -0.4434 3.3863 0.4387 H 0 0 0 0 0 0 -1.6112 5.3947 0.5024 H 0 0 0 0 0 0 -1.7646 7.7300 -0.1810 H 0 0 0 0 0 0 2.4055 7.6792 -1.3143 H 0 0 0 0 0 0 2.5631 5.3289 -0.6379 H 0 0 0 0 0 0 -1.1836 10.0252 -0.0441 H 0 0 0 0 0 0 -0.6950 10.9786 -1.4400 H 0 0 0 0 0 0 -1.6736 9.5369 -1.6849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 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 47 1 0 0 0 19 20 1 0 0 0 19 48 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 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01222264 > -1.32645 > 0.000115192 > 1 $$$$ ZINC01223723 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.4681 -16.3927 -0.2634 C 0 0 0 0 0 0 -1.0289 -15.0844 -0.5830 O 0 0 0 0 0 0 -1.5438 -14.0362 0.0844 C 0 0 0 0 0 0 -2.3913 -14.1467 0.9722 O 0 0 0 0 0 0 -0.9844 -12.7264 -0.3609 C 0 0 0 0 0 0 -1.4331 -11.5369 0.2546 C 0 0 0 0 0 0 -0.9237 -10.2854 -0.1425 C 0 0 0 0 0 0 0.0496 -10.1957 -1.1592 C 0 0 0 0 0 0 0.4959 -11.3837 -1.7853 C 0 0 0 0 0 0 -0.0145 -12.6350 -1.3872 C 0 0 0 0 0 0 0.5017 -8.8944 -1.5093 N 0 0 0 0 0 0 1.5603 -8.5102 -2.2443 C 0 0 0 0 0 0 2.3662 -9.2779 -2.7629 O 0 0 0 0 0 0 1.7564 -7.0043 -2.4247 C 0 0 0 0 0 0 0.6239 -5.9572 -1.4425 S 0 0 0 0 0 0 1.2183 -4.3664 -1.9232 C 0 0 0 0 0 0 2.1647 -4.1613 -2.8395 N 0 0 0 0 0 0 2.3013 -2.7977 -2.9312 N 0 0 0 0 0 0 1.4328 -2.2802 -2.0561 C 0 0 0 0 0 0 0.7210 -3.2266 -1.4029 N 0 0 0 0 0 0 -0.3439 -3.0577 -0.4235 C 0 0 0 0 0 0 -1.6899 -2.7555 -1.0980 C 0 0 0 0 0 0 -2.7837 -2.5220 -0.0767 C 0 0 0 0 0 0 -3.5495 -3.6051 0.4033 C 0 0 0 0 0 0 -4.5597 -3.3862 1.3600 C 0 0 0 0 0 0 -4.8065 -2.0853 1.8398 C 0 0 0 0 0 0 -4.0427 -1.0026 1.3627 C 0 0 0 0 0 0 -3.0322 -1.2200 0.4061 C 0 0 0 0 0 0 1.2608 -0.8372 -1.9006 C 0 0 0 0 0 0 1.4649 -0.2396 -0.6373 C 0 0 0 0 0 0 1.2612 1.1425 -0.4594 C 0 0 0 0 0 0 0.8558 1.9375 -1.5477 C 0 0 0 0 0 0 0.6675 1.3527 -2.8144 C 0 0 0 0 0 0 0.8784 -0.0275 -2.9992 C 0 0 0 0 0 0 0.7060 -0.5511 -4.2497 O 0 0 0 0 0 0 -2.5414 -16.4936 -0.4298 H 0 0 0 0 0 0 -0.9556 -17.1209 -0.8916 H 0 0 0 0 0 0 -1.2537 -16.6304 0.7794 H 0 0 0 0 0 0 -2.1752 -11.5813 1.0398 H 0 0 0 0 0 0 -1.2874 -9.3947 0.3488 H 0 0 0 0 0 0 1.2263 -11.3647 -2.5799 H 0 0 0 0 0 0 0.3504 -13.5219 -1.8847 H 0 0 0 0 0 0 -0.0180 -8.1218 -1.1196 H 0 0 0 0 0 0 1.6357 -6.7725 -3.4835 H 0 0 0 0 0 0 2.7868 -6.7626 -2.1610 H 0 0 0 0 0 0 -0.4211 -3.9547 0.1909 H 0 0 0 0 0 0 -0.0776 -2.2545 0.2613 H 0 0 0 0 0 0 -1.6086 -1.8734 -1.7355 H 0 0 0 0 0 0 -1.9795 -3.5791 -1.7525 H 0 0 0 0 0 0 -3.3667 -4.6066 0.0409 H 0 0 0 0 0 0 -5.1468 -4.2163 1.7256 H 0 0 0 0 0 0 -5.5826 -1.9178 2.5727 H 0 0 0 0 0 0 -4.2331 -0.0044 1.7299 H 0 0 0 0 0 0 -2.4506 -0.3833 0.0452 H 0 0 0 0 0 0 1.7814 -0.8427 0.2010 H 0 0 0 0 0 0 1.4170 1.5936 0.5105 H 0 0 0 0 0 0 0.6981 2.9983 -1.4161 H 0 0 0 0 0 0 0.3684 1.9667 -3.6519 H 0 0 0 0 0 0 1.1761 -1.3677 -4.3742 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 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 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 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 29 1 0 0 0 20 21 1 0 0 0 21 22 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 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 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 M END > ZINC01223723 > 11.8869 > 0.0001334 > 1 $$$$ ZINC01223764 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.6466 -9.7728 -0.5535 C 0 0 0 0 0 0 1.9967 -9.0035 0.7233 C 0 0 0 0 0 0 2.0787 -7.6207 0.4258 O 0 0 0 0 0 0 2.3792 -6.7486 1.4072 C 0 0 0 0 0 0 2.5869 -7.0840 2.5747 O 0 0 0 0 0 0 2.4318 -5.3340 0.9354 C 0 0 0 0 0 0 2.7443 -4.3085 1.8552 C 0 0 0 0 0 0 2.8019 -2.9639 1.4405 C 0 0 0 0 0 0 2.5542 -2.6163 0.0967 C 0 0 0 0 0 0 2.2328 -3.6386 -0.8272 C 0 0 0 0 0 0 2.1755 -4.9832 -0.4112 C 0 0 0 0 0 0 2.6002 -1.2358 -0.2345 N 0 0 0 0 0 0 2.6060 -0.6300 -1.4343 C 0 0 0 0 0 0 2.6762 -1.2150 -2.5121 O 0 0 0 0 0 0 2.5499 0.8978 -1.4269 C 0 0 0 0 0 0 2.3727 1.6564 0.2255 S 0 0 0 0 0 0 1.3716 3.0061 -0.2846 C 0 0 0 0 0 0 1.8170 3.9913 -1.0617 N 0 0 0 0 0 0 0.7348 4.8151 -1.2594 N 0 0 0 0 0 0 -0.2784 4.2646 -0.5806 C 0 0 0 0 0 0 0.0689 3.1144 0.0390 N 0 0 0 0 0 0 -0.7520 2.1932 0.8141 C 0 0 0 0 0 0 -0.9740 0.8857 0.0707 C 0 0 0 0 0 0 -1.4727 0.8906 -1.2507 C 0 0 0 0 0 0 -1.6377 -0.3209 -1.9488 C 0 0 0 0 0 0 -1.3156 -1.5425 -1.3275 C 0 0 0 0 0 0 -0.8362 -1.5534 -0.0042 C 0 0 0 0 0 0 -0.6656 -0.3424 0.6938 C 0 0 0 0 0 0 -1.6154 4.8515 -0.5871 C 0 0 0 0 0 0 -2.2120 5.2414 0.6321 C 0 0 0 0 0 0 -3.5146 5.7768 0.6495 C 0 0 0 0 0 0 -4.2272 5.9271 -0.5551 C 0 0 0 0 0 0 -3.6332 5.5539 -1.7758 C 0 0 0 0 0 0 -2.3273 5.0273 -1.7996 C 0 0 0 0 0 0 -1.7782 4.6972 -3.0068 O 0 0 0 0 0 0 2.4062 -9.6238 -1.3213 H 0 0 0 0 0 0 1.5769 -10.8422 -0.3550 H 0 0 0 0 0 0 0.6893 -9.4444 -0.9589 H 0 0 0 0 0 0 2.9491 -9.3533 1.1246 H 0 0 0 0 0 0 1.2358 -9.1739 1.4865 H 0 0 0 0 0 0 2.9430 -4.5523 2.8897 H 0 0 0 0 0 0 3.0427 -2.2025 2.1680 H 0 0 0 0 0 0 2.0156 -3.4173 -1.8612 H 0 0 0 0 0 0 1.9296 -5.7388 -1.1433 H 0 0 0 0 0 0 2.6139 -0.5893 0.5402 H 0 0 0 0 0 0 1.7015 1.1848 -2.0499 H 0 0 0 0 0 0 3.4414 1.2968 -1.9108 H 0 0 0 0 0 0 -0.2610 2.0154 1.7716 H 0 0 0 0 0 0 -1.7218 2.6369 1.0323 H 0 0 0 0 0 0 -1.7233 1.8206 -1.7423 H 0 0 0 0 0 0 -2.0086 -0.3135 -2.9638 H 0 0 0 0 0 0 -1.4347 -2.4716 -1.8663 H 0 0 0 0 0 0 -0.5850 -2.4923 0.4692 H 0 0 0 0 0 0 -0.2847 -0.3655 1.7046 H 0 0 0 0 0 0 -1.6686 5.1297 1.5590 H 0 0 0 0 0 0 -3.9680 6.0724 1.5851 H 0 0 0 0 0 0 -5.2273 6.3362 -0.5467 H 0 0 0 0 0 0 -4.1779 5.6801 -2.7006 H 0 0 0 0 0 0 -0.8278 4.6959 -2.9918 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 3 1 0 0 0 2 39 1 0 0 0 2 40 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 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 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 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 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 29 1 0 0 0 21 22 1 0 0 0 22 23 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 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 M END > ZINC01223764 > 8.68972 > 0.000120733 > 1 $$$$ ZINC01225071 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 6.5385 -2.5687 6.2932 C 0 0 0 0 0 0 7.3122 -2.2971 5.1334 O 0 0 0 0 0 0 7.0822 -3.0596 4.0096 C 0 0 0 0 0 0 7.7989 -2.7157 2.8469 C 0 0 0 0 0 0 7.6265 -3.4380 1.6509 C 0 0 0 0 0 0 6.7267 -4.5267 1.6037 C 0 0 0 0 0 0 6.0148 -4.8831 2.7661 C 0 0 0 0 0 0 6.1832 -4.1530 3.9581 C 0 0 0 0 0 0 6.5587 -5.3298 0.4484 N 0 0 0 0 0 0 6.6746 -4.9677 -0.8394 C 0 0 0 0 0 0 6.7827 -3.8054 -1.2295 O 0 0 0 0 0 0 6.5895 -6.1012 -1.8583 C 0 0 0 0 0 0 5.2270 -6.5872 -1.9630 N 0 0 0 0 0 0 4.1856 -6.1004 -2.6528 C 0 0 0 0 0 0 3.0782 -6.8086 -2.4797 N 0 0 0 0 0 0 3.5377 -7.7544 -1.6114 C 0 0 0 0 0 0 4.8213 -7.6753 -1.2625 N 0 0 0 0 0 0 2.6472 -8.8041 -1.0724 C 0 0 0 0 0 0 3.1477 -9.8675 -0.2933 C 0 0 0 0 0 0 2.2594 -10.8363 0.1954 C 0 0 0 0 0 0 0.9360 -10.8050 -0.0401 N 0 0 0 0 0 0 0.4501 -9.7927 -0.7810 C 0 0 0 0 0 0 1.2591 -8.7797 -1.3144 C 0 0 0 0 0 0 4.3081 -4.6717 -3.6753 S 0 0 0 0 0 0 2.6955 -3.9224 -3.2831 C 0 0 0 0 0 0 2.5068 -3.5657 -1.8067 C 0 0 0 0 0 0 1.3968 -3.7064 -1.2996 O 0 0 0 0 0 0 3.5870 -3.0997 -1.1528 N 0 0 0 0 0 0 3.6720 -2.6178 0.1802 C 0 0 0 0 0 0 2.8100 -3.0381 1.2196 C 0 0 0 0 0 0 2.9529 -2.5089 2.5163 C 0 0 0 0 0 0 3.9503 -1.5577 2.8040 C 0 0 0 0 0 0 4.8285 -1.1585 1.7676 C 0 0 0 0 0 0 4.6941 -1.6931 0.4723 C 0 0 0 0 0 0 4.0110 -1.0836 4.0958 O 0 0 0 0 0 0 4.8677 0.0188 4.3579 C 0 0 0 0 0 0 6.7986 -1.8547 7.0744 H 0 0 0 0 0 0 5.4706 -2.4653 6.0956 H 0 0 0 0 0 0 6.7392 -3.5686 6.6798 H 0 0 0 0 0 0 8.4893 -1.8859 2.8743 H 0 0 0 0 0 0 8.1990 -3.1509 0.7812 H 0 0 0 0 0 0 5.3236 -5.7129 2.7536 H 0 0 0 0 0 0 5.6081 -4.4521 4.8204 H 0 0 0 0 0 0 6.2835 -6.2881 0.6089 H 0 0 0 0 0 0 7.2516 -6.9191 -1.5721 H 0 0 0 0 0 0 6.9203 -5.7485 -2.8359 H 0 0 0 0 0 0 4.2026 -9.9411 -0.0752 H 0 0 0 0 0 0 2.6215 -11.6600 0.7928 H 0 0 0 0 0 0 -0.6161 -9.7909 -0.9533 H 0 0 0 0 0 0 0.8185 -7.9861 -1.9008 H 0 0 0 0 0 0 1.9003 -4.6022 -3.5919 H 0 0 0 0 0 0 2.5757 -3.0151 -3.8743 H 0 0 0 0 0 0 4.4270 -2.9977 -1.7072 H 0 0 0 0 0 0 2.0306 -3.7644 1.0441 H 0 0 0 0 0 0 2.2829 -2.8302 3.2996 H 0 0 0 0 0 0 5.6250 -0.4527 1.9431 H 0 0 0 0 0 0 5.3852 -1.3814 -0.2976 H 0 0 0 0 0 0 4.7584 0.3194 5.3997 H 0 0 0 0 0 0 5.9152 -0.2381 4.1997 H 0 0 0 0 0 0 4.6114 0.8778 3.7364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 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 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 17 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 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 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01225071 > -71.8302 > 0.000145243 > 1 $$$$ ZINC01225081 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 9.8120 -2.7279 1.0238 C 0 0 0 0 0 0 8.6689 -3.6326 1.4517 C 0 0 0 0 0 0 8.2411 -3.5828 2.7945 C 0 0 0 0 0 0 7.1966 -4.4093 3.2401 C 0 0 0 0 0 0 6.5722 -5.2939 2.3456 C 0 0 0 0 0 0 6.9756 -5.3457 0.9915 C 0 0 0 0 0 0 8.0334 -4.5145 0.5380 C 0 0 0 0 0 0 8.4721 -4.5658 -0.9225 C 0 0 0 0 0 0 6.3635 -6.2520 0.0850 N 0 0 0 0 0 0 5.0558 -6.5469 -0.0086 C 0 0 0 0 0 0 4.1907 -6.0208 0.6954 O 0 0 0 0 0 0 4.6667 -7.5585 -1.0954 C 0 0 0 0 0 0 3.3324 -8.1055 -0.8967 N 0 0 0 0 0 0 2.1243 -7.5387 -1.0464 C 0 0 0 0 0 0 1.1260 -8.3573 -0.7421 N 0 0 0 0 0 0 1.8367 -9.4746 -0.4129 C 0 0 0 0 0 0 3.1632 -9.3900 -0.4962 N 0 0 0 0 0 0 1.1618 -10.7199 0.0125 C 0 0 0 0 0 0 1.8935 -11.8709 0.3709 C 0 0 0 0 0 0 1.2053 -13.0262 0.7678 C 0 0 0 0 0 0 -0.1362 -13.0986 0.8258 N 0 0 0 0 0 0 -0.8422 -12.0054 0.4860 C 0 0 0 0 0 0 -0.2439 -10.8053 0.0771 C 0 0 0 0 0 0 1.9014 -5.8893 -1.6067 S 0 0 0 0 0 0 0.8843 -5.3004 -0.2174 C 0 0 0 0 0 0 1.2515 -3.8863 0.2195 C 0 0 0 0 0 0 0.4084 -2.9948 0.1461 O 0 0 0 0 0 0 2.5091 -3.7186 0.6637 N 0 0 0 0 0 0 3.1612 -2.5372 1.1058 C 0 0 0 0 0 0 2.4855 -1.3831 1.5652 C 0 0 0 0 0 0 3.2176 -0.2674 2.0168 C 0 0 0 0 0 0 4.6264 -0.2794 2.0286 C 0 0 0 0 0 0 5.2997 -1.4376 1.5710 C 0 0 0 0 0 0 4.5692 -2.5505 1.1167 C 0 0 0 0 0 0 5.2604 0.8515 2.4940 O 0 0 0 0 0 0 6.6794 0.8473 2.5457 C 0 0 0 0 0 0 10.5880 -3.2998 0.5145 H 0 0 0 0 0 0 9.4505 -1.9491 0.3518 H 0 0 0 0 0 0 10.2753 -2.2388 1.8812 H 0 0 0 0 0 0 8.7147 -2.9110 3.4962 H 0 0 0 0 0 0 6.8746 -4.3683 4.2706 H 0 0 0 0 0 0 5.7776 -5.9281 2.7120 H 0 0 0 0 0 0 7.6227 -4.7130 -1.5893 H 0 0 0 0 0 0 8.9483 -3.6419 -1.2468 H 0 0 0 0 0 0 9.1787 -5.3820 -1.0732 H 0 0 0 0 0 0 6.9729 -6.6491 -0.6118 H 0 0 0 0 0 0 5.3872 -8.3770 -1.1178 H 0 0 0 0 0 0 4.6964 -7.0689 -2.0690 H 0 0 0 0 0 0 2.9730 -11.8663 0.3423 H 0 0 0 0 0 0 1.7471 -13.9180 1.0466 H 0 0 0 0 0 0 -1.9174 -12.0907 0.5417 H 0 0 0 0 0 0 -0.8574 -9.9557 -0.1858 H 0 0 0 0 0 0 1.0031 -5.9563 0.6457 H 0 0 0 0 0 0 -0.1670 -5.3440 -0.5029 H 0 0 0 0 0 0 3.0938 -4.5507 0.6290 H 0 0 0 0 0 0 1.4074 -1.3339 1.5902 H 0 0 0 0 0 0 2.6904 0.6081 2.3654 H 0 0 0 0 0 0 6.3765 -1.5050 1.5601 H 0 0 0 0 0 0 5.1047 -3.4209 0.7733 H 0 0 0 0 0 0 7.1136 0.7305 1.5519 H 0 0 0 0 0 0 7.0275 1.7987 2.9477 H 0 0 0 0 0 0 7.0524 0.0569 3.1987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 17 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 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC01225081 > -68.6417 > 7.6379e-05 > 1 $$$$ ZINC01225082 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.7690 -3.8194 -1.6201 C 0 0 0 0 0 0 -0.4529 -4.6232 -1.2044 C 0 0 0 0 0 0 -0.8694 -5.7028 -2.0088 C 0 0 0 0 0 0 -1.9874 -6.4716 -1.6415 C 0 0 0 0 0 0 -2.6981 -6.1641 -0.4677 C 0 0 0 0 0 0 -2.2997 -5.0840 0.3471 C 0 0 0 0 0 0 -1.1610 -4.3174 -0.0164 C 0 0 0 0 0 0 -0.7556 -3.1839 0.7270 N 0 0 0 0 0 0 -0.2370 -3.1743 1.9641 C 0 0 0 0 0 0 -0.1512 -4.1598 2.6950 O 0 0 0 0 0 0 0.2831 -1.8239 2.4467 C 0 0 0 0 0 0 1.4333 -1.4302 1.6541 N 0 0 0 0 0 0 2.7215 -1.7860 1.7620 C 0 0 0 0 0 0 3.4825 -1.2526 0.8163 N 0 0 0 0 0 0 2.5377 -0.5661 0.1130 C 0 0 0 0 0 0 1.2872 -0.6310 0.5676 N 0 0 0 0 0 0 2.8829 0.1897 -1.1095 C 0 0 0 0 0 0 1.9332 0.9942 -1.7721 C 0 0 0 0 0 0 2.3113 1.6877 -2.9308 C 0 0 0 0 0 0 3.5486 1.6251 -3.4535 N 0 0 0 0 0 0 4.4599 0.8577 -2.8288 C 0 0 0 0 0 0 4.1768 0.1299 -1.6648 C 0 0 0 0 0 0 3.3139 -2.8437 3.0391 S 0 0 0 0 0 0 4.4805 -3.8242 2.0465 C 0 0 0 0 0 0 3.7977 -4.6834 0.9827 C 0 0 0 0 0 0 4.1575 -4.5895 -0.1882 O 0 0 0 0 0 0 2.8003 -5.4750 1.4146 N 0 0 0 0 0 0 2.0898 -6.4919 0.7203 C 0 0 0 0 0 0 0.9262 -6.9990 1.3331 C 0 0 0 0 0 0 0.1837 -8.0297 0.7273 C 0 0 0 0 0 0 0.5977 -8.5810 -0.5093 C 0 0 0 0 0 0 1.7659 -8.0801 -1.1145 C 0 0 0 0 0 0 2.5103 -7.0490 -0.5106 C 0 0 0 0 0 0 -0.0718 -9.5838 -1.1756 O 0 0 0 0 0 0 -1.2572 -10.0989 -0.5880 C 0 0 0 0 0 0 -3.1216 -4.7653 1.5844 C 0 0 0 0 0 0 1.4845 -3.7578 -0.8003 H 0 0 0 0 0 0 1.2820 -4.2832 -2.4629 H 0 0 0 0 0 0 0.4845 -2.8080 -1.9097 H 0 0 0 0 0 0 -0.3253 -5.9566 -2.9068 H 0 0 0 0 0 0 -2.2928 -7.3039 -2.2589 H 0 0 0 0 0 0 -3.5573 -6.7610 -0.1995 H 0 0 0 0 0 0 -0.6348 -2.3318 0.1990 H 0 0 0 0 0 0 0.5715 -1.8847 3.4967 H 0 0 0 0 0 0 -0.4975 -1.0667 2.3675 H 0 0 0 0 0 0 0.9253 1.0806 -1.3946 H 0 0 0 0 0 0 1.6002 2.3105 -3.4532 H 0 0 0 0 0 0 5.4446 0.8234 -3.2712 H 0 0 0 0 0 0 4.9439 -0.4755 -1.2033 H 0 0 0 0 0 0 5.2092 -3.1639 1.5744 H 0 0 0 0 0 0 5.0431 -4.4794 2.7109 H 0 0 0 0 0 0 2.5121 -5.3224 2.3704 H 0 0 0 0 0 0 0.5792 -6.5929 2.2720 H 0 0 0 0 0 0 -0.7085 -8.3690 1.2292 H 0 0 0 0 0 0 2.0952 -8.4933 -2.0561 H 0 0 0 0 0 0 3.4046 -6.7108 -1.0107 H 0 0 0 0 0 0 -2.0171 -9.3245 -0.4764 H 0 0 0 0 0 0 -1.6701 -10.8749 -1.2322 H 0 0 0 0 0 0 -1.0555 -10.5501 0.3844 H 0 0 0 0 0 0 -3.2633 -3.6905 1.6952 H 0 0 0 0 0 0 -4.1089 -5.2239 1.5316 H 0 0 0 0 0 0 -2.6213 -5.1443 2.4756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 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 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 16 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 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 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 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 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC01225082 > -76.2984 > 0.000150359 > 1 $$$$ ZINC01225087 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.3943 1.4671 -3.5317 C 0 0 0 0 0 0 2.6618 2.6682 -2.6164 C 0 0 0 0 0 0 1.4708 3.6121 -2.5383 C 0 0 0 0 0 0 1.4264 4.7219 -3.4090 C 0 0 0 0 0 0 0.3501 5.6274 -3.3600 C 0 0 0 0 0 0 -0.6928 5.4285 -2.4375 C 0 0 0 0 0 0 -0.6607 4.3226 -1.5679 C 0 0 0 0 0 0 0.4222 3.4133 -1.6055 C 0 0 0 0 0 0 0.4331 2.2666 -0.7713 N 0 0 0 0 0 0 0.1160 2.2149 0.5321 C 0 0 0 0 0 0 -0.1007 3.2203 1.2143 O 0 0 0 0 0 0 0.0928 0.8161 1.1636 C 0 0 0 0 0 0 -0.4829 0.8213 2.4998 N 0 0 0 0 0 0 0.0247 1.2608 3.6607 C 0 0 0 0 0 0 -0.8178 1.1377 4.6771 N 0 0 0 0 0 0 -1.8738 0.5642 4.0302 C 0 0 0 0 0 0 -1.7298 0.3387 2.7252 N 0 0 0 0 0 0 -3.1170 0.2088 4.7482 C 0 0 0 0 0 0 -4.2169 -0.3670 4.0796 C 0 0 0 0 0 0 -5.3729 -0.6849 4.8067 C 0 0 0 0 0 0 -5.4923 -0.4678 6.1284 N 0 0 0 0 0 0 -4.4479 0.0812 6.7742 C 0 0 0 0 0 0 -3.2516 0.4330 6.1335 C 0 0 0 0 0 0 1.6485 1.9084 3.8025 S 0 0 0 0 0 0 1.2004 3.5458 4.4522 C 0 0 0 0 0 0 2.0399 4.6523 3.8252 C 0 0 0 0 0 0 2.8048 5.3059 4.5314 O 0 0 0 0 0 0 1.8601 4.8469 2.5077 N 0 0 0 0 0 0 2.5429 5.7284 1.6304 C 0 0 0 0 0 0 1.9074 6.0455 0.4148 C 0 0 0 0 0 0 2.5372 6.8733 -0.5327 C 0 0 0 0 0 0 3.8276 7.3982 -0.2800 C 0 0 0 0 0 0 4.4613 7.0781 0.9366 C 0 0 0 0 0 0 3.8325 6.2490 1.8856 C 0 0 0 0 0 0 4.5196 8.2073 -1.1540 O 0 0 0 0 0 0 3.8990 8.5440 -2.3860 C 0 0 0 0 0 0 1.5481 0.8758 -3.1829 H 0 0 0 0 0 0 2.1735 1.7939 -4.5485 H 0 0 0 0 0 0 3.2643 0.8115 -3.5770 H 0 0 0 0 0 0 3.5279 3.2199 -2.9848 H 0 0 0 0 0 0 2.9386 2.3340 -1.6159 H 0 0 0 0 0 0 2.2225 4.8844 -4.1213 H 0 0 0 0 0 0 0.3240 6.4741 -4.0311 H 0 0 0 0 0 0 -1.5218 6.1204 -2.3993 H 0 0 0 0 0 0 -1.4762 4.1783 -0.8734 H 0 0 0 0 0 0 0.7563 1.4156 -1.2035 H 0 0 0 0 0 0 -0.4795 0.1352 0.5326 H 0 0 0 0 0 0 1.1101 0.4287 1.2259 H 0 0 0 0 0 0 -4.1737 -0.5619 3.0183 H 0 0 0 0 0 0 -6.2263 -1.1262 4.3133 H 0 0 0 0 0 0 -4.5704 0.2448 7.8347 H 0 0 0 0 0 0 -2.4421 0.8712 6.6991 H 0 0 0 0 0 0 0.1496 3.7613 4.2549 H 0 0 0 0 0 0 1.3252 3.5466 5.5353 H 0 0 0 0 0 0 1.1183 4.2959 2.0822 H 0 0 0 0 0 0 0.9247 5.6544 0.1998 H 0 0 0 0 0 0 2.0067 7.0844 -1.4476 H 0 0 0 0 0 0 5.4465 7.4697 1.1426 H 0 0 0 0 0 0 4.3622 6.0155 2.7972 H 0 0 0 0 0 0 4.5670 9.1838 -2.9623 H 0 0 0 0 0 0 3.6945 7.6556 -2.9852 H 0 0 0 0 0 0 2.9709 9.0946 -2.2269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 17 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 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC01225087 > -66.4311 > 9.11395e-05 > 1 $$$$ ZINC01225097 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 5.4443 -9.5131 1.8260 C 0 0 0 0 0 0 6.2203 -8.5578 2.7193 C 0 0 0 0 0 0 6.2378 -8.7808 4.1124 C 0 0 0 0 0 0 6.9428 -7.9106 4.9641 C 0 0 0 0 0 0 7.6383 -6.8133 4.4257 C 0 0 0 0 0 0 7.6270 -6.5831 3.0373 C 0 0 0 0 0 0 6.9119 -7.4474 2.1742 C 0 0 0 0 0 0 6.8804 -7.2762 0.7656 N 0 0 0 0 0 0 7.0725 -6.1726 0.0220 C 0 0 0 0 0 0 7.4050 -5.0748 0.4624 O 0 0 0 0 0 0 6.8303 -6.3378 -1.4844 C 0 0 1 0 0 0 6.7199 -5.3374 -1.9057 H 0 0 0 0 0 0 8.0431 -6.9926 -2.1762 C 0 0 0 0 0 0 5.5717 -7.0466 -1.7209 N 0 0 0 0 0 0 4.3083 -6.5886 -1.6845 C 0 0 0 0 0 0 3.4075 -7.5476 -1.8620 N 0 0 0 0 0 0 4.2315 -8.6253 -1.9936 C 0 0 0 0 0 0 5.5378 -8.3957 -1.8869 N 0 0 0 0 0 0 3.6958 -9.9902 -2.1828 C 0 0 0 0 0 0 4.5491 -11.1062 -2.3045 C 0 0 0 0 0 0 3.9907 -12.3810 -2.4766 C 0 0 0 0 0 0 2.6653 -12.6003 -2.5278 N 0 0 0 0 0 0 1.8438 -11.5415 -2.4140 C 0 0 0 0 0 0 2.3081 -10.2300 -2.2405 C 0 0 0 0 0 0 3.9218 -4.8932 -1.4042 S 0 0 0 0 0 0 2.1243 -5.0448 -1.1178 C 0 0 0 0 0 0 1.4363 -3.7565 -0.6660 C 0 0 0 0 0 0 0.2091 -3.7182 -0.6480 O 0 0 0 0 0 0 2.2415 -2.7454 -0.2937 N 0 0 0 0 0 0 1.9257 -1.4446 0.1843 C 0 0 0 0 0 0 0.6344 -0.8695 0.1267 C 0 0 0 0 0 0 0.4157 0.4331 0.6142 C 0 0 0 0 0 0 1.4691 1.1894 1.1622 C 0 0 0 0 0 0 2.7627 0.6159 1.2128 C 0 0 0 0 0 0 2.9847 -0.6865 0.7254 C 0 0 0 0 0 0 1.1611 2.4535 1.6143 O 0 0 0 0 0 0 2.2023 3.2344 2.1820 C 0 0 0 0 0 0 6.1112 -10.0026 1.1157 H 0 0 0 0 0 0 4.9507 -10.2909 2.4094 H 0 0 0 0 0 0 4.6745 -8.9765 1.2704 H 0 0 0 0 0 0 5.7092 -9.6212 4.5386 H 0 0 0 0 0 0 6.9522 -8.0862 6.0303 H 0 0 0 0 0 0 8.1849 -6.1465 5.0765 H 0 0 0 0 0 0 8.1823 -5.7397 2.6549 H 0 0 0 0 0 0 6.5820 -8.0833 0.2371 H 0 0 0 0 0 0 8.9426 -6.3929 -2.0317 H 0 0 0 0 0 0 8.2472 -7.9896 -1.7843 H 0 0 0 0 0 0 7.8774 -7.0842 -3.2497 H 0 0 0 0 0 0 5.6220 -10.9869 -2.2718 H 0 0 0 0 0 0 4.6258 -13.2492 -2.5737 H 0 0 0 0 0 0 0.7845 -11.7469 -2.4606 H 0 0 0 0 0 0 1.6046 -9.4146 -2.1534 H 0 0 0 0 0 0 1.9439 -5.8014 -0.3535 H 0 0 0 0 0 0 1.6441 -5.3942 -2.0325 H 0 0 0 0 0 0 3.2241 -2.9715 -0.3491 H 0 0 0 0 0 0 -0.2070 -1.4004 -0.2912 H 0 0 0 0 0 0 -0.5755 0.8593 0.5658 H 0 0 0 0 0 0 3.6037 1.1545 1.6210 H 0 0 0 0 0 0 3.9819 -1.0990 0.7773 H 0 0 0 0 0 0 2.9953 3.4277 1.4584 H 0 0 0 0 0 0 1.7997 4.1978 2.4944 H 0 0 0 0 0 0 2.6261 2.7527 3.0643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 45 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 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 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 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC01225097 > 11_R_14_9_13_12 > -58.4245 > 7.36989e-05 > 1 > 11_R_14_9_13_12 $$$$ ZINC01225099 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 4.3417 0.1888 -0.0244 C 0 0 0 0 0 0 3.8176 0.1200 1.3995 C 0 0 0 0 0 0 4.4704 0.8583 2.4075 C 0 0 0 0 0 0 4.0006 0.8219 3.7321 C 0 0 0 0 0 0 2.8720 0.0486 4.0576 C 0 0 0 0 0 0 2.2046 -0.6940 3.0616 C 0 0 0 0 0 0 2.6744 -0.6505 1.7233 C 0 0 0 0 0 0 2.0680 -1.4386 0.7164 N 0 0 0 0 0 0 0.8784 -1.2057 0.1421 C 0 0 0 0 0 0 0.1919 -0.2100 0.3843 O 0 0 0 0 0 0 0.4215 -2.2378 -0.9043 C 0 0 1 0 0 0 1.3096 -2.6112 -1.4156 H 0 0 0 0 0 0 -0.2630 -3.4258 -0.1918 C 0 0 0 0 0 0 -0.4168 -1.6232 -1.9419 N 0 0 0 0 0 0 -0.1610 -0.5971 -2.7754 C 0 0 0 0 0 0 -1.1680 -0.3255 -3.5956 N 0 0 0 0 0 0 -2.0509 -1.2871 -3.2044 C 0 0 0 0 0 0 -1.6547 -2.1054 -2.2339 N 0 0 0 0 0 0 -3.3808 -1.4182 -3.8378 C 0 0 0 0 0 0 -4.3028 -2.4006 -3.4219 C 0 0 0 0 0 0 -5.5512 -2.4828 -4.0547 C 0 0 0 0 0 0 -5.9236 -1.6630 -5.0536 N 0 0 0 0 0 0 -5.0505 -0.7225 -5.4564 C 0 0 0 0 0 0 -3.7803 -0.5629 -4.8849 C 0 0 0 0 0 0 1.3622 0.2809 -2.8012 S 0 0 0 0 0 0 0.6746 1.9600 -2.6664 C 0 0 0 0 0 0 1.3764 2.8116 -1.6146 C 0 0 0 0 0 0 1.9722 3.8256 -1.9712 O 0 0 0 0 0 0 1.2777 2.3908 -0.3407 N 0 0 0 0 0 0 1.7541 3.0151 0.8419 C 0 0 0 0 0 0 1.1259 2.6632 2.0531 C 0 0 0 0 0 0 1.5536 3.2208 3.2727 C 0 0 0 0 0 0 2.6369 4.1322 3.3037 C 0 0 0 0 0 0 3.2664 4.4763 2.0921 C 0 0 0 0 0 0 2.8366 3.9246 0.8701 C 0 0 0 0 0 0 3.1340 4.7077 4.4523 O 0 0 0 0 0 0 2.5508 4.3346 5.6917 C 0 0 0 0 0 0 0.9976 -1.5289 3.4544 C 0 0 0 0 0 0 3.5704 0.5709 -0.6926 H 0 0 0 0 0 0 5.2013 0.8550 -0.1003 H 0 0 0 0 0 0 4.6473 -0.7976 -0.3717 H 0 0 0 0 0 0 5.3301 1.4677 2.1696 H 0 0 0 0 0 0 4.5007 1.3998 4.4959 H 0 0 0 0 0 0 2.5210 0.0324 5.0789 H 0 0 0 0 0 0 2.6107 -2.2167 0.3778 H 0 0 0 0 0 0 0.3858 -3.8677 0.5647 H 0 0 0 0 0 0 -1.1818 -3.1115 0.3060 H 0 0 0 0 0 0 -0.5211 -4.2142 -0.8993 H 0 0 0 0 0 0 -4.0538 -3.0839 -2.6234 H 0 0 0 0 0 0 -6.2716 -3.2279 -3.7508 H 0 0 0 0 0 0 -5.3750 -0.0777 -6.2598 H 0 0 0 0 0 0 -3.1163 0.2088 -5.2463 H 0 0 0 0 0 0 0.7428 2.4452 -3.6404 H 0 0 0 0 0 0 -0.3846 1.9292 -2.4098 H 0 0 0 0 0 0 0.7433 1.5408 -0.1858 H 0 0 0 0 0 0 0.3121 1.9525 2.0576 H 0 0 0 0 0 0 1.0425 2.9164 4.1721 H 0 0 0 0 0 0 4.0956 5.1677 2.1009 H 0 0 0 0 0 0 3.3606 4.2042 -0.0311 H 0 0 0 0 0 0 1.4970 4.6125 5.7355 H 0 0 0 0 0 0 2.6511 3.2633 5.8722 H 0 0 0 0 0 0 3.0626 4.8547 6.5012 H 0 0 0 0 0 0 1.0804 -2.5414 3.0597 H 0 0 0 0 0 0 0.8998 -1.6017 4.5376 H 0 0 0 0 0 0 0.0854 -1.0767 3.0644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 45 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 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 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 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC01225099 > 11_R_14_9_13_12 > -64.8561 > 6.86555e-05 > 1 > 11_R_14_9_13_12 $$$$ ZINC01230217 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 0.2762 -8.6575 -0.8560 C 0 0 0 0 0 0 0.1255 -7.2471 -0.8936 O 0 0 0 0 0 0 0.9610 -6.4717 -0.1154 C 0 0 0 0 0 0 1.9617 -7.0082 0.7304 C 0 0 0 0 0 0 2.7775 -6.1576 1.4958 C 0 0 0 0 0 0 2.6032 -4.7644 1.4258 C 0 0 0 0 0 0 1.6139 -4.1985 0.5921 C 0 0 0 0 0 0 0.7926 -5.0681 -0.1802 C 0 0 0 0 0 0 -0.1813 -4.5759 -1.0067 O 0 0 0 0 0 0 1.4940 -2.7167 0.5762 C 0 0 0 0 0 0 0.6553 -2.0502 -0.1150 N 0 0 0 0 0 0 0.6467 -0.6524 -0.0643 C 0 0 0 0 0 0 -0.6118 -0.0018 -0.0572 C 0 0 0 0 0 0 -0.7144 1.4074 -0.0251 C 0 0 0 0 0 0 0.4629 2.1798 -0.0096 C 0 0 0 0 0 0 1.7033 1.5264 -0.0335 C 0 0 0 0 0 0 1.8304 0.1299 -0.0670 C 0 0 0 0 0 0 3.0483 2.6819 -0.0114 S 0 0 0 0 0 0 3.7660 2.5810 1.2687 O 0 0 0 0 0 0 3.7531 2.6530 -1.3023 O 0 0 0 0 0 0 1.9352 4.0618 0.0293 C 0 0 0 0 0 0 0.5967 3.6437 0.0250 C 0 0 0 0 0 0 -0.4209 4.6164 0.0568 C 0 0 0 0 0 0 -0.0646 5.9837 0.0853 C 0 0 0 0 0 0 1.2909 6.3957 0.0729 C 0 0 0 0 0 0 2.3134 5.4121 0.0588 C 0 0 0 0 0 0 1.5531 7.7688 0.1209 N 0 0 0 0 0 0 2.4879 8.2733 -0.5842 C 0 0 0 0 0 0 2.8738 9.7088 -0.6045 C 0 0 0 0 0 0 3.9362 10.0872 -1.4544 C 0 0 0 0 0 0 4.3587 11.4259 -1.5295 C 0 0 0 0 0 0 3.7225 12.4093 -0.7530 C 0 0 0 0 0 0 2.6544 12.0619 0.1091 C 0 0 0 0 0 0 2.2356 10.7119 0.1789 C 0 0 0 0 0 0 1.2017 10.4032 1.0212 O 0 0 0 0 0 0 1.9853 12.9749 0.8989 O 0 0 0 0 0 0 2.3885 14.3347 0.8567 C 0 0 0 0 0 0 0.0950 -9.0515 0.1448 H 0 0 0 0 0 0 -0.4528 -9.1133 -1.5258 H 0 0 0 0 0 0 1.2680 -8.9619 -1.1929 H 0 0 0 0 0 0 2.1237 -8.0719 0.8095 H 0 0 0 0 0 0 3.5389 -6.5763 2.1382 H 0 0 0 0 0 0 3.2421 -4.1297 2.0235 H 0 0 0 0 0 0 -0.1960 -3.6251 -0.9821 H 0 0 0 0 0 0 2.1960 -2.1927 1.2319 H 0 0 0 0 0 0 -1.5168 -0.5935 -0.0730 H 0 0 0 0 0 0 -1.6859 1.8792 -0.0144 H 0 0 0 0 0 0 2.8186 -0.3049 -0.1021 H 0 0 0 0 0 0 -1.4619 4.3283 0.0611 H 0 0 0 0 0 0 -0.8471 6.7294 0.1135 H 0 0 0 0 0 0 3.3643 5.6609 0.0783 H 0 0 0 0 0 0 3.0733 7.6315 -1.2497 H 0 0 0 0 0 0 4.4402 9.3479 -2.0609 H 0 0 0 0 0 0 5.1733 11.7005 -2.1844 H 0 0 0 0 0 0 4.0731 13.4262 -0.8364 H 0 0 0 0 0 0 1.0147 9.4708 0.9985 H 0 0 0 0 0 0 1.7645 14.9141 1.5370 H 0 0 0 0 0 0 3.4241 14.4539 1.1777 H 0 0 0 0 0 0 2.2660 14.7562 -0.1418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 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 46 1 0 0 0 14 15 1 0 0 0 14 47 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 48 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 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 37 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC01230217 > 64.9281 > 9.43391e-05 > 1 $$$$ ZINC01241335 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 4.1038 0.5318 5.7802 C 0 0 0 0 0 0 3.3087 1.2176 4.6808 C 0 0 0 0 0 0 2.3271 1.9141 4.9421 O 0 0 0 0 0 0 3.8083 0.9657 3.4594 O 0 0 0 0 0 0 3.2035 1.5358 2.3681 C 0 0 0 0 0 0 3.6236 2.8123 1.9293 C 0 0 0 0 0 0 3.0151 3.3749 0.7826 C 0 0 0 0 0 0 2.0225 2.6658 0.0713 C 0 0 0 0 0 0 1.6123 1.3970 0.5255 C 0 0 0 0 0 0 2.2068 0.8143 1.6712 C 0 0 0 0 0 0 1.8768 -0.4358 2.1546 O 0 0 0 0 0 0 0.8050 -1.1375 1.5421 C 0 0 0 0 0 0 1.4067 3.2312 -1.1454 C 0 0 0 0 0 0 2.0511 3.6786 -2.1696 N 0 0 0 0 0 0 3.4004 3.5384 -2.2085 N 0 0 0 0 0 0 4.2208 4.0364 -3.1443 C 0 0 0 0 0 0 3.8329 4.6663 -4.1252 O 0 0 0 0 0 0 5.7151 3.7838 -2.9352 C 0 0 0 0 0 0 6.1280 3.1454 -1.2717 S 0 0 0 0 0 0 7.8822 3.0505 -1.4129 C 0 0 0 0 0 0 8.5773 3.2553 -2.5330 N 0 0 0 0 0 0 9.9127 3.1032 -2.1846 N 0 0 0 0 0 0 9.9424 2.8047 -0.8775 C 0 0 0 0 0 0 8.6906 2.7705 -0.3794 N 0 0 0 0 0 0 8.3009 2.5438 0.9607 C 0 0 0 0 0 0 8.6909 3.4488 1.9716 C 0 0 0 0 0 0 8.3054 3.2233 3.3072 C 0 0 0 0 0 0 7.5275 2.0963 3.6362 C 0 0 0 0 0 0 7.1381 1.1910 2.6303 C 0 0 0 0 0 0 7.5255 1.4117 1.2947 C 0 0 0 0 0 0 11.1892 2.5754 -0.1455 C 0 0 0 0 0 0 11.3073 1.5234 0.7908 C 0 0 0 0 0 0 12.5123 1.3273 1.4938 C 0 0 0 0 0 0 13.6097 2.1784 1.2620 C 0 0 0 0 0 0 13.5029 3.2236 0.3246 C 0 0 0 0 0 0 12.2970 3.4198 -0.3769 C 0 0 0 0 0 0 4.6152 3.4379 2.6571 O 0 0 0 0 0 0 5.0509 4.7251 2.2471 C 0 0 0 0 0 0 4.1041 -0.5468 5.6259 H 0 0 0 0 0 0 5.1330 0.8886 5.7770 H 0 0 0 0 0 0 3.6629 0.7450 6.7536 H 0 0 0 0 0 0 3.3003 4.3535 0.4257 H 0 0 0 0 0 0 0.8518 0.8741 -0.0346 H 0 0 0 0 0 0 -0.1237 -0.5669 1.5868 H 0 0 0 0 0 0 1.0309 -1.3830 0.5037 H 0 0 0 0 0 0 0.6403 -2.0751 2.0730 H 0 0 0 0 0 0 0.3169 3.2604 -1.1804 H 0 0 0 0 0 0 3.8213 3.0404 -1.4360 H 0 0 0 0 0 0 6.0546 3.0763 -3.6922 H 0 0 0 0 0 0 6.2505 4.7184 -3.1058 H 0 0 0 0 0 0 9.2878 4.3163 1.7278 H 0 0 0 0 0 0 8.6031 3.9174 4.0799 H 0 0 0 0 0 0 7.2231 1.9297 4.6595 H 0 0 0 0 0 0 6.5333 0.3318 2.8824 H 0 0 0 0 0 0 7.2182 0.7137 0.5292 H 0 0 0 0 0 0 10.4755 0.8584 0.9712 H 0 0 0 0 0 0 12.5956 0.5214 2.2088 H 0 0 0 0 0 0 14.5352 2.0266 1.7990 H 0 0 0 0 0 0 14.3461 3.8739 0.1406 H 0 0 0 0 0 0 12.2196 4.2209 -1.0989 H 0 0 0 0 0 0 5.8241 5.0752 2.9307 H 0 0 0 0 0 0 5.4851 4.7010 1.2474 H 0 0 0 0 0 0 4.2364 5.4500 2.2726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 37 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 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 31 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01241335 > 28.753 > 0.000110573 > 1 $$$$ ZINC01242207 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.5817 -5.7405 -4.6129 C 0 0 0 0 0 0 -1.2643 -4.7714 -3.4930 C 0 0 0 0 0 0 -0.7940 -3.4761 -3.7909 C 0 0 0 0 0 0 -0.4860 -2.5782 -2.7511 C 0 0 0 0 0 0 -0.6485 -2.9724 -1.4038 C 0 0 0 0 0 0 -1.1138 -4.2732 -1.1065 C 0 0 0 0 0 0 -1.4206 -5.1681 -2.1491 C 0 0 0 0 0 0 -0.3538 -2.0573 -0.3482 N 0 0 0 0 0 0 0.9173 -2.0517 0.1427 C 0 0 0 0 0 0 1.8208 -2.7863 -0.2696 O 0 0 0 0 0 0 1.2005 -1.0807 1.2515 C 0 0 0 0 0 0 2.4809 -0.9844 1.8395 C 0 0 0 0 0 0 2.7114 -0.0618 2.8783 C 0 0 0 0 0 0 1.6635 0.7637 3.3291 C 0 0 0 0 0 0 0.3866 0.6674 2.7425 C 0 0 0 0 0 0 0.1501 -0.2543 1.7023 C 0 0 0 0 0 0 -1.1244 -0.3322 1.1356 N 0 0 0 0 0 0 -1.3478 -1.1804 0.1761 C 0 0 0 0 0 0 -2.9776 -1.3680 -0.6392 S 0 0 0 0 0 0 -3.9721 -0.1307 0.2563 C 0 0 0 0 0 0 -5.4302 -0.0261 -0.1923 C 0 0 0 0 0 0 -6.1686 0.7853 0.3621 O 0 0 0 0 0 0 -5.8400 -0.8354 -1.1828 N 0 0 0 0 0 0 -7.0986 -0.8538 -1.6821 N 0 0 0 0 0 0 -7.3439 -1.6842 -2.6316 C 0 0 0 0 0 0 -8.6738 -1.7943 -3.2526 C 0 0 0 0 0 0 -9.7551 -0.9858 -2.8320 C 0 0 0 0 0 0 -11.0160 -1.1123 -3.4437 C 0 0 0 0 0 0 -11.2002 -2.0467 -4.4770 C 0 0 0 0 0 0 -10.1397 -2.8633 -4.9139 C 0 0 0 0 0 0 -8.8727 -2.7300 -4.2929 C 0 0 0 0 0 0 -10.4244 -3.7479 -5.9342 O 0 0 0 0 0 0 -9.3797 -4.5885 -6.4018 C 0 0 0 0 0 0 -12.4136 -2.1794 -5.0769 O 0 0 0 0 0 0 -0.6938 -6.3187 -4.8701 H 0 0 0 0 0 0 -2.3694 -6.4341 -4.3176 H 0 0 0 0 0 0 -1.9164 -5.2103 -5.5049 H 0 0 0 0 0 0 -0.6591 -3.1679 -4.8177 H 0 0 0 0 0 0 -0.1204 -1.5901 -2.9919 H 0 0 0 0 0 0 -1.2317 -4.5909 -0.0803 H 0 0 0 0 0 0 -1.7683 -6.1632 -1.9114 H 0 0 0 0 0 0 3.2861 -1.6180 1.4938 H 0 0 0 0 0 0 3.6912 0.0119 3.3282 H 0 0 0 0 0 0 1.8383 1.4720 4.1259 H 0 0 0 0 0 0 -0.4121 1.3048 3.0946 H 0 0 0 0 0 0 -3.9593 -0.3657 1.3210 H 0 0 0 0 0 0 -3.5092 0.8498 0.1416 H 0 0 0 0 0 0 -5.1808 -1.4795 -1.5950 H 0 0 0 0 0 0 -6.5539 -2.3385 -3.0044 H 0 0 0 0 0 0 -9.6260 -0.2631 -2.0380 H 0 0 0 0 0 0 -11.8405 -0.4936 -3.1207 H 0 0 0 0 0 0 -8.0397 -3.3406 -4.6042 H 0 0 0 0 0 0 -9.0091 -5.2417 -5.6106 H 0 0 0 0 0 0 -9.7597 -5.2240 -7.2017 H 0 0 0 0 0 0 -8.5517 -4.0067 -6.8090 H 0 0 0 0 0 0 -12.3510 -2.8497 -5.7439 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 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 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 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 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 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 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC01242207 > 30.2357 > 8.18592e-05 > 1 $$$$ ZINC01248565 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.7949 4.9062 -0.1128 C 0 0 0 0 0 0 2.6306 3.6717 0.1785 C 0 0 0 0 0 0 2.5332 3.0565 1.4442 C 0 0 0 0 0 0 3.2988 1.9141 1.7434 C 0 0 0 0 0 0 4.1745 1.3803 0.7816 C 0 0 0 0 0 0 4.2849 1.9887 -0.4818 C 0 0 0 0 0 0 3.5122 3.1315 -0.7944 C 0 0 0 0 0 0 3.6220 3.7063 -2.0994 N 0 0 0 0 0 0 4.5043 4.7317 -2.2670 C 0 0 0 0 0 0 5.1717 5.2266 -1.3532 O 0 0 0 0 0 0 4.6384 5.2760 -3.6591 C 0 0 0 0 0 0 5.5179 6.3410 -3.9535 C 0 0 0 0 0 0 5.6217 6.8249 -5.2721 C 0 0 0 0 0 0 4.8476 6.2449 -6.2954 C 0 0 0 0 0 0 3.9704 5.1829 -6.0015 C 0 0 0 0 0 0 3.8623 4.6946 -4.6834 C 0 0 0 0 0 0 2.9826 3.6432 -4.4148 N 0 0 0 0 0 0 2.8757 3.1932 -3.2000 C 0 0 0 0 0 0 1.7379 1.8372 -2.7294 S 0 0 0 0 0 0 1.0810 1.3361 -4.3536 C 0 0 0 0 0 0 0.1616 0.1152 -4.3206 C 0 0 0 0 0 0 -0.4476 -0.2052 -5.3385 O 0 0 0 0 0 0 0.0625 -0.5548 -3.1616 N 0 0 0 0 0 0 -0.6810 -1.6748 -2.9757 N 0 0 0 0 0 0 -0.8207 -2.1651 -1.7912 C 0 0 0 0 0 0 -0.3768 -1.5394 -0.5304 C 0 0 0 0 0 0 0.2955 -2.3294 0.4250 C 0 0 0 0 0 0 0.7121 -1.7739 1.6595 C 0 0 0 0 0 0 0.4290 -0.4154 1.9185 C 0 0 0 0 0 0 -0.2442 0.3907 0.9806 C 0 0 0 0 0 0 -0.6520 -0.1829 -0.2461 C 0 0 0 0 0 0 -0.4720 1.7031 1.3425 O 0 0 0 0 0 0 -1.0333 2.5750 0.3723 C 0 0 0 0 0 0 0.7951 0.1591 3.0978 O 0 0 0 0 0 0 1.3795 -2.4832 2.6369 O 0 0 0 0 0 0 1.6841 -3.8482 2.3971 C 0 0 0 0 0 0 1.1982 4.7678 -1.0141 H 0 0 0 0 0 0 1.1140 5.1283 0.7091 H 0 0 0 0 0 0 2.4411 5.7735 -0.2528 H 0 0 0 0 0 0 1.8691 3.4567 2.1963 H 0 0 0 0 0 0 3.2158 1.4441 2.7135 H 0 0 0 0 0 0 4.7635 0.5058 1.0172 H 0 0 0 0 0 0 4.9650 1.5723 -1.2109 H 0 0 0 0 0 0 6.1138 6.7859 -3.1684 H 0 0 0 0 0 0 6.2952 7.6394 -5.4973 H 0 0 0 0 0 0 4.9263 6.6145 -7.3075 H 0 0 0 0 0 0 3.3797 4.7440 -6.7930 H 0 0 0 0 0 0 1.9125 1.1117 -5.0222 H 0 0 0 0 0 0 0.5358 2.1721 -4.7926 H 0 0 0 0 0 0 0.5813 -0.2283 -2.3583 H 0 0 0 0 0 0 -1.3124 -3.1351 -1.7072 H 0 0 0 0 0 0 0.4867 -3.3657 0.1915 H 0 0 0 0 0 0 -1.1994 0.3968 -0.9739 H 0 0 0 0 0 0 -2.0465 2.2736 0.1036 H 0 0 0 0 0 0 -1.0880 3.5828 0.7837 H 0 0 0 0 0 0 -0.4179 2.6205 -0.5271 H 0 0 0 0 0 0 0.5174 1.0636 3.0851 H 0 0 0 0 0 0 2.2142 -4.2535 3.2589 H 0 0 0 0 0 0 0.7788 -4.4407 2.2592 H 0 0 0 0 0 0 2.3318 -3.9657 1.5273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 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 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 18 19 1 0 0 0 19 20 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 25 2 0 0 0 25 26 1 0 0 0 25 51 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 35 1 0 0 0 29 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 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 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01248565 > 35.4007 > 0.000174925 > 1 $$$$ ZINC01248566 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.8465 -4.7539 -0.0232 C 0 0 0 0 0 0 -1.2800 -4.0125 1.2302 C 0 0 0 0 0 0 -1.8918 -4.7308 2.2791 C 0 0 0 0 0 0 -2.2911 -4.0721 3.4573 C 0 0 0 0 0 0 -2.0786 -2.6886 3.5978 C 0 0 0 0 0 0 -1.4700 -1.9619 2.5581 C 0 0 0 0 0 0 -1.0711 -2.6149 1.3689 C 0 0 0 0 0 0 -0.4739 -1.8460 0.3211 N 0 0 0 0 0 0 0.8812 -1.7014 0.3392 C 0 0 0 0 0 0 1.6183 -2.1969 1.1977 O 0 0 0 0 0 0 1.4811 -0.8907 -0.7722 C 0 0 0 0 0 0 2.8745 -0.6800 -0.8631 C 0 0 0 0 0 0 3.4037 0.0854 -1.9202 C 0 0 0 0 0 0 2.5413 0.6397 -2.8855 C 0 0 0 0 0 0 1.1516 0.4294 -2.7946 C 0 0 0 0 0 0 0.6163 -0.3360 -1.7386 C 0 0 0 0 0 0 -0.7652 -0.5310 -1.6686 N 0 0 0 0 0 0 -1.2635 -1.2384 -0.6984 C 0 0 0 0 0 0 -3.0575 -1.5576 -0.5082 S 0 0 0 0 0 0 -3.7358 -0.6672 -1.9461 C 0 0 0 0 0 0 -5.2555 -0.7462 -2.0958 C 0 0 0 0 0 0 -5.7890 -0.2157 -3.0681 O 0 0 0 0 0 0 -5.9456 -1.3983 -1.1457 N 0 0 0 0 0 0 -7.2912 -1.5468 -1.1495 N 0 0 0 0 0 0 -7.8172 -2.2002 -0.1758 C 0 0 0 0 0 0 -9.2687 -2.4226 -0.0787 C 0 0 0 0 0 0 -10.1577 -1.9239 -1.0583 C 0 0 0 0 0 0 -11.5499 -2.1486 -0.9468 C 0 0 0 0 0 0 -12.0359 -2.8770 0.1557 C 0 0 0 0 0 0 -11.1696 -3.3855 1.1475 C 0 0 0 0 0 0 -9.7791 -3.1500 1.0179 C 0 0 0 0 0 0 -11.7378 -4.0872 2.1913 O 0 0 0 0 0 0 -10.8895 -4.6083 3.2021 C 0 0 0 0 0 0 -13.3807 -3.0782 0.2375 O 0 0 0 0 0 0 -12.4895 -1.7000 -1.8538 O 0 0 0 0 0 0 -12.0323 -0.9610 -2.9780 C 0 0 0 0 0 0 0.2323 -4.6698 -0.1587 H 0 0 0 0 0 0 -1.0912 -5.8146 0.0366 H 0 0 0 0 0 0 -1.3408 -4.3463 -0.9048 H 0 0 0 0 0 0 -2.0516 -5.7958 2.1905 H 0 0 0 0 0 0 -2.7519 -4.6317 4.2585 H 0 0 0 0 0 0 -2.3759 -2.1855 4.5066 H 0 0 0 0 0 0 -1.3061 -0.9005 2.6791 H 0 0 0 0 0 0 3.5374 -1.1053 -0.1221 H 0 0 0 0 0 0 4.4700 0.2468 -1.9896 H 0 0 0 0 0 0 2.9454 1.2273 -3.6971 H 0 0 0 0 0 0 0.4969 0.8587 -3.5397 H 0 0 0 0 0 0 -3.4531 0.3839 -1.8813 H 0 0 0 0 0 0 -3.2832 -1.0627 -2.8559 H 0 0 0 0 0 0 -5.4462 -1.8142 -0.3727 H 0 0 0 0 0 0 -7.1852 -2.6112 0.6136 H 0 0 0 0 0 0 -9.7540 -1.3691 -1.8921 H 0 0 0 0 0 0 -9.0872 -3.5235 1.7564 H 0 0 0 0 0 0 -10.1780 -5.3274 2.7942 H 0 0 0 0 0 0 -10.3489 -3.8136 3.7179 H 0 0 0 0 0 0 -11.4949 -5.1292 3.9438 H 0 0 0 0 0 0 -13.7900 -2.6670 -0.5103 H 0 0 0 0 0 0 -11.5287 -0.0422 -2.6740 H 0 0 0 0 0 0 -11.3586 -1.5538 -3.5985 H 0 0 0 0 0 0 -12.8851 -0.6794 -3.5955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 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 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 18 19 1 0 0 0 19 20 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 25 2 0 0 0 25 26 1 0 0 0 25 51 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 35 1 0 0 0 29 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 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 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01248566 > 33.7834 > 9.01032e-05 > 1 $$$$ ZINC01249046 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -5.4760 -0.1256 3.7807 C 0 0 0 0 0 0 -5.5625 -1.5747 3.3309 C 0 0 0 0 0 0 -6.7456 -2.2982 3.5919 C 0 0 0 0 0 0 -6.8519 -3.6519 3.2222 C 0 0 0 0 0 0 -5.7687 -4.2953 2.5970 C 0 0 0 0 0 0 -4.5870 -3.5797 2.3294 C 0 0 0 0 0 0 -4.4810 -2.2135 2.6669 C 0 0 0 0 0 0 -3.2806 -1.5592 2.3828 N 0 0 0 0 0 0 -3.1664 -0.6330 1.4807 C 0 0 0 0 0 0 -4.2080 -0.1725 0.4758 C 0 0 0 0 0 0 -5.2984 -0.9629 0.0336 C 0 0 0 0 0 0 -6.2242 -0.4642 -0.9013 C 0 0 0 0 0 0 -6.0581 0.8232 -1.4376 C 0 0 0 0 0 0 -4.9526 1.6019 -1.0524 C 0 0 0 0 0 0 -4.0216 1.1135 -0.1045 C 0 0 0 0 0 0 -2.7985 1.8905 0.2293 C 0 0 0 0 0 0 -1.8417 1.3246 0.8951 N 0 0 0 0 0 0 -1.9719 0.0729 1.3767 N 0 0 0 0 0 0 -1.2094 -0.2852 1.9337 H 0 0 0 0 0 0 -2.5748 3.2907 -0.1678 C 0 0 0 0 0 0 -1.4158 3.6327 -0.8921 C 0 0 0 0 0 0 -1.2140 4.9742 -1.2708 C 0 0 0 0 0 0 -2.1597 5.9690 -0.9297 C 0 0 0 0 0 0 -3.3172 5.6056 -0.1873 C 0 0 0 0 0 0 -3.5223 4.2651 0.1968 C 0 0 0 0 0 0 -4.5925 6.7973 0.2666 S 0 0 0 0 0 0 -5.6279 6.1065 1.0487 O 0 0 0 0 0 0 -3.9654 8.0247 0.7738 O 0 0 0 0 0 0 -5.2966 7.1873 -1.2418 N 0 0 1 0 0 0 -6.1114 6.1779 -1.9071 C 0 0 0 0 0 0 -6.8438 6.8430 -3.0743 C 0 0 1 0 0 0 -6.1309 7.2024 -3.8197 H 0 0 0 0 0 0 -7.9072 5.9738 -3.7414 C 0 0 0 0 0 0 -8.9299 6.9821 -4.2507 C 0 0 0 0 0 0 -8.5054 8.3098 -3.6167 C 0 0 0 0 0 0 -7.5958 7.9435 -2.5899 O 0 0 0 0 0 0 -1.8962 7.4019 -1.3631 C 0 0 0 0 0 0 -5.6411 0.5438 2.9368 H 0 0 0 0 0 0 -6.2230 0.0972 4.5424 H 0 0 0 0 0 0 -4.4959 0.0897 4.2069 H 0 0 0 0 0 0 -7.5769 -1.8184 4.0873 H 0 0 0 0 0 0 -7.7595 -4.1994 3.4307 H 0 0 0 0 0 0 -5.8411 -5.3381 2.3253 H 0 0 0 0 0 0 -3.7576 -4.0807 1.8518 H 0 0 0 0 0 0 -5.4485 -1.9659 0.3958 H 0 0 0 0 0 0 -7.0574 -1.0786 -1.2117 H 0 0 0 0 0 0 -6.7640 1.2014 -2.1629 H 0 0 0 0 0 0 -4.8170 2.5682 -1.5136 H 0 0 0 0 0 0 -0.6882 2.8771 -1.1551 H 0 0 0 0 0 0 -0.3239 5.2350 -1.8255 H 0 0 0 0 0 0 -4.4009 3.9930 0.7640 H 0 0 0 0 0 0 -5.8429 8.0447 -1.1446 H 0 0 0 0 0 0 -5.4820 5.3558 -2.2485 H 0 0 0 0 0 0 -6.8323 5.7715 -1.1956 H 0 0 0 0 0 0 -7.4950 5.3486 -4.5339 H 0 0 0 0 0 0 -8.3794 5.3187 -3.0080 H 0 0 0 0 0 0 -8.9293 7.0531 -5.3389 H 0 0 0 0 0 0 -9.9349 6.7000 -3.9346 H 0 0 0 0 0 0 -7.9901 8.9373 -4.3458 H 0 0 0 0 0 0 -9.3484 8.8751 -3.2179 H 0 0 0 0 0 0 -1.6888 8.0297 -0.4960 H 0 0 0 0 0 0 -1.0367 7.4658 -2.0305 H 0 0 0 0 0 0 -2.7527 7.8181 -1.8927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 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 15 2 0 0 0 10 11 1 0 0 0 11 12 2 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 47 1 0 0 0 14 15 1 0 0 0 14 48 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 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 50 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 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 31 32 1 0 0 0 31 36 1 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC01249046 > 31_R_36_30_33_32 > 32.0406 > 0.000124072 > 1 > 29_R_26_30_52 > 31_R_36_30_33_32 $$$$ ZINC01250393 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.3087 4.4719 -7.3993 C 0 0 0 0 0 0 0.0546 4.4312 -6.7074 C 0 0 0 0 0 0 -0.0680 3.6521 -5.5261 O 0 0 0 0 0 0 1.0483 3.4941 -4.7298 C 0 0 0 0 0 0 2.3215 4.0409 -5.0188 C 0 0 0 0 0 0 3.4013 3.8212 -4.1443 C 0 0 0 0 0 0 3.2191 3.0621 -2.9745 C 0 0 0 0 0 0 1.9509 2.5244 -2.6551 C 0 0 0 0 0 0 0.8769 2.7342 -3.5547 C 0 0 0 0 0 0 -0.3691 2.2277 -3.3241 O 0 0 0 0 0 0 1.7590 1.7284 -1.4214 C 0 0 0 0 0 0 2.1801 2.0400 -0.2412 N 0 0 0 0 0 0 2.7150 3.2682 -0.0276 N 0 0 0 0 0 0 3.3022 3.6689 1.1099 C 0 0 0 0 0 0 3.4348 2.9470 2.0956 O 0 0 0 0 0 0 3.8188 5.1064 1.1577 C 0 0 0 0 0 0 4.0608 5.8808 -0.4759 S 0 0 0 0 0 0 4.5833 7.5689 0.0024 C 0 0 0 0 0 0 4.7317 7.9431 1.2385 N 0 0 0 0 0 0 5.1620 9.2421 1.5183 C 0 0 0 0 0 0 5.3229 9.6409 2.8609 C 0 0 0 0 0 0 5.7613 10.9440 3.1666 C 0 0 0 0 0 0 6.0416 11.8556 2.1307 C 0 0 0 0 0 0 5.8824 11.4626 0.7876 C 0 0 0 0 0 0 5.4427 10.1559 0.4815 C 0 0 0 0 0 0 5.2559 9.7029 -0.9369 C 0 0 0 0 0 0 5.4971 10.4851 -1.8622 O 0 0 0 0 0 0 4.8193 8.4235 -1.1143 N 0 0 0 0 0 0 4.5773 7.9936 -2.4557 C 0 0 0 0 0 0 5.6504 7.5577 -3.2664 C 0 0 0 0 0 0 5.4134 7.1534 -4.5942 C 0 0 0 0 0 0 4.1066 7.1816 -5.1181 C 0 0 0 0 0 0 3.0331 7.6082 -4.3124 C 0 0 0 0 0 0 3.2659 8.0156 -2.9847 C 0 0 0 0 0 0 -1.2641 5.0612 -8.3154 H 0 0 0 0 0 0 -1.6434 3.4684 -7.6633 H 0 0 0 0 0 0 -2.0634 4.9178 -6.7511 H 0 0 0 0 0 0 0.3726 5.4464 -6.4642 H 0 0 0 0 0 0 0.7939 3.9918 -7.3791 H 0 0 0 0 0 0 2.4984 4.6290 -5.9060 H 0 0 0 0 0 0 4.3732 4.2361 -4.3719 H 0 0 0 0 0 0 4.0645 2.8859 -2.3240 H 0 0 0 0 0 0 -0.9341 2.4870 -4.0406 H 0 0 0 0 0 0 1.2021 0.7967 -1.5277 H 0 0 0 0 0 0 2.6557 3.9109 -0.8043 H 0 0 0 0 0 0 3.1110 5.6998 1.7368 H 0 0 0 0 0 0 4.7645 5.1184 1.7006 H 0 0 0 0 0 0 5.1115 8.9469 3.6621 H 0 0 0 0 0 0 5.8830 11.2435 4.1975 H 0 0 0 0 0 0 6.3780 12.8555 2.3650 H 0 0 0 0 0 0 6.0967 12.1636 -0.0073 H 0 0 0 0 0 0 6.6592 7.5474 -2.8784 H 0 0 0 0 0 0 6.2379 6.8331 -5.2147 H 0 0 0 0 0 0 3.9291 6.8813 -6.1405 H 0 0 0 0 0 0 2.0310 7.6330 -4.7155 H 0 0 0 0 0 0 2.4372 8.3547 -2.3793 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 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 18 28 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 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 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC01250393 > 41.8881 > 9.73285e-05 > 1 $$$$ ZINC01250394 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -13.9526 -2.9494 -4.7146 C 0 0 0 0 0 0 -12.7333 -3.7722 -5.1335 C 0 0 0 0 0 0 -11.6044 -3.2827 -4.4272 O 0 0 0 0 0 0 -10.3753 -3.8741 -4.6413 C 0 0 0 0 0 0 -10.1733 -4.9535 -5.5353 C 0 0 0 0 0 0 -8.8933 -5.5078 -5.7045 C 0 0 0 0 0 0 -7.8020 -4.9920 -4.9844 C 0 0 0 0 0 0 -7.9714 -3.9163 -4.0856 C 0 0 0 0 0 0 -9.2725 -3.3587 -3.9188 C 0 0 0 0 0 0 -9.5048 -2.3150 -3.0635 O 0 0 0 0 0 0 -6.7619 -3.4453 -3.3756 C 0 0 0 0 0 0 -6.7709 -2.4764 -2.5307 N 0 0 0 0 0 0 -5.5963 -2.1412 -1.9481 N 0 0 0 0 0 0 -5.4596 -1.1523 -1.0498 C 0 0 0 0 0 0 -6.4018 -0.4580 -0.6750 O 0 0 0 0 0 0 -4.0659 -0.8909 -0.4776 C 0 0 0 0 0 0 -2.7553 -1.9866 -1.1126 S 0 0 0 0 0 0 -1.2917 -1.3612 -0.2050 C 0 0 0 0 0 0 -1.3461 -0.3769 0.6423 N 0 0 0 0 0 0 -0.1805 0.0373 1.2917 C 0 0 0 0 0 0 -0.2454 1.1054 2.2096 C 0 0 0 0 0 0 0.9166 1.5402 2.8762 C 0 0 0 0 0 0 2.1506 0.9088 2.6284 C 0 0 0 0 0 0 2.2214 -0.1587 1.7124 C 0 0 0 0 0 0 1.0561 -0.5944 1.0442 C 0 0 0 0 0 0 1.0926 -1.7283 0.0617 C 0 0 0 0 0 0 2.1633 -2.2980 -0.1725 O 0 0 0 0 0 0 -0.0922 -2.0626 -0.5226 N 0 0 0 0 0 0 -0.0831 -3.1387 -1.4613 C 0 0 0 0 0 0 -0.3060 -4.4643 -1.0235 C 0 0 0 0 0 0 -0.3120 -5.5219 -1.9533 C 0 0 0 0 0 0 -0.0942 -5.2614 -3.3201 C 0 0 0 0 0 0 0.1332 -3.9427 -3.7593 C 0 0 0 0 0 0 0.1402 -2.8818 -2.8334 C 0 0 0 0 0 0 -14.8508 -3.2870 -5.2313 H 0 0 0 0 0 0 -14.1282 -3.0340 -3.6420 H 0 0 0 0 0 0 -13.8068 -1.8940 -4.9458 H 0 0 0 0 0 0 -12.5801 -3.6784 -6.2096 H 0 0 0 0 0 0 -12.9031 -4.8242 -4.8992 H 0 0 0 0 0 0 -10.9871 -5.3750 -6.1045 H 0 0 0 0 0 0 -8.7497 -6.3314 -6.3892 H 0 0 0 0 0 0 -6.8273 -5.4349 -5.1314 H 0 0 0 0 0 0 -8.7123 -2.0319 -2.6207 H 0 0 0 0 0 0 -5.8241 -3.9592 -3.5938 H 0 0 0 0 0 0 -4.7845 -2.6784 -2.2177 H 0 0 0 0 0 0 -4.1189 -0.9893 0.6070 H 0 0 0 0 0 0 -3.7992 0.1448 -0.6900 H 0 0 0 0 0 0 -1.1884 1.5957 2.4059 H 0 0 0 0 0 0 0.8604 2.3592 3.5785 H 0 0 0 0 0 0 3.0424 1.2422 3.1397 H 0 0 0 0 0 0 3.1694 -0.6431 1.5226 H 0 0 0 0 0 0 -0.4672 -4.6750 0.0242 H 0 0 0 0 0 0 -0.4764 -6.5352 -1.6163 H 0 0 0 0 0 0 -0.0918 -6.0752 -4.0310 H 0 0 0 0 0 0 0.3101 -3.7456 -4.8068 H 0 0 0 0 0 0 0.3224 -1.8741 -3.1791 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 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 18 28 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 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 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC01250394 > 45.3123 > 0.000113666 > 1 $$$$ ZINC01252178 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.5140 -1.9372 -3.5036 C 0 0 0 0 0 0 -2.1650 -1.7722 -2.0388 C 0 0 0 0 0 0 -2.2536 -0.5083 -1.4194 C 0 0 0 0 0 0 -1.8911 -0.3560 -0.0672 C 0 0 0 0 0 0 -1.4459 -1.4715 0.6799 C 0 0 0 0 0 0 -1.3808 -2.7409 0.0609 C 0 0 0 0 0 0 -1.7360 -2.8879 -1.2929 C 0 0 0 0 0 0 -1.0191 -1.3131 2.0362 N 0 0 0 0 0 0 0.3258 -1.3139 2.2687 C 0 0 0 0 0 0 1.1801 -1.4913 1.3942 O 0 0 0 0 0 0 0.7631 -1.0829 3.6854 C 0 0 0 0 0 0 2.1295 -1.0558 4.0418 C 0 0 0 0 0 0 2.5041 -0.8315 5.3808 C 0 0 0 0 0 0 1.5142 -0.6343 6.3627 C 0 0 0 0 0 0 0.1517 -0.6616 6.0067 C 0 0 0 0 0 0 -0.2282 -0.8857 4.6677 C 0 0 0 0 0 0 -1.5843 -0.9139 4.3377 N 0 0 0 0 0 0 -1.9436 -1.1213 3.1054 C 0 0 0 0 0 0 -3.6999 -1.2124 2.5895 S 0 0 0 0 0 0 -4.5350 -0.9376 4.1877 C 0 0 0 0 0 0 -6.0519 -0.7867 4.1060 C 0 0 0 0 0 0 -6.7400 -1.0752 5.0825 O 0 0 0 0 0 0 -6.5632 -0.3215 2.9564 N 0 0 0 0 0 0 -7.8754 -0.0286 2.7608 N 0 0 0 0 0 0 -8.2876 0.3043 1.5857 C 0 0 0 0 0 0 -7.4861 0.2463 0.3512 C 0 0 0 0 0 0 -7.4226 1.3779 -0.4876 C 0 0 0 0 0 0 -6.6587 1.3491 -1.6799 C 0 0 0 0 0 0 -5.9777 0.1588 -2.0159 C 0 0 0 0 0 0 -6.0443 -0.9869 -1.2008 C 0 0 0 0 0 0 -6.8052 -0.9364 -0.0114 C 0 0 0 0 0 0 -5.3572 -2.0996 -1.6390 O 0 0 0 0 0 0 -5.2400 -3.2041 -0.7539 C 0 0 0 0 0 0 -5.2256 0.0802 -3.1475 O 0 0 0 0 0 0 -6.5339 2.4199 -2.5409 O 0 0 0 0 0 0 -7.2234 3.6216 -2.2339 C 0 0 0 0 0 0 -1.7021 -2.4402 -4.0298 H 0 0 0 0 0 0 -3.4170 -2.5377 -3.6144 H 0 0 0 0 0 0 -2.6772 -0.9729 -3.9861 H 0 0 0 0 0 0 -2.5837 0.3540 -1.9822 H 0 0 0 0 0 0 -1.9376 0.6243 0.3847 H 0 0 0 0 0 0 -1.0277 -3.6005 0.6126 H 0 0 0 0 0 0 -1.6607 -3.8584 -1.7619 H 0 0 0 0 0 0 2.8904 -1.2058 3.2882 H 0 0 0 0 0 0 3.5496 -0.8106 5.6533 H 0 0 0 0 0 0 1.7994 -0.4624 7.3904 H 0 0 0 0 0 0 -0.6016 -0.5108 6.7668 H 0 0 0 0 0 0 -4.2978 -1.7644 4.8582 H 0 0 0 0 0 0 -4.1419 -0.0317 4.6495 H 0 0 0 0 0 0 -5.9468 -0.1395 2.1775 H 0 0 0 0 0 0 -9.3144 0.6600 1.4914 H 0 0 0 0 0 0 -7.9593 2.2669 -0.1930 H 0 0 0 0 0 0 -6.8932 -1.8008 0.6301 H 0 0 0 0 0 0 -4.7724 -2.9127 0.1875 H 0 0 0 0 0 0 -6.2097 -3.6606 -0.5523 H 0 0 0 0 0 0 -4.6077 -3.9649 -1.2115 H 0 0 0 0 0 0 -4.8393 -0.7838 -3.1747 H 0 0 0 0 0 0 -8.3020 3.4642 -2.1955 H 0 0 0 0 0 0 -6.8838 4.0461 -1.2883 H 0 0 0 0 0 0 -7.0260 4.3569 -3.0141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 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 18 19 1 0 0 0 19 20 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 25 2 0 0 0 25 26 1 0 0 0 25 51 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 35 1 0 0 0 29 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 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 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01252178 > 36.2775 > 9.06421e-05 > 1 $$$$ ZINC01252179 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.4935 1.7041 2.6920 C 0 0 0 0 0 0 -3.0210 0.4605 1.9679 C 0 0 0 0 0 0 -3.8577 -0.1689 1.0237 C 0 0 0 0 0 0 -3.4252 -1.3319 0.3586 C 0 0 0 0 0 0 -2.1490 -1.8724 0.6347 C 0 0 0 0 0 0 -1.3141 -1.2446 1.5865 C 0 0 0 0 0 0 -1.7503 -0.0817 2.2494 C 0 0 0 0 0 0 -1.7008 -3.0408 -0.0528 N 0 0 0 0 0 0 -1.9795 -4.2490 0.5123 C 0 0 0 0 0 0 -2.5921 -4.3900 1.5756 O 0 0 0 0 0 0 -1.4972 -5.4606 -0.2307 C 0 0 0 0 0 0 -1.7271 -6.7657 0.2572 C 0 0 0 0 0 0 -1.2603 -7.8805 -0.4660 C 0 0 0 0 0 0 -0.5646 -7.6911 -1.6756 C 0 0 0 0 0 0 -0.3355 -6.3893 -2.1620 C 0 0 0 0 0 0 -0.8005 -5.2697 -1.4423 C 0 0 0 0 0 0 -0.5616 -3.9879 -1.9440 N 0 0 0 0 0 0 -0.9883 -2.9523 -1.2841 C 0 0 0 0 0 0 -0.7322 -1.2278 -1.8471 S 0 0 0 0 0 0 0.1827 -1.4890 -3.4014 C 0 0 0 0 0 0 0.5643 -0.2105 -4.1485 C 0 0 0 0 0 0 1.1836 -0.2984 -5.2069 O 0 0 0 0 0 0 0.2009 0.9638 -3.6071 N 0 0 0 0 0 0 0.4707 2.1712 -4.1568 N 0 0 0 0 0 0 0.0609 3.2133 -3.5263 C 0 0 0 0 0 0 0.2983 4.5751 -4.0313 C 0 0 0 0 0 0 0.9929 4.8014 -5.2417 C 0 0 0 0 0 0 1.2108 6.1183 -5.7100 C 0 0 0 0 0 0 0.7247 7.2001 -4.9512 C 0 0 0 0 0 0 0.0282 7.0012 -3.7395 C 0 0 0 0 0 0 -0.1798 5.6752 -3.2876 C 0 0 0 0 0 0 -0.4105 8.1225 -3.0650 O 0 0 0 0 0 0 -1.1132 7.9505 -1.8446 C 0 0 0 0 0 0 0.9489 8.4570 -5.4261 O 0 0 0 0 0 0 1.8771 6.4327 -6.8779 O 0 0 0 0 0 0 2.3805 5.3639 -7.6674 C 0 0 0 0 0 0 -4.0154 1.4279 3.6086 H 0 0 0 0 0 0 -2.6524 2.3457 2.9559 H 0 0 0 0 0 0 -4.1763 2.2828 2.0693 H 0 0 0 0 0 0 -4.8381 0.2326 0.8112 H 0 0 0 0 0 0 -4.0780 -1.8087 -0.3587 H 0 0 0 0 0 0 -0.3405 -1.6541 1.8151 H 0 0 0 0 0 0 -1.1077 0.3869 2.9809 H 0 0 0 0 0 0 -2.2612 -6.9119 1.1860 H 0 0 0 0 0 0 -1.4362 -8.8792 -0.0926 H 0 0 0 0 0 0 -0.2058 -8.5450 -2.2317 H 0 0 0 0 0 0 0.1993 -6.2531 -3.0912 H 0 0 0 0 0 0 -0.4177 -2.1076 -4.0690 H 0 0 0 0 0 0 1.0961 -2.0449 -3.1885 H 0 0 0 0 0 0 -0.3069 0.9669 -2.7342 H 0 0 0 0 0 0 -0.4820 3.1067 -2.5854 H 0 0 0 0 0 0 1.3533 3.9508 -5.8008 H 0 0 0 0 0 0 -0.7078 5.4850 -2.3663 H 0 0 0 0 0 0 -1.3847 8.9285 -1.4473 H 0 0 0 0 0 0 -2.0356 7.3873 -1.9914 H 0 0 0 0 0 0 -0.4966 7.4509 -1.0963 H 0 0 0 0 0 0 1.4257 8.3875 -6.2408 H 0 0 0 0 0 0 1.5783 4.7103 -8.0130 H 0 0 0 0 0 0 2.8765 5.7695 -8.5491 H 0 0 0 0 0 0 3.1160 4.7739 -7.1186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 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 18 19 1 0 0 0 19 20 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 25 2 0 0 0 25 26 1 0 0 0 25 51 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 35 1 0 0 0 29 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 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 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01252179 > 35.014 > 8.22272e-05 > 1 $$$$ ZINC01253007 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -13.9407 -3.0895 -4.5486 C 0 0 0 0 0 0 -12.7046 -3.8906 -4.9602 C 0 0 0 0 0 0 -11.5873 -3.3766 -4.2527 O 0 0 0 0 0 0 -10.3464 -3.9445 -4.4615 C 0 0 0 0 0 0 -10.1212 -5.0242 -5.3496 C 0 0 0 0 0 0 -8.8301 -5.5541 -5.5134 C 0 0 0 0 0 0 -7.7507 -5.0131 -4.7938 C 0 0 0 0 0 0 -7.9433 -3.9363 -3.9010 C 0 0 0 0 0 0 -9.2554 -3.4038 -3.7395 C 0 0 0 0 0 0 -9.5099 -2.3608 -2.8898 O 0 0 0 0 0 0 -6.7447 -3.4379 -3.1911 C 0 0 0 0 0 0 -6.7731 -2.4610 -2.3560 N 0 0 0 0 0 0 -5.6061 -2.1017 -1.7724 N 0 0 0 0 0 0 -5.4892 -1.1084 -0.8762 C 0 0 0 0 0 0 -6.4436 -0.4284 -0.5062 O 0 0 0 0 0 0 -4.0995 -0.8176 -0.3086 C 0 0 0 0 0 0 -2.8318 -2.0614 -0.7159 S 0 0 0 0 0 0 -1.3532 -1.3540 0.1028 C 0 0 0 0 0 0 -1.3745 -0.2419 0.7754 N 0 0 0 0 0 0 -0.2042 0.2153 1.3862 C 0 0 0 0 0 0 -0.2329 1.4221 2.1143 C 0 0 0 0 0 0 0.9338 1.9006 2.7419 C 0 0 0 0 0 0 2.1361 1.1740 2.6450 C 0 0 0 0 0 0 2.1707 -0.0323 1.9190 C 0 0 0 0 0 0 1.0008 -0.5116 1.2897 C 0 0 0 0 0 0 1.0002 -1.7906 0.5047 C 0 0 0 0 0 0 2.0410 -2.4489 0.4094 O 0 0 0 0 0 0 -0.1832 -2.1507 -0.0671 N 0 0 0 0 0 0 -0.1989 -3.3412 -0.8560 C 0 0 0 0 0 0 -0.3812 -4.5993 -0.2410 C 0 0 0 0 0 0 -0.4194 -5.7708 -1.0215 C 0 0 0 0 0 0 -0.2747 -5.7011 -2.4296 C 0 0 0 0 0 0 -0.0876 -4.4418 -3.0330 C 0 0 0 0 0 0 -0.0454 -3.2676 -2.2579 C 0 0 0 0 0 0 -0.3066 -6.7937 -3.2676 O 0 0 0 0 0 0 -0.3923 -8.0843 -2.6813 C 0 0 0 0 0 0 -14.8306 -3.4465 -5.0664 H 0 0 0 0 0 0 -14.1179 -3.1728 -3.4761 H 0 0 0 0 0 0 -13.8143 -2.0325 -4.7840 H 0 0 0 0 0 0 -12.5499 -3.7986 -6.0363 H 0 0 0 0 0 0 -12.8549 -4.9446 -4.7219 H 0 0 0 0 0 0 -10.9253 -5.4647 -5.9182 H 0 0 0 0 0 0 -8.6688 -6.3780 -6.1936 H 0 0 0 0 0 0 -6.7671 -5.4373 -4.9367 H 0 0 0 0 0 0 -8.7236 -2.0588 -2.4485 H 0 0 0 0 0 0 -5.7977 -3.9384 -3.4008 H 0 0 0 0 0 0 -4.7862 -2.6311 -2.0324 H 0 0 0 0 0 0 -4.1817 -0.7355 0.7756 H 0 0 0 0 0 0 -3.7783 0.1566 -0.6780 H 0 0 0 0 0 0 -1.1516 1.9857 2.1948 H 0 0 0 0 0 0 0.9052 2.8261 3.2985 H 0 0 0 0 0 0 3.0313 1.5410 3.1265 H 0 0 0 0 0 0 3.0947 -0.5892 1.8444 H 0 0 0 0 0 0 -0.4899 -4.6720 0.8317 H 0 0 0 0 0 0 -0.5600 -6.7126 -0.5140 H 0 0 0 0 0 0 0.0313 -4.3801 -4.1049 H 0 0 0 0 0 0 0.1054 -2.3147 -2.7446 H 0 0 0 0 0 0 0.4459 -8.2738 -2.0091 H 0 0 0 0 0 0 -1.3290 -8.2135 -2.1376 H 0 0 0 0 0 0 -0.3610 -8.8391 -3.4670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 44 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 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 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 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 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01253007 > 44.6424 > 8.24201e-05 > 1 $$$$ ZINC01253777 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.3363 4.8674 3.0564 C 0 0 0 0 0 0 0.7821 3.8595 1.9959 C 0 0 0 0 0 0 0.9425 2.5951 2.6223 O 0 0 0 0 0 0 1.3423 1.5270 1.8455 C 0 0 0 0 0 0 1.6097 1.5949 0.4555 C 0 0 0 0 0 0 2.0037 0.4420 -0.2585 C 0 0 0 0 0 0 2.1563 -0.7834 0.4293 C 0 0 0 0 0 0 1.8945 -0.8581 1.8091 C 0 0 0 0 0 0 1.4874 0.2927 2.5063 C 0 0 0 0 0 0 1.2306 0.2374 3.8408 O 0 0 0 0 0 0 2.2794 0.5556 -1.7034 C 0 0 0 0 0 0 1.8458 -0.2346 -2.6254 N 0 0 0 0 0 0 0.9653 -1.2203 -2.3154 N 0 0 0 0 0 0 0.5003 -2.1287 -3.1874 C 0 0 0 0 0 0 0.8352 -2.1617 -4.3695 O 0 0 0 0 0 0 -0.5074 -3.1529 -2.6676 C 0 0 0 0 0 0 -0.5169 -3.3616 -0.8573 S 0 0 0 0 0 0 -1.8760 -4.5721 -0.6458 C 0 0 0 0 0 0 -2.5421 -5.0726 -1.6438 N 0 0 0 0 0 0 -3.5463 -6.0123 -1.3997 C 0 0 0 0 0 0 -4.2633 -6.5531 -2.4864 C 0 0 0 0 0 0 -5.2764 -7.5062 -2.2647 C 0 0 0 0 0 0 -5.5777 -7.9240 -0.9542 C 0 0 0 0 0 0 -4.8645 -7.3870 0.1352 C 0 0 0 0 0 0 -3.8489 -6.4313 -0.0876 C 0 0 0 0 0 0 -3.0716 -5.8332 1.0484 C 0 0 0 0 0 0 -3.3180 -6.1864 2.2062 O 0 0 0 0 0 0 -2.1211 -4.9142 0.7164 N 0 0 0 0 0 0 -1.4093 -4.2883 1.7852 C 0 0 0 0 0 0 -0.3134 -4.9460 2.3896 C 0 0 0 0 0 0 0.3926 -4.3240 3.4372 C 0 0 0 0 0 0 0.0079 -3.0457 3.8850 C 0 0 0 0 0 0 -1.0834 -2.3875 3.2870 C 0 0 0 0 0 0 -1.7947 -3.0064 2.2417 C 0 0 0 0 0 0 1.0769 4.9514 3.8519 H 0 0 0 0 0 0 0.1994 5.8573 2.6210 H 0 0 0 0 0 0 -0.6093 4.5671 3.5085 H 0 0 0 0 0 0 1.7231 4.1873 1.5512 H 0 0 0 0 0 0 0.0310 3.8019 1.2064 H 0 0 0 0 0 0 1.5093 2.5240 -0.0846 H 0 0 0 0 0 0 2.4887 -1.6699 -0.0928 H 0 0 0 0 0 0 2.0101 -1.7957 2.3332 H 0 0 0 0 0 0 0.9954 1.1065 4.1385 H 0 0 0 0 0 0 2.9007 1.3954 -2.0169 H 0 0 0 0 0 0 0.6582 -1.2547 -1.3535 H 0 0 0 0 0 0 -1.4999 -2.8483 -3.0004 H 0 0 0 0 0 0 -0.2965 -4.1157 -3.1343 H 0 0 0 0 0 0 -4.0373 -6.2392 -3.4956 H 0 0 0 0 0 0 -5.8220 -7.9173 -3.1016 H 0 0 0 0 0 0 -6.3547 -8.6554 -0.7836 H 0 0 0 0 0 0 -5.0971 -7.7076 1.1414 H 0 0 0 0 0 0 -0.0151 -5.9304 2.0579 H 0 0 0 0 0 0 1.2279 -4.8286 3.9007 H 0 0 0 0 0 0 0.5526 -2.5622 4.6839 H 0 0 0 0 0 0 -1.3694 -1.4046 3.6329 H 0 0 0 0 0 0 -2.6343 -2.4940 1.7944 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 11 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 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 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 18 28 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 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 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC01253777 > 31.7944 > 0.000109245 > 1 $$$$ ZINC01253778 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -10.6636 -2.9841 -8.0188 C 0 0 0 0 0 0 -10.0092 -2.5347 -6.7115 C 0 0 0 0 0 0 -11.0148 -1.9770 -5.8787 O 0 0 0 0 0 0 -10.6462 -1.5014 -4.6364 C 0 0 0 0 0 0 -9.3263 -1.5269 -4.1210 C 0 0 0 0 0 0 -9.0443 -1.0153 -2.8341 C 0 0 0 0 0 0 -10.0954 -0.4737 -2.0583 C 0 0 0 0 0 0 -11.4084 -0.4450 -2.5634 C 0 0 0 0 0 0 -11.6749 -0.9571 -3.8446 C 0 0 0 0 0 0 -12.9390 -0.9362 -4.3460 O 0 0 0 0 0 0 -7.6614 -1.0588 -2.3324 C 0 0 0 0 0 0 -7.3399 -0.6102 -1.1719 N 0 0 0 0 0 0 -6.0381 -0.6996 -0.8098 N 0 0 0 0 0 0 -5.5491 -0.2758 0.3672 C 0 0 0 0 0 0 -6.2462 0.2400 1.2383 O 0 0 0 0 0 0 -4.0513 -0.4499 0.6215 C 0 0 0 0 0 0 -3.1227 -1.2264 -0.7412 S 0 0 0 0 0 0 -1.4247 -1.2482 -0.0536 C 0 0 0 0 0 0 -1.1272 -0.7870 1.1248 N 0 0 0 0 0 0 0.1951 -0.8429 1.5722 C 0 0 0 0 0 0 0.5118 -0.3411 2.8510 C 0 0 0 0 0 0 1.8380 -0.3868 3.3231 C 0 0 0 0 0 0 2.8553 -0.9350 2.5184 C 0 0 0 0 0 0 2.5447 -1.4377 1.2400 C 0 0 0 0 0 0 1.2149 -1.3917 0.7669 C 0 0 0 0 0 0 0.8460 -1.9175 -0.5894 C 0 0 0 0 0 0 1.7209 -2.4031 -1.3138 O 0 0 0 0 0 0 -0.4671 -1.8211 -0.9406 N 0 0 0 0 0 0 -0.8427 -2.3146 -2.2269 C 0 0 0 0 0 0 -1.2435 -3.6615 -2.3811 C 0 0 0 0 0 0 -1.6277 -4.1419 -3.6477 C 0 0 0 0 0 0 -1.6115 -3.2824 -4.7634 C 0 0 0 0 0 0 -1.2081 -1.9413 -4.6146 C 0 0 0 0 0 0 -0.8231 -1.4562 -3.3500 C 0 0 0 0 0 0 -11.1305 -2.1429 -8.5316 H 0 0 0 0 0 0 -9.9278 -3.4211 -8.6941 H 0 0 0 0 0 0 -11.4338 -3.7330 -7.8331 H 0 0 0 0 0 0 -9.2361 -1.7945 -6.9241 H 0 0 0 0 0 0 -9.5405 -3.3905 -6.2230 H 0 0 0 0 0 0 -8.5156 -1.9372 -4.7024 H 0 0 0 0 0 0 -9.9030 -0.0766 -1.0711 H 0 0 0 0 0 0 -12.2099 -0.0308 -1.9690 H 0 0 0 0 0 0 -12.9261 -1.3195 -5.2128 H 0 0 0 0 0 0 -6.8988 -1.4903 -2.9831 H 0 0 0 0 0 0 -5.4097 -1.1149 -1.4820 H 0 0 0 0 0 0 -3.9267 -1.0484 1.5244 H 0 0 0 0 0 0 -3.6250 0.5318 0.8296 H 0 0 0 0 0 0 -0.2627 0.0813 3.4753 H 0 0 0 0 0 0 2.0743 -0.0007 4.3041 H 0 0 0 0 0 0 3.8729 -0.9702 2.8805 H 0 0 0 0 0 0 3.3264 -1.8585 0.6226 H 0 0 0 0 0 0 -1.2526 -4.3304 -1.5322 H 0 0 0 0 0 0 -1.9278 -5.1732 -3.7650 H 0 0 0 0 0 0 -1.8993 -3.6549 -5.7360 H 0 0 0 0 0 0 -1.1866 -1.2856 -5.4731 H 0 0 0 0 0 0 -0.5084 -0.4273 -3.2471 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 11 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 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 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 18 28 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 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 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC01253778 > 30.1028 > 0.000122276 > 1 $$$$ ZINC01270478 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.3875 4.2386 3.1624 C 0 0 0 0 0 0 0.8490 3.3176 2.0319 C 0 0 0 0 0 0 1.0244 2.0127 2.5640 O 0 0 0 0 0 0 1.4455 1.0112 1.7133 C 0 0 0 0 0 0 1.7120 1.1844 0.3323 C 0 0 0 0 0 0 2.1222 0.0915 -0.4616 C 0 0 0 0 0 0 2.2983 -1.1775 0.1345 C 0 0 0 0 0 0 2.0440 -1.3547 1.5062 C 0 0 0 0 0 0 1.6115 -0.2658 2.2827 C 0 0 0 0 0 0 1.3454 -0.4268 3.6063 O 0 0 0 0 0 0 2.3745 0.2991 -1.8989 C 0 0 0 0 0 0 1.8473 -0.3829 -2.8577 N 0 0 0 0 0 0 0.9052 -1.3185 -2.5734 N 0 0 0 0 0 0 0.3020 -2.0985 -3.4835 C 0 0 0 0 0 0 0.5571 -2.0593 -4.6851 O 0 0 0 0 0 0 -0.7706 -3.0574 -2.9721 C 0 0 0 0 0 0 -0.4831 -3.6587 -1.2771 S 0 0 0 0 0 0 -2.0051 -4.6345 -0.9805 C 0 0 0 0 0 0 -2.9609 -4.7452 -1.8548 N 0 0 0 0 0 0 -4.0921 -5.5046 -1.5460 C 0 0 0 0 0 0 -5.1255 -5.6204 -2.4979 C 0 0 0 0 0 0 -6.2758 -6.3797 -2.2080 C 0 0 0 0 0 0 -6.3989 -7.0276 -0.9639 C 0 0 0 0 0 0 -5.3695 -6.9157 -0.0093 C 0 0 0 0 0 0 -4.2162 -6.1544 -0.3003 C 0 0 0 0 0 0 -3.0982 -6.0139 0.6909 C 0 0 0 0 0 0 -3.1816 -6.5765 1.7874 O 0 0 0 0 0 0 -2.0357 -5.2540 0.3030 N 0 0 0 0 0 0 -0.9563 -5.1122 1.2265 C 0 0 0 0 0 0 0.1109 -6.0370 1.2169 C 0 0 0 0 0 0 1.1860 -5.8874 2.1137 C 0 0 0 0 0 0 1.2079 -4.8112 3.0351 C 0 0 0 0 0 0 0.1341 -3.8990 3.0425 C 0 0 0 0 0 0 -0.9428 -4.0423 2.1479 C 0 0 0 0 0 0 2.2244 -4.5824 3.9355 O 0 0 0 0 0 0 3.3051 -5.5019 3.9758 C 0 0 0 0 0 0 0.2387 5.2562 2.8009 H 0 0 0 0 0 0 -0.5550 3.8936 3.5880 H 0 0 0 0 0 0 1.1252 4.2731 3.9645 H 0 0 0 0 0 0 1.7867 3.6894 1.6157 H 0 0 0 0 0 0 0.1006 3.3087 1.2379 H 0 0 0 0 0 0 1.5924 2.1471 -0.1411 H 0 0 0 0 0 0 2.6376 -2.0185 -0.4545 H 0 0 0 0 0 0 2.1836 -2.3232 1.9643 H 0 0 0 0 0 0 1.0948 0.4109 3.9724 H 0 0 0 0 0 0 3.0554 1.1075 -2.1683 H 0 0 0 0 0 0 0.6584 -1.4139 -1.5985 H 0 0 0 0 0 0 -1.7309 -2.5436 -3.0176 H 0 0 0 0 0 0 -0.8330 -3.9122 -3.6465 H 0 0 0 0 0 0 -5.0391 -5.1267 -3.4554 H 0 0 0 0 0 0 -7.0642 -6.4649 -2.9417 H 0 0 0 0 0 0 -7.2813 -7.6105 -0.7412 H 0 0 0 0 0 0 -5.4644 -7.4140 0.9457 H 0 0 0 0 0 0 0.1096 -6.8654 0.5232 H 0 0 0 0 0 0 1.9829 -6.6137 2.0747 H 0 0 0 0 0 0 0.1455 -3.0731 3.7402 H 0 0 0 0 0 0 -1.7529 -3.3281 2.1753 H 0 0 0 0 0 0 4.0116 -5.1920 4.7457 H 0 0 0 0 0 0 2.9640 -6.5072 4.2269 H 0 0 0 0 0 0 3.8420 -5.5274 3.0267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 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 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 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 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01270478 > 31.625 > 0.000113583 > 1 $$$$ ZINC01270479 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -10.4225 -3.9392 -7.4533 C 0 0 0 0 0 0 -9.7790 -3.2570 -6.2451 C 0 0 0 0 0 0 -10.7800 -2.5098 -5.5698 O 0 0 0 0 0 0 -10.4190 -1.8036 -4.4402 C 0 0 0 0 0 0 -9.1124 -1.7697 -3.8925 C 0 0 0 0 0 0 -8.8371 -1.0158 -2.7291 C 0 0 0 0 0 0 -9.8814 -0.2903 -2.1104 C 0 0 0 0 0 0 -11.1814 -0.3194 -2.6483 C 0 0 0 0 0 0 -11.4413 -1.0731 -3.8055 C 0 0 0 0 0 0 -12.6927 -1.1108 -4.3370 O 0 0 0 0 0 0 -7.4679 -1.0050 -2.1897 C 0 0 0 0 0 0 -7.1507 -0.3370 -1.1386 N 0 0 0 0 0 0 -5.8611 -0.3996 -0.7305 N 0 0 0 0 0 0 -5.3770 0.2316 0.3518 C 0 0 0 0 0 0 -6.0665 0.9391 1.0831 O 0 0 0 0 0 0 -3.8911 0.0592 0.6688 C 0 0 0 0 0 0 -3.0491 -1.2380 -0.2949 S 0 0 0 0 0 0 -1.3355 -1.1083 0.3398 C 0 0 0 0 0 0 -0.9773 -0.2603 1.2576 N 0 0 0 0 0 0 0.3482 -0.2432 1.6989 C 0 0 0 0 0 0 0.7313 0.6786 2.6943 C 0 0 0 0 0 0 2.0610 0.7116 3.1576 C 0 0 0 0 0 0 3.0153 -0.1779 2.6277 C 0 0 0 0 0 0 2.6384 -1.1010 1.6330 C 0 0 0 0 0 0 1.3051 -1.1337 1.1687 C 0 0 0 0 0 0 0.8674 -2.1004 0.1076 C 0 0 0 0 0 0 1.6846 -2.8945 -0.3694 O 0 0 0 0 0 0 -0.4404 -2.0357 -0.2696 N 0 0 0 0 0 0 -0.8711 -2.9158 -1.3090 C 0 0 0 0 0 0 -1.2670 -4.2365 -1.0037 C 0 0 0 0 0 0 -1.7137 -5.0966 -2.0254 C 0 0 0 0 0 0 -1.7701 -4.6481 -3.3686 C 0 0 0 0 0 0 -1.3675 -3.3306 -3.6637 C 0 0 0 0 0 0 -0.9170 -2.4673 -2.6474 C 0 0 0 0 0 0 -2.2001 -5.4189 -4.4261 O 0 0 0 0 0 0 -2.5108 -6.7821 -4.1773 C 0 0 0 0 0 0 -11.2243 -4.6094 -7.1427 H 0 0 0 0 0 0 -10.8462 -3.2038 -8.1376 H 0 0 0 0 0 0 -9.6897 -4.5273 -8.0060 H 0 0 0 0 0 0 -8.9741 -2.6009 -6.5802 H 0 0 0 0 0 0 -9.3535 -4.0116 -5.5816 H 0 0 0 0 0 0 -8.3068 -2.3185 -4.3545 H 0 0 0 0 0 0 -9.6938 0.2933 -1.2196 H 0 0 0 0 0 0 -11.9778 0.2355 -2.1741 H 0 0 0 0 0 0 -12.6765 -1.6630 -5.1072 H 0 0 0 0 0 0 -6.7114 -1.5907 -2.7151 H 0 0 0 0 0 0 -5.2408 -0.9723 -1.2838 H 0 0 0 0 0 0 -3.7901 -0.1652 1.7312 H 0 0 0 0 0 0 -3.3941 1.0142 0.4967 H 0 0 0 0 0 0 0.0050 1.3643 3.1074 H 0 0 0 0 0 0 2.3482 1.4202 3.9208 H 0 0 0 0 0 0 4.0356 -0.1528 2.9831 H 0 0 0 0 0 0 3.3721 -1.7832 1.2261 H 0 0 0 0 0 0 -1.2277 -4.5966 0.0144 H 0 0 0 0 0 0 -2.0071 -6.0981 -1.7513 H 0 0 0 0 0 0 -1.3999 -2.9828 -4.6858 H 0 0 0 0 0 0 -0.6082 -1.4634 -2.9009 H 0 0 0 0 0 0 -3.3565 -6.8799 -3.4955 H 0 0 0 0 0 0 -2.7863 -7.2651 -5.1147 H 0 0 0 0 0 0 -1.6530 -7.3191 -3.7698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 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 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 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 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01270479 > 29.3868 > 7.94632e-05 > 1 $$$$ ZINC01278752 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 9.9035 1.0645 1.0151 C 0 0 0 0 0 0 8.4018 1.1893 1.2774 C 0 0 0 0 0 0 7.7075 0.6944 0.1416 O 0 0 0 0 0 0 6.3305 0.6938 0.1645 C 0 0 0 0 0 0 5.6769 0.1664 -0.9669 C 0 0 0 0 0 0 4.2717 0.1274 -1.0371 C 0 0 0 0 0 0 3.4993 0.6196 0.0349 C 0 0 0 0 0 0 4.1423 1.1477 1.1736 C 0 0 0 0 0 0 5.5485 1.1859 1.2393 C 0 0 0 0 0 0 2.0885 0.6053 -0.0377 N 0 0 0 0 0 0 1.2603 1.6681 -0.0553 C 0 0 0 0 0 0 -0.0173 1.2619 -0.0712 N 0 0 0 0 0 0 0.0034 -0.1257 -0.0721 N 0 0 0 0 0 0 1.2925 -0.4749 -0.0449 C 0 0 0 0 0 0 1.8849 -2.1335 -0.0035 S 0 0 0 0 0 0 0.2742 -2.9875 -0.0028 C 0 0 0 0 0 0 0.3885 -4.5154 0.0182 C 0 0 0 0 0 0 1.4948 -5.0576 0.0180 O 0 0 0 0 0 0 -0.8835 -5.2950 0.0371 C 0 0 0 0 0 0 -2.1557 -4.6668 0.0268 C 0 0 0 0 0 0 -3.3344 -5.4396 0.0449 C 0 0 0 0 0 0 -3.2457 -6.8412 0.0731 C 0 0 0 0 0 0 -1.9953 -7.4766 0.0831 C 0 0 0 0 0 0 -0.8158 -6.7089 0.0651 C 0 0 0 0 0 0 -1.9611 -8.8420 0.1104 O 0 0 0 0 0 0 -4.3510 -7.6291 0.0914 O 0 0 0 0 0 0 1.6430 3.0809 -0.0435 C 0 0 0 0 0 0 2.6918 3.5633 -0.8562 C 0 0 0 0 0 0 3.0576 4.9234 -0.8205 C 0 0 0 0 0 0 2.3733 5.8278 0.0289 C 0 0 0 0 0 0 1.3218 5.3420 0.8306 C 0 0 0 0 0 0 0.9564 3.9824 0.7957 C 0 0 0 0 0 0 2.6645 7.1701 0.1294 O 0 0 0 0 0 0 3.7056 7.6930 -0.6826 C 0 0 0 0 0 0 10.1839 0.0248 0.8448 H 0 0 0 0 0 0 10.1946 1.6383 0.1351 H 0 0 0 0 0 0 10.4807 1.4333 1.8630 H 0 0 0 0 0 0 8.1463 2.2352 1.4544 H 0 0 0 0 0 0 8.1360 0.6156 2.1667 H 0 0 0 0 0 0 6.2647 -0.2145 -1.7894 H 0 0 0 0 0 0 3.7930 -0.2831 -1.9146 H 0 0 0 0 0 0 3.5607 1.5306 1.9999 H 0 0 0 0 0 0 6.0029 1.5997 2.1262 H 0 0 0 0 0 0 -0.2936 -2.6641 0.8696 H 0 0 0 0 0 0 -0.2822 -2.6894 -0.8913 H 0 0 0 0 0 0 -2.2576 -3.5916 0.0048 H 0 0 0 0 0 0 -4.3035 -4.9619 0.0372 H 0 0 0 0 0 0 0.1477 -7.1990 0.0727 H 0 0 0 0 0 0 -1.0812 -9.1880 0.1151 H 0 0 0 0 0 0 -4.0226 -8.5210 0.1085 H 0 0 0 0 0 0 3.2211 2.8918 -1.5159 H 0 0 0 0 0 0 3.8667 5.2477 -1.4566 H 0 0 0 0 0 0 0.7890 6.0230 1.4783 H 0 0 0 0 0 0 0.1447 3.6288 1.4159 H 0 0 0 0 0 0 4.6639 7.2261 -0.4517 H 0 0 0 0 0 0 3.4863 7.5650 -1.7435 H 0 0 0 0 0 0 3.8062 8.7618 -0.4940 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 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 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 44 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 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 25 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 33 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC01278752 > 10.5479 > 0.000112145 > 1 $$$$ ZINC01283324 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 7.4272 5.8652 -6.0933 C 0 0 0 0 0 0 6.1249 6.3015 -5.7317 O 0 0 0 0 0 0 5.9389 6.8024 -4.4617 C 0 0 0 0 0 0 4.6726 7.3461 -4.1695 C 0 0 0 0 0 0 4.3966 7.8966 -2.9036 C 0 0 0 0 0 0 5.3908 7.8989 -1.8994 C 0 0 0 0 0 0 6.6583 7.3419 -2.1801 C 0 0 0 0 0 0 6.9312 6.7988 -3.4503 C 0 0 0 0 0 0 5.1247 8.4784 -0.6183 N 0 0 0 0 0 0 5.6408 9.7169 -0.3734 C 0 0 0 0 0 0 6.3828 10.3225 -1.1538 O 0 0 0 0 0 0 5.2651 10.3539 0.9323 C 0 0 0 0 0 0 5.7265 11.6410 1.2859 C 0 0 0 0 0 0 5.3469 12.2120 2.5162 C 0 0 0 0 0 0 4.5066 11.4977 3.3918 C 0 0 0 0 0 0 4.0470 10.2140 3.0388 C 0 0 0 0 0 0 4.4241 9.6377 1.8088 C 0 0 0 0 0 0 3.9640 8.3599 1.4834 N 0 0 0 0 0 0 4.3088 7.8229 0.3510 C 0 0 0 0 0 0 3.8105 6.1328 -0.1448 S 0 0 0 0 0 0 2.7490 5.6463 1.2577 C 0 0 0 0 0 0 2.0569 4.2928 1.0966 C 0 0 0 0 0 0 1.5311 3.7639 2.0732 O 0 0 0 0 0 0 2.0598 3.7476 -0.1287 N 0 0 0 0 0 0 1.4610 2.5796 -0.4713 N 0 0 0 0 0 0 1.6429 2.1069 -1.6590 C 0 0 0 0 0 0 2.6041 2.6249 -2.6582 C 0 0 0 0 0 0 3.9483 2.8705 -2.2945 C 0 0 0 0 0 0 4.8657 3.3673 -3.2377 C 0 0 0 0 0 0 4.4522 3.6139 -4.5590 C 0 0 0 0 0 0 3.1143 3.3667 -4.9478 C 0 0 0 0 0 0 2.2050 2.8608 -3.9966 C 0 0 0 0 0 0 0.9290 2.6307 -4.4219 O 0 0 0 0 0 0 2.6209 3.5892 -6.2172 O 0 0 0 0 0 0 3.4635 4.2545 -7.1486 C 0 0 0 0 0 0 8.1602 6.6667 -5.9899 H 0 0 0 0 0 0 7.7401 5.0086 -5.4949 H 0 0 0 0 0 0 7.4249 5.5535 -7.1377 H 0 0 0 0 0 0 3.9084 7.3529 -4.9329 H 0 0 0 0 0 0 3.4228 8.3245 -2.7131 H 0 0 0 0 0 0 7.4339 7.3465 -1.4275 H 0 0 0 0 0 0 7.9161 6.3944 -3.6255 H 0 0 0 0 0 0 6.3699 12.1913 0.6132 H 0 0 0 0 0 0 5.6994 13.1970 2.7867 H 0 0 0 0 0 0 4.2142 11.9339 4.3359 H 0 0 0 0 0 0 3.4040 9.6718 3.7176 H 0 0 0 0 0 0 1.9753 6.4009 1.4015 H 0 0 0 0 0 0 3.3481 5.6263 2.1686 H 0 0 0 0 0 0 2.5292 4.2322 -0.8803 H 0 0 0 0 0 0 1.0345 1.2548 -1.9643 H 0 0 0 0 0 0 4.2829 2.6691 -1.2863 H 0 0 0 0 0 0 5.8895 3.5586 -2.9496 H 0 0 0 0 0 0 5.1818 3.9915 -5.2577 H 0 0 0 0 0 0 0.8756 2.8578 -5.3413 H 0 0 0 0 0 0 3.7807 5.2295 -6.7755 H 0 0 0 0 0 0 4.3436 3.6568 -7.3892 H 0 0 0 0 0 0 2.9158 4.4203 -8.0763 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 19 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 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 46 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 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 26 2 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 34 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01283324 > 41.7932 > 0.000108731 > 1 $$$$ ZINC01283325 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.0128 -8.1994 -2.4067 C 0 0 0 0 0 0 -0.8194 -6.9532 -3.0597 O 0 0 0 0 0 0 -0.6720 -5.8277 -2.2795 C 0 0 0 0 0 0 -0.3803 -4.6230 -2.9492 C 0 0 0 0 0 0 -0.2163 -3.4206 -2.2362 C 0 0 0 0 0 0 -0.3511 -3.4094 -0.8304 C 0 0 0 0 0 0 -0.6377 -4.6128 -0.1492 C 0 0 0 0 0 0 -0.7976 -5.8132 -0.8679 C 0 0 0 0 0 0 -0.2116 -2.1876 -0.1040 N 0 0 0 0 0 0 1.0098 -1.9112 0.4333 C 0 0 0 0 0 0 1.9835 -2.6676 0.3588 O 0 0 0 0 0 0 1.1424 -0.6002 1.1515 C 0 0 0 0 0 0 2.3624 -0.2011 1.7403 C 0 0 0 0 0 0 2.4521 1.0380 2.4037 C 0 0 0 0 0 0 1.3240 1.8774 2.4784 C 0 0 0 0 0 0 0.1073 1.4790 1.8912 C 0 0 0 0 0 0 0.0116 0.2397 1.2258 C 0 0 0 0 0 0 -1.2065 -0.1363 0.6543 N 0 0 0 0 0 0 -1.2998 -1.2778 0.0396 C 0 0 0 0 0 0 -2.8516 -1.8844 -0.7227 S 0 0 0 0 0 0 -3.9916 -0.5091 -0.3638 C 0 0 0 0 0 0 -5.4118 -0.6970 -0.8981 C 0 0 0 0 0 0 -6.2927 0.0867 -0.5517 O 0 0 0 0 0 0 -5.6359 -1.7191 -1.7400 N 0 0 0 0 0 0 -6.8411 -1.9967 -2.2894 N 0 0 0 0 0 0 -6.9179 -3.0129 -3.0731 C 0 0 0 0 0 0 -8.1697 -3.4321 -3.7410 C 0 0 0 0 0 0 -8.0934 -4.5658 -4.5793 C 0 0 0 0 0 0 -9.2308 -5.0390 -5.2561 C 0 0 0 0 0 0 -10.4641 -4.3832 -5.1036 C 0 0 0 0 0 0 -10.5727 -3.2439 -4.2699 C 0 0 0 0 0 0 -9.4238 -2.7718 -3.5907 C 0 0 0 0 0 0 -9.5658 -1.6681 -2.7930 O 0 0 0 0 0 0 -11.7523 -2.5536 -4.0760 O 0 0 0 0 0 0 -12.9212 -3.0007 -4.7445 C 0 0 0 0 0 0 -0.1839 -8.4319 -1.7367 H 0 0 0 0 0 0 -1.9476 -8.2138 -1.8449 H 0 0 0 0 0 0 -1.0651 -8.9921 -3.1529 H 0 0 0 0 0 0 -0.2752 -4.6263 -4.0243 H 0 0 0 0 0 0 0.0131 -2.5114 -2.7731 H 0 0 0 0 0 0 -0.7336 -4.6213 0.9271 H 0 0 0 0 0 0 -1.0154 -6.7113 -0.3109 H 0 0 0 0 0 0 3.2295 -0.8447 1.6826 H 0 0 0 0 0 0 3.3857 1.3436 2.8542 H 0 0 0 0 0 0 1.3908 2.8282 2.9870 H 0 0 0 0 0 0 -0.7539 2.1290 1.9543 H 0 0 0 0 0 0 -4.0470 -0.3656 0.7158 H 0 0 0 0 0 0 -3.5882 0.4113 -0.7866 H 0 0 0 0 0 0 -4.8731 -2.3351 -1.9826 H 0 0 0 0 0 0 -6.0251 -3.6095 -3.2685 H 0 0 0 0 0 0 -7.1561 -5.0868 -4.7124 H 0 0 0 0 0 0 -9.1584 -5.9077 -5.8948 H 0 0 0 0 0 0 -11.3156 -4.7745 -5.6384 H 0 0 0 0 0 0 -8.7473 -1.4189 -2.3778 H 0 0 0 0 0 0 -13.1900 -4.0140 -4.4434 H 0 0 0 0 0 0 -13.7542 -2.3482 -4.4833 H 0 0 0 0 0 0 -12.8004 -2.9626 -5.8278 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 19 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 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 46 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 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 26 2 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 34 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01283325 > 46.7123 > 8.43658e-05 > 1 $$$$ ZINC01289245 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -3.1854 1.1529 2.3624 C 0 0 0 0 0 0 -1.9259 1.3607 1.5034 C 0 0 1 0 0 0 -1.1857 1.8657 2.1280 H 0 0 0 0 0 0 -1.3167 0.0310 1.0066 C 0 0 0 0 0 0 -1.9572 -1.0145 1.1115 O 0 0 0 0 0 0 -0.0850 0.1080 0.4776 N 0 0 0 0 0 0 0.7153 -0.8989 -0.1199 C 0 0 0 0 0 0 0.5519 -2.2831 0.1240 C 0 0 0 0 0 0 1.4013 -3.2152 -0.4996 C 0 0 0 0 0 0 2.4201 -2.7715 -1.3616 C 0 0 0 0 0 0 2.5939 -1.3947 -1.5986 C 0 0 0 0 0 0 1.7439 -0.4464 -0.9767 C 0 0 0 0 0 0 1.8512 0.9184 -1.1553 O 0 0 0 0 0 0 2.8400 1.4068 -2.0490 C 0 0 0 0 0 0 -2.2952 2.1809 0.3925 O 0 0 0 0 0 0 -1.3862 2.9399 -0.2577 C 0 0 0 0 0 0 -0.2006 3.0055 0.0721 O 0 0 0 0 0 0 -1.9582 3.6748 -1.4216 C 0 0 0 0 0 0 -3.3471 3.5981 -1.7470 C 0 0 0 0 0 0 -3.8817 4.2948 -2.8586 C 0 0 0 0 0 0 -2.9856 5.0591 -3.6215 C 0 0 0 0 0 0 -1.6514 5.1384 -3.3189 C 0 0 0 0 0 0 -1.0891 4.4622 -2.2241 C 0 0 0 0 0 0 -1.0190 6.0169 -4.3334 C 0 0 0 0 0 0 0.1770 6.3010 -4.3845 O 0 0 0 0 0 0 -2.0112 6.4110 -5.1689 N 0 0 0 0 0 0 -3.2154 5.8883 -4.8302 C 0 0 0 0 0 0 -4.2977 6.0414 -5.3945 O 0 0 0 0 0 0 -1.8007 7.2897 -6.3220 C 0 0 0 0 0 0 -1.4530 6.4910 -7.5893 C 0 0 0 0 0 0 -1.2191 7.4017 -8.7775 C 0 0 0 0 0 0 -2.2783 7.7147 -9.6489 C 0 0 0 0 0 0 -2.0589 8.5659 -10.7469 C 0 0 0 0 0 0 -0.7759 9.1184 -10.9876 C 0 0 0 0 0 0 0.2903 8.8084 -10.1111 C 0 0 0 0 0 0 0.0587 7.9484 -9.0080 C 0 0 0 0 0 0 1.5165 9.3762 -10.3909 O 0 0 0 0 0 0 2.6055 9.0981 -9.5244 C 0 0 0 0 0 0 -0.4938 9.9596 -12.0446 O 0 0 0 0 0 0 -1.5398 10.2908 -12.9444 C 0 0 0 0 0 0 -2.9728 0.5186 3.2237 H 0 0 0 0 0 0 -3.5666 2.1031 2.7353 H 0 0 0 0 0 0 -3.9810 0.6754 1.7889 H 0 0 0 0 0 0 0.2867 1.0455 0.3680 H 0 0 0 0 0 0 -0.2143 -2.6509 0.7898 H 0 0 0 0 0 0 1.2701 -4.2713 -0.3127 H 0 0 0 0 0 0 3.0721 -3.4884 -1.8394 H 0 0 0 0 0 0 3.3890 -1.0918 -2.2618 H 0 0 0 0 0 0 2.7766 2.4941 -2.0934 H 0 0 0 0 0 0 3.8446 1.1485 -1.7117 H 0 0 0 0 0 0 2.6873 1.0264 -3.0598 H 0 0 0 0 0 0 -4.0187 3.0004 -1.1463 H 0 0 0 0 0 0 -4.9310 4.2422 -3.1146 H 0 0 0 0 0 0 -0.0311 4.5421 -2.0115 H 0 0 0 0 0 0 -2.6948 7.8912 -6.4969 H 0 0 0 0 0 0 -1.0021 8.0006 -6.1007 H 0 0 0 0 0 0 -0.5580 5.8882 -7.4266 H 0 0 0 0 0 0 -2.2552 5.7912 -7.8297 H 0 0 0 0 0 0 -3.2642 7.3061 -9.4790 H 0 0 0 0 0 0 -2.8961 8.7813 -11.3919 H 0 0 0 0 0 0 0.8512 7.6961 -8.3208 H 0 0 0 0 0 0 2.4051 9.4418 -8.5088 H 0 0 0 0 0 0 2.8402 8.0330 -9.5082 H 0 0 0 0 0 0 3.4907 9.6245 -9.8811 H 0 0 0 0 0 0 -1.1520 10.9567 -13.7152 H 0 0 0 0 0 0 -1.9328 9.4038 -13.4430 H 0 0 0 0 0 0 -2.3521 10.8127 -12.4369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 44 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 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 52 1 0 0 0 20 21 1 0 0 0 20 53 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 54 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 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 39 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC01289245 > 2_S_15_4_1_3 > 24.8532 > 6.06237e-05 > 1 > 2_S_15_4_1_3 $$$$ ZINC01293471 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 6.7453 6.0960 -5.8352 C 0 0 0 0 0 0 6.3465 6.7002 -4.5047 C 0 0 0 0 0 0 5.1210 7.3846 -4.3675 C 0 0 0 0 0 0 4.7688 7.9651 -3.1339 C 0 0 0 0 0 0 5.6420 7.8632 -2.0273 C 0 0 0 0 0 0 6.8638 7.1665 -2.1633 C 0 0 0 0 0 0 7.2125 6.5875 -3.3982 C 0 0 0 0 0 0 5.3023 8.4793 -0.7841 N 0 0 0 0 0 0 5.7384 9.7548 -0.5805 C 0 0 0 0 0 0 6.4077 10.3953 -1.3978 O 0 0 0 0 0 0 5.3632 10.3897 0.7265 C 0 0 0 0 0 0 5.7587 11.7067 1.0483 C 0 0 0 0 0 0 5.3879 12.2714 2.2841 C 0 0 0 0 0 0 4.6226 11.5207 3.1972 C 0 0 0 0 0 0 4.2284 10.2073 2.8758 C 0 0 0 0 0 0 4.5968 9.6372 1.6402 C 0 0 0 0 0 0 4.1955 8.3328 1.3430 N 0 0 0 0 0 0 4.5337 7.8006 0.2061 C 0 0 0 0 0 0 4.0647 6.0990 -0.2800 S 0 0 0 0 0 0 3.1043 5.5690 1.1772 C 0 0 0 0 0 0 2.4960 4.1723 1.0626 C 0 0 0 0 0 0 2.2162 3.5490 2.0842 O 0 0 0 0 0 0 2.2899 3.6975 -0.1746 N 0 0 0 0 0 0 1.7414 2.4916 -0.4679 N 0 0 0 0 0 0 1.7215 2.0854 -1.6935 C 0 0 0 0 0 0 2.4024 2.7330 -2.8376 C 0 0 0 0 0 0 3.7486 3.1513 -2.7294 C 0 0 0 0 0 0 4.3939 3.7752 -3.8115 C 0 0 0 0 0 0 3.7075 3.9755 -5.0229 C 0 0 0 0 0 0 2.3675 3.5412 -5.1626 C 0 0 0 0 0 0 1.7296 2.9173 -4.0706 C 0 0 0 0 0 0 0.4382 2.5168 -4.2558 O 0 0 0 0 0 0 1.6173 3.6874 -6.3118 O 0 0 0 0 0 0 2.2232 4.3245 -7.4276 C 0 0 0 0 0 0 7.6746 6.5448 -6.1876 H 0 0 0 0 0 0 6.9001 5.0216 -5.7344 H 0 0 0 0 0 0 5.9812 6.2618 -6.5949 H 0 0 0 0 0 0 4.4505 7.4816 -5.2091 H 0 0 0 0 0 0 3.8356 8.5028 -3.0461 H 0 0 0 0 0 0 7.5453 7.0894 -1.3280 H 0 0 0 0 0 0 8.1561 6.0699 -3.4963 H 0 0 0 0 0 0 6.3463 12.2837 0.3475 H 0 0 0 0 0 0 5.6906 13.2791 2.5305 H 0 0 0 0 0 0 4.3374 11.9519 4.1458 H 0 0 0 0 0 0 3.6417 9.6379 3.5827 H 0 0 0 0 0 0 2.2933 6.2762 1.3523 H 0 0 0 0 0 0 3.7484 5.5979 2.0567 H 0 0 0 0 0 0 2.5629 4.2572 -0.9695 H 0 0 0 0 0 0 1.1457 1.1866 -1.9173 H 0 0 0 0 0 0 4.2977 2.9886 -1.8123 H 0 0 0 0 0 0 5.4193 4.1014 -3.7100 H 0 0 0 0 0 0 4.2336 4.4603 -5.8303 H 0 0 0 0 0 0 0.1791 2.7375 -5.1411 H 0 0 0 0 0 0 1.5081 4.3699 -8.2490 H 0 0 0 0 0 0 2.5182 5.3479 -7.1913 H 0 0 0 0 0 0 3.0938 3.7694 -7.7797 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 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 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 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 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 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 33 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC01293471 > 41.6182 > 0.000101426 > 1 $$$$ ZINC01293472 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.7879 -7.0884 -3.2954 C 0 0 0 0 0 0 -0.6287 -5.8104 -2.4982 C 0 0 0 0 0 0 -0.2051 -4.6269 -3.1367 C 0 0 0 0 0 0 -0.0446 -3.4410 -2.3953 C 0 0 0 0 0 0 -0.3093 -3.4325 -1.0072 C 0 0 0 0 0 0 -0.7272 -4.6211 -0.3671 C 0 0 0 0 0 0 -0.8864 -5.8050 -1.1121 C 0 0 0 0 0 0 -0.1658 -2.2262 -0.2570 N 0 0 0 0 0 0 1.0517 -1.9728 0.3001 C 0 0 0 0 0 0 2.0294 -2.7203 0.1942 O 0 0 0 0 0 0 1.1753 -0.6984 1.0832 C 0 0 0 0 0 0 2.3879 -0.3293 1.7060 C 0 0 0 0 0 0 2.4683 0.8741 2.4332 C 0 0 0 0 0 0 1.3383 1.7077 2.5380 C 0 0 0 0 0 0 0.1291 1.3393 1.9168 C 0 0 0 0 0 0 0.0427 0.1359 1.1875 C 0 0 0 0 0 0 -1.1670 -0.2090 0.5797 N 0 0 0 0 0 0 -1.2519 -1.3176 -0.0938 C 0 0 0 0 0 0 -2.7856 -1.8690 -0.9308 S 0 0 0 0 0 0 -3.9269 -0.5082 -0.5230 C 0 0 0 0 0 0 -5.3398 -0.6610 -1.0873 C 0 0 0 0 0 0 -6.1745 0.2120 -0.8603 O 0 0 0 0 0 0 -5.6115 -1.7560 -1.8159 N 0 0 0 0 0 0 -6.8177 -2.0145 -2.3722 N 0 0 0 0 0 0 -6.9416 -3.1019 -3.0466 C 0 0 0 0 0 0 -8.2008 -3.5098 -3.7076 C 0 0 0 0 0 0 -8.1809 -4.7331 -4.4126 C 0 0 0 0 0 0 -9.3295 -5.2030 -5.0725 C 0 0 0 0 0 0 -10.5178 -4.4539 -5.0366 C 0 0 0 0 0 0 -10.5694 -3.2234 -4.3380 C 0 0 0 0 0 0 -9.4094 -2.7551 -3.6752 C 0 0 0 0 0 0 -9.4960 -1.5616 -3.0099 O 0 0 0 0 0 0 -11.7028 -2.4390 -4.2630 O 0 0 0 0 0 0 -12.8819 -2.8809 -4.9169 C 0 0 0 0 0 0 0.1502 -7.6440 -3.3031 H 0 0 0 0 0 0 -1.5603 -7.7249 -2.8628 H 0 0 0 0 0 0 -1.0677 -6.8730 -4.3269 H 0 0 0 0 0 0 0.0068 -4.6252 -4.1963 H 0 0 0 0 0 0 0.2864 -2.5417 -2.8948 H 0 0 0 0 0 0 -0.9219 -4.6308 0.6959 H 0 0 0 0 0 0 -1.1992 -6.7105 -0.6123 H 0 0 0 0 0 0 3.2560 -0.9689 1.6259 H 0 0 0 0 0 0 3.3962 1.1566 2.9098 H 0 0 0 0 0 0 1.3981 2.6312 3.0954 H 0 0 0 0 0 0 -0.7333 1.9850 2.0023 H 0 0 0 0 0 0 -4.0007 -0.4169 0.5610 H 0 0 0 0 0 0 -3.5113 0.4293 -0.8934 H 0 0 0 0 0 0 -4.8835 -2.4395 -1.9686 H 0 0 0 0 0 0 -6.0857 -3.7716 -3.1482 H 0 0 0 0 0 0 -7.2788 -5.3266 -4.4544 H 0 0 0 0 0 0 -9.3005 -6.1408 -5.6085 H 0 0 0 0 0 0 -11.3795 -4.8455 -5.5544 H 0 0 0 0 0 0 -8.6744 -1.3228 -2.5945 H 0 0 0 0 0 0 -12.7304 -2.9735 -5.9930 H 0 0 0 0 0 0 -13.2279 -3.8338 -4.5144 H 0 0 0 0 0 0 -13.6743 -2.1496 -4.7580 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 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 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 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 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 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 33 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC01293472 > 45.27 > 0.000105465 > 1 $$$$ ZINC01294176 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.6190 -6.0891 3.4642 C 0 0 0 0 0 0 2.5353 -5.1919 3.6529 O 0 0 0 0 0 0 1.4414 -5.3088 2.8245 C 0 0 0 0 0 0 0.3687 -4.4259 3.0589 C 0 0 0 0 0 0 -0.7852 -4.4600 2.2540 C 0 0 0 0 0 0 -0.8784 -5.3886 1.1943 C 0 0 0 0 0 0 0.1877 -6.2836 0.9565 C 0 0 0 0 0 0 1.3399 -6.2437 1.7647 C 0 0 0 0 0 0 -2.0374 -5.4170 0.3613 N 0 0 0 0 0 0 -3.0562 -6.2430 0.7310 C 0 0 0 0 0 0 -3.0357 -6.9570 1.7388 O 0 0 0 0 0 0 -4.2600 -6.2612 -0.1649 C 0 0 0 0 0 0 -5.3781 -7.0764 0.1173 C 0 0 0 0 0 0 -6.4904 -7.0699 -0.7465 C 0 0 0 0 0 0 -6.4853 -6.2499 -1.8912 C 0 0 0 0 0 0 -5.3701 -5.4369 -2.1723 C 0 0 0 0 0 0 -4.2540 -5.4390 -1.3110 C 0 0 0 0 0 0 -3.1595 -4.6236 -1.6091 N 0 0 0 0 0 0 -2.1278 -4.6213 -0.8179 C 0 0 0 0 0 0 -0.6440 -3.5866 -1.1085 S 0 0 0 0 0 0 -1.0888 -2.7565 -2.6673 C 0 0 0 0 0 0 -0.0713 -1.7174 -3.1326 C 0 0 0 0 0 0 0.0722 -1.5052 -4.3347 O 0 0 0 0 0 0 0.6114 -1.0644 -2.1796 N 0 0 0 0 0 0 1.5211 -0.0837 -2.4129 N 0 0 0 0 0 0 2.1333 0.4643 -1.4194 C 0 0 0 0 0 0 2.0161 0.0526 -0.0088 C 0 0 0 0 0 0 2.2463 -1.2853 0.3828 C 0 0 0 0 0 0 2.1212 -1.6573 1.7331 C 0 0 0 0 0 0 1.7640 -0.6944 2.6929 C 0 0 0 0 0 0 1.5467 0.6482 2.3278 C 0 0 0 0 0 0 1.6829 1.0175 0.9664 C 0 0 0 0 0 0 1.2080 1.5161 3.3455 O 0 0 0 0 0 0 0.9893 2.8802 3.0156 C 0 0 0 0 0 0 1.6230 -1.0450 3.9990 O 0 0 0 0 0 0 3.3067 -7.1255 3.5991 H 0 0 0 0 0 0 4.0669 -5.9707 2.4767 H 0 0 0 0 0 0 4.3918 -5.8791 4.2036 H 0 0 0 0 0 0 0.4403 -3.7072 3.8635 H 0 0 0 0 0 0 -1.5927 -3.7713 2.4560 H 0 0 0 0 0 0 0.1265 -7.0053 0.1546 H 0 0 0 0 0 0 2.1332 -6.9430 1.5507 H 0 0 0 0 0 0 -5.3824 -7.7068 0.9959 H 0 0 0 0 0 0 -7.3459 -7.6940 -0.5306 H 0 0 0 0 0 0 -7.3375 -6.2441 -2.5552 H 0 0 0 0 0 0 -5.3744 -4.8108 -3.0532 H 0 0 0 0 0 0 -2.0511 -2.2573 -2.5517 H 0 0 0 0 0 0 -1.2104 -3.5082 -3.4480 H 0 0 0 0 0 0 0.4559 -1.3004 -1.2098 H 0 0 0 0 0 0 2.7845 1.3129 -1.6328 H 0 0 0 0 0 0 2.5287 -2.0306 -0.3481 H 0 0 0 0 0 0 2.3023 -2.6789 2.0345 H 0 0 0 0 0 0 1.5203 2.0357 0.6472 H 0 0 0 0 0 0 1.8840 3.3362 2.5895 H 0 0 0 0 0 0 0.1580 2.9938 2.3184 H 0 0 0 0 0 0 0.7374 3.4337 3.9202 H 0 0 0 0 0 0 1.4086 -0.2722 4.5043 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 19 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 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 46 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 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 26 2 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 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01294176 > 33.878 > 0.000113784 > 1 $$$$ ZINC01294179 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.0889 -7.4176 -3.4059 C 0 0 0 0 0 0 -1.8056 -6.0978 -3.8473 O 0 0 0 0 0 0 -1.4559 -5.1589 -2.9022 C 0 0 0 0 0 0 -1.0753 -3.8884 -3.3777 C 0 0 0 0 0 0 -0.7056 -2.8636 -2.4865 C 0 0 0 0 0 0 -0.7200 -3.0996 -1.0942 C 0 0 0 0 0 0 -1.0944 -4.3713 -0.6078 C 0 0 0 0 0 0 -1.4602 -5.3936 -1.5046 C 0 0 0 0 0 0 -0.3715 -2.0555 -0.1838 N 0 0 0 0 0 0 0.9150 -2.0146 0.2637 C 0 0 0 0 0 0 1.7787 -2.8427 -0.0429 O 0 0 0 0 0 0 1.2670 -0.8813 1.1822 C 0 0 0 0 0 0 2.5714 -0.7300 1.7017 C 0 0 0 0 0 0 2.8676 0.3479 2.5586 C 0 0 0 0 0 0 1.8614 1.2735 2.8956 C 0 0 0 0 0 0 0.5605 1.1222 2.3773 C 0 0 0 0 0 0 0.2582 0.0453 1.5192 C 0 0 0 0 0 0 -1.0401 -0.0869 1.0204 N 0 0 0 0 0 0 -1.3239 -1.0781 0.2288 C 0 0 0 0 0 0 -2.9960 -1.3651 -0.4627 S 0 0 0 0 0 0 -3.9250 0.0338 0.2449 C 0 0 0 0 0 0 -5.3954 0.1025 -0.1688 C 0 0 0 0 0 0 -6.1434 0.8880 0.4093 O 0 0 0 0 0 0 -5.8018 -0.7035 -1.1636 N 0 0 0 0 0 0 -7.0683 -0.7499 -1.6403 N 0 0 0 0 0 0 -7.3092 -1.5812 -2.5903 C 0 0 0 0 0 0 -8.6462 -1.7226 -3.1890 C 0 0 0 0 0 0 -9.7420 -0.9487 -2.7420 C 0 0 0 0 0 0 -11.0095 -1.1053 -3.3328 C 0 0 0 0 0 0 -11.1856 -2.0352 -4.3717 C 0 0 0 0 0 0 -10.1104 -2.8174 -4.8348 C 0 0 0 0 0 0 -8.8370 -2.6541 -4.2346 C 0 0 0 0 0 0 -10.3880 -3.7003 -5.8587 O 0 0 0 0 0 0 -9.3270 -4.5028 -6.3559 C 0 0 0 0 0 0 -12.4052 -2.1967 -4.9517 O 0 0 0 0 0 0 -1.2391 -7.8532 -2.8784 H 0 0 0 0 0 0 -2.9672 -7.4416 -2.7597 H 0 0 0 0 0 0 -2.2984 -8.0485 -4.2696 H 0 0 0 0 0 0 -1.0618 -3.7029 -4.4418 H 0 0 0 0 0 0 -0.4119 -1.8999 -2.8771 H 0 0 0 0 0 0 -1.1004 -4.5694 0.4546 H 0 0 0 0 0 0 -1.7396 -6.3512 -1.0933 H 0 0 0 0 0 0 3.3449 -1.4399 1.4428 H 0 0 0 0 0 0 3.8657 0.4638 2.9561 H 0 0 0 0 0 0 2.0866 2.1008 3.5528 H 0 0 0 0 0 0 -0.2060 1.8367 2.6421 H 0 0 0 0 0 0 -3.8763 -0.0212 1.3329 H 0 0 0 0 0 0 -3.4457 0.9682 -0.0482 H 0 0 0 0 0 0 -5.1365 -1.3314 -1.5901 H 0 0 0 0 0 0 -6.5094 -2.2130 -2.9807 H 0 0 0 0 0 0 -9.6192 -0.2299 -1.9434 H 0 0 0 0 0 0 -11.8453 -0.5131 -2.9897 H 0 0 0 0 0 0 -7.9928 -3.2382 -4.5662 H 0 0 0 0 0 0 -8.5248 -3.8911 -6.7711 H 0 0 0 0 0 0 -8.9217 -5.1536 -5.5799 H 0 0 0 0 0 0 -9.7023 -5.1402 -7.1565 H 0 0 0 0 0 0 -12.3350 -2.8584 -5.6265 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 19 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 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 46 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 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 26 2 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 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01294179 > 31.6193 > 9.63949e-05 > 1 $$$$ ZINC01294565 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.3174 -7.8084 3.5747 C 0 0 0 0 0 0 1.5710 -6.6018 3.5202 O 0 0 0 0 0 0 0.6581 -6.4457 2.5013 C 0 0 0 0 0 0 -0.0537 -5.2304 2.4652 C 0 0 0 0 0 0 -1.0065 -4.9809 1.4597 C 0 0 0 0 0 0 -1.2576 -5.9540 0.4699 C 0 0 0 0 0 0 -0.5520 -7.1746 0.4972 C 0 0 0 0 0 0 0.3993 -7.4207 1.5059 C 0 0 0 0 0 0 -2.2153 -5.7146 -0.5413 N 0 0 0 0 0 0 -3.3660 -6.3818 -0.7568 C 0 0 0 0 0 0 -3.9797 -5.9059 -1.8499 N 0 0 0 0 0 0 -3.1810 -4.8850 -2.3474 N 0 0 0 0 0 0 -2.1283 -4.8123 -1.5305 C 0 0 0 0 0 0 -0.7757 -3.6948 -1.7052 S 0 0 0 0 0 0 -1.2957 -2.8119 -3.2185 C 0 0 0 0 0 0 -0.4142 -1.6090 -3.5526 C 0 0 0 0 0 0 -0.3224 -1.2119 -4.7120 O 0 0 0 0 0 0 0.2148 -1.0362 -2.5168 N 0 0 0 0 0 0 1.0625 0.0213 -2.5862 N 0 0 0 0 0 0 1.6351 0.4361 -1.5074 C 0 0 0 0 0 0 1.5221 -0.1969 -0.1783 C 0 0 0 0 0 0 1.7753 -1.5758 0.0033 C 0 0 0 0 0 0 1.6272 -2.1629 1.2728 C 0 0 0 0 0 0 1.2369 -1.3700 2.3657 C 0 0 0 0 0 0 1.0057 0.0110 2.2150 C 0 0 0 0 0 0 1.1569 0.5946 0.9323 C 0 0 0 0 0 0 0.6352 0.7001 3.3515 O 0 0 0 0 0 0 0.3925 2.0950 3.2371 C 0 0 0 0 0 0 1.0747 -1.9264 3.5958 O 0 0 0 0 0 0 -3.9079 -7.4832 0.0409 C 0 0 0 0 0 0 -3.8853 -7.4460 1.4535 C 0 0 0 0 0 0 -4.3999 -8.5224 2.2027 C 0 0 0 0 0 0 -4.9458 -9.6413 1.5450 C 0 0 0 0 0 0 -4.9798 -9.6821 0.1380 C 0 0 0 0 0 0 -4.4635 -8.6060 -0.6104 C 0 0 0 0 0 0 1.6670 -8.6739 3.7075 H 0 0 0 0 0 0 2.9225 -7.9439 2.6772 H 0 0 0 0 0 0 2.9961 -7.7728 4.4268 H 0 0 0 0 0 0 0.1404 -4.4780 3.2171 H 0 0 0 0 0 0 -1.5357 -4.0389 1.4527 H 0 0 0 0 0 0 -0.7385 -7.9288 -0.2540 H 0 0 0 0 0 0 0.9177 -8.3670 1.4933 H 0 0 0 0 0 0 -2.3175 -2.4503 -3.1013 H 0 0 0 0 0 0 -1.2939 -3.5053 -4.0603 H 0 0 0 0 0 0 0.0886 -1.4461 -1.6017 H 0 0 0 0 0 0 2.2416 1.3402 -1.5733 H 0 0 0 0 0 0 2.0816 -2.1916 -0.8314 H 0 0 0 0 0 0 1.8125 -3.2190 1.4082 H 0 0 0 0 0 0 0.9772 1.6473 0.7753 H 0 0 0 0 0 0 1.2835 2.6294 2.9046 H 0 0 0 0 0 0 -0.4305 2.3020 2.5515 H 0 0 0 0 0 0 0.1153 2.4937 4.2130 H 0 0 0 0 0 0 0.8469 -1.2418 4.2113 H 0 0 0 0 0 0 -3.4777 -6.5896 1.9702 H 0 0 0 0 0 0 -4.3788 -8.4877 3.2826 H 0 0 0 0 0 0 -5.3433 -10.4659 2.1195 H 0 0 0 0 0 0 -5.4042 -10.5371 -0.3685 H 0 0 0 0 0 0 -4.4945 -8.6388 -1.6906 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 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 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 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 35 2 0 0 0 30 31 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 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01294565 > 21.511 > 0.000106216 > 1 $$$$ ZINC01302356 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -3.1655 14.4853 8.0613 C 0 0 0 0 0 0 -2.2581 13.2838 8.3749 C 0 0 0 0 0 0 -2.4717 12.8216 9.8242 C 0 0 0 0 0 0 -2.4703 12.1127 7.3950 C 0 0 0 0 0 0 -2.0485 12.4269 5.9488 C 0 0 0 0 0 0 -2.1943 11.2586 5.0753 N 0 3 0 0 0 0 -3.2936 10.9073 4.3367 C 0 0 0 0 0 0 -2.9735 9.7340 3.7028 C 0 0 0 0 0 0 -1.6818 9.4166 4.0622 N 0 0 0 0 0 0 -1.2264 10.3457 4.9158 C 0 0 0 0 0 0 -0.9473 8.2703 3.6714 C 0 0 0 0 0 0 -0.7909 7.8889 2.3091 C 0 0 0 0 0 0 -0.1244 6.7673 1.9707 N 0 0 0 0 0 0 0.3868 5.9993 2.9601 C 0 0 0 0 0 0 1.0459 4.7951 2.6489 C 0 0 0 0 0 0 1.5881 3.9869 3.6651 C 0 0 0 0 0 0 1.4763 4.3840 5.0098 C 0 0 0 0 0 0 0.8138 5.5841 5.3346 C 0 0 0 0 0 0 0.2585 6.3979 4.3277 C 0 0 0 0 0 0 -0.3950 7.5394 4.6648 N 0 0 0 0 0 0 -1.2867 8.6115 1.2925 N 0 0 0 0 0 0 -2.5130 8.1175 0.2005 S 0 0 0 0 0 0 -2.6094 9.2304 -0.7517 O 0 0 0 0 0 0 -3.6390 7.7639 1.0778 O 0 0 0 0 0 0 -1.8355 6.6577 -0.5887 C 0 0 0 0 0 0 -2.1300 5.3851 -0.0634 C 0 0 0 0 0 0 -1.4786 4.2513 -0.5840 C 0 0 0 0 0 0 -0.5407 4.3898 -1.6347 C 0 0 0 0 0 0 -0.3080 5.6614 -2.2029 C 0 0 0 0 0 0 -0.9456 6.8003 -1.6702 C 0 0 0 0 0 0 0.1649 3.2753 -2.1513 N 0 0 0 0 0 0 0.7187 2.2853 -1.4315 C 0 0 0 0 0 0 0.6962 2.2374 -0.2029 O 0 0 0 0 0 0 1.4328 1.1946 -2.2171 C 0 0 0 0 0 0 -2.9560 14.9148 7.0820 H 0 0 0 0 0 0 -4.2206 14.2100 8.0897 H 0 0 0 0 0 0 -3.0196 15.2840 8.7903 H 0 0 0 0 0 0 -1.2219 13.6176 8.2952 H 0 0 0 0 0 0 -1.7971 12.0065 10.0887 H 0 0 0 0 0 0 -2.2848 13.6335 10.5286 H 0 0 0 0 0 0 -3.4926 12.4744 9.9889 H 0 0 0 0 0 0 -3.5168 11.8038 7.4197 H 0 0 0 0 0 0 -1.8969 11.2548 7.7503 H 0 0 0 0 0 0 -1.0100 12.7609 5.9114 H 0 0 0 0 0 0 -2.6552 13.2310 5.5302 H 0 0 0 0 0 0 -4.2052 11.4930 4.3285 H 0 0 0 0 0 0 -3.5747 9.1102 3.0502 H 0 0 0 0 0 0 -0.2602 10.3383 5.3942 H 0 0 0 0 0 0 1.1261 4.4759 1.6174 H 0 0 0 0 0 0 2.0844 3.0592 3.4074 H 0 0 0 0 0 0 1.8926 3.7605 5.7910 H 0 0 0 0 0 0 0.7233 5.8732 6.3709 H 0 0 0 0 0 0 -1.2995 9.6107 1.3986 H 0 0 0 0 0 0 -2.8142 5.2870 0.7661 H 0 0 0 0 0 0 -1.6825 3.2807 -0.1530 H 0 0 0 0 0 0 0.3931 5.7798 -3.0168 H 0 0 0 0 0 0 -0.7341 7.7840 -2.0636 H 0 0 0 0 0 0 0.3510 3.2711 -3.1422 H 0 0 0 0 0 0 0.7556 0.7298 -2.9337 H 0 0 0 0 0 0 2.2883 1.6048 -2.7535 H 0 0 0 0 0 0 1.7961 0.4180 -1.5430 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 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 48 1 0 0 0 11 20 2 0 0 0 11 12 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 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 53 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 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M CHG 1 6 1 M END > ZINC01302356 > 33.4282 > 9.11699e-05 > 1 $$$$ ZINC01307676 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 3.7865 -10.4777 3.7632 C 0 0 0 0 0 0 4.7817 -9.4967 3.5138 O 0 0 0 0 0 0 4.3800 -8.2333 3.1325 C 0 0 0 0 0 0 3.0237 -7.8582 2.9705 C 0 0 0 0 0 0 2.6850 -6.5506 2.5784 C 0 0 0 0 0 0 3.6935 -5.5927 2.3408 C 0 0 0 0 0 0 5.0444 -5.9646 2.5021 C 0 0 0 0 0 0 5.3971 -7.2798 2.8968 C 0 0 0 0 0 0 6.6999 -7.7011 3.0700 O 0 0 0 0 0 0 7.7515 -6.7732 2.8528 C 0 0 0 0 0 0 3.3700 -4.2178 1.9284 C 0 0 0 0 0 0 2.1599 -3.8185 1.7633 N 0 0 0 0 0 0 1.9875 -2.5295 1.3789 N 0 0 0 0 0 0 0.8144 -1.9242 1.1511 C 0 0 0 0 0 0 -0.2852 -2.4703 1.2643 O 0 0 0 0 0 0 0.9599 -0.4880 0.7112 C 0 0 0 0 0 0 -0.1699 0.2556 0.3192 C 0 0 0 0 0 0 -0.0011 1.5836 -0.0983 C 0 0 0 0 0 0 1.2950 2.1199 -0.1237 C 0 0 0 0 0 0 2.3842 1.3140 0.2643 C 0 0 0 0 0 0 2.2075 0.0440 0.7006 N 0 0 0 0 0 0 3.7742 1.9103 0.2909 C 0 0 0 0 0 0 3.9469 3.0654 0.6757 O 0 0 0 0 0 0 4.8185 1.1966 -0.1683 N 0 0 0 0 0 0 4.7790 0.0105 -0.8366 N 0 0 0 0 0 0 5.8738 -0.5643 -1.2029 C 0 0 0 0 0 0 7.2449 -0.1431 -0.8557 C 0 0 0 0 0 0 7.6024 0.2190 0.4605 C 0 0 0 0 0 0 8.9224 0.6015 0.7590 C 0 0 0 0 0 0 9.9131 0.6189 -0.2532 C 0 0 0 0 0 0 9.5669 0.2411 -1.5711 C 0 0 0 0 0 0 8.2334 -0.1428 -1.8605 C 0 0 0 0 0 0 10.5741 0.2700 -2.5136 O 0 0 0 0 0 0 10.2635 -0.0751 -3.8551 C 0 0 0 0 0 0 11.2245 0.9831 -0.0303 O 0 0 0 0 0 0 11.6022 1.4008 1.2728 C 0 0 0 0 0 0 3.1278 -10.1793 4.5798 H 0 0 0 0 0 0 3.1916 -10.6783 2.8712 H 0 0 0 0 0 0 4.2683 -11.4112 4.0538 H 0 0 0 0 0 0 2.2191 -8.5562 3.1408 H 0 0 0 0 0 0 1.6422 -6.2891 2.4615 H 0 0 0 0 0 0 5.8051 -5.2227 2.3174 H 0 0 0 0 0 0 7.7595 -6.4131 1.8233 H 0 0 0 0 0 0 7.6824 -5.9249 3.5350 H 0 0 0 0 0 0 8.7066 -7.2654 3.0362 H 0 0 0 0 0 0 4.2004 -3.5291 1.7617 H 0 0 0 0 0 0 2.8007 -1.9426 1.2382 H 0 0 0 0 0 0 -1.1523 -0.1956 0.3448 H 0 0 0 0 0 0 -0.8513 2.1806 -0.3945 H 0 0 0 0 0 0 1.4610 3.1433 -0.4295 H 0 0 0 0 0 0 5.7227 1.6370 -0.1141 H 0 0 0 0 0 0 5.7839 -1.4461 -1.8387 H 0 0 0 0 0 0 6.8696 0.1928 1.2551 H 0 0 0 0 0 0 9.1524 0.8724 1.7779 H 0 0 0 0 0 0 7.9465 -0.4351 -2.8590 H 0 0 0 0 0 0 9.5135 0.5954 -4.2766 H 0 0 0 0 0 0 11.1627 0.0131 -4.4648 H 0 0 0 0 0 0 9.9145 -1.1057 -3.9314 H 0 0 0 0 0 0 11.0395 2.2801 1.5893 H 0 0 0 0 0 0 11.4680 0.6012 2.0024 H 0 0 0 0 0 0 12.6584 1.6698 1.2707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 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 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 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 51 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01307676 > 48.2273 > 9.09087e-05 > 1 $$$$ ZINC01307677 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 11.6028 1.3961 1.2703 C 0 0 0 0 0 0 11.2246 0.9781 -0.0325 O 0 0 0 0 0 0 9.9130 0.6144 -0.2549 C 0 0 0 0 0 0 8.9225 0.5979 0.7576 C 0 0 0 0 0 0 7.6022 0.2159 0.4596 C 0 0 0 0 0 0 7.2443 -0.1466 -0.8564 C 0 0 0 0 0 0 8.2325 -0.1472 -1.8614 C 0 0 0 0 0 0 9.5663 0.2363 -1.5726 C 0 0 0 0 0 0 10.5732 0.2643 -2.5154 O 0 0 0 0 0 0 10.2622 -0.0813 -3.8566 C 0 0 0 0 0 0 5.8729 -0.5673 -1.2031 C 0 0 0 0 0 0 4.7785 0.0081 -0.8367 N 0 0 0 0 0 0 4.8187 1.1944 -0.1689 N 0 0 0 0 0 0 3.7747 1.9088 0.2902 C 0 0 0 0 0 0 3.9475 3.0639 0.6749 O 0 0 0 0 0 0 2.3845 1.3130 0.2646 C 0 0 0 0 0 0 1.2955 2.1190 -0.1238 C 0 0 0 0 0 0 -0.0007 1.5831 -0.0986 C 0 0 0 0 0 0 -0.1700 0.2552 0.3189 C 0 0 0 0 0 0 0.9596 -0.4887 0.7110 C 0 0 0 0 0 0 2.2073 0.0429 0.7005 N 0 0 0 0 0 0 0.8136 -1.9250 1.1505 C 0 0 0 0 0 0 -0.2861 -2.4709 1.2636 O 0 0 0 0 0 0 1.9866 -2.5305 1.3790 N 0 0 0 0 0 0 2.1586 -3.8195 1.7633 N 0 0 0 0 0 0 3.3686 -4.2189 1.9290 C 0 0 0 0 0 0 3.6917 -5.5940 2.3414 C 0 0 0 0 0 0 2.6830 -6.5517 2.5785 C 0 0 0 0 0 0 3.0214 -7.8594 2.9706 C 0 0 0 0 0 0 4.3775 -8.2347 3.1333 C 0 0 0 0 0 0 5.3949 -7.2813 2.8981 C 0 0 0 0 0 0 5.0425 -5.9660 2.5033 C 0 0 0 0 0 0 6.6975 -7.7028 3.0718 O 0 0 0 0 0 0 7.7494 -6.7750 2.8552 C 0 0 0 0 0 0 4.7789 -9.4982 3.5146 O 0 0 0 0 0 0 3.7835 -10.4791 3.7635 C 0 0 0 0 0 0 11.0407 2.2758 1.5867 H 0 0 0 0 0 0 11.4685 0.5968 2.0003 H 0 0 0 0 0 0 12.6592 1.6646 1.2679 H 0 0 0 0 0 0 9.1530 0.8691 1.7763 H 0 0 0 0 0 0 6.8697 0.1904 1.2543 H 0 0 0 0 0 0 7.9453 -0.4397 -2.8597 H 0 0 0 0 0 0 9.5123 0.5894 -4.2782 H 0 0 0 0 0 0 11.1612 0.0063 -4.4665 H 0 0 0 0 0 0 9.9127 -1.1117 -3.9324 H 0 0 0 0 0 0 5.7825 -1.4493 -1.8386 H 0 0 0 0 0 0 5.7231 1.6344 -0.1152 H 0 0 0 0 0 0 1.4618 3.1423 -0.4297 H 0 0 0 0 0 0 -0.8507 2.1804 -0.3949 H 0 0 0 0 0 0 -1.1526 -0.1958 0.3444 H 0 0 0 0 0 0 2.8000 -1.9437 1.2385 H 0 0 0 0 0 0 4.1991 -3.5304 1.7628 H 0 0 0 0 0 0 1.6402 -6.2901 2.4612 H 0 0 0 0 0 0 2.2166 -8.5573 3.1405 H 0 0 0 0 0 0 5.8034 -5.2242 2.3191 H 0 0 0 0 0 0 7.7579 -6.4149 1.8257 H 0 0 0 0 0 0 7.6800 -5.9268 3.5374 H 0 0 0 0 0 0 8.7043 -7.2674 3.0390 H 0 0 0 0 0 0 3.1244 -10.1806 4.5799 H 0 0 0 0 0 0 3.1890 -10.6796 2.8712 H 0 0 0 0 0 0 4.2650 -11.4126 4.0543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 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 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 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 51 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01307677 > 48.2308 > 6.93249e-05 > 1 $$$$ ZINC01307678 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 11.3670 -0.4604 0.3262 C 0 0 0 0 0 0 10.8730 0.7221 -0.2844 O 0 0 0 0 0 0 9.5124 0.9486 -0.2765 C 0 0 0 0 0 0 8.5753 0.0692 0.3191 C 0 0 0 0 0 0 7.2002 0.3633 0.2912 C 0 0 0 0 0 0 6.7345 1.5411 -0.3311 C 0 0 0 0 0 0 7.6663 2.4170 -0.9260 C 0 0 0 0 0 0 9.0545 2.1299 -0.9043 C 0 0 0 0 0 0 10.0120 2.9485 -1.4678 O 0 0 0 0 0 0 9.5928 4.1213 -2.1483 C 0 0 0 0 0 0 5.3024 1.8774 -0.3722 C 0 0 0 0 0 0 4.4047 1.1141 0.1407 N 0 0 0 0 0 0 3.1159 1.5277 0.0533 N 0 0 0 0 0 0 2.0474 0.8460 0.4888 C 0 0 0 0 0 0 2.0996 -0.2741 0.9998 O 0 0 0 0 0 0 0.7379 1.5560 0.2484 C 0 0 0 0 0 0 -0.4689 0.8309 0.2712 C 0 0 0 0 0 0 -1.6766 1.4985 0.0234 C 0 0 0 0 0 0 -1.6381 2.8766 -0.2310 C 0 0 0 0 0 0 -0.3994 3.5460 -0.2212 C 0 0 0 0 0 0 0.7703 2.8938 0.0104 N 0 0 0 0 0 0 -0.3456 5.0335 -0.4688 C 0 0 0 0 0 0 -1.2869 5.6467 -0.9751 O 0 0 0 0 0 0 0.7894 5.6077 -0.0466 N 0 0 0 0 0 0 1.0893 6.9269 -0.1431 N 0 0 0 0 0 0 2.2082 7.3129 0.3576 C 0 0 0 0 0 0 2.6480 8.7163 0.3057 C 0 0 0 0 0 0 1.8661 9.7141 -0.3143 C 0 0 0 0 0 0 2.3134 11.0470 -0.3528 C 0 0 0 0 0 0 3.5530 11.4082 0.2297 C 0 0 0 0 0 0 4.3419 10.4153 0.8551 C 0 0 0 0 0 0 3.8819 9.0747 0.8875 C 0 0 0 0 0 0 5.5392 10.8248 1.4057 O 0 0 0 0 0 0 6.3410 9.8699 2.0836 C 0 0 0 0 0 0 4.0513 12.6944 0.2268 O 0 0 0 0 0 0 3.2800 13.7190 -0.3818 C 0 0 0 0 0 0 10.9704 -1.3545 -0.1565 H 0 0 0 0 0 0 12.4522 -0.4879 0.2283 H 0 0 0 0 0 0 11.1321 -0.4876 1.3910 H 0 0 0 0 0 0 8.8849 -0.8420 0.8065 H 0 0 0 0 0 0 6.5055 -0.3248 0.7532 H 0 0 0 0 0 0 7.2978 3.3134 -1.3992 H 0 0 0 0 0 0 10.4672 4.6346 -2.5484 H 0 0 0 0 0 0 8.9384 3.8835 -2.9879 H 0 0 0 0 0 0 9.0850 4.8130 -1.4751 H 0 0 0 0 0 0 5.0144 2.8103 -0.8601 H 0 0 0 0 0 0 2.9219 2.4246 -0.3681 H 0 0 0 0 0 0 -0.4591 -0.2322 0.4709 H 0 0 0 0 0 0 -2.6151 0.9633 0.0284 H 0 0 0 0 0 0 -2.5496 3.4256 -0.4258 H 0 0 0 0 0 0 1.4661 4.9858 0.3717 H 0 0 0 0 0 0 2.8686 6.5921 0.8430 H 0 0 0 0 0 0 0.9160 9.4648 -0.7665 H 0 0 0 0 0 0 1.6827 11.7754 -0.8380 H 0 0 0 0 0 0 4.4697 8.3032 1.3592 H 0 0 0 0 0 0 6.6713 9.0773 1.4111 H 0 0 0 0 0 0 7.2318 10.3626 2.4731 H 0 0 0 0 0 0 5.8107 9.4320 2.9302 H 0 0 0 0 0 0 3.1270 13.5255 -1.4443 H 0 0 0 0 0 0 2.3130 13.8356 0.1093 H 0 0 0 0 0 0 3.8101 14.6672 -0.2933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 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 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 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 51 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01307678 > 34.6175 > 7.50198e-05 > 1 $$$$ ZINC01314921 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 0.3466 -2.1244 0.1166 C 0 0 0 0 0 0 1.2411 -1.4347 0.9765 O 0 0 0 0 0 0 1.4479 -0.0884 0.7648 C 0 0 0 0 0 0 0.8373 0.6500 -0.2800 C 0 0 0 0 0 0 1.1286 2.0165 -0.4571 C 0 0 0 0 0 0 2.0407 2.6632 0.3970 C 0 0 0 0 0 0 2.6068 1.9462 1.4709 C 0 0 0 0 0 0 2.3282 0.5771 1.6482 C 0 0 0 0 0 0 2.9977 -0.1881 2.7841 C 0 0 0 0 0 0 4.1118 -1.0467 2.3612 N 0 0 0 0 0 0 4.1293 -2.3831 2.5968 C 0 0 0 0 0 0 3.3363 -3.0584 3.2526 O 0 0 0 0 0 0 5.3295 -2.9174 1.9084 C 0 0 0 0 0 0 5.8248 -4.2295 1.8317 C 0 0 0 0 0 0 7.0136 -4.4227 1.0867 C 0 0 0 0 0 0 7.6616 -3.3281 0.4533 C 0 0 0 0 0 0 7.1343 -2.0173 0.5511 C 0 0 0 0 0 0 5.9536 -1.8617 1.2965 C 0 0 0 0 0 0 5.1578 -0.6457 1.5920 C 0 0 0 0 0 0 5.4582 0.4929 1.2210 O 0 0 0 0 0 0 2.3905 4.0754 0.1855 C 0 0 0 0 0 0 3.6206 4.6175 -0.0305 C 0 0 0 0 0 0 4.8919 3.8808 -0.2449 C 0 0 0 0 0 0 6.0455 4.3955 -0.2302 N 0 0 0 0 0 0 6.1703 5.7699 -0.0157 C 0 0 0 0 0 0 7.2918 6.2735 0.0269 O 0 0 0 0 0 0 5.0453 6.5488 0.1212 N 0 0 0 0 0 0 3.7634 6.0721 0.0728 C 0 0 0 0 0 0 2.7901 6.8335 0.1274 O 0 0 0 0 0 0 5.2307 8.0075 0.3144 C 0 0 0 0 0 0 5.2872 8.7592 -1.0277 C 0 0 0 0 0 0 5.4525 10.2521 -0.8270 C 0 0 0 0 0 0 6.7364 10.8265 -0.8132 C 0 0 0 0 0 0 6.8860 12.2116 -0.6202 C 0 0 0 0 0 0 5.7520 13.0419 -0.4352 C 0 0 0 0 0 0 4.4598 12.4661 -0.4437 C 0 0 0 0 0 0 4.3203 11.0690 -0.6404 C 0 0 0 0 0 0 3.3919 13.3196 -0.2548 O 0 0 0 0 0 0 2.0831 12.7711 -0.2345 C 0 0 0 0 0 0 5.8291 14.4060 -0.2406 O 0 0 0 0 0 0 7.1104 15.0157 -0.2239 C 0 0 0 0 0 0 4.7343 2.5511 -0.5548 O 0 0 0 0 0 0 0.2896 -3.1691 0.4225 H 0 0 0 0 0 0 -0.6605 -1.7092 0.1729 H 0 0 0 0 0 0 0.6913 -2.1023 -0.9180 H 0 0 0 0 0 0 0.1509 0.1879 -0.9722 H 0 0 0 0 0 0 0.6712 2.5586 -1.2720 H 0 0 0 0 0 0 3.2942 2.4412 2.1410 H 0 0 0 0 0 0 3.3777 0.5186 3.5224 H 0 0 0 0 0 0 2.2281 -0.7626 3.3036 H 0 0 0 0 0 0 5.3167 -5.0491 2.3210 H 0 0 0 0 0 0 7.4331 -5.4150 0.9990 H 0 0 0 0 0 0 8.5682 -3.4983 -0.1102 H 0 0 0 0 0 0 7.6142 -1.1730 0.0762 H 0 0 0 0 0 0 1.5583 4.7447 0.3561 H 0 0 0 0 0 0 4.4365 8.4282 0.9342 H 0 0 0 0 0 0 6.1352 8.2200 0.8879 H 0 0 0 0 0 0 6.1134 8.3885 -1.6365 H 0 0 0 0 0 0 4.3775 8.5808 -1.6032 H 0 0 0 0 0 0 7.6116 10.2066 -0.9471 H 0 0 0 0 0 0 7.8868 12.6133 -0.6165 H 0 0 0 0 0 0 3.3493 10.5986 -0.6483 H 0 0 0 0 0 0 1.3619 13.5707 -0.0664 H 0 0 0 0 0 0 1.8344 12.2979 -1.1853 H 0 0 0 0 0 0 1.9664 12.0473 0.5732 H 0 0 0 0 0 0 7.7276 14.6244 0.5858 H 0 0 0 0 0 0 7.6286 14.8807 -1.1742 H 0 0 0 0 0 0 6.9951 16.0872 -0.0614 H 0 0 0 0 0 0 5.4303 2.0894 -0.1015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 9 50 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 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 28 1 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 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 40 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 41 66 1 0 0 0 41 67 1 0 0 0 41 68 1 0 0 0 42 69 1 0 0 0 M END > ZINC01314921 > 21.0204 > 6.41016e-05 > 1 $$$$ ZINC01324493 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -2.8769 7.0406 -2.1858 C 0 0 0 0 0 0 -2.6676 5.6076 -1.6939 C 0 0 0 0 0 0 -1.2767 5.4165 -1.4840 O 0 0 0 0 0 0 -0.8380 4.1794 -1.0544 C 0 0 0 0 0 0 -1.6934 3.0867 -0.7796 C 0 0 0 0 0 0 -1.1596 1.8576 -0.3481 C 0 0 0 0 0 0 0.2280 1.6910 -0.1799 C 0 0 0 0 0 0 1.0849 2.7851 -0.4451 C 0 0 0 0 0 0 0.5547 4.0194 -0.8918 C 0 0 0 0 0 0 1.3386 5.1646 -1.1852 N 0 0 0 0 0 0 2.6618 5.3029 -1.3720 C 0 0 0 0 0 0 3.4735 4.3844 -1.2806 O 0 0 0 0 0 0 3.1717 6.7096 -1.7218 C 0 0 0 0 0 0 2.0510 7.6921 -2.0492 C 0 0 0 0 0 0 1.5354 7.7691 -3.3613 C 0 0 0 0 0 0 0.4827 8.6563 -3.6571 C 0 0 0 0 0 0 -0.0568 9.4727 -2.6449 C 0 0 0 0 0 0 0.4579 9.4033 -1.3362 C 0 0 0 0 0 0 1.5109 8.5170 -1.0385 C 0 0 0 0 0 0 0.6610 0.4435 0.2222 O 0 0 0 0 0 0 2.0426 0.1431 0.0856 C 0 0 0 0 0 0 2.2377 -1.3464 0.3725 C 0 0 0 0 0 0 -1.9569 0.8058 -0.1212 N 0 0 0 0 0 0 -2.7934 -0.0652 -1.3375 S 0 0 0 0 0 0 -3.2614 -1.2925 -0.6785 O 0 0 0 0 0 0 -3.7252 0.8925 -1.9519 O 0 0 0 0 0 0 -1.4791 -0.4611 -2.4885 C 0 0 0 0 0 0 -1.1484 0.4497 -3.5089 C 0 0 0 0 0 0 -0.0724 0.1700 -4.3751 C 0 0 0 0 0 0 0.6773 -1.0250 -4.2227 C 0 0 0 0 0 0 0.3262 -1.9286 -3.1980 C 0 0 0 0 0 0 -0.7468 -1.6513 -2.3283 C 0 0 0 0 0 0 1.7465 -1.3746 -5.0163 O 0 0 0 0 0 0 2.1522 -0.4693 -6.0327 C 0 0 0 0 0 0 -2.5134 7.7614 -1.4531 H 0 0 0 0 0 0 -2.3405 7.2145 -3.1188 H 0 0 0 0 0 0 -3.9332 7.2431 -2.3621 H 0 0 0 0 0 0 -3.0433 4.9039 -2.4386 H 0 0 0 0 0 0 -3.2193 5.4522 -0.7654 H 0 0 0 0 0 0 -2.7638 3.1641 -0.8977 H 0 0 0 0 0 0 2.1471 2.6786 -0.3028 H 0 0 0 0 0 0 0.7960 6.0021 -1.3605 H 0 0 0 0 0 0 3.7619 7.0845 -0.8851 H 0 0 0 0 0 0 3.8510 6.6351 -2.5716 H 0 0 0 0 0 0 1.9398 7.1433 -4.1446 H 0 0 0 0 0 0 0.0884 8.7105 -4.6617 H 0 0 0 0 0 0 -0.8646 10.1533 -2.8726 H 0 0 0 0 0 0 0.0448 10.0313 -0.5599 H 0 0 0 0 0 0 1.8965 8.4702 -0.0296 H 0 0 0 0 0 0 2.3880 0.3684 -0.9252 H 0 0 0 0 0 0 2.6314 0.7342 0.7886 H 0 0 0 0 0 0 1.6683 -1.9571 -0.3280 H 0 0 0 0 0 0 3.2876 -1.6254 0.2824 H 0 0 0 0 0 0 1.9095 -1.5968 1.3815 H 0 0 0 0 0 0 -1.4774 0.1396 0.4663 H 0 0 0 0 0 0 -1.7152 1.3640 -3.6102 H 0 0 0 0 0 0 0.1602 0.8907 -5.1440 H 0 0 0 0 0 0 0.8926 -2.8405 -3.0761 H 0 0 0 0 0 0 -1.0058 -2.3382 -1.5358 H 0 0 0 0 0 0 1.3619 -0.3161 -6.7688 H 0 0 0 0 0 0 2.4494 0.4933 -5.6142 H 0 0 0 0 0 0 3.0148 -0.8804 -6.5570 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 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 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 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 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 21 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > ZINC01324493 > -20.497 > 6.32314e-05 > 1 $$$$ ZINC01324568 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -6.4379 2.3331 -6.5250 C 0 0 0 0 0 0 -7.6565 2.1871 -5.6123 C 0 0 0 0 0 0 -7.2937 2.6288 -4.3111 O 0 0 0 0 0 0 -8.2408 2.5665 -3.3061 C 0 0 0 0 0 0 -9.5690 2.1162 -3.4970 C 0 0 0 0 0 0 -10.4803 2.0796 -2.4158 C 0 0 0 0 0 0 -10.0785 2.5145 -1.1362 C 0 0 0 0 0 0 -8.7510 2.9672 -0.9457 C 0 0 0 0 0 0 -7.8330 2.9868 -2.0227 C 0 0 0 0 0 0 -6.4843 3.4249 -1.9249 N 0 0 0 0 0 0 -5.7572 3.7947 -0.8586 C 0 0 0 0 0 0 -6.1712 3.8153 0.2985 O 0 0 0 0 0 0 -4.3137 4.2014 -1.1559 C 0 0 0 0 0 0 -3.6681 5.0051 -0.0124 C 0 0 0 0 0 0 -2.3060 5.3771 -0.3358 N 0 0 0 0 0 0 -1.1391 4.6784 -0.0965 C 0 0 0 0 0 0 -0.7962 3.4545 0.5055 C 0 0 0 0 0 0 0.5619 3.0817 0.5526 C 0 0 0 0 0 0 1.5470 3.9302 0.0015 C 0 0 0 0 0 0 1.1833 5.1549 -0.6001 C 0 0 0 0 0 0 -0.1730 5.5440 -0.6561 C 0 0 0 0 0 0 -0.7898 6.6665 -1.1816 N 0 0 0 0 0 0 -2.0685 6.5532 -0.9823 N 0 0 0 0 0 0 -11.0321 2.4669 -0.1367 O 0 0 0 0 0 0 -10.6627 2.8775 1.1724 C 0 0 0 0 0 0 -11.8792 2.7153 2.0851 C 0 0 0 0 0 0 -11.8291 1.6497 -2.5227 N 0 0 0 0 0 0 -12.4535 0.9777 -3.5027 C 0 0 0 0 0 0 -11.9279 0.6045 -4.5490 O 0 0 0 0 0 0 -13.8953 0.6821 -3.2123 C 0 0 0 0 0 0 -14.2435 0.0644 -1.9873 C 0 0 0 0 0 0 -15.5858 -0.2464 -1.6961 C 0 0 0 0 0 0 -16.5937 0.0553 -2.6298 C 0 0 0 0 0 0 -16.2565 0.6681 -3.8512 C 0 0 0 0 0 0 -14.9158 0.9833 -4.1498 C 0 0 0 0 0 0 -14.5313 1.9148 -5.9055 Br 0 0 0 0 0 0 -6.1098 3.3714 -6.5765 H 0 0 0 0 0 0 -5.6033 1.7331 -6.1620 H 0 0 0 0 0 0 -6.6701 2.0050 -7.5383 H 0 0 0 0 0 0 -7.9731 1.1429 -5.5880 H 0 0 0 0 0 0 -8.4805 2.7863 -6.0033 H 0 0 0 0 0 0 -9.8931 1.8065 -4.4761 H 0 0 0 0 0 0 -8.4395 3.3038 0.0277 H 0 0 0 0 0 0 -6.0084 3.4251 -2.8159 H 0 0 0 0 0 0 -4.2910 4.7914 -2.0731 H 0 0 0 0 0 0 -3.7343 3.2970 -1.3445 H 0 0 0 0 0 0 -3.6541 4.4224 0.9097 H 0 0 0 0 0 0 -4.2429 5.9089 0.1973 H 0 0 0 0 0 0 -1.5584 2.8143 0.9247 H 0 0 0 0 0 0 0.8497 2.1465 1.0115 H 0 0 0 0 0 0 2.5874 3.6418 0.0398 H 0 0 0 0 0 0 1.9395 5.8006 -1.0210 H 0 0 0 0 0 0 -9.8393 2.2671 1.5471 H 0 0 0 0 0 0 -10.3428 3.9209 1.1699 H 0 0 0 0 0 0 -12.7127 3.3261 1.7379 H 0 0 0 0 0 0 -12.2109 1.6773 2.1139 H 0 0 0 0 0 0 -11.6433 3.0198 3.1050 H 0 0 0 0 0 0 -12.3835 1.8441 -1.7024 H 0 0 0 0 0 0 -13.4765 -0.1910 -1.2694 H 0 0 0 0 0 0 -15.8414 -0.7231 -0.7600 H 0 0 0 0 0 0 -17.6248 -0.1834 -2.4117 H 0 0 0 0 0 0 -17.0293 0.9053 -4.5677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 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 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 14 48 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 M END > ZINC01324568 > -2.98795 > 0.000119451 > 1 $$$$ ZINC01324593 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -4.2271 -0.0285 1.3041 C 0 0 0 0 0 0 -3.3190 1.1970 1.1894 C 0 0 0 0 0 0 -2.0201 0.7539 0.8207 O 0 0 0 0 0 0 -1.0172 1.6955 0.6842 C 0 0 0 0 0 0 -1.2095 3.0880 0.8482 C 0 0 0 0 0 0 -0.1294 3.9884 0.6926 C 0 0 0 0 0 0 1.1519 3.5050 0.3557 C 0 0 0 0 0 0 1.3441 2.1123 0.1898 C 0 0 0 0 0 0 0.2657 1.2111 0.3555 C 0 0 0 0 0 0 0.3639 -0.1982 0.2116 N 0 0 0 0 0 0 1.3997 -0.9785 -0.1319 C 0 0 0 0 0 0 2.5546 -0.5911 -0.2980 O 0 0 0 0 0 0 1.0737 -2.4439 -0.2151 C 0 0 0 0 0 0 -0.1839 -2.8903 -0.6848 C 0 0 0 0 0 0 -0.4637 -4.2692 -0.7706 C 0 0 0 0 0 0 0.5066 -5.2290 -0.3997 C 0 0 0 0 0 0 1.7674 -4.7781 0.0543 C 0 0 0 0 0 0 2.0494 -3.4000 0.1405 C 0 0 0 0 0 0 0.2104 -6.6739 -0.4903 N 0 3 0 0 0 0 1.0861 -7.4673 -0.1600 O 0 0 0 0 0 0 -0.8993 -7.0131 -0.8895 O 0 5 0 0 0 0 2.1525 4.4472 0.2097 O 0 0 0 0 0 0 3.4593 4.0032 -0.1273 C 0 0 0 0 0 0 4.3689 5.2288 -0.2270 C 0 0 0 0 0 0 -0.2356 5.3973 0.8339 N 0 0 0 0 0 0 -1.2338 6.1582 1.3100 C 0 0 0 0 0 0 -2.3159 5.7330 1.7122 O 0 0 0 0 0 0 -0.9165 7.6281 1.3237 C 0 0 0 0 0 0 0.2938 8.0611 1.9154 C 0 0 0 0 0 0 0.6208 9.4277 1.9671 C 0 0 0 0 0 0 -0.2642 10.3760 1.4281 C 0 0 0 0 0 0 -1.4724 9.9587 0.8398 C 0 0 0 0 0 0 -1.8170 8.5833 0.7801 C 0 0 0 0 0 0 -2.9781 8.1314 0.1851 O 0 0 0 0 0 0 -3.9651 9.0793 -0.1928 C 0 0 0 0 0 0 -4.2855 -0.5626 0.3557 H 0 0 0 0 0 0 -3.8555 -0.7212 2.0594 H 0 0 0 0 0 0 -5.2388 0.2631 1.5868 H 0 0 0 0 0 0 -3.2879 1.7213 2.1461 H 0 0 0 0 0 0 -3.7180 1.8795 0.4372 H 0 0 0 0 0 0 -2.1886 3.4671 1.0863 H 0 0 0 0 0 0 2.3202 1.7371 -0.0642 H 0 0 0 0 0 0 -0.5058 -0.6801 0.3822 H 0 0 0 0 0 0 -0.9409 -2.1840 -0.9956 H 0 0 0 0 0 0 -1.4301 -4.5928 -1.1307 H 0 0 0 0 0 0 2.5279 -5.4926 0.3358 H 0 0 0 0 0 0 3.0222 -3.0731 0.4827 H 0 0 0 0 0 0 3.8417 3.3242 0.6366 H 0 0 0 0 0 0 3.4496 3.4752 -1.0823 H 0 0 0 0 0 0 5.3872 4.9376 -0.4851 H 0 0 0 0 0 0 4.0134 5.9181 -0.9932 H 0 0 0 0 0 0 4.4044 5.7674 0.7201 H 0 0 0 0 0 0 0.5962 5.9000 0.5629 H 0 0 0 0 0 0 0.9737 7.3423 2.3506 H 0 0 0 0 0 0 1.5456 9.7484 2.4255 H 0 0 0 0 0 0 -0.0180 11.4273 1.4661 H 0 0 0 0 0 0 -2.1188 10.7205 0.4325 H 0 0 0 0 0 0 -4.8499 8.5517 -0.5484 H 0 0 0 0 0 0 -4.2690 9.6993 0.6518 H 0 0 0 0 0 0 -3.6141 9.7170 -1.0049 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 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 18 2 0 0 0 13 14 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 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 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 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 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 28 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01324593 > 22.2372 > 6.10898e-05 > 1 $$$$ ZINC01324609 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -4.2721 0.8725 0.2521 C 0 0 0 0 0 0 -3.1497 1.8945 0.4394 C 0 0 0 0 0 0 -1.9072 1.2134 0.3331 O 0 0 0 0 0 0 -0.7414 1.9482 0.4410 C 0 0 0 0 0 0 -0.7028 3.3398 0.6958 C 0 0 0 0 0 0 0.5334 4.0207 0.7908 C 0 0 0 0 0 0 1.7450 3.3126 0.6543 C 0 0 0 0 0 0 1.7065 1.9204 0.4011 C 0 0 0 0 0 0 0.4698 1.2415 0.2902 C 0 0 0 0 0 0 0.3352 -0.1494 0.0371 N 0 0 0 0 0 0 1.2586 -1.1064 -0.1396 C 0 0 0 0 0 0 2.4710 -0.9149 -0.2152 O 0 0 0 0 0 0 0.6920 -2.4830 -0.3452 C 0 0 0 0 0 0 -0.4723 -2.9069 0.3372 C 0 0 0 0 0 0 -0.9832 -4.2059 0.1427 C 0 0 0 0 0 0 -0.3327 -5.1104 -0.7327 C 0 0 0 0 0 0 0.8352 -4.6884 -1.3970 C 0 0 0 0 0 0 1.3479 -3.3911 -1.2030 C 0 0 0 0 0 0 -0.7624 -6.3952 -0.9821 O 0 0 0 0 0 0 -1.9302 -6.8527 -0.3166 C 0 0 0 0 0 0 2.9100 4.0458 0.7796 O 0 0 0 0 0 0 4.1530 3.3719 0.6389 C 0 0 0 0 0 0 5.2747 4.3971 0.8127 C 0 0 0 0 0 0 0.6597 5.4099 1.0529 N 0 0 0 0 0 0 -0.2520 6.3913 0.9838 C 0 0 0 0 0 0 -1.4349 6.2436 0.6861 O 0 0 0 0 0 0 0.2833 7.7542 1.3119 C 0 0 0 0 0 0 1.4696 8.2043 0.6840 C 0 0 0 0 0 0 1.9580 9.5032 0.9208 C 0 0 0 0 0 0 1.2594 10.3697 1.7801 C 0 0 0 0 0 0 0.0784 9.9315 2.4083 C 0 0 0 0 0 0 -0.4157 8.6253 2.1919 C 0 0 0 0 0 0 -1.6281 8.2010 2.9151 N 0 3 0 0 0 0 -2.6022 8.9446 2.8694 O 0 0 0 0 0 0 -1.5677 7.1769 3.5888 O 0 5 0 0 0 0 -4.2229 0.0935 1.0129 H 0 0 0 0 0 0 -5.2491 1.3507 0.3252 H 0 0 0 0 0 0 -4.2060 0.3942 -0.7253 H 0 0 0 0 0 0 -3.2441 2.3670 1.4186 H 0 0 0 0 0 0 -3.2284 2.6699 -0.3246 H 0 0 0 0 0 0 -1.6218 3.8851 0.8294 H 0 0 0 0 0 0 2.6275 1.3740 0.2933 H 0 0 0 0 0 0 -0.6232 -0.4617 -0.0062 H 0 0 0 0 0 0 -0.9793 -2.2465 1.0258 H 0 0 0 0 0 0 -1.8744 -4.4870 0.6824 H 0 0 0 0 0 0 1.3453 -5.3712 -2.0608 H 0 0 0 0 0 0 2.2501 -3.0904 -1.7176 H 0 0 0 0 0 0 -1.8004 -6.8452 0.7665 H 0 0 0 0 0 0 -2.8013 -6.2520 -0.5817 H 0 0 0 0 0 0 -2.1354 -7.8803 -0.6163 H 0 0 0 0 0 0 4.2515 2.5894 1.3931 H 0 0 0 0 0 0 4.2285 2.9098 -0.3469 H 0 0 0 0 0 0 6.2519 3.9244 0.7128 H 0 0 0 0 0 0 5.2053 5.1840 0.0615 H 0 0 0 0 0 0 5.2283 4.8646 1.7964 H 0 0 0 0 0 0 1.6021 5.6975 1.2709 H 0 0 0 0 0 0 2.0002 7.5624 -0.0059 H 0 0 0 0 0 0 2.8611 9.8406 0.4313 H 0 0 0 0 0 0 1.6274 11.3705 1.9573 H 0 0 0 0 0 0 -0.4553 10.5959 3.0733 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 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 18 2 0 0 0 13 14 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 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 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 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC01324609 > -0.643062 > 5.95659e-05 > 1 $$$$ ZINC01325283 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -7.0346 -9.4673 -0.1252 C 0 0 0 0 0 0 -6.4416 -9.0105 -1.3317 O 0 0 0 0 0 0 -5.4683 -8.0392 -1.2505 C 0 0 0 0 0 0 -4.9106 -7.5927 -2.4643 C 0 0 0 0 0 0 -3.9102 -6.6018 -2.4795 C 0 0 0 0 0 0 -3.4468 -6.0401 -1.2718 C 0 0 0 0 0 0 -4.0023 -6.4820 -0.0514 C 0 0 0 0 0 0 -5.0041 -7.4723 -0.0378 C 0 0 0 0 0 0 -2.3629 -4.9710 -1.2917 C 0 0 1 0 0 0 -1.9281 -4.9821 -2.2927 H 0 0 0 0 0 0 -2.9410 -3.5790 -1.0566 C 0 0 0 0 0 0 -3.1973 -3.1104 0.2520 C 0 0 0 0 0 0 -3.6724 -1.8007 0.4597 C 0 0 0 0 0 0 -3.9005 -0.9519 -0.6396 C 0 0 0 0 0 0 -3.6672 -1.4180 -1.9471 C 0 0 0 0 0 0 -3.1939 -2.7285 -2.1551 C 0 0 0 0 0 0 -1.2935 -5.2937 -0.3482 N 0 0 2 0 0 0 0.3152 -4.8323 -0.7080 S 0 0 0 0 0 0 0.5833 -5.2261 -2.0985 O 0 0 0 0 0 0 1.1516 -5.3259 0.3940 O 0 0 0 0 0 0 0.2328 -3.0455 -0.6183 C 0 0 0 0 0 0 0.0872 -2.4300 0.6414 C 0 0 0 0 0 0 -0.0874 -1.0326 0.7183 C 0 0 0 0 0 0 -0.1103 -0.2692 -0.4665 C 0 0 0 0 0 0 0.0688 -0.8806 -1.7244 C 0 0 0 0 0 0 0.2449 -2.2777 -1.8013 C 0 0 0 0 0 0 -0.3763 1.4983 -0.3704 S 0 0 0 0 0 0 -0.7489 2.0025 -1.6999 O 0 0 0 0 0 0 -1.2064 1.7725 0.8103 O 0 0 0 0 0 0 1.1937 2.0928 -0.0113 N 0 0 2 0 0 0 2.2683 2.0111 -1.0015 C 0 0 0 0 0 0 3.2653 0.8979 -0.6240 C 0 0 0 0 0 0 4.4344 0.8418 -1.6199 C 0 0 0 0 0 0 5.1399 2.2035 -1.7307 C 0 0 0 0 0 0 4.1459 3.3161 -2.1025 C 0 0 0 0 0 0 2.9735 3.3745 -1.1099 C 0 0 0 0 0 0 -6.2960 -9.9268 0.5330 H 0 0 0 0 0 0 -7.5370 -8.6564 0.4040 H 0 0 0 0 0 0 -7.7846 -10.2235 -0.3570 H 0 0 0 0 0 0 -5.2586 -8.0173 -3.3948 H 0 0 0 0 0 0 -3.5026 -6.2778 -3.4261 H 0 0 0 0 0 0 -3.6664 -6.0560 0.8825 H 0 0 0 0 0 0 -5.4026 -7.7782 0.9172 H 0 0 0 0 0 0 -3.0097 -3.7493 1.1023 H 0 0 0 0 0 0 -3.8553 -1.4425 1.4627 H 0 0 0 0 0 0 -4.2564 0.0564 -0.4798 H 0 0 0 0 0 0 -3.8478 -0.7660 -2.7900 H 0 0 0 0 0 0 -3.0114 -3.0715 -3.1632 H 0 0 0 0 0 0 -1.3401 -6.2593 -0.0318 H 0 0 0 0 0 0 0.0730 -3.0409 1.5326 H 0 0 0 0 0 0 -0.2341 -0.5458 1.6716 H 0 0 0 0 0 0 0.0466 -0.2771 -2.6205 H 0 0 0 0 0 0 0.3528 -2.7653 -2.7593 H 0 0 0 0 0 0 1.4649 1.8980 0.9497 H 0 0 0 0 0 0 1.8306 1.7804 -1.9749 H 0 0 0 0 0 0 3.6586 1.0719 0.3787 H 0 0 0 0 0 0 2.7682 -0.0720 -0.5976 H 0 0 0 0 0 0 4.0645 0.5407 -2.6011 H 0 0 0 0 0 0 5.1486 0.0769 -1.3128 H 0 0 0 0 0 0 5.9354 2.1515 -2.4753 H 0 0 0 0 0 0 5.6227 2.4454 -0.7826 H 0 0 0 0 0 0 3.7620 3.1438 -3.1090 H 0 0 0 0 0 0 4.6568 4.2792 -2.1298 H 0 0 0 0 0 0 2.2610 4.1377 -1.4274 H 0 0 0 0 0 0 3.3421 3.6855 -0.1314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 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 48 1 0 0 0 17 18 1 0 0 0 17 49 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 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC01325283 > 9_R_17_6_11_10 > -23.3887 > 9.59349e-05 > 1 > 9_R_17_6_11_10 > 17_R_18_9_49 > 30_S_27_31_54 $$$$ ZINC01325286 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -3.6749 -1.0183 4.4863 C 0 0 0 0 0 0 -3.4125 0.3384 4.1600 O 0 0 0 0 0 0 -2.8800 0.6192 2.9216 C 0 0 0 0 0 0 -2.6394 1.9752 2.6254 C 0 0 0 0 0 0 -2.0977 2.3579 1.3837 C 0 0 0 0 0 0 -1.7797 1.3812 0.4173 C 0 0 0 0 0 0 -2.0188 0.0210 0.7056 C 0 0 0 0 0 0 -2.5670 -0.3595 1.9460 C 0 0 0 0 0 0 -1.1435 1.7851 -0.9064 C 0 0 2 0 0 0 -1.0723 2.8739 -0.9368 H 0 0 0 0 0 0 -1.9931 1.4137 -2.1246 C 0 0 0 0 0 0 -1.3863 1.0177 -3.3399 C 0 0 0 0 0 0 -2.1733 0.6964 -4.4629 C 0 0 0 0 0 0 -3.5763 0.7753 -4.3870 C 0 0 0 0 0 0 -4.1910 1.1823 -3.1885 C 0 0 0 0 0 0 -3.4035 1.5049 -2.0661 C 0 0 0 0 0 0 0.2055 1.2254 -0.9532 N 0 0 1 0 0 0 1.5334 2.2996 -0.8832 S 0 0 0 0 0 0 2.7458 1.4708 -0.8722 O 0 0 0 0 0 0 1.3245 3.3357 -1.9040 O 0 0 0 0 0 0 1.3424 3.0290 0.7418 C 0 0 0 0 0 0 0.9644 4.3819 0.8659 C 0 0 0 0 0 0 0.7626 4.9327 2.1486 C 0 0 0 0 0 0 0.9440 4.1259 3.2910 C 0 0 0 0 0 0 1.3273 2.7750 3.1667 C 0 0 0 0 0 0 1.5294 2.2236 1.8841 C 0 0 0 0 0 0 0.6916 4.8284 4.9186 S 0 0 0 0 0 0 -0.1093 6.0540 4.7903 O 0 0 0 0 0 0 0.2928 3.7452 5.8265 O 0 0 0 0 0 0 2.2800 5.2901 5.3774 N 0 0 2 0 0 0 2.9707 6.3847 4.6942 C 0 0 0 0 0 0 4.0676 5.8313 3.7634 C 0 0 0 0 0 0 4.8439 6.9713 3.0856 C 0 0 0 0 0 0 5.4348 7.9393 4.1240 C 0 0 0 0 0 0 4.3430 8.4881 5.0573 C 0 0 0 0 0 0 3.5620 7.3509 5.7355 C 0 0 0 0 0 0 -4.4019 -1.4593 3.8030 H 0 0 0 0 0 0 -2.7614 -1.6142 4.4779 H 0 0 0 0 0 0 -4.0933 -1.0715 5.4914 H 0 0 0 0 0 0 -2.8762 2.7282 3.3640 H 0 0 0 0 0 0 -1.9244 3.4055 1.1847 H 0 0 0 0 0 0 -1.7888 -0.7343 -0.0332 H 0 0 0 0 0 0 -2.7392 -1.4099 2.1245 H 0 0 0 0 0 0 -0.3100 0.9640 -3.4244 H 0 0 0 0 0 0 -1.6976 0.3938 -5.3847 H 0 0 0 0 0 0 -4.1793 0.5299 -5.2493 H 0 0 0 0 0 0 -5.2678 1.2500 -3.1302 H 0 0 0 0 0 0 -3.8935 1.8208 -1.1562 H 0 0 0 0 0 0 0.3260 0.5177 -0.2342 H 0 0 0 0 0 0 0.8225 4.9856 -0.0196 H 0 0 0 0 0 0 0.4676 5.9661 2.2654 H 0 0 0 0 0 0 1.4531 2.1710 4.0542 H 0 0 0 0 0 0 1.8181 1.1887 1.7690 H 0 0 0 0 0 0 2.8567 4.4898 5.6266 H 0 0 0 0 0 0 2.2437 6.9387 4.0967 H 0 0 0 0 0 0 4.7646 5.2140 4.3323 H 0 0 0 0 0 0 3.6352 5.1855 2.9989 H 0 0 0 0 0 0 4.1801 7.5168 2.4133 H 0 0 0 0 0 0 5.6409 6.5611 2.4642 H 0 0 0 0 0 0 5.9412 8.7633 3.6194 H 0 0 0 0 0 0 6.1964 7.4261 4.7131 H 0 0 0 0 0 0 3.6539 9.1135 4.4880 H 0 0 0 0 0 0 4.7893 9.1342 5.8142 H 0 0 0 0 0 0 2.7636 7.7694 6.3506 H 0 0 0 0 0 0 4.2237 6.8118 6.4151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 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 48 1 0 0 0 17 18 1 0 0 0 17 49 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 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC01325286 > 9_S_17_6_11_10 > -20.6562 > 7.03316e-05 > 1 > 9_S_17_6_11_10 > 17_S_18_9_49 > 30_S_27_31_54 $$$$ ZINC01333332 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -5.9847 4.2340 6.5722 C 0 0 0 0 0 0 -6.5308 2.8074 6.7230 C 0 0 0 0 0 0 -5.8463 1.7944 5.7884 C 0 0 1 0 0 0 -4.7689 1.8349 5.9627 H 0 0 0 0 0 0 -6.3150 0.3571 6.0529 C 0 0 0 0 0 0 -6.1228 2.1427 4.3917 N 0 0 2 0 0 0 -4.8150 2.5048 3.3409 S 0 0 0 0 0 0 -3.9012 3.3953 4.0709 O 0 0 0 0 0 0 -5.4091 2.9133 2.0613 O 0 0 0 0 0 0 -4.0321 0.9081 3.1330 C 0 0 0 0 0 0 -4.7676 -0.1489 2.5607 C 0 0 0 0 0 0 -4.1571 -1.4076 2.3781 C 0 0 0 0 0 0 -2.8102 -1.5923 2.7553 C 0 0 0 0 0 0 -2.0894 -0.5422 3.3644 C 0 0 0 0 0 0 -2.7019 0.7138 3.5541 C 0 0 0 0 0 0 -1.9827 -3.1628 2.4513 S 0 0 0 0 0 0 -2.7934 -4.2246 3.0623 O 0 0 0 0 0 0 -0.5640 -3.0037 2.8047 O 0 0 0 0 0 0 -2.0368 -3.3987 0.7360 N 0 0 1 0 0 0 -3.3222 -3.7636 0.1133 C 0 0 0 0 0 0 -3.1583 -4.6115 -1.1351 C 0 0 0 0 0 0 -3.4852 -4.0844 -2.4026 C 0 0 0 0 0 0 -3.3180 -4.8728 -3.5585 C 0 0 0 0 0 0 -2.8223 -6.1861 -3.4514 C 0 0 0 0 0 0 -2.4906 -6.7119 -2.1884 C 0 0 0 0 0 0 -2.6562 -5.9255 -1.0312 C 0 0 0 0 0 0 -2.6609 -6.9413 -4.5628 F 0 0 0 0 0 0 -1.1147 -2.5993 -0.0966 C 0 0 0 0 0 0 -1.5220 -1.1360 -0.2612 C 0 0 0 0 0 0 -2.5332 -0.8693 -0.9057 O 0 0 0 0 0 0 -0.7439 -0.2358 0.3628 N 0 0 0 0 0 0 -0.9545 1.1546 0.5791 C 0 0 0 0 0 0 -2.1572 1.8357 0.2644 C 0 0 0 0 0 0 -2.3089 3.1977 0.5869 C 0 0 0 0 0 0 -1.2650 3.8959 1.2199 C 0 0 0 0 0 0 -0.0638 3.2308 1.5267 C 0 0 0 0 0 0 0.0887 1.8673 1.2092 C 0 0 0 0 0 0 -6.1653 4.6340 5.5743 H 0 0 0 0 0 0 -6.4551 4.9092 7.2871 H 0 0 0 0 0 0 -4.9085 4.2635 6.7468 H 0 0 0 0 0 0 -7.6095 2.8064 6.5594 H 0 0 0 0 0 0 -6.3850 2.4924 7.7575 H 0 0 0 0 0 0 -5.8040 -0.3533 5.4026 H 0 0 0 0 0 0 -6.1090 0.0607 7.0819 H 0 0 0 0 0 0 -7.3873 0.2488 5.8857 H 0 0 0 0 0 0 -6.8101 2.8900 4.3142 H 0 0 0 0 0 0 -5.7919 0.0225 2.2617 H 0 0 0 0 0 0 -4.7149 -2.2236 1.9463 H 0 0 0 0 0 0 -1.0628 -0.6943 3.6640 H 0 0 0 0 0 0 -2.1535 1.5343 3.9945 H 0 0 0 0 0 0 -3.9182 -4.3426 0.8199 H 0 0 0 0 0 0 -3.9046 -2.8707 -0.1127 H 0 0 0 0 0 0 -3.8557 -3.0727 -2.4940 H 0 0 0 0 0 0 -3.5660 -4.4727 -4.5304 H 0 0 0 0 0 0 -2.1067 -7.7184 -2.1119 H 0 0 0 0 0 0 -2.3932 -6.3275 -0.0627 H 0 0 0 0 0 0 -1.0351 -3.0400 -1.0902 H 0 0 0 0 0 0 -0.1105 -2.6683 0.3225 H 0 0 0 0 0 0 0.0840 -0.6171 0.7941 H 0 0 0 0 0 0 -2.9942 1.3399 -0.2022 H 0 0 0 0 0 0 -3.2373 3.7032 0.3596 H 0 0 0 0 0 0 -1.3901 4.9393 1.4730 H 0 0 0 0 0 0 0.7381 3.7668 2.0133 H 0 0 0 0 0 0 1.0152 1.3747 1.4661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 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 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 50 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 28 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01333332 > 3_R_6_2_5_4 > -43.4253 > 9.70558e-05 > 1 > 3_R_6_2_5_4 > 6_R_7_3_46 > 19_S_16_28_20 $$$$ ZINC01342398 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 9.6384 5.3045 -3.9063 C 0 0 0 0 0 0 10.4376 4.2982 -3.0627 C 0 0 0 0 0 0 10.5003 4.6685 -1.6527 N 0 0 0 0 0 0 11.5299 5.1855 -0.9411 C 0 0 0 0 0 0 11.2343 5.3494 0.3528 N 0 0 0 0 0 0 9.9379 4.9216 0.5057 N 0 0 0 0 0 0 9.5518 4.5220 -0.7052 C 0 0 0 0 0 0 7.9639 3.8398 -1.0654 S 0 0 0 0 0 0 7.1605 4.0921 0.5574 C 0 0 0 0 0 0 5.6997 3.6453 0.6261 C 0 0 0 0 0 0 5.0286 3.9569 1.6064 O 0 0 0 0 0 0 5.2392 2.9330 -0.4173 N 0 0 0 0 0 0 3.9498 2.3832 -0.6493 C 0 0 0 0 0 0 3.6411 1.9970 -1.9697 C 0 0 0 0 0 0 2.3903 1.4302 -2.2792 C 0 0 0 0 0 0 1.4270 1.2251 -1.2632 C 0 0 0 0 0 0 1.7365 1.6102 0.0576 C 0 0 0 0 0 0 2.9871 2.1777 0.3666 C 0 0 0 0 0 0 0.1373 0.6764 -1.4973 N 0 0 0 0 0 0 -0.3208 -0.0116 -2.5566 C 0 0 0 0 0 0 0.3659 -0.3898 -3.5039 O 0 0 0 0 0 0 -1.7673 -0.4056 -2.4607 C 0 0 0 0 0 0 -2.7281 0.4642 -1.8947 C 0 0 0 0 0 0 -4.0836 0.0846 -1.8241 C 0 0 0 0 0 0 -4.5053 -1.1709 -2.3276 C 0 0 0 0 0 0 -3.5467 -2.0258 -2.9052 C 0 0 0 0 0 0 -2.1921 -1.6474 -2.9782 C 0 0 0 0 0 0 -5.8064 -1.6223 -2.2985 O 0 0 0 0 0 0 -6.7985 -0.7742 -1.7396 C 0 0 0 0 0 0 12.8493 5.5166 -1.4716 C 0 0 0 0 0 0 14.0058 5.0083 -0.8523 C 0 0 0 0 0 0 15.2591 5.3413 -1.3875 C 0 0 0 0 0 0 15.4074 6.1221 -2.4741 N 0 0 0 0 0 0 14.3016 6.6166 -3.0598 C 0 0 0 0 0 0 13.0034 6.3426 -2.6015 C 0 0 0 0 0 0 8.5983 5.3606 -3.5838 H 0 0 0 0 0 0 10.0556 6.3090 -3.8465 H 0 0 0 0 0 0 9.6370 5.0111 -4.9566 H 0 0 0 0 0 0 11.4496 4.1957 -3.4548 H 0 0 0 0 0 0 9.9873 3.3076 -3.1388 H 0 0 0 0 0 0 7.2049 5.1504 0.8177 H 0 0 0 0 0 0 7.7162 3.5515 1.3244 H 0 0 0 0 0 0 5.9125 2.8276 -1.1624 H 0 0 0 0 0 0 4.3580 2.1387 -2.7650 H 0 0 0 0 0 0 2.1923 1.1661 -3.3072 H 0 0 0 0 0 0 1.0217 1.4677 0.8548 H 0 0 0 0 0 0 3.1865 2.4408 1.3945 H 0 0 0 0 0 0 -0.5316 0.7799 -0.7525 H 0 0 0 0 0 0 -2.4396 1.4369 -1.5236 H 0 0 0 0 0 0 -4.7834 0.7786 -1.3845 H 0 0 0 0 0 0 -3.8568 -2.9820 -3.3009 H 0 0 0 0 0 0 -1.4738 -2.3154 -3.4333 H 0 0 0 0 0 0 -6.5962 -0.5625 -0.6888 H 0 0 0 0 0 0 -6.8767 0.1643 -2.2901 H 0 0 0 0 0 0 -7.7677 -1.2698 -1.7948 H 0 0 0 0 0 0 13.9305 4.3823 0.0255 H 0 0 0 0 0 0 16.1660 4.9687 -0.9346 H 0 0 0 0 0 0 14.4564 7.2492 -3.9215 H 0 0 0 0 0 0 12.1505 6.7751 -3.0996 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 7 1 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 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 41 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 43 1 0 0 0 13 18 2 0 0 0 13 14 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 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 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 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC01342398 > -32.1173 > 0.000106865 > 1 $$$$ ZINC01346473 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.1525 -6.1263 0.2801 C 0 0 0 0 0 0 0.4109 -4.7253 0.5240 C 0 0 0 0 0 0 -0.1819 -3.8365 -0.4115 O 0 0 0 0 0 0 0.1893 -2.5103 -0.3805 C 0 0 0 0 0 0 -0.4059 -1.6604 -1.3323 C 0 0 0 0 0 0 -0.0880 -0.2900 -1.3762 C 0 0 0 0 0 0 0.8349 0.2549 -0.4630 C 0 0 0 0 0 0 1.4370 -0.5893 0.4948 C 0 0 0 0 0 0 1.1180 -1.9604 0.5369 C 0 0 0 0 0 0 1.1125 1.5686 -0.5291 N 0 0 0 0 0 0 2.1044 2.3115 0.2321 C 0 0 0 0 0 0 1.9311 3.7876 0.0703 C 0 0 0 0 0 0 2.3380 4.4783 -0.9982 N 0 0 0 0 0 0 1.9502 5.7939 -0.7691 N 0 0 0 0 0 0 1.3235 5.8005 0.4134 C 0 0 0 0 0 0 1.2977 4.5727 0.9551 N 0 0 0 0 0 0 0.7112 4.1815 2.1789 C 0 0 0 0 0 0 -0.3895 3.2977 2.1842 C 0 0 0 0 0 0 -0.9659 2.8960 3.4047 C 0 0 0 0 0 0 -0.4455 3.3765 4.6222 C 0 0 0 0 0 0 0.6537 4.2574 4.6199 C 0 0 0 0 0 0 1.2336 4.6584 3.4005 C 0 0 0 0 0 0 0.5963 7.2175 1.1747 S 0 0 0 0 0 0 1.1010 8.4874 -0.0395 C 0 0 0 0 0 0 0.6490 9.9095 0.2944 C 0 0 0 0 0 0 1.0802 10.8359 -0.3877 O 0 0 0 0 0 0 -0.2043 10.0286 1.3270 N 0 0 0 0 0 0 -0.8109 11.1770 1.8874 C 0 0 0 0 0 0 -1.6557 10.9313 2.9905 C 0 0 0 0 0 0 -2.3070 12.0081 3.6183 C 0 0 0 0 0 0 -2.0980 13.3060 3.1269 C 0 0 0 0 0 0 -1.2438 13.4664 2.0239 C 0 0 0 0 0 0 -0.6221 12.4328 1.4286 N 0 0 0 0 0 0 -0.9678 14.8349 1.4422 C 0 0 0 0 0 0 0.2749 -6.8468 0.9774 H 0 0 0 0 0 0 -1.2353 -6.1381 0.4060 H 0 0 0 0 0 0 0.0705 -6.4650 -0.7318 H 0 0 0 0 0 0 1.4952 -4.7398 0.4019 H 0 0 0 0 0 0 0.1843 -4.4115 1.5441 H 0 0 0 0 0 0 -1.1151 -2.0675 -2.0377 H 0 0 0 0 0 0 -0.5632 0.3338 -2.1189 H 0 0 0 0 0 0 2.1494 -0.2052 1.2083 H 0 0 0 0 0 0 1.6016 -2.5691 1.2847 H 0 0 0 0 0 0 0.7539 2.0816 -1.3248 H 0 0 0 0 0 0 2.0537 2.0514 1.2895 H 0 0 0 0 0 0 3.1018 2.0394 -0.1160 H 0 0 0 0 0 0 -0.7905 2.9198 1.2539 H 0 0 0 0 0 0 -1.8069 2.2175 3.4055 H 0 0 0 0 0 0 -0.8892 3.0681 5.5583 H 0 0 0 0 0 0 1.0530 4.6252 5.5542 H 0 0 0 0 0 0 2.0776 5.3335 3.4065 H 0 0 0 0 0 0 2.1882 8.4864 -0.1275 H 0 0 0 0 0 0 0.7025 8.2275 -1.0209 H 0 0 0 0 0 0 -0.4312 9.1513 1.7663 H 0 0 0 0 0 0 -1.8122 9.9304 3.3633 H 0 0 0 0 0 0 -2.9568 11.8397 4.4645 H 0 0 0 0 0 0 -2.5814 14.1558 3.5861 H 0 0 0 0 0 0 -0.6150 14.7558 0.4131 H 0 0 0 0 0 0 -1.8710 15.4445 1.4452 H 0 0 0 0 0 0 -0.2017 15.3424 2.0278 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 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 1 0 0 0 11 45 1 0 0 0 11 46 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 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 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC01346473 > -38.375 > 8.61691e-05 > 1 $$$$ ZINC01436394 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.3285 10.2261 3.1970 C 0 0 0 0 0 0 -0.1876 9.7664 1.8272 C 0 0 0 0 0 0 -0.3438 8.2440 1.7308 C 0 0 0 0 0 0 -0.9396 7.7754 0.0620 S 0 0 0 0 0 0 0.1682 8.0370 -0.8650 O 0 0 0 0 0 0 -2.2314 8.4156 -0.2074 O 0 0 0 0 0 0 -1.1734 6.0187 0.1222 C 0 0 0 0 0 0 -0.2659 5.0854 -0.3174 C 0 0 0 0 0 0 1.0428 5.1429 -0.8827 C 0 0 0 0 0 0 1.6952 3.9898 -1.2438 C 0 0 0 0 0 0 1.0761 2.7367 -1.0609 C 0 0 0 0 0 0 -0.1815 2.6597 -0.5141 C 0 0 0 0 0 0 -0.8518 3.7959 -0.1398 N 0 0 0 0 0 0 -2.1102 3.9611 0.4567 C 0 0 0 0 0 0 -2.2924 5.3121 0.6315 C 0 0 0 0 0 0 -3.7391 6.1083 1.2873 S 0 0 0 0 0 0 -4.5034 5.0918 2.0185 O 0 0 0 0 0 0 -3.3304 7.3074 2.0268 O 0 0 0 0 0 0 -4.7315 6.5522 -0.1846 C 0 0 0 0 0 0 -5.9536 7.3831 0.2229 C 0 0 0 0 0 0 -6.8381 7.7624 -0.9717 C 0 0 0 0 0 0 -2.9452 2.7780 0.7330 C 0 0 0 0 0 0 -3.2084 1.9955 -0.1776 O 0 0 0 0 0 0 -3.2893 2.5624 2.0097 N 0 0 0 0 0 0 -3.8330 1.4042 2.4623 N 0 0 0 0 0 0 -3.9958 1.2407 3.7300 C 0 0 0 0 0 0 -3.7294 2.2611 4.7555 C 0 0 0 0 0 0 -4.2599 3.5237 4.7982 C 0 0 0 0 0 0 -3.7576 4.1557 5.9255 N 0 0 0 0 0 0 -3.9998 5.1021 6.1827 H 0 0 0 0 0 0 -2.9279 3.3089 6.6394 C 0 0 0 0 0 0 -2.9001 2.0798 5.9132 C 0 0 0 0 0 0 -2.1125 1.0299 6.4438 C 0 0 0 0 0 0 -1.3871 1.1971 7.6417 C 0 0 0 0 0 0 -1.4327 2.4214 8.3362 C 0 0 0 0 0 0 -2.2065 3.4837 7.8329 C 0 0 0 0 0 0 -0.3532 9.9320 3.9958 H 0 0 0 0 0 0 1.3088 9.8018 3.4156 H 0 0 0 0 0 0 0.4243 11.3120 3.2290 H 0 0 0 0 0 0 0.4908 10.1109 1.0450 H 0 0 0 0 0 0 -1.1499 10.2388 1.6223 H 0 0 0 0 0 0 -1.0537 7.8837 2.4698 H 0 0 0 0 0 0 0.6042 7.7353 1.8907 H 0 0 0 0 0 0 1.5247 6.1019 -1.0424 H 0 0 0 0 0 0 2.6886 4.0486 -1.6814 H 0 0 0 0 0 0 1.5906 1.8261 -1.3565 H 0 0 0 0 0 0 -0.6867 1.7096 -0.3679 H 0 0 0 0 0 0 -4.0982 7.1024 -0.8753 H 0 0 0 0 0 0 -5.0170 5.6197 -0.6679 H 0 0 0 0 0 0 -6.5431 6.8266 0.9532 H 0 0 0 0 0 0 -5.6176 8.2894 0.7298 H 0 0 0 0 0 0 -7.2219 6.8771 -1.4797 H 0 0 0 0 0 0 -7.6945 8.3543 -0.6470 H 0 0 0 0 0 0 -6.2849 8.3562 -1.7003 H 0 0 0 0 0 0 -3.1054 3.2553 2.7215 H 0 0 0 0 0 0 -4.3421 0.2676 4.0795 H 0 0 0 0 0 0 -4.9571 4.0115 4.1285 H 0 0 0 0 0 0 -2.0651 0.0873 5.9195 H 0 0 0 0 0 0 -0.7918 0.3818 8.0297 H 0 0 0 0 0 0 -0.8748 2.5434 9.2546 H 0 0 0 0 0 0 -2.2454 4.4226 8.3638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 15 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 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 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 2 0 0 0 16 19 1 0 0 0 19 20 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 21 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01436394 > -94.6365 > 9.405e-05 > 1 $$$$ ZINC01436395 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.8025 16.0862 2.0966 C 0 0 0 0 0 0 2.5930 15.2583 0.8220 C 0 0 0 0 0 0 2.8933 13.7683 1.0241 C 0 0 0 0 0 0 2.6531 12.8578 -0.5502 S 0 0 0 0 0 0 3.7683 13.2437 -1.4234 O 0 0 0 0 0 0 1.2890 13.0511 -1.0557 O 0 0 0 0 0 0 2.8665 11.1415 -0.1568 C 0 0 0 0 0 0 4.0368 10.4439 -0.3139 C 0 0 0 0 0 0 5.3653 10.7937 -0.6996 C 0 0 0 0 0 0 6.3434 9.8341 -0.7724 C 0 0 0 0 0 0 6.0411 8.4926 -0.4682 C 0 0 0 0 0 0 4.7671 8.1364 -0.0993 C 0 0 0 0 0 0 3.7669 9.0739 -0.0177 N 0 0 0 0 0 0 2.4078 8.9545 0.3327 C 0 0 0 0 0 0 1.8969 10.2374 0.3486 C 0 0 0 0 0 0 0.2493 10.7482 0.8072 S 0 0 0 0 0 0 -0.2726 9.7562 1.7567 O 0 0 0 0 0 0 0.2761 12.1415 1.2609 O 0 0 0 0 0 0 -0.7183 10.5994 -0.7366 C 0 0 0 0 0 0 -2.1635 11.0589 -0.5112 C 0 0 0 0 0 0 -3.0265 10.9416 -1.7740 C 0 0 0 0 0 0 1.8184 7.6071 0.5406 C 0 0 0 0 0 0 2.1815 6.6630 -0.1580 O 0 0 0 0 0 0 0.9315 7.4536 1.5286 N 0 0 0 0 0 0 0.3538 6.2768 1.8590 N 0 0 0 0 0 0 -0.5933 6.3227 2.7245 C 0 0 0 0 0 0 -1.3018 5.1168 3.1659 C 0 0 0 0 0 0 -2.3042 5.1122 4.0993 C 0 0 0 0 0 0 -2.7303 3.8021 4.2597 N 0 0 0 0 0 0 -3.4647 3.5259 4.8944 H 0 0 0 0 0 0 -2.0180 2.9457 3.4388 C 0 0 0 0 0 0 -1.0912 3.7618 2.7211 C 0 0 0 0 0 0 -0.2370 3.1054 1.8007 C 0 0 0 0 0 0 -0.3014 1.7100 1.6065 C 0 0 0 0 0 0 -1.2255 0.9333 2.3307 C 0 0 0 0 0 0 -2.0891 1.5539 3.2520 C 0 0 0 0 0 0 2.1517 15.7439 2.9019 H 0 0 0 0 0 0 3.8335 16.0251 2.4458 H 0 0 0 0 0 0 2.5769 17.1377 1.9156 H 0 0 0 0 0 0 3.2241 15.6494 0.0223 H 0 0 0 0 0 0 1.5635 15.3722 0.4777 H 0 0 0 0 0 0 2.2428 13.3457 1.7838 H 0 0 0 0 0 0 3.9233 13.6084 1.3345 H 0 0 0 0 0 0 5.6071 11.8224 -0.9457 H 0 0 0 0 0 0 7.3504 10.1127 -1.0725 H 0 0 0 0 0 0 6.8147 7.7318 -0.5310 H 0 0 0 0 0 0 4.5157 7.1072 0.1351 H 0 0 0 0 0 0 -0.2299 11.2076 -1.4953 H 0 0 0 0 0 0 -0.6664 9.5597 -1.0542 H 0 0 0 0 0 0 -2.6101 10.4724 0.2931 H 0 0 0 0 0 0 -2.1605 12.0946 -0.1666 H 0 0 0 0 0 0 -4.0450 11.2795 -1.5798 H 0 0 0 0 0 0 -2.6265 11.5519 -2.5845 H 0 0 0 0 0 0 -3.0819 9.9104 -2.1242 H 0 0 0 0 0 0 0.5492 8.2770 1.9914 H 0 0 0 0 0 0 -0.8991 7.2772 3.1575 H 0 0 0 0 0 0 -2.7435 5.9284 4.6568 H 0 0 0 0 0 0 0.4764 3.6893 1.2367 H 0 0 0 0 0 0 0.3628 1.2365 0.8968 H 0 0 0 0 0 0 -1.2704 -0.1360 2.1773 H 0 0 0 0 0 0 -2.7992 0.9618 3.8083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 15 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 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 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 2 0 0 0 16 19 1 0 0 0 19 20 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 21 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01436395 > -96.9218 > 8.65765e-05 > 1 $$$$ ZINC01437595 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 7.7211 -4.1886 0.2093 C 0 0 0 0 0 0 8.8192 -4.9899 -0.1615 C 0 0 0 0 0 0 9.0861 -6.1951 0.5199 C 0 0 0 0 0 0 8.2534 -6.5743 1.5976 C 0 0 0 0 0 0 7.1562 -5.7725 1.9696 C 0 0 0 0 0 0 6.8779 -4.5746 1.2771 C 0 0 0 0 0 0 5.7245 -3.7563 1.6854 C 0 0 0 0 0 0 5.4130 -2.6682 1.0773 N 0 0 0 0 0 0 4.3341 -1.9844 1.5296 N 0 0 0 0 0 0 3.9036 -0.8256 1.0077 C 0 0 0 0 0 0 4.4774 -0.2266 0.0993 O 0 0 0 0 0 0 2.6893 -0.2430 1.6705 C 0 0 0 0 0 0 1.6369 -1.0702 2.1294 C 0 0 0 0 0 0 0.5023 -0.5025 2.7418 C 0 0 0 0 0 0 0.4012 0.8925 2.8960 C 0 0 0 0 0 0 1.4346 1.7306 2.4020 C 0 0 0 0 0 0 2.5708 1.1577 1.8005 C 0 0 0 0 0 0 1.3546 3.1003 2.5052 O 0 0 0 0 0 0 0.0484 3.5925 2.7814 C 0 0 0 0 0 0 -0.5765 2.7722 3.9207 C 0 0 0 0 0 0 -0.7125 1.4151 3.5128 O 0 0 0 0 0 0 10.2449 -7.0126 0.1114 C 0 0 0 0 0 0 10.2403 -8.2865 -0.0894 N 0 0 0 0 0 0 9.0675 -8.9702 -0.0555 N 0 0 0 0 0 0 8.9528 -10.3019 -0.1599 C 0 0 0 0 0 0 9.9085 -11.0731 -0.2253 O 0 0 0 0 0 0 7.5443 -10.8178 -0.0941 C 0 0 0 0 0 0 6.4737 -10.1023 -0.6813 C 0 0 0 0 0 0 5.1613 -10.6103 -0.6202 C 0 0 0 0 0 0 4.9041 -11.8394 0.0148 C 0 0 0 0 0 0 5.9718 -12.5598 0.6109 C 0 0 0 0 0 0 7.2831 -12.0538 0.5360 C 0 0 0 0 0 0 5.7554 -13.7555 1.2569 O 0 0 0 0 0 0 4.3936 -14.0137 1.5794 C 0 0 0 0 0 0 3.5083 -13.6994 0.3634 C 0 0 0 0 0 0 3.6137 -12.3161 0.0449 O 0 0 0 0 0 0 7.5322 -3.2716 -0.3327 H 0 0 0 0 0 0 9.4505 -4.6751 -0.9808 H 0 0 0 0 0 0 8.4628 -7.4774 2.1547 H 0 0 0 0 0 0 6.5338 -6.0827 2.7971 H 0 0 0 0 0 0 5.1294 -4.1026 2.5322 H 0 0 0 0 0 0 3.8432 -2.3773 2.3163 H 0 0 0 0 0 0 1.6821 -2.1423 2.0057 H 0 0 0 0 0 0 -0.2972 -1.1362 3.0968 H 0 0 0 0 0 0 3.3562 1.8008 1.4282 H 0 0 0 0 0 0 0.1191 4.6431 3.0630 H 0 0 0 0 0 0 -0.5663 3.5390 1.8816 H 0 0 0 0 0 0 0.0374 2.8288 4.8208 H 0 0 0 0 0 0 -1.5611 3.1644 4.1757 H 0 0 0 0 0 0 11.1869 -6.4842 -0.0406 H 0 0 0 0 0 0 8.2341 -8.4146 0.0541 H 0 0 0 0 0 0 6.6489 -9.1708 -1.1998 H 0 0 0 0 0 0 4.3473 -10.0665 -1.0768 H 0 0 0 0 0 0 8.0956 -12.6156 0.9754 H 0 0 0 0 0 0 4.0969 -13.4138 2.4409 H 0 0 0 0 0 0 4.2912 -15.0610 1.8639 H 0 0 0 0 0 0 2.4662 -13.9337 0.5808 H 0 0 0 0 0 0 3.8029 -14.3019 -0.4971 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 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 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 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 45 1 0 0 0 18 19 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 20 48 1 0 0 0 20 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 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 36 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01437595 > 48.8331 > 5.03869e-05 > 1 $$$$ ZINC01437596 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 7.8946 -3.1634 -0.1488 C 0 0 0 0 0 0 9.1220 -3.8538 -0.1003 C 0 0 0 0 0 0 9.1498 -5.2670 -0.0750 C 0 0 0 0 0 0 7.9290 -5.9751 -0.0994 C 0 0 0 0 0 0 6.7012 -5.2845 -0.1484 C 0 0 0 0 0 0 6.6725 -3.8735 -0.1734 C 0 0 0 0 0 0 5.3752 -3.1800 -0.2246 C 0 0 0 0 0 0 5.2850 -1.8983 -0.2436 N 0 0 0 0 0 0 4.0421 -1.3606 -0.2924 N 0 0 0 0 0 0 3.7883 -0.0430 -0.2886 C 0 0 0 0 0 0 4.6534 0.8239 -0.1751 O 0 0 0 0 0 0 2.3335 0.3223 -0.3502 C 0 0 0 0 0 0 1.4260 -0.4151 -1.1470 C 0 0 0 0 0 0 0.0661 -0.0508 -1.1972 C 0 0 0 0 0 0 -0.4012 1.0542 -0.4617 C 0 0 0 0 0 0 0.5110 1.8223 0.3079 C 0 0 0 0 0 0 1.8667 1.4477 0.3629 C 0 0 0 0 0 0 0.0964 2.9286 1.0130 O 0 0 0 0 0 0 -1.1724 3.4356 0.6158 C 0 0 0 0 0 0 -2.1716 2.2743 0.4957 C 0 0 0 0 0 0 -1.7383 1.3747 -0.5191 O 0 0 0 0 0 0 10.4161 -6.0156 -0.0240 C 0 0 0 0 0 0 11.5582 -5.4271 -0.0057 N 0 0 0 0 0 0 12.6632 -6.2101 0.0427 N 0 0 0 0 0 0 13.9211 -5.7428 0.0380 C 0 0 0 0 0 0 14.2127 -4.5533 -0.0759 O 0 0 0 0 0 0 14.9887 -6.7964 0.0990 C 0 0 0 0 0 0 14.8304 -7.9547 0.8961 C 0 0 0 0 0 0 15.8479 -8.9278 0.9456 C 0 0 0 0 0 0 17.0342 -8.7535 0.2091 C 0 0 0 0 0 0 17.2164 -7.5752 -0.5608 C 0 0 0 0 0 0 16.1923 -6.6111 -0.6151 C 0 0 0 0 0 0 18.3767 -7.3552 -1.2669 O 0 0 0 0 0 0 19.4690 -8.1763 -0.8705 C 0 0 0 0 0 0 18.9954 -9.6332 -0.7497 C 0 0 0 0 0 0 18.0025 -9.7298 0.2658 O 0 0 0 0 0 0 7.9012 -2.0820 -0.1669 H 0 0 0 0 0 0 10.0428 -3.2867 -0.0828 H 0 0 0 0 0 0 7.9249 -7.0555 -0.0810 H 0 0 0 0 0 0 5.7800 -5.8490 -0.1662 H 0 0 0 0 0 0 4.4730 -3.7937 -0.2456 H 0 0 0 0 0 0 3.2694 -2.0055 -0.3217 H 0 0 0 0 0 0 1.7639 -1.2553 -1.7357 H 0 0 0 0 0 0 -0.6260 -0.6186 -1.8016 H 0 0 0 0 0 0 2.5570 2.0349 0.9525 H 0 0 0 0 0 0 -1.5134 4.1559 1.3594 H 0 0 0 0 0 0 -1.0792 3.9678 -0.3320 H 0 0 0 0 0 0 -2.2658 1.7445 1.4447 H 0 0 0 0 0 0 -3.1612 2.6498 0.2353 H 0 0 0 0 0 0 10.3601 -7.1052 -0.0025 H 0 0 0 0 0 0 12.5133 -7.2053 0.0724 H 0 0 0 0 0 0 13.9372 -8.1021 1.4855 H 0 0 0 0 0 0 15.7224 -9.8140 1.5502 H 0 0 0 0 0 0 16.3352 -5.7164 -1.2050 H 0 0 0 0 0 0 19.8763 -7.8202 0.0769 H 0 0 0 0 0 0 20.2611 -8.0938 -1.6148 H 0 0 0 0 0 0 19.8304 -10.2839 -0.4900 H 0 0 0 0 0 0 18.5908 -9.9889 -1.6984 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 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 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 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 45 1 0 0 0 18 19 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 20 48 1 0 0 0 20 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 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 36 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01437596 > 44.7338 > 9.96118e-05 > 1 $$$$ ZINC01444544 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -7.1950 1.8363 -2.3087 C 0 0 0 0 0 0 -7.1197 0.5890 -1.5482 N 0 0 2 0 0 0 -6.0655 -0.6376 -2.1169 S 0 0 0 0 0 0 -6.2751 -0.7110 -3.5703 O 0 0 0 0 0 0 -6.2985 -1.8168 -1.2729 O 0 0 0 0 0 0 -4.4148 0.0265 -1.7944 C 0 0 0 0 0 0 -3.5872 0.2280 -2.9167 C 0 0 0 0 0 0 -2.2979 0.7598 -2.7592 C 0 0 0 0 0 0 -1.8318 1.0942 -1.4769 C 0 0 0 0 0 0 -2.6412 0.9032 -0.3296 C 0 0 0 0 0 0 -3.9520 0.3614 -0.4903 C 0 0 0 0 0 0 -4.7588 0.1712 0.6559 C 0 0 0 0 0 0 -4.2892 0.5188 1.9317 C 0 0 0 0 0 0 -3.0024 1.0555 2.0862 C 0 0 0 0 0 0 -2.1573 1.2406 0.9667 C 0 0 0 0 0 0 -0.8540 1.8059 1.1103 N 0 0 0 0 0 0 -0.0442 1.8104 2.1835 C 0 0 0 0 0 0 -0.2769 1.2042 3.2279 O 0 0 0 0 0 0 1.2773 2.5830 2.0220 C 0 0 1 0 0 0 1.1018 3.4775 1.4212 H 0 0 0 0 0 0 1.8328 2.9929 3.4057 C 0 0 0 0 0 0 3.0978 3.8328 3.3427 C 0 0 0 0 0 0 4.3457 3.2673 3.6816 C 0 0 0 0 0 0 5.5173 4.0459 3.6127 C 0 0 0 0 0 0 5.4463 5.3922 3.2061 C 0 0 0 0 0 0 4.2025 5.9605 2.8697 C 0 0 0 0 0 0 3.0303 5.1828 2.9385 C 0 0 0 0 0 0 2.2558 1.7231 1.3654 N 0 0 0 0 0 0 2.2981 1.4718 0.0154 C 0 0 0 0 0 0 1.5217 1.9279 -0.8230 O 0 0 0 0 0 0 3.3122 0.6501 -0.2328 O 0 0 0 0 0 0 3.5549 0.2377 -1.5674 C 0 0 0 0 0 0 4.7807 -0.6484 -1.6700 C 0 0 0 0 0 0 5.9991 -0.2427 -1.0856 C 0 0 0 0 0 0 7.1424 -1.0588 -1.1926 C 0 0 0 0 0 0 7.0720 -2.2814 -1.8883 C 0 0 0 0 0 0 5.8588 -2.6869 -2.4779 C 0 0 0 0 0 0 4.7153 -1.8707 -2.3709 C 0 0 0 0 0 0 -6.2090 2.2957 -2.3851 H 0 0 0 0 0 0 -7.5665 1.6427 -3.3163 H 0 0 0 0 0 0 -7.8686 2.5378 -1.8165 H 0 0 0 0 0 0 -8.0379 0.1729 -1.4011 H 0 0 0 0 0 0 -3.9440 -0.0283 -3.9035 H 0 0 0 0 0 0 -1.6645 0.9106 -3.6218 H 0 0 0 0 0 0 -0.8351 1.4961 -1.4028 H 0 0 0 0 0 0 -5.7535 -0.2413 0.5855 H 0 0 0 0 0 0 -4.9193 0.3736 2.7972 H 0 0 0 0 0 0 -2.6839 1.3235 3.0826 H 0 0 0 0 0 0 -0.4364 2.1868 0.2723 H 0 0 0 0 0 0 1.0792 3.5688 3.9459 H 0 0 0 0 0 0 2.0203 2.1115 4.0222 H 0 0 0 0 0 0 4.4110 2.2360 3.9970 H 0 0 0 0 0 0 6.4710 3.6106 3.8739 H 0 0 0 0 0 0 6.3450 5.9896 3.1545 H 0 0 0 0 0 0 4.1473 6.9940 2.5597 H 0 0 0 0 0 0 2.0801 5.6267 2.6788 H 0 0 0 0 0 0 2.9535 1.2602 1.9252 H 0 0 0 0 0 0 2.6828 -0.2965 -1.9476 H 0 0 0 0 0 0 3.7029 1.1118 -2.2034 H 0 0 0 0 0 0 6.0561 0.6951 -0.5515 H 0 0 0 0 0 0 8.0731 -0.7468 -0.7411 H 0 0 0 0 0 0 7.9487 -2.9079 -1.9701 H 0 0 0 0 0 0 5.8055 -3.6245 -3.0123 H 0 0 0 0 0 0 3.7883 -2.1881 -2.8264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 45 1 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 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 49 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 28 1 0 0 0 21 22 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 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC01444544 > 19_R_28_17_21_20 > -26.7098 > 9.34948e-05 > 1 > 2_R_3_1_42 > 19_R_28_17_21_20 $$$$ ZINC01444545 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 4.3498 5.8036 3.0603 C 0 0 0 0 0 0 5.1578 4.7534 2.4408 N 0 0 2 0 0 0 5.1549 3.2009 3.1679 S 0 0 0 0 0 0 5.2981 3.4293 4.6133 O 0 0 0 0 0 0 6.1451 2.3946 2.4421 O 0 0 0 0 0 0 3.4939 2.5690 2.8350 C 0 0 0 0 0 0 2.6963 2.2721 3.9580 C 0 0 0 0 0 0 1.3865 1.7960 3.7904 C 0 0 0 0 0 0 0.8678 1.6184 2.4971 C 0 0 0 0 0 0 1.6462 1.9087 1.3493 C 0 0 0 0 0 0 2.9794 2.3889 1.5199 C 0 0 0 0 0 0 3.7571 2.6708 0.3723 C 0 0 0 0 0 0 3.2335 2.4818 -0.9160 C 0 0 0 0 0 0 1.9221 2.0116 -1.0806 C 0 0 0 0 0 0 1.1093 1.7316 0.0426 C 0 0 0 0 0 0 -0.2144 1.2235 -0.1183 N 0 0 0 0 0 0 -1.0674 1.4050 -1.1409 C 0 0 0 0 0 0 -0.8628 2.1710 -2.0813 O 0 0 0 0 0 0 -2.3983 0.6375 -1.0492 C 0 0 2 0 0 0 -2.2219 -0.3389 -0.5937 H 0 0 0 0 0 0 -3.0055 0.4462 -2.4584 C 0 0 0 0 0 0 -4.2869 -0.3707 -2.4766 C 0 0 0 0 0 0 -4.2388 -1.7655 -2.2700 C 0 0 0 0 0 0 -5.4260 -2.5232 -2.2762 C 0 0 0 0 0 0 -6.6654 -1.8900 -2.4906 C 0 0 0 0 0 0 -6.7171 -0.4985 -2.7001 C 0 0 0 0 0 0 -5.5306 0.2603 -2.6938 C 0 0 0 0 0 0 -3.3384 1.4040 -0.2390 N 0 0 0 0 0 0 -3.3275 1.4590 1.1337 C 0 0 0 0 0 0 -2.5248 0.8845 1.8681 O 0 0 0 0 0 0 -4.3250 2.2391 1.5360 O 0 0 0 0 0 0 -4.5215 2.4461 2.9249 C 0 0 0 0 0 0 -5.7334 3.3143 3.2013 C 0 0 0 0 0 0 -5.6403 4.3941 4.1041 C 0 0 0 0 0 0 -6.7704 5.1915 4.3725 C 0 0 0 0 0 0 -7.9982 4.9089 3.7428 C 0 0 0 0 0 0 -8.0966 3.8276 2.8457 C 0 0 0 0 0 0 -6.9667 3.0302 2.5773 C 0 0 0 0 0 0 4.7040 6.0057 4.0724 H 0 0 0 0 0 0 4.4144 6.7222 2.4771 H 0 0 0 0 0 0 3.3042 5.4982 3.1131 H 0 0 0 0 0 0 6.1266 5.0404 2.3109 H 0 0 0 0 0 0 3.0930 2.4098 4.9533 H 0 0 0 0 0 0 0.7780 1.5680 4.6539 H 0 0 0 0 0 0 -0.1435 1.2559 2.4144 H 0 0 0 0 0 0 4.7715 3.0304 0.4509 H 0 0 0 0 0 0 3.8422 2.6940 -1.7830 H 0 0 0 0 0 0 1.5583 1.8637 -2.0868 H 0 0 0 0 0 0 -0.6036 0.7248 0.6702 H 0 0 0 0 0 0 -3.1917 1.4121 -2.9321 H 0 0 0 0 0 0 -2.2821 -0.0573 -3.1023 H 0 0 0 0 0 0 -3.2921 -2.2594 -2.1049 H 0 0 0 0 0 0 -5.3856 -3.5911 -2.1175 H 0 0 0 0 0 0 -7.5756 -2.4720 -2.4968 H 0 0 0 0 0 0 -7.6676 -0.0130 -2.8680 H 0 0 0 0 0 0 -5.5813 1.3270 -2.8580 H 0 0 0 0 0 0 -4.0542 1.9425 -0.6995 H 0 0 0 0 0 0 -4.6591 1.4866 3.4257 H 0 0 0 0 0 0 -3.6320 2.9111 3.3528 H 0 0 0 0 0 0 -4.7022 4.6160 4.5921 H 0 0 0 0 0 0 -6.6960 6.0202 5.0620 H 0 0 0 0 0 0 -8.8648 5.5207 3.9487 H 0 0 0 0 0 0 -9.0387 3.6093 2.3637 H 0 0 0 0 0 0 -7.0457 2.2005 1.8893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 45 1 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 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 49 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 28 1 0 0 0 21 22 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 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC01444545 > 19_S_28_17_21_20 > -26.8391 > 0.000106972 > 1 > 2_R_3_1_42 > 19_S_28_17_21_20 $$$$ ZINC01454023 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.3212 4.5040 7.2081 C 0 0 0 0 0 0 0.9046 5.9577 7.0461 C 0 0 0 0 0 0 0.5460 6.6977 8.1927 C 0 0 0 0 0 0 0.1554 8.0441 8.0786 C 0 0 0 0 0 0 0.1249 8.6590 6.8146 C 0 0 0 0 0 0 0.4811 7.9289 5.6653 C 0 0 0 0 0 0 0.8674 6.5699 5.7677 C 0 0 0 0 0 0 1.2525 5.7809 4.6487 N 0 0 0 0 0 0 1.1119 6.0044 3.3296 C 0 0 0 0 0 0 0.5738 6.9914 2.8332 O 0 0 0 0 0 0 1.6259 4.9036 2.4033 C 0 0 0 0 0 0 3.1122 4.0514 3.0097 S 0 0 0 0 0 0 2.9797 2.4381 2.2761 C 0 0 0 0 0 0 2.6673 1.3423 3.0077 C 0 0 0 0 0 0 2.5355 0.0371 2.3611 C 0 0 0 0 0 0 2.4288 -1.0452 2.9299 O 0 0 0 0 0 0 2.6077 0.0933 1.0192 N 0 0 0 0 0 0 2.3585 1.3083 0.2356 C 0 0 2 0 0 0 2.7368 1.1025 -0.7668 H 0 0 0 0 0 0 3.1300 2.3864 0.8807 N 0 0 0 0 0 0 4.1094 3.0387 0.1923 C 0 0 0 0 0 0 3.9118 3.4337 -1.1536 C 0 0 0 0 0 0 4.9307 4.0866 -1.8740 C 0 0 0 0 0 0 6.1710 4.3466 -1.2643 C 0 0 0 0 0 0 6.3905 3.9475 0.0662 C 0 0 0 0 0 0 5.3703 3.2953 0.7848 C 0 0 0 0 0 0 0.8647 1.6444 0.1015 C 0 0 0 0 0 0 0.4570 2.9591 -0.2076 C 0 0 0 0 0 0 -0.9058 3.2819 -0.3287 C 0 0 0 0 0 0 -1.8986 2.2888 -0.1521 C 0 0 0 0 0 0 -1.5062 0.9633 0.1413 C 0 0 0 0 0 0 -0.1289 0.6501 0.2562 C 0 0 0 0 0 0 -2.5133 0.0339 0.2989 O 0 0 0 0 0 0 -2.1760 -1.2629 0.7679 C 0 0 0 0 0 0 -3.2518 2.5367 -0.2511 O 0 0 0 0 0 0 -3.6828 3.8741 -0.4528 C 0 0 0 0 0 0 2.4586 1.3926 4.4207 C 0 0 0 0 0 0 2.2758 1.5344 5.5580 N 0 0 0 0 0 0 2.3441 4.3541 6.8613 H 0 0 0 0 0 0 1.2767 4.1889 8.2508 H 0 0 0 0 0 0 0.6615 3.8490 6.6380 H 0 0 0 0 0 0 0.5683 6.2358 9.1691 H 0 0 0 0 0 0 -0.1182 8.6053 8.9604 H 0 0 0 0 0 0 -0.1698 9.6941 6.7232 H 0 0 0 0 0 0 0.4558 8.4411 4.7160 H 0 0 0 0 0 0 1.6844 4.8999 4.8820 H 0 0 0 0 0 0 1.8326 5.3185 1.4168 H 0 0 0 0 0 0 0.8237 4.1755 2.2872 H 0 0 0 0 0 0 2.6142 -0.7872 0.5301 H 0 0 0 0 0 0 2.9725 3.2549 -1.6541 H 0 0 0 0 0 0 4.7597 4.3902 -2.8968 H 0 0 0 0 0 0 6.9534 4.8488 -1.8159 H 0 0 0 0 0 0 7.3432 4.1396 0.5384 H 0 0 0 0 0 0 5.5707 2.9891 1.8011 H 0 0 0 0 0 0 1.1879 3.7419 -0.3405 H 0 0 0 0 0 0 -1.1654 4.3043 -0.5566 H 0 0 0 0 0 0 0.1743 -0.3619 0.4695 H 0 0 0 0 0 0 -1.5681 -1.8031 0.0413 H 0 0 0 0 0 0 -1.6493 -1.2198 1.7224 H 0 0 0 0 0 0 -3.0897 -1.8366 0.9225 H 0 0 0 0 0 0 -3.3445 4.5288 0.3516 H 0 0 0 0 0 0 -3.3348 4.2649 -1.4098 H 0 0 0 0 0 0 -4.7723 3.9020 -0.4630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 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 37 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 19 1 0 0 0 18 20 1 0 0 0 18 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 50 1 0 0 0 23 24 1 0 0 0 23 51 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 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 38 3 0 0 0 M END > ZINC01454023 > 18_R_20_17_27_19 > 22.8847 > 0.000107488 > 1 > 18_R_20_17_27_19 $$$$ ZINC01471091 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 4.4578 -5.1751 -2.1906 C 0 0 0 0 0 0 3.0768 -4.5557 -2.1477 C 0 0 0 0 0 0 1.9846 -5.3172 -1.6803 C 0 0 0 0 0 0 0.7012 -4.7414 -1.6085 C 0 0 0 0 0 0 0.5177 -3.4017 -1.9986 C 0 0 0 0 0 0 1.6009 -2.6381 -2.4775 C 0 0 0 0 0 0 2.8827 -3.2177 -2.5532 C 0 0 0 0 0 0 -1.0958 -2.6443 -1.8264 S 0 0 0 0 0 0 -2.1415 -3.6542 -2.0427 O 0 0 0 0 0 0 -1.1225 -1.3646 -2.5545 O 0 0 0 0 0 0 -1.1630 -2.2473 -0.1297 N 0 0 0 0 0 0 -1.3444 -0.8439 0.2276 C 0 0 0 0 0 0 -0.0980 0.0117 -0.0829 C 0 0 1 0 0 0 0.4327 -0.3665 -0.9544 H 0 0 0 0 0 0 -0.4428 1.4855 -0.3549 C 0 0 0 0 0 0 0.7577 2.2428 -0.6648 N 0 0 0 0 0 0 1.4889 3.0492 0.2126 C 0 0 0 0 0 0 1.2637 3.3505 1.5726 C 0 0 0 0 0 0 2.1500 4.1955 2.2650 C 0 0 0 0 0 0 3.2633 4.7409 1.6004 C 0 0 0 0 0 0 3.4917 4.4389 0.2444 C 0 0 0 0 0 0 2.6160 3.5904 -0.4713 C 0 0 0 0 0 0 2.5675 3.0855 -1.8151 C 0 0 0 0 0 0 1.4115 2.2579 -1.8998 C 0 0 0 0 0 0 1.0871 1.5983 -3.1045 C 0 0 0 0 0 0 1.9063 1.7542 -4.2372 C 0 0 0 0 0 0 3.0497 2.5708 -4.1687 C 0 0 0 0 0 0 3.3745 3.2297 -2.9673 C 0 0 0 0 0 0 0.8036 -0.0536 1.0062 O 0 0 0 0 0 0 -1.2167 -3.1844 0.8409 C 0 0 0 0 0 0 -2.4374 -3.8534 1.0712 C 0 0 0 0 0 0 -2.5310 -4.8581 2.0521 C 0 0 0 0 0 0 -1.4007 -5.1990 2.8166 C 0 0 0 0 0 0 -0.1799 -4.5331 2.6008 C 0 0 0 0 0 0 -0.0781 -3.5264 1.6125 C 0 0 0 0 0 0 1.1274 -2.8115 1.4067 N 0 0 0 0 0 0 2.3798 -3.2880 1.4222 C 0 0 0 0 0 0 2.6736 -4.4581 1.6579 O 0 0 0 0 0 0 3.4808 -2.2844 1.1113 C 0 0 0 0 0 0 4.4142 -6.1800 -2.6115 H 0 0 0 0 0 0 5.1422 -4.5831 -2.7987 H 0 0 0 0 0 0 4.8664 -5.2435 -1.1817 H 0 0 0 0 0 0 2.1304 -6.3373 -1.3540 H 0 0 0 0 0 0 -0.1376 -5.3083 -1.2305 H 0 0 0 0 0 0 1.4476 -1.6119 -2.7773 H 0 0 0 0 0 0 3.7148 -2.6284 -2.9115 H 0 0 0 0 0 0 -1.6431 -0.7326 1.2716 H 0 0 0 0 0 0 -2.1922 -0.4851 -0.3585 H 0 0 0 0 0 0 -1.1273 1.5651 -1.2007 H 0 0 0 0 0 0 -0.9513 1.9365 0.4973 H 0 0 0 0 0 0 0.4127 2.9377 2.0937 H 0 0 0 0 0 0 1.9754 4.4269 3.3060 H 0 0 0 0 0 0 3.9441 5.3915 2.1302 H 0 0 0 0 0 0 4.3497 4.8589 -0.2593 H 0 0 0 0 0 0 0.2092 0.9712 -3.1690 H 0 0 0 0 0 0 1.6547 1.2501 -5.1593 H 0 0 0 0 0 0 3.6786 2.6941 -5.0386 H 0 0 0 0 0 0 4.2542 3.8545 -2.9217 H 0 0 0 0 0 0 1.4316 0.6523 0.8881 H 0 0 0 0 0 0 -3.3061 -3.6079 0.4770 H 0 0 0 0 0 0 -3.4689 -5.3700 2.2123 H 0 0 0 0 0 0 -1.4673 -5.9704 3.5703 H 0 0 0 0 0 0 0.6767 -4.7994 3.2032 H 0 0 0 0 0 0 1.0084 -1.8301 1.1576 H 0 0 0 0 0 0 3.2887 -1.7899 0.1593 H 0 0 0 0 0 0 3.5379 -1.5295 1.8951 H 0 0 0 0 0 0 4.4458 -2.7872 1.0455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 30 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 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 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC01471091 > 13_R_29_12_15_14 > -21.0515 > 8.27993e-05 > 1 > 13_R_29_12_15_14 $$$$ ZINC01471092 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 12.3477 3.5603 -3.5303 C 0 0 0 0 0 0 10.9030 3.3863 -3.1108 C 0 0 0 0 0 0 9.8723 3.5073 -4.0673 C 0 0 0 0 0 0 8.5294 3.3210 -3.6849 C 0 0 0 0 0 0 8.2248 3.0051 -2.3471 C 0 0 0 0 0 0 9.2468 2.8940 -1.3844 C 0 0 0 0 0 0 10.5888 3.0860 -1.7682 C 0 0 0 0 0 0 6.5273 2.6777 -1.8765 S 0 0 0 0 0 0 5.6123 3.4648 -2.7158 O 0 0 0 0 0 0 6.4133 2.6838 -0.4103 O 0 0 0 0 0 0 6.2787 1.0289 -2.3628 N 0 0 0 0 0 0 5.5214 0.1483 -1.4735 C 0 0 0 0 0 0 3.9933 0.3070 -1.6080 C 0 0 2 0 0 0 3.7221 0.3810 -2.6617 H 0 0 0 0 0 0 3.3929 1.5022 -0.8382 C 0 0 0 0 0 0 1.9569 1.5926 -1.0424 N 0 0 0 0 0 0 1.3276 2.2354 -2.1117 C 0 0 0 0 0 0 1.8855 2.9388 -3.2004 C 0 0 0 0 0 0 1.0479 3.5084 -4.1764 C 0 0 0 0 0 0 -0.3484 3.3758 -4.0665 C 0 0 0 0 0 0 -0.9066 2.6753 -2.9799 C 0 0 0 0 0 0 -0.0844 2.0950 -1.9864 C 0 0 0 0 0 0 -0.3192 1.3387 -0.7881 C 0 0 0 0 0 0 0.9588 1.0458 -0.2300 C 0 0 0 0 0 0 1.0660 0.2999 0.9627 C 0 0 0 0 0 0 -0.0924 -0.1605 1.6147 C 0 0 0 0 0 0 -1.3605 0.1236 1.0762 C 0 0 0 0 0 0 -1.4696 0.8668 -0.1148 C 0 0 0 0 0 0 3.4029 -0.8789 -1.1146 O 0 0 0 0 0 0 6.5978 0.5748 -3.5929 C 0 0 0 0 0 0 5.7352 0.8436 -4.6765 C 0 0 0 0 0 0 6.0482 0.3810 -5.9675 C 0 0 0 0 0 0 7.2265 -0.3571 -6.1808 C 0 0 0 0 0 0 8.0953 -0.6257 -5.1063 C 0 0 0 0 0 0 7.7946 -0.1525 -3.8066 C 0 0 0 0 0 0 8.6309 -0.3931 -2.6823 N 0 0 0 0 0 0 9.9546 -0.6103 -2.6472 C 0 0 0 0 0 0 10.6808 -0.6702 -3.6354 O 0 0 0 0 0 0 10.5630 -0.7773 -1.2621 C 0 0 0 0 0 0 12.4319 4.2658 -4.3574 H 0 0 0 0 0 0 12.9535 3.9358 -2.7051 H 0 0 0 0 0 0 12.7603 2.6035 -3.8523 H 0 0 0 0 0 0 10.1077 3.7295 -5.0985 H 0 0 0 0 0 0 7.7335 3.3941 -4.4120 H 0 0 0 0 0 0 8.9975 2.6525 -0.3616 H 0 0 0 0 0 0 11.3751 2.9908 -1.0329 H 0 0 0 0 0 0 5.8269 0.2836 -0.4357 H 0 0 0 0 0 0 5.7893 -0.8820 -1.7157 H 0 0 0 0 0 0 3.8306 2.4430 -1.1625 H 0 0 0 0 0 0 3.6035 1.4270 0.2287 H 0 0 0 0 0 0 2.9566 3.0517 -3.2888 H 0 0 0 0 0 0 1.4774 4.0503 -5.0064 H 0 0 0 0 0 0 -0.9933 3.8143 -4.8141 H 0 0 0 0 0 0 -1.9791 2.5790 -2.9002 H 0 0 0 0 0 0 2.0360 0.0760 1.3819 H 0 0 0 0 0 0 -0.0079 -0.7310 2.5283 H 0 0 0 0 0 0 -2.2514 -0.2280 1.5760 H 0 0 0 0 0 0 -2.4458 1.0812 -0.5236 H 0 0 0 0 0 0 2.4610 -0.7572 -1.1381 H 0 0 0 0 0 0 4.8317 1.4163 -4.5233 H 0 0 0 0 0 0 5.3835 0.5913 -6.7930 H 0 0 0 0 0 0 7.4679 -0.7189 -7.1701 H 0 0 0 0 0 0 8.9890 -1.2007 -5.2989 H 0 0 0 0 0 0 8.1734 -0.2750 -1.7926 H 0 0 0 0 0 0 10.1530 -1.6583 -0.7685 H 0 0 0 0 0 0 11.6438 -0.9011 -1.3361 H 0 0 0 0 0 0 10.3639 0.0990 -0.6458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 30 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 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 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC01471092 > 13_S_29_12_15_14 > -17.7008 > 6.41851e-05 > 1 > 13_S_29_12_15_14 $$$$ ZINC01471266 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -3.3902 -4.8807 3.2491 C 0 0 0 0 0 0 -2.2406 -4.3568 2.3874 C 0 0 0 0 0 0 -1.0458 -4.4353 3.1489 O 0 0 0 0 0 0 0.0902 -3.8388 2.6427 C 0 0 0 0 0 0 0.2122 -3.4041 1.3001 C 0 0 0 0 0 0 1.3777 -2.7474 0.8559 C 0 0 0 0 0 0 2.4516 -2.5654 1.7505 C 0 0 0 0 0 0 2.3493 -3.0150 3.0786 C 0 0 0 0 0 0 1.1635 -3.6378 3.5386 C 0 0 0 0 0 0 0.9765 -4.0488 4.8409 O 0 0 0 0 0 0 1.8493 -3.5357 5.8381 C 0 0 0 0 0 0 1.3584 -3.8572 7.2375 C 0 0 0 0 0 0 0.6356 -5.0434 7.4864 C 0 0 0 0 0 0 0.1935 -5.3445 8.7896 C 0 0 0 0 0 0 0.4762 -4.4627 9.8507 C 0 0 0 0 0 0 1.2020 -3.2802 9.6080 C 0 0 0 0 0 0 1.6441 -2.9795 8.3045 C 0 0 0 0 0 0 1.4332 -2.1500 -0.5482 C 0 0 1 0 0 0 0.6059 -2.5521 -1.1353 H 0 0 0 0 0 0 1.2638 -0.6351 -0.4963 C 0 0 0 0 0 0 2.2445 0.2068 -0.8966 C 0 0 0 0 0 0 2.0995 1.6301 -0.6975 C 0 0 0 0 0 0 1.0646 2.0969 0.0255 C 0 0 0 0 0 0 0.0846 1.1963 0.5283 N 0 0 0 0 0 0 0.0200 -0.0934 0.0757 C 0 0 0 0 0 0 -1.0164 -0.7584 0.1645 O 0 0 0 0 0 0 -0.8271 1.6188 1.6183 C 0 0 0 0 0 0 -0.8385 0.6883 2.8308 C 0 0 0 0 0 0 -1.9322 -0.1583 3.0966 C 0 0 0 0 0 0 -1.8596 -1.0250 4.1990 C 0 0 0 0 0 0 -0.6972 -1.0182 4.9879 C 0 0 0 0 0 0 0.3494 -0.2025 4.7488 N 0 0 0 0 0 0 0.2762 0.6225 3.6888 C 0 0 0 0 0 0 0.8473 3.5905 0.2320 C 0 0 0 0 0 0 3.4149 -0.2495 -1.4572 O 0 0 0 0 0 0 3.5999 -1.5901 -1.6940 C 0 0 0 0 0 0 2.7067 -2.5204 -1.2885 C 0 0 0 0 0 0 2.8919 -3.9098 -1.5646 C 0 0 0 0 0 0 3.0694 -5.0234 -1.8294 N 0 0 0 0 0 0 4.7791 -1.8380 -2.3702 N 0 0 0 0 0 0 -4.3352 -4.8399 2.7079 H 0 0 0 0 0 0 -3.2142 -5.9154 3.5437 H 0 0 0 0 0 0 -3.4951 -4.2878 4.1578 H 0 0 0 0 0 0 -2.4434 -3.3250 2.0946 H 0 0 0 0 0 0 -2.1532 -4.9599 1.4826 H 0 0 0 0 0 0 -0.6049 -3.5220 0.6056 H 0 0 0 0 0 0 3.3495 -2.0542 1.4339 H 0 0 0 0 0 0 3.1872 -2.8491 3.7371 H 0 0 0 0 0 0 2.8432 -3.9688 5.7198 H 0 0 0 0 0 0 1.9396 -2.4525 5.7392 H 0 0 0 0 0 0 0.4158 -5.7208 6.6731 H 0 0 0 0 0 0 -0.3631 -6.2521 8.9727 H 0 0 0 0 0 0 0.1364 -4.6934 10.8500 H 0 0 0 0 0 0 1.4193 -2.6031 10.4212 H 0 0 0 0 0 0 2.1991 -2.0704 8.1233 H 0 0 0 0 0 0 2.8290 2.3064 -1.1209 H 0 0 0 0 0 0 -0.5906 2.6042 2.0135 H 0 0 0 0 0 0 -1.8359 1.6950 1.2099 H 0 0 0 0 0 0 -2.8022 -0.1611 2.4563 H 0 0 0 0 0 0 -2.6655 -1.7062 4.4268 H 0 0 0 0 0 0 -0.6069 -1.6817 5.8354 H 0 0 0 0 0 0 1.1401 1.2464 3.5122 H 0 0 0 0 0 0 1.2520 3.9084 1.1937 H 0 0 0 0 0 0 1.3557 4.1619 -0.5457 H 0 0 0 0 0 0 -0.2076 3.8627 0.1803 H 0 0 0 0 0 0 5.0931 -2.7682 -2.6180 H 0 0 0 0 0 0 5.4032 -1.0851 -2.6265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 37 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 35 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 34 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 57 1 0 0 0 27 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 40 1 0 0 0 37 38 1 0 0 0 38 39 3 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC01471266 > 18_R_20_37_6_19 > 37.4272 > 8.38961e-05 > 1 > 18_R_20_37_6_19 $$$$ ZINC01472948 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -10.2127 -2.8651 0.5070 C 0 0 0 0 0 0 -9.0616 -3.7900 0.9121 C 0 0 0 0 0 0 -7.8344 -3.0979 0.7635 O 0 0 0 0 0 0 -6.6801 -3.7239 1.0642 C 0 0 0 0 0 0 -6.6237 -4.8859 1.4713 O 0 0 0 0 0 0 -5.4781 -2.8652 0.8543 C 0 0 0 0 0 0 -4.1954 -3.3904 1.1268 C 0 0 0 0 0 0 -3.0418 -2.6049 0.9373 C 0 0 0 0 0 0 -3.1450 -1.2802 0.4650 C 0 0 0 0 0 0 -4.4281 -0.7457 0.2004 C 0 0 0 0 0 0 -5.5813 -1.5323 0.3903 C 0 0 0 0 0 0 -1.9365 -0.5482 0.3149 N 0 0 0 0 0 0 -1.6903 0.5883 -0.3606 C 0 0 0 0 0 0 -2.5292 1.2099 -1.0083 O 0 0 0 0 0 0 -0.2580 1.1120 -0.3067 C 0 0 0 0 0 0 0.9754 -0.1268 0.2231 S 0 0 0 0 0 0 2.4909 0.7786 0.0308 C 0 0 0 0 0 0 2.3787 2.0903 -0.1525 N 0 0 0 0 0 0 3.4807 2.8571 -0.2867 C 0 0 0 0 0 0 4.7271 2.1900 -0.2394 C 0 0 0 0 0 0 6.0609 2.6896 -0.3538 C 0 0 0 0 0 0 6.7777 1.5179 -0.2163 C 0 0 0 0 0 0 5.9970 0.3890 -0.0315 O 0 0 0 0 0 0 4.6840 0.8065 -0.0435 C 0 0 0 0 0 0 3.5845 0.0339 0.1032 N 0 0 0 0 0 0 8.2465 1.2563 -0.2297 C 0 0 0 0 0 0 6.5896 4.0888 -0.5617 C 0 0 0 0 0 0 3.4848 4.2540 -0.4970 N 0 0 0 0 0 0 2.4692 5.1280 -0.4558 C 0 0 0 0 0 0 1.3224 4.8775 -0.0902 O 0 0 0 0 0 0 2.8706 6.5374 -0.7860 C 0 0 0 0 0 0 3.8112 6.8099 -1.8087 C 0 0 0 0 0 0 4.1715 8.1388 -2.1080 C 0 0 0 0 0 0 3.5891 9.2047 -1.3964 C 0 0 0 0 0 0 2.6386 8.9431 -0.3915 C 0 0 0 0 0 0 2.2773 7.6149 -0.0922 C 0 0 0 0 0 0 -11.1721 -3.3718 0.6111 H 0 0 0 0 0 0 -10.2360 -1.9720 1.1319 H 0 0 0 0 0 0 -10.1128 -2.5472 -0.5310 H 0 0 0 0 0 0 -9.0600 -4.6851 0.2882 H 0 0 0 0 0 0 -9.1828 -4.1112 1.9478 H 0 0 0 0 0 0 -4.0912 -4.4053 1.4845 H 0 0 0 0 0 0 -2.0747 -3.0353 1.1539 H 0 0 0 0 0 0 -4.5558 0.2696 -0.1437 H 0 0 0 0 0 0 -6.5450 -1.0936 0.1755 H 0 0 0 0 0 0 -1.1090 -0.9596 0.7226 H 0 0 0 0 0 0 -0.2288 1.9678 0.3688 H 0 0 0 0 0 0 0.0110 1.4798 -1.2974 H 0 0 0 0 0 0 8.4592 0.1920 -0.1232 H 0 0 0 0 0 0 8.6911 1.5943 -1.1657 H 0 0 0 0 0 0 8.7396 1.7799 0.5892 H 0 0 0 0 0 0 6.2424 4.7572 0.2270 H 0 0 0 0 0 0 7.6802 4.0924 -0.5406 H 0 0 0 0 0 0 6.2757 4.4822 -1.5288 H 0 0 0 0 0 0 4.3844 4.6505 -0.7003 H 0 0 0 0 0 0 4.2500 6.0092 -2.3862 H 0 0 0 0 0 0 4.8870 8.3438 -2.8916 H 0 0 0 0 0 0 3.8613 10.2244 -1.6291 H 0 0 0 0 0 0 2.1807 9.7608 0.1467 H 0 0 0 0 0 0 1.5394 7.4203 0.6746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 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 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 25 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 24 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 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 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 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01472948 > -96.908 > 9.61079e-05 > 1 $$$$ ZINC01474068 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.6384 0.0325 -1.4413 C 0 0 0 0 0 0 -0.5925 0.2225 -2.1239 O 0 0 0 0 0 0 -1.7444 -0.2477 -1.5275 C 0 0 0 0 0 0 -1.7708 -1.0624 -0.3726 C 0 0 0 0 0 0 -3.0008 -1.5051 0.1622 C 0 0 0 0 0 0 -4.2092 -1.1438 -0.4684 C 0 0 0 0 0 0 -4.2038 -0.3231 -1.6226 C 0 0 0 0 0 0 -2.9623 0.1113 -2.1357 C 0 0 0 0 0 0 -2.9037 0.8961 -3.2467 O 0 0 0 0 0 0 -5.3443 0.0821 -2.2848 O 0 0 0 0 0 0 -6.6036 -0.3547 -1.7980 C 0 0 0 0 0 0 -3.0418 -2.3727 1.3529 C 0 0 0 0 0 0 -2.4284 -2.1546 2.4655 N 0 0 0 0 0 0 -1.7928 -0.9714 2.6664 N 0 0 0 0 0 0 -1.0363 -0.6870 3.7376 C 0 0 0 0 0 0 -0.7873 -1.5022 4.6228 O 0 0 0 0 0 0 -0.4802 0.7311 3.8492 C 0 0 0 0 0 0 -0.3872 1.6447 2.2741 S 0 0 0 0 0 0 0.1072 3.3073 2.8654 C 0 0 0 0 0 0 0.3411 3.5682 4.1173 N 0 0 0 0 0 0 0.7547 4.8485 4.4904 C 0 0 0 0 0 0 1.0083 5.1228 5.8497 C 0 0 0 0 0 0 1.4340 6.4051 6.2476 C 0 0 0 0 0 0 1.6089 7.4200 5.2873 C 0 0 0 0 0 0 1.3567 7.1511 3.9280 C 0 0 0 0 0 0 0.9297 5.8651 3.5296 C 0 0 0 0 0 0 0.6438 5.5435 2.0920 C 0 0 0 0 0 0 0.7953 6.4194 1.2343 O 0 0 0 0 0 0 0.2256 4.2729 1.8221 N 0 0 0 0 0 0 -0.1355 3.9751 0.4697 C 0 0 0 0 0 0 0.8675 3.8204 -0.5155 C 0 0 0 0 0 0 0.5123 3.5643 -1.8535 C 0 0 0 0 0 0 -0.8439 3.4538 -2.2140 C 0 0 0 0 0 0 -1.8473 3.5940 -1.2367 C 0 0 0 0 0 0 -1.4970 3.8609 0.1007 C 0 0 0 0 0 0 0.8947 -1.0249 -1.3659 H 0 0 0 0 0 0 1.4365 0.5257 -1.9960 H 0 0 0 0 0 0 0.6132 0.4722 -0.4435 H 0 0 0 0 0 0 -0.8556 -1.3768 0.1068 H 0 0 0 0 0 0 -5.1360 -1.5015 -0.0463 H 0 0 0 0 0 0 -1.9917 1.0604 -3.4397 H 0 0 0 0 0 0 -7.3923 0.0471 -2.4341 H 0 0 0 0 0 0 -6.6849 -1.4422 -1.8206 H 0 0 0 0 0 0 -6.7851 0.0026 -0.7835 H 0 0 0 0 0 0 -3.6475 -3.2770 1.2809 H 0 0 0 0 0 0 -1.9354 -0.2648 1.9590 H 0 0 0 0 0 0 -1.1150 1.2785 4.5465 H 0 0 0 0 0 0 0.5147 0.6859 4.2933 H 0 0 0 0 0 0 0.8785 4.3490 6.5931 H 0 0 0 0 0 0 1.6270 6.6094 7.2907 H 0 0 0 0 0 0 1.9353 8.4041 5.5920 H 0 0 0 0 0 0 1.4894 7.9317 3.1915 H 0 0 0 0 0 0 1.9112 3.9214 -0.2535 H 0 0 0 0 0 0 1.2805 3.4626 -2.6062 H 0 0 0 0 0 0 -1.1175 3.2661 -3.2420 H 0 0 0 0 0 0 -2.8871 3.5054 -1.5194 H 0 0 0 0 0 0 -2.2780 3.9869 0.8367 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 41 1 0 0 0 10 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 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 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 17 48 1 0 0 0 18 19 1 0 0 0 19 29 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 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 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 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 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01474068 > 38.9717 > 0.00012243 > 1 $$$$ ZINC01474404 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.1017 10.3557 -2.6041 C 0 0 0 0 0 0 -6.7205 9.2631 -1.7315 C 0 0 0 0 0 0 -7.1080 8.1866 -2.5728 O 0 0 0 0 0 0 -7.5671 7.0318 -1.9809 C 0 0 0 0 0 0 -7.7569 5.9181 -2.8231 C 0 0 0 0 0 0 -8.1807 4.6821 -2.2998 C 0 0 0 0 0 0 -8.4285 4.5524 -0.9184 C 0 0 0 0 0 0 -8.2650 5.6651 -0.0696 C 0 0 0 0 0 0 -7.8382 6.8985 -0.5964 C 0 0 0 0 0 0 -8.8388 3.3124 -0.3862 N 0 0 0 0 0 0 -10.0355 3.0021 0.1497 C 0 0 0 0 0 0 -10.0271 1.7411 0.6043 N 0 0 0 0 0 0 -8.7578 1.2337 0.3591 N 0 0 0 0 0 0 -8.0758 2.2217 -0.2206 C 0 0 0 0 0 0 -6.3773 2.1158 -0.6783 S 0 0 0 0 0 0 -5.7119 2.1804 1.0102 C 0 0 0 0 0 0 -5.8862 3.5628 1.6314 C 0 0 0 0 0 0 -6.7391 3.7489 2.4969 O 0 0 0 0 0 0 -5.1075 4.5343 1.1346 N 0 0 0 0 0 0 -5.1405 5.8275 1.5437 N 0 0 0 0 0 0 -4.5045 6.7352 0.8835 C 0 0 0 0 0 0 -3.8218 6.5759 -0.4167 C 0 0 0 0 0 0 -4.3661 5.8053 -1.4713 C 0 0 0 0 0 0 -3.6947 5.7059 -2.7048 C 0 0 0 0 0 0 -2.4752 6.3808 -2.9004 C 0 0 0 0 0 0 -1.9332 7.1616 -1.8611 C 0 0 0 0 0 0 -2.6064 7.2608 -0.6287 C 0 0 0 0 0 0 -0.7578 7.8289 -2.0376 O 0 0 0 0 0 0 -11.2048 3.8703 0.2687 C 0 0 0 0 0 0 -11.9614 3.8783 1.4563 C 0 0 0 0 0 0 -13.0771 4.7310 1.5484 C 0 0 0 0 0 0 -13.3970 5.5405 0.4455 C 0 0 0 0 0 0 -12.6849 5.5385 -0.6976 N 0 0 0 0 0 0 -11.6170 4.7178 -0.7790 C 0 0 0 0 0 0 -6.8158 10.7128 -3.3465 H 0 0 0 0 0 0 -5.7896 11.2080 -2.0007 H 0 0 0 0 0 0 -5.2259 9.9806 -3.1340 H 0 0 0 0 0 0 -7.5871 9.6597 -1.2004 H 0 0 0 0 0 0 -5.9886 8.9300 -0.9938 H 0 0 0 0 0 0 -7.5593 6.0133 -3.8809 H 0 0 0 0 0 0 -8.3080 3.8363 -2.9602 H 0 0 0 0 0 0 -8.4435 5.5712 0.9933 H 0 0 0 0 0 0 -7.7127 7.7226 0.0890 H 0 0 0 0 0 0 -4.6538 1.9211 0.9924 H 0 0 0 0 0 0 -6.2106 1.4342 1.6306 H 0 0 0 0 0 0 -4.4699 4.3275 0.3793 H 0 0 0 0 0 0 -4.4620 7.7295 1.3297 H 0 0 0 0 0 0 -5.3173 5.3058 -1.3538 H 0 0 0 0 0 0 -4.1233 5.1202 -3.5054 H 0 0 0 0 0 0 -1.9715 6.2994 -3.8527 H 0 0 0 0 0 0 -2.1784 7.8666 0.1576 H 0 0 0 0 0 0 -0.3729 7.7153 -2.8932 H 0 0 0 0 0 0 -11.6877 3.2435 2.2871 H 0 0 0 0 0 0 -13.6769 4.7626 2.4459 H 0 0 0 0 0 0 -14.2466 6.2063 0.4818 H 0 0 0 0 0 0 -11.0815 4.7400 -1.7163 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 14 1 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 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 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 21 2 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 50 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 M END > ZINC01474404 > -9.44922 > 0.000116732 > 1 $$$$ ZINC01474405 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -10.2734 10.5039 -3.8015 C 0 0 0 0 0 0 -9.0307 11.2382 -3.2955 C 0 0 0 0 0 0 -8.7804 10.8243 -1.9601 O 0 0 0 0 0 0 -7.7096 11.3761 -1.2928 C 0 0 0 0 0 0 -7.5131 10.9651 0.0405 C 0 0 0 0 0 0 -6.4463 11.4748 0.8040 C 0 0 0 0 0 0 -5.5561 12.4074 0.2336 C 0 0 0 0 0 0 -5.7413 12.8257 -1.1001 C 0 0 0 0 0 0 -6.8113 12.3145 -1.8597 C 0 0 0 0 0 0 -4.4919 12.9337 0.9981 N 0 0 0 0 0 0 -4.3261 14.2082 1.4068 C 0 0 0 0 0 0 -3.1641 14.3351 2.0612 N 0 0 0 0 0 0 -2.5703 13.0814 2.0738 N 0 0 0 0 0 0 -3.4018 12.2703 1.4163 C 0 0 0 0 0 0 -3.1215 10.5557 1.1021 S 0 0 0 0 0 0 -1.4943 10.3750 1.9149 C 0 0 0 0 0 0 -0.8926 8.9710 1.8450 C 0 0 0 0 0 0 0.1892 8.7495 2.3854 O 0 0 0 0 0 0 -1.5910 8.0360 1.1827 N 0 0 0 0 0 0 -1.1989 6.7489 1.0289 N 0 0 0 0 0 0 -1.9803 5.9721 0.3674 C 0 0 0 0 0 0 -1.6620 4.5551 0.1349 C 0 0 0 0 0 0 -0.4740 3.9685 0.6308 C 0 0 0 0 0 0 -0.1976 2.6080 0.3914 C 0 0 0 0 0 0 -1.1042 1.8217 -0.3447 C 0 0 0 0 0 0 -2.2890 2.3992 -0.8415 C 0 0 0 0 0 0 -2.5652 3.7587 -0.6022 C 0 0 0 0 0 0 -3.1765 1.6503 -1.5561 O 0 0 0 0 0 0 -5.2258 15.3400 1.1859 C 0 0 0 0 0 0 -4.7026 16.6096 0.8718 C 0 0 0 0 0 0 -5.5898 17.6802 0.6559 C 0 0 0 0 0 0 -6.9697 17.4432 0.7707 C 0 0 0 0 0 0 -7.4827 16.2365 1.0770 N 0 0 0 0 0 0 -6.6266 15.2151 1.2856 C 0 0 0 0 0 0 -10.5064 10.7901 -4.8271 H 0 0 0 0 0 0 -10.1243 9.4242 -3.7795 H 0 0 0 0 0 0 -11.1410 10.7347 -3.1830 H 0 0 0 0 0 0 -9.1997 12.3155 -3.3356 H 0 0 0 0 0 0 -8.1788 11.0000 -3.9343 H 0 0 0 0 0 0 -8.1935 10.2505 0.4806 H 0 0 0 0 0 0 -6.3168 11.1468 1.8255 H 0 0 0 0 0 0 -5.0656 13.5414 -1.5462 H 0 0 0 0 0 0 -6.9215 12.6590 -2.8764 H 0 0 0 0 0 0 -1.5842 10.6534 2.9654 H 0 0 0 0 0 0 -0.7861 11.0686 1.4605 H 0 0 0 0 0 0 -2.4731 8.3003 0.7673 H 0 0 0 0 0 0 -2.9156 6.3556 -0.0442 H 0 0 0 0 0 0 0.2322 4.5598 1.1981 H 0 0 0 0 0 0 0.7124 2.1695 0.7745 H 0 0 0 0 0 0 -0.8792 0.7799 -0.5205 H 0 0 0 0 0 0 -3.4788 4.1853 -0.9906 H 0 0 0 0 0 0 -2.9139 0.7495 -1.6675 H 0 0 0 0 0 0 -3.6356 16.7614 0.7927 H 0 0 0 0 0 0 -5.2206 18.6656 0.4123 H 0 0 0 0 0 0 -7.6792 18.2421 0.6128 H 0 0 0 0 0 0 -7.0826 14.2709 1.5433 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 14 1 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 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 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 21 2 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 50 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 M END > ZINC01474405 > -7.25094 > 0.000146572 > 1 $$$$ ZINC01474412 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.5018 -7.6238 3.4818 C 0 0 0 0 0 0 2.3874 -7.4211 2.4544 C 0 0 0 0 0 0 1.4790 -6.4582 2.9728 O 0 0 0 0 0 0 0.3331 -6.1935 2.2539 C 0 0 0 0 0 0 -0.6675 -5.4409 2.9008 C 0 0 0 0 0 0 -1.8634 -5.1090 2.2368 C 0 0 0 0 0 0 -2.0668 -5.5169 0.9023 C 0 0 0 0 0 0 -1.0609 -6.2497 0.2385 C 0 0 0 0 0 0 0.1276 -6.5938 0.9103 C 0 0 0 0 0 0 -3.2821 -5.2249 0.2419 N 0 0 0 0 0 0 -4.1595 -6.1073 -0.2766 C 0 0 0 0 0 0 -5.1728 -5.4645 -0.8729 N 0 0 0 0 0 0 -4.9299 -4.1065 -0.7203 N 0 0 0 0 0 0 -3.7795 -4.0138 -0.0526 C 0 0 0 0 0 0 -3.0123 -2.4861 0.3723 S 0 0 0 0 0 0 -2.7460 -1.9026 -1.3294 C 0 0 0 0 0 0 -1.6173 -2.6532 -2.0315 C 0 0 0 0 0 0 -1.7870 -3.1246 -3.1529 O 0 0 0 0 0 0 -0.4681 -2.7534 -1.3484 N 0 0 0 0 0 0 0.6693 -3.3219 -1.8244 N 0 0 0 0 0 0 1.7166 -3.3677 -1.0745 C 0 0 0 0 0 0 1.8212 -2.7936 0.2776 C 0 0 0 0 0 0 1.5571 -1.4260 0.5266 C 0 0 0 0 0 0 1.6355 -0.9159 1.8383 C 0 0 0 0 0 0 1.9674 -1.7783 2.8983 C 0 0 0 0 0 0 2.2328 -3.1354 2.6598 C 0 0 0 0 0 0 2.1862 -3.6375 1.3463 C 0 0 0 0 0 0 2.5040 -3.9469 3.7255 O 0 0 0 0 0 0 2.0329 -1.3421 4.1815 O 0 0 0 0 0 0 -4.0650 -7.5661 -0.2326 C 0 0 0 0 0 0 -3.7435 -8.2403 0.9667 C 0 0 0 0 0 0 -3.6433 -9.6455 0.9877 C 0 0 0 0 0 0 -3.8684 -10.3851 -0.1894 C 0 0 0 0 0 0 -4.1968 -9.7198 -1.3863 C 0 0 0 0 0 0 -4.2961 -8.3147 -1.4066 C 0 0 0 0 0 0 4.2238 -8.3625 3.1329 H 0 0 0 0 0 0 4.0402 -6.6944 3.6693 H 0 0 0 0 0 0 3.0985 -7.9754 4.4319 H 0 0 0 0 0 0 1.8763 -8.3674 2.2688 H 0 0 0 0 0 0 2.8203 -7.0768 1.5142 H 0 0 0 0 0 0 -0.5188 -5.1180 3.9213 H 0 0 0 0 0 0 -2.6233 -4.5438 2.7580 H 0 0 0 0 0 0 -1.2026 -6.5619 -0.7871 H 0 0 0 0 0 0 0.8678 -7.1597 0.3658 H 0 0 0 0 0 0 -2.4952 -0.8426 -1.3060 H 0 0 0 0 0 0 -3.6668 -1.9943 -1.9070 H 0 0 0 0 0 0 -0.4231 -2.3837 -0.4091 H 0 0 0 0 0 0 2.5925 -3.8922 -1.4582 H 0 0 0 0 0 0 1.2995 -0.7630 -0.2878 H 0 0 0 0 0 0 1.4354 0.1276 2.0343 H 0 0 0 0 0 0 2.3990 -4.6781 1.1558 H 0 0 0 0 0 0 2.3066 -4.8612 3.5453 H 0 0 0 0 0 0 2.2905 -2.0974 4.6984 H 0 0 0 0 0 0 -3.5771 -7.6811 1.8758 H 0 0 0 0 0 0 -3.3981 -10.1562 1.9078 H 0 0 0 0 0 0 -3.7952 -11.4632 -0.1735 H 0 0 0 0 0 0 -4.3762 -10.2858 -2.2892 H 0 0 0 0 0 0 -4.5515 -7.8049 -2.3255 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 1 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 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 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 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 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 35 2 0 0 0 30 31 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 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01474412 > 2.55772 > 0.000132768 > 1 $$$$ ZINC01474439 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.0565 13.7140 4.0018 C 0 0 0 0 0 0 -2.2759 12.9354 3.5055 C 0 0 0 0 0 0 -2.0378 12.5416 2.1618 O 0 0 0 0 0 0 -3.0162 11.8293 1.5047 C 0 0 0 0 0 0 -2.7506 11.4712 0.1680 C 0 0 0 0 0 0 -3.6911 10.7442 -0.5857 C 0 0 0 0 0 0 -4.9168 10.3629 -0.0024 C 0 0 0 0 0 0 -5.1938 10.7151 1.3346 C 0 0 0 0 0 0 -4.2508 11.4440 2.0845 C 0 0 0 0 0 0 -5.8700 9.6439 -0.7567 N 0 0 0 0 0 0 -7.0954 10.0575 -1.1353 C 0 0 0 0 0 0 -7.7334 9.0769 -1.7896 N 0 0 0 0 0 0 -6.8673 7.9929 -1.8322 N 0 0 0 0 0 0 -5.7621 8.3789 -1.1914 C 0 0 0 0 0 0 -4.3391 7.3703 -0.9155 S 0 0 0 0 0 0 -4.8979 5.8460 -1.7555 C 0 0 0 0 0 0 -3.8940 4.6933 -1.7244 C 0 0 0 0 0 0 -4.1517 3.6450 -2.3124 O 0 0 0 0 0 0 -2.7559 4.8845 -1.0401 N 0 0 0 0 0 0 -1.7755 3.9592 -0.9215 N 0 0 0 0 0 0 -0.7346 4.2781 -0.2383 C 0 0 0 0 0 0 0.4065 3.3604 -0.0320 C 0 0 0 0 0 0 1.4878 3.8408 0.7417 C 0 0 0 0 0 0 2.6159 3.0359 0.9894 C 0 0 0 0 0 0 2.6796 1.7340 0.4652 C 0 0 0 0 0 0 1.6119 1.2391 -0.3077 C 0 0 0 0 0 0 0.4788 2.0391 -0.5602 C 0 0 0 0 0 0 -0.5192 1.4922 -1.3188 O 0 0 0 0 0 0 3.7778 0.9643 0.7124 O 0 0 0 0 0 0 -7.7008 11.3657 -0.8808 C 0 0 0 0 0 0 -6.9631 12.5599 -1.0451 C 0 0 0 0 0 0 -7.5607 13.8082 -0.7818 C 0 0 0 0 0 0 -8.9017 13.8719 -0.3574 C 0 0 0 0 0 0 -9.6460 12.6871 -0.1997 C 0 0 0 0 0 0 -9.0471 11.4391 -0.4618 C 0 0 0 0 0 0 -0.8847 14.6003 3.3907 H 0 0 0 0 0 0 -1.1931 14.0388 5.0333 H 0 0 0 0 0 0 -0.1574 13.0989 3.9596 H 0 0 0 0 0 0 -3.1636 13.5671 3.5662 H 0 0 0 0 0 0 -2.4337 12.0598 4.1372 H 0 0 0 0 0 0 -1.8123 11.7613 -0.2822 H 0 0 0 0 0 0 -3.4668 10.4824 -1.6098 H 0 0 0 0 0 0 -6.1324 10.4320 1.7895 H 0 0 0 0 0 0 -4.5002 11.6963 3.1037 H 0 0 0 0 0 0 -5.1239 6.0721 -2.7982 H 0 0 0 0 0 0 -5.8243 5.5000 -1.2961 H 0 0 0 0 0 0 -2.6126 5.7752 -0.5841 H 0 0 0 0 0 0 -0.6712 5.2673 0.2186 H 0 0 0 0 0 0 1.4638 4.8379 1.1562 H 0 0 0 0 0 0 3.4346 3.4172 1.5828 H 0 0 0 0 0 0 1.6472 0.2403 -0.7170 H 0 0 0 0 0 0 -1.2461 2.0971 -1.4419 H 0 0 0 0 0 0 3.7354 0.1047 0.3213 H 0 0 0 0 0 0 -5.9368 12.5253 -1.3797 H 0 0 0 0 0 0 -6.9911 14.7176 -0.9095 H 0 0 0 0 0 0 -9.3615 14.8295 -0.1585 H 0 0 0 0 0 0 -10.6774 12.7343 0.1192 H 0 0 0 0 0 0 -9.6227 10.5315 -0.3438 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 1 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 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 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 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 29 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 35 2 0 0 0 30 31 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 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01474439 > 28.0769 > 0.000113223 > 1 $$$$ ZINC01474460 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.8008 2.7516 2.4401 C 0 0 0 0 0 0 0.6366 2.3333 0.9934 C 0 0 0 0 0 0 0.1192 1.0612 0.6731 C 0 0 0 0 0 0 -0.0323 0.6783 -0.6729 C 0 0 0 0 0 0 0.3334 1.5673 -1.7065 C 0 0 0 0 0 0 0.8508 2.8403 -1.3862 C 0 0 0 0 0 0 1.0017 3.2210 -0.0390 C 0 0 0 0 0 0 0.1938 1.1798 -3.0578 N 0 0 0 0 0 0 1.1739 0.9858 -3.9618 C 0 0 0 0 0 0 0.6477 0.6686 -5.1536 N 0 0 0 0 0 0 -0.7317 0.6566 -4.9946 N 0 0 0 0 0 0 -0.9554 0.9768 -3.7191 C 0 0 0 0 0 0 -2.5458 1.1428 -2.9754 S 0 0 0 0 0 0 -3.5645 0.3612 -4.2774 C 0 0 0 0 0 0 -5.0170 0.1279 -3.8623 C 0 0 0 0 0 0 -5.8940 0.0233 -4.7163 O 0 0 0 0 0 0 -5.2487 0.0470 -2.5443 N 0 0 0 0 0 0 -6.4647 -0.0984 -1.9596 N 0 0 0 0 0 0 -6.5676 0.0163 -0.6786 C 0 0 0 0 0 0 -5.4900 0.4330 0.2418 C 0 0 0 0 0 0 -5.2688 -0.3075 1.4248 C 0 0 0 0 0 0 -4.2356 0.0568 2.3121 C 0 0 0 0 0 0 -3.4294 1.1693 2.0158 C 0 0 0 0 0 0 -3.6515 1.9262 0.8562 C 0 0 0 0 0 0 -4.6867 1.5680 -0.0274 C 0 0 0 0 0 0 -2.8387 2.9990 0.6192 O 0 0 0 0 0 0 -2.4104 1.5554 2.8242 O 0 0 0 0 0 0 2.6157 1.1053 -3.7378 C 0 0 0 0 0 0 3.2250 0.5836 -2.5758 C 0 0 0 0 0 0 4.6120 0.7215 -2.3708 C 0 0 0 0 0 0 5.4167 1.3821 -3.3319 C 0 0 0 0 0 0 4.8045 1.8928 -4.4932 C 0 0 0 0 0 0 3.4180 1.7558 -4.6979 C 0 0 0 0 0 0 6.7767 1.5638 -3.2131 O 0 0 0 0 0 0 7.4249 1.0421 -2.0624 C 0 0 0 0 0 0 1.8441 2.9888 2.6499 H 0 0 0 0 0 0 0.1985 3.6359 2.6499 H 0 0 0 0 0 0 0.4902 1.9601 3.1234 H 0 0 0 0 0 0 -0.1708 0.3759 1.4577 H 0 0 0 0 0 0 -0.4305 -0.2987 -0.9062 H 0 0 0 0 0 0 1.1386 3.5266 -2.1700 H 0 0 0 0 0 0 1.4005 4.1968 0.1991 H 0 0 0 0 0 0 -3.5446 0.9827 -5.1734 H 0 0 0 0 0 0 -3.1353 -0.6041 -4.5474 H 0 0 0 0 0 0 -4.4644 0.1604 -1.9180 H 0 0 0 0 0 0 -7.5322 -0.2222 -0.2287 H 0 0 0 0 0 0 -5.8814 -1.1688 1.6517 H 0 0 0 0 0 0 -4.0585 -0.5151 3.2114 H 0 0 0 0 0 0 -4.8705 2.1595 -0.9131 H 0 0 0 0 0 0 -2.9709 3.3995 -0.2275 H 0 0 0 0 0 0 -2.0314 2.3124 2.3885 H 0 0 0 0 0 0 2.6317 0.0700 -1.8340 H 0 0 0 0 0 0 5.0345 0.3097 -1.4673 H 0 0 0 0 0 0 5.4082 2.3938 -5.2359 H 0 0 0 0 0 0 2.9670 2.1514 -5.5971 H 0 0 0 0 0 0 7.0448 1.5005 -1.1485 H 0 0 0 0 0 0 7.3129 -0.0411 -1.9984 H 0 0 0 0 0 0 8.4913 1.2597 -2.1209 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 12 1 0 0 0 8 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 2 0 0 0 12 13 1 0 0 0 13 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 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 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 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 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 34 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01474460 > 7.97251 > 0.000165647 > 1 $$$$ ZINC01474461 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.0533 5.7052 -2.8095 C 0 0 0 0 0 0 1.0537 4.5173 -1.8695 C 0 0 0 0 0 0 0.6768 4.6818 -0.5208 C 0 0 0 0 0 0 0.6804 3.5785 0.3539 C 0 0 0 0 0 0 1.0611 2.3039 -0.1177 C 0 0 0 0 0 0 1.4400 2.1395 -1.4670 C 0 0 0 0 0 0 1.4371 3.2443 -2.3396 C 0 0 0 0 0 0 1.0798 1.1985 0.7611 N 0 0 0 0 0 0 2.1535 0.4900 1.1622 C 0 0 0 0 0 0 1.7716 -0.5213 1.9547 N 0 0 0 0 0 0 0.3899 -0.4454 2.0645 N 0 0 0 0 0 0 0.0181 0.6005 1.3231 C 0 0 0 0 0 0 -1.6468 1.1345 1.0771 S 0 0 0 0 0 0 -2.4991 -0.0661 2.1601 C 0 0 0 0 0 0 -4.0189 0.0901 2.2178 C 0 0 0 0 0 0 -4.6664 -0.5746 3.0245 O 0 0 0 0 0 0 -4.5784 0.9601 1.3630 N 0 0 0 0 0 0 -5.9065 1.2128 1.2836 N 0 0 0 0 0 0 -6.2886 2.0821 0.4179 C 0 0 0 0 0 0 -7.7048 2.4380 0.2423 C 0 0 0 0 0 0 -8.7248 1.8358 1.0193 C 0 0 0 0 0 0 -10.0759 2.1936 0.8328 C 0 0 0 0 0 0 -10.4128 3.1586 -0.1349 C 0 0 0 0 0 0 -9.4048 3.7572 -0.9063 C 0 0 0 0 0 0 -8.0557 3.4048 -0.7255 C 0 0 0 0 0 0 -9.7846 4.6823 -1.8257 O 0 0 0 0 0 0 -11.7070 3.5379 -0.3520 O 0 0 0 0 0 0 3.5523 0.7313 0.8039 C 0 0 0 0 0 0 4.0934 2.0352 0.7924 C 0 0 0 0 0 0 5.4383 2.2494 0.4310 C 0 0 0 0 0 0 6.2687 1.1568 0.0785 C 0 0 0 0 0 0 5.7254 -0.1426 0.1001 C 0 0 0 0 0 0 4.3810 -0.3568 0.4606 C 0 0 0 0 0 0 7.5910 1.2734 -0.2888 O 0 0 0 0 0 0 8.1725 2.5688 -0.2985 C 0 0 0 0 0 0 2.0306 6.1884 -2.8064 H 0 0 0 0 0 0 0.8272 5.3944 -3.8300 H 0 0 0 0 0 0 0.3056 6.4404 -2.5102 H 0 0 0 0 0 0 0.3838 5.6542 -0.1512 H 0 0 0 0 0 0 0.3903 3.7144 1.3860 H 0 0 0 0 0 0 1.7383 1.1685 -1.8364 H 0 0 0 0 0 0 1.7318 3.1095 -3.3706 H 0 0 0 0 0 0 -2.2763 -1.0787 1.8226 H 0 0 0 0 0 0 -2.1087 0.0255 3.1743 H 0 0 0 0 0 0 -3.9738 1.4733 0.7369 H 0 0 0 0 0 0 -5.5561 2.5840 -0.2168 H 0 0 0 0 0 0 -8.4750 1.0935 1.7652 H 0 0 0 0 0 0 -10.8367 1.7215 1.4363 H 0 0 0 0 0 0 -7.2999 3.8809 -1.3327 H 0 0 0 0 0 0 -10.7312 4.7378 -1.7520 H 0 0 0 0 0 0 -12.3236 3.0879 0.2059 H 0 0 0 0 0 0 3.4797 2.8809 1.0649 H 0 0 0 0 0 0 5.8088 3.2628 0.4339 H 0 0 0 0 0 0 6.3499 -0.9844 -0.1616 H 0 0 0 0 0 0 3.9829 -1.3617 0.4747 H 0 0 0 0 0 0 7.6715 3.2252 -1.0112 H 0 0 0 0 0 0 8.1485 3.0240 0.6925 H 0 0 0 0 0 0 9.2171 2.4916 -0.6000 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 12 1 0 0 0 8 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 2 0 0 0 12 13 1 0 0 0 13 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 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 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 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 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 34 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01474461 > 5.72553 > 7.0923e-05 > 1 $$$$ ZINC01474480 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.0086 2.6512 2.1610 C 0 0 0 0 0 0 0.0689 2.1288 0.7415 C 0 0 0 0 0 0 -0.2507 0.7825 0.4742 C 0 0 0 0 0 0 -0.1979 0.2911 -0.8436 C 0 0 0 0 0 0 0.1706 1.1476 -1.9032 C 0 0 0 0 0 0 0.4983 2.4938 -1.6342 C 0 0 0 0 0 0 0.4494 2.9821 -0.3146 C 0 0 0 0 0 0 0.2031 0.6644 -3.2310 N 0 0 0 0 0 0 1.2667 0.5861 -4.0544 C 0 0 0 0 0 0 0.8849 0.1492 -5.2637 N 0 0 0 0 0 0 -0.4861 -0.0647 -5.2009 N 0 0 0 0 0 0 -0.8494 0.2666 -3.9609 C 0 0 0 0 0 0 -2.4960 0.2117 -3.3390 S 0 0 0 0 0 0 -3.4053 0.4559 -4.9053 C 0 0 0 0 0 0 -4.8796 0.8199 -4.7187 C 0 0 0 0 0 0 -5.5816 1.0574 -5.6989 O 0 0 0 0 0 0 -5.3275 0.8699 -3.4558 N 0 0 0 0 0 0 -6.5788 1.2248 -3.0697 N 0 0 0 0 0 0 -6.8504 1.3079 -1.8115 C 0 0 0 0 0 0 -5.8845 1.1554 -0.7044 C 0 0 0 0 0 0 -4.6586 1.8599 -0.6901 C 0 0 0 0 0 0 -3.7523 1.6862 0.3717 C 0 0 0 0 0 0 -4.0739 0.8163 1.4279 C 0 0 0 0 0 0 -5.2973 0.1194 1.4459 C 0 0 0 0 0 0 -6.2049 0.3000 0.3724 C 0 0 0 0 0 0 -5.5191 -0.7045 2.5304 O 0 0 0 0 0 0 -6.7368 -1.4345 2.5760 C 0 0 0 0 0 0 -3.2076 0.6319 2.4605 O 0 0 0 0 0 0 2.6536 0.9310 -3.7367 C 0 0 0 0 0 0 3.2374 0.5648 -2.5044 C 0 0 0 0 0 0 4.5689 0.9184 -2.2095 C 0 0 0 0 0 0 5.3433 1.6431 -3.1490 C 0 0 0 0 0 0 4.7581 1.9981 -4.3801 C 0 0 0 0 0 0 3.4269 1.6456 -4.6749 C 0 0 0 0 0 0 6.6488 2.0315 -2.9444 O 0 0 0 0 0 0 7.2708 1.6727 -1.7194 C 0 0 0 0 0 0 0.8302 2.2765 2.7479 H 0 0 0 0 0 0 0.0138 3.7409 2.1866 H 0 0 0 0 0 0 -0.9338 2.3231 2.6367 H 0 0 0 0 0 0 -0.5546 0.1276 1.2791 H 0 0 0 0 0 0 -0.4562 -0.7402 -1.0375 H 0 0 0 0 0 0 0.7851 3.1575 -2.4376 H 0 0 0 0 0 0 0.6992 4.0152 -0.1195 H 0 0 0 0 0 0 -2.9347 1.2596 -5.4726 H 0 0 0 0 0 0 -3.3335 -0.4472 -5.5120 H 0 0 0 0 0 0 -4.6746 0.6495 -2.7154 H 0 0 0 0 0 0 -7.8884 1.4953 -1.5340 H 0 0 0 0 0 0 -4.4078 2.5405 -1.4918 H 0 0 0 0 0 0 -2.8129 2.2201 0.3761 H 0 0 0 0 0 0 -7.1495 -0.2218 0.3492 H 0 0 0 0 0 0 -7.6006 -0.7687 2.6000 H 0 0 0 0 0 0 -6.8270 -2.1138 1.7272 H 0 0 0 0 0 0 -6.7616 -2.0377 3.4836 H 0 0 0 0 0 0 -3.6043 0.0292 3.0761 H 0 0 0 0 0 0 2.6668 0.0064 -1.7772 H 0 0 0 0 0 0 4.9729 0.6198 -1.2545 H 0 0 0 0 0 0 5.3399 2.5462 -5.1069 H 0 0 0 0 0 0 2.9964 1.9244 -5.6264 H 0 0 0 0 0 0 6.7552 2.1151 -0.8660 H 0 0 0 0 0 0 7.3129 0.5897 -1.5958 H 0 0 0 0 0 0 8.2953 2.0446 -1.7140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 12 1 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 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 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 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 48 1 0 0 0 22 23 1 0 0 0 22 49 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 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 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01474480 > 19.5634 > 5.48096e-05 > 1 $$$$ ZINC01474481 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.5616 5.1292 -3.1668 C 0 0 0 0 0 0 0.6642 4.0783 -2.0805 C 0 0 0 0 0 0 0.3267 4.4004 -0.7499 C 0 0 0 0 0 0 0.4275 3.4254 0.2608 C 0 0 0 0 0 0 0.8663 2.1219 -0.0558 C 0 0 0 0 0 0 1.2049 1.7997 -1.3872 C 0 0 0 0 0 0 1.1049 2.7766 -2.3961 C 0 0 0 0 0 0 0.9850 1.1469 0.9592 N 0 0 0 0 0 0 2.1138 0.5570 1.3990 C 0 0 0 0 0 0 1.8246 -0.3567 2.3360 N 0 0 0 0 0 0 0.4465 -0.3393 2.5015 N 0 0 0 0 0 0 -0.0158 0.5762 1.6472 C 0 0 0 0 0 0 -1.7183 0.9809 1.4130 S 0 0 0 0 0 0 -2.4304 0.0412 2.8092 C 0 0 0 0 0 0 -3.9435 0.1867 2.9701 C 0 0 0 0 0 0 -4.4826 -0.1960 4.0064 O 0 0 0 0 0 0 -4.6176 0.7299 1.9448 N 0 0 0 0 0 0 -5.9580 0.9237 1.9233 N 0 0 0 0 0 0 -6.4577 1.4639 0.8701 C 0 0 0 0 0 0 -7.8996 1.7254 0.7322 C 0 0 0 0 0 0 -8.8117 1.3989 1.7624 C 0 0 0 0 0 0 -10.1852 1.6607 1.6038 C 0 0 0 0 0 0 -10.6512 2.2490 0.4157 C 0 0 0 0 0 0 -9.7636 2.5829 -0.6249 C 0 0 0 0 0 0 -8.3817 2.3165 -0.4575 C 0 0 0 0 0 0 -10.3217 3.1558 -1.7497 O 0 0 0 0 0 0 -9.4583 3.4998 -2.8233 C 0 0 0 0 0 0 -11.9761 2.5077 0.2488 O 0 0 0 0 0 0 3.4803 0.8216 0.9452 C 0 0 0 0 0 0 3.9437 2.1392 0.7392 C 0 0 0 0 0 0 5.2578 2.3739 0.2886 C 0 0 0 0 0 0 6.1351 1.2893 0.0403 C 0 0 0 0 0 0 5.6695 -0.0226 0.2556 C 0 0 0 0 0 0 4.3559 -0.2575 0.7056 C 0 0 0 0 0 0 7.4321 1.4254 -0.4025 O 0 0 0 0 0 0 7.9384 2.7369 -0.6021 C 0 0 0 0 0 0 1.5097 5.6574 -3.2703 H 0 0 0 0 0 0 0.3155 4.6744 -4.1269 H 0 0 0 0 0 0 -0.2143 5.8589 -2.9330 H 0 0 0 0 0 0 -0.0091 5.3963 -0.4980 H 0 0 0 0 0 0 0.1680 3.6820 1.2781 H 0 0 0 0 0 0 1.5477 0.8060 -1.6385 H 0 0 0 0 0 0 1.3707 2.5218 -3.4122 H 0 0 0 0 0 0 -2.2037 -1.0183 2.6867 H 0 0 0 0 0 0 -1.9559 0.3638 3.7367 H 0 0 0 0 0 0 -4.0954 1.0307 1.1343 H 0 0 0 0 0 0 -5.8085 1.7454 0.0391 H 0 0 0 0 0 0 -8.4651 0.9457 2.6811 H 0 0 0 0 0 0 -10.8799 1.4104 2.3923 H 0 0 0 0 0 0 -7.6751 2.5603 -1.2353 H 0 0 0 0 0 0 -8.7183 4.2410 -2.5182 H 0 0 0 0 0 0 -8.9486 2.6218 -3.2223 H 0 0 0 0 0 0 -10.0453 3.9350 -3.6321 H 0 0 0 0 0 0 -12.1032 2.8996 -0.6045 H 0 0 0 0 0 0 3.2935 2.9799 0.9298 H 0 0 0 0 0 0 5.5687 3.3968 0.1427 H 0 0 0 0 0 0 6.3306 -0.8577 0.0752 H 0 0 0 0 0 0 4.0179 -1.2712 0.8689 H 0 0 0 0 0 0 8.9729 2.6754 -0.9396 H 0 0 0 0 0 0 7.3732 3.2701 -1.3678 H 0 0 0 0 0 0 7.9277 3.3136 0.3238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 12 1 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 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 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 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 48 1 0 0 0 22 23 1 0 0 0 22 49 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 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 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01474481 > 18.4522 > 7.96229e-05 > 1 $$$$ ZINC01474483 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.2952 12.1805 2.9486 C 0 0 0 0 0 0 -3.2303 11.4539 2.0040 C 0 0 0 0 0 0 -2.8470 11.2233 0.6667 C 0 0 0 0 0 0 -3.7182 10.5523 -0.2126 C 0 0 0 0 0 0 -4.9780 10.1080 0.2428 C 0 0 0 0 0 0 -5.3621 10.3399 1.5805 C 0 0 0 0 0 0 -4.4901 11.0122 2.4578 C 0 0 0 0 0 0 -5.8602 9.4491 -0.6416 N 0 0 0 0 0 0 -7.0601 9.8830 -1.0747 C 0 0 0 0 0 0 -7.6300 8.9601 -1.8621 N 0 0 0 0 0 0 -6.7451 7.8930 -1.9350 N 0 0 0 0 0 0 -5.6982 8.2302 -1.1788 C 0 0 0 0 0 0 -4.2849 7.2130 -0.8857 S 0 0 0 0 0 0 -4.6848 5.8324 -2.0143 C 0 0 0 0 0 0 -3.6390 4.7181 -2.0535 C 0 0 0 0 0 0 -3.7123 3.8426 -2.9132 O 0 0 0 0 0 0 -2.6735 4.7472 -1.1225 N 0 0 0 0 0 0 -1.6826 3.8304 -1.0263 N 0 0 0 0 0 0 -0.8168 3.9848 -0.0891 C 0 0 0 0 0 0 0.3145 3.0564 0.1240 C 0 0 0 0 0 0 1.1897 3.3430 1.1965 C 0 0 0 0 0 0 2.2933 2.5139 1.4730 C 0 0 0 0 0 0 2.5390 1.3819 0.6781 C 0 0 0 0 0 0 1.6777 1.0811 -0.3943 C 0 0 0 0 0 0 0.5704 1.9065 -0.6775 C 0 0 0 0 0 0 -0.2221 1.5527 -1.7345 O 0 0 0 0 0 0 3.6114 0.5868 0.9562 O 0 0 0 0 0 0 -7.7051 11.1571 -0.7522 C 0 0 0 0 0 0 -6.9794 12.3681 -0.7500 C 0 0 0 0 0 0 -7.6141 13.5828 -0.4231 C 0 0 0 0 0 0 -8.9926 13.6062 -0.0964 C 0 0 0 0 0 0 -9.7131 12.3959 -0.1086 C 0 0 0 0 0 0 -9.0788 11.1816 -0.4348 C 0 0 0 0 0 0 -9.6924 14.7447 0.2366 O 0 0 0 0 0 0 -8.9985 15.9836 0.2328 C 0 0 0 0 0 0 -2.4930 13.2524 2.9236 H 0 0 0 0 0 0 -2.4272 11.8309 3.9730 H 0 0 0 0 0 0 -1.2535 12.0171 2.6705 H 0 0 0 0 0 0 -1.8847 11.5610 0.3092 H 0 0 0 0 0 0 -3.4163 10.3813 -1.2362 H 0 0 0 0 0 0 -6.3272 10.0087 1.9372 H 0 0 0 0 0 0 -4.7945 11.1889 3.4797 H 0 0 0 0 0 0 -4.8083 6.2206 -3.0260 H 0 0 0 0 0 0 -5.6384 5.3910 -1.7232 H 0 0 0 0 0 0 -2.6723 5.5053 -0.4539 H 0 0 0 0 0 0 -0.9033 4.8339 0.5911 H 0 0 0 0 0 0 1.0232 4.2070 1.8229 H 0 0 0 0 0 0 2.9535 2.7459 2.2965 H 0 0 0 0 0 0 1.8543 0.2142 -1.0138 H 0 0 0 0 0 0 -0.9474 2.1601 -1.8560 H 0 0 0 0 0 0 3.6983 -0.1521 0.3728 H 0 0 0 0 0 0 -5.9297 12.3733 -1.0033 H 0 0 0 0 0 0 -7.0202 14.4837 -0.4319 H 0 0 0 0 0 0 -10.7660 12.4015 0.1334 H 0 0 0 0 0 0 -9.6493 10.2635 -0.4424 H 0 0 0 0 0 0 -8.1855 15.9873 0.9600 H 0 0 0 0 0 0 -8.6011 16.2150 -0.7564 H 0 0 0 0 0 0 -9.6879 16.7825 0.5056 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 12 1 0 0 0 8 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 2 0 0 0 12 13 1 0 0 0 13 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 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 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 27 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 27 51 1 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 34 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01474483 > 28.8141 > 7.43954e-05 > 1 $$$$ ZINC01474497 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -6.0814 -1.9536 2.9831 C 0 0 0 0 0 0 -4.9713 -2.3084 2.0153 C 0 0 0 0 0 0 -4.9925 -1.8048 0.6984 C 0 0 0 0 0 0 -3.9635 -2.1389 -0.2028 C 0 0 0 0 0 0 -2.9072 -2.9788 0.2103 C 0 0 0 0 0 0 -2.8865 -3.4837 1.5277 C 0 0 0 0 0 0 -3.9172 -3.1496 2.4269 C 0 0 0 0 0 0 -1.8828 -3.3289 -0.6967 N 0 0 0 0 0 0 -1.6036 -4.5544 -1.1824 C 0 0 0 0 0 0 -0.5252 -4.5034 -1.9768 N 0 0 0 0 0 0 -0.1056 -3.1804 -1.9993 N 0 0 0 0 0 0 -0.9489 -2.5128 -1.2091 C 0 0 0 0 0 0 -0.8530 -0.7875 -0.8461 S 0 0 0 0 0 0 0.4646 -0.3197 -2.0227 C 0 0 0 0 0 0 0.8137 1.1684 -2.0284 C 0 0 0 0 0 0 1.5138 1.6267 -2.9286 O 0 0 0 0 0 0 0.3332 1.9161 -1.0234 N 0 0 0 0 0 0 0.5578 3.2440 -0.8867 N 0 0 0 0 0 0 0.0271 3.8355 0.1234 C 0 0 0 0 0 0 0.1874 5.2808 0.3956 C 0 0 0 0 0 0 -0.4461 5.7834 1.5531 C 0 0 0 0 0 0 -0.3503 7.1437 1.8938 C 0 0 0 0 0 0 0.3825 8.0233 1.0790 C 0 0 0 0 0 0 1.0288 7.5496 -0.0884 C 0 0 0 0 0 0 0.9289 6.1785 -0.4265 C 0 0 0 0 0 0 1.5661 5.7559 -1.5622 O 0 0 0 0 0 0 1.7634 8.3588 -0.9318 O 0 0 0 0 0 0 1.8863 9.7369 -0.6179 C 0 0 0 0 0 0 -2.3255 -5.7974 -0.9049 C 0 0 0 0 0 0 -3.7366 -5.8409 -0.8951 C 0 0 0 0 0 0 -4.4140 -7.0433 -0.6119 C 0 0 0 0 0 0 -3.6873 -8.2283 -0.3374 C 0 0 0 0 0 0 -2.2796 -8.1803 -0.3568 C 0 0 0 0 0 0 -1.6022 -6.9784 -0.6394 C 0 0 0 0 0 0 -4.2654 -9.4446 -0.0492 O 0 0 0 0 0 0 -5.6828 -9.5301 -0.0489 C 0 0 0 0 0 0 -6.8771 -2.6972 2.9323 H 0 0 0 0 0 0 -5.7089 -1.9190 4.0074 H 0 0 0 0 0 0 -6.5078 -0.9778 2.7486 H 0 0 0 0 0 0 -5.7980 -1.1619 0.3730 H 0 0 0 0 0 0 -3.9890 -1.7492 -1.2105 H 0 0 0 0 0 0 -2.0851 -4.1324 1.8518 H 0 0 0 0 0 0 -3.8951 -3.5445 3.4327 H 0 0 0 0 0 0 0.1616 -0.6034 -3.0312 H 0 0 0 0 0 0 1.3718 -0.8793 -1.7928 H 0 0 0 0 0 0 -0.2462 1.4691 -0.3265 H 0 0 0 0 0 0 -0.5757 3.2591 0.8273 H 0 0 0 0 0 0 -1.0148 5.1261 2.1950 H 0 0 0 0 0 0 -0.8397 7.5150 2.7827 H 0 0 0 0 0 0 0.4345 9.0604 1.3713 H 0 0 0 0 0 0 1.4521 4.8231 -1.7105 H 0 0 0 0 0 0 2.4950 10.2242 -1.3795 H 0 0 0 0 0 0 0.9144 10.2318 -0.6071 H 0 0 0 0 0 0 2.3811 9.8846 0.3429 H 0 0 0 0 0 0 -4.3093 -4.9508 -1.1091 H 0 0 0 0 0 0 -5.4930 -7.0299 -0.6131 H 0 0 0 0 0 0 -1.7142 -9.0784 -0.1545 H 0 0 0 0 0 0 -0.5215 -6.9622 -0.6536 H 0 0 0 0 0 0 -5.9813 -10.5520 0.1844 H 0 0 0 0 0 0 -6.1213 -8.8780 0.7076 H 0 0 0 0 0 0 -6.0975 -9.2810 -1.0267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 12 1 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 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 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 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 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 27 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01474497 > 33.3997 > 9.21707e-05 > 1 $$$$ ZINC01474518 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.2376 2.7801 2.0546 C 0 0 0 0 0 0 0.9349 2.1663 2.5691 C 0 0 0 0 0 0 0.5207 1.1654 1.6506 O 0 0 0 0 0 0 -0.5540 0.3760 1.9914 C 0 0 0 0 0 0 -0.8045 -0.7434 1.1732 C 0 0 0 0 0 0 -1.8548 -1.6323 1.4696 C 0 0 0 0 0 0 -2.6758 -1.4000 2.5915 C 0 0 0 0 0 0 -2.4500 -0.2708 3.4035 C 0 0 0 0 0 0 -1.3959 0.6134 3.1062 C 0 0 0 0 0 0 -3.7207 -2.2953 2.9003 N 0 0 0 0 0 0 -5.0468 -2.0660 2.8350 C 0 0 0 0 0 0 -5.7249 -3.1426 3.2553 N 0 0 0 0 0 0 -4.7815 -4.0928 3.6247 N 0 0 0 0 0 0 -3.5926 -3.5295 3.4093 C 0 0 0 0 0 0 -2.0502 -4.2998 3.7750 S 0 0 0 0 0 0 -2.1729 -4.1427 5.5799 C 0 0 0 0 0 0 -2.0262 -2.6923 6.0293 C 0 0 0 0 0 0 -3.0116 -2.0562 6.3967 O 0 0 0 0 0 0 -0.7963 -2.1670 5.9359 N 0 0 0 0 0 0 -0.4822 -0.8897 6.2697 N 0 0 0 0 0 0 0.6742 -0.4044 5.9685 C 0 0 0 0 0 0 1.7118 -1.0386 5.1297 C 0 0 0 0 0 0 3.0655 -0.8960 5.5024 C 0 0 0 0 0 0 4.0868 -1.4623 4.7149 C 0 0 0 0 0 0 3.7649 -2.1657 3.5400 C 0 0 0 0 0 0 2.4189 -2.3024 3.1501 C 0 0 0 0 0 0 1.3991 -1.7391 3.9407 C 0 0 0 0 0 0 4.7636 -2.7039 2.7862 O 0 0 0 0 0 0 -5.7059 -0.8429 2.3843 C 0 0 0 0 0 0 -5.2893 -0.1554 1.2276 C 0 0 0 0 0 0 -5.9588 1.0243 0.8555 C 0 0 0 0 0 0 -7.0249 1.4708 1.6547 C 0 0 0 0 0 0 -7.4348 0.8214 2.7600 N 0 0 0 0 0 0 -6.7911 -0.3132 3.1104 C 0 0 0 0 0 0 3.0180 2.0233 1.9717 H 0 0 0 0 0 0 2.0967 3.2258 1.0697 H 0 0 0 0 0 0 2.5955 3.5591 2.7277 H 0 0 0 0 0 0 0.1704 2.9397 2.6570 H 0 0 0 0 0 0 1.1024 1.7355 3.5576 H 0 0 0 0 0 0 -0.1707 -0.9279 0.3181 H 0 0 0 0 0 0 -2.0223 -2.4937 0.8389 H 0 0 0 0 0 0 -3.0698 -0.0912 4.2720 H 0 0 0 0 0 0 -1.2479 1.4588 3.7605 H 0 0 0 0 0 0 -3.1328 -4.5358 5.9185 H 0 0 0 0 0 0 -1.3992 -4.7491 6.0498 H 0 0 0 0 0 0 -0.0403 -2.7253 5.5666 H 0 0 0 0 0 0 0.9175 0.5782 6.3743 H 0 0 0 0 0 0 3.3311 -0.3547 6.3993 H 0 0 0 0 0 0 5.1206 -1.3537 5.0102 H 0 0 0 0 0 0 2.1554 -2.8270 2.2434 H 0 0 0 0 0 0 0.3746 -1.8285 3.6100 H 0 0 0 0 0 0 4.4662 -3.1420 2.0036 H 0 0 0 0 0 0 -4.4706 -0.5245 0.6281 H 0 0 0 0 0 0 -5.6653 1.5766 -0.0249 H 0 0 0 0 0 0 -7.5617 2.3726 1.3997 H 0 0 0 0 0 0 -7.1478 -0.8024 4.0052 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 14 1 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 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 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 21 2 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 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 M END > ZINC01474518 > -10.4331 > 8.49916e-05 > 1 $$$$ ZINC01474519 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.2587 5.9857 3.0323 C 0 0 0 0 0 0 -2.1817 4.6083 2.3717 C 0 0 0 0 0 0 -0.8295 4.3586 2.0159 O 0 0 0 0 0 0 -0.5229 3.1646 1.4021 C 0 0 0 0 0 0 0.8291 2.9528 1.0665 C 0 0 0 0 0 0 1.2389 1.7637 0.4347 C 0 0 0 0 0 0 0.2906 0.7654 0.1317 C 0 0 0 0 0 0 -1.0652 0.9654 0.4632 C 0 0 0 0 0 0 -1.4711 2.1571 1.0943 C 0 0 0 0 0 0 0.6914 -0.4224 -0.5182 N 0 0 0 0 0 0 0.3517 -0.8316 -1.7569 C 0 0 0 0 0 0 0.8844 -2.0337 -2.0095 N 0 0 0 0 0 0 1.5981 -2.4018 -0.8777 N 0 0 0 0 0 0 1.4487 -1.4045 -0.0033 C 0 0 0 0 0 0 2.1250 -1.3636 1.6270 S 0 0 0 0 0 0 3.0475 -2.9413 1.5959 C 0 0 0 0 0 0 3.8099 -3.2650 2.8811 C 0 0 0 0 0 0 4.5443 -4.2503 2.9171 O 0 0 0 0 0 0 3.6308 -2.4409 3.9249 N 0 0 0 0 0 0 4.2287 -2.5881 5.1312 N 0 0 0 0 0 0 3.9616 -1.7105 6.0311 C 0 0 0 0 0 0 4.5513 -1.7668 7.3782 C 0 0 0 0 0 0 5.4465 -2.7957 7.7542 C 0 0 0 0 0 0 5.9972 -2.8266 9.0505 C 0 0 0 0 0 0 5.6566 -1.8274 9.9826 C 0 0 0 0 0 0 4.7672 -0.8006 9.6172 C 0 0 0 0 0 0 4.2168 -0.7700 8.3208 C 0 0 0 0 0 0 6.1815 -1.8447 11.2397 O 0 0 0 0 0 0 -0.4781 -0.1169 -2.7241 C 0 0 0 0 0 0 -0.3202 1.2625 -2.9650 C 0 0 0 0 0 0 -1.1613 1.8934 -3.8991 C 0 0 0 0 0 0 -2.1278 1.1190 -4.5629 C 0 0 0 0 0 0 -2.2860 -0.1998 -4.3443 N 0 0 0 0 0 0 -1.4701 -0.8023 -3.4532 C 0 0 0 0 0 0 -1.6368 6.0244 3.9269 H 0 0 0 0 0 0 -1.9146 6.7646 2.3515 H 0 0 0 0 0 0 -3.2818 6.2229 3.3242 H 0 0 0 0 0 0 -2.8187 4.5907 1.4859 H 0 0 0 0 0 0 -2.5397 3.8477 3.0673 H 0 0 0 0 0 0 1.5587 3.7152 1.2984 H 0 0 0 0 0 0 2.2812 1.6231 0.1859 H 0 0 0 0 0 0 -1.8004 0.2073 0.2332 H 0 0 0 0 0 0 -2.5174 2.2738 1.3317 H 0 0 0 0 0 0 2.3552 -3.7603 1.3983 H 0 0 0 0 0 0 3.7627 -2.9228 0.7728 H 0 0 0 0 0 0 3.0140 -1.6491 3.8108 H 0 0 0 0 0 0 3.2783 -0.8886 5.8103 H 0 0 0 0 0 0 5.7168 -3.5693 7.0486 H 0 0 0 0 0 0 6.6783 -3.6221 9.3145 H 0 0 0 0 0 0 4.5071 -0.0348 10.3337 H 0 0 0 0 0 0 3.5357 0.0262 8.0585 H 0 0 0 0 0 0 6.7675 -2.5685 11.3984 H 0 0 0 0 0 0 0.4350 1.8335 -2.4455 H 0 0 0 0 0 0 -1.0678 2.9491 -4.1075 H 0 0 0 0 0 0 -2.7913 1.5702 -5.2859 H 0 0 0 0 0 0 -1.6304 -1.8606 -3.3065 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 14 1 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 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 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 21 2 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 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 M END > ZINC01474519 > -8.57665 > 0.00010654 > 1 $$$$ ZINC01474526 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 7.1372 1.1627 -3.0590 C 0 0 0 0 0 0 5.6477 0.9339 -3.2115 C 0 0 0 0 0 0 5.0414 1.0418 -4.4794 C 0 0 0 0 0 0 3.6562 0.8296 -4.6203 C 0 0 0 0 0 0 2.8631 0.5121 -3.4968 C 0 0 0 0 0 0 3.4768 0.3990 -2.2294 C 0 0 0 0 0 0 4.8617 0.6122 -2.0865 C 0 0 0 0 0 0 1.4233 0.3103 -3.6641 C 0 0 0 0 0 0 0.8992 -0.3859 -4.6830 N 0 0 0 0 0 0 -0.4797 -0.3555 -4.5237 N 0 0 0 0 0 0 -0.7062 0.3684 -3.4260 C 0 0 0 0 0 0 0.4420 0.7870 -2.8732 N 0 0 0 0 0 0 0.5802 1.6104 -1.7346 C 0 0 0 0 0 0 1.0732 2.9244 -1.8707 C 0 0 0 0 0 0 1.2187 3.7471 -0.7371 C 0 0 0 0 0 0 0.8724 3.2631 0.5490 C 0 0 0 0 0 0 0.3841 1.9474 0.6726 C 0 0 0 0 0 0 0.2355 1.1222 -0.4577 C 0 0 0 0 0 0 0.9769 3.9978 1.7085 O 0 0 0 0 0 0 1.4981 5.3163 1.6235 C 0 0 0 0 0 0 -2.3000 0.7506 -2.7730 S 0 0 0 0 0 0 -3.3032 0.3793 -4.2529 C 0 0 0 0 0 0 -4.7904 0.6713 -4.0716 C 0 0 0 0 0 0 -5.4616 1.0596 -5.0251 O 0 0 0 0 0 0 -5.2879 0.4792 -2.8414 N 0 0 0 0 0 0 -6.5744 0.7097 -2.4753 N 0 0 0 0 0 0 -6.9107 0.6314 -1.2327 C 0 0 0 0 0 0 -5.9928 0.4408 -0.0926 C 0 0 0 0 0 0 -6.3254 -0.5057 0.9021 C 0 0 0 0 0 0 -5.4728 -0.7114 2.0051 C 0 0 0 0 0 0 -4.2906 0.0402 2.1159 C 0 0 0 0 0 0 -3.9557 0.9956 1.1442 C 0 0 0 0 0 0 -4.8070 1.2040 0.0421 C 0 0 0 0 0 0 -2.7967 1.7015 1.3060 O 0 0 0 0 0 0 -3.4370 -0.1203 3.1588 O 0 0 0 0 0 0 7.3383 2.2160 -2.8622 H 0 0 0 0 0 0 7.5396 0.5755 -2.2330 H 0 0 0 0 0 0 7.6703 0.8744 -3.9655 H 0 0 0 0 0 0 5.6344 1.2847 -5.3497 H 0 0 0 0 0 0 3.1973 0.9091 -5.5959 H 0 0 0 0 0 0 2.8897 0.1427 -1.3601 H 0 0 0 0 0 0 5.3171 0.5239 -1.1104 H 0 0 0 0 0 0 1.3454 3.3061 -2.8446 H 0 0 0 0 0 0 1.5997 4.7464 -0.8818 H 0 0 0 0 0 0 0.1163 1.5693 1.6489 H 0 0 0 0 0 0 -0.1438 0.1173 -0.3373 H 0 0 0 0 0 0 2.5151 5.3186 1.2289 H 0 0 0 0 0 0 0.8676 5.9553 1.0038 H 0 0 0 0 0 0 1.5312 5.7548 2.6208 H 0 0 0 0 0 0 -2.9308 0.9653 -5.0942 H 0 0 0 0 0 0 -3.1908 -0.6718 -4.5200 H 0 0 0 0 0 0 -4.6620 0.1724 -2.1107 H 0 0 0 0 0 0 -7.9731 0.7050 -0.9969 H 0 0 0 0 0 0 -7.2327 -1.0878 0.8203 H 0 0 0 0 0 0 -5.7226 -1.4402 2.7626 H 0 0 0 0 0 0 -4.5616 1.9525 -0.6978 H 0 0 0 0 0 0 -2.6271 2.3313 0.6199 H 0 0 0 0 0 0 -2.7423 0.5142 3.0228 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01474526 > 8.27347 > 9.15634e-05 > 1 $$$$ ZINC01474527 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 7.7543 1.5033 -0.1927 C 0 0 0 0 0 0 6.3052 1.2646 0.1778 C 0 0 0 0 0 0 5.7833 -0.0447 0.1857 C 0 0 0 0 0 0 4.4354 -0.2657 0.5294 C 0 0 0 0 0 0 3.5953 0.8179 0.8641 C 0 0 0 0 0 0 4.1252 2.1276 0.8608 C 0 0 0 0 0 0 5.4725 2.3505 0.5159 C 0 0 0 0 0 0 2.1942 0.5662 1.2041 C 0 0 0 0 0 0 1.8088 -0.4447 1.9956 N 0 0 0 0 0 0 0.4250 -0.3793 2.0853 N 0 0 0 0 0 0 0.0558 0.6598 1.3332 C 0 0 0 0 0 0 1.1204 1.2619 0.7812 N 0 0 0 0 0 0 1.1059 2.3644 -0.1013 C 0 0 0 0 0 0 1.5073 2.2003 -1.4430 C 0 0 0 0 0 0 1.5081 3.3009 -2.3216 C 0 0 0 0 0 0 1.1056 4.5817 -1.8672 C 0 0 0 0 0 0 0.7064 4.7334 -0.5244 C 0 0 0 0 0 0 0.7057 3.6363 0.3573 C 0 0 0 0 0 0 1.0760 5.7104 -2.6551 O 0 0 0 0 0 0 1.4744 5.5917 -4.0131 C 0 0 0 0 0 0 -1.6094 1.1808 1.0619 S 0 0 0 0 0 0 -2.4711 -0.0493 2.1039 C 0 0 0 0 0 0 -3.9942 0.0832 2.1273 C 0 0 0 0 0 0 -4.6548 -0.6524 2.8582 O 0 0 0 0 0 0 -4.5417 1.0133 1.3299 N 0 0 0 0 0 0 -5.8706 1.2551 1.2322 N 0 0 0 0 0 0 -6.2416 2.1837 0.4252 C 0 0 0 0 0 0 -7.6576 2.5340 0.2373 C 0 0 0 0 0 0 -8.6891 1.8639 0.9401 C 0 0 0 0 0 0 -10.0397 2.2175 0.7432 C 0 0 0 0 0 0 -10.3650 3.2462 -0.1607 C 0 0 0 0 0 0 -9.3457 3.9122 -0.8586 C 0 0 0 0 0 0 -7.9969 3.5645 -0.6668 C 0 0 0 0 0 0 -9.7145 4.8968 -1.7186 O 0 0 0 0 0 0 -11.6584 3.6241 -0.3849 O 0 0 0 0 0 0 7.8479 1.6560 -1.2681 H 0 0 0 0 0 0 8.1468 2.3846 0.3155 H 0 0 0 0 0 0 8.3736 0.6510 0.0888 H 0 0 0 0 0 0 6.4130 -0.8854 -0.0685 H 0 0 0 0 0 0 4.0415 -1.2724 0.5384 H 0 0 0 0 0 0 3.5022 2.9683 1.1275 H 0 0 0 0 0 0 5.8633 3.3581 0.5159 H 0 0 0 0 0 0 1.8212 1.2309 -1.8032 H 0 0 0 0 0 0 1.8240 3.1358 -3.3401 H 0 0 0 0 0 0 0.3982 5.7061 -0.1693 H 0 0 0 0 0 0 0.3972 3.7765 1.3835 H 0 0 0 0 0 0 1.3957 6.5650 -4.4974 H 0 0 0 0 0 0 2.5117 5.2650 -4.0973 H 0 0 0 0 0 0 0.8312 4.8997 -4.5585 H 0 0 0 0 0 0 -2.2249 -1.0527 1.7552 H 0 0 0 0 0 0 -2.1075 0.0305 3.1289 H 0 0 0 0 0 0 -3.9277 1.5803 0.7622 H 0 0 0 0 0 0 -5.4995 2.7421 -0.1483 H 0 0 0 0 0 0 -8.4484 1.0722 1.6366 H 0 0 0 0 0 0 -10.8093 1.6931 1.2898 H 0 0 0 0 0 0 -7.2322 4.0933 -1.2168 H 0 0 0 0 0 0 -10.6633 4.9358 -1.6665 H 0 0 0 0 0 0 -12.2827 3.1281 0.1231 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01474527 > 4.63634 > 0.00012051 > 1 $$$$ ZINC01474542 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.0694 3.6962 -2.6182 C 0 0 0 0 0 0 4.9389 2.7653 -3.0044 C 0 0 0 0 0 0 4.3698 2.8397 -4.2919 C 0 0 0 0 0 0 3.3208 1.9714 -4.6517 C 0 0 0 0 0 0 2.8302 1.0225 -3.7298 C 0 0 0 0 0 0 3.4097 0.9456 -2.4439 C 0 0 0 0 0 0 4.4582 1.8138 -2.0820 C 0 0 0 0 0 0 1.7304 0.1405 -4.1200 C 0 0 0 0 0 0 1.6797 -0.4802 -5.3080 N 0 0 0 0 0 0 0.4931 -1.2025 -5.3333 N 0 0 0 0 0 0 -0.1009 -0.9651 -4.1636 C 0 0 0 0 0 0 0.6392 -0.1588 -3.3898 N 0 0 0 0 0 0 0.3001 0.3342 -2.1125 C 0 0 0 0 0 0 -0.0286 1.6945 -1.9482 C 0 0 0 0 0 0 -0.3696 2.1910 -0.6762 C 0 0 0 0 0 0 -0.3853 1.3302 0.4493 C 0 0 0 0 0 0 -0.0433 -0.0259 0.2748 C 0 0 0 0 0 0 0.2948 -0.5271 -0.9966 C 0 0 0 0 0 0 -0.7271 1.7264 1.7225 O 0 0 0 0 0 0 -1.1321 3.0733 1.9177 C 0 0 0 0 0 0 -1.6777 -1.6082 -3.7124 S 0 0 0 0 0 0 -2.6514 -0.5167 -4.7883 C 0 0 0 0 0 0 -2.6851 0.9121 -4.2556 C 0 0 0 0 0 0 -2.0833 1.8080 -4.8435 O 0 0 0 0 0 0 -3.3563 1.0940 -3.1096 N 0 0 0 0 0 0 -3.4648 2.2816 -2.4615 N 0 0 0 0 0 0 -3.9896 2.3316 -1.2844 C 0 0 0 0 0 0 -4.4038 1.1840 -0.4520 C 0 0 0 0 0 0 -3.6071 0.0227 -0.3262 C 0 0 0 0 0 0 -4.0276 -1.0438 0.4882 C 0 0 0 0 0 0 -5.2429 -0.9499 1.1870 C 0 0 0 0 0 0 -6.0477 0.2014 1.0910 C 0 0 0 0 0 0 -5.6152 1.2717 0.2690 C 0 0 0 0 0 0 -7.2186 0.1965 1.8210 O 0 0 0 0 0 0 -8.0588 1.3392 1.7450 C 0 0 0 0 0 0 -5.6621 -1.9746 1.9764 O 0 0 0 0 0 0 5.9832 4.6502 -3.1393 H 0 0 0 0 0 0 6.0610 3.8971 -1.5466 H 0 0 0 0 0 0 7.0294 3.2488 -2.8770 H 0 0 0 0 0 0 4.7343 3.5601 -5.0102 H 0 0 0 0 0 0 2.8866 2.0314 -5.6400 H 0 0 0 0 0 0 3.0557 0.2165 -1.7306 H 0 0 0 0 0 0 4.8926 1.7430 -1.0951 H 0 0 0 0 0 0 -0.0368 2.3597 -2.8013 H 0 0 0 0 0 0 -0.6250 3.2364 -0.5975 H 0 0 0 0 0 0 -0.0514 -0.6893 1.1275 H 0 0 0 0 0 0 0.5471 -1.5717 -1.1111 H 0 0 0 0 0 0 -0.3299 3.7703 1.6719 H 0 0 0 0 0 0 -2.0156 3.3134 1.3245 H 0 0 0 0 0 0 -1.3887 3.2231 2.9663 H 0 0 0 0 0 0 -2.2356 -0.5247 -5.7970 H 0 0 0 0 0 0 -3.6695 -0.8978 -4.8626 H 0 0 0 0 0 0 -3.7800 0.2997 -2.6519 H 0 0 0 0 0 0 -4.1523 3.3219 -0.8576 H 0 0 0 0 0 0 -2.6578 -0.0525 -0.8365 H 0 0 0 0 0 0 -3.4157 -1.9292 0.5842 H 0 0 0 0 0 0 -6.2067 2.1693 0.1724 H 0 0 0 0 0 0 -7.5510 2.2328 2.1106 H 0 0 0 0 0 0 -8.4066 1.5119 0.7255 H 0 0 0 0 0 0 -8.9379 1.1820 2.3699 H 0 0 0 0 0 0 -6.4889 -1.7364 2.3743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 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 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01474542 > 15.5446 > 7.5749e-05 > 1 $$$$ ZINC01474543 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 7.5774 1.8498 -0.4062 C 0 0 0 0 0 0 6.1733 1.5905 0.0993 C 0 0 0 0 0 0 5.7757 0.2829 0.4441 C 0 0 0 0 0 0 4.4696 0.0425 0.9135 C 0 0 0 0 0 0 3.5477 1.1037 1.0390 C 0 0 0 0 0 0 3.9535 2.4133 0.6982 C 0 0 0 0 0 0 5.2586 2.6553 0.2273 C 0 0 0 0 0 0 2.1916 0.8284 1.5154 C 0 0 0 0 0 0 1.9350 0.0074 2.5435 N 0 0 0 0 0 0 0.5561 -0.0190 2.7018 N 0 0 0 0 0 0 0.0609 0.7780 1.7526 C 0 0 0 0 0 0 1.0411 1.3150 1.0098 N 0 0 0 0 0 0 0.8875 2.1706 -0.1033 C 0 0 0 0 0 0 1.2482 1.7249 -1.3915 C 0 0 0 0 0 0 1.1098 2.5807 -2.5014 C 0 0 0 0 0 0 0.6066 3.8952 -2.3352 C 0 0 0 0 0 0 0.2489 4.3292 -1.0433 C 0 0 0 0 0 0 0.3877 3.4778 0.0689 C 0 0 0 0 0 0 0.4382 4.7969 -3.3621 O 0 0 0 0 0 0 0.8141 4.3991 -4.6727 C 0 0 0 0 0 0 -1.6553 1.0846 1.4720 S 0 0 0 0 0 0 -2.3562 0.0508 2.8071 C 0 0 0 0 0 0 -3.8830 0.0554 2.8886 C 0 0 0 0 0 0 -4.4432 -0.5731 3.7843 O 0 0 0 0 0 0 -4.5447 0.7592 1.9571 N 0 0 0 0 0 0 -5.8932 0.8658 1.8873 N 0 0 0 0 0 0 -6.3781 1.5820 0.9372 C 0 0 0 0 0 0 -7.8267 1.7719 0.7595 C 0 0 0 0 0 0 -8.7636 1.1692 1.6306 C 0 0 0 0 0 0 -10.1431 1.3679 1.4368 C 0 0 0 0 0 0 -10.5904 2.1693 0.3725 C 0 0 0 0 0 0 -9.6779 2.7804 -0.5085 C 0 0 0 0 0 0 -8.2901 2.5754 -0.3069 C 0 0 0 0 0 0 -10.2190 3.5472 -1.5204 O 0 0 0 0 0 0 -9.3292 4.1814 -2.4275 C 0 0 0 0 0 0 -11.9209 2.3700 0.1733 O 0 0 0 0 0 0 7.6118 1.7491 -1.4911 H 0 0 0 0 0 0 7.9073 2.8553 -0.1432 H 0 0 0 0 0 0 8.2842 1.1416 0.0274 H 0 0 0 0 0 0 6.4693 -0.5409 0.3534 H 0 0 0 0 0 0 4.1715 -0.9616 1.1810 H 0 0 0 0 0 0 3.2671 3.2406 0.8009 H 0 0 0 0 0 0 5.5543 3.6621 -0.0312 H 0 0 0 0 0 0 1.6376 0.7268 -1.5335 H 0 0 0 0 0 0 1.3986 2.2038 -3.4704 H 0 0 0 0 0 0 -0.1347 5.3299 -0.9069 H 0 0 0 0 0 0 0.1095 3.8327 1.0510 H 0 0 0 0 0 0 0.2271 3.5454 -5.0141 H 0 0 0 0 0 0 0.6316 5.2215 -5.3644 H 0 0 0 0 0 0 1.8756 4.1535 -4.7261 H 0 0 0 0 0 0 -2.0282 -0.9806 2.6740 H 0 0 0 0 0 0 -1.9642 0.3887 3.7670 H 0 0 0 0 0 0 -4.0067 1.2493 1.2567 H 0 0 0 0 0 0 -5.7104 2.0744 0.2280 H 0 0 0 0 0 0 -8.4315 0.5506 2.4531 H 0 0 0 0 0 0 -10.8567 0.9064 2.1036 H 0 0 0 0 0 0 -7.5647 3.0292 -0.9638 H 0 0 0 0 0 0 -8.6708 4.8839 -1.9149 H 0 0 0 0 0 0 -8.7277 3.4520 -2.9718 H 0 0 0 0 0 0 -9.9048 4.7458 -3.1612 H 0 0 0 0 0 0 -12.0327 2.9309 -0.5822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 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 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01474543 > 17.2719 > 8.00242e-05 > 1 $$$$ ZINC01474545 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 7.7788 1.3813 -0.1105 C 0 0 0 0 0 0 6.3155 1.1780 0.2238 C 0 0 0 0 0 0 5.7558 -0.1153 0.1931 C 0 0 0 0 0 0 4.3949 -0.3035 0.5034 C 0 0 0 0 0 0 3.5796 0.7974 0.8429 C 0 0 0 0 0 0 4.1472 2.0906 0.8784 C 0 0 0 0 0 0 5.5075 2.2808 0.5670 C 0 0 0 0 0 0 2.1647 0.5801 1.1477 C 0 0 0 0 0 0 1.7328 -0.4347 1.9096 N 0 0 0 0 0 0 0.3499 -0.3305 1.9711 N 0 0 0 0 0 0 0.0275 0.7337 1.2331 C 0 0 0 0 0 0 1.1210 1.3154 0.7166 N 0 0 0 0 0 0 1.1576 2.4354 -0.1431 C 0 0 0 0 0 0 1.5837 2.2864 -1.4790 C 0 0 0 0 0 0 1.6349 3.4038 -2.3346 C 0 0 0 0 0 0 1.2586 4.6862 -1.8629 C 0 0 0 0 0 0 0.8342 4.8227 -0.5262 C 0 0 0 0 0 0 0.7833 3.7088 0.3328 C 0 0 0 0 0 0 1.2778 5.8307 -2.6282 O 0 0 0 0 0 0 1.7181 5.7303 -3.9747 C 0 0 0 0 0 0 -1.6159 1.3085 0.9375 S 0 0 0 0 0 0 -2.5358 0.0718 1.9202 C 0 0 0 0 0 0 -4.0548 0.2448 1.9066 C 0 0 0 0 0 0 -4.7590 -0.5010 2.5841 O 0 0 0 0 0 0 -4.5576 1.2224 1.1375 N 0 0 0 0 0 0 -5.8780 1.4958 1.0219 N 0 0 0 0 0 0 -6.2205 2.4656 0.2511 C 0 0 0 0 0 0 -7.6277 2.8670 0.0374 C 0 0 0 0 0 0 -7.8621 3.9522 -0.8377 C 0 0 0 0 0 0 -9.1699 4.4025 -1.1000 C 0 0 0 0 0 0 -10.2665 3.7719 -0.4888 C 0 0 0 0 0 0 -10.0517 2.6895 0.3856 C 0 0 0 0 0 0 -8.7450 2.2328 0.6533 C 0 0 0 0 0 0 -8.6129 1.1772 1.5127 O 0 0 0 0 0 0 -11.5284 4.2175 -0.7511 O 0 0 0 0 0 0 7.9005 1.5528 -1.1802 H 0 0 0 0 0 0 8.1855 2.2402 0.4242 H 0 0 0 0 0 0 8.3667 0.5056 0.1664 H 0 0 0 0 0 0 6.3663 -0.9689 -0.0652 H 0 0 0 0 0 0 3.9720 -1.2982 0.4829 H 0 0 0 0 0 0 3.5432 2.9437 1.1496 H 0 0 0 0 0 0 5.9275 3.2761 0.5966 H 0 0 0 0 0 0 1.8783 1.3158 -1.8519 H 0 0 0 0 0 0 1.9686 3.2498 -3.3492 H 0 0 0 0 0 0 0.5462 5.7966 -0.1579 H 0 0 0 0 0 0 0.4570 3.8374 1.3549 H 0 0 0 0 0 0 2.7484 5.3765 -4.0322 H 0 0 0 0 0 0 1.0748 5.0687 -4.5565 H 0 0 0 0 0 0 1.6824 6.7157 -4.4392 H 0 0 0 0 0 0 -2.3060 -0.9274 1.5487 H 0 0 0 0 0 0 -2.1982 0.1124 2.9564 H 0 0 0 0 0 0 -3.9155 1.7980 0.6101 H 0 0 0 0 0 0 -5.4520 3.0310 -0.2790 H 0 0 0 0 0 0 -7.0366 4.4544 -1.3204 H 0 0 0 0 0 0 -9.3332 5.2334 -1.7714 H 0 0 0 0 0 0 -10.8852 2.1953 0.8625 H 0 0 0 0 0 0 -7.6999 0.9321 1.6392 H 0 0 0 0 0 0 -12.2036 3.7360 -0.2972 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01474545 > 27.6749 > 8.04543e-05 > 1 $$$$ ZINC01474561 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.5284 -9.5012 -0.0460 C 0 0 0 0 0 0 -3.8024 -8.2106 -0.3647 C 0 0 0 0 0 0 -2.3940 -8.1855 -0.4175 C 0 0 0 0 0 0 -1.7197 -6.9848 -0.7134 C 0 0 0 0 0 0 -2.4442 -5.7980 -0.9550 C 0 0 0 0 0 0 -3.8558 -5.8302 -0.9072 C 0 0 0 0 0 0 -4.5318 -7.0296 -0.6101 C 0 0 0 0 0 0 -1.7221 -4.5588 -1.2466 C 0 0 0 0 0 0 -0.6672 -4.5093 -2.0722 N 0 0 0 0 0 0 -0.2391 -3.1891 -2.0981 N 0 0 0 0 0 0 -1.0531 -2.5217 -1.2775 C 0 0 0 0 0 0 -1.9758 -3.3355 -0.7416 N 0 0 0 0 0 0 -2.9708 -2.9846 0.1973 C 0 0 0 0 0 0 -2.9157 -3.4978 1.5095 C 0 0 0 0 0 0 -3.9142 -3.1613 2.4438 C 0 0 0 0 0 0 -4.9816 -2.3046 2.0758 C 0 0 0 0 0 0 -5.0257 -1.7975 0.7619 C 0 0 0 0 0 0 -4.0308 -2.1329 -0.1756 C 0 0 0 0 0 0 -5.9982 -1.9239 2.9228 O 0 0 0 0 0 0 -5.9944 -2.4351 4.2479 C 0 0 0 0 0 0 -0.9383 -0.7988 -0.9074 S 0 0 0 0 0 0 0.4953 -0.3720 -1.9582 C 0 0 0 0 0 0 0.9159 1.0968 -1.9020 C 0 0 0 0 0 0 1.8353 1.4941 -2.6143 O 0 0 0 0 0 0 0.2477 1.8974 -1.0578 N 0 0 0 0 0 0 0.5027 3.2167 -0.8952 N 0 0 0 0 0 0 -0.2219 3.8623 -0.0525 C 0 0 0 0 0 0 -0.0547 5.3057 0.2256 C 0 0 0 0 0 0 -0.9284 5.8746 1.1779 C 0 0 0 0 0 0 -0.8453 7.2383 1.5077 C 0 0 0 0 0 0 0.1158 8.0549 0.8880 C 0 0 0 0 0 0 1.0062 7.5139 -0.0709 C 0 0 0 0 0 0 0.9178 6.1396 -0.3991 C 0 0 0 0 0 0 1.7945 5.6509 -1.3303 O 0 0 0 0 0 0 1.9725 8.2592 -0.7163 O 0 0 0 0 0 0 2.0859 9.6398 -0.4098 C 0 0 0 0 0 0 -4.6684 -9.5985 1.0308 H 0 0 0 0 0 0 -5.5081 -9.5261 -0.5240 H 0 0 0 0 0 0 -3.9619 -10.3637 -0.3985 H 0 0 0 0 0 0 -1.8243 -9.0854 -0.2347 H 0 0 0 0 0 0 -0.6396 -6.9723 -0.7574 H 0 0 0 0 0 0 -4.4283 -4.9358 -1.1032 H 0 0 0 0 0 0 -5.6119 -7.0387 -0.5752 H 0 0 0 0 0 0 -2.1106 -4.1560 1.8037 H 0 0 0 0 0 0 -3.8384 -3.5759 3.4373 H 0 0 0 0 0 0 -5.8360 -1.1443 0.4722 H 0 0 0 0 0 0 -4.0862 -1.7343 -1.1785 H 0 0 0 0 0 0 -6.8621 -2.0508 4.7841 H 0 0 0 0 0 0 -6.0585 -3.5241 4.2556 H 0 0 0 0 0 0 -5.1041 -2.1207 4.7941 H 0 0 0 0 0 0 0.2679 -0.6208 -2.9954 H 0 0 0 0 0 0 1.3514 -0.9804 -1.6647 H 0 0 0 0 0 0 -0.4987 1.4972 -0.5063 H 0 0 0 0 0 0 -1.0056 3.3362 0.4954 H 0 0 0 0 0 0 -1.6755 5.2665 1.6674 H 0 0 0 0 0 0 -1.5202 7.6608 2.2382 H 0 0 0 0 0 0 0.1506 9.0968 1.1658 H 0 0 0 0 0 0 1.6649 4.7222 -1.4908 H 0 0 0 0 0 0 1.1699 10.1792 -0.6540 H 0 0 0 0 0 0 2.3315 9.7962 0.6413 H 0 0 0 0 0 0 2.8908 10.0729 -1.0035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 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 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01474561 > 32.2431 > 7.31273e-05 > 1 $$$$ ZINC01474596 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.2543 1.0725 -6.7204 C 0 0 0 0 0 0 1.1296 1.7895 -6.2328 O 0 0 0 0 0 0 -0.0756 1.1283 -6.1487 C 0 0 0 0 0 0 -1.1816 1.8752 -5.6984 C 0 0 0 0 0 0 -2.4536 1.2828 -5.5798 C 0 0 0 0 0 0 -2.6392 -0.0781 -5.9057 C 0 0 0 0 0 0 -1.5362 -0.8289 -6.3635 C 0 0 0 0 0 0 -0.2642 -0.2352 -6.4844 C 0 0 0 0 0 0 -3.9478 -0.7215 -5.7753 C 0 0 0 0 0 0 -4.4284 -1.5840 -6.6827 N 0 0 0 0 0 0 -5.6727 -1.9993 -6.2254 N 0 0 0 0 0 0 -5.8617 -1.3718 -5.0636 C 0 0 0 0 0 0 -4.8237 -0.5781 -4.7618 N 0 0 0 0 0 0 -4.6673 0.1840 -3.5831 C 0 0 0 0 0 0 -3.6848 -0.1733 -2.6370 C 0 0 0 0 0 0 -3.5431 0.5699 -1.4496 C 0 0 0 0 0 0 -4.3840 1.6809 -1.1959 C 0 0 0 0 0 0 -5.3593 2.0329 -2.1495 C 0 0 0 0 0 0 -5.5016 1.2945 -3.3392 C 0 0 0 0 0 0 -4.3332 2.4327 -0.0445 O 0 0 0 0 0 0 -3.1430 2.3688 0.7326 C 0 0 0 0 0 0 -7.2677 -1.5568 -4.0182 S 0 0 0 0 0 0 -7.8911 -3.1574 -4.6367 C 0 0 0 0 0 0 -8.8975 -3.8175 -3.6953 C 0 0 0 0 0 0 -9.7581 -4.5719 -4.1431 O 0 0 0 0 0 0 -8.7633 -3.5297 -2.3923 N 0 0 0 0 0 0 -9.5684 -3.9779 -1.3970 N 0 0 0 0 0 0 -9.3738 -3.5645 -0.1903 C 0 0 0 0 0 0 -8.3949 -2.5416 0.2332 C 0 0 0 0 0 0 -7.5749 -2.8003 1.3520 C 0 0 0 0 0 0 -6.6247 -1.8500 1.7749 C 0 0 0 0 0 0 -6.4912 -0.6295 1.0879 C 0 0 0 0 0 0 -7.3194 -0.3521 -0.0164 C 0 0 0 0 0 0 -8.2721 -1.3010 -0.4363 C 0 0 0 0 0 0 -5.5606 0.2743 1.5038 O 0 0 0 0 0 0 2.0887 0.7140 -7.7373 H 0 0 0 0 0 0 3.1206 1.7336 -6.7417 H 0 0 0 0 0 0 2.4999 0.2287 -6.0743 H 0 0 0 0 0 0 -1.0501 2.9173 -5.4457 H 0 0 0 0 0 0 -3.2853 1.8832 -5.2430 H 0 0 0 0 0 0 -1.6684 -1.8693 -6.6257 H 0 0 0 0 0 0 0.5498 -0.8487 -6.8387 H 0 0 0 0 0 0 -3.0417 -1.0240 -2.8126 H 0 0 0 0 0 0 -2.7932 0.2568 -0.7389 H 0 0 0 0 0 0 -6.0069 2.8779 -1.9642 H 0 0 0 0 0 0 -6.2599 1.5767 -4.0559 H 0 0 0 0 0 0 -2.2571 2.5601 0.1249 H 0 0 0 0 0 0 -3.1799 3.1313 1.5106 H 0 0 0 0 0 0 -3.0356 1.4027 1.2272 H 0 0 0 0 0 0 -8.3467 -3.0142 -5.6172 H 0 0 0 0 0 0 -7.0594 -3.8503 -4.7675 H 0 0 0 0 0 0 -8.0329 -2.8888 -2.1162 H 0 0 0 0 0 0 -9.9751 -4.0200 0.5974 H 0 0 0 0 0 0 -7.6609 -3.7358 1.8862 H 0 0 0 0 0 0 -5.9943 -2.0591 2.6272 H 0 0 0 0 0 0 -7.2385 0.5867 -0.5439 H 0 0 0 0 0 0 -8.9148 -1.0670 -1.2736 H 0 0 0 0 0 0 -5.4672 1.0327 0.9391 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 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 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 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01474596 > 20.8301 > 0.000115869 > 1 $$$$ ZINC01474597 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 8.2688 2.4792 0.0364 C 0 0 0 0 0 0 7.6543 1.2024 -0.0568 O 0 0 0 0 0 0 6.3177 1.0993 0.2585 C 0 0 0 0 0 0 5.7433 -0.1850 0.1874 C 0 0 0 0 0 0 4.3824 -0.3849 0.4897 C 0 0 0 0 0 0 3.5685 0.7034 0.8659 C 0 0 0 0 0 0 4.1401 1.9917 0.9475 C 0 0 0 0 0 0 5.5015 2.1913 0.6448 C 0 0 0 0 0 0 2.1524 0.4797 1.1604 C 0 0 0 0 0 0 1.7169 -0.5530 1.8948 N 0 0 0 0 0 0 0.3339 -0.4473 1.9548 N 0 0 0 0 0 0 0.0155 0.6361 1.2431 C 0 0 0 0 0 0 1.1120 1.2280 0.7447 N 0 0 0 0 0 0 1.1552 2.3696 -0.0855 C 0 0 0 0 0 0 1.5841 2.2533 -1.4238 C 0 0 0 0 0 0 1.6448 3.3926 -2.2493 C 0 0 0 0 0 0 1.2755 4.6645 -1.7447 C 0 0 0 0 0 0 0.8478 4.7681 -0.4061 C 0 0 0 0 0 0 0.7871 3.6322 0.4228 C 0 0 0 0 0 0 1.3049 5.8288 -2.4790 O 0 0 0 0 0 0 1.7349 5.7592 -3.8309 C 0 0 0 0 0 0 -1.6250 1.2230 0.9574 S 0 0 0 0 0 0 -2.5492 -0.0141 1.9357 C 0 0 0 0 0 0 -4.0667 0.1729 1.9392 C 0 0 0 0 0 0 -4.7649 -0.5585 2.6385 O 0 0 0 0 0 0 -4.5670 1.1444 1.1603 N 0 0 0 0 0 0 -5.8845 1.4377 1.0489 N 0 0 0 0 0 0 -6.2080 2.4027 0.2644 C 0 0 0 0 0 0 -7.6071 2.8120 0.0633 C 0 0 0 0 0 0 -8.6738 2.1606 0.7262 C 0 0 0 0 0 0 -10.0046 2.5720 0.5161 C 0 0 0 0 0 0 -10.2800 3.6398 -0.3598 C 0 0 0 0 0 0 -9.2255 4.2933 -1.0231 C 0 0 0 0 0 0 -7.8948 3.8815 -0.8128 C 0 0 0 0 0 0 -11.5621 4.0484 -0.5726 O 0 0 0 0 0 0 7.8126 3.1923 -0.6515 H 0 0 0 0 0 0 8.2186 2.8728 1.0525 H 0 0 0 0 0 0 9.3218 2.3917 -0.2309 H 0 0 0 0 0 0 6.3568 -1.0265 -0.1002 H 0 0 0 0 0 0 3.9603 -1.3784 0.4334 H 0 0 0 0 0 0 3.5372 2.8357 1.2478 H 0 0 0 0 0 0 5.8960 3.1930 0.7186 H 0 0 0 0 0 0 1.8728 1.2910 -1.8221 H 0 0 0 0 0 0 1.9800 3.2635 -3.2669 H 0 0 0 0 0 0 0.5641 5.7336 -0.0130 H 0 0 0 0 0 0 0.4576 3.7356 1.4468 H 0 0 0 0 0 0 1.0828 5.1169 -4.4243 H 0 0 0 0 0 0 1.7028 6.7562 -4.2702 H 0 0 0 0 0 0 2.7622 5.3998 -3.9047 H 0 0 0 0 0 0 -2.3328 -1.0118 1.5524 H 0 0 0 0 0 0 -2.2016 0.0129 2.9690 H 0 0 0 0 0 0 -3.9236 1.7046 0.6194 H 0 0 0 0 0 0 -5.4361 2.9498 -0.2797 H 0 0 0 0 0 0 -8.4768 1.3393 1.4014 H 0 0 0 0 0 0 -10.8022 2.0594 1.0333 H 0 0 0 0 0 0 -9.4387 5.1123 -1.6947 H 0 0 0 0 0 0 -7.0983 4.3953 -1.3308 H 0 0 0 0 0 0 -12.2051 3.5548 -0.0874 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 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 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 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01474597 > 20.9907 > 8.41122e-05 > 1 $$$$ ZINC01474598 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 7.1414 0.3780 -1.6941 C 0 0 0 0 0 0 6.6617 0.8514 -2.9440 O 0 0 0 0 0 0 5.3030 0.8337 -3.1681 C 0 0 0 0 0 0 4.8582 1.2889 -4.4248 C 0 0 0 0 0 0 3.4859 1.3094 -4.7408 C 0 0 0 0 0 0 2.5307 0.8761 -3.7984 C 0 0 0 0 0 0 2.9707 0.4102 -2.5403 C 0 0 0 0 0 0 4.3435 0.3905 -2.2243 C 0 0 0 0 0 0 1.1076 0.9197 -4.1381 C 0 0 0 0 0 0 0.6324 0.5335 -5.3307 N 0 0 0 0 0 0 -0.7432 0.7202 -5.2946 N 0 0 0 0 0 0 -1.0142 1.2175 -4.0863 C 0 0 0 0 0 0 0.1011 1.3493 -3.3522 N 0 0 0 0 0 0 0.1966 1.8821 -2.0469 C 0 0 0 0 0 0 0.8747 3.0996 -1.8315 C 0 0 0 0 0 0 0.9805 3.6313 -0.5318 C 0 0 0 0 0 0 0.4068 2.9505 0.5708 C 0 0 0 0 0 0 -0.2673 1.7343 0.3440 C 0 0 0 0 0 0 -0.3744 1.1986 -0.9532 C 0 0 0 0 0 0 0.4612 3.3983 1.8716 O 0 0 0 0 0 0 1.1115 4.6338 2.1303 C 0 0 0 0 0 0 -2.6163 1.6635 -3.5008 S 0 0 0 0 0 0 -3.6120 1.2539 -4.9777 C 0 0 0 0 0 0 -5.1186 1.3435 -4.7375 C 0 0 0 0 0 0 -5.8830 1.5619 -5.6747 O 0 0 0 0 0 0 -5.5236 1.1576 -3.4734 N 0 0 0 0 0 0 -6.8050 1.2190 -3.0306 N 0 0 0 0 0 0 -7.0398 1.0663 -1.7715 C 0 0 0 0 0 0 -6.0144 0.9103 -0.7206 C 0 0 0 0 0 0 -4.9466 1.8281 -0.5934 C 0 0 0 0 0 0 -3.9622 1.6384 0.3931 C 0 0 0 0 0 0 -4.0499 0.5372 1.2620 C 0 0 0 0 0 0 -5.1191 -0.3750 1.1725 C 0 0 0 0 0 0 -6.1066 -0.1769 0.1754 C 0 0 0 0 0 0 -5.1165 -1.4163 2.0777 O 0 0 0 0 0 0 -6.1799 -2.3561 2.0173 C 0 0 0 0 0 0 -3.0973 0.3319 2.2105 O 0 0 0 0 0 0 6.8770 -0.6684 -1.5360 H 0 0 0 0 0 0 8.2289 0.4490 -1.6762 H 0 0 0 0 0 0 6.7585 0.9775 -0.8672 H 0 0 0 0 0 0 5.5804 1.6242 -5.1549 H 0 0 0 0 0 0 3.1639 1.6591 -5.7116 H 0 0 0 0 0 0 2.2564 0.0608 -1.8096 H 0 0 0 0 0 0 4.6344 0.0287 -1.2502 H 0 0 0 0 0 0 1.3187 3.6306 -2.6614 H 0 0 0 0 0 0 1.5079 4.5645 -0.4077 H 0 0 0 0 0 0 -0.7133 1.2101 1.1779 H 0 0 0 0 0 0 -0.9001 0.2661 -1.0999 H 0 0 0 0 0 0 1.0584 4.8513 3.1970 H 0 0 0 0 0 0 2.1660 4.5947 1.8543 H 0 0 0 0 0 0 0.6286 5.4570 1.6020 H 0 0 0 0 0 0 -3.3367 1.9205 -5.7956 H 0 0 0 0 0 0 -3.3892 0.2371 -5.3019 H 0 0 0 0 0 0 -4.8166 0.9996 -2.7689 H 0 0 0 0 0 0 -8.0822 1.0317 -1.4527 H 0 0 0 0 0 0 -4.8753 2.6811 -1.2545 H 0 0 0 0 0 0 -3.1418 2.3360 0.4833 H 0 0 0 0 0 0 -6.9344 -0.8612 0.0683 H 0 0 0 0 0 0 -7.1450 -1.8788 2.1929 H 0 0 0 0 0 0 -6.2013 -2.8733 1.0570 H 0 0 0 0 0 0 -6.0398 -3.1091 2.7929 H 0 0 0 0 0 0 -3.3381 -0.4289 2.7228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 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 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC01474598 > 20.814 > 0.000120225 > 1 $$$$ ZINC01474599 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 7.9654 2.9322 -0.4783 C 0 0 0 0 0 0 7.4898 1.6207 -0.2133 O 0 0 0 0 0 0 6.1909 1.4751 0.2209 C 0 0 0 0 0 0 5.7581 0.1659 0.5086 C 0 0 0 0 0 0 4.4451 -0.0785 0.9556 C 0 0 0 0 0 0 3.5376 0.9883 1.1186 C 0 0 0 0 0 0 3.9677 2.3038 0.8401 C 0 0 0 0 0 0 5.2813 2.5478 0.3929 C 0 0 0 0 0 0 2.1720 0.7140 1.5681 C 0 0 0 0 0 0 1.8916 -0.1375 2.5640 N 0 0 0 0 0 0 0.5104 -0.1500 2.7038 N 0 0 0 0 0 0 0.0382 0.6854 1.7762 C 0 0 0 0 0 0 1.0354 1.2333 1.0645 N 0 0 0 0 0 0 0.9095 2.1287 -0.0202 C 0 0 0 0 0 0 1.2801 1.7214 -1.3184 C 0 0 0 0 0 0 1.1717 2.6173 -2.3995 C 0 0 0 0 0 0 0.6891 3.9341 -2.1943 C 0 0 0 0 0 0 0.3210 4.3293 -0.8928 C 0 0 0 0 0 0 0.4295 3.4376 0.1908 C 0 0 0 0 0 0 0.5511 4.8738 -3.1911 O 0 0 0 0 0 0 0.9306 4.5125 -4.5113 C 0 0 0 0 0 0 -1.6697 1.0257 1.4843 S 0 0 0 0 0 0 -2.3999 -0.0078 2.8037 C 0 0 0 0 0 0 -3.9265 0.0326 2.8804 C 0 0 0 0 0 0 -4.5030 -0.5678 3.7849 O 0 0 0 0 0 0 -4.5697 0.7343 1.9345 N 0 0 0 0 0 0 -5.9153 0.8694 1.8589 N 0 0 0 0 0 0 -6.3820 1.5806 0.8960 C 0 0 0 0 0 0 -7.8258 1.7993 0.7113 C 0 0 0 0 0 0 -8.7776 1.2320 1.5899 C 0 0 0 0 0 0 -10.1519 1.4578 1.3893 C 0 0 0 0 0 0 -10.5792 2.2509 0.3107 C 0 0 0 0 0 0 -9.6514 2.8270 -0.5779 C 0 0 0 0 0 0 -8.2690 2.5949 -0.3694 C 0 0 0 0 0 0 -10.1733 3.5885 -1.6039 O 0 0 0 0 0 0 -9.2679 4.1870 -2.5197 C 0 0 0 0 0 0 -11.9044 2.4775 0.1049 O 0 0 0 0 0 0 7.9251 3.5588 0.4138 H 0 0 0 0 0 0 9.0065 2.8795 -0.7966 H 0 0 0 0 0 0 7.3992 3.4070 -1.2806 H 0 0 0 0 0 0 6.4443 -0.6597 0.3870 H 0 0 0 0 0 0 4.1323 -1.0896 1.1755 H 0 0 0 0 0 0 3.2923 3.1359 0.9727 H 0 0 0 0 0 0 5.5668 3.5685 0.1903 H 0 0 0 0 0 0 1.6535 0.7219 -1.4903 H 0 0 0 0 0 0 1.4671 2.2691 -3.3773 H 0 0 0 0 0 0 -0.0477 5.3312 -0.7269 H 0 0 0 0 0 0 0.1434 3.7631 1.1808 H 0 0 0 0 0 0 0.3304 3.6822 -4.8857 H 0 0 0 0 0 0 0.7698 5.3608 -5.1765 H 0 0 0 0 0 0 1.9876 4.2484 -4.5644 H 0 0 0 0 0 0 -2.0962 -1.0451 2.6591 H 0 0 0 0 0 0 -2.0035 0.3089 3.7690 H 0 0 0 0 0 0 -4.0192 1.2020 1.2285 H 0 0 0 0 0 0 -5.7020 2.0467 0.1808 H 0 0 0 0 0 0 -8.4611 0.6200 2.4234 H 0 0 0 0 0 0 -10.8771 1.0233 2.0619 H 0 0 0 0 0 0 -7.5323 3.0216 -1.0319 H 0 0 0 0 0 0 -9.8293 4.7513 -3.2643 H 0 0 0 0 0 0 -8.5949 4.8835 -2.0177 H 0 0 0 0 0 0 -8.6817 3.4352 -3.0499 H 0 0 0 0 0 0 -12.0024 3.0279 -0.6603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 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 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC01474599 > 18.7679 > 9.00792e-05 > 1 $$$$ ZINC01474601 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 8.2879 2.5540 0.0878 C 0 0 0 0 0 0 7.6768 1.2731 0.0425 O 0 0 0 0 0 0 6.3363 1.1807 0.3447 C 0 0 0 0 0 0 5.7656 -0.1069 0.3240 C 0 0 0 0 0 0 4.4013 -0.2966 0.6172 C 0 0 0 0 0 0 3.5803 0.8054 0.9334 C 0 0 0 0 0 0 4.1481 2.0976 0.9643 C 0 0 0 0 0 0 5.5130 2.2869 0.6707 C 0 0 0 0 0 0 2.1609 0.5916 1.2192 C 0 0 0 0 0 0 1.7178 -0.4078 1.9941 N 0 0 0 0 0 0 0.3339 -0.3033 2.0310 N 0 0 0 0 0 0 0.0228 0.7456 1.2665 C 0 0 0 0 0 0 1.1245 1.3172 0.7561 N 0 0 0 0 0 0 1.1762 2.4199 -0.1247 C 0 0 0 0 0 0 1.6233 2.2438 -1.4505 C 0 0 0 0 0 0 1.6922 3.3444 -2.3264 C 0 0 0 0 0 0 1.3129 4.6368 -1.8855 C 0 0 0 0 0 0 0.8670 4.8002 -0.5588 C 0 0 0 0 0 0 0.7982 3.7032 0.3204 C 0 0 0 0 0 0 1.3489 5.7664 -2.6720 O 0 0 0 0 0 0 1.8043 5.6377 -4.0111 C 0 0 0 0 0 0 -1.6154 1.3139 0.9328 S 0 0 0 0 0 0 -2.5490 0.1202 1.9548 C 0 0 0 0 0 0 -4.0666 0.3040 1.9286 C 0 0 0 0 0 0 -4.7768 -0.3944 2.6488 O 0 0 0 0 0 0 -4.5606 1.2371 1.1007 N 0 0 0 0 0 0 -5.8785 1.5142 0.9663 N 0 0 0 0 0 0 -6.2108 2.4396 0.1384 C 0 0 0 0 0 0 -7.6132 2.8417 -0.1036 C 0 0 0 0 0 0 -7.8344 3.8750 -1.0431 C 0 0 0 0 0 0 -9.1371 4.3223 -1.3363 C 0 0 0 0 0 0 -10.2409 3.7386 -0.6901 C 0 0 0 0 0 0 -10.0386 2.7097 0.2472 C 0 0 0 0 0 0 -8.7385 2.2569 0.5458 C 0 0 0 0 0 0 -8.6205 1.2543 1.4667 O 0 0 0 0 0 0 9.3447 2.4572 -0.1609 H 0 0 0 0 0 0 7.8400 3.2352 -0.6369 H 0 0 0 0 0 0 8.2231 2.9918 1.0849 H 0 0 0 0 0 0 6.3845 -0.9590 0.0827 H 0 0 0 0 0 0 3.9820 -1.2928 0.6004 H 0 0 0 0 0 0 3.5396 2.9527 1.2184 H 0 0 0 0 0 0 5.9045 3.2919 0.7044 H 0 0 0 0 0 0 1.9199 1.2652 -1.8004 H 0 0 0 0 0 0 2.0413 3.1699 -3.3325 H 0 0 0 0 0 0 0.5759 5.7819 -0.2141 H 0 0 0 0 0 0 0.4552 3.8524 1.3343 H 0 0 0 0 0 0 1.7779 6.6138 -4.4954 H 0 0 0 0 0 0 2.8338 5.2789 -4.0497 H 0 0 0 0 0 0 1.1652 4.9671 -4.5871 H 0 0 0 0 0 0 -2.3253 -0.8935 1.6208 H 0 0 0 0 0 0 -2.2155 0.1956 2.9904 H 0 0 0 0 0 0 -3.9134 1.7759 0.5419 H 0 0 0 0 0 0 -5.4359 2.9652 -0.4222 H 0 0 0 0 0 0 -7.0009 4.3377 -1.5515 H 0 0 0 0 0 0 -9.2900 5.1131 -2.0569 H 0 0 0 0 0 0 -11.2430 4.0773 -0.9106 H 0 0 0 0 0 0 -10.8868 2.2610 0.7440 H 0 0 0 0 0 0 -7.7104 1.0092 1.6089 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 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 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 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 M END > ZINC01474601 > 29.6087 > 7.82923e-05 > 1 $$$$ ZINC01474610 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -14.7470 6.7813 -1.2504 C 0 0 0 0 0 0 -14.3661 6.1523 -0.0357 O 0 0 0 0 0 0 -13.2463 5.3503 -0.0419 C 0 0 0 0 0 0 -12.8992 4.7305 1.1746 C 0 0 0 0 0 0 -11.7687 3.8953 1.2622 C 0 0 0 0 0 0 -10.9614 3.6678 0.1291 C 0 0 0 0 0 0 -11.3073 4.2801 -1.0948 C 0 0 0 0 0 0 -12.4382 5.1159 -1.1821 C 0 0 0 0 0 0 -9.7821 2.8097 0.2430 C 0 0 0 0 0 0 -9.7961 1.6323 0.8848 N 0 0 0 0 0 0 -8.5066 1.1197 0.8109 N 0 0 0 0 0 0 -7.7951 2.0239 0.1375 C 0 0 0 0 0 0 -8.5521 3.0626 -0.2427 N 0 0 0 0 0 0 -8.1228 4.2128 -0.9367 C 0 0 0 0 0 0 -8.0370 5.4495 -0.2669 C 0 0 0 0 0 0 -7.6040 6.5979 -0.9559 C 0 0 0 0 0 0 -7.2522 6.5221 -2.3265 C 0 0 0 0 0 0 -7.3561 5.2828 -2.9893 C 0 0 0 0 0 0 -7.7840 4.1310 -2.3025 C 0 0 0 0 0 0 -6.7978 7.5880 -3.0694 O 0 0 0 0 0 0 -6.5621 8.8173 -2.3984 C 0 0 0 0 0 0 -6.0684 1.8807 -0.1828 S 0 0 0 0 0 0 -5.5237 2.2327 1.5135 C 0 0 0 0 0 0 -5.7344 3.6988 1.8777 C 0 0 0 0 0 0 -6.6322 4.0216 2.6524 O 0 0 0 0 0 0 -4.9311 4.5777 1.2623 N 0 0 0 0 0 0 -4.9898 5.9227 1.4318 N 0 0 0 0 0 0 -4.3077 6.7018 0.6625 C 0 0 0 0 0 0 -3.5371 6.3091 -0.5345 C 0 0 0 0 0 0 -4.0294 5.3766 -1.4779 C 0 0 0 0 0 0 -3.2721 5.0456 -2.6178 C 0 0 0 0 0 0 -2.0181 5.6487 -2.8307 C 0 0 0 0 0 0 -1.5273 6.5892 -1.9041 C 0 0 0 0 0 0 -2.2863 6.9197 -0.7654 C 0 0 0 0 0 0 -0.3187 7.1881 -2.1002 O 0 0 0 0 0 0 -13.9703 7.4578 -1.6095 H 0 0 0 0 0 0 -14.9752 6.0476 -2.0247 H 0 0 0 0 0 0 -15.6468 7.3728 -1.0820 H 0 0 0 0 0 0 -13.5086 4.8984 2.0506 H 0 0 0 0 0 0 -11.5163 3.4276 2.2037 H 0 0 0 0 0 0 -10.7078 4.1078 -1.9760 H 0 0 0 0 0 0 -12.6646 5.5646 -2.1369 H 0 0 0 0 0 0 -8.2853 5.5185 0.7840 H 0 0 0 0 0 0 -7.5417 7.5222 -0.4023 H 0 0 0 0 0 0 -7.0929 5.2167 -4.0349 H 0 0 0 0 0 0 -7.8488 3.1877 -2.8259 H 0 0 0 0 0 0 -6.1586 9.5417 -3.1057 H 0 0 0 0 0 0 -7.4851 9.2328 -1.9920 H 0 0 0 0 0 0 -5.8331 8.6998 -1.5953 H 0 0 0 0 0 0 -4.4680 1.9824 1.6139 H 0 0 0 0 0 0 -6.0680 1.5981 2.2146 H 0 0 0 0 0 0 -4.2521 4.2482 0.5914 H 0 0 0 0 0 0 -4.2919 7.7614 0.9202 H 0 0 0 0 0 0 -5.0024 4.9248 -1.3464 H 0 0 0 0 0 0 -3.6596 4.3356 -3.3342 H 0 0 0 0 0 0 -1.4477 5.3884 -3.7105 H 0 0 0 0 0 0 -1.8964 7.6443 -0.0644 H 0 0 0 0 0 0 0.1243 6.9172 -2.8899 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 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 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 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01474610 > 21.2862 > 0.000126946 > 1 $$$$ ZINC01474611 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 8.2293 2.6624 0.0169 C 0 0 0 0 0 0 7.6547 1.3662 -0.0617 O 0 0 0 0 0 0 6.3227 1.2248 0.2581 C 0 0 0 0 0 0 5.7881 -0.0773 0.2004 C 0 0 0 0 0 0 4.4348 -0.3162 0.5081 C 0 0 0 0 0 0 3.5885 0.7498 0.8764 C 0 0 0 0 0 0 4.1202 2.0558 0.9445 C 0 0 0 0 0 0 5.4741 2.2946 0.6364 C 0 0 0 0 0 0 2.1807 0.4852 1.1767 C 0 0 0 0 0 0 1.7791 -0.5540 1.9214 N 0 0 0 0 0 0 0.3936 -0.4904 1.9842 N 0 0 0 0 0 0 0.0402 0.5765 1.2640 C 0 0 0 0 0 0 1.1166 1.1974 0.7574 N 0 0 0 0 0 0 1.1226 2.3325 -0.0828 C 0 0 0 0 0 0 1.5506 2.2176 -1.4214 C 0 0 0 0 0 0 1.5743 3.3510 -2.2569 C 0 0 0 0 0 0 1.1684 4.6155 -1.7619 C 0 0 0 0 0 0 0.7420 4.7178 -0.4228 C 0 0 0 0 0 0 0.7181 3.5877 0.4160 C 0 0 0 0 0 0 1.1606 5.7739 -2.5062 O 0 0 0 0 0 0 1.5798 5.7039 -3.8614 C 0 0 0 0 0 0 -1.6183 1.1100 0.9775 S 0 0 0 0 0 0 -2.5014 -0.1435 1.9725 C 0 0 0 0 0 0 -4.0239 -0.0024 1.9795 C 0 0 0 0 0 0 -4.6968 -0.7433 2.6934 O 0 0 0 0 0 0 -4.5563 0.9407 1.1870 N 0 0 0 0 0 0 -5.8823 1.1924 1.0757 N 0 0 0 0 0 0 -6.2362 2.1345 0.2765 C 0 0 0 0 0 0 -7.6464 2.4995 0.0727 C 0 0 0 0 0 0 -8.6932 1.8299 0.7489 C 0 0 0 0 0 0 -10.0343 2.2030 0.5322 C 0 0 0 0 0 0 -10.3419 3.2470 -0.3608 C 0 0 0 0 0 0 -9.3046 3.9180 -1.0374 C 0 0 0 0 0 0 -7.9644 3.5452 -0.8209 C 0 0 0 0 0 0 -9.5869 4.9311 -1.9053 O 0 0 0 0 0 0 9.2838 2.6052 -0.2527 H 0 0 0 0 0 0 7.7492 3.3541 -0.6766 H 0 0 0 0 0 0 8.1696 3.0644 1.0292 H 0 0 0 0 0 0 6.4266 -0.9021 -0.0810 H 0 0 0 0 0 0 4.0434 -1.3228 0.4621 H 0 0 0 0 0 0 3.4922 2.8836 1.2386 H 0 0 0 0 0 0 5.8375 3.3087 0.6998 H 0 0 0 0 0 0 1.8669 1.2610 -1.8124 H 0 0 0 0 0 0 1.9101 3.2233 -3.2745 H 0 0 0 0 0 0 0.4302 5.6776 -0.0371 H 0 0 0 0 0 0 0.3885 3.6900 1.4401 H 0 0 0 0 0 0 0.9418 5.0365 -4.4423 H 0 0 0 0 0 0 1.5137 6.6951 -4.3099 H 0 0 0 0 0 0 2.6167 5.3747 -3.9416 H 0 0 0 0 0 0 -2.2564 -1.1384 1.5993 H 0 0 0 0 0 0 -2.1515 -0.0947 3.0042 H 0 0 0 0 0 0 -3.9323 1.5117 0.6346 H 0 0 0 0 0 0 -5.4822 2.6949 -0.2790 H 0 0 0 0 0 0 -8.4726 1.0258 1.4380 H 0 0 0 0 0 0 -10.8265 1.6854 1.0535 H 0 0 0 0 0 0 -11.3746 3.5223 -0.5170 H 0 0 0 0 0 0 -7.1814 4.0706 -1.3483 H 0 0 0 0 0 0 -10.5098 5.1154 -1.9901 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 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 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 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01474611 > 22.7946 > 7.50456e-05 > 1 $$$$ ZINC01474613 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -5.8226 -9.5020 -0.0249 C 0 0 0 0 0 0 -4.4113 -9.4233 -0.1610 O 0 0 0 0 0 0 -3.8546 -8.2018 -0.4689 C 0 0 0 0 0 0 -2.4559 -8.1616 -0.6311 C 0 0 0 0 0 0 -1.7999 -6.9554 -0.9440 C 0 0 0 0 0 0 -2.5359 -5.7624 -1.0962 C 0 0 0 0 0 0 -3.9390 -5.7975 -0.9434 C 0 0 0 0 0 0 -4.5949 -7.0045 -0.6302 C 0 0 0 0 0 0 -1.8358 -4.5148 -1.4050 C 0 0 0 0 0 0 -0.8543 -4.4377 -2.3140 N 0 0 0 0 0 0 -0.4263 -3.1171 -2.3308 N 0 0 0 0 0 0 -1.1664 -2.4779 -1.4225 C 0 0 0 0 0 0 -2.0429 -3.3099 -0.8389 N 0 0 0 0 0 0 -2.9554 -2.9925 0.1911 C 0 0 0 0 0 0 -2.7909 -3.5494 1.4761 C 0 0 0 0 0 0 -3.7087 -3.2484 2.5009 C 0 0 0 0 0 0 -4.8039 -2.3840 2.2518 C 0 0 0 0 0 0 -4.9574 -1.8329 0.9641 C 0 0 0 0 0 0 -4.0433 -2.1325 -0.0635 C 0 0 0 0 0 0 -5.7474 -2.0365 3.1925 O 0 0 0 0 0 0 -5.6286 -2.5856 4.4970 C 0 0 0 0 0 0 -1.0168 -0.7687 -1.0049 S 0 0 0 0 0 0 0.2913 -0.2951 -2.1907 C 0 0 0 0 0 0 0.7030 1.1763 -2.1361 C 0 0 0 0 0 0 1.5116 1.6124 -2.9523 O 0 0 0 0 0 0 0.1514 1.9355 -1.1771 N 0 0 0 0 0 0 0.4156 3.2512 -1.0004 N 0 0 0 0 0 0 -0.1916 3.8556 -0.0422 C 0 0 0 0 0 0 0.0004 5.2900 0.2652 C 0 0 0 0 0 0 -0.7369 5.8113 1.3507 C 0 0 0 0 0 0 -0.6203 7.1631 1.7179 C 0 0 0 0 0 0 0.2380 8.0151 1.0024 C 0 0 0 0 0 0 0.9907 7.5221 -0.0909 C 0 0 0 0 0 0 0.8691 6.1597 -0.4562 C 0 0 0 0 0 0 1.6116 5.7179 -1.5183 O 0 0 0 0 0 0 1.8510 8.3039 -0.8353 O 0 0 0 0 0 0 1.9950 9.6735 -0.4942 C 0 0 0 0 0 0 -6.1801 -8.8729 0.7913 H 0 0 0 0 0 0 -6.3287 -9.2192 -0.9490 H 0 0 0 0 0 0 -6.1050 -10.5296 0.2036 H 0 0 0 0 0 0 -1.8811 -9.0692 -0.5165 H 0 0 0 0 0 0 -0.7262 -6.9450 -1.0688 H 0 0 0 0 0 0 -4.5222 -4.8977 -1.0704 H 0 0 0 0 0 0 -5.6683 -6.9850 -0.5208 H 0 0 0 0 0 0 -1.9631 -4.2135 1.6806 H 0 0 0 0 0 0 -3.5501 -3.6957 3.4702 H 0 0 0 0 0 0 -5.7893 -1.1731 0.7651 H 0 0 0 0 0 0 -4.1820 -1.7001 -1.0441 H 0 0 0 0 0 0 -5.6891 -3.6746 4.4785 H 0 0 0 0 0 0 -4.6955 -2.2826 4.9738 H 0 0 0 0 0 0 -6.4480 -2.2211 5.1165 H 0 0 0 0 0 0 -0.0451 -0.5162 -3.2042 H 0 0 0 0 0 0 1.1794 -0.9017 -2.0100 H 0 0 0 0 0 0 -0.5097 1.5056 -0.5451 H 0 0 0 0 0 0 -0.8880 3.2994 0.5876 H 0 0 0 0 0 0 -1.4033 5.1754 1.9157 H 0 0 0 0 0 0 -1.1904 7.5490 2.5507 H 0 0 0 0 0 0 0.3022 9.0465 1.3124 H 0 0 0 0 0 0 1.4698 4.7938 -1.6941 H 0 0 0 0 0 0 1.0496 10.2094 -0.5876 H 0 0 0 0 0 0 2.3835 9.7938 0.5179 H 0 0 0 0 0 0 2.7058 10.1392 -1.1767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 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 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC01474613 > 33.7376 > 7.91476e-05 > 1 $$$$ ZINC01474725 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 11.3990 6.0112 3.5500 C 0 0 0 0 0 0 10.3803 5.4410 2.5848 C 0 0 0 0 0 0 9.0686 5.1655 3.0215 C 0 0 0 0 0 0 8.1243 4.6306 2.1253 C 0 0 0 0 0 0 8.4840 4.3660 0.7875 C 0 0 0 0 0 0 9.7973 4.6447 0.3508 C 0 0 0 0 0 0 10.7423 5.1783 1.2478 C 0 0 0 0 0 0 7.5441 3.8131 -0.1122 N 0 0 0 0 0 0 7.6379 2.6371 -0.7640 C 0 0 0 0 0 0 6.6000 2.4842 -1.5999 N 0 0 0 0 0 0 5.8054 3.6073 -1.4569 N 0 0 0 0 0 0 6.4082 4.3795 -0.5492 C 0 0 0 0 0 0 5.7851 5.9357 0.0165 S 0 0 0 0 0 0 4.5226 6.2998 -1.2594 C 0 0 0 0 0 0 3.1417 5.6934 -0.9870 C 0 0 0 0 0 0 2.1576 6.4225 -0.8816 O 0 0 0 0 0 0 3.0914 4.3619 -0.8618 N 0 0 0 0 0 0 1.9806 3.6137 -0.6364 N 0 0 0 0 0 0 2.1174 2.5277 0.0450 C 0 0 0 0 0 0 3.3129 2.2116 0.8453 C 0 0 0 0 0 0 3.6426 3.0422 1.9367 C 0 0 0 0 0 0 4.7974 2.7871 2.7085 C 0 0 0 0 0 0 5.6170 1.6964 2.3631 C 0 0 0 0 0 0 5.3110 0.8561 1.2697 C 0 0 0 0 0 0 4.1371 1.1156 0.5191 C 0 0 0 0 0 0 6.1916 -0.1686 0.9933 O 0 0 0 0 0 0 6.0016 -0.9208 -0.1952 C 0 0 0 0 0 0 6.7353 1.4878 3.1126 O 0 0 0 0 0 0 5.1964 3.5487 3.7881 O 0 0 0 0 0 0 4.4931 4.7571 4.0440 C 0 0 0 0 0 0 8.6970 1.6384 -0.6352 C 0 0 0 0 0 0 9.2062 1.2586 0.6200 C 0 0 0 0 0 0 10.2100 0.2812 0.6735 C 0 0 0 0 0 0 10.7259 -0.3016 -0.4255 N 0 0 0 0 0 0 10.2379 0.0611 -1.6260 C 0 0 0 0 0 0 9.2284 1.0225 -1.7840 C 0 0 0 0 0 0 11.9396 5.2049 4.0464 H 0 0 0 0 0 0 12.1220 6.6390 3.0281 H 0 0 0 0 0 0 10.9150 6.6214 4.3132 H 0 0 0 0 0 0 8.7809 5.3626 4.0442 H 0 0 0 0 0 0 7.1229 4.4261 2.4685 H 0 0 0 0 0 0 10.0893 4.4465 -0.6705 H 0 0 0 0 0 0 11.7465 5.3829 0.9048 H 0 0 0 0 0 0 4.8726 5.9949 -2.2458 H 0 0 0 0 0 0 4.4060 7.3827 -1.3037 H 0 0 0 0 0 0 3.9593 3.8403 -0.9354 H 0 0 0 0 0 0 1.2919 1.8153 0.0634 H 0 0 0 0 0 0 2.9921 3.8759 2.1578 H 0 0 0 0 0 0 3.8693 0.5036 -0.3287 H 0 0 0 0 0 0 6.8251 -1.6261 -0.3067 H 0 0 0 0 0 0 5.0758 -1.4958 -0.1580 H 0 0 0 0 0 0 5.9960 -0.2822 -1.0794 H 0 0 0 0 0 0 6.7167 2.0718 3.8575 H 0 0 0 0 0 0 4.9690 5.2830 4.8715 H 0 0 0 0 0 0 4.5114 5.4215 3.1783 H 0 0 0 0 0 0 3.4581 4.5635 4.3289 H 0 0 0 0 0 0 8.8142 1.6804 1.5338 H 0 0 0 0 0 0 10.6120 -0.0398 1.6231 H 0 0 0 0 0 0 10.6658 -0.4306 -2.4872 H 0 0 0 0 0 0 8.8601 1.2775 -2.7671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 12 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 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 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 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 48 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 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01474725 > -30.5268 > 0.000112454 > 1 $$$$ ZINC01474726 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.2136 -4.7144 -3.7298 C 0 0 0 0 0 0 -0.3126 -4.0552 -2.4715 C 0 0 0 0 0 0 -0.4604 -4.8064 -1.2874 C 0 0 0 0 0 0 -0.9489 -4.1936 -0.1178 C 0 0 0 0 0 0 -1.2943 -2.8252 -0.1288 C 0 0 0 0 0 0 -1.1512 -2.0742 -1.3148 C 0 0 0 0 0 0 -0.6613 -2.6890 -2.4828 C 0 0 0 0 0 0 -1.7676 -2.2046 1.0476 N 0 0 0 0 0 0 -1.1578 -1.2436 1.7682 C 0 0 0 0 0 0 -1.9400 -0.8624 2.7883 N 0 0 0 0 0 0 -3.0976 -1.6253 2.7133 N 0 0 0 0 0 0 -2.9498 -2.4129 1.6458 C 0 0 0 0 0 0 -4.1489 -3.5684 1.0594 S 0 0 0 0 0 0 -5.3853 -3.4043 2.3955 C 0 0 0 0 0 0 -6.6123 -4.3039 2.2464 C 0 0 0 0 0 0 -7.4156 -4.3919 3.1731 O 0 0 0 0 0 0 -6.7544 -4.9604 1.0847 N 0 0 0 0 0 0 -7.7848 -5.7899 0.7952 N 0 0 0 0 0 0 -7.7825 -6.3557 -0.3583 C 0 0 0 0 0 0 -8.8514 -7.2763 -0.7780 C 0 0 0 0 0 0 -9.9358 -7.5837 0.0754 C 0 0 0 0 0 0 -10.9531 -8.4716 -0.3462 C 0 0 0 0 0 0 -10.8682 -9.0443 -1.6297 C 0 0 0 0 0 0 -9.7963 -8.7536 -2.5011 C 0 0 0 0 0 0 -8.7877 -7.8623 -2.0604 C 0 0 0 0 0 0 -9.7986 -9.3624 -3.7396 O 0 0 0 0 0 0 -8.7360 -9.0821 -4.6369 C 0 0 0 0 0 0 -11.8617 -9.8957 -2.0090 O 0 0 0 0 0 0 -12.0460 -8.8283 0.4186 O 0 0 0 0 0 0 -12.1625 -8.2663 1.7185 C 0 0 0 0 0 0 0.1553 -0.6518 1.5111 C 0 0 0 0 0 0 1.2591 -1.4332 1.1151 C 0 0 0 0 0 0 2.4843 -0.7932 0.8728 C 0 0 0 0 0 0 2.6582 0.5348 1.0020 N 0 0 0 0 0 0 1.6071 1.2797 1.3919 C 0 0 0 0 0 0 0.3406 0.7362 1.6530 C 0 0 0 0 0 0 -0.6131 -5.0971 -4.3288 H 0 0 0 0 0 0 0.7762 -4.0034 -4.3358 H 0 0 0 0 0 0 0.8764 -5.5459 -3.4883 H 0 0 0 0 0 0 -0.1991 -5.8550 -1.2708 H 0 0 0 0 0 0 -1.0561 -4.7773 0.7855 H 0 0 0 0 0 0 -1.4118 -1.0255 -1.3343 H 0 0 0 0 0 0 -0.5532 -2.1063 -3.3866 H 0 0 0 0 0 0 -4.9120 -3.6302 3.3517 H 0 0 0 0 0 0 -5.7288 -2.3706 2.4457 H 0 0 0 0 0 0 -6.0442 -4.8414 0.3761 H 0 0 0 0 0 0 -6.9720 -6.1606 -1.0628 H 0 0 0 0 0 0 -9.9720 -7.1282 1.0538 H 0 0 0 0 0 0 -7.9535 -7.6169 -2.6987 H 0 0 0 0 0 0 -8.8928 -9.6375 -5.5616 H 0 0 0 0 0 0 -8.6984 -8.0223 -4.8919 H 0 0 0 0 0 0 -7.7745 -9.3922 -4.2257 H 0 0 0 0 0 0 -12.4834 -9.9627 -1.2985 H 0 0 0 0 0 0 -12.2368 -7.1786 1.6783 H 0 0 0 0 0 0 -13.0697 -8.6401 2.1931 H 0 0 0 0 0 0 -11.3201 -8.5475 2.3522 H 0 0 0 0 0 0 1.1800 -2.5037 1.0015 H 0 0 0 0 0 0 3.3488 -1.3634 0.5663 H 0 0 0 0 0 0 1.7804 2.3409 1.4937 H 0 0 0 0 0 0 -0.4758 1.3716 1.9660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 12 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 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 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 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 48 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 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01474726 > -25.1754 > 7.90526e-05 > 1 $$$$ ZINC01474801 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.1200 1.5919 2.6630 C 0 0 0 0 0 0 2.8886 0.7807 3.5392 O 0 0 0 0 0 0 2.8613 -0.5867 3.3578 C 0 0 0 0 0 0 1.9687 -1.2416 2.4776 C 0 0 0 0 0 0 2.0069 -2.6429 2.3239 C 0 0 0 0 0 0 2.9247 -3.4003 3.0795 C 0 0 0 0 0 0 3.8164 -2.7688 3.9791 C 0 0 0 0 0 0 3.7750 -1.3612 4.1067 C 0 0 0 0 0 0 4.6472 -0.7287 4.9536 O 0 0 0 0 0 0 4.1919 -0.6918 6.2951 C 0 0 0 0 0 0 4.7407 -3.4490 4.7455 O 0 0 0 0 0 0 4.7733 -4.8662 4.6658 C 0 0 0 0 0 0 1.1151 -3.3246 1.3853 C 0 0 0 0 0 0 0.5155 -4.4881 1.6720 N 0 0 0 0 0 0 -0.2351 -4.8379 0.5582 N 0 0 0 0 0 0 -0.0374 -3.8700 -0.3394 C 0 0 0 0 0 0 0.7866 -2.9255 0.1402 N 0 0 0 0 0 0 1.2422 -1.7741 -0.5400 C 0 0 0 0 0 0 0.3390 -0.7376 -0.8621 C 0 0 0 0 0 0 0.8013 0.4242 -1.5101 C 0 0 0 0 0 0 2.1654 0.5542 -1.8358 C 0 0 0 0 0 0 3.0680 -0.4787 -1.5163 C 0 0 0 0 0 0 2.6083 -1.6426 -0.8704 C 0 0 0 0 0 0 -0.7324 -3.8286 -1.9616 S 0 0 0 0 0 0 -1.9166 -5.2111 -1.7999 C 0 0 0 0 0 0 -2.7826 -5.4574 -3.0350 C 0 0 0 0 0 0 -3.7712 -6.1815 -2.9449 O 0 0 0 0 0 0 -2.4014 -4.8615 -4.1754 N 0 0 0 0 0 0 -3.0505 -4.9768 -5.3631 N 0 0 0 0 0 0 -2.5644 -4.3348 -6.3676 C 0 0 0 0 0 0 -3.1636 -4.3658 -7.7173 C 0 0 0 0 0 0 -2.5488 -3.6299 -8.7523 C 0 0 0 0 0 0 -3.1153 -3.6568 -10.0380 C 0 0 0 0 0 0 -4.2764 -4.4168 -10.2476 C 0 0 0 0 0 0 -4.8223 -5.1187 -9.1608 C 0 0 0 0 0 0 -4.2819 -5.0942 -7.9299 N 0 0 0 0 0 0 2.3291 2.6413 2.8700 H 0 0 0 0 0 0 2.3727 1.4054 1.6179 H 0 0 0 0 0 0 1.0511 1.4343 2.8109 H 0 0 0 0 0 0 1.2437 -0.6809 1.9103 H 0 0 0 0 0 0 2.9261 -4.4717 2.9469 H 0 0 0 0 0 0 4.9155 -0.1585 6.9113 H 0 0 0 0 0 0 3.2365 -0.1707 6.3718 H 0 0 0 0 0 0 4.0766 -1.6955 6.7062 H 0 0 0 0 0 0 3.8199 -5.3052 4.9635 H 0 0 0 0 0 0 5.0299 -5.2033 3.6607 H 0 0 0 0 0 0 5.5365 -5.2462 5.3448 H 0 0 0 0 0 0 -0.7086 -0.8283 -0.6115 H 0 0 0 0 0 0 0.1093 1.2168 -1.7567 H 0 0 0 0 0 0 2.5204 1.4470 -2.3316 H 0 0 0 0 0 0 4.1150 -0.3774 -1.7644 H 0 0 0 0 0 0 3.3093 -2.4274 -0.6228 H 0 0 0 0 0 0 -1.3737 -6.1305 -1.5785 H 0 0 0 0 0 0 -2.5772 -5.0192 -0.9535 H 0 0 0 0 0 0 -1.5821 -4.2718 -4.1524 H 0 0 0 0 0 0 -1.6650 -3.7315 -6.2381 H 0 0 0 0 0 0 -1.6551 -3.0515 -8.5701 H 0 0 0 0 0 0 -2.6664 -3.1036 -10.8500 H 0 0 0 0 0 0 -4.7436 -4.4647 -11.2200 H 0 0 0 0 0 0 -5.7149 -5.7143 -9.2833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 41 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 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 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 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 M END > ZINC01474801 > 13.6607 > 6.54449e-05 > 1 $$$$ ZINC01474939 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 10.7735 13.5232 -3.2441 C 0 0 0 0 0 0 10.1999 13.3622 -1.9552 O 0 0 0 0 0 0 9.2689 12.3631 -1.7776 C 0 0 0 0 0 0 8.7090 12.2350 -0.4914 C 0 0 0 0 0 0 7.7514 11.2396 -0.2168 C 0 0 0 0 0 0 7.3381 10.3489 -1.2290 C 0 0 0 0 0 0 7.8890 10.4778 -2.5225 C 0 0 0 0 0 0 8.8477 11.4732 -2.7966 C 0 0 0 0 0 0 6.3524 9.3114 -0.9212 C 0 0 0 0 0 0 5.2645 9.5424 -0.1718 N 0 0 0 0 0 0 4.5712 8.3415 -0.0860 N 0 0 0 0 0 0 5.2891 7.4586 -0.7787 C 0 0 0 0 0 0 6.3881 8.0200 -1.3046 N 0 0 0 0 0 0 7.3937 7.3711 -2.0550 C 0 0 0 0 0 0 8.6992 7.2533 -1.5310 C 0 0 0 0 0 0 9.7024 6.6068 -2.2782 C 0 0 0 0 0 0 9.4049 6.0777 -3.5491 C 0 0 0 0 0 0 8.1036 6.1956 -4.0748 C 0 0 0 0 0 0 7.0983 6.8422 -3.3302 C 0 0 0 0 0 0 4.8608 5.7631 -0.9439 S 0 0 0 0 0 0 5.9282 5.1509 0.3985 C 0 0 0 0 0 0 5.8622 3.6407 0.6067 C 0 0 0 0 0 0 6.8576 3.0382 1.0035 O 0 0 0 0 0 0 4.6884 3.0502 0.3413 N 0 0 0 0 0 0 4.4385 1.7225 0.4670 N 0 0 0 0 0 0 3.3027 1.2428 0.0832 C 0 0 0 0 0 0 2.2382 1.9678 -0.6486 C 0 0 0 0 0 0 2.5503 2.8097 -1.7415 C 0 0 0 0 0 0 1.5341 3.4947 -2.4325 C 0 0 0 0 0 0 0.1891 3.3351 -2.0515 C 0 0 0 0 0 0 -0.1491 2.4768 -0.9775 C 0 0 0 0 0 0 0.8777 1.7964 -0.2911 C 0 0 0 0 0 0 0.4962 0.9787 0.7330 O 0 0 0 0 0 0 -1.4375 2.2477 -0.5385 O 0 0 0 0 0 0 -2.4972 2.9320 -1.1919 C 0 0 0 0 0 0 11.3193 12.6303 -3.5519 H 0 0 0 0 0 0 10.0149 13.7599 -3.9913 H 0 0 0 0 0 0 11.4824 14.3507 -3.2213 H 0 0 0 0 0 0 9.0182 12.9109 0.2927 H 0 0 0 0 0 0 7.3309 11.1592 0.7757 H 0 0 0 0 0 0 7.5762 9.8145 -3.3151 H 0 0 0 0 0 0 9.2437 11.5339 -3.7985 H 0 0 0 0 0 0 8.9372 7.6565 -0.5567 H 0 0 0 0 0 0 10.7008 6.5145 -1.8749 H 0 0 0 0 0 0 10.1755 5.5784 -4.1197 H 0 0 0 0 0 0 7.8762 5.7864 -5.0488 H 0 0 0 0 0 0 6.1013 6.9258 -3.7389 H 0 0 0 0 0 0 5.6499 5.6424 1.3312 H 0 0 0 0 0 0 6.9618 5.4269 0.1889 H 0 0 0 0 0 0 3.9230 3.6173 0.0046 H 0 0 0 0 0 0 3.0934 0.2007 0.3279 H 0 0 0 0 0 0 3.5755 2.9267 -2.0644 H 0 0 0 0 0 0 1.7876 4.1407 -3.2610 H 0 0 0 0 0 0 -0.5643 3.8755 -2.6040 H 0 0 0 0 0 0 -0.4478 1.0225 0.8138 H 0 0 0 0 0 0 -3.4443 2.6556 -0.7286 H 0 0 0 0 0 0 -2.3899 4.0138 -1.1009 H 0 0 0 0 0 0 -2.5559 2.6616 -2.2471 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 20 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 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 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 25 1 0 0 0 24 50 1 0 0 0 25 26 2 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 34 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01474939 > 35.8256 > 0.000145221 > 1 $$$$ ZINC01475075 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 7.4435 13.3878 1.2118 C 0 0 0 0 0 0 7.2098 12.8184 2.4906 O 0 0 0 0 0 0 6.2959 11.7908 2.5984 C 0 0 0 0 0 0 5.5942 11.2478 1.4936 C 0 0 0 0 0 0 4.6777 10.1963 1.6751 C 0 0 0 0 0 0 4.4506 9.6654 2.9609 C 0 0 0 0 0 0 5.1400 10.2098 4.0631 C 0 0 0 0 0 0 6.0636 11.2708 3.8929 C 0 0 0 0 0 0 6.7706 11.8388 4.9326 O 0 0 0 0 0 0 6.4909 11.4090 6.2565 C 0 0 0 0 0 0 3.5165 8.5597 3.1722 C 0 0 0 0 0 0 2.6453 8.5310 4.1906 N 0 0 0 0 0 0 1.9359 7.3427 4.0791 N 0 0 0 0 0 0 2.4287 6.7213 3.0062 C 0 0 0 0 0 0 3.3997 7.4435 2.4267 N 0 0 0 0 0 0 4.1631 7.0810 1.2936 C 0 0 0 0 0 0 5.5495 6.8469 1.4207 C 0 0 0 0 0 0 6.3140 6.5054 0.2880 C 0 0 0 0 0 0 5.6964 6.3945 -0.9730 C 0 0 0 0 0 0 4.3126 6.6227 -1.1017 C 0 0 0 0 0 0 3.5463 6.9666 0.0284 C 0 0 0 0 0 0 1.9089 5.1450 2.4143 S 0 0 0 0 0 0 0.3471 4.9735 3.3495 C 0 0 0 0 0 0 -0.5266 3.8083 2.8835 C 0 0 0 0 0 0 -1.4124 3.3718 3.6147 O 0 0 0 0 0 0 -0.2671 3.3263 1.6598 N 0 0 0 0 0 0 -0.9001 2.2852 1.0633 N 0 0 0 0 0 0 -0.4803 1.8695 -0.0838 C 0 0 0 0 0 0 0.7251 2.3512 -0.7898 C 0 0 0 0 0 0 0.6334 2.6969 -2.1547 C 0 0 0 0 0 0 1.7639 3.1763 -2.8457 C 0 0 0 0 0 0 2.9968 3.3046 -2.1797 C 0 0 0 0 0 0 3.1038 2.9444 -0.8229 C 0 0 0 0 0 0 1.9743 2.4610 -0.1348 C 0 0 0 0 0 0 4.0819 3.7753 -2.8551 O 0 0 0 0 0 0 7.8473 12.6518 0.5154 H 0 0 0 0 0 0 6.5332 13.8213 0.7956 H 0 0 0 0 0 0 8.1764 14.1891 1.3050 H 0 0 0 0 0 0 5.7409 11.6223 0.4926 H 0 0 0 0 0 0 4.1483 9.8018 0.8203 H 0 0 0 0 0 0 4.9418 9.7897 5.0374 H 0 0 0 0 0 0 5.4434 11.5689 6.5160 H 0 0 0 0 0 0 6.7428 10.3570 6.3956 H 0 0 0 0 0 0 7.0947 11.9868 6.9561 H 0 0 0 0 0 0 6.0325 6.9355 2.3837 H 0 0 0 0 0 0 7.3766 6.3346 0.3871 H 0 0 0 0 0 0 6.2848 6.1406 -1.8437 H 0 0 0 0 0 0 3.8375 6.5332 -2.0692 H 0 0 0 0 0 0 2.4855 7.1422 -0.0813 H 0 0 0 0 0 0 -0.2394 5.8873 3.2508 H 0 0 0 0 0 0 0.5723 4.8501 4.4094 H 0 0 0 0 0 0 0.4926 3.7413 1.1383 H 0 0 0 0 0 0 -1.0705 1.1031 -0.5876 H 0 0 0 0 0 0 -0.3088 2.6098 -2.6769 H 0 0 0 0 0 0 1.6845 3.4475 -3.8887 H 0 0 0 0 0 0 4.0444 3.0332 -0.2989 H 0 0 0 0 0 0 2.0724 2.1736 0.9029 H 0 0 0 0 0 0 4.8703 3.7911 -2.3342 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 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 10 42 1 0 0 0 10 43 1 0 0 0 10 44 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 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 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 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01475075 > 27.7286 > 0.000110535 > 1 $$$$ ZINC01475076 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -6.3060 -10.3669 -1.1141 C 0 0 0 0 0 0 -7.0164 -9.1665 -0.8524 O 0 0 0 0 0 0 -6.3106 -8.0632 -0.4193 C 0 0 0 0 0 0 -4.9047 -8.0526 -0.2427 C 0 0 0 0 0 0 -4.2480 -6.8899 0.1992 C 0 0 0 0 0 0 -4.9822 -5.7168 0.4666 C 0 0 0 0 0 0 -6.3818 -5.7271 0.3007 C 0 0 0 0 0 0 -7.0548 -6.8931 -0.1413 C 0 0 0 0 0 0 -8.4203 -6.9601 -0.3263 O 0 0 0 0 0 0 -9.2086 -5.8355 0.0335 C 0 0 0 0 0 0 -4.3200 -4.4897 0.9096 C 0 0 0 0 0 0 -4.8082 -3.7162 1.8891 N 0 0 0 0 0 0 -3.9342 -2.6471 2.0289 N 0 0 0 0 0 0 -2.9758 -2.8322 1.1183 C 0 0 0 0 0 0 -3.1847 -3.9571 0.4168 N 0 0 0 0 0 0 -2.3992 -4.4483 -0.6493 C 0 0 0 0 0 0 -2.9294 -4.4865 -1.9571 C 0 0 0 0 0 0 -2.1528 -4.9922 -3.0175 C 0 0 0 0 0 0 -0.8464 -5.4594 -2.7749 C 0 0 0 0 0 0 -0.3151 -5.4218 -1.4710 C 0 0 0 0 0 0 -1.0898 -4.9181 -0.4082 C 0 0 0 0 0 0 -1.6164 -1.7420 0.8343 S 0 0 0 0 0 0 -1.9027 -0.5626 2.2009 C 0 0 0 0 0 0 -0.8714 0.5613 2.3039 C 0 0 0 0 0 0 -0.8717 1.2946 3.2906 O 0 0 0 0 0 0 -0.0059 0.6939 1.2870 N 0 0 0 0 0 0 0.9628 1.6380 1.2215 N 0 0 0 0 0 0 1.7214 1.6319 0.1842 C 0 0 0 0 0 0 2.8074 2.6083 0.0035 C 0 0 0 0 0 0 3.0739 3.6091 0.9673 C 0 0 0 0 0 0 4.1199 4.5319 0.7701 C 0 0 0 0 0 0 4.9090 4.4612 -0.3941 C 0 0 0 0 0 0 4.6511 3.4693 -1.3577 C 0 0 0 0 0 0 3.6050 2.5468 -1.1602 C 0 0 0 0 0 0 5.9240 5.3470 -0.5981 O 0 0 0 0 0 0 -5.5777 -10.2328 -1.9150 H 0 0 0 0 0 0 -5.8001 -10.7342 -0.2202 H 0 0 0 0 0 0 -7.0085 -11.1364 -1.4339 H 0 0 0 0 0 0 -4.3048 -8.9273 -0.4392 H 0 0 0 0 0 0 -3.1766 -6.9060 0.3340 H 0 0 0 0 0 0 -6.9207 -4.8177 0.5195 H 0 0 0 0 0 0 -9.0867 -5.5824 1.0876 H 0 0 0 0 0 0 -8.9659 -4.9663 -0.5790 H 0 0 0 0 0 0 -10.2609 -6.0685 -0.1290 H 0 0 0 0 0 0 -3.9323 -4.1331 -2.1511 H 0 0 0 0 0 0 -2.5606 -5.0227 -4.0179 H 0 0 0 0 0 0 -0.2515 -5.8470 -3.5901 H 0 0 0 0 0 0 0.6876 -5.7800 -1.2859 H 0 0 0 0 0 0 -0.6758 -4.8934 0.5900 H 0 0 0 0 0 0 -1.9101 -1.1053 3.1468 H 0 0 0 0 0 0 -2.8871 -0.1079 2.0862 H 0 0 0 0 0 0 -0.0666 0.0429 0.5171 H 0 0 0 0 0 0 1.5727 0.8873 -0.5997 H 0 0 0 0 0 0 2.4759 3.6750 1.8658 H 0 0 0 0 0 0 4.3043 5.2871 1.5199 H 0 0 0 0 0 0 5.2576 3.4168 -2.2504 H 0 0 0 0 0 0 3.4218 1.7924 -1.9112 H 0 0 0 0 0 0 6.0247 5.9784 0.0974 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 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 10 42 1 0 0 0 10 43 1 0 0 0 10 44 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 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 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 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01475076 > 25.0752 > 0.000143749 > 1 $$$$ ZINC01475078 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -18.1593 1.0281 1.1505 C 0 0 0 0 0 0 -17.4357 -0.1684 0.9080 O 0 0 0 0 0 0 -16.1266 -0.0732 0.4834 C 0 0 0 0 0 0 -15.4504 1.1584 0.2997 C 0 0 0 0 0 0 -14.1122 1.1821 -0.1328 C 0 0 0 0 0 0 -13.4246 -0.0225 -0.3834 C 0 0 0 0 0 0 -14.0975 -1.2489 -0.2105 C 0 0 0 0 0 0 -15.4463 -1.2852 0.2221 C 0 0 0 0 0 0 -16.1532 -2.4545 0.4135 O 0 0 0 0 0 0 -15.5343 -3.6845 0.0676 C 0 0 0 0 0 0 -12.0270 -0.0245 -0.8161 C 0 0 0 0 0 0 -11.5696 -0.8298 -1.7847 N 0 0 0 0 0 0 -10.2131 -0.5676 -1.9169 N 0 0 0 0 0 0 -9.9292 0.3727 -1.0130 C 0 0 0 0 0 0 -11.0240 0.7279 -0.3228 N 0 0 0 0 0 0 -11.0925 1.6623 0.7341 C 0 0 0 0 0 0 -11.3866 1.2258 2.0439 C 0 0 0 0 0 0 -11.4723 2.1592 3.0949 C 0 0 0 0 0 0 -11.2637 3.5289 2.8408 C 0 0 0 0 0 0 -10.9695 3.9667 1.5348 C 0 0 0 0 0 0 -10.8847 3.0358 0.4814 C 0 0 0 0 0 0 -8.3268 1.0554 -0.7234 S 0 0 0 0 0 0 -7.4240 0.2629 -2.1005 C 0 0 0 0 0 0 -5.9490 0.6507 -2.2033 C 0 0 0 0 0 0 -5.3060 0.3408 -3.2040 O 0 0 0 0 0 0 -5.4148 1.3197 -1.1703 N 0 0 0 0 0 0 -4.1252 1.7264 -1.1130 N 0 0 0 0 0 0 -3.7486 2.3665 -0.0640 C 0 0 0 0 0 0 -2.3700 2.8674 0.1250 C 0 0 0 0 0 0 -2.0921 3.5497 1.3320 C 0 0 0 0 0 0 -0.8070 4.0611 1.5969 C 0 0 0 0 0 0 0.2218 3.8957 0.6530 C 0 0 0 0 0 0 -0.0377 3.2196 -0.5527 C 0 0 0 0 0 0 -1.3206 2.7052 -0.8248 C 0 0 0 0 0 0 -1.4971 2.0607 -2.0167 O 0 0 0 0 0 0 -19.1722 0.7767 1.4647 H 0 0 0 0 0 0 -17.7034 1.6152 1.9488 H 0 0 0 0 0 0 -18.2362 1.6376 0.2491 H 0 0 0 0 0 0 -15.9383 2.1028 0.4834 H 0 0 0 0 0 0 -13.6182 2.1321 -0.2734 H 0 0 0 0 0 0 -13.5502 -2.1561 -0.4164 H 0 0 0 0 0 0 -16.2393 -4.4993 0.2321 H 0 0 0 0 0 0 -15.2469 -3.7056 -0.9846 H 0 0 0 0 0 0 -14.6579 -3.8778 0.6873 H 0 0 0 0 0 0 -11.5518 0.1770 2.2467 H 0 0 0 0 0 0 -11.6999 1.8240 4.0968 H 0 0 0 0 0 0 -11.3299 4.2441 3.6487 H 0 0 0 0 0 0 -10.8096 5.0177 1.3408 H 0 0 0 0 0 0 -10.6601 3.3794 -0.5185 H 0 0 0 0 0 0 -7.9105 0.5191 -3.0424 H 0 0 0 0 0 0 -7.4820 -0.8210 -1.9959 H 0 0 0 0 0 0 -6.0093 1.5491 -0.3859 H 0 0 0 0 0 0 -4.4651 2.5593 0.7363 H 0 0 0 0 0 0 -2.8675 3.6881 2.0714 H 0 0 0 0 0 0 -0.6100 4.5801 2.5242 H 0 0 0 0 0 0 1.2100 4.2856 0.8503 H 0 0 0 0 0 0 0.7529 3.0923 -1.2782 H 0 0 0 0 0 0 -2.3898 1.7426 -2.1189 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 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 10 42 1 0 0 0 10 43 1 0 0 0 10 44 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 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 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 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 M END > ZINC01475078 > 33.7097 > 5.97413e-05 > 1 $$$$ ZINC01475079 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -15.4667 4.9216 -1.6674 C 0 0 0 0 0 0 -14.8665 4.0219 -0.7484 O 0 0 0 0 0 0 -13.4959 3.8687 -0.7746 C 0 0 0 0 0 0 -12.6462 4.5699 -1.6657 C 0 0 0 0 0 0 -11.2546 4.3672 -1.6359 C 0 0 0 0 0 0 -10.6869 3.4660 -0.7128 C 0 0 0 0 0 0 -11.5305 2.7604 0.1689 C 0 0 0 0 0 0 -12.9340 2.9542 0.1464 C 0 0 0 0 0 0 -13.8073 2.2959 0.9875 O 0 0 0 0 0 0 -13.2869 1.3138 1.8709 C 0 0 0 0 0 0 -9.2410 3.2515 -0.6504 C 0 0 0 0 0 0 -8.6933 2.0364 -0.5023 N 0 0 0 0 0 0 -7.3159 2.2156 -0.4726 N 0 0 0 0 0 0 -7.1188 3.5276 -0.5945 C 0 0 0 0 0 0 -8.2782 4.1926 -0.7050 N 0 0 0 0 0 0 -8.4441 5.5920 -0.7978 C 0 0 0 0 0 0 -9.0646 6.2997 0.2544 C 0 0 0 0 0 0 -9.2321 7.6947 0.1620 C 0 0 0 0 0 0 -8.7811 8.3852 -0.9797 C 0 0 0 0 0 0 -8.1627 7.6811 -2.0311 C 0 0 0 0 0 0 -7.9944 6.2858 -1.9420 C 0 0 0 0 0 0 -5.5366 4.2893 -0.5667 S 0 0 0 0 0 0 -5.5183 4.6450 1.2191 C 0 0 0 0 0 0 -4.2871 5.4128 1.6921 C 0 0 0 0 0 0 -4.3733 6.1559 2.6675 O 0 0 0 0 0 0 -3.1550 5.2203 1.0003 N 0 0 0 0 0 0 -1.9685 5.8225 1.2678 N 0 0 0 0 0 0 -0.9631 5.6361 0.4815 C 0 0 0 0 0 0 -0.9810 4.9068 -0.8017 C 0 0 0 0 0 0 -1.9879 5.1235 -1.7715 C 0 0 0 0 0 0 -1.9732 4.4092 -2.9854 C 0 0 0 0 0 0 -0.9457 3.4829 -3.2465 C 0 0 0 0 0 0 0.0714 3.2774 -2.2939 C 0 0 0 0 0 0 0.0549 3.9903 -1.0800 C 0 0 0 0 0 0 1.0769 2.3893 -2.5360 O 0 0 0 0 0 0 -15.2781 4.6227 -2.6993 H 0 0 0 0 0 0 -16.5462 4.9203 -1.5167 H 0 0 0 0 0 0 -15.1143 5.9424 -1.5141 H 0 0 0 0 0 0 -13.0389 5.2710 -2.3854 H 0 0 0 0 0 0 -10.6266 4.9070 -2.3291 H 0 0 0 0 0 0 -11.0711 2.0710 0.8608 H 0 0 0 0 0 0 -14.1069 0.8655 2.4317 H 0 0 0 0 0 0 -12.7838 0.5131 1.3270 H 0 0 0 0 0 0 -12.5963 1.7524 2.5923 H 0 0 0 0 0 0 -9.4143 5.7786 1.1345 H 0 0 0 0 0 0 -9.7051 8.2361 0.9690 H 0 0 0 0 0 0 -8.9077 9.4567 -1.0472 H 0 0 0 0 0 0 -7.8148 8.2129 -2.9052 H 0 0 0 0 0 0 -7.5163 5.7527 -2.7516 H 0 0 0 0 0 0 -5.5791 3.7075 1.7725 H 0 0 0 0 0 0 -6.4053 5.2246 1.4763 H 0 0 0 0 0 0 -3.1720 4.6017 0.2009 H 0 0 0 0 0 0 -0.0020 6.0455 0.7948 H 0 0 0 0 0 0 -2.7722 5.8465 -1.5931 H 0 0 0 0 0 0 -2.7490 4.5760 -3.7187 H 0 0 0 0 0 0 -0.9454 2.9419 -4.1816 H 0 0 0 0 0 0 0.8398 3.8202 -0.3565 H 0 0 0 0 0 0 1.0062 1.9411 -3.3649 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 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 10 42 1 0 0 0 10 43 1 0 0 0 10 44 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 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 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 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01475079 > 32.7676 > 8.43335e-05 > 1 $$$$ ZINC01475080 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -8.3707 18.5201 -1.0450 C 0 0 0 0 0 0 -6.9814 18.5798 -0.7612 O 0 0 0 0 0 0 -6.3480 17.4357 -0.3220 C 0 0 0 0 0 0 -7.0044 16.1906 -0.1586 C 0 0 0 0 0 0 -6.2956 15.0618 0.2906 C 0 0 0 0 0 0 -4.9190 15.1549 0.5786 C 0 0 0 0 0 0 -4.2654 16.3943 0.4259 C 0 0 0 0 0 0 -4.9695 17.5390 -0.0233 C 0 0 0 0 0 0 -4.3817 18.7752 -0.1961 O 0 0 0 0 0 0 -3.0233 18.9382 0.1829 C 0 0 0 0 0 0 -4.1561 13.9909 1.0298 C 0 0 0 0 0 0 -3.2579 14.0539 2.0225 N 0 0 0 0 0 0 -2.7298 12.7784 2.1667 N 0 0 0 0 0 0 -3.3321 12.0231 1.2454 C 0 0 0 0 0 0 -4.2152 12.7399 0.5331 N 0 0 0 0 0 0 -5.0034 12.2817 -0.5457 C 0 0 0 0 0 0 -4.7677 12.7701 -1.8490 C 0 0 0 0 0 0 -5.5642 12.3264 -2.9224 C 0 0 0 0 0 0 -6.5959 11.3943 -2.6971 C 0 0 0 0 0 0 -6.8326 10.9052 -1.3976 C 0 0 0 0 0 0 -6.0388 11.3483 -0.3220 C 0 0 0 0 0 0 -3.0091 10.3106 0.9619 S 0 0 0 0 0 0 -1.8252 10.0109 2.3218 C 0 0 0 0 0 0 -1.3110 8.5745 2.4195 C 0 0 0 0 0 0 -0.6367 8.2379 3.3909 O 0 0 0 0 0 0 -1.6256 7.7412 1.4158 N 0 0 0 0 0 0 -1.2467 6.4428 1.3476 N 0 0 0 0 0 0 -1.6356 5.7706 0.3237 C 0 0 0 0 0 0 -1.2875 4.3535 0.1394 C 0 0 0 0 0 0 -0.5010 3.6520 1.0831 C 0 0 0 0 0 0 -0.1845 2.2946 0.8780 C 0 0 0 0 0 0 -0.6502 1.6261 -0.2702 C 0 0 0 0 0 0 -1.4339 2.3184 -1.2139 C 0 0 0 0 0 0 -1.7501 3.6749 -1.0090 C 0 0 0 0 0 0 -1.8922 1.6845 -2.3307 O 0 0 0 0 0 0 -8.5831 17.8168 -1.8513 H 0 0 0 0 0 0 -8.9471 18.2447 -0.1608 H 0 0 0 0 0 0 -8.7129 19.5033 -1.3675 H 0 0 0 0 0 0 -8.0557 16.0748 -0.3710 H 0 0 0 0 0 0 -6.8172 14.1244 0.4151 H 0 0 0 0 0 0 -3.2128 16.4397 0.6604 H 0 0 0 0 0 0 -2.7297 19.9762 0.0272 H 0 0 0 0 0 0 -2.8722 18.7084 1.2386 H 0 0 0 0 0 0 -2.3632 18.3156 -0.4223 H 0 0 0 0 0 0 -3.9800 13.4879 -2.0300 H 0 0 0 0 0 0 -5.3837 12.7022 -3.9194 H 0 0 0 0 0 0 -7.2059 11.0541 -3.5221 H 0 0 0 0 0 0 -7.6238 10.1894 -1.2258 H 0 0 0 0 0 0 -6.2269 10.9692 0.6726 H 0 0 0 0 0 0 -2.2966 10.2686 3.2708 H 0 0 0 0 0 0 -0.9646 10.6701 2.2037 H 0 0 0 0 0 0 -2.1917 8.0951 0.6577 H 0 0 0 0 0 0 -2.2450 6.2471 -0.4463 H 0 0 0 0 0 0 -0.1358 4.1520 1.9701 H 0 0 0 0 0 0 0.4169 1.7677 1.6046 H 0 0 0 0 0 0 -0.3997 0.5853 -0.4143 H 0 0 0 0 0 0 -2.3521 4.1904 -1.7431 H 0 0 0 0 0 0 -1.6316 0.7781 -2.3895 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 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 10 42 1 0 0 0 10 43 1 0 0 0 10 44 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 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 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 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01475080 > 26.854 > 0.000110103 > 1 $$$$ ZINC01477920 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.8946 13.6108 1.2508 C 0 0 0 0 0 0 -5.2625 12.9263 1.0991 C 0 0 0 0 0 0 -5.7886 13.0134 -0.2585 N 0 0 0 0 0 0 -6.7806 13.7938 -0.7477 C 0 0 0 0 0 0 -7.0299 13.5654 -2.0409 N 0 0 0 0 0 0 -6.1523 12.5830 -2.4305 N 0 0 0 0 0 0 -5.4447 12.2864 -1.3414 C 0 0 0 0 0 0 -4.1915 11.0455 -1.2822 S 0 0 0 0 0 0 -3.9041 10.8478 -3.0759 C 0 0 0 0 0 0 -2.7655 9.8941 -3.4348 C 0 0 0 0 0 0 -2.2670 9.9338 -4.5576 O 0 0 0 0 0 0 -2.3595 9.0380 -2.4850 N 0 0 0 0 0 0 -1.3743 8.1254 -2.6553 N 0 0 0 0 0 0 -1.0381 7.4135 -1.6385 C 0 0 0 0 0 0 0.0386 6.3865 -1.6842 C 0 0 0 0 0 0 0.0654 5.3123 -0.7371 C 0 0 0 0 0 0 -0.9444 5.1227 0.2470 C 0 0 0 0 0 0 -0.8815 4.0566 1.1644 C 0 0 0 0 0 0 0.1893 3.1493 1.1206 C 0 0 0 0 0 0 1.1938 3.3071 0.1515 C 0 0 0 0 0 0 1.1344 4.3723 -0.7711 C 0 0 0 0 0 0 2.1554 4.4840 -1.7308 C 0 0 0 0 0 0 2.1247 5.5239 -2.6691 C 0 0 0 0 0 0 1.0832 6.4662 -2.6551 C 0 0 0 0 0 0 1.1450 7.4498 -3.6035 O 0 0 0 0 0 0 -7.5482 14.7705 0.0182 C 0 0 0 0 0 0 -6.9058 15.8069 0.7224 C 0 0 0 0 0 0 -7.6622 16.7324 1.4643 C 0 0 0 0 0 0 -9.0756 16.6374 1.5079 C 0 0 0 0 0 0 -9.7259 15.6058 0.7911 C 0 0 0 0 0 0 -8.9536 14.6785 0.0485 C 0 0 0 0 0 0 -11.1030 15.5635 0.8641 O 0 0 0 0 0 0 -11.7941 14.6090 0.0724 C 0 0 0 0 0 0 -9.8767 17.5078 2.2175 O 0 0 0 0 0 0 -9.2631 18.5833 2.9111 C 0 0 0 0 0 0 -3.5436 13.5463 2.2812 H 0 0 0 0 0 0 -3.1395 13.1409 0.6200 H 0 0 0 0 0 0 -3.9362 14.6661 0.9835 H 0 0 0 0 0 0 -5.9821 13.3624 1.7922 H 0 0 0 0 0 0 -5.1854 11.8729 1.3712 H 0 0 0 0 0 0 -3.6825 11.8230 -3.5114 H 0 0 0 0 0 0 -4.8147 10.4848 -3.5534 H 0 0 0 0 0 0 -2.7970 9.0843 -1.5755 H 0 0 0 0 0 0 -1.5537 7.5749 -0.6925 H 0 0 0 0 0 0 -1.8011 5.7717 0.3256 H 0 0 0 0 0 0 -1.6610 3.9322 1.9025 H 0 0 0 0 0 0 0.2376 2.3301 1.8237 H 0 0 0 0 0 0 2.0113 2.6011 0.1181 H 0 0 0 0 0 0 2.9661 3.7705 -1.7582 H 0 0 0 0 0 0 2.9092 5.6037 -3.4079 H 0 0 0 0 0 0 0.3432 7.9648 -3.6318 H 0 0 0 0 0 0 -5.8315 15.9018 0.6881 H 0 0 0 0 0 0 -7.1331 17.5114 1.9907 H 0 0 0 0 0 0 -9.4168 13.8802 -0.5111 H 0 0 0 0 0 0 -11.5758 14.7363 -0.9888 H 0 0 0 0 0 0 -11.5497 13.5896 0.3736 H 0 0 0 0 0 0 -12.8675 14.7426 0.2056 H 0 0 0 0 0 0 -8.5855 18.2232 3.6862 H 0 0 0 0 0 0 -8.7205 19.2399 2.2297 H 0 0 0 0 0 0 -10.0333 19.1804 3.3993 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 3 1 0 0 0 2 39 1 0 0 0 2 40 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 7 2 0 0 0 7 8 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 44 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 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 48 1 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 1 0 0 0 25 51 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 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC01477920 > 33.4422 > 5.37757e-05 > 1 $$$$ ZINC01478234 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 7.2852 3.4239 -3.6604 C 0 0 0 0 0 0 6.5253 4.5458 -4.0865 O 0 0 0 0 0 0 6.4537 5.6342 -3.2469 C 0 0 0 0 0 0 5.5744 6.6702 -3.6209 C 0 0 0 0 0 0 5.4097 7.8061 -2.8057 C 0 0 0 0 0 0 6.1376 7.9198 -1.6040 C 0 0 0 0 0 0 7.0333 6.8990 -1.2287 C 0 0 0 0 0 0 7.1913 5.7625 -2.0438 C 0 0 0 0 0 0 5.9726 9.0527 -0.7804 N 0 0 0 0 0 0 6.8718 10.0240 -0.5325 C 0 0 0 0 0 0 6.3741 10.9048 0.3482 N 0 0 0 0 0 0 5.1025 10.4591 0.6871 N 0 0 0 0 0 0 4.9171 9.3339 -0.0036 C 0 0 0 0 0 0 3.4733 8.3306 0.1165 S 0 0 0 0 0 0 3.8348 7.6604 1.7655 C 0 0 0 0 0 0 4.9934 6.6693 1.7250 C 0 0 0 0 0 0 6.0938 6.9850 2.1724 O 0 0 0 0 0 0 4.7399 5.4962 1.1283 N 0 0 0 0 0 0 5.6539 4.5100 0.9515 N 0 0 0 0 0 0 5.3940 3.5123 0.1737 C 0 0 0 0 0 0 4.2321 3.3586 -0.7349 C 0 0 0 0 0 0 3.7174 4.4535 -1.4680 C 0 0 0 0 0 0 2.6298 4.2869 -2.3440 C 0 0 0 0 0 0 2.0443 3.0188 -2.5098 C 0 0 0 0 0 0 2.5550 1.9031 -1.8040 C 0 0 0 0 0 0 3.6466 2.0825 -0.9297 C 0 0 0 0 0 0 4.1031 0.9705 -0.2829 O 0 0 0 0 0 0 2.0574 0.6199 -1.9091 O 0 0 0 0 0 0 0.9640 0.3975 -2.7884 C 0 0 0 0 0 0 8.2144 10.1412 -1.1016 C 0 0 0 0 0 0 8.4465 9.9367 -2.4804 C 0 0 0 0 0 0 9.7495 10.0411 -3.0059 C 0 0 0 0 0 0 10.8285 10.3544 -2.1570 C 0 0 0 0 0 0 10.6037 10.5658 -0.7831 C 0 0 0 0 0 0 9.3005 10.4603 -0.2585 C 0 0 0 0 0 0 7.1950 2.6269 -4.3983 H 0 0 0 0 0 0 8.3438 3.6708 -3.5701 H 0 0 0 0 0 0 6.9219 3.0337 -2.7085 H 0 0 0 0 0 0 5.0115 6.5827 -4.5386 H 0 0 0 0 0 0 4.7229 8.5852 -3.1040 H 0 0 0 0 0 0 7.5885 6.9739 -0.3030 H 0 0 0 0 0 0 7.8773 4.9981 -1.7122 H 0 0 0 0 0 0 2.9473 7.1648 2.1577 H 0 0 0 0 0 0 4.0721 8.4752 2.4513 H 0 0 0 0 0 0 3.8275 5.3243 0.7328 H 0 0 0 0 0 0 6.1041 2.6846 0.1820 H 0 0 0 0 0 0 4.1715 5.4304 -1.3871 H 0 0 0 0 0 0 2.2522 5.1339 -2.8992 H 0 0 0 0 0 0 1.2131 2.9267 -3.1920 H 0 0 0 0 0 0 3.5660 0.2332 -0.5437 H 0 0 0 0 0 0 0.0868 0.9722 -2.4878 H 0 0 0 0 0 0 1.2235 0.6456 -3.8185 H 0 0 0 0 0 0 0.6902 -0.6572 -2.7635 H 0 0 0 0 0 0 7.6252 9.7036 -3.1416 H 0 0 0 0 0 0 9.9208 9.8828 -4.0609 H 0 0 0 0 0 0 11.8280 10.4358 -2.5595 H 0 0 0 0 0 0 11.4293 10.8095 -0.1300 H 0 0 0 0 0 0 9.1291 10.6227 0.7967 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 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 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 49 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 35 2 0 0 0 30 31 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 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01478234 > 26.6603 > 0.00010987 > 1 $$$$ ZINC01478235 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -5.9644 -2.3627 4.3469 C 0 0 0 0 0 0 -5.9969 -1.8547 3.0209 O 0 0 0 0 0 0 -5.0054 -2.2464 2.1496 C 0 0 0 0 0 0 -5.0774 -1.7410 0.8362 C 0 0 0 0 0 0 -4.1094 -2.0872 -0.1251 C 0 0 0 0 0 0 -3.0487 -2.9485 0.2228 C 0 0 0 0 0 0 -2.9657 -3.4602 1.5342 C 0 0 0 0 0 0 -3.9373 -3.1127 2.4925 C 0 0 0 0 0 0 -2.0808 -3.3097 -0.7401 N 0 0 0 0 0 0 -1.8497 -4.5361 -1.2484 C 0 0 0 0 0 0 -0.8112 -4.4984 -2.0950 N 0 0 0 0 0 0 -0.3680 -3.1834 -2.1285 N 0 0 0 0 0 0 -1.1575 -2.5070 -1.2916 C 0 0 0 0 0 0 -1.0139 -0.7864 -0.9211 S 0 0 0 0 0 0 0.4074 -0.3769 -1.9952 C 0 0 0 0 0 0 0.8489 1.0859 -1.9435 C 0 0 0 0 0 0 1.7634 1.4713 -2.6686 O 0 0 0 0 0 0 0.2039 1.8947 -1.0892 N 0 0 0 0 0 0 0.4795 3.2103 -0.9291 N 0 0 0 0 0 0 -0.2238 3.8650 -0.0755 C 0 0 0 0 0 0 -0.0326 5.3056 0.2014 C 0 0 0 0 0 0 -0.8845 5.8857 1.1665 C 0 0 0 0 0 0 -0.7776 7.2478 1.4963 C 0 0 0 0 0 0 0.1858 8.0515 0.8636 C 0 0 0 0 0 0 1.0547 7.4991 -0.1085 C 0 0 0 0 0 0 0.9424 6.1265 -0.4365 C 0 0 0 0 0 0 1.7988 5.6266 -1.3806 O 0 0 0 0 0 0 2.0219 8.2315 -0.7670 O 0 0 0 0 0 0 2.1590 9.6101 -0.4611 C 0 0 0 0 0 0 -2.5798 -5.7676 -0.9431 C 0 0 0 0 0 0 -3.9907 -5.7833 -0.8638 C 0 0 0 0 0 0 -4.6735 -6.9764 -0.5555 C 0 0 0 0 0 0 -3.9508 -8.1635 -0.3295 C 0 0 0 0 0 0 -2.5454 -8.1579 -0.4152 C 0 0 0 0 0 0 -1.8634 -6.9640 -0.7221 C 0 0 0 0 0 0 -5.0577 -2.0554 4.8696 H 0 0 0 0 0 0 -6.8146 -1.9690 4.9038 H 0 0 0 0 0 0 -6.0384 -3.4510 4.3591 H 0 0 0 0 0 0 -5.8884 -1.0804 0.5658 H 0 0 0 0 0 0 -4.1857 -1.6894 -1.1269 H 0 0 0 0 0 0 -2.1594 -4.1250 1.8097 H 0 0 0 0 0 0 -3.8407 -3.5261 3.4846 H 0 0 0 0 0 0 0.1591 -0.6204 -3.0289 H 0 0 0 0 0 0 1.2600 -0.9974 -1.7173 H 0 0 0 0 0 0 -0.5399 1.5043 -0.5272 H 0 0 0 0 0 0 -1.0068 3.3493 0.4832 H 0 0 0 0 0 0 -1.6330 5.2875 1.6663 H 0 0 0 0 0 0 -1.4361 7.6789 2.2367 H 0 0 0 0 0 0 0.2391 9.0925 1.1416 H 0 0 0 0 0 0 1.6540 4.7000 -1.5400 H 0 0 0 0 0 0 2.9612 10.0325 -1.0660 H 0 0 0 0 0 0 1.2472 10.1624 -0.6917 H 0 0 0 0 0 0 2.4218 9.7620 0.5865 H 0 0 0 0 0 0 -4.5571 -4.8818 -1.0450 H 0 0 0 0 0 0 -5.7525 -6.9817 -0.4967 H 0 0 0 0 0 0 -4.4744 -9.0798 -0.0964 H 0 0 0 0 0 0 -1.9894 -9.0695 -0.2490 H 0 0 0 0 0 0 -0.7844 -6.9640 -0.7915 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 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 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 49 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 35 2 0 0 0 30 31 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 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01478235 > 34.3974 > 9.4377e-05 > 1 $$$$ ZINC01478406 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.7981 -3.1894 -3.7191 C 0 0 0 0 0 0 -2.8066 -1.9097 -3.1035 O 0 0 0 0 0 0 -2.3322 -1.8042 -1.8143 C 0 0 0 0 0 0 -2.3335 -0.5183 -1.2391 C 0 0 0 0 0 0 -1.8945 -0.3174 0.0826 C 0 0 0 0 0 0 -1.4519 -1.4140 0.8558 C 0 0 0 0 0 0 -1.4396 -2.7054 0.2835 C 0 0 0 0 0 0 -1.8726 -2.8993 -1.0419 C 0 0 0 0 0 0 -1.0066 -1.2183 2.2003 N 0 0 0 0 0 0 0.3394 -1.2251 2.4208 C 0 0 0 0 0 0 1.1816 -1.4562 1.5473 O 0 0 0 0 0 0 0.7906 -0.9317 3.8215 C 0 0 0 0 0 0 2.1603 -0.8960 4.1640 C 0 0 0 0 0 0 2.5481 -0.6110 5.4876 C 0 0 0 0 0 0 1.5684 -0.3616 6.4677 C 0 0 0 0 0 0 0.2026 -0.3976 6.1257 C 0 0 0 0 0 0 -0.1911 -0.6824 4.8023 C 0 0 0 0 0 0 -1.5511 -0.7199 4.4872 N 0 0 0 0 0 0 -1.9215 -0.9815 3.2688 C 0 0 0 0 0 0 -3.6814 -1.1020 2.7679 S 0 0 0 0 0 0 -4.5155 -0.7283 4.3454 C 0 0 0 0 0 0 -6.0357 -0.6091 4.2567 C 0 0 0 0 0 0 -6.7140 -0.8023 5.2631 O 0 0 0 0 0 0 -6.5615 -0.2795 3.0669 N 0 0 0 0 0 0 -7.8815 -0.0430 2.8472 N 0 0 0 0 0 0 -8.3022 0.1699 1.6473 C 0 0 0 0 0 0 -7.4960 0.0306 0.4224 C 0 0 0 0 0 0 -7.4534 1.0917 -0.5039 C 0 0 0 0 0 0 -6.6773 0.9869 -1.6836 C 0 0 0 0 0 0 -5.9602 -0.2070 -1.9209 C 0 0 0 0 0 0 -6.0136 -1.2897 -1.0191 C 0 0 0 0 0 0 -6.7870 -1.1606 0.1573 C 0 0 0 0 0 0 -5.3040 -2.4237 -1.3550 O 0 0 0 0 0 0 -5.2613 -3.4915 -0.4198 C 0 0 0 0 0 0 -5.1876 -0.3273 -3.0375 O 0 0 0 0 0 0 -6.5680 1.9927 -2.6220 O 0 0 0 0 0 0 -7.3057 3.1890 -2.4261 C 0 0 0 0 0 0 -3.1855 -3.1021 -4.7341 H 0 0 0 0 0 0 -1.7871 -3.5936 -3.7856 H 0 0 0 0 0 0 -3.4359 -3.8934 -3.1830 H 0 0 0 0 0 0 -2.6800 0.3238 -1.8218 H 0 0 0 0 0 0 -1.8996 0.6812 0.4952 H 0 0 0 0 0 0 -1.0869 -3.5519 0.8552 H 0 0 0 0 0 0 -1.8464 -3.9009 -1.4419 H 0 0 0 0 0 0 2.9134 -1.0856 3.4116 H 0 0 0 0 0 0 3.5962 -0.5832 5.7496 H 0 0 0 0 0 0 1.8640 -0.1429 7.4836 H 0 0 0 0 0 0 -0.5428 -0.2067 6.8847 H 0 0 0 0 0 0 -4.2651 -1.5028 5.0711 H 0 0 0 0 0 0 -4.1333 0.2130 4.7410 H 0 0 0 0 0 0 -5.9518 -0.1657 2.2697 H 0 0 0 0 0 0 -9.3400 0.4816 1.5224 H 0 0 0 0 0 0 -8.0123 1.9885 -0.2840 H 0 0 0 0 0 0 -6.8622 -1.9707 0.8673 H 0 0 0 0 0 0 -4.8279 -3.1724 0.5291 H 0 0 0 0 0 0 -6.2529 -3.9106 -0.2449 H 0 0 0 0 0 0 -4.6329 -4.2896 -0.8148 H 0 0 0 0 0 0 -4.6110 -1.0809 -2.9737 H 0 0 0 0 0 0 -6.9968 3.7034 -1.5153 H 0 0 0 0 0 0 -7.1225 3.8633 -3.2627 H 0 0 0 0 0 0 -8.3784 2.9950 -2.3886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 19 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 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 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 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 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 36 1 0 0 0 30 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC01478406 > 36.1632 > 0.000146118 > 1 $$$$ ZINC01478407 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -6.3577 -0.7658 -3.9676 C 0 0 0 0 0 0 -5.0838 -1.3222 -4.2581 O 0 0 0 0 0 0 -4.3056 -1.7474 -3.2042 C 0 0 0 0 0 0 -3.0927 -2.3876 -3.5266 C 0 0 0 0 0 0 -2.2296 -2.8524 -2.5167 C 0 0 0 0 0 0 -2.5712 -2.6729 -1.1582 C 0 0 0 0 0 0 -3.7876 -2.0378 -0.8246 C 0 0 0 0 0 0 -4.6486 -1.5778 -1.8396 C 0 0 0 0 0 0 -1.6866 -3.1183 -0.1290 N 0 0 0 0 0 0 -1.9206 -4.3461 0.4140 C 0 0 0 0 0 0 -2.8677 -5.0722 0.0954 O 0 0 0 0 0 0 -0.9486 -4.8107 1.4587 C 0 0 0 0 0 0 -1.0832 -6.0694 2.0845 C 0 0 0 0 0 0 -0.1503 -6.4751 3.0585 C 0 0 0 0 0 0 0.9161 -5.6238 3.4065 C 0 0 0 0 0 0 1.0499 -4.3684 2.7822 C 0 0 0 0 0 0 0.1191 -3.9570 1.8066 C 0 0 0 0 0 0 0.2696 -2.7057 1.2037 N 0 0 0 0 0 0 -0.5859 -2.3220 0.3034 C 0 0 0 0 0 0 -0.5030 -0.6934 -0.5318 S 0 0 0 0 0 0 0.9826 0.0310 0.2354 C 0 0 0 0 0 0 1.3519 1.4255 -0.2715 C 0 0 0 0 0 0 2.2232 2.0645 0.3147 O 0 0 0 0 0 0 0.7037 1.8894 -1.3527 N 0 0 0 0 0 0 0.9279 3.1011 -1.9131 N 0 0 0 0 0 0 0.2235 3.4164 -2.9407 C 0 0 0 0 0 0 0.3808 4.7074 -3.6296 C 0 0 0 0 0 0 1.3181 5.6690 -3.1876 C 0 0 0 0 0 0 1.4532 6.9044 -3.8634 C 0 0 0 0 0 0 0.6392 7.1607 -4.9833 C 0 0 0 0 0 0 -0.3039 6.2171 -5.4450 C 0 0 0 0 0 0 -0.4242 4.9864 -4.7548 C 0 0 0 0 0 0 -1.0569 6.5569 -6.5505 O 0 0 0 0 0 0 -2.0063 5.6230 -7.0398 C 0 0 0 0 0 0 0.7908 8.3584 -5.6144 O 0 0 0 0 0 0 2.3397 7.8999 -3.5031 O 0 0 0 0 0 0 3.1767 7.6728 -2.3775 C 0 0 0 0 0 0 -6.8657 -0.5234 -4.9009 H 0 0 0 0 0 0 -6.9871 -1.4719 -3.4239 H 0 0 0 0 0 0 -6.2677 0.1565 -3.3923 H 0 0 0 0 0 0 -2.8270 -2.5280 -4.5642 H 0 0 0 0 0 0 -1.3079 -3.3454 -2.7907 H 0 0 0 0 0 0 -4.0671 -1.9029 0.2105 H 0 0 0 0 0 0 -5.5687 -1.0982 -1.5438 H 0 0 0 0 0 0 -1.9013 -6.7242 1.8172 H 0 0 0 0 0 0 -0.2532 -7.4384 3.5373 H 0 0 0 0 0 0 1.6326 -5.9333 4.1535 H 0 0 0 0 0 0 1.8708 -3.7210 3.0562 H 0 0 0 0 0 0 1.8331 -0.6294 0.0641 H 0 0 0 0 0 0 0.8346 0.0858 1.3143 H 0 0 0 0 0 0 -0.0077 1.3170 -1.7837 H 0 0 0 0 0 0 -0.5203 2.7191 -3.3307 H 0 0 0 0 0 0 1.9275 5.4427 -2.3255 H 0 0 0 0 0 0 -1.1344 4.2418 -5.0788 H 0 0 0 0 0 0 -2.5067 6.0448 -7.9114 H 0 0 0 0 0 0 -1.5277 4.6941 -7.3526 H 0 0 0 0 0 0 -2.7721 5.4049 -6.2943 H 0 0 0 0 0 0 1.4630 8.8499 -5.1644 H 0 0 0 0 0 0 2.5921 7.5268 -1.4681 H 0 0 0 0 0 0 3.8273 6.8106 -2.5311 H 0 0 0 0 0 0 3.8151 8.5424 -2.2216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 19 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 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 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 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 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 36 1 0 0 0 30 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC01478407 > 36.4542 > 8.72221e-05 > 1 $$$$ ZINC01479274 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 8.8895 4.8282 -6.2231 C 0 0 0 0 0 0 8.6005 5.4401 -4.8515 C 0 0 0 0 0 0 7.2732 5.9450 -4.8597 O 0 0 0 0 0 0 6.8064 6.5722 -3.7249 C 0 0 0 0 0 0 5.5205 7.1430 -3.7965 C 0 0 0 0 0 0 4.9652 7.8154 -2.6915 C 0 0 0 0 0 0 5.6925 7.9159 -1.4842 C 0 0 0 0 0 0 6.9782 7.3367 -1.4010 C 0 0 0 0 0 0 7.5318 6.6713 -2.5117 C 0 0 0 0 0 0 5.1409 8.6118 -0.3622 N 0 0 0 0 0 0 5.6073 9.8694 -0.1154 C 0 0 0 0 0 0 6.5234 10.4031 -0.7498 O 0 0 0 0 0 0 4.9459 10.6228 1.0012 C 0 0 0 0 0 0 5.3345 11.9385 1.3362 C 0 0 0 0 0 0 4.6860 12.6191 2.3850 C 0 0 0 0 0 0 3.6499 11.9856 3.0978 C 0 0 0 0 0 0 3.2629 10.6732 2.7635 C 0 0 0 0 0 0 3.9088 9.9874 1.7148 C 0 0 0 0 0 0 3.5146 8.6836 1.4064 N 0 0 0 0 0 0 4.1069 8.0457 0.4409 C 0 0 0 0 0 0 3.7072 6.3160 -0.0060 S 0 0 0 0 0 0 2.3288 5.9598 1.1351 C 0 0 0 0 0 0 1.6504 4.6077 0.9155 C 0 0 0 0 0 0 0.8934 4.1659 1.7769 O 0 0 0 0 0 0 1.9215 3.9667 -0.2310 N 0 0 0 0 0 0 1.3702 2.7906 -0.6221 N 0 0 0 0 0 0 1.8006 2.2225 -1.6986 C 0 0 0 0 0 0 2.9878 2.6349 -2.4802 C 0 0 0 0 0 0 4.2219 2.8717 -1.8319 C 0 0 0 0 0 0 5.3543 3.2620 -2.5692 C 0 0 0 0 0 0 5.2685 3.4102 -3.9651 C 0 0 0 0 0 0 4.0454 3.1724 -4.6358 C 0 0 0 0 0 0 2.9188 2.7732 -3.8882 C 0 0 0 0 0 0 1.7654 2.5465 -4.5812 O 0 0 0 0 0 0 3.8676 3.3054 -5.9978 O 0 0 0 0 0 0 4.9421 3.8418 -6.7578 C 0 0 0 0 0 0 9.9053 4.4353 -6.2685 H 0 0 0 0 0 0 8.2037 4.0094 -6.4393 H 0 0 0 0 0 0 8.7832 5.5733 -7.0119 H 0 0 0 0 0 0 9.3119 6.2422 -4.6481 H 0 0 0 0 0 0 8.7136 4.6765 -4.0803 H 0 0 0 0 0 0 4.9590 7.0731 -4.7166 H 0 0 0 0 0 0 3.9836 8.2584 -2.7797 H 0 0 0 0 0 0 7.5532 7.4156 -0.4894 H 0 0 0 0 0 0 8.5211 6.2538 -2.4078 H 0 0 0 0 0 0 6.1286 12.4267 0.7880 H 0 0 0 0 0 0 4.9830 13.6260 2.6412 H 0 0 0 0 0 0 3.1512 12.5059 3.9026 H 0 0 0 0 0 0 2.4681 10.1937 3.3170 H 0 0 0 0 0 0 1.5673 6.7332 1.0313 H 0 0 0 0 0 0 2.6934 6.0072 2.1615 H 0 0 0 0 0 0 2.5708 4.3813 -0.8841 H 0 0 0 0 0 0 1.2426 1.3652 -2.0770 H 0 0 0 0 0 0 4.3057 2.7437 -0.7616 H 0 0 0 0 0 0 6.2924 3.4463 -2.0653 H 0 0 0 0 0 0 6.1567 3.7067 -4.5002 H 0 0 0 0 0 0 1.9354 2.7004 -5.5016 H 0 0 0 0 0 0 4.6312 3.9494 -7.7968 H 0 0 0 0 0 0 5.2343 4.8296 -6.3981 H 0 0 0 0 0 0 5.8093 3.1807 -6.7413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 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 18 2 0 0 0 13 14 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 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 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 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01479274 > 39.5452 > 0.000110928 > 1 $$$$ ZINC01479275 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.1198 -9.4709 -2.8160 C 0 0 0 0 0 0 -1.0482 -8.3140 -1.8179 C 0 0 0 0 0 0 -0.8223 -7.1131 -2.5416 O 0 0 0 0 0 0 -0.6723 -5.9414 -1.8327 C 0 0 0 0 0 0 -0.3560 -4.7862 -2.5747 C 0 0 0 0 0 0 -0.1879 -3.5418 -1.9391 C 0 0 0 0 0 0 -0.3431 -3.4374 -0.5393 C 0 0 0 0 0 0 -0.6537 -4.5906 0.2143 C 0 0 0 0 0 0 -0.8177 -5.8334 -0.4271 C 0 0 0 0 0 0 -0.2009 -2.1722 0.1079 N 0 0 0 0 0 0 1.0163 -1.8719 0.6419 C 0 0 0 0 0 0 1.9840 -2.6395 0.6284 O 0 0 0 0 0 0 1.1519 -0.5185 1.2759 C 0 0 0 0 0 0 2.3682 -0.0924 1.8535 C 0 0 0 0 0 0 2.4609 1.1860 2.4372 C 0 0 0 0 0 0 1.3395 2.0377 2.4434 C 0 0 0 0 0 0 0.1267 1.6123 1.8674 C 0 0 0 0 0 0 0.0279 0.3338 1.2818 C 0 0 0 0 0 0 -1.1864 -0.0682 0.7199 N 0 0 0 0 0 0 -1.2824 -1.2460 0.1785 C 0 0 0 0 0 0 -2.8297 -1.8875 -0.5639 S 0 0 0 0 0 0 -3.9619 -0.4826 -0.3099 C 0 0 0 0 0 0 -5.3767 -0.6933 -0.8500 C 0 0 0 0 0 0 -6.2528 0.1234 -0.5747 O 0 0 0 0 0 0 -5.6016 -1.7717 -1.6182 N 0 0 0 0 0 0 -6.8023 -2.0759 -2.1633 N 0 0 0 0 0 0 -6.8800 -3.1458 -2.8717 C 0 0 0 0 0 0 -8.1272 -3.5997 -3.5255 C 0 0 0 0 0 0 -8.0525 -4.7925 -4.2773 C 0 0 0 0 0 0 -9.1857 -5.3020 -4.9344 C 0 0 0 0 0 0 -10.4134 -4.6238 -4.8485 C 0 0 0 0 0 0 -10.5202 -3.4253 -4.1021 C 0 0 0 0 0 0 -9.3755 -2.9168 -3.4424 C 0 0 0 0 0 0 -9.5157 -1.7562 -2.7298 O 0 0 0 0 0 0 -11.6943 -2.7102 -3.9766 O 0 0 0 0 0 0 -12.8589 -3.1928 -4.6277 C 0 0 0 0 0 0 -1.9300 -9.3210 -3.5298 H 0 0 0 0 0 0 -0.1898 -9.5577 -3.3782 H 0 0 0 0 0 0 -1.2926 -10.4180 -2.3050 H 0 0 0 0 0 0 -0.2375 -8.4908 -1.1091 H 0 0 0 0 0 0 -1.9842 -8.2523 -1.2606 H 0 0 0 0 0 0 -0.2356 -4.8610 -3.6456 H 0 0 0 0 0 0 0.0599 -2.6721 -2.5305 H 0 0 0 0 0 0 -0.7652 -4.5279 1.2874 H 0 0 0 0 0 0 -1.0541 -6.6906 0.1841 H 0 0 0 0 0 0 3.2300 -0.7455 1.8485 H 0 0 0 0 0 0 3.3916 1.5122 2.8791 H 0 0 0 0 0 0 1.4087 3.0186 2.8908 H 0 0 0 0 0 0 -0.7293 2.2721 1.8775 H 0 0 0 0 0 0 -4.0300 -0.2691 0.7573 H 0 0 0 0 0 0 -3.5447 0.4052 -0.7859 H 0 0 0 0 0 0 -4.8428 -2.4120 -1.8041 H 0 0 0 0 0 0 -5.9915 -3.7646 -3.0099 H 0 0 0 0 0 0 -7.1194 -5.3317 -4.3582 H 0 0 0 0 0 0 -9.1145 -6.2159 -5.5066 H 0 0 0 0 0 0 -11.2618 -5.0442 -5.3657 H 0 0 0 0 0 0 -8.7002 -1.4859 -2.3220 H 0 0 0 0 0 0 -12.7227 -3.2354 -5.7091 H 0 0 0 0 0 0 -13.1436 -4.1783 -4.2573 H 0 0 0 0 0 0 -13.6878 -2.5141 -4.4272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 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 18 2 0 0 0 13 14 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 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 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 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01479275 > 44.9738 > 9.72312e-05 > 1 $$$$ ZINC01479282 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.8857 10.8486 -4.0024 C 0 0 0 0 0 0 -6.5738 9.9355 -2.9865 C 0 0 0 0 0 0 -6.2966 8.5884 -3.3399 O 0 0 0 0 0 0 -6.8013 7.5858 -2.5410 C 0 0 0 0 0 0 -6.4997 6.2620 -2.9168 C 0 0 0 0 0 0 -6.9589 5.1715 -2.1549 C 0 0 0 0 0 0 -7.7295 5.3958 -0.9926 C 0 0 0 0 0 0 -8.0417 6.7192 -0.6111 C 0 0 0 0 0 0 -7.5822 7.8063 -1.3791 C 0 0 0 0 0 0 -8.1907 4.2925 -0.2101 N 0 0 0 0 0 0 -9.4761 3.8815 -0.4022 C 0 0 0 0 0 0 -10.2741 4.4424 -1.1602 O 0 0 0 0 0 0 -9.9140 2.6716 0.3700 C 0 0 0 0 0 0 -11.2182 2.1454 0.2409 C 0 0 0 0 0 0 -11.5932 1.0043 0.9763 C 0 0 0 0 0 0 -10.6659 0.3896 1.8395 C 0 0 0 0 0 0 -9.3654 0.9149 1.9681 C 0 0 0 0 0 0 -8.9845 2.0569 1.2345 C 0 0 0 0 0 0 -7.6917 2.5645 1.3832 N 0 0 0 0 0 0 -7.3350 3.6174 0.7094 C 0 0 0 0 0 0 -5.6825 4.3925 0.8626 S 0 0 0 0 0 0 -4.8746 3.2779 2.0579 C 0 0 0 0 0 0 -3.4204 3.6265 2.3737 C 0 0 0 0 0 0 -2.8970 3.1646 3.3852 O 0 0 0 0 0 0 -2.7772 4.4270 1.5098 N 0 0 0 0 0 0 -1.4818 4.8150 1.6266 N 0 0 0 0 0 0 -0.9939 5.6625 0.7854 C 0 0 0 0 0 0 -1.7545 6.3862 -0.2508 C 0 0 0 0 0 0 -2.9554 7.0680 0.0545 C 0 0 0 0 0 0 -3.6623 7.7489 -0.9549 C 0 0 0 0 0 0 -3.1718 7.7612 -2.2741 C 0 0 0 0 0 0 -1.9689 7.0970 -2.5816 C 0 0 0 0 0 0 -1.2602 6.4184 -1.5718 C 0 0 0 0 0 0 -1.4843 7.1026 -3.8554 O 0 0 0 0 0 0 -6.0737 11.8978 -3.7743 H 0 0 0 0 0 0 -4.8069 10.6928 -4.0005 H 0 0 0 0 0 0 -6.2516 10.6543 -5.0109 H 0 0 0 0 0 0 -7.6496 10.1176 -2.9958 H 0 0 0 0 0 0 -6.1966 10.1537 -1.9862 H 0 0 0 0 0 0 -5.9083 6.0829 -3.8027 H 0 0 0 0 0 0 -6.7178 4.1660 -2.4686 H 0 0 0 0 0 0 -8.6419 6.9060 0.2680 H 0 0 0 0 0 0 -7.8470 8.8009 -1.0554 H 0 0 0 0 0 0 -11.9304 2.6159 -0.4230 H 0 0 0 0 0 0 -12.5911 0.6014 0.8774 H 0 0 0 0 0 0 -10.9517 -0.4857 2.4046 H 0 0 0 0 0 0 -8.6605 0.4379 2.6343 H 0 0 0 0 0 0 -4.9020 2.2578 1.6743 H 0 0 0 0 0 0 -5.4425 3.2836 2.9889 H 0 0 0 0 0 0 -3.2713 4.7845 0.7043 H 0 0 0 0 0 0 0.0776 5.8603 0.8344 H 0 0 0 0 0 0 -3.3346 7.0788 1.0672 H 0 0 0 0 0 0 -4.5833 8.2624 -0.7193 H 0 0 0 0 0 0 -3.7276 8.2834 -3.0395 H 0 0 0 0 0 0 -0.3391 5.9107 -1.8212 H 0 0 0 0 0 0 -2.0280 7.5727 -4.4694 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 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 18 2 0 0 0 13 14 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 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 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 22 23 1 0 0 0 22 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 27 2 0 0 0 27 28 1 0 0 0 27 51 1 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 34 56 1 0 0 0 M END > ZINC01479282 > 35.1027 > 9.20163e-05 > 1 $$$$ ZINC01479283 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -10.4679 8.1221 2.1419 C 0 0 0 0 0 0 -9.4080 8.8196 1.2878 C 0 0 0 0 0 0 -8.5831 9.5950 2.1451 O 0 0 0 0 0 0 -7.5707 10.3398 1.5810 C 0 0 0 0 0 0 -6.8124 11.1445 2.4541 C 0 0 0 0 0 0 -5.7540 11.9370 1.9718 C 0 0 0 0 0 0 -5.4357 11.9280 0.5959 C 0 0 0 0 0 0 -6.1942 11.1304 -0.2887 C 0 0 0 0 0 0 -7.2536 10.3415 0.1997 C 0 0 0 0 0 0 -4.3455 12.7091 0.1051 N 0 0 0 0 0 0 -4.6310 13.9454 -0.3917 C 0 0 0 0 0 0 -5.7727 14.4098 -0.4733 O 0 0 0 0 0 0 -3.4628 14.7636 -0.8588 C 0 0 0 0 0 0 -3.6346 16.0635 -1.3834 C 0 0 0 0 0 0 -2.5154 16.8047 -1.8094 C 0 0 0 0 0 0 -1.2259 16.2475 -1.7111 C 0 0 0 0 0 0 -1.0550 14.9510 -1.1880 C 0 0 0 0 0 0 -2.1716 14.2044 -0.7601 C 0 0 0 0 0 0 -1.9783 12.9189 -0.2482 N 0 0 0 0 0 0 -3.0046 12.2266 0.1484 C 0 0 0 0 0 0 -2.8724 10.5237 0.8111 S 0 0 0 0 0 0 -1.0738 10.2429 0.7274 C 0 0 0 0 0 0 -0.6104 8.8741 1.2272 C 0 0 0 0 0 0 0.5673 8.5530 1.0821 O 0 0 0 0 0 0 -1.5219 8.0805 1.8133 N 0 0 0 0 0 0 -1.2568 6.8469 2.3042 N 0 0 0 0 0 0 -2.2358 6.2000 2.8288 C 0 0 0 0 0 0 -2.0704 4.8523 3.3941 C 0 0 0 0 0 0 -0.8185 4.1934 3.3927 C 0 0 0 0 0 0 -0.6926 2.9022 3.9420 C 0 0 0 0 0 0 -1.8147 2.2579 4.4968 C 0 0 0 0 0 0 -3.0642 2.9080 4.5014 C 0 0 0 0 0 0 -3.1900 4.1983 3.9527 C 0 0 0 0 0 0 -4.1600 2.2968 5.0349 O 0 0 0 0 0 0 -11.0816 8.8506 2.6722 H 0 0 0 0 0 0 -11.1281 7.5124 1.5251 H 0 0 0 0 0 0 -10.0047 7.4713 2.8837 H 0 0 0 0 0 0 -9.8944 9.4570 0.5476 H 0 0 0 0 0 0 -8.8130 8.0727 0.7600 H 0 0 0 0 0 0 -7.0520 11.1547 3.5074 H 0 0 0 0 0 0 -5.1907 12.5485 2.6619 H 0 0 0 0 0 0 -5.9687 11.1213 -1.3455 H 0 0 0 0 0 0 -7.8093 9.7465 -0.5083 H 0 0 0 0 0 0 -4.6245 16.4923 -1.4584 H 0 0 0 0 0 0 -2.6468 17.7994 -2.2106 H 0 0 0 0 0 0 -0.3661 16.8145 -2.0374 H 0 0 0 0 0 0 -0.0618 14.5306 -1.1170 H 0 0 0 0 0 0 -0.5644 11.0090 1.3124 H 0 0 0 0 0 0 -0.7437 10.3593 -0.3053 H 0 0 0 0 0 0 -2.4752 8.4024 1.8967 H 0 0 0 0 0 0 -3.2313 6.6460 2.8666 H 0 0 0 0 0 0 0.0529 4.6753 2.9701 H 0 0 0 0 0 0 0.2677 2.4073 3.9363 H 0 0 0 0 0 0 -1.7035 1.2678 4.9143 H 0 0 0 0 0 0 -4.1561 4.6820 3.9649 H 0 0 0 0 0 0 -3.9866 1.4359 5.3836 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 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 18 2 0 0 0 13 14 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 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 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 22 23 1 0 0 0 22 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 27 2 0 0 0 27 28 1 0 0 0 27 51 1 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 34 56 1 0 0 0 M END > ZINC01479283 > 33.9891 > 6.19109e-05 > 1 $$$$ ZINC01479301 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -10.4909 8.6378 -1.1847 C 0 0 0 0 0 0 -10.4693 7.2851 -0.4711 C 0 0 0 0 0 0 -10.7143 6.2689 -1.4325 O 0 0 0 0 0 0 -10.7881 4.9633 -0.9993 C 0 0 0 0 0 0 -11.1230 3.9921 -1.9634 C 0 0 0 0 0 0 -11.2178 2.6313 -1.6168 C 0 0 0 0 0 0 -10.9691 2.2224 -0.2882 C 0 0 0 0 0 0 -10.6391 3.1887 0.6872 C 0 0 0 0 0 0 -10.5486 4.5491 0.3348 C 0 0 0 0 0 0 -11.0369 0.8397 0.0634 N 0 0 0 0 0 0 -12.2086 0.3801 0.5857 C 0 0 0 0 0 0 -13.1938 1.0928 0.8030 O 0 0 0 0 0 0 -12.2687 -1.0853 0.9038 C 0 0 0 0 0 0 -13.4335 -1.6771 1.4398 C 0 0 0 0 0 0 -13.4560 -3.0565 1.7232 C 0 0 0 0 0 0 -12.3159 -3.8435 1.4711 C 0 0 0 0 0 0 -11.1543 -3.2529 0.9367 C 0 0 0 0 0 0 -11.1260 -1.8727 0.6510 C 0 0 0 0 0 0 -9.9614 -1.3079 0.1249 N 0 0 0 0 0 0 -9.9304 -0.0357 -0.1405 C 0 0 0 0 0 0 -8.4512 0.8157 -0.8069 S 0 0 0 0 0 0 -7.2705 -0.5653 -0.9435 C 0 0 0 0 0 0 -5.8990 -0.1840 -1.5014 C 0 0 0 0 0 0 -4.9876 -1.0081 -1.4717 O 0 0 0 0 0 0 -5.7494 1.0485 -2.0134 N 0 0 0 0 0 0 -4.5932 1.5122 -2.5417 N 0 0 0 0 0 0 -4.5841 2.7172 -2.9898 C 0 0 0 0 0 0 -3.3886 3.3472 -3.5908 C 0 0 0 0 0 0 -3.5230 4.6786 -4.0477 C 0 0 0 0 0 0 -2.4372 5.3576 -4.6334 C 0 0 0 0 0 0 -1.1967 4.7102 -4.7702 C 0 0 0 0 0 0 -1.0459 3.3859 -4.3208 C 0 0 0 0 0 0 -2.1274 2.7002 -3.7339 C 0 0 0 0 0 0 -1.9055 1.4166 -3.3212 O 0 0 0 0 0 0 -11.4577 8.8131 -1.6570 H 0 0 0 0 0 0 -10.3071 9.4524 -0.4842 H 0 0 0 0 0 0 -9.7263 8.6822 -1.9604 H 0 0 0 0 0 0 -11.2354 7.2680 0.3059 H 0 0 0 0 0 0 -9.4975 7.1356 0.0017 H 0 0 0 0 0 0 -11.3148 4.3001 -2.9809 H 0 0 0 0 0 0 -11.4818 1.9072 -2.3741 H 0 0 0 0 0 0 -10.4563 2.8918 1.7100 H 0 0 0 0 0 0 -10.2946 5.2563 1.1091 H 0 0 0 0 0 0 -14.3098 -1.0736 1.6329 H 0 0 0 0 0 0 -14.3474 -3.5096 2.1333 H 0 0 0 0 0 0 -12.3313 -4.9018 1.6880 H 0 0 0 0 0 0 -10.2835 -3.8643 0.7473 H 0 0 0 0 0 0 -7.6955 -1.3386 -1.5840 H 0 0 0 0 0 0 -7.1287 -1.0107 0.0417 H 0 0 0 0 0 0 -6.5329 1.6859 -2.0044 H 0 0 0 0 0 0 -5.4916 3.3209 -2.9334 H 0 0 0 0 0 0 -4.4670 5.1957 -3.9529 H 0 0 0 0 0 0 -2.5557 6.3750 -4.9781 H 0 0 0 0 0 0 -0.3598 5.2257 -5.2188 H 0 0 0 0 0 0 -0.0924 2.8884 -4.4259 H 0 0 0 0 0 0 -2.6864 1.0273 -2.9385 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 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 18 2 0 0 0 13 14 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 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 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 22 23 1 0 0 0 22 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 27 2 0 0 0 27 28 1 0 0 0 27 51 1 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 34 56 1 0 0 0 M END > ZINC01479301 > 40.9087 > 0.000114062 > 1 $$$$ ZINC01479302 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.8025 -6.4832 3.7272 C 0 0 0 0 0 0 3.6273 -6.7017 2.7731 C 0 0 0 0 0 0 2.5936 -5.7959 3.1277 O 0 0 0 0 0 0 1.4333 -5.8011 2.3859 C 0 0 0 0 0 0 0.4389 -4.8748 2.7571 C 0 0 0 0 0 0 -0.7730 -4.7913 2.0468 C 0 0 0 0 0 0 -1.0047 -5.6441 0.9455 C 0 0 0 0 0 0 -0.0192 -6.5843 0.5726 C 0 0 0 0 0 0 1.1917 -6.6621 1.2868 C 0 0 0 0 0 0 -2.2209 -5.5484 0.2043 N 0 0 0 0 0 0 -3.2596 -6.3384 0.5963 C 0 0 0 0 0 0 -3.2090 -7.1244 1.5477 O 0 0 0 0 0 0 -4.5260 -6.2203 -0.2003 C 0 0 0 0 0 0 -5.6698 -6.9867 0.1138 C 0 0 0 0 0 0 -6.8415 -6.8514 -0.6560 C 0 0 0 0 0 0 -6.8700 -5.9512 -1.7385 C 0 0 0 0 0 0 -5.7290 -5.1869 -2.0513 C 0 0 0 0 0 0 -4.5536 -5.3180 -1.2841 C 0 0 0 0 0 0 -3.4343 -4.5492 -1.6124 N 0 0 0 0 0 0 -2.3478 -4.6658 -0.9079 C 0 0 0 0 0 0 -0.8248 -3.7053 -1.2469 S 0 0 0 0 0 0 -1.3303 -2.7394 -2.7056 C 0 0 0 0 0 0 -0.2777 -1.7455 -3.1912 C 0 0 0 0 0 0 -0.2252 -1.4535 -4.3840 O 0 0 0 0 0 0 0.5378 -1.2187 -2.2647 N 0 0 0 0 0 0 1.4989 -0.2934 -2.5171 N 0 0 0 0 0 0 2.2395 0.1350 -1.5525 C 0 0 0 0 0 0 2.2178 -0.3663 -0.1665 C 0 0 0 0 0 0 2.3706 -1.7424 0.1158 C 0 0 0 0 0 0 2.3427 -2.1976 1.4462 C 0 0 0 0 0 0 2.1595 -1.2798 2.4950 C 0 0 0 0 0 0 2.0212 0.0978 2.2380 C 0 0 0 0 0 0 2.0592 0.5502 0.8956 C 0 0 0 0 0 0 1.8537 0.9155 3.3366 O 0 0 0 0 0 0 1.7176 2.3120 3.1158 C 0 0 0 0 0 0 2.1144 -1.7091 3.7844 O 0 0 0 0 0 0 5.1736 -5.4604 3.6593 H 0 0 0 0 0 0 4.5030 -6.6620 4.7601 H 0 0 0 0 0 0 5.6268 -7.1572 3.4943 H 0 0 0 0 0 0 3.2751 -7.7313 2.8523 H 0 0 0 0 0 0 3.9519 -6.5270 1.7461 H 0 0 0 0 0 0 0.6180 -4.2129 3.5930 H 0 0 0 0 0 0 -1.5174 -4.0702 2.3517 H 0 0 0 0 0 0 -0.1869 -7.2496 -0.2621 H 0 0 0 0 0 0 1.9201 -7.3925 0.9707 H 0 0 0 0 0 0 -5.6484 -7.6785 0.9446 H 0 0 0 0 0 0 -7.7166 -7.4382 -0.4158 H 0 0 0 0 0 0 -7.7676 -5.8465 -2.3303 H 0 0 0 0 0 0 -5.7594 -4.4988 -2.8841 H 0 0 0 0 0 0 -2.2395 -2.1835 -2.4760 H 0 0 0 0 0 0 -1.5714 -3.4247 -3.5190 H 0 0 0 0 0 0 0.4509 -1.5143 -1.3027 H 0 0 0 0 0 0 2.9344 0.9465 -1.7717 H 0 0 0 0 0 0 2.5203 -2.4539 -0.6845 H 0 0 0 0 0 0 2.4655 -3.2486 1.6641 H 0 0 0 0 0 0 1.9535 1.5979 0.6586 H 0 0 0 0 0 0 2.6026 2.7277 2.6321 H 0 0 0 0 0 0 0.8365 2.5367 2.5131 H 0 0 0 0 0 0 1.5983 2.8182 4.0737 H 0 0 0 0 0 0 2.0122 -0.9598 4.3557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 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 18 2 0 0 0 13 14 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 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 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 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01479302 > 32.0523 > 0.000107039 > 1 $$$$ ZINC01479303 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.6614 -8.9451 -2.9609 C 0 0 0 0 0 0 -2.3213 -7.8474 -1.9514 C 0 0 0 0 0 0 -1.9345 -6.6846 -2.6692 O 0 0 0 0 0 0 -1.5302 -5.5793 -1.9531 C 0 0 0 0 0 0 -1.0583 -4.4790 -2.6958 C 0 0 0 0 0 0 -0.6280 -3.3032 -2.0527 C 0 0 0 0 0 0 -0.6727 -3.2123 -0.6441 C 0 0 0 0 0 0 -1.1379 -4.3120 0.1098 C 0 0 0 0 0 0 -1.5641 -5.4868 -0.5393 C 0 0 0 0 0 0 -0.2641 -2.0115 0.0127 N 0 0 0 0 0 0 1.0185 -1.9489 0.4686 C 0 0 0 0 0 0 1.8291 -2.8765 0.3777 O 0 0 0 0 0 0 1.4357 -0.6600 1.1142 C 0 0 0 0 0 0 2.7427 -0.4748 1.6159 C 0 0 0 0 0 0 3.1011 0.7495 2.2127 C 0 0 0 0 0 0 2.1544 1.7875 2.3079 C 0 0 0 0 0 0 0.8509 1.6024 1.8076 C 0 0 0 0 0 0 0.4865 0.3791 1.2091 C 0 0 0 0 0 0 -0.8134 0.2169 0.7233 N 0 0 0 0 0 0 -1.1543 -0.9091 0.1706 C 0 0 0 0 0 0 -2.8352 -1.2427 -0.4771 S 0 0 0 0 0 0 -3.6777 0.3349 -0.1279 C 0 0 0 0 0 0 -5.1368 0.3970 -0.5810 C 0 0 0 0 0 0 -5.8345 1.3436 -0.2233 O 0 0 0 0 0 0 -5.5890 -0.5951 -1.3656 N 0 0 0 0 0 0 -6.8520 -0.6734 -1.8473 N 0 0 0 0 0 0 -7.1403 -1.6901 -2.5787 C 0 0 0 0 0 0 -8.4789 -1.8857 -3.1582 C 0 0 0 0 0 0 -9.5242 -0.9603 -2.9336 C 0 0 0 0 0 0 -10.7945 -1.1732 -3.5003 C 0 0 0 0 0 0 -11.0238 -2.3109 -4.2928 C 0 0 0 0 0 0 -9.9995 -3.2468 -4.5316 C 0 0 0 0 0 0 -8.7229 -3.0256 -3.9573 C 0 0 0 0 0 0 -10.3270 -4.3290 -5.3231 O 0 0 0 0 0 0 -9.3179 -5.2918 -5.5904 C 0 0 0 0 0 0 -12.2468 -2.5290 -4.8467 O 0 0 0 0 0 0 -3.4772 -8.6356 -3.6142 H 0 0 0 0 0 0 -1.8001 -9.1776 -3.5875 H 0 0 0 0 0 0 -2.9650 -9.8614 -2.4546 H 0 0 0 0 0 0 -1.5100 -8.1836 -1.3036 H 0 0 0 0 0 0 -3.1931 -7.6385 -1.3295 H 0 0 0 0 0 0 -1.0216 -4.5437 -3.7734 H 0 0 0 0 0 0 -0.2654 -2.4755 -2.6451 H 0 0 0 0 0 0 -1.1682 -4.2605 1.1888 H 0 0 0 0 0 0 -1.9124 -6.3045 0.0724 H 0 0 0 0 0 0 3.4705 -1.2712 1.5424 H 0 0 0 0 0 0 4.1013 0.8913 2.5966 H 0 0 0 0 0 0 2.4274 2.7273 2.7656 H 0 0 0 0 0 0 0.1303 2.4042 1.8858 H 0 0 0 0 0 0 -3.6426 0.5269 0.9449 H 0 0 0 0 0 0 -3.1361 1.1465 -0.6143 H 0 0 0 0 0 0 -4.9640 -1.3472 -1.6156 H 0 0 0 0 0 0 -6.3813 -2.4457 -2.7893 H 0 0 0 0 0 0 -9.3602 -0.0811 -2.3257 H 0 0 0 0 0 0 -11.5917 -0.4650 -3.3273 H 0 0 0 0 0 0 -7.9168 -3.7236 -4.1207 H 0 0 0 0 0 0 -9.7283 -6.0768 -6.2257 H 0 0 0 0 0 0 -8.4734 -4.8483 -6.1198 H 0 0 0 0 0 0 -8.9631 -5.7632 -4.6729 H 0 0 0 0 0 0 -12.2154 -3.3355 -5.3434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 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 18 2 0 0 0 13 14 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 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 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 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01479303 > 29.879 > 0.000155283 > 1 $$$$ ZINC01479306 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.1676 -6.3333 -3.4644 C 0 0 0 0 0 0 -2.6400 -5.8619 -2.1085 C 0 0 0 0 0 0 -2.4772 -4.4516 -2.1645 O 0 0 0 0 0 0 -2.0033 -3.8019 -1.0456 C 0 0 0 0 0 0 -1.8083 -2.4108 -1.1556 C 0 0 0 0 0 0 -1.3728 -1.6534 -0.0530 C 0 0 0 0 0 0 -1.1288 -2.2854 1.1860 C 0 0 0 0 0 0 -1.3042 -3.6820 1.3010 C 0 0 0 0 0 0 -1.7379 -4.4357 0.1935 C 0 0 0 0 0 0 -0.7180 -1.5155 2.3169 N 0 0 0 0 0 0 0.6141 -1.4805 2.6027 C 0 0 0 0 0 0 1.4701 -2.1174 1.9801 O 0 0 0 0 0 0 1.0289 -0.6054 3.7489 C 0 0 0 0 0 0 2.3833 -0.4784 4.1282 C 0 0 0 0 0 0 2.7375 0.3565 5.2058 C 0 0 0 0 0 0 1.7394 1.0638 5.9032 C 0 0 0 0 0 0 0.3887 0.9366 5.5247 C 0 0 0 0 0 0 0.0283 0.1023 4.4470 C 0 0 0 0 0 0 -1.3183 -0.0134 4.0934 N 0 0 0 0 0 0 -1.6563 -0.7814 3.1006 C 0 0 0 0 0 0 -3.3941 -1.0398 2.5788 S 0 0 0 0 0 0 -4.2833 0.0294 3.7564 C 0 0 0 0 0 0 -5.8000 0.0547 3.5712 C 0 0 0 0 0 0 -6.5163 0.3744 4.5173 O 0 0 0 0 0 0 -6.2792 -0.2693 2.3599 N 0 0 0 0 0 0 -7.5951 -0.2759 2.0253 N 0 0 0 0 0 0 -7.9567 -0.6869 0.8574 C 0 0 0 0 0 0 -7.0755 -1.2958 -0.1574 C 0 0 0 0 0 0 -7.1358 -0.8350 -1.4897 C 0 0 0 0 0 0 -6.2995 -1.3955 -2.4752 C 0 0 0 0 0 0 -5.4038 -2.4270 -2.1390 C 0 0 0 0 0 0 -5.3577 -2.9121 -0.8177 C 0 0 0 0 0 0 -6.1915 -2.3504 0.1679 C 0 0 0 0 0 0 -4.5883 -2.9452 -3.0996 O 0 0 0 0 0 0 -4.1285 -5.8720 -3.6949 H 0 0 0 0 0 0 -2.4729 -6.0763 -4.2645 H 0 0 0 0 0 0 -3.3048 -7.4146 -3.4756 H 0 0 0 0 0 0 -1.6868 -6.3475 -1.8924 H 0 0 0 0 0 0 -3.3504 -6.1352 -1.3267 H 0 0 0 0 0 0 -2.0041 -1.9161 -2.0965 H 0 0 0 0 0 0 -1.2337 -0.5874 -0.1632 H 0 0 0 0 0 0 -1.1074 -4.1808 2.2393 H 0 0 0 0 0 0 -1.8642 -5.4993 0.3249 H 0 0 0 0 0 0 3.1506 -1.0200 3.5924 H 0 0 0 0 0 0 3.7739 0.4541 5.4960 H 0 0 0 0 0 0 2.0092 1.7045 6.7302 H 0 0 0 0 0 0 -0.3710 1.4817 6.0667 H 0 0 0 0 0 0 -4.0641 -0.3027 4.7718 H 0 0 0 0 0 0 -3.9123 1.0506 3.6682 H 0 0 0 0 0 0 -5.6377 -0.5364 1.6267 H 0 0 0 0 0 0 -9.0064 -0.5686 0.5860 H 0 0 0 0 0 0 -7.8147 -0.0395 -1.7621 H 0 0 0 0 0 0 -6.3409 -1.0303 -3.4914 H 0 0 0 0 0 0 -4.6910 -3.7175 -0.5491 H 0 0 0 0 0 0 -6.1565 -2.7418 1.1750 H 0 0 0 0 0 0 -3.8938 -3.5072 -2.7666 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 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 18 2 0 0 0 13 14 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 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 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 22 23 1 0 0 0 22 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 27 2 0 0 0 27 28 1 0 0 0 27 51 1 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 34 56 1 0 0 0 M END > ZINC01479306 > 29.9102 > 0.000146305 > 1 $$$$ ZINC01479307 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.5883 -7.4911 2.3125 C 0 0 0 0 0 0 2.5465 -6.8425 1.3994 C 0 0 0 0 0 0 1.4584 -6.4076 2.2017 O 0 0 0 0 0 0 0.3768 -5.8265 1.5770 C 0 0 0 0 0 0 -0.7175 -5.4799 2.3938 C 0 0 0 0 0 0 -1.8659 -4.8770 1.8472 C 0 0 0 0 0 0 -1.9296 -4.6056 0.4628 C 0 0 0 0 0 0 -0.8407 -4.9553 -0.3657 C 0 0 0 0 0 0 0.3044 -5.5606 0.1868 C 0 0 0 0 0 0 -3.0811 -3.9695 -0.0931 N 0 0 0 0 0 0 -4.0443 -4.7701 -0.6300 C 0 0 0 0 0 0 -3.9618 -6.0009 -0.6944 O 0 0 0 0 0 0 -5.2645 -4.0798 -1.1655 C 0 0 0 0 0 0 -6.3328 -4.8060 -1.7363 C 0 0 0 0 0 0 -7.4646 -4.1258 -2.2260 C 0 0 0 0 0 0 -7.5287 -2.7214 -2.1454 C 0 0 0 0 0 0 -6.4630 -1.9974 -1.5762 C 0 0 0 0 0 0 -5.3276 -2.6730 -1.0844 C 0 0 0 0 0 0 -4.2810 -1.9338 -0.5276 N 0 0 0 0 0 0 -3.2320 -2.5520 -0.0723 C 0 0 0 0 0 0 -1.7907 -1.6845 0.6535 S 0 0 0 0 0 0 -2.3158 0.0558 0.5269 C 0 0 0 0 0 0 -1.3127 1.0725 1.0730 C 0 0 0 0 0 0 -1.5116 2.2704 0.8813 O 0 0 0 0 0 0 -0.2526 0.6027 1.7509 N 0 0 0 0 0 0 0.7126 1.3821 2.2933 N 0 0 0 0 0 0 1.6737 0.7880 2.9060 C 0 0 0 0 0 0 2.7786 1.5296 3.5341 C 0 0 0 0 0 0 2.8414 2.9424 3.4952 C 0 0 0 0 0 0 3.9107 3.6281 4.1045 C 0 0 0 0 0 0 4.9271 2.9054 4.7585 C 0 0 0 0 0 0 4.8726 1.5004 4.8021 C 0 0 0 0 0 0 3.8032 0.8151 4.1927 C 0 0 0 0 0 0 5.9672 3.5550 5.3521 O 0 0 0 0 0 0 3.1647 -8.3456 2.8406 H 0 0 0 0 0 0 4.4462 -7.8425 1.7393 H 0 0 0 0 0 0 3.9493 -6.7822 3.0578 H 0 0 0 0 0 0 2.2076 -7.5671 0.6571 H 0 0 0 0 0 0 2.9945 -5.9973 0.8748 H 0 0 0 0 0 0 -0.6737 -5.6857 3.4533 H 0 0 0 0 0 0 -2.6935 -4.6256 2.4949 H 0 0 0 0 0 0 -0.8795 -4.7629 -1.4284 H 0 0 0 0 0 0 1.1145 -5.8130 -0.4797 H 0 0 0 0 0 0 -6.2846 -5.8846 -1.7978 H 0 0 0 0 0 0 -8.2822 -4.6814 -2.6626 H 0 0 0 0 0 0 -8.3961 -2.1979 -2.5206 H 0 0 0 0 0 0 -6.5202 -0.9197 -1.5193 H 0 0 0 0 0 0 -3.2571 0.1860 1.0614 H 0 0 0 0 0 0 -2.5089 0.2935 -0.5197 H 0 0 0 0 0 0 -0.1445 -0.3943 1.8673 H 0 0 0 0 0 0 1.6911 -0.3012 2.9745 H 0 0 0 0 0 0 2.0680 3.5102 2.9965 H 0 0 0 0 0 0 3.9374 4.7069 4.0619 H 0 0 0 0 0 0 5.6533 0.9476 5.3044 H 0 0 0 0 0 0 3.7786 -0.2640 4.2367 H 0 0 0 0 0 0 5.9237 4.4957 5.2763 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 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 18 2 0 0 0 13 14 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 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 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 22 23 1 0 0 0 22 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 27 2 0 0 0 27 28 1 0 0 0 27 51 1 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 34 56 1 0 0 0 M END > ZINC01479307 > 32.2017 > 0.000115362 > 1 $$$$ ZINC01479354 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -3.5951 -4.5301 -4.2848 C 0 0 0 0 0 0 -2.9105 -4.3989 -2.9237 C 0 0 0 0 0 0 -2.8359 -3.0183 -2.6002 O 0 0 0 0 0 0 -2.3029 -2.6564 -1.3825 C 0 0 0 0 0 0 -2.2838 -1.2802 -1.0829 C 0 0 0 0 0 0 -1.7913 -0.8162 0.1507 C 0 0 0 0 0 0 -1.3149 -1.7345 1.1131 C 0 0 0 0 0 0 -1.3181 -3.1153 0.8146 C 0 0 0 0 0 0 -1.8039 -3.5731 -0.4249 C 0 0 0 0 0 0 -0.8235 -1.2713 2.3734 N 0 0 0 0 0 0 0.5290 -1.2459 2.5475 C 0 0 0 0 0 0 1.3409 -1.6629 1.7152 O 0 0 0 0 0 0 1.0276 -0.6712 3.8409 C 0 0 0 0 0 0 2.4080 -0.5788 4.1244 C 0 0 0 0 0 0 2.8408 -0.0273 5.3460 C 0 0 0 0 0 0 1.8951 0.4315 6.2830 C 0 0 0 0 0 0 0.5185 0.3388 5.9998 C 0 0 0 0 0 0 0.0799 -0.2123 4.7786 C 0 0 0 0 0 0 -1.2899 -0.3014 4.5221 N 0 0 0 0 0 0 -1.7016 -0.8084 3.3981 C 0 0 0 0 0 0 -3.4777 -1.0159 2.9910 S 0 0 0 0 0 0 -4.2586 -0.3052 4.4769 C 0 0 0 0 0 0 -5.7804 -0.1907 4.4114 C 0 0 0 0 0 0 -6.4260 -0.1550 5.4564 O 0 0 0 0 0 0 -6.3441 -0.1190 3.1955 N 0 0 0 0 0 0 -7.6696 0.0814 2.9732 N 0 0 0 0 0 0 -8.1321 0.0380 1.7705 C 0 0 0 0 0 0 -7.3734 -0.3708 0.5758 C 0 0 0 0 0 0 -7.3712 0.4615 -0.5612 C 0 0 0 0 0 0 -6.6444 0.0958 -1.7202 C 0 0 0 0 0 0 -5.9351 -1.1260 -1.7198 C 0 0 0 0 0 0 -5.9489 -1.9847 -0.6013 C 0 0 0 0 0 0 -6.6733 -1.5959 0.5490 C 0 0 0 0 0 0 -5.2527 -3.1704 -0.7091 O 0 0 0 0 0 0 -5.1696 -4.0077 0.4350 C 0 0 0 0 0 0 -5.2094 -1.4915 -2.8145 O 0 0 0 0 0 0 -6.5764 0.8712 -2.8596 O 0 0 0 0 0 0 -7.3068 2.0871 -2.8998 C 0 0 0 0 0 0 -4.6020 -4.1124 -4.2584 H 0 0 0 0 0 0 -3.0345 -4.0008 -5.0557 H 0 0 0 0 0 0 -3.6733 -5.5751 -4.5845 H 0 0 0 0 0 0 -1.9106 -4.8334 -2.9669 H 0 0 0 0 0 0 -3.4885 -4.9395 -2.1729 H 0 0 0 0 0 0 -2.6587 -0.5734 -1.8100 H 0 0 0 0 0 0 -1.7845 0.2454 0.3515 H 0 0 0 0 0 0 -0.9386 -3.8292 1.5316 H 0 0 0 0 0 0 -1.7875 -4.6350 -0.6149 H 0 0 0 0 0 0 3.1351 -0.9292 3.4047 H 0 0 0 0 0 0 3.8971 0.0438 5.5627 H 0 0 0 0 0 0 2.2252 0.8547 7.2206 H 0 0 0 0 0 0 -0.2005 0.6917 6.7255 H 0 0 0 0 0 0 -3.9882 -0.9100 5.3432 H 0 0 0 0 0 0 -3.8597 0.6944 4.6506 H 0 0 0 0 0 0 -5.7613 -0.1860 2.3734 H 0 0 0 0 0 0 -9.1721 0.3295 1.6180 H 0 0 0 0 0 0 -7.9229 1.3883 -0.5207 H 0 0 0 0 0 0 -6.7184 -2.2312 1.4210 H 0 0 0 0 0 0 -6.1525 -4.3709 0.7375 H 0 0 0 0 0 0 -4.5568 -4.8776 0.1998 H 0 0 0 0 0 0 -4.6981 -3.4915 1.2724 H 0 0 0 0 0 0 -4.6110 -2.2020 -2.6084 H 0 0 0 0 0 0 -6.9610 2.7855 -2.1368 H 0 0 0 0 0 0 -7.1596 2.5610 -3.8702 H 0 0 0 0 0 0 -8.3768 1.9144 -2.7769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 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 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 37 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC01479354 > 33.8343 > 0.000116768 > 1 $$$$ ZINC01479355 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -7.8982 0.4386 -3.2572 C 0 0 0 0 0 0 -6.9220 -0.0532 -2.1871 C 0 0 0 0 0 0 -5.8556 -0.7327 -2.8337 O 0 0 0 0 0 0 -4.8769 -1.3064 -2.0521 C 0 0 0 0 0 0 -3.8854 -2.0510 -2.7208 C 0 0 0 0 0 0 -2.8415 -2.6699 -2.0079 C 0 0 0 0 0 0 -2.7739 -2.5429 -0.6030 C 0 0 0 0 0 0 -3.7668 -1.8044 0.0775 C 0 0 0 0 0 0 -4.8104 -1.1901 -0.6412 C 0 0 0 0 0 0 -1.7008 -3.1443 0.1228 N 0 0 0 0 0 0 -1.9203 -4.3744 0.6665 C 0 0 0 0 0 0 -2.9966 -4.9767 0.5986 O 0 0 0 0 0 0 -0.7620 -5.0040 1.3834 C 0 0 0 0 0 0 -0.8677 -6.2805 1.9782 C 0 0 0 0 0 0 0.2410 -6.8430 2.6401 C 0 0 0 0 0 0 1.4538 -6.1307 2.7074 C 0 0 0 0 0 0 1.5588 -4.8576 2.1142 C 0 0 0 0 0 0 0.4524 -4.2895 1.4503 C 0 0 0 0 0 0 0.5786 -3.0236 0.8728 N 0 0 0 0 0 0 -0.4386 -2.4958 0.2593 C 0 0 0 0 0 0 -0.3960 -0.8337 -0.5103 S 0 0 0 0 0 0 1.3167 -0.3175 -0.1631 C 0 0 0 0 0 0 1.6937 1.0616 -0.7053 C 0 0 0 0 0 0 2.7654 1.5636 -0.3724 O 0 0 0 0 0 0 0.8279 1.6641 -1.5369 N 0 0 0 0 0 0 1.0287 2.8812 -2.0946 N 0 0 0 0 0 0 0.1062 3.3377 -2.8640 C 0 0 0 0 0 0 0.2158 4.6490 -3.5229 C 0 0 0 0 0 0 1.3477 5.4752 -3.3362 C 0 0 0 0 0 0 1.4333 6.7329 -3.9781 C 0 0 0 0 0 0 0.3730 7.1484 -4.8060 C 0 0 0 0 0 0 -0.7679 6.3422 -5.0093 C 0 0 0 0 0 0 -0.8347 5.0866 -4.3576 C 0 0 0 0 0 0 -1.7561 6.8332 -5.8381 O 0 0 0 0 0 0 -2.9097 6.0390 -6.0655 C 0 0 0 0 0 0 0.4823 8.3640 -5.4112 O 0 0 0 0 0 0 2.4978 7.6035 -3.8536 O 0 0 0 0 0 0 3.5852 7.2141 -3.0259 C 0 0 0 0 0 0 -7.4053 1.1182 -3.9525 H 0 0 0 0 0 0 -8.2982 -0.3968 -3.8321 H 0 0 0 0 0 0 -8.7375 0.9684 -2.8069 H 0 0 0 0 0 0 -7.4397 -0.7231 -1.4985 H 0 0 0 0 0 0 -6.5426 0.7972 -1.6186 H 0 0 0 0 0 0 -3.9328 -2.1514 -3.7953 H 0 0 0 0 0 0 -2.0964 -3.2397 -2.5443 H 0 0 0 0 0 0 -3.7339 -1.7074 1.1533 H 0 0 0 0 0 0 -5.5495 -0.6351 -0.0845 H 0 0 0 0 0 0 -1.7984 -6.8285 1.9263 H 0 0 0 0 0 0 0.1602 -7.8198 3.0952 H 0 0 0 0 0 0 2.3052 -6.5606 3.2149 H 0 0 0 0 0 0 2.4932 -4.3175 2.1716 H 0 0 0 0 0 0 2.0048 -1.0494 -0.5867 H 0 0 0 0 0 0 1.4763 -0.3178 0.9156 H 0 0 0 0 0 0 -0.0394 1.2003 -1.7651 H 0 0 0 0 0 0 -0.7953 2.7501 -3.0477 H 0 0 0 0 0 0 2.1442 5.1282 -2.6949 H 0 0 0 0 0 0 -1.6912 4.4440 -4.4893 H 0 0 0 0 0 0 -3.5816 6.5691 -6.7404 H 0 0 0 0 0 0 -2.6534 5.0887 -6.5357 H 0 0 0 0 0 0 -3.4540 5.8518 -5.1391 H 0 0 0 0 0 0 1.3079 8.7507 -5.1570 H 0 0 0 0 0 0 4.0580 6.3011 -3.3909 H 0 0 0 0 0 0 4.3408 7.9996 -3.0300 H 0 0 0 0 0 0 3.2680 7.0682 -1.9923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 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 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 37 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC01479355 > 34.7071 > 9.37857e-05 > 1 $$$$ ZINC01479360 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.2013 2.8117 -4.5669 C 0 0 0 0 0 0 1.1695 3.0082 -3.9179 C 0 0 0 0 0 0 1.0855 2.5907 -2.5630 O 0 0 0 0 0 0 2.2146 2.6975 -1.7762 C 0 0 0 0 0 0 3.4649 3.1783 -2.2341 C 0 0 0 0 0 0 4.5622 3.2443 -1.3569 C 0 0 0 0 0 0 4.4186 2.8411 -0.0171 C 0 0 0 0 0 0 3.1715 2.3847 0.4705 C 0 0 0 0 0 0 2.0816 2.2977 -0.4303 C 0 0 0 0 0 0 0.8560 1.8416 -0.0404 O 0 0 0 0 0 0 3.0175 1.9835 1.8895 C 0 0 0 0 0 0 3.4397 2.6459 2.9152 N 0 0 0 0 0 0 3.9310 3.8956 2.7272 N 0 0 0 0 0 0 4.5665 4.6461 3.6374 C 0 0 0 0 0 0 4.7436 4.3026 4.8038 O 0 0 0 0 0 0 5.1111 5.9885 3.1438 C 0 0 0 0 0 0 4.7500 6.3358 1.3838 S 0 0 0 0 0 0 5.9261 7.6128 1.0917 C 0 0 0 0 0 0 6.4814 8.3787 2.0322 N 0 0 0 0 0 0 7.3575 9.2241 1.3631 N 0 0 0 0 0 0 7.2658 8.9252 0.0587 C 0 0 0 0 0 0 6.3852 7.9235 -0.1292 N 0 0 0 0 0 0 6.0523 7.2839 -1.3447 C 0 0 0 0 0 0 7.0291 6.5422 -2.0430 C 0 0 0 0 0 0 6.7017 5.9143 -3.2600 C 0 0 0 0 0 0 5.3968 6.0193 -3.7833 C 0 0 0 0 0 0 4.4193 6.7571 -3.0841 C 0 0 0 0 0 0 4.7459 7.3890 -1.8690 C 0 0 0 0 0 0 5.0536 5.3459 -5.0961 C 0 0 0 0 0 0 8.0495 9.6090 -0.9698 C 0 0 0 0 0 0 7.4912 9.9680 -2.2128 C 0 0 0 0 0 0 8.3079 10.6090 -3.1570 C 0 0 0 0 0 0 9.6026 10.8985 -2.9331 N 0 0 0 0 0 0 10.1327 10.5667 -1.7411 C 0 0 0 0 0 0 9.4017 9.9198 -0.7337 C 0 0 0 0 0 0 -0.5047 1.7651 -4.5306 H 0 0 0 0 0 0 -0.9640 3.3997 -4.0557 H 0 0 0 0 0 0 -0.1865 3.1195 -5.6125 H 0 0 0 0 0 0 1.4556 4.0597 -3.9767 H 0 0 0 0 0 0 1.9164 2.4192 -4.4528 H 0 0 0 0 0 0 3.6117 3.4979 -3.2537 H 0 0 0 0 0 0 5.5163 3.6058 -1.7134 H 0 0 0 0 0 0 5.2757 2.8835 0.6405 H 0 0 0 0 0 0 0.2718 1.8775 -0.7866 H 0 0 0 0 0 0 2.4914 1.0464 2.0753 H 0 0 0 0 0 0 3.8310 4.2731 1.7948 H 0 0 0 0 0 0 4.7094 6.7907 3.7633 H 0 0 0 0 0 0 6.1907 5.9765 3.2966 H 0 0 0 0 0 0 8.0335 6.4560 -1.6530 H 0 0 0 0 0 0 7.4583 5.3546 -3.7917 H 0 0 0 0 0 0 3.4157 6.8453 -3.4752 H 0 0 0 0 0 0 3.9893 7.9521 -1.3408 H 0 0 0 0 0 0 5.4704 5.9125 -5.9294 H 0 0 0 0 0 0 5.4642 4.3362 -5.1287 H 0 0 0 0 0 0 3.9746 5.2760 -5.2370 H 0 0 0 0 0 0 6.4565 9.7657 -2.4447 H 0 0 0 0 0 0 7.9109 10.8960 -4.1196 H 0 0 0 0 0 0 11.1716 10.8198 -1.5889 H 0 0 0 0 0 0 9.8668 9.6732 0.2103 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 43 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 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 30 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 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 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC01479360 > -19.8623 > 9.77796e-05 > 1 $$$$ ZINC01479361 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.9235 10.6555 -1.3847 C 0 0 0 0 0 0 1.1579 9.9164 -0.2861 C 0 0 0 0 0 0 1.0631 8.5496 -0.6547 O 0 0 0 0 0 0 0.4100 7.6743 0.1898 C 0 0 0 0 0 0 -0.1807 8.0662 1.4156 C 0 0 0 0 0 0 -0.8309 7.1211 2.2270 C 0 0 0 0 0 0 -0.8987 5.7760 1.8249 C 0 0 0 0 0 0 -0.3192 5.3543 0.6083 C 0 0 0 0 0 0 0.3386 6.3182 -0.2100 C 0 0 0 0 0 0 0.9203 5.9752 -1.4010 O 0 0 0 0 0 0 -0.4442 3.9185 0.2739 C 0 0 0 0 0 0 0.0429 3.3974 -0.7952 N 0 0 0 0 0 0 -0.1414 2.0698 -0.9849 N 0 0 0 0 0 0 0.3026 1.3912 -2.0537 C 0 0 0 0 0 0 0.9280 1.9200 -2.9701 O 0 0 0 0 0 0 0.0093 -0.1082 -2.1040 C 0 0 0 0 0 0 -1.1745 -0.6969 -0.8422 S 0 0 0 0 0 0 -1.2375 -2.4023 -1.2941 C 0 0 0 0 0 0 -0.4620 -2.9844 -2.2113 N 0 0 0 0 0 0 -0.8227 -4.3252 -2.2212 N 0 0 0 0 0 0 -1.8020 -4.4697 -1.3169 C 0 0 0 0 0 0 -2.0709 -3.2882 -0.7288 N 0 0 0 0 0 0 -3.0011 -3.0352 0.3027 C 0 0 0 0 0 0 -2.7991 -3.5860 1.5860 C 0 0 0 0 0 0 -3.7366 -3.3496 2.6094 C 0 0 0 0 0 0 -4.8774 -2.5604 2.3567 C 0 0 0 0 0 0 -5.0786 -2.0098 1.0742 C 0 0 0 0 0 0 -4.1432 -2.2459 0.0489 C 0 0 0 0 0 0 -5.8874 -2.3117 3.4580 C 0 0 0 0 0 0 -2.4393 -5.7565 -1.0366 C 0 0 0 0 0 0 -3.8288 -5.8697 -0.8313 C 0 0 0 0 0 0 -4.3669 -7.1356 -0.5529 C 0 0 0 0 0 0 -3.6188 -8.2512 -0.4735 N 0 0 0 0 0 0 -2.2933 -8.1451 -0.6816 C 0 0 0 0 0 0 -1.6590 -6.9254 -0.9607 C 0 0 0 0 0 0 2.9240 10.2401 -1.5074 H 0 0 0 0 0 0 1.4081 10.5702 -2.3416 H 0 0 0 0 0 0 2.0244 11.7146 -1.1489 H 0 0 0 0 0 0 0.1635 10.3516 -0.1761 H 0 0 0 0 0 0 1.6871 10.0198 0.6624 H 0 0 0 0 0 0 -0.1482 9.0894 1.7561 H 0 0 0 0 0 0 -1.2783 7.4304 3.1607 H 0 0 0 0 0 0 -1.4037 5.0674 2.4655 H 0 0 0 0 0 0 0.8297 5.0472 -1.5894 H 0 0 0 0 0 0 -0.9802 3.2859 0.9835 H 0 0 0 0 0 0 -0.6578 1.5671 -0.2764 H 0 0 0 0 0 0 -0.3759 -0.3467 -3.0960 H 0 0 0 0 0 0 0.9539 -0.6414 -1.9917 H 0 0 0 0 0 0 -1.9297 -4.1946 1.7905 H 0 0 0 0 0 0 -3.5768 -3.7790 3.5883 H 0 0 0 0 0 0 -5.9516 -1.4059 0.8709 H 0 0 0 0 0 0 -4.3071 -1.8206 -0.9311 H 0 0 0 0 0 0 -6.6388 -3.1017 3.4651 H 0 0 0 0 0 0 -5.4022 -2.2911 4.4344 H 0 0 0 0 0 0 -6.3945 -1.3569 3.3158 H 0 0 0 0 0 0 -4.4789 -5.0100 -0.8892 H 0 0 0 0 0 0 -5.4277 -7.2558 -0.3890 H 0 0 0 0 0 0 -1.7213 -9.0592 -0.6187 H 0 0 0 0 0 0 -0.5912 -6.8863 -1.1232 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 43 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 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 30 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 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 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC01479361 > -16.9376 > 0.00010422 > 1 $$$$ ZINC01479365 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.0989 -1.8308 3.1025 C 0 0 0 0 0 0 -5.0143 -2.2092 2.1150 C 0 0 0 0 0 0 -5.0662 -1.7319 0.7892 C 0 0 0 0 0 0 -4.0615 -2.0887 -0.1303 C 0 0 0 0 0 0 -2.9995 -2.9258 0.2734 C 0 0 0 0 0 0 -2.9468 -3.4033 1.6002 C 0 0 0 0 0 0 -3.9534 -3.0462 2.5175 C 0 0 0 0 0 0 -2.0006 -3.2991 -0.6519 N 0 0 0 0 0 0 -1.7548 -4.5308 -1.1386 C 0 0 0 0 0 0 -0.6894 -4.5038 -1.9521 N 0 0 0 0 0 0 -0.2449 -3.1888 -1.9875 N 0 0 0 0 0 0 -1.0614 -2.5035 -1.1844 C 0 0 0 0 0 0 -0.9287 -0.7792 -0.8296 S 0 0 0 0 0 0 0.4065 -0.3461 -1.9999 C 0 0 0 0 0 0 0.7938 1.1326 -2.0077 C 0 0 0 0 0 0 1.5396 1.5617 -2.8853 O 0 0 0 0 0 0 0.2944 1.9050 -1.0310 N 0 0 0 0 0 0 0.5483 3.2283 -0.9015 N 0 0 0 0 0 0 -0.0043 3.8465 0.0805 C 0 0 0 0 0 0 0.1840 5.2906 0.3413 C 0 0 0 0 0 0 -0.4815 5.8252 1.4660 C 0 0 0 0 0 0 -0.3626 7.1869 1.7936 C 0 0 0 0 0 0 0.4259 8.0357 0.9984 C 0 0 0 0 0 0 1.1055 7.5295 -0.1360 C 0 0 0 0 0 0 0.9820 6.1572 -0.4610 C 0 0 0 0 0 0 1.6526 5.7028 -1.5648 O 0 0 0 0 0 0 1.8949 8.3076 -0.9587 O 0 0 0 0 0 0 2.0414 9.6863 -0.6578 C 0 0 0 0 0 0 -2.4962 -5.7570 -0.8427 C 0 0 0 0 0 0 -3.9029 -5.7750 -0.7624 C 0 0 0 0 0 0 -4.5442 -6.9862 -0.4605 C 0 0 0 0 0 0 -3.8796 -8.1360 -0.2443 N 0 0 0 0 0 0 -2.5366 -8.1216 -0.3330 C 0 0 0 0 0 0 -1.8027 -6.9621 -0.6239 C 0 0 0 0 0 0 -6.8973 -2.5731 3.0876 H 0 0 0 0 0 0 -5.7010 -1.7753 4.1163 H 0 0 0 0 0 0 -6.5292 -0.8591 2.8580 H 0 0 0 0 0 0 -5.8772 -1.0922 0.4714 H 0 0 0 0 0 0 -4.1109 -1.7188 -1.1447 H 0 0 0 0 0 0 -2.1398 -4.0475 1.9192 H 0 0 0 0 0 0 -3.9081 -3.4200 3.5306 H 0 0 0 0 0 0 0.1022 -0.6237 -3.0098 H 0 0 0 0 0 0 1.2981 -0.9278 -1.7641 H 0 0 0 0 0 0 -0.3212 1.4818 -0.3504 H 0 0 0 0 0 0 -0.6484 3.2953 0.7678 H 0 0 0 0 0 0 -1.0932 5.1919 2.0924 H 0 0 0 0 0 0 -0.8770 7.5830 2.6573 H 0 0 0 0 0 0 0.4942 9.0750 1.2799 H 0 0 0 0 0 0 1.5184 4.7718 -1.7071 H 0 0 0 0 0 0 2.6928 10.1471 -1.4003 H 0 0 0 0 0 0 1.0833 10.2063 -0.6927 H 0 0 0 0 0 0 2.5009 9.8346 0.3203 H 0 0 0 0 0 0 -4.4884 -4.8843 -0.9325 H 0 0 0 0 0 0 -5.6209 -7.0330 -0.3900 H 0 0 0 0 0 0 -2.0327 -9.0614 -0.1619 H 0 0 0 0 0 0 -0.7243 -6.9962 -0.6874 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 12 1 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 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 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 2 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 27 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC01479365 > -14.8734 > 6.9773e-05 > 1 $$$$ ZINC01479410 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.0368 3.3262 3.7858 C 0 0 0 0 0 0 0.3963 2.6257 2.4970 C 0 0 0 0 0 0 0.6119 1.2522 2.7870 O 0 0 0 0 0 0 1.0133 0.4232 1.7594 C 0 0 0 0 0 0 1.2282 0.8404 0.4223 C 0 0 0 0 0 0 1.6278 -0.0856 -0.5661 C 0 0 0 0 0 0 1.8439 -1.4357 -0.2036 C 0 0 0 0 0 0 1.6283 -1.8592 1.1209 C 0 0 0 0 0 0 1.2131 -0.9302 2.0907 C 0 0 0 0 0 0 0.9992 -1.3198 3.3763 O 0 0 0 0 0 0 1.8307 0.3935 -1.9493 C 0 0 0 0 0 0 1.3818 -0.1629 -3.0232 N 0 0 0 0 0 0 0.5781 -1.2512 -2.9267 N 0 0 0 0 0 0 0.0913 -1.9577 -3.9577 C 0 0 0 0 0 0 0.2727 -1.6575 -5.1355 O 0 0 0 0 0 0 -0.7400 -3.1902 -3.6005 C 0 0 0 0 0 0 -0.4064 -3.8269 -1.9218 S 0 0 0 0 0 0 -1.6564 -5.0643 -1.8121 C 0 0 0 0 0 0 -2.4543 -5.4532 -2.8081 N 0 0 0 0 0 0 -3.2552 -6.4587 -2.2799 N 0 0 0 0 0 0 -2.8985 -6.6064 -0.9947 C 0 0 0 0 0 0 -1.9075 -5.7483 -0.6873 N 0 0 0 0 0 0 -1.2272 -5.6122 0.5423 C 0 0 0 0 0 0 -0.3862 -6.6462 1.0055 C 0 0 0 0 0 0 0.3121 -6.4947 2.2191 C 0 0 0 0 0 0 0.1745 -5.3101 2.9718 C 0 0 0 0 0 0 -0.6761 -4.2840 2.5147 C 0 0 0 0 0 0 -1.3762 -4.4331 1.3035 C 0 0 0 0 0 0 0.9394 -5.1311 4.2667 C 0 0 0 0 0 0 -3.5206 -7.5871 -0.1048 C 0 0 0 0 0 0 -3.8137 -7.2914 1.2416 C 0 0 0 0 0 0 -4.3988 -8.2879 2.0378 C 0 0 0 0 0 0 -4.6976 -9.5162 1.5768 N 0 0 0 0 0 0 -4.4279 -9.7955 0.2881 C 0 0 0 0 0 0 -3.8395 -8.8705 -0.5871 C 0 0 0 0 0 0 -0.2149 4.3876 3.6120 H 0 0 0 0 0 0 -0.9575 2.8924 4.1766 H 0 0 0 0 0 0 0.7297 3.2375 4.5560 H 0 0 0 0 0 0 1.3117 3.0847 2.1202 H 0 0 0 0 0 0 -0.3811 2.7386 1.7396 H 0 0 0 0 0 0 1.0789 1.8689 0.1308 H 0 0 0 0 0 0 2.1822 -2.1545 -0.9372 H 0 0 0 0 0 0 1.7843 -2.8934 1.3939 H 0 0 0 0 0 0 0.7611 -0.5531 3.8818 H 0 0 0 0 0 0 2.4005 1.3160 -2.0670 H 0 0 0 0 0 0 0.3805 -1.5792 -1.9915 H 0 0 0 0 0 0 -1.7937 -2.9242 -3.6890 H 0 0 0 0 0 0 -0.5439 -3.9763 -4.3305 H 0 0 0 0 0 0 -0.2652 -7.5534 0.4309 H 0 0 0 0 0 0 0.9594 -7.2882 2.5645 H 0 0 0 0 0 0 -0.7810 -3.3716 3.0853 H 0 0 0 0 0 0 -2.0144 -3.6330 0.9570 H 0 0 0 0 0 0 0.3010 -5.3669 5.1183 H 0 0 0 0 0 0 1.8145 -5.7804 4.3018 H 0 0 0 0 0 0 1.2824 -4.1005 4.3695 H 0 0 0 0 0 0 -3.6027 -6.3211 1.6649 H 0 0 0 0 0 0 -4.6340 -8.0932 3.0738 H 0 0 0 0 0 0 -4.6852 -10.7872 -0.0537 H 0 0 0 0 0 0 -3.6420 -9.1368 -1.6158 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 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 30 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 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 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC01479410 > -30.8756 > 6.69142e-05 > 1 $$$$ ZINC01479411 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.7608 -2.7443 -3.9264 C 0 0 0 0 0 0 -1.1293 -3.4626 -2.7328 C 0 0 0 0 0 0 -0.0694 -2.6576 -2.2384 O 0 0 0 0 0 0 0.6457 -3.1140 -1.1495 C 0 0 0 0 0 0 0.4048 -4.3407 -0.4819 C 0 0 0 0 0 0 1.1914 -4.7247 0.6277 C 0 0 0 0 0 0 2.2279 -3.8708 1.0708 C 0 0 0 0 0 0 2.4732 -2.6514 0.4128 C 0 0 0 0 0 0 1.6836 -2.2818 -0.6894 C 0 0 0 0 0 0 1.9086 -1.1064 -1.3356 O 0 0 0 0 0 0 0.9120 -6.0061 1.2956 C 0 0 0 0 0 0 1.5874 -6.4097 2.3115 N 0 0 0 0 0 0 1.2463 -7.6056 2.8483 N 0 0 0 0 0 0 1.8565 -8.1679 3.9029 C 0 0 0 0 0 0 2.7979 -7.6458 4.4964 O 0 0 0 0 0 0 1.3281 -9.5228 4.3738 C 0 0 0 0 0 0 0.1600 -10.3301 3.2230 S 0 0 0 0 0 0 -0.1259 -11.8234 4.1198 C 0 0 0 0 0 0 0.3066 -12.0723 5.3578 N 0 0 0 0 0 0 -0.1677 -13.3366 5.6813 N 0 0 0 0 0 0 -0.8489 -13.7794 4.6147 C 0 0 0 0 0 0 -0.8373 -12.8529 3.6371 N 0 0 0 0 0 0 -1.4779 -12.9232 2.3809 C 0 0 0 0 0 0 -2.8869 -12.9325 2.3067 C 0 0 0 0 0 0 -3.5257 -13.0226 1.0552 C 0 0 0 0 0 0 -2.7607 -13.1008 -0.1267 C 0 0 0 0 0 0 -1.3527 -13.0908 -0.0521 C 0 0 0 0 0 0 -0.7117 -13.0021 1.1983 C 0 0 0 0 0 0 -3.4502 -13.2034 -1.4716 C 0 0 0 0 0 0 -1.5075 -15.0853 4.5804 C 0 0 0 0 0 0 -1.4743 -15.9056 3.4350 C 0 0 0 0 0 0 -2.1412 -17.1398 3.4717 C 0 0 0 0 0 0 -2.8124 -17.5810 4.5513 N 0 0 0 0 0 0 -2.8339 -16.8030 5.6495 C 0 0 0 0 0 0 -2.2034 -15.5514 5.7115 C 0 0 0 0 0 0 -2.1542 -1.7708 -3.6331 H 0 0 0 0 0 0 -1.0289 -2.5854 -4.7187 H 0 0 0 0 0 0 -2.5833 -3.3263 -4.3423 H 0 0 0 0 0 0 -1.8824 -3.6193 -1.9589 H 0 0 0 0 0 0 -0.7529 -4.4370 -3.0485 H 0 0 0 0 0 0 -0.3826 -5.0012 -0.8093 H 0 0 0 0 0 0 2.8421 -4.1444 1.9178 H 0 0 0 0 0 0 3.2657 -2.0008 0.7531 H 0 0 0 0 0 0 1.2845 -1.0281 -2.0445 H 0 0 0 0 0 0 0.1003 -6.6190 0.8999 H 0 0 0 0 0 0 0.4868 -8.1071 2.4106 H 0 0 0 0 0 0 2.1812 -10.1819 4.5390 H 0 0 0 0 0 0 0.8440 -9.3793 5.3403 H 0 0 0 0 0 0 -3.4835 -12.8758 3.2061 H 0 0 0 0 0 0 -4.6054 -13.0341 1.0075 H 0 0 0 0 0 0 -0.7584 -13.1531 -0.9526 H 0 0 0 0 0 0 0.3681 -12.9965 1.2451 H 0 0 0 0 0 0 -3.6375 -14.2485 -1.7199 H 0 0 0 0 0 0 -4.4052 -12.6770 -1.4612 H 0 0 0 0 0 0 -2.8362 -12.7680 -2.2605 H 0 0 0 0 0 0 -0.9461 -15.6060 2.5426 H 0 0 0 0 0 0 -2.1362 -17.7909 2.6100 H 0 0 0 0 0 0 -3.3740 -17.1881 6.5018 H 0 0 0 0 0 0 -2.2444 -14.9600 6.6152 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 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 30 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 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 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC01479411 > -32.0458 > 8.55544e-05 > 1 $$$$ ZINC01479414 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 10.4608 6.9649 -2.5468 C 0 0 0 0 0 0 9.0922 7.2569 -1.9668 C 0 0 0 0 0 0 7.9377 7.0929 -2.7594 C 0 0 0 0 0 0 6.6658 7.3643 -2.2204 C 0 0 0 0 0 0 6.5437 7.8017 -0.8843 C 0 0 0 0 0 0 7.6993 7.9683 -0.0915 C 0 0 0 0 0 0 8.9700 7.6971 -0.6330 C 0 0 0 0 0 0 5.2697 8.0750 -0.3406 N 0 0 0 0 0 0 4.7974 9.2603 0.0916 C 0 0 0 0 0 0 3.5662 9.1109 0.6030 N 0 0 0 0 0 0 3.2388 7.7668 0.4776 N 0 0 0 0 0 0 4.2952 7.1884 -0.0922 C 0 0 0 0 0 0 4.4000 5.4701 -0.4403 S 0 0 0 0 0 0 5.3794 5.0086 1.0266 C 0 0 0 0 0 0 5.4653 3.5049 1.2837 C 0 0 0 0 0 0 6.3239 3.0648 2.0447 O 0 0 0 0 0 0 4.5599 2.7358 0.6636 N 0 0 0 0 0 0 4.4462 1.3874 0.7935 N 0 0 0 0 0 0 3.4911 0.7764 0.1775 C 0 0 0 0 0 0 2.4085 1.4308 -0.5881 C 0 0 0 0 0 0 2.2153 1.0350 -1.9281 C 0 0 0 0 0 0 1.2234 1.6455 -2.7175 C 0 0 0 0 0 0 0.4132 2.6562 -2.1698 C 0 0 0 0 0 0 0.5770 3.0509 -0.8263 C 0 0 0 0 0 0 1.5657 2.4292 -0.0277 C 0 0 0 0 0 0 1.6983 2.8074 1.2816 O 0 0 0 0 0 0 -0.3115 4.1485 -0.2611 C 0 0 0 0 0 0 0.3990 5.4815 -0.1388 C 0 0 0 0 0 0 -0.1086 6.6599 -0.5311 C 0 0 0 0 0 0 5.4887 10.5489 0.0515 C 0 0 0 0 0 0 6.2512 10.9489 -1.0639 C 0 0 0 0 0 0 6.8978 12.1938 -1.0254 C 0 0 0 0 0 0 6.8237 13.0283 0.0275 N 0 0 0 0 0 0 6.0862 12.6513 1.0885 C 0 0 0 0 0 0 5.4066 11.4256 1.1495 C 0 0 0 0 0 0 10.8900 7.8710 -2.9751 H 0 0 0 0 0 0 11.1387 6.5944 -1.7771 H 0 0 0 0 0 0 10.4006 6.2095 -3.3309 H 0 0 0 0 0 0 8.0224 6.7562 -3.7829 H 0 0 0 0 0 0 5.7868 7.2312 -2.8351 H 0 0 0 0 0 0 7.6193 8.3043 0.9327 H 0 0 0 0 0 0 9.8503 7.8278 -0.0196 H 0 0 0 0 0 0 4.9387 5.4737 1.9090 H 0 0 0 0 0 0 6.3891 5.4064 0.9250 H 0 0 0 0 0 0 3.8906 3.1905 0.0530 H 0 0 0 0 0 0 3.4809 -0.3136 0.2108 H 0 0 0 0 0 0 2.8417 0.2702 -2.3647 H 0 0 0 0 0 0 1.0891 1.3452 -3.7470 H 0 0 0 0 0 0 -0.3384 3.1295 -2.7853 H 0 0 0 0 0 0 2.3830 2.3331 1.7366 H 0 0 0 0 0 0 -1.2102 4.2582 -0.8687 H 0 0 0 0 0 0 -0.6504 3.8485 0.7313 H 0 0 0 0 0 0 1.3784 5.4574 0.3184 H 0 0 0 0 0 0 -1.0863 6.7342 -0.9832 H 0 0 0 0 0 0 0.4571 7.5722 -0.3999 H 0 0 0 0 0 0 6.3409 10.3227 -1.9386 H 0 0 0 0 0 0 7.4913 12.5288 -1.8633 H 0 0 0 0 0 0 6.0407 13.3457 1.9144 H 0 0 0 0 0 0 4.8235 11.1639 2.0211 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 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 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 27 1 0 0 0 25 26 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 2 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC01479414 > -13.5688 > 9.77496e-05 > 1 $$$$ ZINC01479415 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.4679 -2.5485 3.8782 C 0 0 0 0 0 0 -4.5995 -2.7237 2.6493 C 0 0 0 0 0 0 -4.9266 -2.0572 1.4505 C 0 0 0 0 0 0 -4.1229 -2.2246 0.3067 C 0 0 0 0 0 0 -2.9873 -3.0610 0.3576 C 0 0 0 0 0 0 -2.6594 -3.7278 1.5571 C 0 0 0 0 0 0 -3.4653 -3.5598 2.6993 C 0 0 0 0 0 0 -2.1901 -3.2439 -0.7930 N 0 0 0 0 0 0 -2.0274 -4.3759 -1.5047 C 0 0 0 0 0 0 -1.1487 -4.1770 -2.4977 N 0 0 0 0 0 0 -0.7419 -2.8520 -2.4142 N 0 0 0 0 0 0 -1.3905 -2.3340 -1.3689 C 0 0 0 0 0 0 -1.2175 -0.6778 -0.7825 S 0 0 0 0 0 0 -0.1181 -0.0228 -2.0872 C 0 0 0 0 0 0 0.2510 1.4523 -1.9305 C 0 0 0 0 0 0 0.8404 2.0322 -2.8401 O 0 0 0 0 0 0 -0.0891 2.0538 -0.7805 N 0 0 0 0 0 0 0.1726 3.3503 -0.4937 N 0 0 0 0 0 0 -0.2199 3.7990 0.6452 C 0 0 0 0 0 0 -0.0016 5.1942 1.0872 C 0 0 0 0 0 0 -0.4919 5.5403 2.3664 C 0 0 0 0 0 0 -0.3360 6.8430 2.8730 C 0 0 0 0 0 0 0.3175 7.8202 2.1038 C 0 0 0 0 0 0 0.8193 7.5005 0.8267 C 0 0 0 0 0 0 0.6606 6.1906 0.3114 C 0 0 0 0 0 0 1.1518 5.9204 -0.9370 O 0 0 0 0 0 0 1.5221 8.5825 0.0209 C 0 0 0 0 0 0 0.6213 9.2285 -1.0115 C 0 0 0 0 0 0 0.5603 10.5473 -1.2527 C 0 0 0 0 0 0 -2.6736 -5.6662 -1.2638 C 0 0 0 0 0 0 -4.0346 -5.7626 -0.9115 C 0 0 0 0 0 0 -4.5819 -7.0344 -0.6822 C 0 0 0 0 0 0 -3.8687 -8.1708 -0.7840 N 0 0 0 0 0 0 -2.5718 -8.0798 -1.1323 C 0 0 0 0 0 0 -1.9308 -6.8563 -1.3773 C 0 0 0 0 0 0 -6.2402 -3.3175 3.9062 H 0 0 0 0 0 0 -4.8738 -2.6256 4.7894 H 0 0 0 0 0 0 -5.9549 -1.5728 3.8775 H 0 0 0 0 0 0 -5.7957 -1.4165 1.4026 H 0 0 0 0 0 0 -4.3827 -1.7103 -0.6077 H 0 0 0 0 0 0 -1.7937 -4.3731 1.6065 H 0 0 0 0 0 0 -3.2096 -4.0777 3.6129 H 0 0 0 0 0 0 -0.5970 -0.1526 -3.0584 H 0 0 0 0 0 0 0.8056 -0.6020 -2.1070 H 0 0 0 0 0 0 -0.5815 1.5143 -0.0819 H 0 0 0 0 0 0 -0.7422 3.1333 1.3343 H 0 0 0 0 0 0 -0.9977 4.8051 2.9753 H 0 0 0 0 0 0 -0.7184 7.0944 3.8520 H 0 0 0 0 0 0 0.4319 8.8207 2.4954 H 0 0 0 0 0 0 0.9987 5.0136 -1.1869 H 0 0 0 0 0 0 1.9324 9.3412 0.6879 H 0 0 0 0 0 0 2.3760 8.1417 -0.4952 H 0 0 0 0 0 0 0.0107 8.5505 -1.5919 H 0 0 0 0 0 0 1.1650 11.2499 -0.6982 H 0 0 0 0 0 0 -0.0985 10.9416 -2.0126 H 0 0 0 0 0 0 -4.6568 -4.8853 -0.8212 H 0 0 0 0 0 0 -5.6212 -7.1422 -0.4089 H 0 0 0 0 0 0 -2.0285 -9.0097 -1.2131 H 0 0 0 0 0 0 -0.8870 -6.8295 -1.6567 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 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 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 27 1 0 0 0 25 26 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 2 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC01479415 > -17.3938 > 9.94798e-05 > 1 $$$$ ZINC01479528 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 8.1218 2.3545 -3.8803 C 0 0 0 0 0 0 8.0901 3.5720 -2.9558 C 0 0 0 0 0 0 7.4643 4.6422 -3.6493 O 0 0 0 0 0 0 7.1754 5.7900 -2.9464 C 0 0 0 0 0 0 6.3560 6.7398 -3.5883 C 0 0 0 0 0 0 5.9645 7.9189 -2.9268 C 0 0 0 0 0 0 6.4016 8.1632 -1.6093 C 0 0 0 0 0 0 7.2441 7.2341 -0.9671 C 0 0 0 0 0 0 7.6313 6.0551 -1.6312 C 0 0 0 0 0 0 5.9967 9.3337 -0.9347 N 0 0 0 0 0 0 6.7639 10.3785 -0.5666 C 0 0 0 0 0 0 6.0322 11.2762 0.1085 N 0 0 0 0 0 0 4.7427 10.7667 0.1867 N 0 0 0 0 0 0 4.7769 9.5895 -0.4383 C 0 0 0 0 0 0 3.3998 8.4968 -0.5655 S 0 0 0 0 0 0 3.4018 7.9697 1.1727 C 0 0 0 0 0 0 4.6049 7.0871 1.4898 C 0 0 0 0 0 0 5.5511 7.5396 2.1310 O 0 0 0 0 0 0 4.5775 5.8488 0.9770 N 0 0 0 0 0 0 5.5758 4.9415 1.1137 N 0 0 0 0 0 0 5.5946 3.8706 0.3922 C 0 0 0 0 0 0 4.7193 3.5348 -0.7580 C 0 0 0 0 0 0 4.2810 4.5213 -1.6728 C 0 0 0 0 0 0 3.4799 4.1771 -2.7763 C 0 0 0 0 0 0 3.1106 2.8372 -2.9907 C 0 0 0 0 0 0 3.5533 1.8284 -2.1024 C 0 0 0 0 0 0 4.3565 2.1857 -1.0000 C 0 0 0 0 0 0 4.7625 1.1692 -0.1844 O 0 0 0 0 0 0 3.2564 0.4870 -2.2359 O 0 0 0 0 0 0 2.4640 0.0857 -3.3447 C 0 0 0 0 0 0 8.1920 10.5597 -0.8163 C 0 0 0 0 0 0 9.0301 11.0556 0.2007 C 0 0 0 0 0 0 10.4036 11.2116 -0.0631 C 0 0 0 0 0 0 10.8860 10.8698 -1.3376 C 0 0 0 0 0 0 10.0943 10.3997 -2.3205 N 0 0 0 0 0 0 8.7785 10.2532 -2.0603 C 0 0 0 0 0 0 8.6779 2.5716 -4.7925 H 0 0 0 0 0 0 8.5975 1.5049 -3.3904 H 0 0 0 0 0 0 7.1125 2.0562 -4.1645 H 0 0 0 0 0 0 9.1060 3.8490 -2.6707 H 0 0 0 0 0 0 7.5361 3.3222 -2.0496 H 0 0 0 0 0 0 6.0110 6.5491 -4.5941 H 0 0 0 0 0 0 5.3232 8.6280 -3.4306 H 0 0 0 0 0 0 7.5767 7.4093 0.0475 H 0 0 0 0 0 0 8.2651 5.3619 -1.0995 H 0 0 0 0 0 0 2.4835 7.4239 1.3871 H 0 0 0 0 0 0 3.4089 8.8460 1.8226 H 0 0 0 0 0 0 3.7960 5.5593 0.4078 H 0 0 0 0 0 0 6.3422 3.1204 0.6527 H 0 0 0 0 0 0 4.5841 5.5517 -1.5599 H 0 0 0 0 0 0 3.1607 4.9434 -3.4685 H 0 0 0 0 0 0 2.4985 2.6086 -3.8497 H 0 0 0 0 0 0 4.3992 0.3583 -0.5170 H 0 0 0 0 0 0 1.4760 0.5475 -3.3170 H 0 0 0 0 0 0 2.9500 0.3276 -4.2909 H 0 0 0 0 0 0 2.3227 -0.9947 -3.3145 H 0 0 0 0 0 0 8.6270 11.3083 1.1712 H 0 0 0 0 0 0 11.0738 11.5871 0.6959 H 0 0 0 0 0 0 11.9343 10.9773 -1.5743 H 0 0 0 0 0 0 8.1790 9.8836 -2.8788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 1 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 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 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 49 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 29 1 0 0 0 27 28 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 M END > ZINC01479528 > -4.83961 > 0.000140329 > 1 $$$$ ZINC01479529 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -5.0021 2.4789 3.1405 C 0 0 0 0 0 0 -4.1236 1.2292 3.0684 C 0 0 0 0 0 0 -3.8131 0.9836 1.7057 O 0 0 0 0 0 0 -3.0583 -0.1245 1.3926 C 0 0 0 0 0 0 -2.7883 -0.3424 0.0276 C 0 0 0 0 0 0 -2.0042 -1.4341 -0.3879 C 0 0 0 0 0 0 -1.4897 -2.3381 0.5645 C 0 0 0 0 0 0 -1.7643 -2.1360 1.9332 C 0 0 0 0 0 0 -2.5387 -1.0345 2.3467 C 0 0 0 0 0 0 -0.7187 -3.4474 0.1448 N 0 0 0 0 0 0 -1.0877 -4.4224 -0.7119 C 0 0 0 0 0 0 -0.0747 -5.2760 -0.9108 N 0 0 0 0 0 0 0.9909 -4.8195 -0.1489 N 0 0 0 0 0 0 0.5601 -3.7151 0.4602 C 0 0 0 0 0 0 1.5681 -2.7393 1.5272 S 0 0 0 0 0 0 2.4650 -1.8638 0.2138 C 0 0 0 0 0 0 1.5898 -0.8034 -0.4440 C 0 0 0 0 0 0 1.2529 -0.9182 -1.6202 O 0 0 0 0 0 0 1.1866 0.2010 0.3478 N 0 0 0 0 0 0 0.3145 1.1586 -0.0394 N 0 0 0 0 0 0 -0.1111 1.9748 0.8578 C 0 0 0 0 0 0 -1.1239 3.0182 0.5884 C 0 0 0 0 0 0 -1.4256 3.9013 1.6477 C 0 0 0 0 0 0 -2.3857 4.9152 1.4881 C 0 0 0 0 0 0 -3.0662 5.0539 0.2665 C 0 0 0 0 0 0 -2.7877 4.1812 -0.8133 C 0 0 0 0 0 0 -1.8128 3.1685 -0.6499 C 0 0 0 0 0 0 -1.5651 2.3451 -1.7157 O 0 0 0 0 0 0 -3.4191 4.2611 -2.0381 O 0 0 0 0 0 0 -4.4271 5.2424 -2.2216 C 0 0 0 0 0 0 -2.3876 -4.5852 -1.3590 C 0 0 0 0 0 0 -3.5958 -4.4214 -0.6532 C 0 0 0 0 0 0 -4.8141 -4.5813 -1.3375 C 0 0 0 0 0 0 -4.7780 -4.9041 -2.7047 C 0 0 0 0 0 0 -3.6308 -5.0704 -3.3887 N 0 0 0 0 0 0 -2.4640 -4.9180 -2.7261 C 0 0 0 0 0 0 -4.4884 3.3422 2.7186 H 0 0 0 0 0 0 -5.9267 2.3363 2.5808 H 0 0 0 0 0 0 -5.2660 2.7141 4.1715 H 0 0 0 0 0 0 -4.6591 0.3812 3.4981 H 0 0 0 0 0 0 -3.2095 1.3867 3.6429 H 0 0 0 0 0 0 -3.1734 0.3489 -0.7093 H 0 0 0 0 0 0 -1.7927 -1.5655 -1.4403 H 0 0 0 0 0 0 -1.3789 -2.8238 2.6724 H 0 0 0 0 0 0 -2.7211 -0.9106 3.4029 H 0 0 0 0 0 0 2.8112 -2.5768 -0.5361 H 0 0 0 0 0 0 3.3509 -1.3887 0.6340 H 0 0 0 0 0 0 1.4600 0.2034 1.3193 H 0 0 0 0 0 0 0.2722 1.9029 1.8768 H 0 0 0 0 0 0 -0.9206 3.8083 2.5982 H 0 0 0 0 0 0 -2.6060 5.5859 2.3059 H 0 0 0 0 0 0 -3.7996 5.8404 0.1811 H 0 0 0 0 0 0 -0.8737 1.7211 -1.5223 H 0 0 0 0 0 0 -5.2529 5.1015 -1.5231 H 0 0 0 0 0 0 -4.0261 6.2508 -2.1130 H 0 0 0 0 0 0 -4.8309 5.1560 -3.2303 H 0 0 0 0 0 0 -3.5937 -4.1771 0.3987 H 0 0 0 0 0 0 -5.7586 -4.4593 -0.8283 H 0 0 0 0 0 0 -5.6938 -5.0334 -3.2624 H 0 0 0 0 0 0 -1.5665 -5.0551 -3.3118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 1 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 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 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 49 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 29 1 0 0 0 27 28 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 M END > ZINC01479529 > -2.45217 > 0.0001298 > 1 $$$$ ZINC01479557 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -12.5007 6.9494 4.0644 C 0 0 0 0 0 0 -12.4114 5.5150 3.5407 C 0 0 0 0 0 0 -11.9261 5.5562 2.2065 O 0 0 0 0 0 0 -11.7904 4.3691 1.5218 C 0 0 0 0 0 0 -11.3523 4.4544 0.1853 C 0 0 0 0 0 0 -11.1847 3.2953 -0.5954 C 0 0 0 0 0 0 -11.4535 2.0281 -0.0393 C 0 0 0 0 0 0 -11.8912 1.9294 1.2974 C 0 0 0 0 0 0 -12.0596 3.0919 2.0742 C 0 0 0 0 0 0 -11.3004 0.8620 -0.8208 N 0 0 0 0 0 0 -12.2669 0.0161 -1.2322 C 0 0 0 0 0 0 -11.7267 -1.0088 -1.9048 N 0 0 0 0 0 0 -10.3557 -0.7982 -1.9263 N 0 0 0 0 0 0 -10.1439 0.3359 -1.2557 C 0 0 0 0 0 0 -8.5635 1.0600 -0.9461 S 0 0 0 0 0 0 -7.5077 -0.1970 -1.7498 C 0 0 0 0 0 0 -6.0065 0.0824 -1.6727 C 0 0 0 0 0 0 -5.2139 -0.7070 -2.1822 O 0 0 0 0 0 0 -5.6184 1.1993 -1.0387 N 0 0 0 0 0 0 -4.3284 1.5805 -0.8893 N 0 0 0 0 0 0 -4.1013 2.6775 -0.2591 C 0 0 0 0 0 0 -2.7408 3.2083 -0.0256 C 0 0 0 0 0 0 -2.6377 4.4287 0.6810 C 0 0 0 0 0 0 -1.3825 5.0081 0.9488 C 0 0 0 0 0 0 -0.2083 4.3708 0.5109 C 0 0 0 0 0 0 -0.2930 3.1562 -0.1933 C 0 0 0 0 0 0 -1.5450 2.5705 -0.4650 C 0 0 0 0 0 0 -1.5482 1.3903 -1.1536 O 0 0 0 0 0 0 -13.7064 0.1244 -0.9973 C 0 0 0 0 0 0 -14.4628 -1.0244 -0.6933 C 0 0 0 0 0 0 -15.8447 -0.8920 -0.4635 C 0 0 0 0 0 0 -16.4219 0.3855 -0.5549 C 0 0 0 0 0 0 -15.7119 1.4905 -0.8514 N 0 0 0 0 0 0 -14.3882 1.3562 -1.0736 C 0 0 0 0 0 0 -12.8701 6.9691 5.0897 H 0 0 0 0 0 0 -11.5230 7.4314 4.0501 H 0 0 0 0 0 0 -13.1772 7.5461 3.4523 H 0 0 0 0 0 0 -13.3984 5.0507 3.5736 H 0 0 0 0 0 0 -11.7377 4.9351 4.1735 H 0 0 0 0 0 0 -11.1460 5.4241 -0.2440 H 0 0 0 0 0 0 -10.8508 3.3854 -1.6193 H 0 0 0 0 0 0 -12.1017 0.9629 1.7326 H 0 0 0 0 0 0 -12.3971 2.9766 3.0927 H 0 0 0 0 0 0 -7.7840 -0.2805 -2.8015 H 0 0 0 0 0 0 -7.6944 -1.1694 -1.2928 H 0 0 0 0 0 0 -6.3289 1.8000 -0.6438 H 0 0 0 0 0 0 -4.9387 3.2593 0.1299 H 0 0 0 0 0 0 -3.5269 4.9357 1.0267 H 0 0 0 0 0 0 -1.3201 5.9415 1.4899 H 0 0 0 0 0 0 0.7579 4.8102 0.7131 H 0 0 0 0 0 0 0.6094 2.6663 -0.5299 H 0 0 0 0 0 0 -2.4330 1.0656 -1.2955 H 0 0 0 0 0 0 -13.9906 -1.9946 -0.6323 H 0 0 0 0 0 0 -16.4523 -1.7531 -0.2271 H 0 0 0 0 0 0 -17.4797 0.5236 -0.3858 H 0 0 0 0 0 0 -13.8637 2.2664 -1.3228 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 14 1 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 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 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 21 2 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 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 M END > ZINC01479557 > -0.458409 > 0.000107692 > 1 $$$$ ZINC01479558 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.2652 -8.3394 4.2102 C 0 0 0 0 0 0 2.2640 -8.3115 3.0542 C 0 0 0 0 0 0 1.5756 -7.0702 3.0912 O 0 0 0 0 0 0 0.6150 -6.8237 2.1360 C 0 0 0 0 0 0 -0.0504 -5.5840 2.2098 C 0 0 0 0 0 0 -1.0458 -5.2415 1.2755 C 0 0 0 0 0 0 -1.3862 -6.1440 0.2468 C 0 0 0 0 0 0 -0.7280 -7.3882 0.1636 C 0 0 0 0 0 0 0.2656 -7.7277 1.1019 C 0 0 0 0 0 0 -2.3860 -5.8105 -0.6944 N 0 0 0 0 0 0 -3.5785 -6.4128 -0.8777 C 0 0 0 0 0 0 -4.2251 -5.8519 -1.9088 N 0 0 0 0 0 0 -3.4065 -4.8436 -2.3974 N 0 0 0 0 0 0 -2.3083 -4.8601 -1.6396 C 0 0 0 0 0 0 -0.9152 -3.7971 -1.8329 S 0 0 0 0 0 0 -1.4806 -2.8010 -3.2568 C 0 0 0 0 0 0 -0.5622 -1.6218 -3.5755 C 0 0 0 0 0 0 -0.5199 -1.1608 -4.7140 O 0 0 0 0 0 0 0.1545 -1.1412 -2.5498 N 0 0 0 0 0 0 1.0479 -0.1216 -2.6120 N 0 0 0 0 0 0 1.7029 0.2026 -1.5492 C 0 0 0 0 0 0 1.6376 -0.5007 -0.2526 C 0 0 0 0 0 0 1.8308 -1.8983 -0.1633 C 0 0 0 0 0 0 1.7302 -2.5502 1.0790 C 0 0 0 0 0 0 1.4478 -1.8042 2.2362 C 0 0 0 0 0 0 1.2780 -0.4075 2.1763 C 0 0 0 0 0 0 1.3807 0.2415 0.9206 C 0 0 0 0 0 0 1.0125 0.2315 3.3700 O 0 0 0 0 0 0 0.8338 1.6405 3.3479 C 0 0 0 0 0 0 1.3328 -2.4227 3.4417 O 0 0 0 0 0 0 -4.1395 -7.5294 -0.1179 C 0 0 0 0 0 0 -4.8437 -8.5540 -0.7802 C 0 0 0 0 0 0 -5.3672 -9.6210 -0.0271 C 0 0 0 0 0 0 -5.1741 -9.6196 1.3645 C 0 0 0 0 0 0 -4.5093 -8.6432 2.0108 N 0 0 0 0 0 0 -4.0116 -7.6221 1.2832 C 0 0 0 0 0 0 3.9829 -7.5233 4.1233 H 0 0 0 0 0 0 2.7561 -8.2363 5.1686 H 0 0 0 0 0 0 3.8215 -9.2766 4.2239 H 0 0 0 0 0 0 1.5617 -9.1402 3.1570 H 0 0 0 0 0 0 2.7941 -8.4254 2.1073 H 0 0 0 0 0 0 0.2127 -4.8858 2.9922 H 0 0 0 0 0 0 -1.5379 -4.2826 1.3533 H 0 0 0 0 0 0 -0.9808 -8.0879 -0.6201 H 0 0 0 0 0 0 0.7469 -8.6887 1.0057 H 0 0 0 0 0 0 -2.4745 -2.4010 -3.0548 H 0 0 0 0 0 0 -1.5633 -3.4412 -4.1358 H 0 0 0 0 0 0 0.0628 -1.5983 -1.6531 H 0 0 0 0 0 0 2.3484 1.0802 -1.6022 H 0 0 0 0 0 0 2.0548 -2.4786 -1.0481 H 0 0 0 0 0 0 1.8694 -3.6199 1.1448 H 0 0 0 0 0 0 1.2457 1.3088 0.8333 H 0 0 0 0 0 0 0.6366 1.9947 4.3598 H 0 0 0 0 0 0 1.7289 2.1508 2.9895 H 0 0 0 0 0 0 -0.0176 1.9251 2.7281 H 0 0 0 0 0 0 1.1755 -1.7661 4.1076 H 0 0 0 0 0 0 -4.9778 -8.5260 -1.8522 H 0 0 0 0 0 0 -5.9107 -10.4228 -0.5049 H 0 0 0 0 0 0 -5.5633 -10.4220 1.9737 H 0 0 0 0 0 0 -3.4991 -6.8560 1.8455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 1 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 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 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 49 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 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 M END > ZINC01479558 > -9.18794 > 9.86378e-05 > 1 $$$$ ZINC01479559 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.0613 5.3147 3.8961 C 0 0 0 0 0 0 -2.0039 4.0403 3.0522 C 0 0 0 0 0 0 -0.6588 3.8345 2.6450 O 0 0 0 0 0 0 -0.3714 2.7387 1.8620 C 0 0 0 0 0 0 0.9715 2.5753 1.4677 C 0 0 0 0 0 0 1.3616 1.4869 0.6651 C 0 0 0 0 0 0 0.4025 0.5416 0.2476 C 0 0 0 0 0 0 -0.9443 0.6937 0.6364 C 0 0 0 0 0 0 -1.3305 1.7850 1.4383 C 0 0 0 0 0 0 0.7832 -0.5434 -0.5721 N 0 0 0 0 0 0 0.4105 -0.7757 -1.8466 C 0 0 0 0 0 0 0.9328 -1.9303 -2.2783 N 0 0 0 0 0 0 1.6746 -2.4525 -1.2281 N 0 0 0 0 0 0 1.5508 -1.5872 -0.2194 C 0 0 0 0 0 0 2.2692 -1.7741 1.3825 S 0 0 0 0 0 0 3.1993 -3.3226 1.1020 C 0 0 0 0 0 0 4.0016 -3.8168 2.3061 C 0 0 0 0 0 0 4.7436 -4.7888 2.1811 O 0 0 0 0 0 0 3.8475 -3.1506 3.4608 N 0 0 0 0 0 0 4.4823 -3.4593 4.6168 N 0 0 0 0 0 0 4.2362 -2.7204 5.6388 C 0 0 0 0 0 0 4.8662 -2.9578 6.9477 C 0 0 0 0 0 0 5.7790 -4.0193 7.1469 C 0 0 0 0 0 0 6.3665 -4.2228 8.4092 C 0 0 0 0 0 0 6.0437 -3.3667 9.4759 C 0 0 0 0 0 0 5.1379 -2.3028 9.3032 C 0 0 0 0 0 0 4.5503 -2.1043 8.0289 C 0 0 0 0 0 0 4.8886 -1.5207 10.4127 O 0 0 0 0 0 0 3.9806 -0.4374 10.2768 C 0 0 0 0 0 0 6.6041 -3.5517 10.7013 O 0 0 0 0 0 0 -0.4419 0.0667 -2.6824 C 0 0 0 0 0 0 -0.2843 1.4660 -2.7339 C 0 0 0 0 0 0 -1.1474 2.2210 -3.5483 C 0 0 0 0 0 0 -2.1349 1.5467 -4.2865 C 0 0 0 0 0 0 -2.2930 0.2105 -4.2485 N 0 0 0 0 0 0 -1.4560 -0.5104 -3.4723 C 0 0 0 0 0 0 -1.7216 6.1775 3.3229 H 0 0 0 0 0 0 -3.0783 5.5151 4.2332 H 0 0 0 0 0 0 -1.4262 5.2276 4.7779 H 0 0 0 0 0 0 -2.6538 4.1474 2.1823 H 0 0 0 0 0 0 -2.3573 3.1935 3.6427 H 0 0 0 0 0 0 1.7093 3.2973 1.7866 H 0 0 0 0 0 0 2.3970 1.3823 0.3738 H 0 0 0 0 0 0 -1.6876 -0.0242 0.3197 H 0 0 0 0 0 0 -2.3705 1.8675 1.7147 H 0 0 0 0 0 0 2.5062 -4.1124 0.8103 H 0 0 0 0 0 0 3.8897 -3.1810 0.2697 H 0 0 0 0 0 0 3.2217 -2.3581 3.4762 H 0 0 0 0 0 0 3.5402 -1.8840 5.5542 H 0 0 0 0 0 0 6.0353 -4.6847 6.3338 H 0 0 0 0 0 0 7.0636 -5.0345 8.5588 H 0 0 0 0 0 0 3.8525 -1.2985 7.8632 H 0 0 0 0 0 0 2.9852 -0.7841 9.9959 H 0 0 0 0 0 0 3.8911 0.0794 11.2324 H 0 0 0 0 0 0 4.3323 0.2882 9.5421 H 0 0 0 0 0 0 6.2725 -2.8870 11.2897 H 0 0 0 0 0 0 0.4871 1.9588 -2.1610 H 0 0 0 0 0 0 -1.0548 3.2953 -3.6109 H 0 0 0 0 0 0 -2.8155 2.0944 -4.9216 H 0 0 0 0 0 0 -1.6171 -1.5787 -3.4694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 1 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 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 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 49 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 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 M END > ZINC01479559 > -10.7859 > 8.39329e-05 > 1 $$$$ ZINC01482825 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -3.9620 5.9716 4.9295 C 0 0 0 0 0 0 -4.2411 5.6678 3.4533 C 0 0 0 0 0 0 -3.4097 6.5063 2.5335 C 0 0 0 0 0 0 -3.8134 7.7189 2.1505 N 0 0 0 0 0 0 -2.7641 8.1365 1.3551 C 0 0 0 0 0 0 -2.5452 9.3240 0.6246 C 0 0 0 0 0 0 -1.3407 9.4522 -0.1014 C 0 0 0 0 0 0 -0.3983 8.3989 -0.0782 C 0 0 0 0 0 0 -0.5594 7.2451 0.6074 N 0 0 0 0 0 0 -1.7363 7.1563 1.2958 C 0 0 0 0 0 0 -2.1920 6.1082 2.0860 N 0 0 0 0 0 0 -1.4859 4.8643 2.3526 C 0 0 0 0 0 0 -1.9877 3.7355 1.4680 C 0 0 0 0 0 0 -1.8574 3.8247 0.0672 C 0 0 0 0 0 0 -2.3185 2.7788 -0.7549 C 0 0 0 0 0 0 -2.9087 1.6266 -0.1939 C 0 0 0 0 0 0 -3.0375 1.5459 1.2097 C 0 0 0 0 0 0 -2.5753 2.5875 2.0370 C 0 0 0 0 0 0 -3.4000 0.5452 -1.0633 C 0 0 0 0 0 0 -4.4505 0.8226 -1.9647 C 0 0 0 0 0 0 -4.9603 -0.2065 -2.7727 C 0 0 0 0 0 0 -4.4978 -1.4686 -2.7306 N 0 0 0 0 0 0 -3.4805 -1.7368 -1.8841 C 0 0 0 0 0 0 -2.8942 -0.7766 -1.0375 C 0 0 0 0 0 0 -1.5241 -1.2420 0.0421 S 0 0 0 0 0 0 -2.0886 -1.6877 1.3242 O 0 0 0 0 0 0 -0.5015 -0.1868 0.0243 O 0 0 0 0 0 0 -0.7973 -2.6275 -0.6466 N 0 0 0 0 0 0 -0.0878 -2.6205 -1.8405 C 0 0 0 0 0 0 -0.4195 -1.9377 -2.8069 O 0 0 0 0 0 0 1.0685 -3.5758 -1.8956 C 0 0 0 0 0 0 1.8741 -3.8102 -0.7559 C 0 0 0 0 0 0 2.9632 -4.7015 -0.8269 C 0 0 0 0 0 0 3.2604 -5.3569 -2.0369 C 0 0 0 0 0 0 2.4745 -5.1150 -3.1796 C 0 0 0 0 0 0 1.3861 -4.2232 -3.1099 C 0 0 0 0 0 0 0.8981 8.5236 -0.8488 C 0 0 0 0 0 0 -3.5816 10.4287 0.6298 C 0 0 0 0 0 0 -4.5873 5.3599 5.5793 H 0 0 0 0 0 0 -2.9200 5.7768 5.1829 H 0 0 0 0 0 0 -4.1690 7.0188 5.1534 H 0 0 0 0 0 0 -5.2920 5.8613 3.2349 H 0 0 0 0 0 0 -4.0843 4.6118 3.2422 H 0 0 0 0 0 0 -1.1380 10.3490 -0.6702 H 0 0 0 0 0 0 -1.5870 4.6119 3.4081 H 0 0 0 0 0 0 -0.4203 5.0125 2.1700 H 0 0 0 0 0 0 -1.3981 4.6953 -0.3801 H 0 0 0 0 0 0 -2.2097 2.8565 -1.8270 H 0 0 0 0 0 0 -3.4887 0.6720 1.6577 H 0 0 0 0 0 0 -2.6738 2.4968 3.1089 H 0 0 0 0 0 0 -4.8714 1.8156 -2.0262 H 0 0 0 0 0 0 -5.7691 -0.0132 -3.4618 H 0 0 0 0 0 0 -3.1371 -2.7602 -1.8848 H 0 0 0 0 0 0 -0.4961 -3.2531 0.0934 H 0 0 0 0 0 0 1.6774 -3.2977 0.1751 H 0 0 0 0 0 0 3.5777 -4.8768 0.0450 H 0 0 0 0 0 0 4.0979 -6.0378 -2.0919 H 0 0 0 0 0 0 2.7091 -5.6094 -4.1117 H 0 0 0 0 0 0 0.7906 -4.0346 -3.9930 H 0 0 0 0 0 0 1.6223 9.0994 -0.2728 H 0 0 0 0 0 0 1.3289 7.5435 -1.0575 H 0 0 0 0 0 0 0.7337 9.0277 -1.8011 H 0 0 0 0 0 0 -3.5880 10.9291 1.5982 H 0 0 0 0 0 0 -3.3821 11.1697 -0.1440 H 0 0 0 0 0 0 -4.5748 10.0126 0.4575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 38 1 0 0 0 7 8 1 0 0 0 7 44 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 11 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 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 54 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC01482825 > -45.5472 > 8.55325e-05 > 1 $$$$ ZINC01483323 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 4.4628 -3.5207 -7.1139 C 0 0 0 0 0 0 5.1171 -3.9505 -5.9291 O 0 0 0 0 0 0 4.8983 -3.2520 -4.7587 C 0 0 0 0 0 0 4.1629 -2.0426 -4.7150 C 0 0 0 0 0 0 3.9310 -1.3835 -3.4937 C 0 0 0 0 0 0 4.4356 -1.9298 -2.3000 C 0 0 0 0 0 0 5.1716 -3.1351 -2.3126 C 0 0 0 0 0 0 5.4223 -3.7826 -3.5487 C 0 0 0 0 0 0 6.1526 -4.9502 -3.5258 O 0 0 0 0 0 0 7.2654 -5.0148 -4.4068 C 0 0 0 0 0 0 5.7199 -3.7064 -1.0651 C 0 0 0 0 0 0 5.8363 -3.0731 0.1198 C 0 0 0 0 0 0 6.3653 -3.7719 1.2838 C 0 0 0 0 0 0 6.3769 -4.9989 1.3919 O 0 0 0 0 0 0 6.7793 -2.9611 2.2898 N 0 0 0 0 0 0 7.4810 -1.6868 2.0446 C 0 0 0 0 0 0 6.8996 -0.5582 2.9004 C 0 0 0 0 0 0 6.9623 -0.9208 4.3658 C 0 0 0 0 0 0 7.1322 0.0859 5.3386 C 0 0 0 0 0 0 7.2191 -0.2571 6.7007 C 0 0 0 0 0 0 7.1381 -1.6064 7.0912 C 0 0 0 0 0 0 6.9655 -2.6113 6.1202 C 0 0 0 0 0 0 6.8704 -2.2784 4.7499 C 0 0 0 0 0 0 6.6638 -3.3888 3.7081 C 0 0 1 0 0 0 7.4926 -4.0824 3.8557 H 0 0 0 0 0 0 5.3760 -4.1672 4.0104 C 0 0 0 0 0 0 5.4198 -5.4463 4.6008 C 0 0 0 0 0 0 4.2100 -6.1096 4.8638 C 0 0 0 0 0 0 3.0041 -5.4655 4.5427 C 0 0 0 0 0 0 3.0594 -4.1863 3.9652 C 0 0 0 0 0 0 4.2140 -3.5452 3.7050 N 0 0 0 0 0 0 3.1169 -0.1016 -3.4616 C 0 0 0 0 0 0 1.7523 -0.2505 -4.1166 C 0 0 0 0 0 0 1.4245 0.4659 -5.2809 C 0 0 0 0 0 0 0.2211 0.3646 -5.8708 N 0 0 0 0 0 0 -0.6456 -0.4311 -5.2776 C 0 0 0 0 0 0 -0.4674 -1.1586 -4.1887 N 0 0 0 0 0 0 0.7326 -1.0673 -3.6053 C 0 0 0 0 0 0 0.8965 -1.8044 -2.5062 N 0 0 0 0 0 0 -1.8629 -0.5246 -5.8696 N 0 0 0 0 0 0 3.3795 -3.4953 -6.9867 H 0 0 0 0 0 0 4.8152 -2.5380 -7.4295 H 0 0 0 0 0 0 4.6824 -4.2220 -7.9188 H 0 0 0 0 0 0 3.7526 -1.6045 -5.6110 H 0 0 0 0 0 0 4.2341 -1.4212 -1.3699 H 0 0 0 0 0 0 7.6853 -4.0309 -4.6232 H 0 0 0 0 0 0 8.0507 -5.6153 -3.9481 H 0 0 0 0 0 0 6.9924 -5.4976 -5.3451 H 0 0 0 0 0 0 6.0383 -4.7394 -1.1245 H 0 0 0 0 0 0 5.5227 -2.0474 0.2244 H 0 0 0 0 0 0 8.5278 -1.8351 2.3136 H 0 0 0 0 0 0 7.5013 -1.3821 0.9986 H 0 0 0 0 0 0 5.8596 -0.3694 2.6299 H 0 0 0 0 0 0 7.4509 0.3662 2.7238 H 0 0 0 0 0 0 7.1990 1.1236 5.0453 H 0 0 0 0 0 0 7.3480 0.5146 7.4457 H 0 0 0 0 0 0 7.2025 -1.8711 8.1366 H 0 0 0 0 0 0 6.8942 -3.6427 6.4341 H 0 0 0 0 0 0 6.3631 -5.9186 4.8306 H 0 0 0 0 0 0 4.2073 -7.0954 5.3052 H 0 0 0 0 0 0 2.0534 -5.9414 4.7298 H 0 0 0 0 0 0 2.1512 -3.6629 3.7052 H 0 0 0 0 0 0 2.9691 0.2299 -2.4326 H 0 0 0 0 0 0 3.6865 0.6854 -3.9576 H 0 0 0 0 0 0 2.1385 1.1257 -5.7514 H 0 0 0 0 0 0 1.8377 -2.0990 -2.2944 H 0 0 0 0 0 0 0.1850 -2.5009 -2.3498 H 0 0 0 0 0 0 -2.4553 -1.2826 -5.5759 H 0 0 0 0 0 0 -1.9439 -0.1712 -6.8075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 45 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 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 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 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 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 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 40 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC01483323 > 24_S_15_26_23_25 > -154.162 > 0.000104092 > 1 > 24_S_15_26_23_25 $$$$ ZINC01483323 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 5.4388 -3.6769 -7.6098 C 0 0 0 0 0 0 5.6394 -4.2589 -6.3301 O 0 0 0 0 0 0 5.3465 -3.5176 -5.2041 C 0 0 0 0 0 0 4.6617 -2.2784 -5.2599 C 0 0 0 0 0 0 4.3464 -1.5797 -4.0795 C 0 0 0 0 0 0 4.7243 -2.1083 -2.8322 C 0 0 0 0 0 0 5.3832 -3.3529 -2.7470 C 0 0 0 0 0 0 5.7126 -4.0474 -3.9370 C 0 0 0 0 0 0 6.3560 -5.2580 -3.8135 O 0 0 0 0 0 0 7.5468 -5.4222 -4.5724 C 0 0 0 0 0 0 5.7549 -3.9223 -1.4369 C 0 0 0 0 0 0 5.8422 -3.2455 -0.2741 C 0 0 0 0 0 0 6.1549 -3.9414 0.9671 C 0 0 0 0 0 0 6.0032 -5.1530 1.1215 O 0 0 0 0 0 0 6.5331 -3.1231 1.9795 N 0 0 0 0 0 0 7.4476 -1.9885 1.7645 C 0 0 0 0 0 0 6.8685 -0.6987 2.3510 C 0 0 0 0 0 0 6.5345 -0.8756 3.8150 C 0 0 0 0 0 0 6.5636 0.2386 4.6792 C 0 0 0 0 0 0 6.2889 0.0778 6.0496 C 0 0 0 0 0 0 5.9880 -1.1982 6.5592 C 0 0 0 0 0 0 5.9560 -2.3108 5.6975 C 0 0 0 0 0 0 6.2194 -2.1618 4.3162 C 0 0 0 0 0 0 6.1689 -3.3921 3.3938 C 0 0 1 0 0 0 6.9530 -4.0575 3.7571 H 0 0 0 0 0 0 4.8389 -4.1399 3.5714 C 0 0 0 0 0 0 4.7887 -5.3695 4.2584 C 0 0 0 0 0 0 3.5479 -6.0073 4.4165 C 0 0 0 0 0 0 2.4013 -5.3852 3.8965 C 0 0 0 0 0 0 2.5478 -4.1554 3.2351 C 0 0 0 0 0 0 3.7332 -3.5394 3.0692 N 0 0 0 0 0 0 3.5493 -0.2889 -4.1348 C 0 0 0 0 0 0 2.1485 -0.4224 -3.5374 C 0 0 0 0 0 0 1.4919 -1.6640 -3.4767 C 0 0 0 0 0 0 -0.3361 -0.6693 -2.4502 C 0 0 0 0 0 0 0.2205 0.5333 -2.4931 N 0 0 0 0 0 0 1.4402 0.6710 -3.0263 C 0 0 0 0 0 0 1.9290 1.9150 -3.0359 N 0 0 0 0 0 0 -1.5795 -0.7669 -1.8907 N 0 0 0 0 0 0 4.3799 -3.5101 -7.8103 H 0 0 0 0 0 0 5.9818 -2.7363 -7.7126 H 0 0 0 0 0 0 5.8135 -4.3572 -8.3747 H 0 0 0 0 0 0 4.3536 -1.8585 -6.2049 H 0 0 0 0 0 0 4.4635 -1.5671 -1.9356 H 0 0 0 0 0 0 8.0552 -4.4755 -4.7632 H 0 0 0 0 0 0 8.2366 -6.0622 -4.0225 H 0 0 0 0 0 0 7.3389 -5.9107 -5.5244 H 0 0 0 0 0 0 5.9475 -4.9882 -1.4265 H 0 0 0 0 0 0 5.6626 -2.1833 -0.2443 H 0 0 0 0 0 0 8.3842 -2.2225 2.2732 H 0 0 0 0 0 0 7.7249 -1.8363 0.7210 H 0 0 0 0 0 0 5.9617 -0.4091 1.8189 H 0 0 0 0 0 0 7.5842 0.1162 2.2333 H 0 0 0 0 0 0 6.8048 1.2206 4.2984 H 0 0 0 0 0 0 6.3148 0.9314 6.7116 H 0 0 0 0 0 0 5.7804 -1.3243 7.6122 H 0 0 0 0 0 0 5.7187 -3.2832 6.1049 H 0 0 0 0 0 0 5.6876 -5.8251 4.6473 H 0 0 0 0 0 0 3.4770 -6.9546 4.9308 H 0 0 0 0 0 0 1.4293 -5.8426 4.0030 H 0 0 0 0 0 0 1.6860 -3.6510 2.8241 H 0 0 0 0 0 0 4.1162 0.4712 -3.5953 H 0 0 0 0 0 0 3.4624 0.0603 -5.1649 H 0 0 0 0 0 0 1.9194 -2.5903 -3.8426 H 0 0 0 0 0 0 2.8232 2.1468 -3.4396 H 0 0 0 0 0 0 1.3841 2.6840 -2.6746 H 0 0 0 0 0 0 -1.9611 0.0490 -1.4348 H 0 0 0 0 0 0 -1.9788 -1.6636 -1.6670 H 0 0 0 0 0 0 0.2578 -1.7581 -2.9292 N 0 3 0 0 0 0 -0.1787 -2.6834 -2.9043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 44 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 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 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 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 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 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 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 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 37 2 0 0 0 33 34 1 0 0 0 34 64 1 0 0 0 34 69 2 0 0 0 35 36 2 0 0 0 35 39 1 0 0 0 35 69 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 69 70 1 0 0 0 M CHG 1 69 1 M END > ZINC01483323 > 24_S_15_26_23_25 > -100.672 > 7.02088e-05 > 1 > 24_S_15_26_23_25 $$$$ ZINC01484757 3D Structure written by MMmdl. 77 82 0 0 1 0 999 V2000 8.6444 -8.2468 -1.9207 C 0 0 0 0 0 0 7.5997 -7.2004 -1.4291 C 0 0 0 0 0 0 7.8849 -5.7631 -1.8967 C 0 0 2 0 0 0 7.8900 -5.6220 -2.9781 H 0 0 0 0 0 0 9.2405 -5.4362 -1.2340 C 0 0 0 0 0 0 9.1462 -6.1866 0.1094 C 0 0 0 0 0 0 7.7078 -6.7864 0.0749 C 0 0 1 0 0 0 6.6951 -5.5840 0.2193 C 0 0 1 0 0 0 6.8034 -4.9207 -1.1774 C 0 0 0 0 0 0 5.2513 -5.9374 0.6636 C 0 0 0 0 0 0 4.4431 -4.7295 0.6941 N 0 0 0 0 0 0 3.1133 -4.6966 0.5982 C 0 0 0 0 0 0 2.4412 -5.7169 0.4588 O 0 0 0 0 0 0 2.5993 -3.3412 0.6807 C 0 0 0 0 0 0 1.2773 -3.1017 0.5834 C 0 0 0 0 0 0 0.5956 -1.8474 0.6434 C 0 0 0 0 0 0 -0.7458 -1.5516 0.5317 C 0 0 0 0 0 0 -0.9294 -0.1720 0.6553 N 0 0 0 0 0 0 0.2935 0.3113 0.8356 C 0 0 0 0 0 0 1.2364 -0.6344 0.8367 N 0 0 0 0 0 0 2.2252 -0.4834 0.9594 H 0 0 0 0 0 0 7.1005 -4.6190 1.1765 O 0 0 0 0 0 0 7.5068 -7.9710 1.0445 C 0 0 0 0 0 0 7.9396 -7.6244 2.7875 S 0 0 0 0 0 0 9.3700 -7.9055 2.9551 O 0 0 0 0 0 0 7.3872 -6.3223 3.1827 O 0 0 0 0 0 0 7.0636 -8.8412 3.6493 N 0 0 0 0 0 0 5.6426 -8.6382 4.0014 C 0 0 0 0 0 0 4.7000 -9.4485 3.0909 C 0 0 0 0 0 0 5.1008 -10.9334 2.9964 C 0 0 0 0 0 0 6.5913 -11.0584 2.6264 C 0 0 0 0 0 0 7.4993 -10.2469 3.5691 C 0 0 0 0 0 0 4.7620 -11.7003 4.2707 C 0 0 0 0 0 0 3.8772 -12.6894 4.0740 C 0 0 0 0 0 0 3.5162 -12.7080 2.6682 C 0 0 0 0 0 0 4.2177 -11.6902 2.0205 C 0 0 0 0 0 0 4.0611 -11.4659 0.6399 C 0 0 0 0 0 0 3.1740 -12.3010 -0.0752 C 0 0 0 0 0 0 2.4651 -13.3338 0.5852 C 0 0 0 0 0 0 2.6310 -13.5476 1.9719 C 0 0 0 0 0 0 6.2362 -7.7621 -1.9179 C 0 0 0 0 0 0 8.4196 -9.2405 -1.5332 H 0 0 0 0 0 0 8.6266 -8.3223 -3.0084 H 0 0 0 0 0 0 9.6793 -8.0394 -1.6603 H 0 0 0 0 0 0 10.0807 -5.7936 -1.8299 H 0 0 0 0 0 0 9.3804 -4.3636 -1.0918 H 0 0 0 0 0 0 9.3397 -5.5293 0.9572 H 0 0 0 0 0 0 9.9082 -6.9618 0.1830 H 0 0 0 0 0 0 5.8566 -4.9501 -1.7155 H 0 0 0 0 0 0 7.0831 -3.8673 -1.1268 H 0 0 0 0 0 0 5.2449 -6.3597 1.6682 H 0 0 0 0 0 0 4.7843 -6.6881 0.0319 H 0 0 0 0 0 0 4.9740 -3.8793 0.8223 H 0 0 0 0 0 0 3.2818 -2.5176 0.8221 H 0 0 0 0 0 0 0.6213 -3.9517 0.4419 H 0 0 0 0 0 0 -1.5841 -2.2153 0.3735 H 0 0 0 0 0 0 0.5015 1.3635 0.9678 H 0 0 0 0 0 0 7.2309 -5.0776 2.0084 H 0 0 0 0 0 0 6.4833 -8.3207 1.0139 H 0 0 0 0 0 0 8.1358 -8.8082 0.7555 H 0 0 0 0 0 0 5.5010 -8.9400 5.0395 H 0 0 0 0 0 0 5.3875 -7.5788 3.9637 H 0 0 0 0 0 0 4.6859 -9.0049 2.0971 H 0 0 0 0 0 0 3.6752 -9.3621 3.4557 H 0 0 0 0 0 0 6.7435 -10.7197 1.6022 H 0 0 0 0 0 0 6.8924 -12.1071 2.6383 H 0 0 0 0 0 0 8.5370 -10.2990 3.2368 H 0 0 0 0 0 0 7.4821 -10.6749 4.5716 H 0 0 0 0 0 0 5.2025 -11.4521 5.2250 H 0 0 0 0 0 0 3.4763 -13.3726 4.8083 H 0 0 0 0 0 0 4.5997 -10.6761 0.1382 H 0 0 0 0 0 0 3.0324 -12.1491 -1.1356 H 0 0 0 0 0 0 1.7890 -13.9627 0.0245 H 0 0 0 0 0 0 2.0909 -14.3320 2.4814 H 0 0 0 0 0 0 5.4188 -7.0481 -1.9364 H 0 0 0 0 0 0 6.3106 -8.1093 -2.9491 H 0 0 0 0 0 0 5.9193 -8.6181 -1.3224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 6 48 1 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 22 1 0 0 0 9 49 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 51 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 53 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 55 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 56 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 30 36 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 65 1 0 0 0 31 66 1 0 0 0 32 67 1 0 0 0 32 68 1 0 0 0 33 34 2 0 0 0 33 69 1 0 0 0 34 35 1 0 0 0 34 70 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 71 1 0 0 0 38 39 2 0 0 0 38 72 1 0 0 0 39 40 1 0 0 0 39 73 1 0 0 0 40 74 1 0 0 0 41 75 1 0 0 0 41 76 1 0 0 0 41 77 1 0 0 0 M END > ZINC01484757 > 3_R_2_9_5_4 > 7_S_23_8_2_6 > 8_S_22_10_7_9 > -8.39473 > 9.28664e-05 > 1 > 3_R_2_9_5_4 > 7_S_23_8_2_6 > 8_S_22_10_7_9 $$$$ ZINC01485448 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 -2.4478 2.6970 -5.7724 C 0 0 0 0 0 0 -1.8285 2.0374 -4.5247 C 0 0 0 0 0 0 -1.0839 0.7533 -4.9253 C 0 0 0 0 0 0 -0.8918 2.9814 -3.7293 C 0 0 0 0 0 0 -1.5799 4.1741 -3.0318 C 0 0 0 0 0 0 -2.8062 4.2393 -3.0130 O 0 0 0 0 0 0 -0.8232 5.1350 -2.4527 N 0 0 0 0 0 0 -1.3589 6.3741 -1.8784 C 0 0 0 0 0 0 -0.5944 7.6004 -2.4193 C 0 0 1 0 0 0 0.3235 7.7342 -1.8423 H 0 0 0 0 0 0 -0.2345 7.4801 -3.9299 C 0 0 1 0 0 0 0.2160 8.4413 -4.1837 H 0 0 0 0 0 0 0.8144 6.4648 -4.2192 N 0 0 0 0 0 0 1.3974 5.6527 -3.2917 C 0 0 0 0 0 0 2.6116 5.4570 -3.2837 O 0 0 0 0 0 0 0.5938 4.9981 -2.4091 N 0 0 0 0 0 0 1.1164 4.2786 -1.2391 C 0 0 0 0 0 0 1.3910 5.1970 -0.0569 C 0 0 0 0 0 0 0.4995 5.2194 1.0371 C 0 0 0 0 0 0 0.7278 6.0857 2.1238 C 0 0 0 0 0 0 1.8517 6.9349 2.1220 C 0 0 0 0 0 0 2.7469 6.9116 1.0369 C 0 0 0 0 0 0 2.5205 6.0432 -0.0478 C 0 0 0 0 0 0 2.0814 7.7818 3.1647 O 0 0 0 0 0 0 1.4942 6.6620 -5.5142 C 0 0 0 0 0 0 1.8312 5.3716 -6.2519 C 0 0 0 0 0 0 3.1701 4.9455 -6.3783 C 0 0 0 0 0 0 3.4705 3.7421 -7.0450 C 0 0 0 0 0 0 2.4359 2.9613 -7.5927 C 0 0 0 0 0 0 1.0978 3.3842 -7.4724 C 0 0 0 0 0 0 0.7978 4.5859 -6.8018 C 0 0 0 0 0 0 2.7379 1.7977 -8.2355 O 0 0 0 0 0 0 -1.4992 7.2755 -4.8197 C 0 0 0 0 0 0 -1.5716 8.2014 -6.0232 C 0 0 0 0 0 0 -1.6378 9.5978 -5.8325 C 0 0 0 0 0 0 -1.7044 10.4630 -6.9415 C 0 0 0 0 0 0 -1.7118 9.9353 -8.2469 C 0 0 0 0 0 0 -1.6584 8.5418 -8.4420 C 0 0 0 0 0 0 -1.5930 7.6761 -7.3330 C 0 0 0 0 0 0 -1.3445 8.7793 -2.2122 O 0 0 0 0 0 0 -1.6851 2.9967 -6.4884 H 0 0 0 0 0 0 -3.1230 2.0087 -6.2818 H 0 0 0 0 0 0 -3.0316 3.5825 -5.5203 H 0 0 0 0 0 0 -2.6487 1.7428 -3.8671 H 0 0 0 0 0 0 -0.6990 0.2288 -4.0500 H 0 0 0 0 0 0 -1.7431 0.0624 -5.4521 H 0 0 0 0 0 0 -0.2384 0.9707 -5.5795 H 0 0 0 0 0 0 -0.1140 3.3502 -4.3972 H 0 0 0 0 0 0 -0.3867 2.4046 -2.9549 H 0 0 0 0 0 0 -1.3052 6.3336 -0.7912 H 0 0 0 0 0 0 -2.4192 6.4796 -2.1154 H 0 0 0 0 0 0 2.0388 3.7544 -1.4983 H 0 0 0 0 0 0 0.4208 3.4958 -0.9347 H 0 0 0 0 0 0 -0.3680 4.5750 1.0460 H 0 0 0 0 0 0 0.0342 6.0905 2.9518 H 0 0 0 0 0 0 3.6128 7.5582 1.0381 H 0 0 0 0 0 0 3.2227 6.0314 -0.8695 H 0 0 0 0 0 0 1.4759 7.6821 3.8825 H 0 0 0 0 0 0 0.9159 7.2887 -6.1894 H 0 0 0 0 0 0 2.4148 7.2196 -5.3325 H 0 0 0 0 0 0 3.9712 5.5292 -5.9480 H 0 0 0 0 0 0 4.4967 3.4163 -7.1325 H 0 0 0 0 0 0 0.2949 2.7943 -7.8884 H 0 0 0 0 0 0 -0.2294 4.9022 -6.7073 H 0 0 0 0 0 0 1.9860 1.3577 -8.5989 H 0 0 0 0 0 0 -1.5895 6.2372 -5.1389 H 0 0 0 0 0 0 -2.4058 7.4752 -4.2478 H 0 0 0 0 0 0 -1.6374 10.0074 -4.8314 H 0 0 0 0 0 0 -1.7519 11.5315 -6.7894 H 0 0 0 0 0 0 -1.7634 10.5990 -9.0978 H 0 0 0 0 0 0 -1.6701 8.1363 -9.4433 H 0 0 0 0 0 0 -1.5593 6.6098 -7.4975 H 0 0 0 0 0 0 -1.3979 8.9571 -1.2839 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 33 1 0 0 0 13 14 1 0 0 0 13 25 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 52 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 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 57 1 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 64 1 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 33 67 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 38 2 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 38 71 1 0 0 0 39 72 1 0 0 0 40 73 1 0 0 0 M END > ZINC01485448 > 9_S_40_11_8_10 > 11_S_13_9_33_12 > 4.92131 > 7.11211e-05 > 1 > 9_S_40_11_8_10 > 11_S_13_9_33_12 $$$$ ZINC01485703 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -0.1925 8.2899 -0.8030 C 0 0 0 0 0 0 1.0613 7.8797 -1.2955 C 0 0 0 0 0 0 1.3131 6.5150 -1.5340 C 0 0 0 0 0 0 0.3116 5.5544 -1.2761 C 0 0 0 0 0 0 -0.9437 5.9691 -0.7843 C 0 0 0 0 0 0 -1.1950 7.3344 -0.5481 C 0 0 0 0 0 0 0.5808 4.0788 -1.5127 C 0 0 0 0 0 0 1.0425 3.3135 -0.2439 C 0 0 1 0 0 0 0.2099 3.3819 0.4582 H 0 0 0 0 0 0 1.2312 1.7941 -0.4488 C 0 0 2 0 0 0 1.6445 1.3644 0.4665 H 0 0 0 0 0 0 2.1081 1.4041 -1.6497 C 0 0 1 0 0 0 1.5806 1.6447 -2.5756 H 0 0 0 0 0 0 3.4855 2.1139 -1.6948 C 0 0 1 0 0 0 3.3136 3.0175 -2.2820 H 0 0 0 0 0 0 3.8931 2.6186 -0.3660 N 0 0 0 0 0 0 3.5070 3.8464 0.0510 C 0 0 0 0 0 0 4.3432 4.6935 0.3667 O 0 0 0 0 0 0 2.2029 3.9461 0.4290 N 0 0 0 0 0 0 1.8515 4.8247 1.5588 C 0 0 0 0 0 0 1.9594 4.0604 2.8633 C 0 0 0 0 0 0 2.8431 4.3464 3.8334 C 0 0 0 0 0 0 2.9677 3.6186 5.0623 C 0 0 0 0 0 0 3.8541 3.8653 6.0733 C 0 0 0 0 0 0 3.6245 2.9193 7.0451 N 0 0 0 0 0 0 4.1266 2.8424 7.9201 H 0 0 0 0 0 0 2.6340 2.0678 6.7196 N 0 0 0 0 0 0 2.2340 2.4850 5.5280 C 0 0 0 0 0 0 4.9619 1.9233 0.3722 C 0 0 0 0 0 0 4.5329 0.6069 0.9908 C 0 0 0 0 0 0 3.8608 0.5807 2.3432 C 0 0 0 0 0 0 5.2625 0.0395 2.1849 C 0 0 0 0 0 0 4.5939 1.3805 -2.4988 C 0 0 0 0 0 0 4.1511 0.9420 -3.8861 C 0 0 0 0 0 0 4.1138 -0.4299 -4.2186 C 0 0 0 0 0 0 3.6846 -0.8369 -5.4964 C 0 0 0 0 0 0 3.2973 0.1242 -6.4495 C 0 0 0 0 0 0 3.3452 1.4937 -6.1266 C 0 0 0 0 0 0 3.7741 1.9025 -4.8492 C 0 0 0 0 0 0 2.2265 -0.0062 -1.6317 O 0 0 0 0 0 0 -0.0059 1.1582 -0.6545 O 0 0 0 0 0 0 -0.3847 9.3371 -0.6191 H 0 0 0 0 0 0 1.8322 8.6120 -1.4872 H 0 0 0 0 0 0 2.2822 6.2119 -1.9029 H 0 0 0 0 0 0 -1.7154 5.2402 -0.5807 H 0 0 0 0 0 0 -2.1567 7.6482 -0.1687 H 0 0 0 0 0 0 1.3073 3.9975 -2.3184 H 0 0 0 0 0 0 -0.3321 3.6202 -1.8965 H 0 0 0 0 0 0 2.4831 5.7150 1.5885 H 0 0 0 0 0 0 0.8367 5.2126 1.4686 H 0 0 0 0 0 0 1.2705 3.2362 2.9833 H 0 0 0 0 0 0 3.5104 5.1801 3.6647 H 0 0 0 0 0 0 4.6178 4.6226 6.1773 H 0 0 0 0 0 0 1.4309 1.9532 5.0381 H 0 0 0 0 0 0 5.8340 1.7584 -0.2583 H 0 0 0 0 0 0 5.3417 2.5513 1.1821 H 0 0 0 0 0 0 4.1775 -0.1275 0.2708 H 0 0 0 0 0 0 3.7457 1.5236 2.8744 H 0 0 0 0 0 0 3.0555 -0.1366 2.4898 H 0 0 0 0 0 0 5.3914 -1.0402 2.2304 H 0 0 0 0 0 0 6.0749 0.6235 2.6136 H 0 0 0 0 0 0 5.4646 2.0281 -2.6115 H 0 0 0 0 0 0 4.9370 0.4991 -1.9564 H 0 0 0 0 0 0 4.4171 -1.1795 -3.5007 H 0 0 0 0 0 0 3.6565 -1.8875 -5.7485 H 0 0 0 0 0 0 2.9702 -0.1886 -7.4309 H 0 0 0 0 0 0 3.0557 2.2314 -6.8614 H 0 0 0 0 0 0 3.8125 2.9571 -4.6171 H 0 0 0 0 0 0 2.6247 -0.2630 -2.4542 H 0 0 0 0 0 0 0.2288 0.2720 -0.9106 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 41 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 40 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 29 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 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 41 70 1 0 0 0 M END > ZINC01485703 > 8_S_19_10_7_9 > 10_R_41_12_8_11 > 12_R_40_10_14_13 > 14_S_16_12_33_15 > 59.8578 > 7.51496e-05 > 1 > 8_S_19_10_7_9 > 10_R_41_12_8_11 > 12_R_40_10_14_13 > 14_S_16_12_33_15 $$$$ ZINC01486093 3D Structure written by MMmdl. 77 82 0 0 1 0 999 V2000 -2.4339 4.6096 0.9070 C 0 0 0 0 0 0 -2.0012 3.9854 2.2224 C 0 0 0 0 0 0 -2.9103 3.9400 3.3005 C 0 0 0 0 0 0 -2.5344 3.3816 4.5418 C 0 0 0 0 0 0 -1.2465 2.8152 4.6803 C 0 0 0 0 0 0 -0.3332 2.8552 3.6106 C 0 0 0 0 0 0 -0.7033 3.4440 2.3851 C 0 0 0 0 0 0 0.2952 3.5081 1.3045 C 0 0 0 0 0 0 0.6193 2.3755 0.6539 C 0 0 0 0 0 0 1.6433 2.2951 -0.4613 C 0 0 0 0 0 0 1.9103 3.6519 -1.1393 C 0 0 0 0 0 0 1.7914 4.8465 -0.2059 C 0 0 0 0 0 0 0.9852 4.7708 0.9569 C 0 0 0 0 0 0 0.8847 5.9072 1.7931 C 0 0 0 0 0 0 1.5622 7.0989 1.4729 C 0 0 0 0 0 0 2.3543 7.1673 0.3127 C 0 0 0 0 0 0 2.4680 6.0425 -0.5248 C 0 0 0 0 0 0 -3.5290 3.3523 5.6751 C 0 0 0 0 0 0 -4.6807 2.9883 5.4275 O 0 0 0 0 0 0 -3.1441 3.7883 6.9078 N 0 0 0 0 0 0 -4.0768 3.5417 8.0323 C 0 0 0 0 0 0 -3.5372 3.4828 9.4426 C 0 0 0 0 0 0 -4.2248 3.6766 10.6100 C 0 0 0 0 0 0 -3.3268 3.4976 11.6954 C 0 0 0 0 0 0 -2.1013 3.2057 11.1693 C 0 0 0 0 0 0 -2.2239 3.1625 9.7820 N 0 0 0 0 0 0 -1.1676 2.8920 8.8207 C 0 0 0 0 0 0 -0.9609 4.1507 8.0077 C 0 0 0 0 0 0 -1.9655 4.5791 7.1085 C 0 0 0 0 0 0 -1.7851 5.7916 6.3998 C 0 0 0 0 0 0 -0.6141 6.5529 6.5746 C 0 0 0 0 0 0 0.3836 6.1163 7.4654 C 0 0 0 0 0 0 0.2087 4.9194 8.1835 C 0 0 0 0 0 0 -0.8075 2.9525 11.8448 C 0 0 0 0 0 0 -0.4873 1.7909 12.0973 O 0 0 0 0 0 0 -0.0132 4.0117 12.1282 N 0 0 0 0 0 0 -0.3419 5.4087 11.8024 C 0 0 0 0 0 0 -1.2077 6.0643 12.8909 C 0 0 0 0 0 0 -0.3791 6.5996 13.9022 O 0 0 0 0 0 0 1.2928 3.8234 12.7749 C 0 0 0 0 0 0 2.3362 3.2044 11.8266 C 0 0 0 0 0 0 2.7160 4.1442 10.8406 O 0 0 0 0 0 0 -2.2153 3.9401 0.0745 H 0 0 0 0 0 0 -3.5040 4.8166 0.8962 H 0 0 0 0 0 0 -1.9054 5.5483 0.7400 H 0 0 0 0 0 0 -3.9061 4.3450 3.1845 H 0 0 0 0 0 0 -0.9462 2.3611 5.6129 H 0 0 0 0 0 0 0.6584 2.4438 3.7334 H 0 0 0 0 0 0 0.1473 1.4458 0.9382 H 0 0 0 0 0 0 1.3354 1.5575 -1.2028 H 0 0 0 0 0 0 2.5651 1.9240 -0.0123 H 0 0 0 0 0 0 2.8899 3.6427 -1.6185 H 0 0 0 0 0 0 1.1789 3.8012 -1.9343 H 0 0 0 0 0 0 0.2880 5.8714 2.6931 H 0 0 0 0 0 0 1.4755 7.9589 2.1207 H 0 0 0 0 0 0 2.8748 8.0812 0.0654 H 0 0 0 0 0 0 3.0754 6.1019 -1.4163 H 0 0 0 0 0 0 -4.8408 4.3186 7.9840 H 0 0 0 0 0 0 -4.6107 2.6030 7.8703 H 0 0 0 0 0 0 -5.2760 3.9190 10.6778 H 0 0 0 0 0 0 -3.5507 3.5751 12.7494 H 0 0 0 0 0 0 -1.4698 2.0613 8.1823 H 0 0 0 0 0 0 -0.2410 2.5879 9.3061 H 0 0 0 0 0 0 -2.5395 6.1420 5.7097 H 0 0 0 0 0 0 -0.4817 7.4737 6.0252 H 0 0 0 0 0 0 1.2799 6.7034 7.6063 H 0 0 0 0 0 0 0.9705 4.6046 8.8831 H 0 0 0 0 0 0 0.5635 5.9912 11.6231 H 0 0 0 0 0 0 -0.8743 5.4508 10.8517 H 0 0 0 0 0 0 -1.7784 6.8849 12.4537 H 0 0 0 0 0 0 -1.9296 5.3693 13.3201 H 0 0 0 0 0 0 -0.9183 7.0445 14.5395 H 0 0 0 0 0 0 1.6667 4.7620 13.1872 H 0 0 0 0 0 0 1.1588 3.1682 13.6376 H 0 0 0 0 0 0 3.2234 2.9331 12.4003 H 0 0 0 0 0 0 1.9776 2.2879 11.3562 H 0 0 0 0 0 0 3.4777 3.8160 10.3849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 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 18 1 0 0 0 5 6 2 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 11 53 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 54 1 0 0 0 15 16 2 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 56 1 0 0 0 17 57 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 60 1 0 0 0 24 25 2 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 27 63 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 31 32 2 0 0 0 31 65 1 0 0 0 32 33 1 0 0 0 32 66 1 0 0 0 33 67 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 40 1 0 0 0 37 38 1 0 0 0 37 68 1 0 0 0 37 69 1 0 0 0 38 39 1 0 0 0 38 70 1 0 0 0 38 71 1 0 0 0 39 72 1 0 0 0 40 41 1 0 0 0 40 73 1 0 0 0 40 74 1 0 0 0 41 42 1 0 0 0 41 75 1 0 0 0 41 76 1 0 0 0 42 77 1 0 0 0 M END > ZINC01486093 > 79.794 > 6.44665e-05 > 1 $$$$ ZINC01486361 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 -1.3477 -10.7837 6.9543 C 0 0 0 0 0 0 -0.8970 -9.4382 6.9214 O 0 0 0 0 0 0 -1.3989 -8.5989 5.9477 C 0 0 0 0 0 0 -2.3430 -9.0033 4.9739 C 0 0 0 0 0 0 -2.8162 -8.0951 4.0067 C 0 0 0 0 0 0 -3.7375 -8.5359 3.0416 C 0 0 0 0 0 0 -4.2272 -7.6571 2.0534 C 0 0 0 0 0 0 -3.8007 -6.3025 2.0514 C 0 0 0 0 0 0 -2.8522 -5.8509 3.0148 C 0 0 0 0 0 0 -2.3608 -6.7571 3.9947 C 0 0 0 0 0 0 -1.4078 -6.3615 4.9641 C 0 0 0 0 0 0 -0.9256 -7.2686 5.9401 C 0 0 0 0 0 0 -0.0010 -6.9296 6.9074 O 0 0 0 0 0 0 0.5190 -5.6088 6.9204 C 0 0 0 0 0 0 -2.3721 -4.4586 2.9565 C 0 0 0 0 0 0 -2.7442 -3.4922 3.9065 C 0 0 0 0 0 0 -2.2956 -2.1732 3.7384 C 0 0 0 0 0 0 -1.5571 -1.7779 2.6857 N 0 0 0 0 0 0 -1.2144 -2.6858 1.7438 C 0 0 0 0 0 0 -1.5578 -4.0457 1.8919 C 0 0 0 0 0 0 -0.4672 -2.2929 0.5990 N 0 0 0 0 0 0 -0.9682 -2.5457 -0.6496 C 0 0 0 0 0 0 -2.0175 -3.1627 -0.8758 O 0 0 0 0 0 0 -0.1416 -2.0306 -1.7978 C 0 0 0 0 0 0 -0.5586 -2.2255 -3.1343 C 0 0 0 0 0 0 0.2121 -1.7208 -4.1990 C 0 0 0 0 0 0 1.3998 -1.0142 -3.9333 C 0 0 0 0 0 0 1.8216 -0.8181 -2.6039 C 0 0 0 0 0 0 1.0589 -1.3329 -1.5301 C 0 0 0 0 0 0 1.4687 -1.1539 -0.1228 C 0 0 0 0 0 0 0.7184 -1.6065 0.8274 N 0 0 0 0 0 0 2.6980 -0.4721 0.2945 C 0 0 0 0 0 0 3.9511 -1.0181 -0.0338 C 0 0 0 0 0 0 5.0972 -0.3177 0.3837 C 0 0 0 0 0 0 4.9324 0.8788 1.1076 C 0 0 0 0 0 0 3.7268 1.3952 1.4216 N 0 0 0 0 0 0 2.6229 0.7254 1.0293 C 0 0 0 0 0 0 -4.3713 -5.3329 1.0085 C 0 0 0 0 0 0 -3.7403 -5.4442 -0.2513 O 0 0 0 0 0 0 -5.1982 -8.1706 0.9906 C 0 0 0 0 0 0 -5.4449 -9.5635 1.0397 O 0 0 0 0 0 0 -2.4239 -10.8399 7.1228 H 0 0 0 0 0 0 -1.0957 -11.3112 6.0334 H 0 0 0 0 0 0 -0.8584 -11.3055 7.7766 H 0 0 0 0 0 0 -2.7168 -10.0146 4.9483 H 0 0 0 0 0 0 -4.0629 -9.5659 3.0556 H 0 0 0 0 0 0 -1.0421 -5.3485 4.9547 H 0 0 0 0 0 0 1.2375 -5.5148 7.7345 H 0 0 0 0 0 0 1.0419 -5.3763 5.9918 H 0 0 0 0 0 0 -0.2674 -4.8720 7.0893 H 0 0 0 0 0 0 -3.3671 -3.7565 4.7489 H 0 0 0 0 0 0 -2.5572 -1.4095 4.4558 H 0 0 0 0 0 0 -1.2553 -4.7730 1.1514 H 0 0 0 0 0 0 -1.4753 -2.7595 -3.3452 H 0 0 0 0 0 0 -0.1127 -1.8705 -5.2191 H 0 0 0 0 0 0 1.9865 -0.6195 -4.7505 H 0 0 0 0 0 0 2.7312 -0.2647 -2.4218 H 0 0 0 0 0 0 4.0372 -1.9413 -0.5890 H 0 0 0 0 0 0 6.0865 -0.6889 0.1602 H 0 0 0 0 0 0 5.7939 1.4379 1.4418 H 0 0 0 0 0 0 1.6721 1.1639 1.2971 H 0 0 0 0 0 0 -5.4365 -5.5181 0.8766 H 0 0 0 0 0 0 -4.3270 -4.2950 1.3377 H 0 0 0 0 0 0 -3.1820 -4.6822 -0.3905 H 0 0 0 0 0 0 -6.1542 -7.6572 1.0966 H 0 0 0 0 0 0 -4.8050 -7.9313 0.0016 H 0 0 0 0 0 0 -5.9916 -9.7944 0.3041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 40 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 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 48 1 0 0 0 14 49 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 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 53 1 0 0 0 21 31 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 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 M END > ZINC01486361 > 5.73475 > 7.34399e-05 > 1 $$$$ ZINC01486366 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 7.8465 1.8879 -4.7275 C 0 0 0 0 0 0 6.5856 2.5377 -4.6827 O 0 0 0 0 0 0 6.2131 3.1734 -3.5158 C 0 0 0 0 0 0 7.0127 3.2028 -2.3481 C 0 0 0 0 0 0 6.5702 3.8658 -1.1864 C 0 0 0 0 0 0 7.3842 3.8676 -0.0424 C 0 0 0 0 0 0 6.9730 4.5165 1.1392 C 0 0 0 0 0 0 5.7122 5.1742 1.1762 C 0 0 0 0 0 0 4.8868 5.1930 0.0136 C 0 0 0 0 0 0 5.3207 4.5249 -1.1663 C 0 0 0 0 0 0 4.5286 4.4965 -2.3406 C 0 0 0 0 0 0 4.9571 3.8181 -3.5075 C 0 0 0 0 0 0 4.2083 3.7525 -4.6649 O 0 0 0 0 0 0 2.8477 4.1593 -4.6128 C 0 0 0 0 0 0 3.5887 5.8939 0.0219 C 0 0 0 0 0 0 3.5140 7.2949 -0.0657 C 0 0 0 0 0 0 2.2525 7.9075 -0.0846 C 0 0 0 0 0 0 1.1010 7.2158 -0.0259 N 0 0 0 0 0 0 1.1486 5.8644 0.0293 C 0 0 0 0 0 0 2.3806 5.1795 0.0911 C 0 0 0 0 0 0 -0.0432 5.0861 0.0610 N 0 0 0 0 0 0 -0.7705 5.0671 1.3066 C 0 0 0 0 0 0 -0.2814 5.6969 2.4824 C 0 0 0 0 0 0 -1.0038 5.6338 3.6874 C 0 0 0 0 0 0 -2.2201 4.9341 3.7406 C 0 0 0 0 0 0 -2.7155 4.3046 2.5855 C 0 0 0 0 0 0 -2.0056 4.3739 1.3641 C 0 0 0 0 0 0 -2.4965 3.7193 0.1347 C 0 0 0 0 0 0 -1.7303 3.7397 -0.9741 C 0 0 0 0 0 0 -0.4535 4.4362 -1.0643 C 0 0 0 0 0 0 0.2145 4.4066 -2.1005 O 0 0 0 0 0 0 -3.7545 2.9564 0.0879 C 0 0 0 0 0 0 -4.9851 3.5849 0.3478 C 0 0 0 0 0 0 -6.1586 2.8164 0.2706 C 0 0 0 0 0 0 -6.1605 1.5065 -0.0419 N 0 0 0 0 0 0 -4.9799 0.9117 -0.2995 C 0 0 0 0 0 0 -3.7512 1.5916 -0.2522 C 0 0 0 0 0 0 5.2481 5.8534 2.4699 C 0 0 0 0 0 0 5.1602 4.9608 3.5629 O 0 0 0 0 0 0 7.8856 4.4675 2.3637 C 0 0 0 0 0 0 9.2487 4.2354 2.0607 O 0 0 0 0 0 0 7.9874 1.4470 -5.7142 H 0 0 0 0 0 0 8.6637 2.5910 -4.5613 H 0 0 0 0 0 0 7.9057 1.0817 -3.9952 H 0 0 0 0 0 0 7.9746 2.7158 -2.3212 H 0 0 0 0 0 0 8.3363 3.3575 -0.0687 H 0 0 0 0 0 0 3.5760 4.9999 -2.3480 H 0 0 0 0 0 0 2.7575 5.2341 -4.4513 H 0 0 0 0 0 0 2.3674 3.9299 -5.5637 H 0 0 0 0 0 0 2.3000 3.6293 -3.8321 H 0 0 0 0 0 0 4.4121 7.8915 -0.1335 H 0 0 0 0 0 0 2.1654 8.9820 -0.1494 H 0 0 0 0 0 0 2.4015 4.1002 0.1464 H 0 0 0 0 0 0 0.6528 6.2391 2.4896 H 0 0 0 0 0 0 -0.6207 6.1192 4.5735 H 0 0 0 0 0 0 -2.7730 4.8773 4.6673 H 0 0 0 0 0 0 -3.6472 3.7633 2.6562 H 0 0 0 0 0 0 -2.0794 3.2332 -1.8618 H 0 0 0 0 0 0 -5.0341 4.6351 0.5963 H 0 0 0 0 0 0 -7.1215 3.2656 0.4647 H 0 0 0 0 0 0 -5.0157 -0.1380 -0.5512 H 0 0 0 0 0 0 -2.8309 1.0682 -0.4659 H 0 0 0 0 0 0 5.9395 6.6604 2.7142 H 0 0 0 0 0 0 4.2734 6.3276 2.3784 H 0 0 0 0 0 0 4.7840 5.4181 4.3002 H 0 0 0 0 0 0 7.8369 5.4042 2.9174 H 0 0 0 0 0 0 7.5328 3.6785 3.0292 H 0 0 0 0 0 0 9.7303 4.1823 2.8720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 40 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 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 48 1 0 0 0 14 49 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 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 53 1 0 0 0 21 30 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 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 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 29 58 1 0 0 0 30 31 2 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 41 68 1 0 0 0 M END > ZINC01486366 > -9.87266 > 8.97004e-05 > 1 $$$$ ZINC01487885 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 2.1363 10.2140 -5.7267 C 0 0 0 0 0 0 1.9995 8.8272 -6.3637 C 0 0 0 0 0 0 0.5574 8.3598 -6.3992 C 0 0 0 0 0 0 0.0266 7.6261 -5.3163 C 0 0 0 0 0 0 -1.3144 7.1954 -5.3442 C 0 0 0 0 0 0 -2.1187 7.4965 -6.4597 C 0 0 0 0 0 0 -1.5995 8.2347 -7.5408 C 0 0 0 0 0 0 -0.2590 8.6679 -7.5089 C 0 0 0 0 0 0 -3.8097 6.9091 -6.5246 S 0 0 0 0 0 0 -4.2817 6.6287 -5.1616 O 0 0 0 0 0 0 -4.5707 7.7807 -7.4297 O 0 0 0 0 0 0 -3.6551 5.4066 -7.3308 N 0 0 2 0 0 0 -2.9231 4.3214 -6.6703 C 0 0 1 0 0 0 -2.7917 4.6038 -5.6239 H 0 0 0 0 0 0 -3.7391 3.0430 -6.6500 C 0 0 0 0 0 0 -4.9887 3.0320 -5.9952 C 0 0 0 0 0 0 -5.7642 1.8552 -5.9452 C 0 0 0 0 0 0 -5.2558 0.6707 -6.5234 C 0 0 0 0 0 0 -4.0063 0.6771 -7.1731 C 0 0 0 0 0 0 -3.2485 1.8610 -7.2537 C 0 0 0 0 0 0 -2.0337 1.8090 -7.8989 O 0 0 0 0 0 0 -1.4883 3.0263 -8.4079 C 0 0 0 0 0 0 -1.5293 4.1295 -7.3133 C 0 0 2 0 0 0 -1.1494 5.0733 -7.7071 H 0 0 0 0 0 0 -0.6322 3.7528 -6.2924 O 0 0 0 0 0 0 -0.0467 2.6983 -8.8458 C 0 0 0 0 0 0 -2.2914 3.4315 -9.6622 C 0 0 0 0 0 0 -7.0827 1.8650 -5.2219 C 0 0 0 0 0 0 -7.1156 2.2322 -4.0481 O 0 0 0 0 0 0 -8.1933 1.4754 -5.8967 N 0 0 0 0 0 0 -8.2375 1.2335 -7.3434 C 0 0 0 0 0 0 -9.4866 1.3599 -5.2105 C 0 0 0 0 0 0 -10.2095 2.7150 -5.1194 C 0 0 0 0 0 0 -11.5519 2.5877 -4.4280 C 0 0 0 0 0 0 -12.7321 2.3986 -5.1698 C 0 0 0 0 0 0 -13.9499 2.2759 -4.4769 C 0 0 0 0 0 0 -14.0424 2.3256 -3.1344 N 0 0 0 0 0 0 -12.9097 2.5045 -2.4276 C 0 0 0 0 0 0 -11.6444 2.6381 -3.0258 C 0 0 0 0 0 0 1.5678 10.9605 -6.2822 H 0 0 0 0 0 0 1.7702 10.2127 -4.6995 H 0 0 0 0 0 0 3.1782 10.5341 -5.7084 H 0 0 0 0 0 0 2.5998 8.1033 -5.8107 H 0 0 0 0 0 0 2.3999 8.8425 -7.3783 H 0 0 0 0 0 0 0.6445 7.3907 -4.4614 H 0 0 0 0 0 0 -1.7265 6.6298 -4.5208 H 0 0 0 0 0 0 -2.2330 8.4689 -8.3842 H 0 0 0 0 0 0 0.1391 9.2400 -8.3349 H 0 0 0 0 0 0 -3.3386 5.5788 -8.2805 H 0 0 0 0 0 0 -5.3545 3.9369 -5.5267 H 0 0 0 0 0 0 -5.8182 -0.2496 -6.4609 H 0 0 0 0 0 0 -3.6246 -0.2321 -7.6145 H 0 0 0 0 0 0 -0.8470 2.8567 -6.0668 H 0 0 0 0 0 0 -0.0360 1.9549 -9.6432 H 0 0 0 0 0 0 0.4676 3.5870 -9.2121 H 0 0 0 0 0 0 0.5466 2.2894 -8.0277 H 0 0 0 0 0 0 -3.3447 3.6048 -9.4426 H 0 0 0 0 0 0 -1.8921 4.3409 -10.1117 H 0 0 0 0 0 0 -2.2538 2.6471 -10.4187 H 0 0 0 0 0 0 -7.9221 0.2152 -7.5708 H 0 0 0 0 0 0 -9.2439 1.3652 -7.7423 H 0 0 0 0 0 0 -7.5940 1.9249 -7.8901 H 0 0 0 0 0 0 -10.1195 0.6370 -5.7268 H 0 0 0 0 0 0 -9.3436 0.9517 -4.2076 H 0 0 0 0 0 0 -9.6006 3.4352 -4.5704 H 0 0 0 0 0 0 -10.3571 3.1355 -6.1148 H 0 0 0 0 0 0 -12.7164 2.3484 -6.2483 H 0 0 0 0 0 0 -14.8743 2.1312 -5.0163 H 0 0 0 0 0 0 -13.0142 2.5395 -1.3532 H 0 0 0 0 0 0 -10.7652 2.7763 -2.4126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 48 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 49 1 0 0 0 13 14 1 0 0 0 13 23 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 50 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 36 68 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 38 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC01487885 > 13_S_12_23_15_14 > 23_R_25_22_13_24 > -32.316 > 8.95633e-05 > 1 > 12_S_9_13_49 > 13_S_12_23_15_14 > 23_R_25_22_13_24 $$$$ ZINC01487907 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 0.3248 -5.7309 7.0976 C 0 0 0 0 0 0 -0.2327 -7.0353 7.0443 O 0 0 0 0 0 0 -1.1009 -7.3459 6.0194 C 0 0 0 0 0 0 -1.5017 -6.4215 5.0257 C 0 0 0 0 0 0 -2.4016 -6.7971 4.0000 C 0 0 0 0 0 0 -2.8916 -8.1244 3.9555 C 0 0 0 0 0 0 -2.4909 -9.0360 4.9474 C 0 0 0 0 0 0 -1.6026 -8.6644 5.9823 C 0 0 0 0 0 0 -1.1831 -9.5256 6.9752 O 0 0 0 0 0 0 -1.6526 -10.8647 6.9538 C 0 0 0 0 0 0 -3.7252 -8.5497 2.9917 N 0 0 0 0 0 0 -4.1132 -7.6958 2.0299 C 0 0 0 0 0 0 -3.7101 -6.3419 1.9915 C 0 0 0 0 0 0 -2.8199 -5.8836 2.9979 C 0 0 0 0 0 0 -2.3333 -4.4956 2.9564 C 0 0 0 0 0 0 -2.6970 -3.5413 3.9209 C 0 0 0 0 0 0 -2.2576 -2.2190 3.7575 C 0 0 0 0 0 0 -1.5402 -1.8107 2.6953 N 0 0 0 0 0 0 -1.2087 -2.7079 1.7396 C 0 0 0 0 0 0 -1.5353 -4.0707 1.8844 C 0 0 0 0 0 0 -0.4917 -2.3012 0.5814 N 0 0 0 0 0 0 -1.0362 -2.5165 -0.6564 C 0 0 0 0 0 0 -2.1048 -3.1078 -0.8648 O 0 0 0 0 0 0 -0.2348 -1.9914 -1.8179 C 0 0 0 0 0 0 -0.6952 -2.1491 -3.1451 C 0 0 0 0 0 0 0.0528 -1.6352 -4.2215 C 0 0 0 0 0 0 1.2610 -0.9565 -3.9769 C 0 0 0 0 0 0 1.7260 -0.7975 -2.6571 C 0 0 0 0 0 0 0.9864 -1.3219 -1.5719 C 0 0 0 0 0 0 1.4420 -1.1817 -0.1744 C 0 0 0 0 0 0 0.7126 -1.6418 0.7885 N 0 0 0 0 0 0 2.6958 -0.5315 0.2198 C 0 0 0 0 0 0 3.9281 -1.0922 -0.1587 C 0 0 0 0 0 0 5.0991 -0.4219 0.2388 C 0 0 0 0 0 0 4.9784 0.7607 0.9935 C 0 0 0 0 0 0 3.7926 1.2913 1.3556 N 0 0 0 0 0 0 2.6652 0.6506 0.9823 C 0 0 0 0 0 0 -4.2237 -5.4050 0.8953 C 0 0 0 0 0 0 -3.5018 -5.5603 -0.3081 O 0 0 0 0 0 0 -4.9642 -8.3092 0.9278 C 0 0 0 0 0 0 -4.3184 -8.2462 -0.3252 O 0 0 0 0 0 0 0.9094 -5.5096 6.2036 H 0 0 0 0 0 0 -0.4480 -4.9715 7.2242 H 0 0 0 0 0 0 0.9956 -5.6628 7.9539 H 0 0 0 0 0 0 -1.1158 -5.4167 5.0445 H 0 0 0 0 0 0 -2.8885 -10.0336 4.8766 H 0 0 0 0 0 0 -2.7382 -10.9077 7.0508 H 0 0 0 0 0 0 -1.3491 -11.3786 6.0408 H 0 0 0 0 0 0 -1.2248 -11.4086 7.7957 H 0 0 0 0 0 0 -3.3104 -3.8158 4.7669 H 0 0 0 0 0 0 -2.5130 -1.4624 4.4846 H 0 0 0 0 0 0 -1.2462 -4.7887 1.1295 H 0 0 0 0 0 0 -1.6274 -2.6614 -3.3405 H 0 0 0 0 0 0 -0.3049 -1.7566 -5.2345 H 0 0 0 0 0 0 1.8305 -0.5548 -4.8030 H 0 0 0 0 0 0 2.6511 -0.2651 -2.4911 H 0 0 0 0 0 0 3.9804 -2.0040 -0.7364 H 0 0 0 0 0 0 6.0741 -0.8055 -0.0230 H 0 0 0 0 0 0 5.8599 1.2967 1.3134 H 0 0 0 0 0 0 1.7313 1.0999 1.2886 H 0 0 0 0 0 0 -5.2781 -5.6004 0.6994 H 0 0 0 0 0 0 -4.1966 -4.3586 1.1997 H 0 0 0 0 0 0 -3.1783 -4.7016 -0.5842 H 0 0 0 0 0 0 -5.1881 -9.3537 1.1505 H 0 0 0 0 0 0 -5.9229 -7.7938 0.8742 H 0 0 0 0 0 0 -3.9475 -7.3652 -0.3976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 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 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 10 49 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 38 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 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 52 1 0 0 0 21 31 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 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 38 39 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 40 64 1 0 0 0 40 65 1 0 0 0 41 66 1 0 0 0 M END > ZINC01487907 > -56.8827 > 0.000102941 > 1 $$$$ ZINC01489197 3D Structure written by MMmdl. 74 80 0 0 1 0 999 V2000 2.7120 5.3231 6.4796 C 0 0 0 0 0 0 2.0368 5.7905 5.3357 C 0 0 0 0 0 0 1.6456 4.8867 4.3295 C 0 0 0 0 0 0 1.9332 3.5115 4.4622 C 0 0 0 0 0 0 2.6063 3.0459 5.6110 C 0 0 0 0 0 0 2.9953 3.9506 6.6177 C 0 0 0 0 0 0 1.5356 2.5366 3.3673 C 0 0 0 0 0 0 2.7205 2.1545 2.4430 C 0 0 1 0 0 0 3.4010 1.6130 3.1007 H 0 0 0 0 0 0 2.4316 1.1768 1.2910 C 0 0 2 0 0 0 3.2996 1.1471 0.6278 H 0 0 0 0 0 0 1.1980 1.5061 0.4424 C 0 0 2 0 0 0 1.2484 0.8628 -0.4383 H 0 0 0 0 0 0 0.9886 2.9724 -0.0517 C 0 0 1 0 0 0 -0.4677 3.4900 0.1050 C 0 0 0 0 0 0 -0.3189 5.0022 -0.0773 C 0 0 0 0 0 0 1.1872 5.1338 -0.3299 C 0 0 1 0 0 0 1.5491 6.1488 -0.1518 H 0 0 0 0 0 0 1.7544 4.0934 0.5296 N 0 0 0 0 0 0 3.0152 4.2241 1.0283 C 0 0 0 0 0 0 3.6989 5.2138 0.7571 O 0 0 0 0 0 0 3.4634 3.3151 1.9331 N 0 0 0 0 0 0 4.8711 3.3520 2.3765 C 0 0 0 0 0 0 5.7531 2.4491 1.5252 C 0 0 0 0 0 0 6.3600 1.3105 2.0986 C 0 0 0 0 0 0 7.1373 0.4489 1.3010 C 0 0 0 0 0 0 7.3033 0.7423 -0.0641 C 0 0 0 0 0 0 6.7127 1.8832 -0.6694 C 0 0 0 0 0 0 5.9393 2.7325 0.1523 C 0 0 0 0 0 0 7.1086 1.8290 -2.0453 C 0 0 0 0 0 0 7.8577 0.7798 -2.2930 N 0 0 0 0 0 0 7.9779 0.1316 -1.1058 N 0 0 0 0 0 0 8.5258 -0.7142 -1.0423 H 0 0 0 0 0 0 1.5178 4.6133 -1.7423 C 0 0 2 0 0 0 0.8437 5.0270 -2.4946 H 0 0 0 0 0 0 1.3580 3.0986 -1.5478 C 0 0 0 0 0 0 2.8680 4.9249 -2.0348 O 0 0 0 0 0 0 3.2515 4.7437 -3.3886 C 0 0 0 0 0 0 4.7537 4.8733 -3.5706 C 0 0 0 0 0 0 5.5572 5.4430 -2.5584 C 0 0 0 0 0 0 6.9497 5.5559 -2.7366 C 0 0 0 0 0 0 7.5460 5.1067 -3.9306 C 0 0 0 0 0 0 6.7485 4.5443 -4.9462 C 0 0 0 0 0 0 5.3557 4.4288 -4.7664 C 0 0 0 0 0 0 0.0960 0.9871 1.1510 O 0 0 0 0 0 0 2.2791 -0.1377 1.8133 O 0 0 0 0 0 0 3.0112 6.0176 7.2513 H 0 0 0 0 0 0 1.8195 6.8435 5.2288 H 0 0 0 0 0 0 1.1309 5.2562 3.4538 H 0 0 0 0 0 0 2.8278 1.9944 5.7231 H 0 0 0 0 0 0 3.5109 3.5922 7.4968 H 0 0 0 0 0 0 0.7140 2.9757 2.8044 H 0 0 0 0 0 0 1.1233 1.6376 3.8274 H 0 0 0 0 0 0 -0.8749 3.2903 1.0969 H 0 0 0 0 0 0 -1.1489 3.0419 -0.6194 H 0 0 0 0 0 0 -0.6085 5.5316 0.8315 H 0 0 0 0 0 0 -0.9191 5.3904 -0.9012 H 0 0 0 0 0 0 5.2860 4.3614 2.3449 H 0 0 0 0 0 0 4.9464 3.0807 3.4305 H 0 0 0 0 0 0 6.2279 1.0937 3.1495 H 0 0 0 0 0 0 7.6059 -0.4216 1.7339 H 0 0 0 0 0 0 5.4955 3.6125 -0.2922 H 0 0 0 0 0 0 6.8656 2.5167 -2.8427 H 0 0 0 0 0 0 2.2923 2.5779 -1.7633 H 0 0 0 0 0 0 0.5897 2.6794 -2.1987 H 0 0 0 0 0 0 2.9457 3.7585 -3.7432 H 0 0 0 0 0 0 2.7514 5.4849 -4.0133 H 0 0 0 0 0 0 5.1083 5.7938 -1.6384 H 0 0 0 0 0 0 7.5579 5.9884 -1.9551 H 0 0 0 0 0 0 8.6145 5.1934 -4.0665 H 0 0 0 0 0 0 7.2060 4.2002 -5.8626 H 0 0 0 0 0 0 4.7496 3.9964 -5.5492 H 0 0 0 0 0 0 0.4788 0.2373 1.6047 H 0 0 0 0 0 0 3.1324 -0.4502 2.0816 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 47 1 0 0 0 2 3 2 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 49 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 50 1 0 0 0 6 51 1 0 0 0 7 8 1 0 0 0 7 52 1 0 0 0 7 53 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 12 1 0 0 0 10 46 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 45 1 0 0 0 14 19 1 0 0 0 14 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 56 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 34 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 58 1 0 0 0 23 59 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 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 62 1 0 0 0 30 31 2 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 39 44 2 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 40 68 1 0 0 0 41 42 1 0 0 0 41 69 1 0 0 0 42 43 2 0 0 0 42 70 1 0 0 0 43 44 1 0 0 0 43 71 1 0 0 0 44 72 1 0 0 0 45 73 1 0 0 0 46 74 1 0 0 0 M END > ZINC01489197 > 8_S_22_10_7_9 > 10_R_46_12_8_11 > 12_S_45_10_14_13 > 14_S_19_12_36_15 > 17_R_19_34_16_18 > 34_S_37_17_36_35 > 79.342 > 0.000120571 > 1 > 8_S_22_10_7_9 > 10_R_46_12_8_11 > 12_S_45_10_14_13 > 14_S_19_12_36_15 > 17_R_19_34_16_18 > 34_S_37_17_36_35 $$$$ ZINC01489279 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 0.7112 2.2503 -0.8072 C 0 0 0 0 0 0 -0.6333 1.5220 -0.6408 C 0 0 0 0 0 0 -1.5577 1.8347 -1.8269 C 0 0 0 0 0 0 -0.4594 -0.0007 -0.4756 C 0 0 0 0 0 0 0.2184 -0.4156 0.8479 C 0 0 0 0 0 0 0.3742 -1.8847 0.9483 N 0 0 0 0 0 0 1.5283 -2.4954 0.3543 C 0 0 0 0 0 0 2.4644 -1.7607 -0.4192 C 0 0 0 0 0 0 3.5888 -2.3876 -0.9854 C 0 0 0 0 0 0 3.8040 -3.7709 -0.7963 C 0 0 0 0 0 0 2.8691 -4.4986 -0.0390 C 0 0 0 0 0 0 1.7344 -3.8755 0.5345 C 0 0 0 0 0 0 0.7349 -4.6239 1.3122 C 0 0 0 0 0 0 -0.4018 -4.0562 1.8274 C 0 0 0 0 0 0 -0.6101 -2.5958 1.5822 C 0 0 0 0 0 0 -1.6453 -2.0103 1.9354 O 0 0 0 0 0 0 -1.4048 -4.8320 2.5983 C 0 0 0 0 0 0 -1.2198 -6.0996 2.8270 N 0 0 0 0 0 0 -2.2954 -7.0555 3.6949 S 0 0 0 0 0 0 -2.8538 -8.0745 2.7935 O 0 0 0 0 0 0 -1.6389 -7.4967 4.9347 O 0 0 0 0 0 0 -3.6448 -5.9930 4.1741 C 0 0 0 0 0 0 -4.7247 -6.5031 4.9176 C 0 0 0 0 0 0 -5.7790 -5.6414 5.2830 C 0 0 0 0 0 0 -5.7411 -4.2836 4.9013 C 0 0 0 0 0 0 -4.6532 -3.7824 4.1556 C 0 0 0 0 0 0 -3.5978 -4.6450 3.7904 C 0 0 0 0 0 0 -2.5495 -4.2010 3.0816 N 0 0 0 0 0 0 1.0607 -5.9220 1.4593 O 0 0 0 0 0 0 4.8735 -4.4709 -1.3102 O 0 0 0 0 0 0 5.8436 -3.7644 -2.0736 C 0 0 0 0 0 0 6.9691 -4.6640 -2.5540 C 0 0 0 0 0 0 7.2463 -5.8855 -1.9056 C 0 0 0 0 0 0 8.3027 -6.7054 -2.3491 C 0 0 0 0 0 0 9.1041 -6.3103 -3.4490 C 0 0 0 0 0 0 8.8253 -5.0848 -4.0856 C 0 0 0 0 0 0 7.7692 -4.2648 -3.6434 C 0 0 0 0 0 0 10.1551 -7.0473 -3.9489 O 0 0 0 0 0 0 10.4486 -8.2943 -3.3361 C 0 0 0 0 0 0 1.2656 1.8720 -1.6668 H 0 0 0 0 0 0 0.5601 3.3198 -0.9586 H 0 0 0 0 0 0 1.3448 2.1433 0.0726 H 0 0 0 0 0 0 -1.1185 1.9091 0.2569 H 0 0 0 0 0 0 -2.5363 1.3705 -1.6996 H 0 0 0 0 0 0 -1.7199 2.9083 -1.9293 H 0 0 0 0 0 0 -1.1383 1.4719 -2.7661 H 0 0 0 0 0 0 -1.4426 -0.4726 -0.5145 H 0 0 0 0 0 0 0.0913 -0.3999 -1.3282 H 0 0 0 0 0 0 1.1852 0.0670 0.9749 H 0 0 0 0 0 0 -0.3553 -0.0123 1.6845 H 0 0 0 0 0 0 2.3479 -0.7060 -0.6123 H 0 0 0 0 0 0 4.2695 -1.7830 -1.5644 H 0 0 0 0 0 0 3.0389 -5.5574 0.0915 H 0 0 0 0 0 0 -4.7305 -7.5468 5.1973 H 0 0 0 0 0 0 -6.6143 -6.0218 5.8541 H 0 0 0 0 0 0 -6.5504 -3.6241 5.1819 H 0 0 0 0 0 0 -4.6413 -2.7394 3.8718 H 0 0 0 0 0 0 -2.6157 -3.2094 2.8391 H 0 0 0 0 0 0 0.3644 -6.3293 1.9684 H 0 0 0 0 0 0 5.3670 -3.3110 -2.9443 H 0 0 0 0 0 0 6.2850 -2.9670 -1.4738 H 0 0 0 0 0 0 6.6464 -6.2003 -1.0637 H 0 0 0 0 0 0 8.4765 -7.6329 -1.8260 H 0 0 0 0 0 0 9.4315 -4.7729 -4.9235 H 0 0 0 0 0 0 7.5752 -3.3286 -4.1456 H 0 0 0 0 0 0 9.6050 -8.9821 -3.4078 H 0 0 0 0 0 0 11.2939 -8.7557 -3.8466 H 0 0 0 0 0 0 10.7253 -8.1682 -2.2886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 49 1 0 0 0 5 50 1 0 0 0 6 15 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 51 1 0 0 0 9 10 1 0 0 0 9 52 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 53 1 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 17 1 0 0 0 15 16 2 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 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 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC01489279 > 79.5631 > 5.86134e-05 > 1 $$$$ ZINC01489972 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 3.7003 5.0045 3.3729 C 0 0 0 0 0 0 3.6739 4.7804 1.8728 C 0 0 0 0 0 0 2.5448 4.1975 1.2690 C 0 0 0 0 0 0 2.5076 3.9893 -0.1231 C 0 0 0 0 0 0 3.6066 4.3731 -0.9282 C 0 0 0 0 0 0 4.7582 4.9410 -0.3227 C 0 0 0 0 0 0 4.7764 5.1536 1.0771 C 0 0 0 0 0 0 5.8585 5.7312 1.6757 O 0 0 0 0 0 0 5.9676 5.3267 -1.1664 C 0 0 0 0 0 0 3.5400 4.1549 -2.4333 C 0 0 0 0 0 0 1.3832 3.4351 -0.6857 O 0 0 0 0 0 0 1.1675 2.0841 -0.5543 C 0 0 0 0 0 0 -0.1422 1.6325 -0.2812 C 0 0 0 0 0 0 -0.3908 0.2501 -0.1450 C 0 0 0 0 0 0 0.6911 -0.6398 -0.2903 C 0 0 0 0 0 0 1.9580 -0.0593 -0.5700 C 0 0 0 0 0 0 2.2365 1.2663 -0.7158 N 0 0 0 0 0 0 2.8319 -1.1340 -0.6663 N 0 0 0 0 0 0 2.0705 -2.2345 -0.4398 C 0 0 0 0 0 0 0.7709 -2.0151 -0.2175 N 0 0 0 0 0 0 2.6608 -3.6124 -0.4445 C 0 0 0 0 0 0 3.5879 -3.6758 0.6318 O 0 0 0 0 0 0 4.3020 -4.8395 0.8072 C 0 0 0 0 0 0 4.1315 -6.0092 0.0252 C 0 0 0 0 0 0 4.9103 -7.1551 0.2787 C 0 0 0 0 0 0 5.8667 -7.1512 1.3137 C 0 0 0 0 0 0 6.0406 -5.9902 2.0934 C 0 0 0 0 0 0 5.2606 -4.8462 1.8394 C 0 0 0 0 0 0 6.6977 -8.3924 1.5860 C 0 0 0 0 0 0 5.9194 -9.4701 2.3652 C 0 0 1 0 0 0 4.9943 -9.7222 1.8466 H 0 0 0 0 0 0 6.7354 -10.7624 2.5327 C 0 0 0 0 0 0 7.2087 -11.3671 1.5757 O 0 0 0 0 0 0 6.8819 -11.1599 3.7995 N 0 0 0 0 0 0 6.3335 -10.3737 4.7160 C 0 0 0 0 0 0 6.3908 -10.6019 5.9195 O 0 0 0 0 0 0 5.5273 -8.9759 4.0582 S 0 0 0 0 0 0 4.2588 -1.0732 -0.9379 C 0 0 0 0 0 0 3.8181 6.0662 3.5905 H 0 0 0 0 0 0 2.7845 4.6559 3.8496 H 0 0 0 0 0 0 4.5415 4.4707 3.8156 H 0 0 0 0 0 0 1.6964 3.9066 1.8697 H 0 0 0 0 0 0 6.5130 5.9966 1.0514 H 0 0 0 0 0 0 5.8529 6.3436 -1.5419 H 0 0 0 0 0 0 6.8957 5.2689 -0.5992 H 0 0 0 0 0 0 6.0931 4.6577 -2.0170 H 0 0 0 0 0 0 3.9111 5.0259 -2.9727 H 0 0 0 0 0 0 4.1377 3.2864 -2.7099 H 0 0 0 0 0 0 2.5211 3.9783 -2.7765 H 0 0 0 0 0 0 -0.9418 2.3518 -0.1756 H 0 0 0 0 0 0 -1.3784 -0.1293 0.0667 H 0 0 0 0 0 0 1.8655 -4.3483 -0.3148 H 0 0 0 0 0 0 3.1489 -3.7903 -1.4036 H 0 0 0 0 0 0 3.4088 -6.0583 -0.7745 H 0 0 0 0 0 0 4.7685 -8.0395 -0.3258 H 0 0 0 0 0 0 6.7676 -5.9697 2.8923 H 0 0 0 0 0 0 5.3977 -3.9609 2.4433 H 0 0 0 0 0 0 7.0305 -8.7949 0.6274 H 0 0 0 0 0 0 7.6059 -8.1166 2.1242 H 0 0 0 0 0 0 7.3862 -11.9938 4.0459 H 0 0 0 0 0 0 4.8153 -1.3883 -0.0548 H 0 0 0 0 0 0 4.5096 -1.7240 -1.7753 H 0 0 0 0 0 0 4.5533 -0.0531 -1.1884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 10 49 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 50 1 0 0 0 14 15 1 0 0 0 14 51 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 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 52 1 0 0 0 21 53 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 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 37 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01489972 > 30_S_37_32_29_31 > -30.1272 > 7.52741e-05 > 1 > 30_S_37_32_29_31 $$$$ ZINC01490906 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -0.2933 -9.1540 11.5999 C 0 0 0 0 0 0 -0.3949 -7.6984 12.0558 C 0 0 0 0 0 0 -1.7640 -7.3241 12.0566 O 0 0 0 0 0 0 -1.9737 -5.9979 12.3336 C 0 0 0 0 0 0 -2.2557 -5.5618 13.6553 C 0 0 0 0 0 0 -2.3143 -6.4981 14.7113 C 0 0 0 0 0 0 -2.5773 -6.0757 16.0280 C 0 0 0 0 0 0 -2.7841 -4.7115 16.3022 C 0 0 0 0 0 0 -2.7358 -3.7677 15.2589 C 0 0 0 0 0 0 -2.4799 -4.1774 13.9316 C 0 0 0 0 0 0 -2.4496 -3.2182 12.8848 C 0 0 0 0 0 0 -2.1732 -3.6896 11.5867 C 0 0 0 0 0 0 -1.9453 -5.0167 11.3234 C 0 0 0 0 0 0 -1.6902 -5.1386 9.8640 C 0 0 0 0 0 0 -1.4328 -6.1918 9.2790 O 0 0 0 0 0 0 -1.7807 -3.8861 9.3419 N 0 0 0 0 0 0 -2.0646 -2.9602 10.2962 C 0 0 0 0 0 0 -2.2191 -1.7454 10.1569 O 0 0 0 0 0 0 -1.5992 -3.5777 7.9545 C 0 0 0 0 0 0 -0.5107 -4.1204 7.2293 C 0 0 0 0 0 0 -0.3337 -3.8161 5.8669 C 0 0 0 0 0 0 -1.2400 -2.9629 5.2058 C 0 0 0 0 0 0 -2.3282 -2.4198 5.9183 C 0 0 0 0 0 0 -2.5071 -2.7256 7.2801 C 0 0 0 0 0 0 -1.0383 -2.6263 3.7392 C 0 0 0 0 0 0 -1.8443 -3.8814 2.6589 S 0 0 0 0 0 0 -3.2776 -3.9270 2.9799 O 0 0 0 0 0 0 -1.0470 -5.1155 2.6743 O 0 0 0 0 0 0 -1.7483 -3.2229 1.0868 N 0 0 0 0 0 0 -0.5935 -2.8401 0.4120 C 0 0 0 0 0 0 0.5112 -2.8099 0.9490 O 0 0 0 0 0 0 -0.7729 -2.4134 -1.0510 C 0 0 0 0 0 0 -2.1656 -1.8641 -1.3386 C 0 0 0 0 0 0 -3.1642 -2.7053 -1.8773 C 0 0 0 0 0 0 -4.4557 -2.2016 -2.1234 C 0 0 0 0 0 0 -4.7538 -0.8554 -1.8387 C 0 0 0 0 0 0 -3.7587 -0.0107 -1.3108 C 0 0 0 0 0 0 -2.4666 -0.5123 -1.0628 C 0 0 0 0 0 0 -2.6586 -1.8872 13.1387 O 0 0 0 0 0 0 -4.0057 -1.4774 12.9606 C 0 0 0 0 0 0 -4.0792 0.0369 13.1575 C 0 0 0 0 0 0 -0.6961 -9.2715 10.5933 H 0 0 0 0 0 0 0.7438 -9.4888 11.5872 H 0 0 0 0 0 0 -0.8529 -9.8123 12.2643 H 0 0 0 0 0 0 0.1835 -7.0601 11.3862 H 0 0 0 0 0 0 0.0243 -7.5871 13.0569 H 0 0 0 0 0 0 -2.1577 -7.5490 14.5155 H 0 0 0 0 0 0 -2.6184 -6.8003 16.8285 H 0 0 0 0 0 0 -2.9821 -4.3874 17.3137 H 0 0 0 0 0 0 -2.8964 -2.7233 15.4844 H 0 0 0 0 0 0 0.1989 -4.7817 7.7061 H 0 0 0 0 0 0 0.4979 -4.2528 5.3315 H 0 0 0 0 0 0 -3.0402 -1.7732 5.4260 H 0 0 0 0 0 0 -3.3533 -2.2970 7.7981 H 0 0 0 0 0 0 0.0231 -2.6058 3.4952 H 0 0 0 0 0 0 -1.4624 -1.6524 3.5093 H 0 0 0 0 0 0 -2.6685 -3.0566 0.6843 H 0 0 0 0 0 0 -0.5672 -3.2711 -1.6920 H 0 0 0 0 0 0 -0.0256 -1.6574 -1.2946 H 0 0 0 0 0 0 -2.9490 -3.7410 -2.1025 H 0 0 0 0 0 0 -5.2192 -2.8475 -2.5335 H 0 0 0 0 0 0 -5.7451 -0.4694 -2.0298 H 0 0 0 0 0 0 -3.9876 1.0239 -1.0982 H 0 0 0 0 0 0 -1.7110 0.1470 -0.6588 H 0 0 0 0 0 0 -4.3630 -1.7385 11.9633 H 0 0 0 0 0 0 -4.6502 -1.9824 13.6816 H 0 0 0 0 0 0 -3.7399 0.3186 14.1543 H 0 0 0 0 0 0 -3.4498 0.5513 12.4306 H 0 0 0 0 0 0 -5.0998 0.3986 13.0333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 4 13 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 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 17 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 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 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 41 68 1 0 0 0 41 69 1 0 0 0 M END > ZINC01490906 > 29.8947 > 7.66633e-05 > 1 $$$$ ZINC01492203 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 0.2058 1.1441 1.0726 C 0 0 0 0 0 0 -1.0611 1.8393 1.5992 C 0 0 0 0 0 0 -2.2904 1.1094 1.2630 N 0 0 0 0 0 0 -3.3189 1.7956 0.7208 C 0 0 0 0 0 0 -4.0555 1.2693 -0.3720 C 0 0 0 0 0 0 -5.1635 2.0184 -0.8300 C 0 0 0 0 0 0 -5.4753 3.2456 -0.2255 C 0 0 0 0 0 0 -4.6592 3.6977 0.8194 C 0 0 0 0 0 0 -3.6068 2.9970 1.2754 N 0 0 0 0 0 0 -3.6887 0.0656 -1.0602 N 0 0 0 0 0 0 -3.2634 -1.0866 -0.4741 C 0 0 0 0 0 0 -3.1115 -2.1205 -1.1281 O 0 0 0 0 0 0 -3.0376 -1.1729 1.0146 C 0 0 0 0 0 0 -2.4914 -0.1197 1.7885 C 0 0 0 0 0 0 -2.1568 -0.2799 3.0927 N 0 0 0 0 0 0 -2.3847 -1.4606 3.6915 C 0 0 0 0 0 0 -2.9430 -2.5571 3.0186 C 0 0 0 0 0 0 -3.2626 -2.4081 1.6570 C 0 0 0 0 0 0 -3.1646 -3.8767 3.7317 C 0 0 0 0 0 0 -1.9813 -4.8340 3.5540 C 0 0 0 0 0 0 -2.2649 -6.0317 4.2617 O 0 0 0 0 0 0 -1.3295 -7.0431 4.2349 C 0 0 0 0 0 0 -0.0958 -6.9721 3.5405 C 0 0 0 0 0 0 0.8025 -8.0568 3.5679 C 0 0 0 0 0 0 0.4831 -9.2248 4.2876 C 0 0 0 0 0 0 1.3802 -10.3117 4.3185 C 0 0 0 0 0 0 1.0589 -11.4786 5.0453 C 0 0 0 0 0 0 -0.1714 -11.5566 5.7328 C 0 0 0 0 0 0 -1.0698 -10.4729 5.7033 C 0 0 0 0 0 0 -0.7465 -9.3047 4.9835 C 0 0 0 0 0 0 -1.6412 -8.2159 4.9516 C 0 0 0 0 0 0 2.0376 -12.6471 5.0899 C 0 0 0 0 0 0 3.0699 -12.5372 6.2219 C 0 0 0 0 0 0 3.9847 -13.3570 6.2899 O 0 0 0 0 0 0 2.9376 -11.5440 7.1135 N 0 0 0 0 0 0 3.8355 -11.4102 8.1708 N 0 0 0 0 0 0 -3.8811 0.0363 -2.5205 C 0 0 0 0 0 0 0.3341 0.1576 1.5193 H 0 0 0 0 0 0 1.0934 1.7298 1.3115 H 0 0 0 0 0 0 0.1680 1.0221 -0.0102 H 0 0 0 0 0 0 -1.0020 1.9712 2.6802 H 0 0 0 0 0 0 -1.0951 2.8449 1.1786 H 0 0 0 0 0 0 -5.7766 1.6657 -1.6460 H 0 0 0 0 0 0 -6.3154 3.8349 -0.5615 H 0 0 0 0 0 0 -4.8567 4.6426 1.3036 H 0 0 0 0 0 0 -2.1068 -1.5313 4.7329 H 0 0 0 0 0 0 -3.6613 -3.2478 1.1051 H 0 0 0 0 0 0 -3.3324 -3.6900 4.7933 H 0 0 0 0 0 0 -4.0765 -4.3408 3.3540 H 0 0 0 0 0 0 -1.8340 -5.0464 2.4936 H 0 0 0 0 0 0 -1.0711 -4.3736 3.9419 H 0 0 0 0 0 0 0.1871 -6.0966 2.9767 H 0 0 0 0 0 0 1.7374 -7.9855 3.0318 H 0 0 0 0 0 0 2.3189 -10.2490 3.7861 H 0 0 0 0 0 0 -0.4324 -12.4467 6.2883 H 0 0 0 0 0 0 -2.0085 -10.5430 6.2339 H 0 0 0 0 0 0 -2.5811 -8.2726 5.4804 H 0 0 0 0 0 0 1.4913 -13.5833 5.2082 H 0 0 0 0 0 0 2.5683 -12.7169 4.1398 H 0 0 0 0 0 0 2.1706 -10.8886 7.0274 H 0 0 0 0 0 0 4.2738 -12.3208 8.3166 H 0 0 0 0 0 0 4.5755 -10.7661 7.8978 H 0 0 0 0 0 0 -3.0732 -0.4971 -3.0260 H 0 0 0 0 0 0 -4.8179 -0.4628 -2.7721 H 0 0 0 0 0 0 -3.8921 1.0351 -2.9572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 9 2 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 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 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 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 19 1 0 0 0 18 47 1 0 0 0 19 20 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 21 22 1 0 0 0 22 31 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 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 M END > ZINC01492203 > -11.4151 > 0.000102708 > 1 $$$$ ZINC01492442 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -1.2684 7.4092 4.3766 C 0 0 0 0 0 0 -1.1229 7.0580 2.9021 C 0 0 0 0 0 0 -1.0262 5.6907 2.5657 C 0 0 0 0 0 0 -0.8971 5.2753 1.2275 C 0 0 0 0 0 0 -0.8440 6.2529 0.2105 C 0 0 0 0 0 0 -0.9376 7.6235 0.5242 C 0 0 0 0 0 0 -1.0812 8.0417 1.8700 C 0 0 0 0 0 0 -1.1782 9.5222 2.1102 C 0 0 0 0 0 0 -1.3043 10.0336 3.2241 O 0 0 0 0 0 0 -1.1203 10.3200 0.9986 O 0 0 0 0 0 0 -0.9685 9.7934 -0.2655 C 0 0 0 0 0 0 -0.8803 8.5329 -0.5331 N 0 0 0 0 0 0 -0.9258 10.7669 -1.2518 N 0 0 0 0 0 0 -0.8964 12.2121 -1.0579 C 0 0 0 0 0 0 0.4678 12.6831 -0.5258 C 0 0 0 0 0 0 -1.2452 12.9302 -2.3682 C 0 0 0 0 0 0 -0.7908 3.8789 0.9919 N 0 0 0 0 0 0 -0.9843 3.1758 -0.1359 C 0 0 0 0 0 0 -1.3378 3.6675 -1.2062 O 0 0 0 0 0 0 -0.7772 1.6514 -0.0116 C 0 0 2 0 0 0 0.2048 1.4737 0.4305 H 0 0 0 0 0 0 -0.8424 0.9729 -1.4002 C 0 0 0 0 0 0 -0.5974 -0.5273 -1.3749 C 0 0 0 0 0 0 0.6969 -1.0278 -1.1204 C 0 0 0 0 0 0 0.9240 -2.4172 -1.0845 C 0 0 0 0 0 0 -0.1412 -3.3116 -1.3046 C 0 0 0 0 0 0 -1.4338 -2.8158 -1.5623 C 0 0 0 0 0 0 -1.6621 -1.4265 -1.5982 C 0 0 0 0 0 0 -1.8055 1.0531 0.8405 N 0 0 0 0 0 0 -1.8823 1.1514 2.2104 C 0 0 0 0 0 0 -1.1240 1.8025 2.9293 O 0 0 0 0 0 0 -2.9178 0.4319 2.6290 O 0 0 0 0 0 0 -3.2031 0.3755 4.0168 C 0 0 0 0 0 0 -4.3758 -0.5380 4.3161 C 0 0 0 0 0 0 -5.4069 -0.1078 5.1771 C 0 0 0 0 0 0 -6.4890 -0.9622 5.4672 C 0 0 0 0 0 0 -6.5411 -2.2509 4.9012 C 0 0 0 0 0 0 -5.5101 -2.6863 4.0461 C 0 0 0 0 0 0 -4.4281 -1.8321 3.7560 C 0 0 0 0 0 0 -0.4388 8.0352 4.7071 H 0 0 0 0 0 0 -2.2020 7.9438 4.5548 H 0 0 0 0 0 0 -1.2764 6.5187 5.0054 H 0 0 0 0 0 0 -1.0572 4.9457 3.3484 H 0 0 0 0 0 0 -0.7244 5.9700 -0.8247 H 0 0 0 0 0 0 -0.8482 10.4630 -2.2111 H 0 0 0 0 0 0 -1.6615 12.4707 -0.3231 H 0 0 0 0 0 0 0.4782 13.7638 -0.3793 H 0 0 0 0 0 0 0.7055 12.2291 0.4367 H 0 0 0 0 0 0 1.2750 12.4359 -1.2162 H 0 0 0 0 0 0 -2.2285 12.6313 -2.7340 H 0 0 0 0 0 0 -1.2708 14.0113 -2.2247 H 0 0 0 0 0 0 -0.5161 12.7210 -3.1519 H 0 0 0 0 0 0 -0.6329 3.3016 1.8114 H 0 0 0 0 0 0 -0.0961 1.4188 -2.0604 H 0 0 0 0 0 0 -1.8052 1.1707 -1.8754 H 0 0 0 0 0 0 1.5195 -0.3481 -0.9505 H 0 0 0 0 0 0 1.9164 -2.7969 -0.8890 H 0 0 0 0 0 0 0.0340 -4.3774 -1.2786 H 0 0 0 0 0 0 -2.2504 -3.5018 -1.7352 H 0 0 0 0 0 0 -2.6571 -1.0567 -1.8001 H 0 0 0 0 0 0 -2.5060 0.4739 0.4061 H 0 0 0 0 0 0 -2.3299 0.0100 4.5593 H 0 0 0 0 0 0 -3.4172 1.3800 4.3852 H 0 0 0 0 0 0 -5.3730 0.8789 5.6160 H 0 0 0 0 0 0 -7.2795 -0.6292 6.1244 H 0 0 0 0 0 0 -7.3713 -2.9060 5.1237 H 0 0 0 0 0 0 -5.5486 -3.6754 3.6129 H 0 0 0 0 0 0 -3.6379 -2.1693 3.1003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 17 1 0 0 0 5 6 2 0 0 0 5 44 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 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 45 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 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 29 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 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 62 1 0 0 0 33 63 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC01492442 > 20_S_29_18_22_21 > -8.71288 > 9.78295e-05 > 1 > 20_S_29_18_22_21 $$$$ ZINC01492443 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 4.8037 -1.2822 0.1556 C 0 0 0 0 0 0 4.2209 -2.2212 -0.9072 C 0 0 0 0 0 0 5.2854 -3.1976 -1.4337 C 0 0 0 0 0 0 3.1639 -2.9462 -0.2792 O 0 0 0 0 0 0 2.1153 -3.3749 -1.0612 C 0 0 0 0 0 0 1.1297 -3.9172 -0.4597 N 0 0 0 0 0 0 0.0391 -4.3797 -1.2021 C 0 0 0 0 0 0 -1.0492 -4.9805 -0.5353 C 0 0 0 0 0 0 -2.1661 -5.4587 -1.2641 C 0 0 0 0 0 0 -2.1886 -5.3112 -2.6669 C 0 0 0 0 0 0 -1.1044 -4.7152 -3.3389 C 0 0 0 0 0 0 0.0086 -4.2521 -2.6073 C 0 0 0 0 0 0 1.1727 -3.6185 -3.2774 C 0 0 0 0 0 0 1.2494 -3.4602 -4.4969 O 0 0 0 0 0 0 2.1654 -3.2178 -2.4353 O 0 0 0 0 0 0 -3.3053 -6.0541 -0.6608 N 0 0 0 0 0 0 -3.4343 -6.6412 0.5401 C 0 0 0 0 0 0 -2.5102 -6.7931 1.3367 O 0 0 0 0 0 0 -4.8420 -7.1814 0.8690 C 0 0 2 0 0 0 -5.5633 -6.3776 0.7109 H 0 0 0 0 0 0 -4.9195 -7.6543 2.3398 C 0 0 0 0 0 0 -6.2908 -8.1560 2.7632 C 0 0 0 0 0 0 -7.3546 -7.2453 2.9343 C 0 0 0 0 0 0 -8.6289 -7.7090 3.3146 C 0 0 0 0 0 0 -8.8442 -9.0844 3.5271 C 0 0 0 0 0 0 -7.7839 -9.9960 3.3607 C 0 0 0 0 0 0 -6.5092 -9.5334 2.9801 C 0 0 0 0 0 0 -5.1831 -8.3119 0.0046 N 0 0 0 0 0 0 -5.5183 -8.2434 -1.3278 C 0 0 0 0 0 0 -5.5311 -7.2223 -2.0156 O 0 0 0 0 0 0 -5.8193 -9.4660 -1.7518 O 0 0 0 0 0 0 -6.2058 -9.6524 -3.1033 C 0 0 0 0 0 0 -6.5722 -11.0951 -3.3927 C 0 0 0 0 0 0 -6.0636 -11.7382 -4.5404 C 0 0 0 0 0 0 -6.4160 -13.0739 -4.8179 C 0 0 0 0 0 0 -7.2819 -13.7690 -3.9513 C 0 0 0 0 0 0 -7.7970 -13.1280 -2.8079 C 0 0 0 0 0 0 -7.4447 -11.7925 -2.5304 C 0 0 0 0 0 0 5.1858 -1.8411 1.0105 H 0 0 0 0 0 0 5.6222 -0.6859 -0.2484 H 0 0 0 0 0 0 4.0434 -0.5934 0.5251 H 0 0 0 0 0 0 3.8601 -1.5917 -1.7234 H 0 0 0 0 0 0 4.8797 -3.8565 -2.2016 H 0 0 0 0 0 0 6.1258 -2.6612 -1.8750 H 0 0 0 0 0 0 5.6748 -3.8254 -0.6316 H 0 0 0 0 0 0 -1.0116 -5.0599 0.5414 H 0 0 0 0 0 0 -3.0367 -5.6608 -3.2390 H 0 0 0 0 0 0 -1.1283 -4.6129 -4.4147 H 0 0 0 0 0 0 -4.1282 -6.1405 -1.2486 H 0 0 0 0 0 0 -4.1790 -8.4340 2.5282 H 0 0 0 0 0 0 -4.6488 -6.8309 3.0035 H 0 0 0 0 0 0 -7.1976 -6.1884 2.7734 H 0 0 0 0 0 0 -9.4413 -7.0087 3.4446 H 0 0 0 0 0 0 -9.8215 -9.4393 3.8207 H 0 0 0 0 0 0 -7.9478 -11.0507 3.5278 H 0 0 0 0 0 0 -5.7017 -10.2410 2.8588 H 0 0 0 0 0 0 -5.2291 -9.2295 0.4179 H 0 0 0 0 0 0 -7.0665 -9.0222 -3.3320 H 0 0 0 0 0 0 -5.3920 -9.3418 -3.7604 H 0 0 0 0 0 0 -5.4002 -11.2108 -5.2106 H 0 0 0 0 0 0 -6.0225 -13.5655 -5.6960 H 0 0 0 0 0 0 -7.5519 -14.7935 -4.1642 H 0 0 0 0 0 0 -8.4626 -13.6602 -2.1436 H 0 0 0 0 0 0 -7.8425 -11.3032 -1.6528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 5 15 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 46 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 49 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 28 1 0 0 0 21 22 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 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC01492443 > 19_S_28_17_21_20 > -21.5664 > 7.51688e-05 > 1 > 19_S_28_17_21_20 $$$$ ZINC01492728 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.4693 -1.4165 5.3046 C 0 0 0 0 0 0 -4.7977 -0.5081 4.1395 C 0 0 0 0 0 0 -4.1813 -0.9081 2.9517 N 0 0 0 0 0 0 -3.5674 -1.7050 2.9393 H 0 0 0 0 0 0 -4.3552 -0.2587 1.7920 C 0 0 0 0 0 0 -3.8199 -0.6267 0.7464 O 0 0 0 0 0 0 -5.2276 0.9614 1.8667 C 0 0 0 0 0 0 -5.4362 1.7798 0.7410 C 0 0 0 0 0 0 -6.1336 2.9997 0.8675 C 0 0 0 0 0 0 -6.7054 3.3453 2.1092 C 0 0 0 0 0 0 -6.5486 2.4969 3.2247 C 0 0 0 0 0 0 -5.7889 1.3130 3.1200 C 0 0 0 0 0 0 -5.5728 0.5254 4.2653 N 0 0 0 0 0 0 -6.1536 3.9848 -0.2951 C 0 0 0 0 0 0 -4.9403 4.8085 -0.3718 N 0 0 0 0 0 0 -5.1052 6.2254 -0.0624 C 0 0 0 0 0 0 -5.5143 6.9825 -1.2565 C 0 0 0 0 0 0 -5.8541 7.5900 -2.2595 C 0 0 0 0 0 0 -3.7416 4.1975 -0.2621 C 0 0 0 0 0 0 -3.0094 4.2703 0.9419 C 0 0 0 0 0 0 -1.9057 3.4213 1.1507 C 0 0 0 0 0 0 -1.5171 2.4946 0.1592 C 0 0 0 0 0 0 -2.1847 2.5041 -1.0887 C 0 0 0 0 0 0 -3.2941 3.3473 -1.2937 C 0 0 0 0 0 0 -0.4283 1.5036 0.4559 C 0 0 0 0 0 0 0.4313 1.7286 1.3068 O 0 0 0 0 0 0 -0.5290 0.3353 -0.1868 N 0 0 0 0 0 0 0.2238 -0.8664 0.1344 C 0 0 0 0 0 0 -0.5134 -1.7344 1.1474 C 0 0 0 0 0 0 -0.2220 -1.5432 2.5164 C 0 0 0 0 0 0 -0.8419 -2.3320 3.5025 C 0 0 0 0 0 0 -1.7641 -3.3237 3.1268 C 0 0 0 0 0 0 -2.0806 -3.5043 1.7672 C 0 0 0 0 0 0 -1.4772 -2.7119 0.7609 C 0 0 0 0 0 0 -1.8779 -2.9367 -0.6474 N 0 3 0 0 0 0 -2.1978 -4.0777 -0.9653 O 0 0 0 0 0 0 -1.8867 -1.9927 -1.4316 O 0 5 0 0 0 0 -5.3871 -1.8334 5.7199 H 0 0 0 0 0 0 -3.8194 -2.2415 5.0144 H 0 0 0 0 0 0 -3.9702 -0.8469 6.0889 H 0 0 0 0 0 0 -4.9807 1.5131 -0.2012 H 0 0 0 0 0 0 -7.2336 4.2807 2.2184 H 0 0 0 0 0 0 -6.9756 2.7810 4.1755 H 0 0 0 0 0 0 -7.0420 4.6130 -0.2173 H 0 0 0 0 0 0 -6.2611 3.4282 -1.2270 H 0 0 0 0 0 0 -5.8512 6.3681 0.7204 H 0 0 0 0 0 0 -4.1715 6.6602 0.2968 H 0 0 0 0 0 0 -6.1448 8.1131 -3.1422 H 0 0 0 0 0 0 -3.3466 4.9055 1.7471 H 0 0 0 0 0 0 -1.3934 3.4395 2.1020 H 0 0 0 0 0 0 -1.8903 1.8327 -1.8814 H 0 0 0 0 0 0 -3.8428 3.2933 -2.2223 H 0 0 0 0 0 0 -1.3246 0.2187 -0.7985 H 0 0 0 0 0 0 0.4381 -1.4234 -0.7773 H 0 0 0 0 0 0 1.2054 -0.6003 0.5323 H 0 0 0 0 0 0 0.4900 -0.7839 2.8124 H 0 0 0 0 0 0 -0.5965 -2.1818 4.5448 H 0 0 0 0 0 0 -2.2274 -3.9470 3.8789 H 0 0 0 0 0 0 -2.8003 -4.2603 1.4857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 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 41 1 0 0 0 9 10 1 0 0 0 9 14 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 13 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 15 19 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 3 0 0 0 18 48 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 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC01492728 > -18.9347 > 9.09161e-05 > 1 $$$$ ZINC01492728 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.9593 -2.0625 4.6997 C 0 0 0 0 0 0 -5.2322 -1.1567 3.5212 C 0 0 0 0 0 0 -5.1545 -1.6107 2.3068 N 0 0 0 0 0 0 -5.5836 0.4389 4.8385 H 0 0 0 0 0 0 -5.4215 -0.7183 1.2587 C 0 0 0 0 0 0 -5.4093 -1.0572 0.0763 O 0 0 0 0 0 0 -5.7193 0.7303 1.6020 C 0 0 0 0 0 0 -5.9060 1.7095 0.6035 C 0 0 0 0 0 0 -6.1190 3.0578 0.9624 C 0 0 0 0 0 0 -6.1862 3.4194 2.3244 C 0 0 0 0 0 0 -6.0203 2.4455 3.3288 C 0 0 0 0 0 0 -5.7729 1.1070 2.9635 C 0 0 0 0 0 0 -5.5479 0.1466 3.8746 N 0 0 0 0 0 0 -6.1662 4.1336 -0.1123 C 0 0 0 0 0 0 -4.8941 4.8464 -0.2559 N 0 0 0 0 0 0 -4.9343 6.2963 -0.0872 C 0 0 0 0 0 0 -5.2769 6.9648 -1.3531 C 0 0 0 0 0 0 -5.5621 7.4971 -2.4141 C 0 0 0 0 0 0 -3.7354 4.1515 -0.2749 C 0 0 0 0 0 0 -2.7744 4.3260 0.7428 C 0 0 0 0 0 0 -1.6557 3.4738 0.8155 C 0 0 0 0 0 0 -1.4776 2.4388 -0.1282 C 0 0 0 0 0 0 -2.3991 2.3200 -1.1957 C 0 0 0 0 0 0 -3.5228 3.1658 -1.2609 C 0 0 0 0 0 0 -0.3384 1.4727 0.0371 C 0 0 0 0 0 0 0.6535 1.7564 0.7069 O 0 0 0 0 0 0 -0.5361 0.2607 -0.4920 N 0 0 0 0 0 0 0.1674 -0.9486 -0.0943 C 0 0 0 0 0 0 -0.3244 -1.4725 1.2511 C 0 0 0 0 0 0 0.4112 -1.1342 2.4087 C 0 0 0 0 0 0 0.0092 -1.5934 3.6762 C 0 0 0 0 0 0 -1.1362 -2.3988 3.7985 C 0 0 0 0 0 0 -1.8807 -2.7340 2.6523 C 0 0 0 0 0 0 -1.4992 -2.2716 1.3719 C 0 0 0 0 0 0 -2.3324 -2.6497 0.2100 N 0 3 0 0 0 0 -2.8090 -3.7796 0.2008 O 0 0 0 0 0 0 -2.5058 -1.8322 -0.6897 O 0 5 0 0 0 0 -5.7933 -2.0441 5.4016 H 0 0 0 0 0 0 -4.8223 -3.0929 4.3686 H 0 0 0 0 0 0 -4.0522 -1.7502 5.2175 H 0 0 0 0 0 0 -5.8328 1.4374 -0.4394 H 0 0 0 0 0 0 -6.3290 4.4549 2.5960 H 0 0 0 0 0 0 -6.0547 2.7442 4.3660 H 0 0 0 0 0 0 -6.9742 4.8275 0.1235 H 0 0 0 0 0 0 -6.4293 3.6807 -1.0690 H 0 0 0 0 0 0 -5.6644 6.5816 0.6710 H 0 0 0 0 0 0 -3.9679 6.6853 0.2347 H 0 0 0 0 0 0 -5.8052 7.9533 -3.3469 H 0 0 0 0 0 0 -2.9233 5.0667 1.5136 H 0 0 0 0 0 0 -0.9534 3.5865 1.6293 H 0 0 0 0 0 0 -2.2810 1.5607 -1.9539 H 0 0 0 0 0 0 -4.2444 3.0311 -2.0527 H 0 0 0 0 0 0 -1.4103 0.1212 -0.9776 H 0 0 0 0 0 0 0.0538 -1.7104 -0.8659 H 0 0 0 0 0 0 1.2391 -0.7459 -0.0424 H 0 0 0 0 0 0 1.2881 -0.5063 2.3259 H 0 0 0 0 0 0 0.5804 -1.3246 4.5536 H 0 0 0 0 0 0 -1.4483 -2.7550 4.7695 H 0 0 0 0 0 0 -2.7689 -3.3423 2.7507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 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 15 19 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 3 0 0 0 18 48 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 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC01492728 > -10.7139 > 9.21812e-05 > 1 $$$$ ZINC01492728 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -8.2531 -0.2735 6.4055 C 0 0 0 0 0 0 -7.5765 0.5941 5.3683 C 0 0 0 0 0 0 -6.3427 0.9953 5.6416 N 0 0 0 0 0 0 -4.0452 2.5360 4.2430 H 0 0 0 0 0 0 -5.7337 1.7703 4.7350 C 0 0 0 0 0 0 -4.4579 2.1672 5.0041 O 0 0 0 0 0 0 -6.3752 2.1515 3.5424 C 0 0 0 0 0 0 -5.7702 2.9789 2.5690 C 0 0 0 0 0 0 -6.4666 3.3089 1.3853 C 0 0 0 0 0 0 -7.7736 2.8166 1.1977 C 0 0 0 0 0 0 -8.3737 2.0028 2.1780 C 0 0 0 0 0 0 -7.6880 1.6604 3.3578 C 0 0 0 0 0 0 -8.2774 0.8826 4.2794 N 0 0 0 0 0 0 -5.8453 4.1913 0.3053 C 0 0 0 0 0 0 -4.4160 4.4904 0.4558 N 0 0 0 0 0 0 -4.1705 5.8373 0.9812 C 0 0 0 0 0 0 -3.9489 6.8146 -0.0996 C 0 0 0 0 0 0 -3.7636 7.6054 -1.0109 C 0 0 0 0 0 0 -3.4261 3.5955 0.1672 C 0 0 0 0 0 0 -2.0613 3.9761 0.1851 C 0 0 0 0 0 0 -1.0406 3.0481 -0.0989 C 0 0 0 0 0 0 -1.3540 1.7130 -0.4214 C 0 0 0 0 0 0 -2.7089 1.3164 -0.4326 C 0 0 0 0 0 0 -3.7272 2.2473 -0.1497 C 0 0 0 0 0 0 -0.2537 0.7299 -0.6974 C 0 0 0 0 0 0 0.8418 0.8315 -0.1509 O 0 0 0 0 0 0 -0.5372 -0.1943 -1.6223 N 0 0 0 0 0 0 0.2282 -1.4002 -1.9225 C 0 0 0 0 0 0 0.6000 -2.2454 -0.7052 C 0 0 0 0 0 0 1.9001 -2.1102 -0.1679 C 0 0 0 0 0 0 2.3077 -2.8794 0.9367 C 0 0 0 0 0 0 1.4181 -3.8009 1.5142 C 0 0 0 0 0 0 0.1202 -3.9426 0.9891 C 0 0 0 0 0 0 -0.3109 -3.1686 -0.1136 C 0 0 0 0 0 0 -1.6880 -3.3665 -0.6146 N 0 3 0 0 0 0 -2.1365 -4.5076 -0.5977 O 0 0 0 0 0 0 -2.3292 -2.3956 -1.0054 O 0 5 0 0 0 0 -8.7348 0.3523 7.1560 H 0 0 0 0 0 0 -9.0102 -0.9107 5.9483 H 0 0 0 0 0 0 -7.5265 -0.9142 6.9055 H 0 0 0 0 0 0 -4.7746 3.3660 2.7163 H 0 0 0 0 0 0 -8.3216 3.0639 0.3001 H 0 0 0 0 0 0 -9.3747 1.6257 2.0397 H 0 0 0 0 0 0 -6.4214 5.1169 0.2596 H 0 0 0 0 0 0 -6.0018 3.7182 -0.6653 H 0 0 0 0 0 0 -5.0180 6.1824 1.5755 H 0 0 0 0 0 0 -3.3135 5.8515 1.6547 H 0 0 0 0 0 0 -3.6002 8.2888 -1.8134 H 0 0 0 0 0 0 -1.7631 4.9878 0.4104 H 0 0 0 0 0 0 -0.0072 3.3641 -0.0697 H 0 0 0 0 0 0 -2.9826 0.2916 -0.6395 H 0 0 0 0 0 0 -4.7450 1.8896 -0.1630 H 0 0 0 0 0 0 -1.4588 -0.1361 -2.0267 H 0 0 0 0 0 0 -0.3234 -2.0070 -2.6411 H 0 0 0 0 0 0 1.1404 -1.0971 -2.4390 H 0 0 0 0 0 0 2.5897 -1.3958 -0.5957 H 0 0 0 0 0 0 3.3024 -2.7579 1.3420 H 0 0 0 0 0 0 1.7281 -4.3942 2.3627 H 0 0 0 0 0 0 -0.5599 -4.6504 1.4416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 5 2 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 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 15 19 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 3 0 0 0 18 48 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 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC01492728 > -99.2914 > 0.000103608 > 1 $$$$ ZINC01492746 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -7.5928 4.6690 -9.0632 C 0 0 0 0 0 0 -6.3823 4.1768 -9.6299 O 0 0 0 0 0 0 -5.2459 4.9056 -9.3949 C 0 0 0 0 0 0 -4.1395 4.3230 -10.0070 N 0 0 0 0 0 0 -4.2552 3.4756 -10.5347 H 0 0 0 0 0 0 -2.9050 4.8390 -9.9287 C 0 0 0 0 0 0 -1.9344 4.3107 -10.4688 O 0 0 0 0 0 0 -2.7887 6.1071 -9.1321 C 0 0 0 0 0 0 -1.5514 6.7644 -8.9699 C 0 0 0 0 0 0 -1.4717 7.9508 -8.2120 C 0 0 0 0 0 0 -2.6441 8.4773 -7.6260 C 0 0 0 0 0 0 -3.8808 7.8228 -7.7878 C 0 0 0 0 0 0 -3.9638 6.6344 -8.5403 C 0 0 0 0 0 0 -5.2089 5.9988 -8.6894 N 0 0 0 0 0 0 -0.1241 8.6434 -8.0513 C 0 0 0 0 0 0 0.0359 9.4542 -6.8381 N 0 0 0 0 0 0 -0.0262 10.8948 -7.1036 C 0 0 0 0 0 0 1.3165 11.4769 -7.2783 C 0 0 0 0 0 0 2.4394 11.9364 -7.4139 C 0 0 0 0 0 0 0.1849 8.9169 -5.5918 C 0 0 0 0 0 0 0.4528 9.7331 -4.4646 C 0 0 0 0 0 0 0.5997 9.1784 -3.1781 C 0 0 0 0 0 0 0.4740 7.7898 -2.9762 C 0 0 0 0 0 0 0.2310 6.9613 -4.0933 C 0 0 0 0 0 0 0.0870 7.5191 -5.3784 C 0 0 0 0 0 0 0.6393 7.2143 -1.5993 C 0 0 0 0 0 0 1.3638 7.7483 -0.7627 O 0 0 0 0 0 0 -0.1028 6.1350 -1.3363 N 0 0 0 0 0 0 -0.1172 5.4464 -0.0570 C 0 0 0 0 0 0 -0.7765 4.0830 -0.1659 C 0 0 0 0 0 0 -0.3635 3.1716 -1.1605 C 0 0 0 0 0 0 -0.9778 1.9096 -1.2611 C 0 0 0 0 0 0 -2.0063 1.5531 -0.3671 C 0 0 0 0 0 0 -2.4308 2.4523 0.6389 C 0 0 0 0 0 0 -1.8044 3.7180 0.7297 C 0 0 0 0 0 0 -3.5090 2.0770 1.5772 N 0 3 0 0 0 0 -4.0228 0.9693 1.4564 O 0 0 0 0 0 0 -3.8419 2.8915 2.4324 O 0 5 0 0 0 0 -7.5400 4.7109 -7.9737 H 0 0 0 0 0 0 -7.8418 5.6613 -9.4439 H 0 0 0 0 0 0 -8.4122 4.0007 -9.3271 H 0 0 0 0 0 0 -0.6632 6.3524 -9.4284 H 0 0 0 0 0 0 -2.5971 9.3854 -7.0431 H 0 0 0 0 0 0 -4.7672 8.2377 -7.3302 H 0 0 0 0 0 0 0.0463 9.2483 -8.9431 H 0 0 0 0 0 0 0.6661 7.8913 -8.0696 H 0 0 0 0 0 0 -0.5998 11.1001 -8.0086 H 0 0 0 0 0 0 -0.5432 11.4241 -6.3032 H 0 0 0 0 0 0 3.4254 12.3266 -7.5276 H 0 0 0 0 0 0 0.5650 10.8014 -4.5595 H 0 0 0 0 0 0 0.8108 9.8261 -2.3388 H 0 0 0 0 0 0 0.1606 5.8896 -3.9825 H 0 0 0 0 0 0 -0.1069 6.8415 -6.1950 H 0 0 0 0 0 0 -0.7200 5.8012 -2.0587 H 0 0 0 0 0 0 -0.6344 6.0682 0.6758 H 0 0 0 0 0 0 0.9034 5.3117 0.3074 H 0 0 0 0 0 0 0.4315 3.4348 -1.8446 H 0 0 0 0 0 0 -0.6585 1.2118 -2.0224 H 0 0 0 0 0 0 -2.4704 0.5808 -0.4532 H 0 0 0 0 0 0 -2.1203 4.4136 1.4944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 14 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 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 3 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC01492746 > -21.7272 > 9.74748e-05 > 1 $$$$ ZINC01492746 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -8.7565 6.3169 -10.2997 C 0 0 0 0 0 0 -7.9298 7.2765 -9.6471 O 0 0 0 0 0 0 -6.5873 7.0101 -9.5931 C 0 0 0 0 0 0 -6.0460 5.9365 -10.0925 N 0 0 0 0 0 0 -6.3985 8.8250 -8.5920 H 0 0 0 0 0 0 -4.6578 5.7873 -9.9702 C 0 0 0 0 0 0 -4.0519 4.8096 -10.4079 O 0 0 0 0 0 0 -3.8725 6.8794 -9.2647 C 0 0 0 0 0 0 -2.4724 6.8052 -9.0996 C 0 0 0 0 0 0 -1.7784 7.8366 -8.4315 C 0 0 0 0 0 0 -2.4926 8.9514 -7.9370 C 0 0 0 0 0 0 -3.8890 9.0360 -8.0987 C 0 0 0 0 0 0 -4.5738 7.9990 -8.7615 C 0 0 0 0 0 0 -5.9031 8.0218 -8.9453 N 0 0 0 0 0 0 -0.2676 7.7327 -8.2649 C 0 0 0 0 0 0 0.2825 8.3834 -7.0699 N 0 0 0 0 0 0 1.0066 9.6212 -7.3768 C 0 0 0 0 0 0 2.4559 9.3881 -7.5080 C 0 0 0 0 0 0 3.6530 9.1698 -7.6058 C 0 0 0 0 0 0 0.1150 7.8932 -5.8062 C 0 0 0 0 0 0 0.7375 8.5048 -4.6893 C 0 0 0 0 0 0 0.5611 8.0000 -3.3862 C 0 0 0 0 0 0 -0.2511 6.8721 -3.1563 C 0 0 0 0 0 0 -0.8587 6.2376 -4.2615 C 0 0 0 0 0 0 -0.6793 6.7445 -5.5633 C 0 0 0 0 0 0 -0.4188 6.3408 -1.7620 C 0 0 0 0 0 0 0.4751 6.4609 -0.9283 O 0 0 0 0 0 0 -1.6258 5.8204 -1.4980 N 0 0 0 0 0 0 -2.0737 5.1461 -0.2794 C 0 0 0 0 0 0 -1.0416 4.2772 0.4286 C 0 0 0 0 0 0 -0.7637 4.4725 1.7970 C 0 0 0 0 0 0 0.1942 3.6699 2.4446 C 0 0 0 0 0 0 0.8773 2.6685 1.7271 C 0 0 0 0 0 0 0.6093 2.4564 0.3547 C 0 0 0 0 0 0 -0.3591 3.2662 -0.2826 C 0 0 0 0 0 0 1.3256 1.4075 -0.3999 N 0 3 0 0 0 0 2.1719 0.7432 0.1906 O 0 0 0 0 0 0 1.0333 1.2405 -1.5803 O 0 5 0 0 0 0 -8.4785 6.1927 -11.3479 H 0 0 0 0 0 0 -8.7130 5.3451 -9.8045 H 0 0 0 0 0 0 -9.7922 6.6545 -10.2717 H 0 0 0 0 0 0 -1.9290 5.9535 -9.4832 H 0 0 0 0 0 0 -1.9670 9.7439 -7.4246 H 0 0 0 0 0 0 -4.4158 9.8952 -7.7106 H 0 0 0 0 0 0 0.1941 8.1316 -9.1693 H 0 0 0 0 0 0 0.0192 6.6802 -8.2475 H 0 0 0 0 0 0 0.6536 10.0594 -8.3114 H 0 0 0 0 0 0 0.8349 10.3816 -6.6151 H 0 0 0 0 0 0 4.6969 8.9659 -7.6851 H 0 0 0 0 0 0 1.3765 9.3657 -4.8037 H 0 0 0 0 0 0 1.0567 8.4824 -2.5552 H 0 0 0 0 0 0 -1.4571 5.3488 -4.1290 H 0 0 0 0 0 0 -1.1714 6.2241 -6.3699 H 0 0 0 0 0 0 -2.2863 5.8673 -2.2566 H 0 0 0 0 0 0 -2.9333 4.5222 -0.5253 H 0 0 0 0 0 0 -2.4368 5.9107 0.4087 H 0 0 0 0 0 0 -1.2727 5.2464 2.3538 H 0 0 0 0 0 0 0.4118 3.8272 3.4913 H 0 0 0 0 0 0 1.6151 2.0625 2.2332 H 0 0 0 0 0 0 -0.5699 3.1201 -1.3320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 3 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC01492746 > -18.6647 > 8.08774e-05 > 1 $$$$ ZINC01492746 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -7.0433 4.4027 -9.7608 C 0 0 0 0 0 0 -7.0451 5.2614 -8.6255 O 0 0 0 0 0 0 -5.9367 5.9895 -8.3623 C 0 0 0 0 0 0 -6.0350 6.7604 -7.2904 N 0 0 0 0 0 0 -4.2659 8.7523 -5.6842 H 0 0 0 0 0 0 -4.9745 7.5099 -6.9719 C 0 0 0 0 0 0 -5.0705 8.2989 -5.8633 O 0 0 0 0 0 0 -3.7967 7.4837 -7.7405 C 0 0 0 0 0 0 -2.6570 8.2623 -7.4357 C 0 0 0 0 0 0 -1.5001 8.1727 -8.2403 C 0 0 0 0 0 0 -1.5048 7.3142 -9.3574 C 0 0 0 0 0 0 -2.6477 6.5487 -9.6593 C 0 0 0 0 0 0 -3.8039 6.6202 -8.8595 C 0 0 0 0 0 0 -4.8778 5.8775 -9.1616 N 0 0 0 0 0 0 -0.2449 8.9862 -7.9341 C 0 0 0 0 0 0 -0.1985 9.6302 -6.6155 N 0 0 0 0 0 0 -0.4445 11.0746 -6.6800 C 0 0 0 0 0 0 0.8115 11.8403 -6.7723 C 0 0 0 0 0 0 1.8649 12.4532 -6.8418 C 0 0 0 0 0 0 0.0380 8.9512 -5.4546 C 0 0 0 0 0 0 0.2263 9.6337 -4.2271 C 0 0 0 0 0 0 0.4559 8.9309 -3.0283 C 0 0 0 0 0 0 0.4937 7.5226 -3.0170 C 0 0 0 0 0 0 0.3300 6.8296 -4.2360 C 0 0 0 0 0 0 0.1046 7.5356 -5.4339 C 0 0 0 0 0 0 0.7499 6.7908 -1.7309 C 0 0 0 0 0 0 1.4328 7.2861 -0.8378 O 0 0 0 0 0 0 0.1333 5.6121 -1.6073 N 0 0 0 0 0 0 0.2214 4.7676 -0.4277 C 0 0 0 0 0 0 -0.3149 3.3726 -0.6967 C 0 0 0 0 0 0 0.1247 2.6456 -1.8232 C 0 0 0 0 0 0 -0.3759 1.3537 -2.0694 C 0 0 0 0 0 0 -1.3156 0.7822 -1.1894 C 0 0 0 0 0 0 -1.7636 1.4937 -0.0520 C 0 0 0 0 0 0 -1.2528 2.7922 0.1838 C 0 0 0 0 0 0 -2.7462 0.8918 0.8734 N 0 3 0 0 0 0 -3.1576 -0.2376 0.6271 O 0 0 0 0 0 0 -3.1041 1.5494 1.8455 O 0 5 0 0 0 0 -6.8955 4.9647 -10.6841 H 0 0 0 0 0 0 -6.2686 3.6388 -9.6803 H 0 0 0 0 0 0 -8.0046 3.8949 -9.8311 H 0 0 0 0 0 0 -2.6506 8.9263 -6.5861 H 0 0 0 0 0 0 -0.6295 7.2396 -9.9866 H 0 0 0 0 0 0 -2.6533 5.8907 -10.5144 H 0 0 0 0 0 0 -0.1292 9.7297 -8.7245 H 0 0 0 0 0 0 0.6264 8.3370 -8.0330 H 0 0 0 0 0 0 -1.0542 11.3269 -7.5490 H 0 0 0 0 0 0 -1.0087 11.4215 -5.8141 H 0 0 0 0 0 0 2.7909 12.9799 -6.8976 H 0 0 0 0 0 0 0.2142 10.7110 -4.1753 H 0 0 0 0 0 0 0.6056 9.4790 -2.1084 H 0 0 0 0 0 0 0.3858 5.7517 -4.2698 H 0 0 0 0 0 0 -0.0223 6.9571 -6.3355 H 0 0 0 0 0 0 -0.4643 5.3089 -2.3588 H 0 0 0 0 0 0 -0.3268 5.2400 0.3893 H 0 0 0 0 0 0 1.2610 4.6847 -0.1039 H 0 0 0 0 0 0 0.8538 3.0728 -2.4977 H 0 0 0 0 0 0 -0.0371 0.7971 -2.9319 H 0 0 0 0 0 0 -1.6925 -0.2112 -1.3877 H 0 0 0 0 0 0 -1.5881 3.3454 1.0499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 3 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC01492746 > -103.826 > 0.000104046 > 1 $$$$ ZINC01493498 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 0.8857 0.2478 -1.9536 C 0 0 0 0 0 0 -0.3693 -0.3278 -1.3181 C 0 0 0 0 0 0 -1.3882 -0.8194 -2.1648 C 0 0 0 0 0 0 -2.5680 -1.3668 -1.6252 C 0 0 0 0 0 0 -2.7431 -1.4296 -0.2308 C 0 0 0 0 0 0 -1.7346 -0.9456 0.6236 C 0 0 0 0 0 0 -0.5493 -0.3974 0.0906 C 0 0 0 0 0 0 0.6791 0.2210 1.2644 S 0 0 0 0 0 0 2.0183 -0.1778 0.8057 O 0 0 0 0 0 0 0.2571 -0.0851 2.6395 O 0 0 0 0 0 0 0.6021 1.9137 1.0552 N 0 0 0 0 0 0 -0.5546 2.6732 1.1526 C 0 0 0 0 0 0 -1.6295 2.2308 1.5496 O 0 0 0 0 0 0 -0.4453 4.0411 0.5418 C 0 0 0 0 0 0 0.7413 4.8009 0.6607 C 0 0 0 0 0 0 0.8209 6.0832 0.0835 C 0 0 0 0 0 0 -0.2912 6.6114 -0.6011 C 0 0 0 0 0 0 -1.5058 5.8743 -0.7249 C 0 0 0 0 0 0 -1.5561 4.5904 -0.1362 C 0 0 0 0 0 0 -2.4350 6.6724 -1.4660 C 0 0 0 0 0 0 -1.7878 7.8390 -1.7740 C 0 0 0 0 0 0 -0.4992 7.8196 -1.2539 N 0 0 0 0 0 0 0.4571 8.9044 -1.3910 C 0 0 0 0 0 0 0.9445 9.0250 -2.8237 C 0 0 0 0 0 0 1.7246 7.9972 -3.3908 C 0 0 0 0 0 0 2.1757 8.1076 -4.7188 C 0 0 0 0 0 0 1.8493 9.2418 -5.4864 C 0 0 0 0 0 0 1.0614 10.2778 -4.9294 C 0 0 0 0 0 0 0.6187 10.1607 -3.5944 C 0 0 0 0 0 0 0.6942 11.4567 -5.6314 N 0 0 0 0 0 0 0.8439 11.7542 -6.9749 C 0 0 0 0 0 0 1.3360 11.0535 -7.8572 O 0 0 0 0 0 0 0.3416 12.9750 -7.1752 O 0 0 0 0 0 0 0.3736 13.5289 -8.4804 C 0 0 0 0 0 0 -0.2157 14.9494 -8.4599 C 0 0 0 0 0 0 0.6351 15.9047 -7.6072 C 0 0 0 0 0 0 -0.3790 15.4922 -9.8867 C 0 0 0 0 0 0 1.7420 -0.3986 -1.7585 H 0 0 0 0 0 0 0.7789 0.3328 -3.0354 H 0 0 0 0 0 0 1.1039 1.2431 -1.5697 H 0 0 0 0 0 0 -1.2714 -0.7816 -3.2385 H 0 0 0 0 0 0 -3.3411 -1.7387 -2.2828 H 0 0 0 0 0 0 -3.6498 -1.8447 0.1855 H 0 0 0 0 0 0 -1.8719 -0.9823 1.6949 H 0 0 0 0 0 0 1.3719 2.2439 0.4855 H 0 0 0 0 0 0 1.5906 4.4118 1.2063 H 0 0 0 0 0 0 1.7283 6.6600 0.1747 H 0 0 0 0 0 0 -2.4687 4.0151 -0.2073 H 0 0 0 0 0 0 -3.4445 6.3942 -1.7309 H 0 0 0 0 0 0 -2.1427 8.6932 -2.3341 H 0 0 0 0 0 0 -0.0170 9.8301 -1.0629 H 0 0 0 0 0 0 1.3071 8.7374 -0.7295 H 0 0 0 0 0 0 1.9733 7.1203 -2.8101 H 0 0 0 0 0 0 2.7740 7.3204 -5.1537 H 0 0 0 0 0 0 2.2206 9.2910 -6.4984 H 0 0 0 0 0 0 0.0198 10.9449 -3.1554 H 0 0 0 0 0 0 0.2336 12.1832 -5.1091 H 0 0 0 0 0 0 1.3986 13.5474 -8.8547 H 0 0 0 0 0 0 -0.2049 12.8917 -9.1513 H 0 0 0 0 0 0 -1.2104 14.8931 -8.0149 H 0 0 0 0 0 0 0.2016 16.9049 -7.5835 H 0 0 0 0 0 0 0.7079 15.5576 -6.5760 H 0 0 0 0 0 0 1.6492 15.9902 -7.9990 H 0 0 0 0 0 0 -1.0169 14.8406 -10.4849 H 0 0 0 0 0 0 -0.8357 16.4824 -9.8828 H 0 0 0 0 0 0 0.5829 15.5714 -10.3946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 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 45 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 46 1 0 0 0 16 17 1 0 0 0 16 47 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 48 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 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 M END > ZINC01493498 > -18.1789 > 7.49171e-05 > 1 $$$$ ZINC01493501 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 0.9165 0.2728 -1.9222 C 0 0 0 0 0 0 -0.3719 -0.2916 -1.3463 C 0 0 0 0 0 0 -1.3507 -0.7821 -2.2396 C 0 0 0 0 0 0 -2.5592 -1.3192 -1.7561 C 0 0 0 0 0 0 -2.8034 -1.3728 -0.3717 C 0 0 0 0 0 0 -1.8354 -0.8898 0.5289 C 0 0 0 0 0 0 -0.6218 -0.3518 0.0521 C 0 0 0 0 0 0 0.5509 0.2661 1.2818 S 0 0 0 0 0 0 1.9087 -0.1433 0.8922 O 0 0 0 0 0 0 0.0596 -0.0293 2.6360 O 0 0 0 0 0 0 0.4950 1.9580 1.0597 N 0 0 0 0 0 0 -0.6603 2.7250 1.0955 C 0 0 0 0 0 0 -1.7563 2.2913 1.4411 O 0 0 0 0 0 0 -0.5124 4.0887 0.4834 C 0 0 0 0 0 0 0.6716 4.8420 0.6569 C 0 0 0 0 0 0 0.7878 6.1204 0.0774 C 0 0 0 0 0 0 -0.2857 6.6514 -0.6643 C 0 0 0 0 0 0 -1.4973 5.9209 -0.8443 C 0 0 0 0 0 0 -1.5847 4.6407 -0.2518 C 0 0 0 0 0 0 -2.3836 6.7203 -1.6349 C 0 0 0 0 0 0 -1.7146 7.8812 -1.9166 C 0 0 0 0 0 0 -0.4535 7.8571 -1.3332 N 0 0 0 0 0 0 0.5153 8.9351 -1.4286 C 0 0 0 0 0 0 1.0780 9.0406 -2.8347 C 0 0 0 0 0 0 1.8826 8.0047 -3.3505 C 0 0 0 0 0 0 2.4035 8.1010 -4.6538 C 0 0 0 0 0 0 2.1228 9.2292 -5.4478 C 0 0 0 0 0 0 1.3110 10.2732 -4.9426 C 0 0 0 0 0 0 0.7980 10.1702 -3.6318 C 0 0 0 0 0 0 0.9863 11.4469 -5.6738 N 0 0 0 0 0 0 1.2046 11.7296 -7.0111 C 0 0 0 0 0 0 1.7381 11.0181 -7.8601 O 0 0 0 0 0 0 0.7182 12.9498 -7.2497 O 0 0 0 0 0 0 0.8087 13.4820 -8.5597 C 0 0 0 0 0 0 0.1670 14.8527 -8.5847 C 0 0 0 0 0 0 -1.3334 14.9910 -8.7097 C 0 0 0 0 0 0 -0.4424 15.3930 -9.8585 C 0 0 0 0 0 0 1.7581 -0.3776 -1.6813 H 0 0 0 0 0 0 0.8640 0.3520 -3.0083 H 0 0 0 0 0 0 1.1218 1.2689 -1.5334 H 0 0 0 0 0 0 -1.1807 -0.7513 -3.3064 H 0 0 0 0 0 0 -3.3011 -1.6904 -2.4490 H 0 0 0 0 0 0 -3.7322 -1.7800 0.0015 H 0 0 0 0 0 0 -2.0257 -0.9193 1.5922 H 0 0 0 0 0 0 1.2941 2.2803 0.5270 H 0 0 0 0 0 0 1.4904 4.4510 1.2460 H 0 0 0 0 0 0 1.6932 6.6924 0.2103 H 0 0 0 0 0 0 -2.4963 4.0705 -0.3649 H 0 0 0 0 0 0 -3.3805 6.4466 -1.9479 H 0 0 0 0 0 0 -2.0360 8.7343 -2.4983 H 0 0 0 0 0 0 0.0303 9.8664 -1.1337 H 0 0 0 0 0 0 1.3282 8.7689 -0.7219 H 0 0 0 0 0 0 2.0966 7.1323 -2.7496 H 0 0 0 0 0 0 3.0206 7.3076 -5.0493 H 0 0 0 0 0 0 2.5473 9.2676 -6.4392 H 0 0 0 0 0 0 0.1801 10.9607 -3.2322 H 0 0 0 0 0 0 0.5021 12.1801 -5.1830 H 0 0 0 0 0 0 1.8531 13.5650 -8.8641 H 0 0 0 0 0 0 0.3026 12.8252 -9.2691 H 0 0 0 0 0 0 0.6613 15.5805 -7.9436 H 0 0 0 0 0 0 -1.9175 14.0791 -8.8198 H 0 0 0 0 0 0 -1.8130 15.7850 -8.1406 H 0 0 0 0 0 0 -0.3277 16.4566 -10.0587 H 0 0 0 0 0 0 -0.4368 14.7510 -10.7376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 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 45 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 46 1 0 0 0 16 17 1 0 0 0 16 47 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 48 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 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 37 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01493501 > -9.22 > 5.5633e-05 > 1 $$$$ ZINC01493502 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.8069 0.2682 -2.0756 C 0 0 0 0 0 0 -0.4528 -0.2962 -1.4392 C 0 0 0 0 0 0 -1.4939 -0.7400 -2.2852 C 0 0 0 0 0 0 -2.6791 -1.2751 -1.7451 C 0 0 0 0 0 0 -2.8373 -1.3735 -0.3507 C 0 0 0 0 0 0 -1.8066 -0.9373 0.5030 C 0 0 0 0 0 0 -0.6159 -0.4016 -0.0307 C 0 0 0 0 0 0 0.6419 0.1547 1.1429 S 0 0 0 0 0 0 1.9654 -0.2617 0.6549 O 0 0 0 0 0 0 0.2310 -0.1804 2.5146 O 0 0 0 0 0 0 0.6019 1.8540 0.9824 N 0 0 0 0 0 0 -0.5353 2.6369 1.1170 C 0 0 0 0 0 0 -1.6149 2.2083 1.5164 O 0 0 0 0 0 0 -0.4021 4.0186 0.5430 C 0 0 0 0 0 0 0.8034 4.7472 0.6666 C 0 0 0 0 0 0 0.9054 6.0430 0.1242 C 0 0 0 0 0 0 -0.2030 6.6157 -0.5300 C 0 0 0 0 0 0 -1.4361 5.9106 -0.6575 C 0 0 0 0 0 0 -1.5086 4.6121 -0.1041 C 0 0 0 0 0 0 -2.3560 6.7504 -1.3632 C 0 0 0 0 0 0 -1.6859 7.9100 -1.6475 C 0 0 0 0 0 0 -0.3913 7.8463 -1.1461 N 0 0 0 0 0 0 0.5882 8.9123 -1.2661 C 0 0 0 0 0 0 1.0567 9.0643 -2.7022 C 0 0 0 0 0 0 1.8032 8.0358 -3.3118 C 0 0 0 0 0 0 2.2367 8.1754 -4.6428 C 0 0 0 0 0 0 1.9263 9.3396 -5.3711 C 0 0 0 0 0 0 1.1721 10.3767 -4.7713 C 0 0 0 0 0 0 0.7468 10.2300 -3.4336 C 0 0 0 0 0 0 0.8228 11.5846 -5.4320 N 0 0 0 0 0 0 0.9573 11.9188 -6.7687 C 0 0 0 0 0 0 1.4215 11.2328 -7.6771 O 0 0 0 0 0 0 0.4780 13.1648 -6.9229 O 0 0 0 0 0 0 0.4623 13.7845 -8.2042 C 0 0 0 0 0 0 -0.8073 14.6400 -8.2973 C 0 0 0 0 0 0 1.7350 14.6253 -8.3843 C 0 0 0 0 0 0 1.6503 -0.4030 -1.9104 H 0 0 0 0 0 0 0.6880 0.3862 -3.1529 H 0 0 0 0 0 0 1.0533 1.2469 -1.6669 H 0 0 0 0 0 0 -1.3904 -0.6744 -3.3590 H 0 0 0 0 0 0 -3.4692 -1.6103 -2.4021 H 0 0 0 0 0 0 -3.7479 -1.7792 0.0663 H 0 0 0 0 0 0 -1.9306 -1.0012 1.5746 H 0 0 0 0 0 0 1.3717 2.1824 0.4115 H 0 0 0 0 0 0 1.6504 4.3235 1.1893 H 0 0 0 0 0 0 1.8272 6.5960 0.2189 H 0 0 0 0 0 0 -2.4352 4.0602 -0.1784 H 0 0 0 0 0 0 -3.3752 6.5030 -1.6217 H 0 0 0 0 0 0 -2.0280 8.7875 -2.1787 H 0 0 0 0 0 0 0.1409 9.8385 -0.9036 H 0 0 0 0 0 0 1.4439 8.7060 -0.6234 H 0 0 0 0 0 0 2.0394 7.1363 -2.7613 H 0 0 0 0 0 0 2.8093 7.3877 -5.1103 H 0 0 0 0 0 0 2.2835 9.4103 -6.3870 H 0 0 0 0 0 0 0.1737 11.0147 -2.9621 H 0 0 0 0 0 0 0.3881 12.3059 -4.8812 H 0 0 0 0 0 0 0.4171 13.0307 -8.9924 H 0 0 0 0 0 0 -0.8246 15.4114 -7.5269 H 0 0 0 0 0 0 -0.8774 15.1330 -9.2672 H 0 0 0 0 0 0 -1.6998 14.0258 -8.1748 H 0 0 0 0 0 0 1.8189 15.3910 -7.6127 H 0 0 0 0 0 0 2.6265 13.9993 -8.3319 H 0 0 0 0 0 0 1.7416 15.1231 -9.3540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 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 44 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 45 1 0 0 0 16 17 1 0 0 0 16 46 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 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 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 28 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC01493502 > -16.1229 > 7.12784e-05 > 1 $$$$ ZINC01494159 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 -5.2380 2.3091 1.4747 C 0 0 0 0 0 0 -4.5682 1.7324 0.2223 C 0 0 0 0 0 0 -4.7893 2.5962 -1.0057 C 0 0 0 0 0 0 -4.2157 3.8841 -1.0763 C 0 0 0 0 0 0 -4.4159 4.6874 -2.2160 C 0 0 0 0 0 0 -5.1896 4.1989 -3.2858 C 0 0 0 0 0 0 -5.7705 2.9172 -3.2228 C 0 0 0 0 0 0 -5.5676 2.1151 -2.0813 C 0 0 0 0 0 0 -5.3814 5.2022 -4.7577 S 0 0 0 0 0 0 -5.4451 6.6136 -4.3550 O 0 0 0 0 0 0 -6.4129 4.6087 -5.6215 O 0 0 0 0 0 0 -3.8736 4.9829 -5.5402 N 0 0 2 0 0 0 -3.5641 3.6898 -6.1399 C 0 0 1 0 0 0 -4.3785 2.9835 -5.9688 H 0 0 0 0 0 0 -3.2800 3.8432 -7.6560 C 0 0 0 0 0 0 -1.7633 3.6172 -7.8763 C 0 0 0 0 0 0 -1.2776 3.0954 -6.5517 C 0 0 0 0 0 0 -2.2791 3.1378 -5.5928 C 0 0 0 0 0 0 -2.0445 2.7160 -4.2755 C 0 0 0 0 0 0 -0.7546 2.2477 -3.9295 C 0 0 0 0 0 0 0.2642 2.1933 -4.9173 C 0 0 0 0 0 0 0.0092 2.6224 -6.2396 C 0 0 0 0 0 0 -0.4978 1.7958 -2.6020 N 0 0 0 0 0 0 -0.1173 0.3766 -2.4672 C 0 0 0 0 0 0 -1.1063 -0.5035 -1.7096 C 0 0 0 0 0 0 -0.6599 -1.4268 -0.7450 C 0 0 0 0 0 0 -1.6111 -2.2081 -0.0699 C 0 0 0 0 0 0 -2.9686 -2.0449 -0.3918 C 0 0 0 0 0 0 -3.4029 -1.1720 -1.3201 N 0 0 0 0 0 0 -2.4900 -0.4275 -1.9700 C 0 0 0 0 0 0 -0.6726 2.6354 -1.5413 C 0 0 0 0 0 0 -0.9948 3.8183 -1.6785 O 0 0 0 0 0 0 -0.4230 2.1166 -0.1147 C 0 0 0 0 0 0 -0.5069 3.2078 0.9669 C 0 0 0 0 0 0 -0.3194 2.6273 2.3549 C 0 0 0 0 0 0 -1.4290 2.1207 3.0634 C 0 0 0 0 0 0 -1.2557 1.5688 4.3474 C 0 0 0 0 0 0 0.0271 1.5214 4.9266 C 0 0 0 0 0 0 1.1367 2.0260 4.2212 C 0 0 0 0 0 0 0.9645 2.5777 2.9367 C 0 0 0 0 0 0 -5.0761 1.6598 2.3352 H 0 0 0 0 0 0 -4.8408 3.2936 1.7231 H 0 0 0 0 0 0 -6.3142 2.4092 1.3309 H 0 0 0 0 0 0 -4.9491 0.7270 0.0380 H 0 0 0 0 0 0 -3.4968 1.6251 0.3878 H 0 0 0 0 0 0 -3.6114 4.2595 -0.2630 H 0 0 0 0 0 0 -3.9705 5.6697 -2.2805 H 0 0 0 0 0 0 -6.3602 2.5543 -4.0521 H 0 0 0 0 0 0 -6.0082 1.1287 -2.0366 H 0 0 0 0 0 0 -3.1149 5.3391 -4.9618 H 0 0 0 0 0 0 -3.8238 3.0589 -8.1838 H 0 0 0 0 0 0 -3.6287 4.7909 -8.0688 H 0 0 0 0 0 0 -1.2557 4.5554 -8.1024 H 0 0 0 0 0 0 -1.5649 2.9086 -8.6809 H 0 0 0 0 0 0 -2.8332 2.7510 -3.5396 H 0 0 0 0 0 0 1.2509 1.8348 -4.6626 H 0 0 0 0 0 0 0.7863 2.5941 -6.9898 H 0 0 0 0 0 0 0.0082 -0.0764 -3.4518 H 0 0 0 0 0 0 0.8657 0.3215 -1.9978 H 0 0 0 0 0 0 0.3908 -1.5304 -0.5160 H 0 0 0 0 0 0 -1.3098 -2.9222 0.6824 H 0 0 0 0 0 0 -3.7257 -2.6290 0.1102 H 0 0 0 0 0 0 -2.8783 0.2594 -2.7076 H 0 0 0 0 0 0 -1.1669 1.3569 0.1155 H 0 0 0 0 0 0 0.5555 1.6398 -0.0674 H 0 0 0 0 0 0 0.2457 3.9775 0.7887 H 0 0 0 0 0 0 -1.4734 3.7125 0.9247 H 0 0 0 0 0 0 -2.4161 2.1538 2.6258 H 0 0 0 0 0 0 -2.1075 1.1835 4.8889 H 0 0 0 0 0 0 0.1595 1.1000 5.9127 H 0 0 0 0 0 0 2.1205 1.9915 4.6666 H 0 0 0 0 0 0 1.8207 2.9630 2.4020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 49 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 50 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 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 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 55 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 68 1 0 0 0 37 38 1 0 0 0 37 69 1 0 0 0 38 39 2 0 0 0 38 70 1 0 0 0 39 40 1 0 0 0 39 71 1 0 0 0 40 72 1 0 0 0 M END > ZINC01494159 > 13_S_12_18_15_14 > -20.208 > 6.38816e-05 > 1 > 12_S_9_13_50 > 13_S_12_18_15_14 $$$$ ZINC01494161 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 -1.0593 9.2522 -1.0981 C 0 0 0 0 0 0 -1.1455 7.7229 -1.0998 C 0 0 0 0 0 0 0.1064 7.0806 -0.5294 C 0 0 0 0 0 0 0.1204 6.6131 0.8026 C 0 0 0 0 0 0 1.2927 6.0423 1.3386 C 0 0 0 0 0 0 2.4480 5.9366 0.5392 C 0 0 0 0 0 0 2.4415 6.3985 -0.7915 C 0 0 0 0 0 0 1.2678 6.9700 -1.3250 C 0 0 0 0 0 0 3.9190 5.1740 1.2234 S 0 0 0 0 0 0 4.0814 5.6517 2.6029 O 0 0 0 0 0 0 5.0164 5.2690 0.2495 O 0 0 0 0 0 0 3.4698 3.5230 1.3311 N 0 0 2 0 0 0 3.3705 2.7100 0.1227 C 0 0 1 0 0 0 3.7116 3.2703 -0.7498 H 0 0 0 0 0 0 4.1837 1.4030 0.3025 C 0 0 0 0 0 0 3.1755 0.2624 0.5905 C 0 0 0 0 0 0 1.8473 0.8593 0.2136 C 0 0 0 0 0 0 1.9655 2.2125 -0.0682 C 0 0 0 0 0 0 0.8532 2.9740 -0.4536 C 0 0 0 0 0 0 -0.4136 2.3503 -0.5162 C 0 0 0 0 0 0 -0.5325 0.9655 -0.2201 C 0 0 0 0 0 0 0.6034 0.2070 0.1437 C 0 0 0 0 0 0 -1.5324 3.1437 -0.9034 N 0 0 0 0 0 0 -1.3914 3.8088 -2.2151 C 0 0 0 0 0 0 -2.6636 3.8557 -3.0113 C 0 0 0 0 0 0 -3.2492 4.9881 -3.3829 N 0 0 0 0 0 0 -4.3803 4.5956 -4.0894 C 0 0 0 0 0 0 -4.4343 3.2233 -4.1247 C 0 0 0 0 0 0 -3.3206 2.7587 -3.4366 N 0 0 0 0 0 0 -2.9679 1.3666 -3.2294 C 0 0 0 0 0 0 -2.5889 3.3005 -0.0574 C 0 0 0 0 0 0 -2.8406 2.5011 0.8459 O 0 0 0 0 0 0 -3.4922 4.5353 -0.1833 C 0 0 0 0 0 0 -3.9857 5.0557 1.1781 C 0 0 0 0 0 0 -4.6338 6.4227 1.0581 C 0 0 0 0 0 0 -4.0011 7.5598 1.6040 C 0 0 0 0 0 0 -4.5929 8.8308 1.4714 C 0 0 0 0 0 0 -5.8204 8.9697 0.7956 C 0 0 0 0 0 0 -6.4566 7.8364 0.2531 C 0 0 0 0 0 0 -5.8647 6.5652 0.3841 C 0 0 0 0 0 0 -0.9270 9.6363 -0.0862 H 0 0 0 0 0 0 -0.2228 9.6035 -1.7027 H 0 0 0 0 0 0 -1.9714 9.6911 -1.5033 H 0 0 0 0 0 0 -1.3108 7.3585 -2.1149 H 0 0 0 0 0 0 -2.0157 7.4148 -0.5210 H 0 0 0 0 0 0 -0.7616 6.7014 1.4208 H 0 0 0 0 0 0 1.3169 5.6896 2.3596 H 0 0 0 0 0 0 3.3353 6.3142 -1.3929 H 0 0 0 0 0 0 1.2644 7.3342 -2.3428 H 0 0 0 0 0 0 2.6722 3.4076 1.9524 H 0 0 0 0 0 0 4.9788 1.4748 1.0460 H 0 0 0 0 0 0 4.6710 1.1837 -0.6484 H 0 0 0 0 0 0 3.1656 0.0062 1.6504 H 0 0 0 0 0 0 3.3918 -0.6374 0.0139 H 0 0 0 0 0 0 0.9625 4.0222 -0.6808 H 0 0 0 0 0 0 -1.4979 0.4813 -0.2638 H 0 0 0 0 0 0 0.5134 -0.8450 0.3733 H 0 0 0 0 0 0 -1.0303 4.8253 -2.0612 H 0 0 0 0 0 0 -0.6384 3.3059 -2.8231 H 0 0 0 0 0 0 -5.0595 5.3227 -4.5116 H 0 0 0 0 0 0 -5.1580 2.5619 -4.5786 H 0 0 0 0 0 0 -3.2401 1.0647 -2.2176 H 0 0 0 0 0 0 -3.4998 0.7348 -3.9411 H 0 0 0 0 0 0 -1.8963 1.2231 -3.3705 H 0 0 0 0 0 0 -2.9366 5.3362 -0.6655 H 0 0 0 0 0 0 -4.3411 4.2995 -0.8248 H 0 0 0 0 0 0 -4.7085 4.3593 1.6061 H 0 0 0 0 0 0 -3.1573 5.1066 1.8866 H 0 0 0 0 0 0 -3.0591 7.4658 2.1241 H 0 0 0 0 0 0 -4.1053 9.6998 1.8889 H 0 0 0 0 0 0 -6.2747 9.9447 0.6942 H 0 0 0 0 0 0 -7.3983 7.9421 -0.2656 H 0 0 0 0 0 0 -6.3561 5.7008 -0.0388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 49 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 50 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 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 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 55 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 24 59 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 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 34 68 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 38 39 2 0 0 0 38 71 1 0 0 0 39 40 1 0 0 0 39 72 1 0 0 0 40 73 1 0 0 0 M END > ZINC01494161 > 13_S_12_18_15_14 > -5.52698 > 9.26435e-05 > 1 > 12_S_9_13_50 > 13_S_12_18_15_14 $$$$ ZINC01494163 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -7.9651 6.9468 -2.5290 C 0 0 0 0 0 0 -6.5763 6.3015 -2.4890 C 0 0 0 0 0 0 -5.7562 6.7961 -1.3128 C 0 0 0 0 0 0 -5.8979 6.1797 -0.0522 C 0 0 0 0 0 0 -5.1673 6.6551 1.0546 C 0 0 0 0 0 0 -4.2889 7.7437 0.8928 C 0 0 0 0 0 0 -4.1303 8.3561 -0.3657 C 0 0 0 0 0 0 -4.8682 7.8821 -1.4693 C 0 0 0 0 0 0 -3.3501 8.3286 2.3028 S 0 0 0 0 0 0 -4.2412 8.3609 3.4704 O 0 0 0 0 0 0 -2.5572 9.5035 1.9124 O 0 0 0 0 0 0 -2.2532 7.0441 2.5701 N 0 0 2 0 0 0 -1.1886 6.7998 1.6054 C 0 0 1 0 0 0 -1.3401 7.4015 0.7069 H 0 0 0 0 0 0 0.1998 7.0784 2.2347 C 0 0 0 0 0 0 0.8961 5.7127 2.4590 C 0 0 0 0 0 0 0.0172 4.7326 1.7304 C 0 0 0 0 0 0 -1.1328 5.3432 1.2512 C 0 0 0 0 0 0 -2.1111 4.6173 0.5569 C 0 0 0 0 0 0 -1.9029 3.2333 0.3497 C 0 0 0 0 0 0 -0.7288 2.6077 0.8450 C 0 0 0 0 0 0 0.2471 3.3591 1.5373 C 0 0 0 0 0 0 -2.9065 2.4622 -0.3019 N 0 0 0 0 0 0 -3.6361 1.5085 0.5442 C 0 0 0 0 0 0 -4.6798 2.2502 1.3325 C 0 0 0 0 0 0 -5.8630 2.6035 0.8430 N 0 0 0 0 0 0 -6.5224 3.2347 1.8901 C 0 0 0 0 0 0 -5.6955 3.2687 2.9849 C 0 0 0 0 0 0 -4.5176 2.6295 2.6182 N 0 0 0 0 0 0 -3.3689 2.4270 3.4815 C 0 0 0 0 0 0 -3.3115 2.6859 -1.5826 C 0 0 0 0 0 0 -4.2942 2.1410 -2.0849 O 0 0 0 0 0 0 -2.5417 3.6660 -2.4304 C 0 0 0 0 0 0 -1.1406 3.5596 -2.6008 C 0 0 0 0 0 0 -0.4487 4.4841 -3.4078 C 0 0 0 0 0 0 -1.1543 5.5103 -4.0647 C 0 0 0 0 0 0 -2.5514 5.6050 -3.9238 C 0 0 0 0 0 0 -3.2411 4.6804 -3.1179 C 0 0 0 0 0 0 -3.4154 6.8548 -4.7391 Cl 0 0 0 0 0 0 -7.8920 8.0311 -2.6172 H 0 0 0 0 0 0 -8.5396 6.5806 -3.3800 H 0 0 0 0 0 0 -8.5300 6.7216 -1.6240 H 0 0 0 0 0 0 -6.0466 6.5108 -3.4189 H 0 0 0 0 0 0 -6.6731 5.2162 -2.4284 H 0 0 0 0 0 0 -6.5753 5.3460 0.0664 H 0 0 0 0 0 0 -5.2791 6.1943 2.0250 H 0 0 0 0 0 0 -3.4521 9.1898 -0.4765 H 0 0 0 0 0 0 -4.7564 8.3591 -2.4330 H 0 0 0 0 0 0 -2.7391 6.1982 2.8571 H 0 0 0 0 0 0 0.1515 7.6826 3.1418 H 0 0 0 0 0 0 0.7888 7.6492 1.5159 H 0 0 0 0 0 0 0.9238 5.4561 3.5184 H 0 0 0 0 0 0 1.9142 5.7012 2.0690 H 0 0 0 0 0 0 -3.0065 5.1059 0.1996 H 0 0 0 0 0 0 -0.5704 1.5492 0.6955 H 0 0 0 0 0 0 1.1426 2.8881 1.9169 H 0 0 0 0 0 0 -4.1269 0.7304 -0.0429 H 0 0 0 0 0 0 -2.9553 0.9847 1.2128 H 0 0 0 0 0 0 -7.5259 3.6187 1.7724 H 0 0 0 0 0 0 -5.8574 3.6778 3.9718 H 0 0 0 0 0 0 -2.5186 2.9991 3.1118 H 0 0 0 0 0 0 -3.5966 2.7610 4.4940 H 0 0 0 0 0 0 -3.1085 1.3693 3.5176 H 0 0 0 0 0 0 -0.5892 2.7717 -2.1076 H 0 0 0 0 0 0 0.6224 4.4051 -3.5254 H 0 0 0 0 0 0 -0.6274 6.2207 -4.6848 H 0 0 0 0 0 0 -4.3140 4.7494 -3.0195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 48 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 49 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 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 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 54 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 24 58 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 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 67 1 0 0 0 M END > ZINC01494163 > 13_S_12_18_15_14 > 1.62232 > 9.32721e-05 > 1 > 12_S_9_13_49 > 13_S_12_18_15_14 $$$$ ZINC01494528 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 1.8658 1.1844 -0.3936 C 0 0 0 0 0 0 1.5746 0.4448 0.9240 C 0 0 1 0 0 0 1.4629 -0.6115 0.6730 H 0 0 0 0 0 0 2.7084 0.5586 1.9720 C 0 0 0 0 0 0 4.0348 -0.1024 1.5508 C 0 0 0 0 0 0 3.9556 -1.1928 0.9809 O 0 0 0 0 0 0 5.2331 0.4758 1.8548 N 0 0 0 0 0 0 5.4083 1.9109 2.1552 C 0 0 0 0 0 0 4.8033 2.8193 1.1185 C 0 0 0 0 0 0 3.9153 3.7630 1.4109 N 0 0 0 0 0 0 3.6520 4.4049 0.2065 C 0 0 0 0 0 0 4.3979 3.8180 -0.7857 C 0 0 0 0 0 0 5.1428 2.8098 -0.1870 N 0 0 0 0 0 0 6.0873 1.9455 -0.8664 C 0 0 0 0 0 0 6.4292 -0.3101 1.9182 C 0 0 0 0 0 0 7.2204 -0.2703 3.0874 C 0 0 0 0 0 0 8.3927 -1.0417 3.1815 C 0 0 0 0 0 0 8.7984 -1.8599 2.1084 C 0 0 0 0 0 0 8.0352 -1.8846 0.9150 C 0 0 0 0 0 0 6.8560 -1.1125 0.8342 C 0 0 0 0 0 0 8.4202 -2.7656 -0.2724 C 0 0 2 0 0 0 7.6402 -3.5251 -0.3457 H 0 0 0 0 0 0 9.7723 -3.4890 -0.1140 C 0 0 0 0 0 0 10.0440 -3.9242 1.3274 C 0 0 0 0 0 0 10.0469 -2.7117 2.2633 C 0 0 0 0 0 0 8.4538 -1.9918 -1.5103 N 0 0 1 0 0 0 7.7593 -2.6116 -2.9477 S 0 0 0 0 0 0 8.1941 -1.7261 -4.0362 O 0 0 0 0 0 0 8.0297 -4.0558 -2.9819 O 0 0 0 0 0 0 6.0135 -2.3462 -2.6755 C 0 0 0 0 0 0 5.2380 -3.3304 -2.0319 C 0 0 0 0 0 0 3.8685 -3.0908 -1.7988 C 0 0 0 0 0 0 3.2867 -1.8756 -2.2155 C 0 0 0 0 0 0 4.0693 -0.9019 -2.8667 C 0 0 0 0 0 0 5.4356 -1.1354 -3.0989 C 0 0 0 0 0 0 3.5112 0.2656 -3.2620 F 0 0 0 0 0 0 0.2493 0.9081 1.5138 C 0 0 0 0 0 0 -0.8219 -0.0005 1.6533 C 0 0 0 0 0 0 -2.0475 0.4254 2.2017 C 0 0 0 0 0 0 -2.2093 1.7619 2.6141 C 0 0 0 0 0 0 -1.1445 2.6729 2.4778 C 0 0 0 0 0 0 0.0809 2.2477 1.9295 C 0 0 0 0 0 0 2.8014 0.8568 -0.8437 H 0 0 0 0 0 0 1.0742 1.0060 -1.1217 H 0 0 0 0 0 0 1.9323 2.2604 -0.2436 H 0 0 0 0 0 0 2.8223 1.5883 2.2920 H 0 0 0 0 0 0 2.3917 0.0268 2.8694 H 0 0 0 0 0 0 4.9681 2.1311 3.1284 H 0 0 0 0 0 0 6.4640 2.1726 2.2335 H 0 0 0 0 0 0 2.9501 5.2247 0.1471 H 0 0 0 0 0 0 4.4567 4.0390 -1.8417 H 0 0 0 0 0 0 5.6287 0.9725 -1.0374 H 0 0 0 0 0 0 6.3665 2.3768 -1.8280 H 0 0 0 0 0 0 6.9878 1.8232 -0.2640 H 0 0 0 0 0 0 6.9226 0.3332 3.9329 H 0 0 0 0 0 0 8.9744 -1.0141 4.0918 H 0 0 0 0 0 0 6.2581 -1.1580 -0.0634 H 0 0 0 0 0 0 10.5801 -2.8192 -0.4133 H 0 0 0 0 0 0 9.8225 -4.3410 -0.7936 H 0 0 0 0 0 0 10.9964 -4.4510 1.3925 H 0 0 0 0 0 0 9.2738 -4.6297 1.6421 H 0 0 0 0 0 0 10.9150 -2.0839 2.0578 H 0 0 0 0 0 0 10.1392 -3.0461 3.2975 H 0 0 0 0 0 0 8.3024 -0.9937 -1.3928 H 0 0 0 0 0 0 5.6976 -4.2563 -1.7162 H 0 0 0 0 0 0 3.2666 -3.8310 -1.2915 H 0 0 0 0 0 0 2.2401 -1.6834 -2.0281 H 0 0 0 0 0 0 6.0383 -0.3915 -3.5983 H 0 0 0 0 0 0 -0.7105 -1.0288 1.3411 H 0 0 0 0 0 0 -2.8641 -0.2741 2.3057 H 0 0 0 0 0 0 -3.1495 2.0884 3.0343 H 0 0 0 0 0 0 -1.2662 3.6989 2.7932 H 0 0 0 0 0 0 0.8921 2.9556 1.8292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 8 49 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 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 14 54 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 56 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 57 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 58 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 62 1 0 0 0 25 63 1 0 0 0 26 27 1 0 0 0 26 64 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 65 1 0 0 0 32 33 1 0 0 0 32 66 1 0 0 0 33 34 2 0 0 0 33 67 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 68 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 69 1 0 0 0 39 40 1 0 0 0 39 70 1 0 0 0 40 41 2 0 0 0 40 71 1 0 0 0 41 42 1 0 0 0 41 72 1 0 0 0 42 73 1 0 0 0 M END > ZINC01494528 > 2_S_37_4_1_3 > 21_S_26_19_23_22 > -22.9305 > 9.72922e-05 > 1 > 2_S_37_4_1_3 > 21_S_26_19_23_22 > 26_S_27_21_64 $$$$ ZINC01494531 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 1.9735 1.0984 -0.4323 C 0 0 0 0 0 0 1.6108 0.3984 0.8895 C 0 0 1 0 0 0 1.5034 -0.6639 0.6626 H 0 0 0 0 0 0 2.6916 0.5324 1.9897 C 0 0 0 0 0 0 4.0275 -0.1552 1.6502 C 0 0 0 0 0 0 3.9563 -1.2881 1.1702 O 0 0 0 0 0 0 5.2220 0.4437 1.9286 N 0 0 0 0 0 0 5.3851 1.8839 2.2101 C 0 0 0 0 0 0 4.8156 2.7741 1.1380 C 0 0 0 0 0 0 3.9111 3.7159 1.3832 N 0 0 0 0 0 0 3.7000 4.3501 0.1648 C 0 0 0 0 0 0 4.4916 3.7600 -0.7893 C 0 0 0 0 0 0 5.2115 2.7571 -0.1519 N 0 0 0 0 0 0 6.1891 1.8939 -0.7845 C 0 0 0 0 0 0 6.4287 -0.3259 1.9804 C 0 0 0 0 0 0 7.2345 -0.2769 3.1392 C 0 0 0 0 0 0 8.4247 -1.0232 3.2108 C 0 0 0 0 0 0 8.8353 -1.8210 2.1239 C 0 0 0 0 0 0 8.0553 -1.8544 0.9417 C 0 0 0 0 0 0 6.8541 -1.1149 0.8866 C 0 0 0 0 0 0 8.4504 -2.7046 -0.2645 C 0 0 2 0 0 0 7.6930 -3.4858 -0.3409 H 0 0 0 0 0 0 9.8254 -3.3893 -0.1346 C 0 0 0 0 0 0 10.1282 -3.8381 1.2965 C 0 0 0 0 0 0 10.1083 -2.6405 2.2514 C 0 0 0 0 0 0 8.4453 -1.9071 -1.4880 N 0 0 1 0 0 0 7.7536 -2.5200 -2.9305 S 0 0 0 0 0 0 8.1551 -1.6018 -4.0053 O 0 0 0 0 0 0 8.0686 -3.9543 -2.9940 O 0 0 0 0 0 0 5.9982 -2.3120 -2.6377 C 0 0 0 0 0 0 5.2797 -3.3001 -1.9371 C 0 0 0 0 0 0 3.9067 -3.1118 -1.6810 C 0 0 0 0 0 0 3.2582 -1.9457 -2.1357 C 0 0 0 0 0 0 3.9780 -0.9661 -2.8493 C 0 0 0 0 0 0 5.3528 -1.1475 -3.0992 C 0 0 0 0 0 0 0.2611 0.8875 1.3971 C 0 0 0 0 0 0 -0.8254 -0.0077 1.4998 C 0 0 0 0 0 0 -2.0740 0.4423 1.9715 C 0 0 0 0 0 0 -2.2439 1.7896 2.3436 C 0 0 0 0 0 0 -1.1638 2.6873 2.2438 C 0 0 0 0 0 0 0.0847 2.2381 1.7722 C 0 0 0 0 0 0 2.9309 0.7564 -0.8217 H 0 0 0 0 0 0 1.2194 0.8996 -1.1940 H 0 0 0 0 0 0 2.0342 2.1781 -0.3095 H 0 0 0 0 0 0 2.8008 1.5685 2.2894 H 0 0 0 0 0 0 2.3253 0.0275 2.8839 H 0 0 0 0 0 0 4.9120 2.1199 3.1640 H 0 0 0 0 0 0 6.4364 2.1504 2.3218 H 0 0 0 0 0 0 3.0003 5.1685 0.0700 H 0 0 0 0 0 0 4.6003 3.9790 -1.8416 H 0 0 0 0 0 0 5.7346 0.9269 -0.9969 H 0 0 0 0 0 0 6.5301 2.3361 -1.7209 H 0 0 0 0 0 0 7.0513 1.7569 -0.1315 H 0 0 0 0 0 0 6.9358 0.3158 3.9919 H 0 0 0 0 0 0 9.0188 -0.9893 4.1128 H 0 0 0 0 0 0 6.2410 -1.1704 -0.0006 H 0 0 0 0 0 0 9.8918 -4.2288 -0.8282 H 0 0 0 0 0 0 10.6089 -2.6911 -0.4335 H 0 0 0 0 0 0 9.3827 -4.5703 1.6096 H 0 0 0 0 0 0 11.0960 -4.3382 1.3415 H 0 0 0 0 0 0 10.2214 -2.9881 3.2792 H 0 0 0 0 0 0 10.9564 -1.9859 2.0463 H 0 0 0 0 0 0 8.2505 -0.9198 -1.3477 H 0 0 0 0 0 0 5.7850 -4.1915 -1.5953 H 0 0 0 0 0 0 3.3523 -3.8570 -1.1284 H 0 0 0 0 0 0 2.2064 -1.8022 -1.9313 H 0 0 0 0 0 0 3.4757 -0.0760 -3.2004 H 0 0 0 0 0 0 5.9147 -0.4028 -3.6443 H 0 0 0 0 0 0 -0.7078 -1.0442 1.2185 H 0 0 0 0 0 0 -2.9021 -0.2473 2.0481 H 0 0 0 0 0 0 -3.2016 2.1343 2.7054 H 0 0 0 0 0 0 -1.2915 3.7214 2.5292 H 0 0 0 0 0 0 0.9077 2.9358 1.7001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 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 56 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 57 1 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 24 60 1 0 0 0 25 61 1 0 0 0 25 62 1 0 0 0 26 27 1 0 0 0 26 63 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 34 2 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 35 68 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 69 1 0 0 0 38 39 1 0 0 0 38 70 1 0 0 0 39 40 2 0 0 0 39 71 1 0 0 0 40 41 1 0 0 0 40 72 1 0 0 0 41 73 1 0 0 0 M END > ZINC01494531 > 2_S_36_4_1_3 > 21_S_26_19_23_22 > -6.2191 > 9.19009e-05 > 1 > 2_S_36_4_1_3 > 21_S_26_19_23_22 > 26_S_27_21_63 $$$$ ZINC01505388 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 4.5667 -6.9563 -4.8627 C 0 0 0 0 0 0 3.3666 -7.5780 -4.4172 O 0 0 0 0 0 0 2.7823 -7.0984 -3.2651 C 0 0 0 0 0 0 1.6058 -7.6931 -2.7998 C 0 0 0 0 0 0 1.0573 -7.1692 -1.6223 C 0 0 0 0 0 0 1.6364 -6.1380 -0.9938 N 0 0 0 0 0 0 2.7488 -5.6460 -1.5157 C 0 0 0 0 0 0 3.3556 -6.0682 -2.6203 N 0 0 0 0 0 0 3.2719 -4.6071 -0.8268 O 0 0 0 0 0 0 4.4727 -4.0140 -1.3081 C 0 0 0 0 0 0 -0.0797 -7.6932 -1.1337 N 0 0 0 0 0 0 -0.9014 -7.4270 0.3616 S 0 0 0 0 0 0 -0.0830 -8.0745 1.3984 O 0 0 0 0 0 0 -2.2789 -7.8733 0.1037 O 0 0 0 0 0 0 -0.8991 -5.6482 0.5875 C 0 0 0 0 0 0 -1.7619 -4.8514 -0.1866 C 0 0 0 0 0 0 -1.7505 -3.4509 -0.0302 C 0 0 0 0 0 0 -0.8786 -2.8434 0.9090 C 0 0 0 0 0 0 -0.0172 -3.6576 1.6781 C 0 0 0 0 0 0 -0.0294 -5.0577 1.5230 C 0 0 0 0 0 0 -0.7880 -1.4393 1.1091 N 0 0 0 0 0 0 -1.6149 -0.4588 0.7088 C 0 0 0 0 0 0 -2.7013 -0.6289 0.1597 O 0 0 0 0 0 0 -1.1614 0.9221 1.0817 C 0 0 0 0 0 0 0.2055 1.2847 1.0228 C 0 0 0 0 0 0 0.6087 2.5909 1.3639 C 0 0 0 0 0 0 -0.3500 3.5449 1.7545 C 0 0 0 0 0 0 -1.7166 3.1993 1.7939 C 0 0 0 0 0 0 -2.1161 1.8913 1.4590 C 0 0 0 0 0 0 -2.6625 4.1177 2.1672 O 0 0 0 0 0 0 -2.8223 5.2183 1.3655 C 0 0 0 0 0 0 -2.6615 6.5038 1.9196 C 0 0 0 0 0 0 -2.8277 7.6487 1.1155 C 0 0 0 0 0 0 -3.1606 7.5107 -0.2464 C 0 0 0 0 0 0 -3.3300 6.2276 -0.8024 C 0 0 0 0 0 0 -3.1639 5.0834 0.0024 C 0 0 0 0 0 0 4.9097 -7.4415 -5.7761 H 0 0 0 0 0 0 4.4077 -5.9004 -5.0861 H 0 0 0 0 0 0 5.3603 -7.0467 -4.1195 H 0 0 0 0 0 0 1.1651 -8.5185 -3.3371 H 0 0 0 0 0 0 5.2909 -4.7354 -1.3314 H 0 0 0 0 0 0 4.3375 -3.5968 -2.3071 H 0 0 0 0 0 0 4.7656 -3.2006 -0.6450 H 0 0 0 0 0 0 -0.4694 -8.4586 -1.6522 H 0 0 0 0 0 0 -2.4237 -5.3203 -0.8997 H 0 0 0 0 0 0 -2.4145 -2.8668 -0.6496 H 0 0 0 0 0 0 0.6641 -3.2204 2.3932 H 0 0 0 0 0 0 0.6361 -5.6836 2.0995 H 0 0 0 0 0 0 -0.0068 -1.1183 1.6567 H 0 0 0 0 0 0 0.9528 0.5729 0.7023 H 0 0 0 0 0 0 1.6525 2.8663 1.3189 H 0 0 0 0 0 0 -0.0419 4.5474 2.0135 H 0 0 0 0 0 0 -3.1652 1.6315 1.4902 H 0 0 0 0 0 0 -2.4097 6.6083 2.9646 H 0 0 0 0 0 0 -2.7020 8.6321 1.5446 H 0 0 0 0 0 0 -3.2896 8.3884 -0.8633 H 0 0 0 0 0 0 -3.5895 6.1192 -1.8455 H 0 0 0 0 0 0 -3.2976 4.1001 -0.4251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 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 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 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 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 21 22 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC01505388 > -121.287 > 8.44608e-05 > 1 $$$$ ZINC01508616 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 6.1702 5.6058 1.2334 C 0 0 0 0 0 0 6.3897 4.2520 0.8659 O 0 0 0 0 0 0 5.3163 3.5114 0.4159 C 0 0 0 0 0 0 4.0361 4.0592 0.1489 C 0 0 0 0 0 0 2.9831 3.2436 -0.3165 C 0 0 0 0 0 0 3.2205 1.8722 -0.5532 C 0 0 0 0 0 0 4.4877 1.3199 -0.2967 C 0 0 0 0 0 0 5.5255 2.1278 0.2079 C 0 0 0 0 0 0 6.7567 1.5686 0.4378 O 0 0 0 0 0 0 7.1384 1.2897 1.7067 C 0 0 0 0 0 0 6.4139 1.4360 2.6944 O 0 0 0 0 0 0 8.5283 0.7558 1.7906 C 0 0 0 0 0 0 9.3519 0.6313 0.6472 C 0 0 0 0 0 0 10.6674 0.1196 0.7544 C 0 0 0 0 0 0 11.1504 -0.2711 2.0226 C 0 0 0 0 0 0 10.3476 -0.1487 3.1788 C 0 0 0 0 0 0 9.0354 0.3655 3.0494 C 0 0 0 0 0 0 10.8996 -0.5470 4.3794 O 0 0 0 0 0 0 10.1406 -0.3686 5.5657 C 0 0 0 0 0 0 12.4283 -0.7557 2.1290 O 0 0 0 0 0 0 12.4895 -2.1713 2.1207 C 0 0 0 0 0 0 11.5209 -0.0349 -0.3189 O 0 0 0 0 0 0 11.1041 0.4372 -1.5908 C 0 0 0 0 0 0 1.6634 3.8500 -0.5748 C 0 0 0 0 0 0 0.5316 3.4080 -0.1432 N 0 0 0 0 0 0 0.5054 2.3498 0.7078 N 0 0 0 0 0 0 -0.5971 1.8394 1.2763 C 0 0 0 0 0 0 -1.7280 2.2946 1.1016 O 0 0 0 0 0 0 -0.4235 0.6578 2.2484 C 0 0 1 0 0 0 -1.0506 -0.1559 1.8811 H 0 0 0 0 0 0 1.0218 0.1617 2.3279 C 0 0 0 0 0 0 1.9476 0.7773 3.2004 C 0 0 0 0 0 0 3.2848 0.3386 3.2427 C 0 0 0 0 0 0 3.7034 -0.7262 2.4229 C 0 0 0 0 0 0 2.7850 -1.3507 1.5575 C 0 0 0 0 0 0 1.4488 -0.9071 1.5088 C 0 0 0 0 0 0 -0.9408 1.0514 3.5007 O 0 0 0 0 0 0 7.0942 6.0230 1.6339 H 0 0 0 0 0 0 5.8822 6.2108 0.3729 H 0 0 0 0 0 0 5.4077 5.6910 2.0090 H 0 0 0 0 0 0 3.8386 5.1090 0.3038 H 0 0 0 0 0 0 2.4338 1.2382 -0.9381 H 0 0 0 0 0 0 4.6611 0.2687 -0.4744 H 0 0 0 0 0 0 8.9661 0.9329 -0.3137 H 0 0 0 0 0 0 8.3963 0.4691 3.9134 H 0 0 0 0 0 0 9.2262 -0.9629 5.5471 H 0 0 0 0 0 0 10.7297 -0.6985 6.4213 H 0 0 0 0 0 0 9.8886 0.6808 5.7247 H 0 0 0 0 0 0 11.9553 -2.5999 2.9696 H 0 0 0 0 0 0 12.0671 -2.5774 1.2005 H 0 0 0 0 0 0 13.5292 -2.4916 2.1828 H 0 0 0 0 0 0 10.2318 -0.1088 -1.9520 H 0 0 0 0 0 0 10.8810 1.5048 -1.5673 H 0 0 0 0 0 0 11.9083 0.2851 -2.3105 H 0 0 0 0 0 0 1.6513 4.7616 -1.1737 H 0 0 0 0 0 0 1.3990 1.9527 0.9693 H 0 0 0 0 0 0 1.6296 1.5891 3.8403 H 0 0 0 0 0 0 3.9912 0.8163 3.9074 H 0 0 0 0 0 0 4.7296 -1.0621 2.4643 H 0 0 0 0 0 0 3.1055 -2.1731 0.9342 H 0 0 0 0 0 0 0.7518 -1.3939 0.8415 H 0 0 0 0 0 0 -1.7555 1.4977 3.3031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 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 44 1 0 0 0 14 15 1 0 0 0 14 22 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 45 1 0 0 0 18 19 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 56 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 29 37 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC01508616 > 29_R_37_27_31_30 > 46.9499 > 8.81778e-05 > 1 > 29_R_37_27_31_30 $$$$ ZINC01508621 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -1.7919 1.1881 -1.0234 C 0 0 0 0 0 0 -0.6488 1.9473 -0.6598 O 0 0 0 0 0 0 0.5312 1.2796 -0.4025 C 0 0 0 0 0 0 0.7082 -0.1139 -0.5950 C 0 0 0 0 0 0 1.9511 -0.7309 -0.3328 C 0 0 0 0 0 0 3.0318 0.0581 0.1207 C 0 0 0 0 0 0 2.8666 1.4411 0.3165 C 0 0 0 0 0 0 1.6188 2.0484 0.0740 C 0 0 0 0 0 0 1.4860 3.4024 0.2498 O 0 0 0 0 0 0 0.8582 3.8743 1.3528 C 0 0 0 0 0 0 0.4624 3.1627 2.2796 O 0 0 0 0 0 0 0.7061 5.3583 1.3436 C 0 0 0 0 0 0 1.1423 6.1480 0.2539 C 0 0 0 0 0 0 0.9848 7.5548 0.2697 C 0 0 0 0 0 0 0.3864 8.1654 1.3937 C 0 0 0 0 0 0 -0.0614 7.3957 2.4906 C 0 0 0 0 0 0 0.1058 5.9908 2.4544 C 0 0 0 0 0 0 -0.6390 8.0722 3.5458 O 0 0 0 0 0 0 -1.1493 7.3180 4.6347 C 0 0 0 0 0 0 0.2217 9.5262 1.4064 O 0 0 0 0 0 0 1.2718 10.2062 2.0713 C 0 0 0 0 0 0 1.3922 8.3848 -0.7549 O 0 0 0 0 0 0 1.9313 7.7984 -1.9296 C 0 0 0 0 0 0 2.0925 -2.1804 -0.5444 C 0 0 0 0 0 0 3.2035 -2.7946 -0.3452 N 0 0 0 0 0 0 3.2204 -4.1305 -0.5689 N 0 0 0 0 0 0 4.3087 -4.9090 -0.4621 C 0 0 0 0 0 0 5.4304 -4.4783 -0.1874 O 0 0 0 0 0 0 4.1524 -6.4164 -0.7369 C 0 0 1 0 0 0 4.3244 -6.9339 0.2079 H 0 0 0 0 0 0 2.7586 -6.7849 -1.2483 C 0 0 0 0 0 0 2.4668 -6.7570 -2.6307 C 0 0 0 0 0 0 1.1727 -7.0678 -3.0910 C 0 0 0 0 0 0 0.1620 -7.4111 -2.1730 C 0 0 0 0 0 0 0.4471 -7.4480 -0.7946 C 0 0 0 0 0 0 1.7413 -7.1377 -0.3337 C 0 0 0 0 0 0 5.1852 -6.8016 -1.6180 O 0 0 0 0 0 0 -2.0453 0.4552 -0.2561 H 0 0 0 0 0 0 -2.6457 1.8566 -1.1340 H 0 0 0 0 0 0 -1.6462 0.6802 -1.9775 H 0 0 0 0 0 0 -0.1040 -0.7276 -0.9522 H 0 0 0 0 0 0 3.9947 -0.3917 0.3211 H 0 0 0 0 0 0 3.6988 2.0366 0.6620 H 0 0 0 0 0 0 1.5980 5.6647 -0.5957 H 0 0 0 0 0 0 -0.2238 5.3745 3.2773 H 0 0 0 0 0 0 -1.9280 6.6259 4.3111 H 0 0 0 0 0 0 -0.3582 6.7635 5.1411 H 0 0 0 0 0 0 -1.5939 7.9958 5.3633 H 0 0 0 0 0 0 1.3342 9.9154 3.1207 H 0 0 0 0 0 0 2.2330 10.0068 1.5953 H 0 0 0 0 0 0 1.0937 11.2806 2.0311 H 0 0 0 0 0 0 2.8563 7.2605 -1.7180 H 0 0 0 0 0 0 1.2174 7.1224 -2.4023 H 0 0 0 0 0 0 2.1649 8.5843 -2.6476 H 0 0 0 0 0 0 1.2141 -2.7331 -0.8829 H 0 0 0 0 0 0 2.3534 -4.5626 -0.8590 H 0 0 0 0 0 0 3.2414 -6.5002 -3.3405 H 0 0 0 0 0 0 0.9588 -7.0495 -4.1502 H 0 0 0 0 0 0 -0.8290 -7.6560 -2.5275 H 0 0 0 0 0 0 -0.3268 -7.7214 -0.0914 H 0 0 0 0 0 0 1.9496 -7.1727 0.7265 H 0 0 0 0 0 0 5.9479 -6.3165 -1.3236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 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 44 1 0 0 0 14 15 1 0 0 0 14 22 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 45 1 0 0 0 18 19 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 56 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 29 37 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC01508621 > 29_R_37_27_31_30 > 44.911 > 6.02224e-05 > 1 > 29_R_37_27_31_30 $$$$ ZINC01508629 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -1.9570 0.9344 1.5634 C 0 0 0 0 0 0 -0.8831 1.7484 1.1170 O 0 0 0 0 0 0 0.3372 1.1525 0.8723 C 0 0 0 0 0 0 0.5503 -0.2490 0.8971 C 0 0 0 0 0 0 1.8213 -0.7953 0.6138 C 0 0 0 0 0 0 2.8904 0.0719 0.2961 C 0 0 0 0 0 0 2.6903 1.4639 0.2698 C 0 0 0 0 0 0 1.4255 2.0052 0.5728 C 0 0 0 0 0 0 1.2471 3.3643 0.5185 O 0 0 0 0 0 0 1.1879 4.0770 1.6685 C 0 0 0 0 0 0 1.3733 3.5959 2.7893 O 0 0 0 0 0 0 0.8892 5.5208 1.4417 C 0 0 0 0 0 0 0.6519 6.0411 0.1477 C 0 0 0 0 0 0 0.3691 7.4155 -0.0400 C 0 0 0 0 0 0 0.3291 8.2675 1.0855 C 0 0 0 0 0 0 0.5575 7.7683 2.3874 C 0 0 0 0 0 0 0.8387 6.3911 2.5526 C 0 0 0 0 0 0 0.4944 8.6686 3.4315 O 0 0 0 0 0 0 0.6643 8.1830 4.7546 C 0 0 0 0 0 0 0.0436 9.5963 0.9072 O 0 0 0 0 0 0 1.2026 10.4067 0.8207 C 0 0 0 0 0 0 0.1342 7.9899 -1.2727 O 0 0 0 0 0 0 0.0958 7.1503 -2.4163 C 0 0 0 0 0 0 2.0001 -2.2556 0.6505 C 0 0 0 0 0 0 3.1243 -2.8133 0.3739 N 0 0 0 0 0 0 3.1774 -4.1651 0.4417 N 0 0 0 0 0 0 4.2815 -4.8978 0.2269 C 0 0 0 0 0 0 5.3854 -4.4096 -0.0224 O 0 0 0 0 0 0 4.1684 -6.4299 0.3360 C 0 0 2 0 0 0 4.3364 -6.8356 -0.6627 H 0 0 0 0 0 0 2.7940 -6.8902 0.8248 C 0 0 0 0 0 0 2.5256 -7.0187 2.2061 C 0 0 0 0 0 0 1.2484 -7.4132 2.6491 C 0 0 0 0 0 0 0.2314 -7.6847 1.7141 C 0 0 0 0 0 0 0.4933 -7.5658 0.3358 C 0 0 0 0 0 0 1.7707 -7.1715 -0.1078 C 0 0 0 0 0 0 5.2264 -6.8817 1.1533 O 0 0 0 0 0 0 -2.2555 0.2147 0.8002 H 0 0 0 0 0 0 -1.7021 0.4051 2.4826 H 0 0 0 0 0 0 -2.8203 1.5650 1.7759 H 0 0 0 0 0 0 -0.2589 -0.9245 1.1271 H 0 0 0 0 0 0 3.8713 -0.3243 0.0711 H 0 0 0 0 0 0 3.5133 2.1190 0.0247 H 0 0 0 0 0 0 0.6875 5.3758 -0.7004 H 0 0 0 0 0 0 1.0198 5.9788 3.5338 H 0 0 0 0 0 0 -0.0920 7.4385 5.0069 H 0 0 0 0 0 0 1.6573 7.7550 4.8977 H 0 0 0 0 0 0 0.5585 9.0101 5.4564 H 0 0 0 0 0 0 1.7903 10.3626 1.7385 H 0 0 0 0 0 0 1.8346 10.1011 -0.0144 H 0 0 0 0 0 0 0.9109 11.4442 0.6589 H 0 0 0 0 0 0 -0.1361 7.7521 -3.2950 H 0 0 0 0 0 0 1.0597 6.6707 -2.5911 H 0 0 0 0 0 0 -0.6789 6.3876 -2.3260 H 0 0 0 0 0 0 1.1381 -2.8669 0.9241 H 0 0 0 0 0 0 2.3281 -4.6498 0.6993 H 0 0 0 0 0 0 3.3053 -6.8176 2.9283 H 0 0 0 0 0 0 1.0525 -7.5144 3.7071 H 0 0 0 0 0 0 -0.7466 -7.9939 2.0547 H 0 0 0 0 0 0 -0.2852 -7.7841 -0.3814 H 0 0 0 0 0 0 1.9614 -7.0870 -1.1684 H 0 0 0 0 0 0 5.9714 -6.3466 0.9030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 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 44 1 0 0 0 14 15 1 0 0 0 14 22 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 45 1 0 0 0 18 19 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 56 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 29 37 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC01508629 > 29_S_37_27_31_30 > 44.9717 > 4.53861e-05 > 1 > 29_S_37_27_31_30 $$$$ ZINC01534430 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 8.4653 5.8986 5.0537 C 0 0 0 0 0 0 7.7813 5.6516 3.7044 C 0 0 0 0 0 0 7.1913 6.9333 3.0995 C 0 0 0 0 0 0 6.5000 6.6705 1.7461 C 0 0 0 0 0 0 5.9546 7.9060 1.0296 C 0 0 0 0 0 0 5.5863 7.9276 -0.2780 C 0 0 0 0 0 0 5.0781 9.1985 -0.8474 C 0 0 0 0 0 0 4.7192 9.2870 -2.0208 O 0 0 0 0 0 0 5.0144 10.3226 -0.0085 N 0 0 0 0 0 0 5.3806 10.2029 1.2278 C 0 0 0 0 0 0 5.8533 9.0431 1.8115 N 0 0 0 0 0 0 6.1170 8.9684 2.7813 H 0 0 0 0 0 0 5.3342 11.3943 2.1647 C 0 0 0 0 0 0 6.7319 11.8831 2.5809 C 0 0 0 0 0 0 6.6606 13.0462 3.5515 C 0 0 0 0 0 0 6.5132 14.3620 3.0657 C 0 0 0 0 0 0 6.4410 15.4439 3.9645 C 0 0 0 0 0 0 6.5150 15.2137 5.3520 C 0 0 0 0 0 0 6.6600 13.9007 5.8402 C 0 0 0 0 0 0 6.7321 12.8181 4.9419 C 0 0 0 0 0 0 5.6842 6.7019 -1.1875 C 0 0 0 0 0 0 4.6692 5.6195 -0.8660 C 0 0 0 0 0 0 3.2935 5.8577 -1.0529 C 0 0 0 0 0 0 2.3551 4.8497 -0.7568 C 0 0 0 0 0 0 2.7636 3.5894 -0.2616 C 0 0 0 0 0 0 4.1472 3.3674 -0.0796 C 0 0 0 0 0 0 5.0923 4.3629 -0.3890 C 0 0 0 0 0 0 1.7585 2.5559 0.0817 C 0 0 0 0 0 0 0.6283 2.9552 0.8365 C 0 0 0 0 0 0 -0.3643 2.0359 1.2222 C 0 0 0 0 0 0 -0.2394 0.6859 0.8586 C 0 0 0 0 0 0 0.8770 0.2723 0.1106 C 0 0 0 0 0 0 1.8789 1.1838 -0.2898 C 0 0 0 0 0 0 3.0010 0.6419 -1.0810 C 0 0 0 0 0 0 4.6696 -0.5005 -1.6081 N 0 0 0 0 0 0 4.2704 0.2044 -2.6810 N 0 0 0 0 0 0 3.1887 0.9373 -2.3728 N 0 0 0 0 0 0 7.7626 6.2946 5.7873 H 0 0 0 0 0 0 8.8733 4.9702 5.4549 H 0 0 0 0 0 0 9.2885 6.6070 4.9567 H 0 0 0 0 0 0 6.9919 4.9085 3.8309 H 0 0 0 0 0 0 8.5011 5.2142 3.0107 H 0 0 0 0 0 0 7.9893 7.6658 2.9678 H 0 0 0 0 0 0 6.4763 7.3542 3.8073 H 0 0 0 0 0 0 5.6770 5.9671 1.8836 H 0 0 0 0 0 0 7.2168 6.1785 1.0883 H 0 0 0 0 0 0 4.7906 12.2083 1.6821 H 0 0 0 0 0 0 4.7518 11.1268 3.0471 H 0 0 0 0 0 0 7.3051 11.0760 3.0385 H 0 0 0 0 0 0 7.2948 12.1904 1.6979 H 0 0 0 0 0 0 6.4516 14.5441 2.0021 H 0 0 0 0 0 0 6.3271 16.4502 3.5884 H 0 0 0 0 0 0 6.4586 16.0437 6.0411 H 0 0 0 0 0 0 6.7147 13.7233 6.9044 H 0 0 0 0 0 0 6.8405 11.8141 5.3255 H 0 0 0 0 0 0 6.6919 6.2925 -1.1227 H 0 0 0 0 0 0 5.5643 6.9716 -2.2370 H 0 0 0 0 0 0 2.9535 6.8090 -1.4346 H 0 0 0 0 0 0 1.3062 5.0425 -0.9230 H 0 0 0 0 0 0 4.4947 2.4081 0.2789 H 0 0 0 0 0 0 6.1414 4.1435 -0.2586 H 0 0 0 0 0 0 0.5284 3.9874 1.1360 H 0 0 0 0 0 0 -1.2147 2.3663 1.7995 H 0 0 0 0 0 0 -0.9901 -0.0336 1.1488 H 0 0 0 0 0 0 0.9888 -0.7631 -0.1772 H 0 0 0 0 0 0 3.8600 -0.2495 -0.5683 N 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 11 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 7 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 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 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 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 61 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 34 37 2 0 0 0 34 66 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 M CHG 1 66 -1 M END > ZINC01534430 > 25.4902 > 9.49001e-05 > 1 $$$$ ZINC01534846 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 3.7231 6.7146 -2.7482 C 0 0 0 0 0 0 2.3376 6.5037 -2.1278 C 0 0 0 0 0 0 2.1624 5.0914 -1.5487 C 0 0 0 0 0 0 0.7661 4.8791 -0.9274 C 0 0 0 0 0 0 0.5142 3.4727 -0.3567 C 0 0 0 0 0 0 1.4908 2.6137 -0.3264 N 0 0 0 0 0 0 1.2418 1.3308 0.1697 C 0 0 0 0 0 0 2.2907 0.3901 0.2004 C 0 0 0 0 0 0 2.0651 -0.9116 0.6881 C 0 0 0 0 0 0 0.7864 -1.2830 1.1507 C 0 0 0 0 0 0 -0.2661 -0.3454 1.1204 C 0 0 0 0 0 0 -0.0396 0.9597 0.6316 C 0 0 0 0 0 0 -1.1392 1.9825 0.5908 C 0 0 0 0 0 0 -2.2661 1.6814 0.9951 O 0 0 0 0 0 0 -0.8062 3.2131 0.1143 N 0 0 0 0 0 0 -1.8372 4.2775 0.0803 C 0 0 0 0 0 0 -2.5209 4.4634 -1.2707 C 0 0 0 0 0 0 -3.0041 3.3566 -2.0015 C 0 0 0 0 0 0 -3.6146 3.5517 -3.2536 C 0 0 0 0 0 0 -3.7495 4.8536 -3.7734 C 0 0 0 0 0 0 -3.2822 5.9913 -3.0531 C 0 0 0 0 0 0 -2.6752 5.7659 -1.7960 C 0 0 0 0 0 0 -3.5608 7.1576 -3.8353 C 0 0 0 0 0 0 -4.1724 6.7204 -4.9801 C 0 0 0 0 0 0 -4.2917 5.3362 -4.9556 N 0 0 0 0 0 0 -4.8989 4.5528 -6.0176 C 0 0 0 0 0 0 -6.4180 4.5318 -5.8923 C 0 0 0 0 0 0 -7.0106 3.5511 -5.0652 C 0 0 0 0 0 0 -8.4068 3.5006 -4.8985 C 0 0 0 0 0 0 -9.2218 4.4378 -5.5572 C 0 0 0 0 0 0 -8.6343 5.4186 -6.3786 C 0 0 0 0 0 0 -7.2364 5.4819 -6.5643 C 0 0 0 0 0 0 -6.6961 6.5469 -7.4324 C 0 0 0 0 0 0 -6.1870 8.4451 -8.1429 N 0 0 0 0 0 0 -5.7405 7.5239 -9.0132 N 0 0 0 0 0 0 -6.0674 6.2945 -8.5873 N 0 0 0 0 0 0 0.5399 -2.6842 1.6691 C 0 0 0 0 0 0 3.8179 7.7227 -3.1529 H 0 0 0 0 0 0 4.5132 6.5772 -2.0095 H 0 0 0 0 0 0 3.9002 6.0132 -3.5642 H 0 0 0 0 0 0 1.5744 6.6866 -2.8862 H 0 0 0 0 0 0 2.1771 7.2466 -1.3454 H 0 0 0 0 0 0 2.9323 4.9111 -0.7967 H 0 0 0 0 0 0 2.3242 4.3571 -2.3400 H 0 0 0 0 0 0 0.0289 5.0881 -1.7010 H 0 0 0 0 0 0 0.6346 5.6150 -0.1351 H 0 0 0 0 0 0 3.2729 0.6657 -0.1555 H 0 0 0 0 0 0 2.8783 -1.6224 0.7013 H 0 0 0 0 0 0 -1.2512 -0.6227 1.4693 H 0 0 0 0 0 0 -2.6324 4.0741 0.7998 H 0 0 0 0 0 0 -1.4337 5.2240 0.4365 H 0 0 0 0 0 0 -2.9195 2.3534 -1.6085 H 0 0 0 0 0 0 -3.9845 2.7088 -3.8149 H 0 0 0 0 0 0 -2.3226 6.6235 -1.2447 H 0 0 0 0 0 0 -3.3383 8.1805 -3.5735 H 0 0 0 0 0 0 -4.5484 7.2876 -5.8272 H 0 0 0 0 0 0 -4.5681 4.9477 -6.9763 H 0 0 0 0 0 0 -4.5138 3.5346 -5.9777 H 0 0 0 0 0 0 -6.3874 2.8392 -4.5460 H 0 0 0 0 0 0 -8.8495 2.7500 -4.2610 H 0 0 0 0 0 0 -10.2936 4.4138 -5.4323 H 0 0 0 0 0 0 -9.2487 6.1498 -6.8836 H 0 0 0 0 0 0 0.2151 -3.3331 0.8555 H 0 0 0 0 0 0 1.4467 -3.1044 2.1048 H 0 0 0 0 0 0 -0.2337 -2.6833 2.4376 H 0 0 0 0 0 0 -6.8174 7.8438 -7.1228 N 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 15 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 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 49 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 50 1 0 0 0 16 51 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 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 54 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 33 36 2 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC01534846 > 21.5005 > 9.406e-05 > 1 $$$$ ZINC01535934 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -3.8445 -8.3584 -11.4440 C 0 0 0 0 0 0 -3.2320 -8.0403 -10.0754 C 0 0 0 0 0 0 -3.5451 -6.6109 -9.6093 C 0 0 0 0 0 0 -2.9325 -6.2906 -8.2392 C 0 0 0 0 0 0 -3.2502 -4.8619 -7.7825 C 0 0 0 0 0 0 -2.6637 -4.5764 -6.4849 N 0 0 0 0 0 0 -2.7342 -3.4286 -5.7973 C 0 0 0 0 0 0 -3.4577 -2.2936 -6.2433 C 0 0 0 0 0 0 -3.5065 -1.1516 -5.5213 N 0 0 0 0 0 0 -2.8226 -1.1442 -4.3530 C 0 0 0 0 0 0 -2.1025 -2.2808 -3.9098 C 0 0 0 0 0 0 -2.0599 -3.4283 -4.6325 N 0 0 0 0 0 0 -1.3867 -2.2001 -2.5901 C 0 0 0 0 0 0 -0.7534 -3.1749 -2.1697 O 0 0 0 0 0 0 -1.5110 -1.0302 -1.9062 N 0 0 0 0 0 0 -2.2148 0.0742 -2.4744 C 0 0 0 0 0 0 -2.8546 0.0339 -3.6063 N 0 0 0 0 0 0 -2.2016 1.3810 -1.6611 C 0 0 0 0 0 0 -2.9005 2.5787 -2.3372 C 0 0 0 0 0 0 -2.8315 3.8508 -1.4823 C 0 0 0 0 0 0 -0.8902 -0.9154 -0.5655 C 0 0 0 0 0 0 0.4504 -0.1947 -0.5496 C 0 0 0 0 0 0 0.6917 0.7847 0.4343 C 0 0 0 0 0 0 1.8783 1.5375 0.4080 C 0 0 0 0 0 0 2.8474 1.3320 -0.5969 C 0 0 0 0 0 0 2.6228 0.3117 -1.5468 C 0 0 0 0 0 0 1.4374 -0.4484 -1.5260 C 0 0 0 0 0 0 4.0619 2.1694 -0.6612 C 0 0 0 0 0 0 5.3239 1.5317 -0.6946 C 0 0 0 0 0 0 6.5175 2.2759 -0.7348 C 0 0 0 0 0 0 6.4622 3.6797 -0.7407 C 0 0 0 0 0 0 5.2124 4.3252 -0.7129 C 0 0 0 0 0 0 4.0059 3.5926 -0.6812 C 0 0 0 0 0 0 2.7376 4.3504 -0.6739 C 0 0 0 0 0 0 1.2127 5.6393 -0.0570 N 0 0 0 0 0 0 0.8967 5.1423 -1.2651 N 0 0 0 0 0 0 1.8650 4.3159 -1.6893 N 0 0 0 0 0 0 -3.6063 -9.3777 -11.7492 H 0 0 0 0 0 0 -4.9307 -8.2641 -11.4223 H 0 0 0 0 0 0 -3.4646 -7.6849 -12.2129 H 0 0 0 0 0 0 -2.1514 -8.1819 -10.1235 H 0 0 0 0 0 0 -3.6033 -8.7556 -9.3401 H 0 0 0 0 0 0 -4.6261 -6.4714 -9.5633 H 0 0 0 0 0 0 -3.1733 -5.8980 -10.3467 H 0 0 0 0 0 0 -1.8510 -6.4271 -8.2861 H 0 0 0 0 0 0 -3.3059 -7.0018 -7.5008 H 0 0 0 0 0 0 -4.3307 -4.7204 -7.7248 H 0 0 0 0 0 0 -2.8700 -4.1438 -8.5112 H 0 0 0 0 0 0 -2.0945 -5.2881 -6.0512 H 0 0 0 0 0 0 -4.0002 -2.2943 -7.1768 H 0 0 0 0 0 0 -2.6798 1.2171 -0.6966 H 0 0 0 0 0 0 -1.1693 1.6769 -1.4733 H 0 0 0 0 0 0 -2.4299 2.7810 -3.3011 H 0 0 0 0 0 0 -3.9448 2.3407 -2.5432 H 0 0 0 0 0 0 -3.3221 3.7157 -0.5186 H 0 0 0 0 0 0 -1.7955 4.1368 -1.2890 H 0 0 0 0 0 0 -3.3095 4.6899 -1.9878 H 0 0 0 0 0 0 -0.7181 -1.8958 -0.1183 H 0 0 0 0 0 0 -1.5774 -0.4486 0.1386 H 0 0 0 0 0 0 -0.0480 1.0104 1.1879 H 0 0 0 0 0 0 2.0225 2.3258 1.1345 H 0 0 0 0 0 0 3.3520 0.1395 -2.3241 H 0 0 0 0 0 0 1.2874 -1.2027 -2.2833 H 0 0 0 0 0 0 5.3721 0.4533 -0.6772 H 0 0 0 0 0 0 7.4711 1.7701 -0.7555 H 0 0 0 0 0 0 7.3693 4.2644 -0.7675 H 0 0 0 0 0 0 5.1523 5.4039 -0.7203 H 0 0 0 0 0 0 2.3996 5.1562 0.3413 N 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 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 21 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 62 1 0 0 0 27 63 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 64 1 0 0 0 30 31 1 0 0 0 30 65 1 0 0 0 31 32 2 0 0 0 31 66 1 0 0 0 32 33 1 0 0 0 32 67 1 0 0 0 33 34 1 0 0 0 34 37 2 0 0 0 34 68 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 M CHG 1 68 -1 M END > ZINC01535934 > 37.827 > 0.000108708 > 1 $$$$ ZINC01536540 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 6.6022 4.3053 -0.3569 C 0 0 0 0 0 0 5.8274 3.9452 -1.6294 C 0 0 0 0 0 0 4.3071 3.9422 -1.4092 C 0 0 0 0 0 0 3.5260 3.5799 -2.6883 C 0 0 0 0 0 0 2.0056 3.5122 -2.4956 C 0 0 0 0 0 0 1.4130 4.2387 -1.5932 N 0 0 0 0 0 0 -0.0040 4.0596 -1.5577 O 0 0 0 0 0 0 -0.4065 2.6766 -1.5623 C 0 0 1 0 0 0 -1.4855 2.6543 -1.7210 H 0 0 0 0 0 0 0.2406 1.9644 -2.7619 C 0 0 0 0 0 0 -0.2571 0.9205 -3.1839 O 0 0 0 0 0 0 1.3411 2.5527 -3.2859 N 0 0 0 0 0 0 1.8573 2.2404 -4.6366 C 0 0 0 0 0 0 0.8261 2.0906 -5.7476 C 0 0 0 0 0 0 0.9415 1.0368 -6.6759 C 0 0 0 0 0 0 0.0422 0.9400 -7.7538 C 0 0 0 0 0 0 -0.9833 1.8933 -7.9343 C 0 0 0 0 0 0 -1.0980 2.9397 -6.9925 C 0 0 0 0 0 0 -0.2009 3.0444 -5.9120 C 0 0 0 0 0 0 -1.9227 1.7995 -9.0711 C 0 0 0 0 0 0 -3.3103 1.8160 -8.7954 C 0 0 0 0 0 0 -4.2634 1.7075 -9.8247 C 0 0 0 0 0 0 -3.8363 1.5778 -11.1565 C 0 0 0 0 0 0 -2.4595 1.5635 -11.4443 C 0 0 0 0 0 0 -1.4906 1.6789 -10.4233 C 0 0 0 0 0 0 -0.0695 1.6746 -10.8252 C 0 0 0 0 0 0 0.7219 2.7478 -10.7028 N 0 5 0 0 0 0 1.8807 2.3119 -11.2213 N 0 0 0 0 0 0 1.7464 1.0433 -11.6451 N 0 0 0 0 0 0 0.4960 0.6135 -11.4161 N 0 0 0 0 0 0 -0.0870 1.9767 -0.2262 C 0 0 0 0 0 0 -0.8038 2.6259 0.9653 C 0 0 0 0 0 0 -0.4565 1.9431 2.2739 C 0 0 0 0 0 0 -1.2001 0.8270 2.7105 C 0 0 0 0 0 0 -0.8708 0.1886 3.9222 C 0 0 0 0 0 0 0.2032 0.6633 4.7000 C 0 0 0 0 0 0 0.9489 1.7762 4.2649 C 0 0 0 0 0 0 0.6203 2.4148 3.0533 C 0 0 0 0 0 0 7.6767 4.3006 -0.5418 H 0 0 0 0 0 0 6.3323 5.2989 0.0022 H 0 0 0 0 0 0 6.4006 3.5929 0.4438 H 0 0 0 0 0 0 6.1516 2.9647 -1.9811 H 0 0 0 0 0 0 6.0833 4.6544 -2.4182 H 0 0 0 0 0 0 3.9959 4.9258 -1.0526 H 0 0 0 0 0 0 4.0573 3.2342 -0.6171 H 0 0 0 0 0 0 3.8996 2.6230 -3.0537 H 0 0 0 0 0 0 3.7406 4.3220 -3.4581 H 0 0 0 0 0 0 2.5413 3.0076 -5.0003 H 0 0 0 0 0 0 2.4358 1.3181 -4.5673 H 0 0 0 0 0 0 1.7339 0.3085 -6.5923 H 0 0 0 0 0 0 0.1637 0.1448 -8.4767 H 0 0 0 0 0 0 -1.8662 3.6870 -7.1208 H 0 0 0 0 0 0 -0.2935 3.8733 -5.2268 H 0 0 0 0 0 0 -3.6444 1.9003 -7.7722 H 0 0 0 0 0 0 -5.3173 1.7175 -9.5908 H 0 0 0 0 0 0 -4.5546 1.4896 -11.9574 H 0 0 0 0 0 0 -2.1141 1.4670 -12.4635 H 0 0 0 0 0 0 -0.3779 0.9271 -0.2918 H 0 0 0 0 0 0 0.9885 1.9810 -0.0479 H 0 0 0 0 0 0 -0.5362 3.6818 1.0303 H 0 0 0 0 0 0 -1.8840 2.5947 0.8177 H 0 0 0 0 0 0 -2.0223 0.4555 2.1158 H 0 0 0 0 0 0 -1.4417 -0.6667 4.2529 H 0 0 0 0 0 0 0.4562 0.1726 5.6285 H 0 0 0 0 0 0 1.7743 2.1399 4.8592 H 0 0 0 0 0 0 1.1977 3.2661 2.7219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 12 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 10 1 0 0 0 8 31 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 48 1 0 0 0 13 49 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M CHG 1 27 -1 M END > ZINC01536540 > 8_R_7_10_31_9 > 50.6111 > 9.82906e-05 > 1 > 8_R_7_10_31_9 $$$$ ZINC01537603 3D Structure written by MMmdl. 70 75 0 0 1 0 999 V2000 -3.0091 -0.1752 -5.2627 C 0 0 0 0 0 0 -2.2115 0.4867 -4.1345 C 0 0 0 0 0 0 -1.6404 -0.5360 -3.1409 C 0 0 0 0 0 0 -0.8952 0.1425 -1.9744 C 0 0 0 0 0 0 -0.2812 -0.8141 -0.9437 C 0 0 0 0 0 0 -0.5098 -2.0950 -1.0372 N 0 0 0 0 0 0 0.1512 -2.9019 -0.0600 O 0 0 0 0 0 0 0.1114 -2.3461 1.2618 C 0 0 1 0 0 0 0.7311 -2.9805 1.8962 H 0 0 0 0 0 0 0.7523 -0.9561 1.2028 C 0 0 0 0 0 0 1.4554 -0.5767 2.1444 O 0 0 0 0 0 0 0.4947 -0.2213 0.0945 N 0 0 0 0 0 0 1.0060 1.1688 -0.0074 C 0 0 0 0 0 0 -0.0576 2.2635 0.0500 C 0 0 0 0 0 0 -0.0735 3.2329 -0.9797 C 0 0 0 0 0 0 -1.1512 4.1267 -1.1098 C 0 0 0 0 0 0 -2.2283 4.0482 -0.2131 C 0 0 0 0 0 0 -2.1929 3.1173 0.8406 C 0 0 0 0 0 0 -1.0827 2.2429 1.0372 C 0 0 0 0 0 0 -1.3302 1.5030 2.2454 C 0 0 0 0 0 0 -2.5832 1.8465 2.6732 C 0 0 0 0 0 0 -3.1186 2.7972 1.8204 N 0 0 0 0 0 0 -4.4327 3.2964 1.8930 C 0 0 0 0 0 0 -4.7272 4.2696 2.8712 C 0 0 0 0 0 0 -6.0215 4.8142 2.9621 C 0 0 0 0 0 0 -7.0223 4.3849 2.0713 C 0 0 0 0 0 0 -6.7253 3.4087 1.0997 C 0 0 0 0 0 0 -5.4361 2.8407 0.9941 C 0 0 0 0 0 0 -5.1983 1.8062 -0.0390 C 0 0 0 0 0 0 -4.7257 0.5841 0.2450 N 0 5 0 0 0 0 -4.7083 -0.0094 -0.9570 N 0 0 0 0 0 0 -5.1859 0.8315 -1.8894 N 0 0 0 0 0 0 -5.5194 2.0023 -1.3249 N 0 0 0 0 0 0 -1.3114 -2.2809 1.8591 C 0 0 0 0 0 0 -2.0597 -3.6203 1.8134 C 0 0 0 0 0 0 -3.4187 -3.5308 2.4832 C 0 0 0 0 0 0 -3.6968 -4.2748 3.6496 C 0 0 0 0 0 0 -4.9582 -4.1717 4.2698 C 0 0 0 0 0 0 -5.9440 -3.3227 3.7287 C 0 0 0 0 0 0 -5.6681 -2.5790 2.5651 C 0 0 0 0 0 0 -4.4114 -2.6864 1.9424 C 0 0 0 0 0 0 -2.3920 -0.8656 -5.8370 H 0 0 0 0 0 0 -3.8556 -0.7318 -4.8574 H 0 0 0 0 0 0 -3.4076 0.5745 -5.9462 H 0 0 0 0 0 0 -2.8651 1.1794 -3.5994 H 0 0 0 0 0 0 -1.4062 1.0875 -4.5570 H 0 0 0 0 0 0 -0.9762 -1.2251 -3.6633 H 0 0 0 0 0 0 -2.4633 -1.1323 -2.7400 H 0 0 0 0 0 0 -1.6186 0.7787 -1.4614 H 0 0 0 0 0 0 -0.1221 0.7833 -2.3927 H 0 0 0 0 0 0 1.7285 1.3986 0.7767 H 0 0 0 0 0 0 1.5794 1.2513 -0.9309 H 0 0 0 0 0 0 0.7090 3.2528 -1.7238 H 0 0 0 0 0 0 -1.1838 4.8284 -1.9306 H 0 0 0 0 0 0 -3.1037 4.6652 -0.3464 H 0 0 0 0 0 0 -0.6804 0.7783 2.7051 H 0 0 0 0 0 0 -3.1679 1.4546 3.4925 H 0 0 0 0 0 0 -3.9512 4.6013 3.5446 H 0 0 0 0 0 0 -6.2433 5.5616 3.7090 H 0 0 0 0 0 0 -8.0183 4.7980 2.1284 H 0 0 0 0 0 0 -7.4882 3.0704 0.4135 H 0 0 0 0 0 0 -1.2431 -1.9443 2.8942 H 0 0 0 0 0 0 -1.9050 -1.5226 1.3445 H 0 0 0 0 0 0 -2.2057 -3.9255 0.7760 H 0 0 0 0 0 0 -1.4621 -4.4003 2.2851 H 0 0 0 0 0 0 -2.9446 -4.9230 4.0735 H 0 0 0 0 0 0 -5.1687 -4.7408 5.1628 H 0 0 0 0 0 0 -6.9099 -3.2363 4.2032 H 0 0 0 0 0 0 -6.4093 -1.9160 2.1400 H 0 0 0 0 0 0 -4.2161 -2.1013 1.0516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 4 50 1 0 0 0 5 12 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 10 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 13 14 1 0 0 0 13 51 1 0 0 0 13 52 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 18 2 0 0 0 17 55 1 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 56 1 0 0 0 21 22 1 0 0 0 21 57 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 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 28 29 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 34 35 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 40 2 0 0 0 39 68 1 0 0 0 40 41 1 0 0 0 40 69 1 0 0 0 41 70 1 0 0 0 M CHG 1 30 -1 M END > ZINC01537603 > 8_R_7_10_34_9 > 55.14 > 5.81794e-05 > 1 > 8_R_7_10_34_9 $$$$ ZINC01537674 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 5.7838 7.7512 6.5384 C 0 0 0 0 0 0 6.9090 7.3837 5.5638 C 0 0 0 0 0 0 6.4256 7.3185 4.1091 C 0 0 0 0 0 0 7.5521 6.9516 3.1319 C 0 0 0 0 0 0 7.0674 6.8766 1.7613 N 0 0 0 0 0 0 6.6750 5.5460 1.2829 C 0 0 0 0 0 0 5.4701 5.5471 0.3595 C 0 0 0 0 0 0 5.6379 5.7266 -1.0269 C 0 0 0 0 0 0 4.5145 5.9229 -1.8525 C 0 0 0 0 0 0 3.2045 5.9586 -1.3173 C 0 0 0 0 0 0 3.0520 5.6925 0.0635 C 0 0 0 0 0 0 4.1686 5.4752 0.8932 C 0 0 0 0 0 0 2.0597 6.3512 -2.1777 C 0 0 0 0 0 0 2.2592 7.4289 -3.0772 C 0 0 0 0 0 0 1.2307 7.8999 -3.9127 C 0 0 0 0 0 0 -0.0356 7.2985 -3.8604 C 0 0 0 0 0 0 -0.2566 6.2359 -2.9676 C 0 0 0 0 0 0 0.7667 5.7506 -2.1231 C 0 0 0 0 0 0 0.4049 4.6476 -1.2147 C 0 0 0 0 0 0 -0.5617 3.5889 0.3037 N 0 0 0 0 0 0 0.2649 2.7536 -0.3496 N 0 0 0 0 0 0 0.8896 3.4074 -1.3418 N 0 0 0 0 0 0 7.2653 7.9033 0.9024 C 0 0 0 0 0 0 6.2214 8.7415 0.4603 C 0 0 0 0 0 0 4.8979 8.6431 0.9446 C 0 0 0 0 0 0 3.8544 9.3732 0.3417 C 0 0 0 0 0 0 4.1684 10.2778 -0.6960 C 0 0 0 0 0 0 5.5085 10.4430 -1.1124 C 0 0 0 0 0 0 6.5436 9.6663 -0.5526 C 0 0 0 0 0 0 7.8043 9.7981 -0.9954 N 0 0 0 0 0 0 8.7154 8.9938 -0.4629 C 0 0 0 0 0 0 8.5193 8.0516 0.4493 N 0 0 0 0 0 0 2.4538 9.1108 0.7808 C 0 0 0 0 0 0 2.1617 8.7261 1.9141 O 0 0 0 0 0 0 1.5638 9.2956 -0.2068 O 0 0 0 0 0 0 0.2404 8.8168 -0.0294 C 0 0 0 0 0 0 6.1516 7.7902 7.5639 H 0 0 0 0 0 0 5.3581 8.7265 6.2999 H 0 0 0 0 0 0 4.9767 7.0185 6.5025 H 0 0 0 0 0 0 7.3337 6.4209 5.8508 H 0 0 0 0 0 0 7.7137 8.1150 5.6491 H 0 0 0 0 0 0 5.9979 8.2814 3.8258 H 0 0 0 0 0 0 5.6184 6.5889 4.0256 H 0 0 0 0 0 0 8.0040 5.9999 3.4137 H 0 0 0 0 0 0 8.3490 7.6949 3.1910 H 0 0 0 0 0 0 6.4572 4.8915 2.1276 H 0 0 0 0 0 0 7.5218 5.1019 0.7583 H 0 0 0 0 0 0 6.6294 5.7728 -1.4518 H 0 0 0 0 0 0 4.6661 6.0934 -2.9073 H 0 0 0 0 0 0 2.0682 5.6927 0.5120 H 0 0 0 0 0 0 4.0153 5.3277 1.9518 H 0 0 0 0 0 0 3.2190 7.9215 -3.1134 H 0 0 0 0 0 0 1.4139 8.7239 -4.5859 H 0 0 0 0 0 0 -0.8375 7.6476 -4.4933 H 0 0 0 0 0 0 -1.2284 5.7670 -2.9083 H 0 0 0 0 0 0 4.6624 7.9361 1.7266 H 0 0 0 0 0 0 3.3810 10.8429 -1.1734 H 0 0 0 0 0 0 5.7521 11.1379 -1.8994 H 0 0 0 0 0 0 9.7267 9.1082 -0.8240 H 0 0 0 0 0 0 -0.3420 8.9877 -0.9344 H 0 0 0 0 0 0 0.2406 7.7439 0.1717 H 0 0 0 0 0 0 -0.2526 9.3251 0.7998 H 0 0 0 0 0 0 -0.5021 4.8124 -0.2426 N 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 51 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 19 22 2 0 0 0 19 63 1 0 0 0 20 21 2 0 0 0 20 63 1 0 0 0 21 22 1 0 0 0 23 32 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 56 1 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC01537674 > -59.364 > 0.000118287 > 1 $$$$ ZINC01538857 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -5.9764 9.7135 2.7949 C 0 0 0 0 0 0 -5.6869 8.8652 4.0488 C 0 0 0 0 0 0 -6.7087 9.2660 5.1349 C 0 0 0 0 0 0 -4.2804 9.2008 4.5832 C 0 0 0 0 0 0 -5.7517 7.3707 3.6871 C 0 0 0 0 0 0 -4.8710 6.8555 2.7040 C 0 0 0 0 0 0 -4.8765 5.4870 2.3724 C 0 0 0 0 0 0 -5.7684 4.6179 3.0243 C 0 0 0 0 0 0 -6.6662 5.1096 3.9875 C 0 0 0 0 0 0 -6.6562 6.4787 4.3184 C 0 0 0 0 0 0 -5.6751 2.8597 2.6925 S 0 0 0 0 0 0 -5.3351 2.6623 1.2750 O 0 0 0 0 0 0 -6.8190 2.1601 3.2977 O 0 0 0 0 0 0 -4.2745 2.3770 3.5719 N 0 0 0 0 0 0 -3.7460 2.9819 4.6471 C 0 0 0 0 0 0 -2.3638 3.2008 4.7250 C 0 0 0 0 0 0 -1.9116 3.8838 5.8606 C 0 0 0 0 0 0 -2.7505 4.3048 6.8138 N 0 0 0 0 0 0 -4.0520 4.0550 6.6522 C 0 0 0 0 0 0 -4.5663 3.3933 5.6140 N 0 0 0 0 0 0 -5.0013 4.5877 7.6767 C 0 0 0 0 0 0 -6.3103 4.4276 7.4632 N 0 0 0 0 0 0 -7.1614 4.9017 8.3726 C 0 0 0 0 0 0 -6.7156 5.5621 9.5183 C 0 0 0 0 0 0 -5.3328 5.6879 9.6577 C 0 0 0 0 0 0 -4.4884 5.2061 8.7448 N 0 0 0 0 0 0 -0.5689 4.1549 5.9935 O 0 0 0 0 0 0 -0.1823 5.1377 6.9448 C 0 0 0 0 0 0 1.2886 5.4762 6.6891 C 0 0 0 0 0 0 1.3897 6.3588 5.5867 O 0 0 0 0 0 0 -1.4966 2.8015 3.7402 O 0 0 0 0 0 0 -1.4481 3.5793 2.6122 C 0 0 0 0 0 0 -0.9543 4.8993 2.6721 C 0 0 0 0 0 0 -0.9235 5.6949 1.5123 C 0 0 0 0 0 0 -1.3805 5.1685 0.2898 C 0 0 0 0 0 0 -1.8627 3.8464 0.2247 C 0 0 0 0 0 0 -1.8967 3.0379 1.3880 C 0 0 0 0 0 0 -2.3693 1.7428 1.4179 O 0 0 0 0 0 0 -2.6906 1.1189 0.1823 C 0 0 0 0 0 0 -6.9588 9.4806 2.3822 H 0 0 0 0 0 0 -5.9613 10.7798 3.0226 H 0 0 0 0 0 0 -5.2440 9.5462 2.0055 H 0 0 0 0 0 0 -6.5395 8.7254 6.0670 H 0 0 0 0 0 0 -6.6411 10.3290 5.3688 H 0 0 0 0 0 0 -7.7337 9.0766 4.8134 H 0 0 0 0 0 0 -3.5027 9.0179 3.8417 H 0 0 0 0 0 0 -4.2033 10.2489 4.8740 H 0 0 0 0 0 0 -4.0399 8.5988 5.4606 H 0 0 0 0 0 0 -4.1677 7.5050 2.2045 H 0 0 0 0 0 0 -4.1866 5.0938 1.6400 H 0 0 0 0 0 0 -7.3235 4.4225 4.5019 H 0 0 0 0 0 0 -7.3440 6.8089 5.0807 H 0 0 0 0 0 0 -3.5547 2.0441 2.9433 H 0 0 0 0 0 0 -8.2148 4.7585 8.1825 H 0 0 0 0 0 0 -7.4015 5.9494 10.2561 H 0 0 0 0 0 0 -4.9002 6.1834 10.5143 H 0 0 0 0 0 0 -0.7971 6.0382 6.8829 H 0 0 0 0 0 0 -0.2998 4.7227 7.9470 H 0 0 0 0 0 0 1.7113 5.9713 7.5642 H 0 0 0 0 0 0 1.8720 4.5710 6.5142 H 0 0 0 0 0 0 2.3040 6.4874 5.3823 H 0 0 0 0 0 0 -0.5939 5.3030 3.6078 H 0 0 0 0 0 0 -0.5454 6.7058 1.5631 H 0 0 0 0 0 0 -1.3582 5.7779 -0.6021 H 0 0 0 0 0 0 -2.2090 3.4768 -0.7282 H 0 0 0 0 0 0 -3.0047 0.0922 0.3699 H 0 0 0 0 0 0 -1.8259 1.0846 -0.4816 H 0 0 0 0 0 0 -3.5128 1.6238 -0.3256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 7 50 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 51 1 0 0 0 10 52 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 53 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 27 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 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC01538857 > -202.535 > 8.55382e-05 > 1 $$$$ ZINC01538998 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -6.0823 1.1606 1.9230 C 0 0 0 0 0 0 -4.8033 1.5256 1.1898 C 0 0 0 0 0 0 -3.5640 1.2647 1.8153 C 0 0 0 0 0 0 -2.3499 1.5948 1.1820 C 0 0 0 0 0 0 -2.3832 2.2037 -0.0959 C 0 0 0 0 0 0 -3.6154 2.4606 -0.7263 C 0 0 0 0 0 0 -4.8335 2.1169 -0.0995 C 0 0 0 0 0 0 -6.1524 2.4037 -0.8201 C 0 0 0 0 0 0 -6.1418 2.2078 -2.2766 N 0 0 0 0 0 0 -6.6323 3.3639 -3.0331 C 0 0 0 0 0 0 -5.5581 4.3312 -3.3229 C 0 0 0 0 0 0 -4.6392 5.1028 -3.5479 C 0 0 0 0 0 0 -5.7174 1.0568 -2.8699 C 0 0 0 0 0 0 -5.6718 -0.1587 -2.1465 C 0 0 0 0 0 0 -5.2087 -1.3472 -2.7420 C 0 0 0 0 0 0 -4.7683 -1.3531 -4.0845 C 0 0 0 0 0 0 -4.8476 -0.1547 -4.8248 C 0 0 0 0 0 0 -5.3086 1.0332 -4.2247 C 0 0 0 0 0 0 -4.2701 -2.5898 -4.7536 C 0 0 0 0 0 0 -4.3614 -2.7528 -5.9705 O 0 0 0 0 0 0 -3.6384 -3.6654 -3.8505 C 0 0 1 0 0 0 -3.3089 -3.1505 -2.9534 H 0 0 0 0 0 0 -4.6047 -4.7864 -3.4646 C 0 0 0 0 0 0 -5.2190 -5.5900 -4.4525 C 0 0 0 0 0 0 -6.0980 -6.6250 -4.0825 C 0 0 0 0 0 0 -6.3708 -6.8665 -2.7231 C 0 0 0 0 0 0 -5.7621 -6.0727 -1.7330 C 0 0 0 0 0 0 -4.8816 -5.0374 -2.1009 C 0 0 0 0 0 0 -2.0734 -4.3463 -4.5783 S 0 0 0 0 0 0 -2.3479 -5.0945 -5.8130 O 0 0 0 0 0 0 -1.0491 -3.2926 -4.5639 O 0 0 0 0 0 0 -1.5561 -5.5902 -3.3413 C 0 0 0 0 0 0 -1.0783 2.5617 -0.7484 C 0 0 0 0 0 0 -1.0143 3.1071 -1.8486 O 0 0 0 0 0 0 0.0182 2.2475 -0.0434 N 0 0 0 0 0 0 0.9042 2.4744 -0.4603 H 0 0 0 0 0 0 -0.0404 1.6414 1.2131 C 0 0 0 0 0 0 -1.1338 1.3150 1.8315 N 0 0 0 0 0 0 1.3292 1.3922 1.8075 C 0 0 0 0 0 0 -6.7522 2.0190 1.9778 H 0 0 0 0 0 0 -6.5961 0.3463 1.4118 H 0 0 0 0 0 0 -5.8771 0.8377 2.9440 H 0 0 0 0 0 0 -3.5382 0.8082 2.7943 H 0 0 0 0 0 0 -3.6228 2.9162 -1.7058 H 0 0 0 0 0 0 -6.9532 1.7861 -0.4161 H 0 0 0 0 0 0 -6.4226 3.4319 -0.5760 H 0 0 0 0 0 0 -7.0843 3.0514 -3.9751 H 0 0 0 0 0 0 -7.4160 3.8838 -2.4807 H 0 0 0 0 0 0 -3.8169 5.7564 -3.7335 H 0 0 0 0 0 0 -5.9931 -0.1985 -1.1173 H 0 0 0 0 0 0 -5.2157 -2.2470 -2.1479 H 0 0 0 0 0 0 -4.5358 -0.1362 -5.8602 H 0 0 0 0 0 0 -5.3192 1.9298 -4.8248 H 0 0 0 0 0 0 -5.0159 -5.4205 -5.5028 H 0 0 0 0 0 0 -6.5629 -7.2337 -4.8452 H 0 0 0 0 0 0 -7.0474 -7.6607 -2.4415 H 0 0 0 0 0 0 -5.9734 -6.2597 -0.6898 H 0 0 0 0 0 0 -4.4242 -4.4425 -1.3230 H 0 0 0 0 0 0 -2.3118 -6.3726 -3.2902 H 0 0 0 0 0 0 -0.6134 -6.0194 -3.6742 H 0 0 0 0 0 0 -1.4262 -5.1132 -2.3737 H 0 0 0 0 0 0 1.4225 1.9181 2.7580 H 0 0 0 0 0 0 1.4644 0.3267 1.9948 H 0 0 0 0 0 0 2.1316 1.7285 1.1503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 38 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 44 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 3 0 0 0 12 49 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 53 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 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 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC01538998 > 21_R_29_19_23_22 > -7.43862 > 9.97797e-05 > 1 > 21_R_29_19_23_22 $$$$ ZINC01539000 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 3.3002 -4.5692 -1.9067 C 0 0 0 0 0 0 2.6027 -3.6449 -0.9249 C 0 0 0 0 0 0 1.3941 -3.0253 -1.3140 C 0 0 0 0 0 0 0.6903 -2.1901 -0.4236 C 0 0 0 0 0 0 1.2438 -1.9220 0.8514 C 0 0 0 0 0 0 2.4613 -2.5128 1.2324 C 0 0 0 0 0 0 3.1245 -3.4179 0.3747 C 0 0 0 0 0 0 4.3500 -4.1718 0.9005 C 0 0 0 0 0 0 4.2539 -4.6257 2.2980 N 0 0 0 0 0 0 5.4326 -4.3299 3.1151 C 0 0 0 0 0 0 5.4583 -2.9273 3.5713 C 0 0 0 0 0 0 5.4355 -1.7621 3.9345 C 0 0 0 0 0 0 3.1032 -5.1350 2.8164 C 0 0 0 0 0 0 2.2361 -5.9072 2.0104 C 0 0 0 0 0 0 0.9727 -6.3111 2.4810 C 0 0 0 0 0 0 0.5410 -5.9431 3.7762 C 0 0 0 0 0 0 1.4423 -5.2579 4.6185 C 0 0 0 0 0 0 2.7063 -4.8562 4.1445 C 0 0 0 0 0 0 -0.8208 -6.2685 4.2921 C 0 0 0 0 0 0 -1.0197 -6.5173 5.4835 O 0 0 0 0 0 0 -1.9858 -6.2736 3.2790 C 0 0 1 0 0 0 -1.6096 -6.7552 2.3896 H 0 0 0 0 0 0 -3.2194 -7.0726 3.7182 C 0 0 0 0 0 0 -4.0015 -6.6820 4.8303 C 0 0 0 0 0 0 -5.1307 -7.4321 5.2091 C 0 0 0 0 0 0 -5.4888 -8.5829 4.4830 C 0 0 0 0 0 0 -4.7145 -8.9839 3.3785 C 0 0 0 0 0 0 -3.5849 -8.2339 2.9984 C 0 0 0 0 0 0 -2.4176 -4.5393 2.7369 S 0 0 0 0 0 0 -3.7464 -4.1556 3.2355 O 0 0 0 0 0 0 -1.2807 -3.6310 2.9361 O 0 0 0 0 0 0 -2.5948 -4.7089 1.0210 N 0 0 0 0 0 0 -3.8232 -5.3206 0.5003 C 0 0 0 0 0 0 -1.3961 -4.9061 0.1963 C 0 0 0 0 0 0 0.4723 -1.0452 1.7961 C 0 0 0 0 0 0 0.9192 -0.6921 2.8867 O 0 0 0 0 0 0 -0.7407 -0.6741 1.3631 N 0 0 0 0 0 0 -1.3021 -0.1374 2.0007 H 0 0 0 0 0 0 -1.2231 -1.0052 0.0957 C 0 0 0 0 0 0 -0.5711 -1.6901 -0.7951 N 0 0 0 0 0 0 -2.6149 -0.4688 -0.1587 C 0 0 0 0 0 0 4.3566 -4.3128 -1.9913 H 0 0 0 0 0 0 3.2158 -5.6059 -1.5805 H 0 0 0 0 0 0 2.8629 -4.4930 -2.9026 H 0 0 0 0 0 0 0.9780 -3.2190 -2.2921 H 0 0 0 0 0 0 2.8496 -2.3258 2.2236 H 0 0 0 0 0 0 4.5504 -5.0505 0.2896 H 0 0 0 0 0 0 5.2114 -3.5150 0.7714 H 0 0 0 0 0 0 5.4672 -4.9798 3.9905 H 0 0 0 0 0 0 6.3441 -4.5211 2.5475 H 0 0 0 0 0 0 5.3873 -0.7424 4.2439 H 0 0 0 0 0 0 2.5214 -6.1632 1.0014 H 0 0 0 0 0 0 0.3543 -6.8885 1.8147 H 0 0 0 0 0 0 1.1458 -4.9875 5.6226 H 0 0 0 0 0 0 3.3345 -4.2742 4.8007 H 0 0 0 0 0 0 -3.7392 -5.8010 5.4005 H 0 0 0 0 0 0 -5.7205 -7.1222 6.0597 H 0 0 0 0 0 0 -6.3548 -9.1584 4.7766 H 0 0 0 0 0 0 -4.9878 -9.8707 2.8250 H 0 0 0 0 0 0 -3.0048 -8.5650 2.1495 H 0 0 0 0 0 0 -3.9207 -5.1425 -0.5709 H 0 0 0 0 0 0 -3.8254 -6.3949 0.6824 H 0 0 0 0 0 0 -4.6983 -4.8912 0.9904 H 0 0 0 0 0 0 -1.1710 -5.9658 0.0833 H 0 0 0 0 0 0 -1.5393 -4.4718 -0.7935 H 0 0 0 0 0 0 -0.5312 -4.4197 0.6489 H 0 0 0 0 0 0 -2.6111 0.1773 -1.0367 H 0 0 0 0 0 0 -3.2998 -1.2964 -0.3455 H 0 0 0 0 0 0 -2.9961 0.1033 0.6876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 40 1 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 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 3 0 0 0 12 51 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 55 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 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 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 39 40 2 0 0 0 39 41 1 0 0 0 41 67 1 0 0 0 41 68 1 0 0 0 41 69 1 0 0 0 M END > ZINC01539000 > 21_R_29_19_23_22 > 1.60385 > 9.76493e-05 > 1 > 21_R_29_19_23_22 $$$$ ZINC01539006 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 3.2267 -4.7394 -1.8665 C 0 0 0 0 0 0 2.7885 -3.5103 -1.0895 C 0 0 0 0 0 0 1.8635 -2.6245 -1.6853 C 0 0 0 0 0 0 1.4350 -1.4643 -1.0112 C 0 0 0 0 0 0 1.9505 -1.1871 0.2780 C 0 0 0 0 0 0 2.8680 -2.0695 0.8790 C 0 0 0 0 0 0 3.2879 -3.2409 0.2109 C 0 0 0 0 0 0 4.2799 -4.1800 0.9000 C 0 0 0 0 0 0 4.1107 -4.3363 2.3516 N 0 0 0 0 0 0 5.3374 -4.1011 3.1192 C 0 0 0 0 0 0 5.5122 -2.6774 3.4598 C 0 0 0 0 0 0 5.6162 -1.4908 3.7270 C 0 0 0 0 0 0 2.9234 -4.6700 2.9311 C 0 0 0 0 0 0 1.9037 -5.3047 2.1828 C 0 0 0 0 0 0 0.6631 -5.6277 2.7643 C 0 0 0 0 0 0 0.4025 -5.3166 4.1177 C 0 0 0 0 0 0 1.4277 -4.7207 4.8820 C 0 0 0 0 0 0 2.6665 -4.3961 4.2957 C 0 0 0 0 0 0 -0.8972 -5.6421 4.7724 C 0 0 0 0 0 0 -0.9806 -5.8677 5.9797 O 0 0 0 0 0 0 -2.1401 -5.6992 3.8652 C 0 0 1 0 0 0 -1.8955 -5.1205 2.9797 H 0 0 0 0 0 0 -2.5318 -7.1207 3.4542 C 0 0 0 0 0 0 -2.8657 -8.0946 4.4244 C 0 0 0 0 0 0 -3.2303 -9.3966 4.0311 C 0 0 0 0 0 0 -3.2648 -9.7379 2.6671 C 0 0 0 0 0 0 -2.9357 -8.7751 1.6954 C 0 0 0 0 0 0 -2.5714 -7.4713 2.0847 C 0 0 0 0 0 0 -3.6167 -10.9881 2.2881 F 0 0 0 0 0 0 -3.5751 -4.7899 4.6111 S 0 0 0 0 0 0 -4.0623 -5.4772 5.8151 O 0 0 0 0 0 0 -3.2558 -3.3563 4.6537 O 0 0 0 0 0 0 -4.8856 -4.9943 3.3519 C 0 0 0 0 0 0 1.4930 0.0630 0.9743 C 0 0 0 0 0 0 1.8997 0.3887 2.0881 O 0 0 0 0 0 0 0.6084 0.8054 0.2929 N 0 0 0 0 0 0 0.2852 1.6464 0.7387 H 0 0 0 0 0 0 0.1480 0.4540 -0.9776 C 0 0 0 0 0 0 0.5087 -0.6069 -1.6325 N 0 0 0 0 0 0 -0.8407 1.4531 -1.5394 C 0 0 0 0 0 0 4.3143 -4.7914 -1.9220 H 0 0 0 0 0 0 2.8560 -5.6460 -1.3878 H 0 0 0 0 0 0 2.8457 -4.7210 -2.8879 H 0 0 0 0 0 0 1.4770 -2.8307 -2.6730 H 0 0 0 0 0 0 3.2440 -1.8484 1.8673 H 0 0 0 0 0 0 4.2365 -5.1751 0.4597 H 0 0 0 0 0 0 5.2768 -3.8008 0.6714 H 0 0 0 0 0 0 5.3394 -4.6836 4.0412 H 0 0 0 0 0 0 6.2141 -4.4247 2.5566 H 0 0 0 0 0 0 5.6796 -0.4495 3.9495 H 0 0 0 0 0 0 2.0584 -5.5546 1.1446 H 0 0 0 0 0 0 -0.0682 -6.1287 2.1504 H 0 0 0 0 0 0 1.2615 -4.4910 5.9257 H 0 0 0 0 0 0 3.4056 -3.9116 4.9146 H 0 0 0 0 0 0 -2.8483 -7.8490 5.4791 H 0 0 0 0 0 0 -3.4848 -10.1368 4.7757 H 0 0 0 0 0 0 -2.9646 -9.0454 0.6500 H 0 0 0 0 0 0 -2.3246 -6.7501 1.3186 H 0 0 0 0 0 0 -5.1265 -6.0519 3.2586 H 0 0 0 0 0 0 -5.7648 -4.4538 3.6969 H 0 0 0 0 0 0 -4.5499 -4.5859 2.4025 H 0 0 0 0 0 0 -0.4614 1.8642 -2.4753 H 0 0 0 0 0 0 -1.7906 0.9596 -1.7460 H 0 0 0 0 0 0 -1.0267 2.2798 -0.8532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 39 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 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 3 0 0 0 12 50 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 54 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 21 30 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 62 1 0 0 0 40 63 1 0 0 0 40 64 1 0 0 0 M END > ZINC01539006 > 21_R_30_19_23_22 > -8.25608 > 0.000110489 > 1 > 21_R_30_19_23_22 $$$$ ZINC01539675 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 7.6464 9.5543 -4.3951 C 0 0 0 0 0 0 6.3764 9.4094 -3.5494 C 0 0 0 0 0 0 6.6800 9.2884 -2.0496 C 0 0 0 0 0 0 5.4038 9.1513 -1.2036 C 0 0 0 0 0 0 5.7023 8.9809 0.2761 C 0 0 0 0 0 0 5.5423 9.8493 1.2688 C 0 0 0 0 0 0 5.9323 9.2261 2.4367 N 0 0 0 0 0 0 6.2801 7.9541 2.1642 C 0 0 0 0 0 0 6.6192 7.0986 2.9815 O 0 0 0 0 0 0 6.1715 7.7935 0.8278 N 0 0 0 0 0 0 6.2207 6.5095 0.1199 C 0 0 0 0 0 0 5.0665 5.5634 0.4299 C 0 0 0 0 0 0 3.7814 6.0486 0.7588 C 0 0 0 0 0 0 2.7219 5.1520 0.9958 C 0 0 0 0 0 0 2.9140 3.7569 0.8960 C 0 0 0 0 0 0 4.1994 3.2814 0.5579 C 0 0 0 0 0 0 5.2646 4.1723 0.3255 C 0 0 0 0 0 0 1.7967 2.8268 1.1592 C 0 0 0 0 0 0 1.1043 2.9471 2.3872 C 0 0 0 0 0 0 0.0455 2.0822 2.7198 C 0 0 0 0 0 0 -0.3370 1.0741 1.8197 C 0 0 0 0 0 0 0.3413 0.9459 0.5941 C 0 0 0 0 0 0 1.4013 1.8106 0.2430 C 0 0 0 0 0 0 2.0372 1.6125 -1.0744 C 0 0 0 0 0 0 3.0422 0.6945 -2.6599 N 0 0 0 0 0 0 2.5871 1.8910 -3.0705 N 0 0 0 0 0 0 1.9221 2.4960 -2.0737 N 0 0 0 0 0 0 5.7267 9.7727 3.7275 C 0 0 0 0 0 0 4.4293 10.1749 4.1290 C 0 0 0 0 0 0 4.2293 10.7111 5.4158 C 0 0 0 0 0 0 5.3109 10.8350 6.3075 C 0 0 0 0 0 0 6.5994 10.4277 5.9129 C 0 0 0 0 0 0 6.8162 9.8943 4.6227 C 0 0 0 0 0 0 8.0740 9.5340 4.2028 O 0 0 0 0 0 0 8.7612 8.6411 5.0660 C 0 0 0 0 0 0 3.3552 10.0407 3.2878 O 0 0 0 0 0 0 2.7157 8.7777 3.4011 C 0 0 0 0 0 0 8.2092 10.4453 -4.1158 H 0 0 0 0 0 0 8.3010 8.6906 -4.2729 H 0 0 0 0 0 0 7.4001 9.6343 -5.4543 H 0 0 0 0 0 0 5.8231 8.5292 -3.8818 H 0 0 0 0 0 0 5.7249 10.2661 -3.7263 H 0 0 0 0 0 0 7.2383 10.1647 -1.7177 H 0 0 0 0 0 0 7.3349 8.4327 -1.8832 H 0 0 0 0 0 0 4.8078 8.3039 -1.5462 H 0 0 0 0 0 0 4.7720 10.0307 -1.3329 H 0 0 0 0 0 0 5.1766 10.8654 1.2849 H 0 0 0 0 0 0 7.1522 6.0161 0.4019 H 0 0 0 0 0 0 6.2720 6.6360 -0.9595 H 0 0 0 0 0 0 3.5888 7.1082 0.8126 H 0 0 0 0 0 0 1.7413 5.5361 1.2319 H 0 0 0 0 0 0 4.3616 2.2180 0.4466 H 0 0 0 0 0 0 6.2279 3.7740 0.0443 H 0 0 0 0 0 0 1.4044 3.7101 3.0895 H 0 0 0 0 0 0 -0.4655 2.1890 3.6648 H 0 0 0 0 0 0 -1.1445 0.3996 2.0610 H 0 0 0 0 0 0 0.0581 0.1777 -0.1109 H 0 0 0 0 0 0 3.2397 11.0200 5.7186 H 0 0 0 0 0 0 5.1526 11.2454 7.2939 H 0 0 0 0 0 0 7.4238 10.5436 6.5998 H 0 0 0 0 0 0 8.1134 7.8277 5.3978 H 0 0 0 0 0 0 9.5994 8.1963 4.5299 H 0 0 0 0 0 0 9.1605 9.1564 5.9395 H 0 0 0 0 0 0 3.4133 7.9539 3.2430 H 0 0 0 0 0 0 2.2581 8.6576 4.3837 H 0 0 0 0 0 0 1.9294 8.6955 2.6509 H 0 0 0 0 0 0 2.6874 0.4827 -1.3833 N 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 47 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 11 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 52 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 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 24 27 2 0 0 0 24 67 1 0 0 0 25 26 2 0 0 0 25 67 1 0 0 0 26 27 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 36 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 M CHG 1 67 -1 M END > ZINC01539675 > 67.9227 > 0.000102986 > 1 $$$$ ZINC01540854 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 4.5813 -5.4180 2.5310 C 0 0 0 0 0 0 4.3460 -4.8570 1.1243 C 0 0 0 0 0 0 3.4549 -3.6073 1.1393 C 0 0 0 0 0 0 3.3524 -2.9282 -0.2370 C 0 0 0 0 0 0 2.4471 -1.7064 -0.2173 C 0 0 0 0 0 0 1.2584 -1.6190 -0.9796 C 0 0 0 0 0 0 0.4923 -0.5077 -0.9658 N 0 0 0 0 0 0 0.8722 0.5336 -0.1787 C 0 0 0 0 0 0 0.1016 1.7306 -0.0800 C 0 0 0 0 0 0 0.5188 2.7714 0.7852 C 0 0 0 0 0 0 1.6970 2.6548 1.5389 C 0 0 0 0 0 0 2.4683 1.4878 1.4344 C 0 0 0 0 0 0 2.0754 0.4278 0.5964 C 0 0 0 0 0 0 2.8576 -0.6760 0.5552 N 0 0 0 0 0 0 -1.1479 1.9382 -0.8684 C 0 0 0 0 0 0 -1.3292 1.5510 -2.0230 O 0 0 0 0 0 0 -2.0674 2.6463 -0.1809 O 0 0 0 0 0 0 -3.3257 2.9040 -0.7781 C 0 0 0 0 0 0 0.8401 -2.6022 -1.8385 O 0 0 0 0 0 0 0.2106 -3.7290 -1.3582 C 0 0 0 0 0 0 -0.1179 -3.9317 0.0032 C 0 0 0 0 0 0 -0.7503 -5.1218 0.4111 C 0 0 0 0 0 0 -1.0814 -6.1274 -0.5225 C 0 0 0 0 0 0 -0.7596 -5.9141 -1.8795 C 0 0 0 0 0 0 -0.1182 -4.7305 -2.2915 C 0 0 0 0 0 0 -1.7686 -7.3645 -0.1018 C 0 0 0 0 0 0 -2.9964 -7.6942 -0.7222 C 0 0 0 0 0 0 -3.7183 -8.8435 -0.3507 C 0 0 0 0 0 0 -3.2167 -9.6841 0.6568 C 0 0 0 0 0 0 -1.9940 -9.3692 1.2773 C 0 0 0 0 0 0 -1.2549 -8.2237 0.9095 C 0 0 0 0 0 0 0.0306 -7.9847 1.5925 C 0 0 0 0 0 0 1.4227 -7.6523 3.1132 N 0 0 0 0 0 0 2.0817 -7.8581 1.9596 N 0 0 0 0 0 0 1.2094 -8.0818 0.9657 N 0 0 0 0 0 0 5.1621 -6.3396 2.4896 H 0 0 0 0 0 0 5.1129 -4.7085 3.1641 H 0 0 0 0 0 0 3.6337 -5.6576 3.0163 H 0 0 0 0 0 0 3.8758 -5.6280 0.5101 H 0 0 0 0 0 0 5.3071 -4.6302 0.6629 H 0 0 0 0 0 0 3.8448 -2.8933 1.8653 H 0 0 0 0 0 0 2.4599 -3.8886 1.4882 H 0 0 0 0 0 0 2.9930 -3.6485 -0.9720 H 0 0 0 0 0 0 4.3412 -2.6171 -0.5738 H 0 0 0 0 0 0 -0.0646 3.6785 0.8659 H 0 0 0 0 0 0 2.0094 3.4558 2.1947 H 0 0 0 0 0 0 3.3748 1.3816 2.0108 H 0 0 0 0 0 0 -3.9534 3.4729 -0.0928 H 0 0 0 0 0 0 -3.2091 3.4818 -1.6959 H 0 0 0 0 0 0 -3.8388 1.9714 -1.0171 H 0 0 0 0 0 0 0.1200 -3.1967 0.7567 H 0 0 0 0 0 0 -0.9656 -5.2781 1.4593 H 0 0 0 0 0 0 -0.9914 -6.6766 -2.6075 H 0 0 0 0 0 0 0.1304 -4.5918 -3.3325 H 0 0 0 0 0 0 -3.3931 -7.0440 -1.4873 H 0 0 0 0 0 0 -4.6558 -9.0745 -0.8338 H 0 0 0 0 0 0 -3.7600 -10.5677 0.9557 H 0 0 0 0 0 0 -1.5910 -10.0073 2.0504 H 0 0 0 0 0 0 0.1002 -7.7429 2.9079 N 0 5 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 14 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 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 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 18 48 1 0 0 0 18 49 1 0 0 0 18 50 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 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 35 2 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 M CHG 1 59 -1 M END > ZINC01540854 > 59.8963 > 6.95713e-05 > 1 $$$$ ZINC01540856 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 8.3834 11.0817 -0.5537 C 0 0 0 0 0 0 7.3886 10.6505 0.5299 C 0 0 0 0 0 0 7.6682 9.2346 1.0547 C 0 0 0 0 0 0 6.6704 8.7987 2.1395 C 0 0 0 0 0 0 6.9372 7.3859 2.6429 C 0 0 0 0 0 0 6.2168 6.2790 2.1515 C 0 0 0 0 0 0 6.4402 5.0198 2.5705 N 0 0 0 0 0 0 7.3854 4.8014 3.5104 C 0 0 0 0 0 0 7.6575 3.4943 4.0120 C 0 0 0 0 0 0 8.6188 3.3137 5.0357 C 0 0 0 0 0 0 9.3359 4.4037 5.5559 C 0 0 0 0 0 0 9.0936 5.6934 5.0585 C 0 0 0 0 0 0 8.1251 5.8961 4.0503 C 0 0 0 0 0 0 7.8992 7.1805 3.6008 N 0 3 0 0 0 0 8.5700 8.1796 4.0752 O 0 5 0 0 0 0 6.9638 2.2804 3.4864 C 0 0 0 0 0 0 6.7287 2.0675 2.2968 O 0 0 0 0 0 0 6.6510 1.4109 4.4702 O 0 0 0 0 0 0 5.9436 0.2268 4.1440 C 0 0 0 0 0 0 5.6735 -0.5681 5.4244 C 0 0 0 0 0 0 5.2340 6.4418 1.2074 O 0 0 0 0 0 0 3.9718 6.0040 1.5205 C 0 0 0 0 0 0 3.2417 6.5993 2.5699 C 0 0 0 0 0 0 1.9447 6.1437 2.8754 C 0 0 0 0 0 0 1.3496 5.0954 2.1385 C 0 0 0 0 0 0 2.0888 4.5151 1.0833 C 0 0 0 0 0 0 3.3864 4.9655 0.7729 C 0 0 0 0 0 0 -0.0027 4.6107 2.4882 C 0 0 0 0 0 0 -0.2548 4.2507 3.8334 C 0 0 0 0 0 0 -1.5089 3.7579 4.2387 C 0 0 0 0 0 0 -2.5376 3.6147 3.2935 C 0 0 0 0 0 0 -2.3014 3.9716 1.9537 C 0 0 0 0 0 0 -1.0507 4.4748 1.5331 C 0 0 0 0 0 0 -0.9054 4.8422 0.1111 C 0 0 0 0 0 0 -0.8774 4.6869 -1.9721 N 0 0 0 0 0 0 -0.6927 5.9742 -1.6312 N 0 0 0 0 0 0 -0.7207 6.1042 -0.2957 N 0 0 0 0 0 0 8.1614 12.0892 -0.9065 H 0 0 0 0 0 0 9.4056 11.0799 -0.1743 H 0 0 0 0 0 0 8.3432 10.4130 -1.4143 H 0 0 0 0 0 0 6.3755 10.6991 0.1276 H 0 0 0 0 0 0 7.4264 11.3610 1.3570 H 0 0 0 0 0 0 8.6808 9.1880 1.4589 H 0 0 0 0 0 0 7.6315 8.5259 0.2261 H 0 0 0 0 0 0 5.6523 8.8585 1.7541 H 0 0 0 0 0 0 6.7085 9.4883 2.9833 H 0 0 0 0 0 0 8.8234 2.3237 5.4189 H 0 0 0 0 0 0 10.0730 4.2525 6.3315 H 0 0 0 0 0 0 9.6461 6.5313 5.4587 H 0 0 0 0 0 0 5.0021 0.4814 3.6541 H 0 0 0 0 0 0 6.5265 -0.3722 3.4429 H 0 0 0 0 0 0 5.1269 -1.4845 5.2016 H 0 0 0 0 0 0 6.6046 -0.8439 5.9194 H 0 0 0 0 0 0 5.0765 0.0144 6.1265 H 0 0 0 0 0 0 3.6693 7.4103 3.1384 H 0 0 0 0 0 0 1.3898 6.6137 3.6731 H 0 0 0 0 0 0 1.6438 3.7301 0.4872 H 0 0 0 0 0 0 3.9262 4.5148 -0.0462 H 0 0 0 0 0 0 0.5353 4.3439 4.5630 H 0 0 0 0 0 0 -1.6775 3.4859 5.2698 H 0 0 0 0 0 0 -3.5046 3.2349 3.5869 H 0 0 0 0 0 0 -3.0829 3.8705 1.2143 H 0 0 0 0 0 0 -1.0316 3.9384 -0.8693 N 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 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 16 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 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 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 54 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 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 34 37 2 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 M CHG 3 14 1 15 -1 63 -1 M END > ZINC01540856 > 60.6832 > 8.14049e-05 > 1 $$$$ ZINC01540857 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 8.3436 11.1371 -0.5236 C 0 0 0 0 0 0 7.3630 10.6793 0.5621 C 0 0 0 0 0 0 7.6644 9.2602 1.0657 C 0 0 0 0 0 0 6.6808 8.7976 2.1526 C 0 0 0 0 0 0 6.9693 7.3817 2.6350 C 0 0 0 0 0 0 6.2586 6.2724 2.1350 C 0 0 0 0 0 0 6.5014 5.0107 2.5351 N 0 0 0 0 0 0 7.4575 4.7916 3.4638 C 0 0 0 0 0 0 7.7509 3.4811 3.9448 C 0 0 0 0 0 0 8.7240 3.2994 4.9570 C 0 0 0 0 0 0 9.4315 4.3915 5.4860 C 0 0 0 0 0 0 9.1679 5.6846 5.0088 C 0 0 0 0 0 0 8.1880 5.8883 4.0121 C 0 0 0 0 0 0 7.9419 7.1757 3.5820 N 0 3 0 0 0 0 8.6040 8.1769 4.0642 O 0 5 0 0 0 0 7.0684 2.2655 3.4080 C 0 0 0 0 0 0 6.8208 2.0686 2.2181 O 0 0 0 0 0 0 6.7810 1.3757 4.3789 O 0 0 0 0 0 0 6.0866 0.1886 4.0367 C 0 0 0 0 0 0 5.2664 6.4348 1.2008 O 0 0 0 0 0 0 4.0110 5.9841 1.5225 C 0 0 0 0 0 0 3.2778 6.5807 2.5689 C 0 0 0 0 0 0 1.9877 6.1121 2.8840 C 0 0 0 0 0 0 1.4029 5.0490 2.1601 C 0 0 0 0 0 0 2.1454 4.4673 1.1079 C 0 0 0 0 0 0 3.4360 4.9308 0.7877 C 0 0 0 0 0 0 0.0581 4.5512 2.5200 C 0 0 0 0 0 0 -0.1852 4.2044 3.8704 C 0 0 0 0 0 0 -1.4315 3.7006 4.2859 C 0 0 0 0 0 0 -2.4613 3.5325 3.3460 C 0 0 0 0 0 0 -2.2340 3.8759 2.0011 C 0 0 0 0 0 0 -0.9912 4.3900 1.5702 C 0 0 0 0 0 0 -0.8553 4.7415 0.1433 C 0 0 0 0 0 0 -0.8312 4.5603 -1.9378 N 0 0 0 0 0 0 -0.6632 5.8542 -1.6137 N 0 0 0 0 0 0 -0.6891 6.0006 -0.2798 N 0 0 0 0 0 0 9.3688 11.1431 -0.1522 H 0 0 0 0 0 0 8.3048 10.4794 -1.3926 H 0 0 0 0 0 0 8.1063 12.1463 -0.8612 H 0 0 0 0 0 0 6.3462 10.7204 0.1684 H 0 0 0 0 0 0 7.3987 11.3792 1.3982 H 0 0 0 0 0 0 8.6807 9.2209 1.4614 H 0 0 0 0 0 0 7.6298 8.5620 0.2281 H 0 0 0 0 0 0 5.6591 8.8497 1.7759 H 0 0 0 0 0 0 6.7172 9.4764 3.0051 H 0 0 0 0 0 0 8.9457 2.3071 5.3246 H 0 0 0 0 0 0 10.1777 4.2393 6.2527 H 0 0 0 0 0 0 9.7132 6.5240 5.4156 H 0 0 0 0 0 0 5.9185 -0.4151 4.9282 H 0 0 0 0 0 0 5.1167 0.4212 3.5944 H 0 0 0 0 0 0 6.6596 -0.4056 3.3238 H 0 0 0 0 0 0 3.6976 7.4025 3.1275 H 0 0 0 0 0 0 1.4301 6.5832 3.6791 H 0 0 0 0 0 0 1.7081 3.6707 0.5215 H 0 0 0 0 0 0 3.9784 4.4786 -0.0288 H 0 0 0 0 0 0 0.6058 4.3167 4.5962 H 0 0 0 0 0 0 -1.5933 3.4391 5.3208 H 0 0 0 0 0 0 -3.4224 3.1439 3.6472 H 0 0 0 0 0 0 -3.0164 3.7556 1.2657 H 0 0 0 0 0 0 -0.9719 3.8238 -0.8253 N 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 14 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 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 46 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 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 19 49 1 0 0 0 19 50 1 0 0 0 19 51 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 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 36 2 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 M CHG 3 14 1 15 -1 60 -1 M END > ZINC01540857 > 59.5871 > 6.19151e-05 > 1 $$$$ ZINC01548247 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 2.7910 13.2154 -3.1722 C 0 0 0 0 0 0 3.1303 11.7263 -3.0440 C 0 0 0 0 0 0 3.8553 11.4019 -1.7288 C 0 0 0 0 0 0 4.1971 9.9034 -1.5951 C 0 0 0 0 0 0 4.9347 9.5206 -0.3050 C 0 0 0 0 0 0 5.1268 10.4148 0.6265 N 0 0 0 0 0 0 5.8126 9.9899 1.8586 N 0 0 0 0 0 0 6.2899 8.8040 1.9600 C 0 0 0 0 0 0 6.2019 7.7975 0.8254 C 0 0 0 0 0 0 6.8285 6.7329 0.8562 O 0 0 0 0 0 0 5.4208 8.1871 -0.2237 N 0 0 0 0 0 0 4.9852 7.1466 -1.1869 C 0 0 0 0 0 0 4.1645 6.0457 -0.5314 C 0 0 0 0 0 0 4.6628 4.7307 -0.4360 C 0 0 0 0 0 0 3.9405 3.7528 0.2749 C 0 0 0 0 0 0 2.7118 4.0657 0.8977 C 0 0 0 0 0 0 2.2027 5.3749 0.7540 C 0 0 0 0 0 0 2.9219 6.3593 0.0540 C 0 0 0 0 0 0 1.9893 3.0478 1.6885 C 0 0 0 0 0 0 1.7328 1.7895 1.0946 C 0 0 0 0 0 0 1.0353 0.7819 1.7863 C 0 0 0 0 0 0 0.5798 1.0230 3.0929 C 0 0 0 0 0 0 0.8319 2.2685 3.6963 C 0 0 0 0 0 0 1.5372 3.2870 3.0186 C 0 0 0 0 0 0 1.7672 4.5568 3.7374 C 0 0 0 0 0 0 1.3888 6.3592 4.7246 N 0 0 0 0 0 0 2.7139 6.1366 4.7233 N 0 0 0 0 0 0 2.9849 4.9772 4.1042 N 0 0 0 0 0 0 6.9643 8.3692 3.2517 C 0 0 0 0 0 0 5.9406 7.9690 4.3303 C 0 0 0 0 0 0 6.5947 7.4004 5.5788 C 0 0 0 0 0 0 6.2436 6.1095 6.0255 C 0 0 0 0 0 0 6.8399 5.5733 7.1827 C 0 0 0 0 0 0 7.7898 6.3256 7.9006 C 0 0 0 0 0 0 8.1373 7.6187 7.4631 C 0 0 0 0 0 0 7.5386 8.1567 6.3067 C 0 0 0 0 0 0 2.2759 13.4186 -4.1113 H 0 0 0 0 0 0 2.1407 13.5421 -2.3599 H 0 0 0 0 0 0 3.6917 13.8296 -3.1468 H 0 0 0 0 0 0 3.7488 11.4244 -3.8902 H 0 0 0 0 0 0 2.2110 11.1424 -3.1092 H 0 0 0 0 0 0 3.2304 11.7094 -0.8880 H 0 0 0 0 0 0 4.7703 11.9932 -1.6629 H 0 0 0 0 0 0 4.8079 9.6165 -2.4512 H 0 0 0 0 0 0 3.2649 9.3390 -1.6406 H 0 0 0 0 0 0 5.8812 6.7034 -1.6249 H 0 0 0 0 0 0 4.4129 7.4910 -2.0430 H 0 0 0 0 0 0 5.6265 4.4794 -0.8530 H 0 0 0 0 0 0 4.3565 2.7630 0.3862 H 0 0 0 0 0 0 1.2748 5.6435 1.2407 H 0 0 0 0 0 0 2.5283 7.3639 0.0168 H 0 0 0 0 0 0 2.0695 1.6022 0.0863 H 0 0 0 0 0 0 0.8471 -0.1699 1.3128 H 0 0 0 0 0 0 0.0401 0.2617 3.6356 H 0 0 0 0 0 0 0.4899 2.4696 4.7012 H 0 0 0 0 0 0 7.6367 7.5323 3.0623 H 0 0 0 0 0 0 7.5911 9.1853 3.6084 H 0 0 0 0 0 0 5.3262 8.8244 4.6143 H 0 0 0 0 0 0 5.2490 7.2272 3.9238 H 0 0 0 0 0 0 5.5006 5.5318 5.4881 H 0 0 0 0 0 0 6.5547 4.5867 7.5173 H 0 0 0 0 0 0 8.2416 5.9133 8.7901 H 0 0 0 0 0 0 8.8575 8.2013 8.0176 H 0 0 0 0 0 0 7.8003 9.1530 5.9835 H 0 0 0 0 0 0 0.7542 5.3510 4.1079 N 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 8 9 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 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 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 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 28 2 0 0 0 25 65 1 0 0 0 26 27 2 0 0 0 26 65 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC01548247 > 60.9363 > 9.47255e-05 > 1 $$$$ ZINC01548917 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.4145 4.0092 4.4380 C 0 0 0 0 0 0 -2.7136 5.0703 3.3983 C 0 0 0 0 0 0 -2.3662 6.4160 3.6167 C 0 0 0 0 0 0 -2.6453 7.3486 2.6096 C 0 0 0 0 0 0 -3.2642 6.8905 1.4327 C 0 0 0 0 0 0 -3.6165 5.6064 1.2194 N 0 0 0 0 0 0 -3.3388 4.7200 2.1859 C 0 0 0 0 0 0 -3.4924 8.0624 0.0824 S 0 0 0 0 0 0 -3.9669 9.3407 0.6375 O 0 0 0 0 0 0 -4.1740 7.4379 -1.0632 O 0 0 0 0 0 0 -1.8737 8.3689 -0.4171 N 0 0 0 0 0 0 -0.8057 7.5886 -0.1951 C 0 0 0 0 0 0 0.4076 8.1473 0.2343 C 0 0 0 0 0 0 1.4608 7.2455 0.4441 C 0 0 0 0 0 0 1.3015 5.9210 0.2769 N 0 0 0 0 0 0 0.1112 5.4854 -0.1267 C 0 0 0 0 0 0 -0.9308 6.2703 -0.3781 N 0 0 0 0 0 0 -0.0894 4.0242 -0.2544 C 0 0 0 0 0 0 -1.3397 3.4974 -0.6579 C 0 0 0 0 0 0 -1.5317 2.1072 -0.7597 C 0 0 0 0 0 0 -0.4781 1.2241 -0.4601 C 0 0 0 0 0 0 0.7819 1.7281 -0.0546 C 0 0 0 0 0 0 0.9599 3.1220 0.0413 C 0 0 0 0 0 0 1.8684 0.9417 0.2598 O 0 0 0 0 0 0 1.7210 -0.4707 0.1964 C 0 0 0 0 0 0 3.0508 -1.1228 0.5981 C 0 0 0 0 0 0 3.1274 -1.2606 2.0043 O 0 0 0 0 0 0 2.6845 7.7171 0.8730 O 0 0 0 0 0 0 3.7356 6.7756 1.0543 C 0 0 0 0 0 0 0.5672 9.4936 0.4441 O 0 0 0 0 0 0 0.0018 10.0113 1.5806 C 0 0 0 0 0 0 0.4934 9.6476 2.8511 C 0 0 0 0 0 0 -0.1017 10.1692 4.0145 C 0 0 0 0 0 0 -1.1872 11.0583 3.9066 C 0 0 0 0 0 0 -1.6740 11.4306 2.6382 C 0 0 0 0 0 0 -1.0784 10.9124 1.4617 C 0 0 0 0 0 0 -1.5043 11.2058 0.1835 O 0 0 0 0 0 0 -2.4953 12.2114 0.0218 C 0 0 0 0 0 0 -3.2511 3.3155 4.5302 H 0 0 0 0 0 0 -1.5294 3.4403 4.1505 H 0 0 0 0 0 0 -2.2344 4.4527 5.4178 H 0 0 0 0 0 0 -1.8832 6.7274 4.5317 H 0 0 0 0 0 0 -2.3861 8.3923 2.7114 H 0 0 0 0 0 0 -3.6166 3.6956 1.9851 H 0 0 0 0 0 0 -1.6482 9.3489 -0.3111 H 0 0 0 0 0 0 -2.1637 4.1602 -0.8874 H 0 0 0 0 0 0 -2.4921 1.7201 -1.0683 H 0 0 0 0 0 0 -0.6639 0.1649 -0.5490 H 0 0 0 0 0 0 1.9228 3.4977 0.3541 H 0 0 0 0 0 0 0.9088 -0.8244 0.8340 H 0 0 0 0 0 0 1.4874 -0.7508 -0.8320 H 0 0 0 0 0 0 3.1188 -2.1193 0.1600 H 0 0 0 0 0 0 3.8954 -0.5459 0.2186 H 0 0 0 0 0 0 4.0010 -1.5352 2.2383 H 0 0 0 0 0 0 3.9647 6.2521 0.1248 H 0 0 0 0 0 0 4.6378 7.2963 1.3736 H 0 0 0 0 0 0 3.4847 6.0425 1.8223 H 0 0 0 0 0 0 1.3305 8.9700 2.9309 H 0 0 0 0 0 0 0.2769 9.8907 4.9875 H 0 0 0 0 0 0 -1.6472 11.4601 4.7981 H 0 0 0 0 0 0 -2.5115 12.1099 2.5929 H 0 0 0 0 0 0 -3.4398 11.9286 0.4874 H 0 0 0 0 0 0 -2.1639 13.1656 0.4332 H 0 0 0 0 0 0 -2.6870 12.3584 -1.0410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 44 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 45 1 0 0 0 12 17 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 28 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 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 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC01548917 > -145.37 > 0.000112667 > 1 $$$$ ZINC01550208 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.3329 -1.2032 6.1991 C 0 0 0 0 0 0 -3.1013 -2.4137 5.6283 C 0 0 0 0 0 0 -4.1927 -2.8448 6.6395 C 0 0 0 0 0 0 -2.1216 -3.5859 5.3954 C 0 0 0 0 0 0 -1.5226 -3.9565 6.5277 F 0 0 0 0 0 0 -3.6894 -2.0079 4.2558 C 0 0 0 0 0 0 -2.9187 -1.6968 3.3430 O 0 0 0 0 0 0 -5.0251 -2.0428 4.1104 N 0 0 0 0 0 0 -5.7580 -1.7142 2.9462 C 0 0 0 0 0 0 -6.7671 -2.5951 2.5067 C 0 0 0 0 0 0 -7.4805 -2.3169 1.3255 C 0 0 0 0 0 0 -7.2018 -1.1481 0.5869 C 0 0 0 0 0 0 -6.2642 -0.2181 1.0816 C 0 0 0 0 0 0 -5.5311 -0.5076 2.2482 C 0 0 0 0 0 0 -7.7743 -0.9430 -0.6100 N 0 0 0 0 0 0 -7.5952 -1.9164 -2.0339 S 0 0 0 0 0 0 -8.9417 -2.4420 -2.2978 O 0 0 0 0 0 0 -6.9221 -1.0443 -3.0068 O 0 0 0 0 0 0 -6.4969 -3.2751 -1.5547 C 0 0 0 0 0 0 -7.0586 -4.5692 -1.5394 C 0 0 0 0 0 0 -6.3144 -5.6653 -1.0670 C 0 0 0 0 0 0 -5.0119 -5.4671 -0.5757 C 0 0 0 0 0 0 -4.4383 -4.1789 -0.5814 C 0 0 0 0 0 0 -5.1588 -3.0739 -1.1116 C 0 0 0 0 0 0 -4.5284 -1.8067 -1.1325 C 0 0 0 0 0 0 -3.2575 -1.6214 -0.5618 C 0 0 0 0 0 0 -2.5818 -2.7075 0.0228 C 0 0 0 0 0 0 -3.1570 -3.9928 -0.0208 C 0 0 0 0 0 0 -1.2565 -2.4788 0.7110 C 0 0 0 0 0 0 -0.1573 -2.3945 -0.2320 N 0 0 0 0 0 0 1.1260 -2.1068 0.0543 C 0 0 0 0 0 0 1.5806 -1.8120 1.3608 C 0 0 0 0 0 0 2.9434 -1.5174 1.5756 C 0 0 0 0 0 0 3.8301 -1.5231 0.4813 C 0 0 0 0 0 0 3.3343 -1.8217 -0.8012 C 0 0 0 0 0 0 -2.9918 -0.3464 6.3474 H 0 0 0 0 0 0 -1.8833 -1.4374 7.1648 H 0 0 0 0 0 0 -1.5275 -0.8846 5.5362 H 0 0 0 0 0 0 -4.7517 -3.7153 6.2932 H 0 0 0 0 0 0 -3.7474 -3.1191 7.5970 H 0 0 0 0 0 0 -4.9012 -2.0407 6.8444 H 0 0 0 0 0 0 -2.6328 -4.4653 5.0013 H 0 0 0 0 0 0 -1.3302 -3.3207 4.6939 H 0 0 0 0 0 0 -5.5481 -2.4191 4.8867 H 0 0 0 0 0 0 -6.9759 -3.5087 3.0441 H 0 0 0 0 0 0 -8.2200 -3.0211 0.9702 H 0 0 0 0 0 0 -6.0518 0.6913 0.5384 H 0 0 0 0 0 0 -4.7832 0.1919 2.5926 H 0 0 0 0 0 0 -7.8891 0.0231 -0.8709 H 0 0 0 0 0 0 -8.0748 -4.7171 -1.8769 H 0 0 0 0 0 0 -6.7551 -6.6524 -1.0573 H 0 0 0 0 0 0 -4.4634 -6.3116 -0.1832 H 0 0 0 0 0 0 -5.0249 -0.9390 -1.5376 H 0 0 0 0 0 0 -2.8301 -0.6287 -0.5416 H 0 0 0 0 0 0 -2.6376 -4.8346 0.4146 H 0 0 0 0 0 0 -1.3187 -1.5510 1.2820 H 0 0 0 0 0 0 -1.0723 -3.2806 1.4274 H 0 0 0 0 0 0 -0.4314 -2.5647 -1.1885 H 0 0 0 0 0 0 0.9075 -1.8006 2.2073 H 0 0 0 0 0 0 3.3052 -1.2881 2.5686 H 0 0 0 0 0 0 4.8807 -1.2991 0.6246 H 0 0 0 0 0 0 3.9519 -1.8452 -1.6926 H 0 0 0 0 0 0 2.0187 -2.0982 -0.9627 N 0 3 0 0 0 0 1.7115 -2.3077 -1.9155 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 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 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 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 35 63 2 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC01550208 > 18.0137 > 8.67646e-05 > 1 $$$$ ZINC01552276 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 0.6539 11.2971 -1.6866 C 0 0 0 0 0 0 1.5941 10.0889 -1.6136 C 0 0 0 0 0 0 2.6839 10.2561 -0.5440 C 0 0 0 0 0 0 3.6252 9.0401 -0.4704 C 0 0 0 0 0 0 4.7297 9.1797 0.5745 C 0 0 0 0 0 0 4.7341 9.9737 1.5862 N 0 0 0 0 0 0 5.9498 9.7147 2.1518 N 0 0 0 0 0 0 6.6531 8.7744 1.4859 C 0 0 0 0 0 0 7.7769 8.3348 1.7193 O 0 0 0 0 0 0 5.8688 8.4101 0.4742 N 0 0 0 0 0 0 6.1160 7.3577 -0.5194 C 0 0 0 0 0 0 5.0816 6.2402 -0.5225 C 0 0 0 0 0 0 4.5652 5.7645 -1.7438 C 0 0 0 0 0 0 3.5717 4.7666 -1.7522 C 0 0 0 0 0 0 3.0710 4.2212 -0.5481 C 0 0 0 0 0 0 3.6162 4.6895 0.6686 C 0 0 0 0 0 0 4.6164 5.6803 0.6855 C 0 0 0 0 0 0 1.9809 3.2187 -0.5792 C 0 0 0 0 0 0 0.8561 3.4889 -1.3964 C 0 0 0 0 0 0 -0.2339 2.6023 -1.4682 C 0 0 0 0 0 0 -0.2177 1.4195 -0.7122 C 0 0 0 0 0 0 0.8912 1.1368 0.1046 C 0 0 0 0 0 0 1.9956 2.0138 0.1825 C 0 0 0 0 0 0 3.1121 1.6135 1.0595 C 0 0 0 0 0 0 4.1717 1.0731 2.7766 N 0 0 0 0 0 0 4.9738 0.9257 1.7077 N 0 0 0 0 0 0 4.3110 1.2530 0.5872 N 0 0 0 0 0 0 6.2905 10.4487 3.3812 C 0 0 2 0 0 0 5.3987 10.3862 4.0071 H 0 0 0 0 0 0 6.4724 11.9586 3.0857 C 0 0 0 0 0 0 7.3696 12.2203 2.0161 O 0 0 0 0 0 0 7.4015 9.8521 4.2530 C 0 0 0 0 0 0 8.7628 10.1826 4.0606 C 0 0 0 0 0 0 9.7593 9.6122 4.8760 C 0 0 0 0 0 0 9.4061 8.7017 5.8895 C 0 0 0 0 0 0 8.0552 8.3573 6.0817 C 0 0 0 0 0 0 7.0593 8.9283 5.2661 C 0 0 0 0 0 0 -0.1089 11.1497 -2.4516 H 0 0 0 0 0 0 0.1434 11.4571 -0.7364 H 0 0 0 0 0 0 1.1996 12.2085 -1.9326 H 0 0 0 0 0 0 2.0565 9.9325 -2.5892 H 0 0 0 0 0 0 1.0105 9.1910 -1.4037 H 0 0 0 0 0 0 2.2135 10.4120 0.4284 H 0 0 0 0 0 0 3.2662 11.1549 -0.7530 H 0 0 0 0 0 0 4.0680 8.8700 -1.4512 H 0 0 0 0 0 0 3.0415 8.1504 -0.2305 H 0 0 0 0 0 0 7.0885 6.8972 -0.3341 H 0 0 0 0 0 0 6.1880 7.8134 -1.5069 H 0 0 0 0 0 0 4.9229 6.1624 -2.6813 H 0 0 0 0 0 0 3.1897 4.4091 -2.6964 H 0 0 0 0 0 0 3.2755 4.2694 1.6054 H 0 0 0 0 0 0 5.0203 5.9988 1.6353 H 0 0 0 0 0 0 0.8247 4.4026 -1.9700 H 0 0 0 0 0 0 -1.0808 2.8330 -2.0968 H 0 0 0 0 0 0 -1.0469 0.7294 -0.7526 H 0 0 0 0 0 0 0.9203 0.2308 0.6928 H 0 0 0 0 0 0 5.5079 12.3857 2.8077 H 0 0 0 0 0 0 6.7943 12.4855 3.9849 H 0 0 0 0 0 0 7.4091 13.1526 1.8730 H 0 0 0 0 0 0 9.0561 10.8531 3.2673 H 0 0 0 0 0 0 10.7968 9.8604 4.7092 H 0 0 0 0 0 0 10.1714 8.2531 6.5055 H 0 0 0 0 0 0 7.7827 7.6429 6.8449 H 0 0 0 0 0 0 6.0287 8.6400 5.4144 H 0 0 0 0 0 0 2.9615 1.4999 2.3857 N 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 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 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 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 18 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 27 2 0 0 0 24 65 1 0 0 0 25 26 2 0 0 0 25 65 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 32 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC01552276 > 28_S_7_30_32_29 > 52.8312 > 5.2216e-05 > 1 > 28_S_7_30_32_29 $$$$ ZINC01552277 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 2.9712 0.9513 -0.5097 C 0 0 0 0 0 0 2.0977 -0.2282 -0.0690 C 0 0 0 0 0 0 0.6234 0.1642 0.1081 C 0 0 0 0 0 0 -0.2442 -1.0219 0.5650 C 0 0 0 0 0 0 -1.7215 -0.6764 0.7344 C 0 0 0 0 0 0 -2.2317 0.4990 0.8653 N 0 0 0 0 0 0 -3.5590 0.2300 0.9952 N 0 0 0 0 0 0 -3.8427 -1.0854 0.9138 C 0 0 0 0 0 0 -4.9435 -1.6356 0.9351 O 0 0 0 0 0 0 -2.6686 -1.6839 0.7424 N 0 0 0 0 0 0 -2.4099 -3.1232 0.6091 C 0 0 0 0 0 0 -1.5153 -3.6941 1.6975 C 0 0 0 0 0 0 -1.6518 -3.2684 3.0353 C 0 0 0 0 0 0 -0.7127 -3.6709 4.0005 C 0 0 0 0 0 0 0.3663 -4.5104 3.6529 C 0 0 0 0 0 0 0.4493 -4.9972 2.3315 C 0 0 0 0 0 0 -0.4832 -4.5920 1.3575 C 0 0 0 0 0 0 1.4122 -4.8304 4.6393 C 0 0 0 0 0 0 1.6228 -6.1790 5.0052 C 0 0 0 0 0 0 2.5968 -6.5282 5.9594 C 0 0 0 0 0 0 3.3744 -5.5234 6.5606 C 0 0 0 0 0 0 3.1762 -4.1785 6.1961 C 0 0 0 0 0 0 2.2098 -3.8133 5.2341 C 0 0 0 0 0 0 2.0720 -2.3839 4.8839 C 0 0 0 0 0 0 1.7020 -0.3349 5.0625 N 0 0 0 0 0 0 2.0971 -0.5941 3.8044 N 0 0 0 0 0 0 2.3544 -1.9038 3.6652 N 0 0 0 0 0 0 -4.4438 1.3634 1.2860 C 0 0 0 0 0 0 -5.7310 1.0456 2.0326 C 0 0 0 0 0 0 -6.9810 1.1511 1.3866 C 0 0 0 0 0 0 -8.1665 0.8565 2.0884 C 0 0 0 0 0 0 -8.1066 0.4562 3.4376 C 0 0 0 0 0 0 -6.8604 0.3490 4.0848 C 0 0 0 0 0 0 -5.6752 0.6436 3.3839 C 0 0 0 0 0 0 4.0110 0.6418 -0.6166 H 0 0 0 0 0 0 2.6397 1.3580 -1.4648 H 0 0 0 0 0 0 2.9413 1.7524 0.2299 H 0 0 0 0 0 0 2.4807 -0.6233 0.8749 H 0 0 0 0 0 0 2.1834 -1.0373 -0.7945 H 0 0 0 0 0 0 0.2349 0.5700 -0.8264 H 0 0 0 0 0 0 0.5570 0.9627 0.8499 H 0 0 0 0 0 0 -0.1323 -1.8437 -0.1404 H 0 0 0 0 0 0 0.1347 -1.3793 1.5253 H 0 0 0 0 0 0 -3.3516 -3.6741 0.6336 H 0 0 0 0 0 0 -1.9773 -3.3120 -0.3736 H 0 0 0 0 0 0 -2.4306 -2.5776 3.3221 H 0 0 0 0 0 0 -0.7752 -3.2727 5.0038 H 0 0 0 0 0 0 1.2752 -5.6332 2.0513 H 0 0 0 0 0 0 -0.3614 -4.9268 0.3387 H 0 0 0 0 0 0 1.0179 -6.9498 4.5521 H 0 0 0 0 0 0 2.7417 -7.5627 6.2320 H 0 0 0 0 0 0 4.1221 -5.7760 7.2973 H 0 0 0 0 0 0 3.7681 -3.3944 6.6458 H 0 0 0 0 0 0 -3.8965 2.1027 1.8733 H 0 0 0 0 0 0 -4.6855 1.8495 0.3407 H 0 0 0 0 0 0 -7.0337 1.4472 0.3494 H 0 0 0 0 0 0 -9.1209 0.9307 1.5889 H 0 0 0 0 0 0 -9.0145 0.2243 3.9743 H 0 0 0 0 0 0 -6.8096 0.0351 5.1171 H 0 0 0 0 0 0 -4.7196 0.5540 3.8817 H 0 0 0 0 0 0 1.6896 -1.4675 5.7825 N 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 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 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 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 18 1 0 0 0 16 17 1 0 0 0 16 48 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 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 24 27 2 0 0 0 24 61 1 0 0 0 25 26 2 0 0 0 25 61 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC01552277 > 37.9494 > 0.00010265 > 1 $$$$ ZINC01552278 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 10.1966 6.3479 6.2447 C 0 0 0 0 0 0 9.5457 5.9973 4.9022 C 0 0 0 0 0 0 8.5516 7.0706 4.4340 C 0 0 0 0 0 0 7.8956 6.7186 3.0860 C 0 0 0 0 0 0 6.9019 7.7653 2.5909 C 0 0 0 0 0 0 6.4979 8.8072 3.2286 N 0 0 0 0 0 0 5.6191 9.3576 2.3496 N 0 0 0 0 0 0 5.5432 8.6820 1.1863 C 0 0 0 0 0 0 4.8812 8.9619 0.1880 O 0 0 0 0 0 0 6.3638 7.6419 1.3271 N 0 0 0 0 0 0 6.3704 6.4107 0.5270 C 0 0 0 0 0 0 5.0255 5.7052 0.5303 C 0 0 0 0 0 0 4.0771 5.9508 -0.4813 C 0 0 0 0 0 0 2.8179 5.3225 -0.4363 C 0 0 0 0 0 0 2.4733 4.4432 0.6165 C 0 0 0 0 0 0 3.4428 4.1990 1.6155 C 0 0 0 0 0 0 4.7041 4.8197 1.5764 C 0 0 0 0 0 0 1.1172 3.8477 0.6830 C 0 0 0 0 0 0 0.0112 4.6946 0.4243 C 0 0 0 0 0 0 -1.3121 4.2222 0.4889 C 0 0 0 0 0 0 -1.5549 2.8804 0.8214 C 0 0 0 0 0 0 -0.4693 2.0270 1.0858 C 0 0 0 0 0 0 0.8653 2.4846 1.0204 C 0 0 0 0 0 0 1.9253 1.5028 1.3208 C 0 0 0 0 0 0 3.1019 0.1354 2.3750 N 0 0 0 0 0 0 3.5271 0.1813 1.1005 N 0 0 0 0 0 0 2.7784 1.0453 0.3969 N 0 0 0 0 0 0 4.7715 10.4521 2.8410 C 0 0 0 0 0 0 3.3977 10.6103 2.1807 C 0 0 0 0 0 0 3.2004 11.7519 1.3704 C 0 0 0 0 0 0 1.9850 11.9628 0.6978 C 0 0 0 0 0 0 0.9469 11.0276 0.8264 C 0 0 0 0 0 0 1.1265 9.8870 1.6294 C 0 0 0 0 0 0 2.3425 9.6540 2.3229 C 0 0 0 0 0 0 2.4576 8.4187 3.1739 C 0 0 0 0 0 0 3.2759 8.2724 4.0832 O 0 0 0 0 0 0 1.5485 7.4775 2.8566 O 0 0 0 0 0 0 1.5323 6.2544 3.5739 C 0 0 0 0 0 0 10.8940 5.5687 6.5536 H 0 0 0 0 0 0 10.7506 7.2850 6.1835 H 0 0 0 0 0 0 9.4473 6.4515 7.0304 H 0 0 0 0 0 0 9.0338 5.0377 4.9918 H 0 0 0 0 0 0 10.3236 5.8611 4.1497 H 0 0 0 0 0 0 9.0638 8.0306 4.3518 H 0 0 0 0 0 0 7.7765 7.1994 5.1920 H 0 0 0 0 0 0 7.3739 5.7662 3.1846 H 0 0 0 0 0 0 8.6711 6.5834 2.3318 H 0 0 0 0 0 0 7.1423 5.7033 0.8262 H 0 0 0 0 0 0 6.6137 6.6836 -0.5008 H 0 0 0 0 0 0 4.3019 6.6373 -1.2846 H 0 0 0 0 0 0 2.1047 5.5249 -1.2206 H 0 0 0 0 0 0 3.2217 3.5210 2.4281 H 0 0 0 0 0 0 5.4153 4.6027 2.3585 H 0 0 0 0 0 0 0.1820 5.7339 0.1862 H 0 0 0 0 0 0 -2.1363 4.8903 0.2886 H 0 0 0 0 0 0 -2.5644 2.5020 0.8779 H 0 0 0 0 0 0 -0.6391 0.9924 1.3473 H 0 0 0 0 0 0 4.6350 10.3692 3.9198 H 0 0 0 0 0 0 5.3409 11.3715 2.7049 H 0 0 0 0 0 0 3.9958 12.4712 1.2435 H 0 0 0 0 0 0 1.8549 12.8349 0.0743 H 0 0 0 0 0 0 0.0131 11.1790 0.3052 H 0 0 0 0 0 0 0.3056 9.1889 1.7061 H 0 0 0 0 0 0 2.5186 5.7900 3.5822 H 0 0 0 0 0 0 1.2217 6.4184 4.6060 H 0 0 0 0 0 0 0.8324 5.5578 3.1131 H 0 0 0 0 0 0 2.0625 0.9671 2.5411 N 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 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 11 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 52 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 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 24 27 2 0 0 0 24 67 1 0 0 0 25 26 2 0 0 0 25 67 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 M CHG 1 67 -1 M END > ZINC01552278 > 37.4069 > 7.84593e-05 > 1 $$$$ ZINC01552282 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 2.7352 8.6925 -2.3174 C 0 0 0 0 0 0 4.1676 8.2602 -1.9884 C 0 0 0 0 0 0 4.4812 8.3780 -0.4914 C 0 0 0 0 0 0 5.9403 8.0233 -0.1590 C 0 0 0 0 0 0 6.2319 8.1751 1.3287 C 0 0 0 0 0 0 6.2200 9.2848 1.9786 N 0 0 0 0 0 0 6.4650 8.8805 3.2552 N 0 0 0 0 0 0 6.6662 7.5507 3.3531 C 0 0 0 0 0 0 6.9790 6.9097 4.3580 O 0 0 0 0 0 0 6.5189 7.0800 2.1179 N 0 0 0 0 0 0 6.5527 5.6820 1.6798 C 0 0 0 0 0 0 5.1969 5.1094 1.2889 C 0 0 0 0 0 0 4.0155 5.4822 1.9650 C 0 0 0 0 0 0 2.7706 4.9732 1.5477 C 0 0 0 0 0 0 2.6738 4.0726 0.4624 C 0 0 0 0 0 0 3.8670 3.6900 -0.1891 C 0 0 0 0 0 0 5.1136 4.2030 0.2140 C 0 0 0 0 0 0 1.3598 3.5260 0.0534 C 0 0 0 0 0 0 0.5066 3.0204 1.0640 C 0 0 0 0 0 0 -0.7489 2.4643 0.7581 C 0 0 0 0 0 0 -1.1740 2.4017 -0.5785 C 0 0 0 0 0 0 -0.3384 2.9001 -1.5938 C 0 0 0 0 0 0 0.9218 3.4670 -1.3023 C 0 0 0 0 0 0 1.7109 3.9756 -2.4411 C 0 0 0 0 0 0 2.7905 4.0176 -4.2301 N 0 0 0 0 0 0 2.6066 5.2794 -3.8055 N 0 0 0 0 0 0 1.9019 5.2811 -2.6630 N 0 0 0 0 0 0 6.2601 9.7271 4.3754 C 0 0 0 0 0 0 7.3873 10.1624 5.1057 C 0 0 0 0 0 0 7.2393 11.0690 6.1718 C 0 0 0 0 0 0 5.9627 11.5542 6.5099 C 0 0 0 0 0 0 4.8332 11.1278 5.7848 C 0 0 0 0 0 0 4.9652 10.2134 4.7147 C 0 0 0 0 0 0 3.7291 9.7414 3.9994 C 0 0 0 0 0 0 3.4835 8.5447 3.8617 O 0 0 0 0 0 0 2.9487 10.7089 3.5073 N 0 0 0 0 0 0 1.7653 10.4453 2.7004 C 0 0 0 0 0 0 2.5589 9.7382 -2.0686 H 0 0 0 0 0 0 2.5284 8.5532 -3.3792 H 0 0 0 0 0 0 2.0132 8.0825 -1.7725 H 0 0 0 0 0 0 4.8681 8.8575 -2.5717 H 0 0 0 0 0 0 4.3019 7.2239 -2.3074 H 0 0 0 0 0 0 3.8095 7.7187 0.0620 H 0 0 0 0 0 0 4.2629 9.3923 -0.1546 H 0 0 0 0 0 0 6.6120 8.6835 -0.7073 H 0 0 0 0 0 0 6.1551 7.0172 -0.5137 H 0 0 0 0 0 0 6.9484 5.0589 2.4837 H 0 0 0 0 0 0 7.2594 5.5792 0.8558 H 0 0 0 0 0 0 4.0451 6.1731 2.7949 H 0 0 0 0 0 0 1.8759 5.2906 2.0617 H 0 0 0 0 0 0 3.8242 3.0118 -1.0304 H 0 0 0 0 0 0 5.9981 3.9066 -0.3297 H 0 0 0 0 0 0 0.8302 3.0492 2.0935 H 0 0 0 0 0 0 -1.3791 2.0823 1.5471 H 0 0 0 0 0 0 -2.1329 1.9748 -0.8309 H 0 0 0 0 0 0 -0.6503 2.8608 -2.6275 H 0 0 0 0 0 0 8.3711 9.8019 4.8421 H 0 0 0 0 0 0 8.1072 11.3918 6.7276 H 0 0 0 0 0 0 5.8486 12.2459 7.3320 H 0 0 0 0 0 0 3.8545 11.4876 6.0680 H 0 0 0 0 0 0 3.2594 11.6601 3.6214 H 0 0 0 0 0 0 2.0310 9.8843 1.8019 H 0 0 0 0 0 0 1.0365 9.8585 3.2617 H 0 0 0 0 0 0 1.2942 11.3786 2.3933 H 0 0 0 0 0 0 2.2077 3.1589 -3.3797 N 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 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 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 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 18 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 27 2 0 0 0 24 65 1 0 0 0 25 26 2 0 0 0 25 65 1 0 0 0 26 27 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC01552282 > 53.6812 > 0.000135088 > 1 $$$$ ZINC01552333 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 2.0004 0.4123 -0.9872 C 0 0 0 0 0 0 0.9804 0.8100 0.0853 C 0 0 0 0 0 0 0.6801 2.3168 0.0808 C 0 0 0 0 0 0 -0.3451 2.7151 1.1631 C 0 0 0 0 0 0 -0.6717 4.2163 1.2311 C 0 0 0 0 0 0 -0.1508 5.0198 0.3498 N 0 0 0 0 0 0 -0.4405 6.3841 0.4307 C 0 0 0 0 0 0 0.1224 7.2647 -0.5127 C 0 0 0 0 0 0 -0.1510 8.6448 -0.4521 C 0 0 0 0 0 0 -0.9959 9.1655 0.5595 C 0 0 0 0 0 0 -1.5538 8.2788 1.5008 C 0 0 0 0 0 0 -1.2813 6.8955 1.4404 C 0 0 0 0 0 0 -1.8736 5.9371 2.4333 C 0 0 0 0 0 0 -2.6231 6.3650 3.3150 O 0 0 0 0 0 0 -1.5502 4.6243 2.2775 N 0 0 0 0 0 0 -2.0998 3.6287 3.2284 C 0 0 0 0 0 0 -1.1777 3.2923 4.3937 C 0 0 0 0 0 0 -0.8138 1.9517 4.6325 C 0 0 0 0 0 0 0.0401 1.6248 5.7012 C 0 0 0 0 0 0 0.5263 2.6182 6.5797 C 0 0 0 0 0 0 0.1409 3.9574 6.3409 C 0 0 0 0 0 0 -0.6976 4.2956 5.2606 C 0 0 0 0 0 0 1.4297 2.2843 7.7058 C 0 0 0 0 0 0 2.5836 3.0841 7.8918 C 0 0 0 0 0 0 3.5028 2.8239 8.9246 C 0 0 0 0 0 0 3.2820 1.7454 9.7956 C 0 0 0 0 0 0 2.1416 0.9409 9.6243 C 0 0 0 0 0 0 1.2060 1.1927 8.5967 C 0 0 0 0 0 0 0.0394 0.2917 8.5138 C 0 0 0 0 0 0 -1.0950 -1.4476 8.2791 N 0 0 0 0 0 0 -1.9165 -0.4355 8.6074 N 0 0 0 0 0 0 -1.2100 0.6932 8.7773 N 0 0 0 0 0 0 -1.3175 10.4982 0.6930 O 0 0 0 0 0 0 -0.8050 11.4139 -0.2645 C 0 0 0 0 0 0 -1.3382 12.8040 0.0940 C 0 0 0 0 0 0 -0.6361 13.2872 1.2190 O 0 0 0 0 0 0 1.6404 0.6581 -1.9866 H 0 0 0 0 0 0 2.9510 0.9249 -0.8364 H 0 0 0 0 0 0 2.1948 -0.6603 -0.9584 H 0 0 0 0 0 0 1.3571 0.5136 1.0658 H 0 0 0 0 0 0 0.0578 0.2490 -0.0700 H 0 0 0 0 0 0 1.6091 2.8677 0.2381 H 0 0 0 0 0 0 0.3092 2.6081 -0.9033 H 0 0 0 0 0 0 -1.2621 2.1566 0.9781 H 0 0 0 0 0 0 0.0528 2.3946 2.1240 H 0 0 0 0 0 0 0.7703 6.8809 -1.2874 H 0 0 0 0 0 0 0.3042 9.2812 -1.1945 H 0 0 0 0 0 0 -2.1992 8.6650 2.2772 H 0 0 0 0 0 0 -3.0313 3.9874 3.6703 H 0 0 0 0 0 0 -2.4183 2.7184 2.7234 H 0 0 0 0 0 0 -1.1873 1.1540 4.0078 H 0 0 0 0 0 0 0.2984 0.5878 5.8676 H 0 0 0 0 0 0 0.4788 4.7358 7.0082 H 0 0 0 0 0 0 -0.9864 5.3268 5.1240 H 0 0 0 0 0 0 2.7731 3.9069 7.2194 H 0 0 0 0 0 0 4.3762 3.4474 9.0432 H 0 0 0 0 0 0 3.9790 1.5297 10.5913 H 0 0 0 0 0 0 1.9572 0.1065 10.2855 H 0 0 0 0 0 0 0.2864 11.4111 -0.2834 H 0 0 0 0 0 0 -1.1629 11.1379 -1.2578 H 0 0 0 0 0 0 -1.1807 13.4952 -0.7347 H 0 0 0 0 0 0 -2.4101 12.7731 0.2946 H 0 0 0 0 0 0 -0.7017 12.6259 1.8956 H 0 0 0 0 0 0 0.1721 -1.0100 8.2257 N 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 15 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 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 48 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 49 1 0 0 0 16 50 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 52 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 29 32 2 0 0 0 29 64 1 0 0 0 30 31 2 0 0 0 30 64 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC01552333 > 29.5641 > 7.07232e-05 > 1 $$$$ ZINC01552337 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 7.4836 5.0567 6.3748 C 0 0 0 0 0 0 7.2753 5.0094 4.8571 C 0 0 0 0 0 0 6.8320 6.3634 4.2822 C 0 0 0 0 0 0 6.6205 6.3128 2.7545 C 0 0 0 0 0 0 6.1503 7.6308 2.1163 C 0 0 0 0 0 0 6.0408 8.6884 2.8610 N 0 0 0 0 0 0 5.5997 9.8799 2.2835 C 0 0 0 0 0 0 5.4759 11.0018 3.1236 C 0 0 0 0 0 0 5.0320 12.2272 2.6061 C 0 0 0 0 0 0 4.7079 12.3332 1.2438 C 0 0 0 0 0 0 4.8213 11.2198 0.3760 C 0 0 0 0 0 0 5.2788 9.9727 0.9055 C 0 0 0 0 0 0 5.4496 8.7176 0.0731 C 0 0 0 0 0 0 5.2228 8.7334 -1.1380 O 0 0 0 0 0 0 5.8748 7.5981 0.7215 N 0 0 0 0 0 0 6.0123 6.3295 -0.0368 C 0 0 0 0 0 0 4.7864 5.4263 0.0220 C 0 0 0 0 0 0 3.5278 5.8706 -0.4332 C 0 0 0 0 0 0 2.4116 5.0128 -0.3819 C 0 0 0 0 0 0 2.5180 3.6988 0.1292 C 0 0 0 0 0 0 3.7845 3.2685 0.5830 C 0 0 0 0 0 0 4.9083 4.1114 0.5150 C 0 0 0 0 0 0 1.3266 2.8202 0.2014 C 0 0 0 0 0 0 0.1254 3.3706 0.7114 C 0 0 0 0 0 0 -1.0464 2.6013 0.8313 C 0 0 0 0 0 0 -1.0347 1.2526 0.4422 C 0 0 0 0 0 0 0.1498 0.6901 -0.0651 C 0 0 0 0 0 0 1.3326 1.4504 -0.1980 C 0 0 0 0 0 0 2.5155 0.7612 -0.7505 C 0 0 0 0 0 0 4.0943 -0.5939 -0.9464 N 0 0 0 0 0 0 4.0526 0.1842 -2.0419 N 0 0 0 0 0 0 3.0369 1.0568 -1.9473 N 0 0 0 0 0 0 4.4529 11.3977 -1.0998 C 0 0 0 0 0 0 3.9663 12.6947 -1.4179 O 0 0 0 0 0 0 3.7080 13.0037 -2.6924 C 0 0 0 0 0 0 3.8633 12.2672 -3.6638 O 0 0 0 0 0 0 3.1821 14.4213 -2.8495 C 0 0 0 0 0 0 8.2524 5.7806 6.6465 H 0 0 0 0 0 0 6.5635 5.3334 6.8904 H 0 0 0 0 0 0 7.7950 4.0829 6.7538 H 0 0 0 0 0 0 6.5295 4.2483 4.6212 H 0 0 0 0 0 0 8.2011 4.6893 4.3769 H 0 0 0 0 0 0 7.5785 7.1211 4.5262 H 0 0 0 0 0 0 5.9051 6.6728 4.7687 H 0 0 0 0 0 0 5.8835 5.5382 2.5530 H 0 0 0 0 0 0 7.5611 6.0080 2.2966 H 0 0 0 0 0 0 5.7211 10.9214 4.1732 H 0 0 0 0 0 0 4.9377 13.0856 3.2548 H 0 0 0 0 0 0 4.3677 13.2896 0.8752 H 0 0 0 0 0 0 6.9030 5.7740 0.2507 H 0 0 0 0 0 0 6.1980 6.5241 -1.0947 H 0 0 0 0 0 0 3.4097 6.8595 -0.8495 H 0 0 0 0 0 0 1.4620 5.3627 -0.7577 H 0 0 0 0 0 0 3.9066 2.2624 0.9606 H 0 0 0 0 0 0 5.8625 3.7256 0.8417 H 0 0 0 0 0 0 0.1069 4.4020 1.0289 H 0 0 0 0 0 0 -1.9483 3.0447 1.2257 H 0 0 0 0 0 0 -1.9241 0.6471 0.5306 H 0 0 0 0 0 0 0.1760 -0.3467 -0.3683 H 0 0 0 0 0 0 5.3348 11.1897 -1.7079 H 0 0 0 0 0 0 3.6860 10.6692 -1.3668 H 0 0 0 0 0 0 3.9202 15.1379 -2.4909 H 0 0 0 0 0 0 2.9720 14.6311 -3.8980 H 0 0 0 0 0 0 2.2631 14.5463 -2.2778 H 0 0 0 0 0 0 3.1069 -0.2529 -0.1047 N 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 15 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 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 33 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 50 1 0 0 0 16 51 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 55 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 29 32 2 0 0 0 29 65 1 0 0 0 30 31 2 0 0 0 30 65 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC01552337 > 21.6692 > 5.19424e-05 > 1 $$$$ ZINC01552964 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -0.9378 0.7071 -1.7315 C 0 0 0 0 0 0 0.2604 0.2447 -0.9534 C 0 0 0 0 0 0 0.6194 -1.0616 -0.6023 C 0 0 0 0 0 0 1.8619 -0.9199 0.0958 C 0 0 0 0 0 0 2.7261 -1.8824 0.6923 C 0 0 0 0 0 0 3.9080 -1.4809 1.3433 C 0 0 0 0 0 0 4.2034 -0.1122 1.3857 C 0 0 0 0 0 0 3.3621 0.8317 0.8029 C 0 0 0 0 0 0 2.1861 0.4571 0.1576 C 0 0 0 0 0 0 1.2092 1.1766 -0.4692 N 0 0 0 0 0 0 1.1635 2.6295 -0.6029 C 0 0 0 0 0 0 1.9868 3.1721 -1.7664 C 0 0 0 0 0 0 2.3212 2.3726 -2.8841 C 0 0 0 0 0 0 3.0840 2.9088 -3.9394 C 0 0 0 0 0 0 3.5151 4.2478 -3.8894 C 0 0 0 0 0 0 3.1813 5.0512 -2.7829 C 0 0 0 0 0 0 2.4190 4.5150 -1.7271 C 0 0 0 0 0 0 3.9346 2.2183 0.9779 C 0 0 0 0 0 0 5.3458 1.9863 1.5625 C 0 0 0 0 0 0 5.4144 0.5148 2.0191 C 0 0 0 0 0 0 2.4346 -3.2164 0.6115 O 0 0 0 0 0 0 1.7221 -3.7224 1.7365 C 0 0 0 0 0 0 1.1632 -5.1016 1.3855 C 0 0 0 0 0 0 0.1567 -5.5495 1.9307 O 0 0 0 0 0 0 1.8364 -5.7517 0.3599 N 0 0 0 0 0 0 1.3914 -7.2309 -0.3612 S 0 0 0 0 0 0 2.3517 -7.4554 -1.4517 O 0 0 0 0 0 0 1.2264 -8.2333 0.7019 O 0 0 0 0 0 0 -0.2019 -6.8624 -1.0944 C 0 0 0 0 0 0 -1.3847 -7.2020 -0.4090 C 0 0 0 0 0 0 -2.6365 -6.9268 -0.9962 C 0 0 0 0 0 0 -2.6996 -6.3122 -2.2639 C 0 0 0 0 0 0 -1.5133 -5.9680 -2.9440 C 0 0 0 0 0 0 -0.2610 -6.2461 -2.3595 C 0 0 0 0 0 0 -0.1328 -2.2748 -0.8947 C 0 0 0 0 0 0 0.3172 -3.2508 -1.5036 O 0 0 0 0 0 0 -1.5585 -2.3596 -0.2761 C 0 0 0 0 0 0 -2.1040 -1.4558 0.3511 O 0 0 0 0 0 0 -2.1369 -3.5399 -0.4768 N 0 0 0 0 0 0 -1.7024 1.1027 -1.0620 H 0 0 0 0 0 0 -0.6718 1.4882 -2.4442 H 0 0 0 0 0 0 -1.3867 -0.1034 -2.3047 H 0 0 0 0 0 0 4.5751 -2.2070 1.7853 H 0 0 0 0 0 0 0.1292 2.9459 -0.7335 H 0 0 0 0 0 0 1.4820 3.0822 0.3344 H 0 0 0 0 0 0 2.0022 1.3423 -2.9423 H 0 0 0 0 0 0 3.3396 2.2904 -4.7877 H 0 0 0 0 0 0 4.1008 4.6579 -4.6994 H 0 0 0 0 0 0 3.5103 6.0796 -2.7442 H 0 0 0 0 0 0 2.1684 5.1411 -0.8830 H 0 0 0 0 0 0 3.9881 2.7568 0.0324 H 0 0 0 0 0 0 3.3175 2.7838 1.6763 H 0 0 0 0 0 0 5.6027 2.6917 2.3531 H 0 0 0 0 0 0 6.0724 2.1277 0.7612 H 0 0 0 0 0 0 5.3373 0.4328 3.1038 H 0 0 0 0 0 0 6.3341 0.0254 1.6962 H 0 0 0 0 0 0 2.3854 -3.8090 2.5978 H 0 0 0 0 0 0 0.8977 -3.0622 2.0122 H 0 0 0 0 0 0 2.4772 -5.2152 -0.2211 H 0 0 0 0 0 0 -1.3197 -7.6727 0.5625 H 0 0 0 0 0 0 -3.5451 -7.1946 -0.4755 H 0 0 0 0 0 0 -3.6598 -6.1087 -2.7177 H 0 0 0 0 0 0 -1.5609 -5.4995 -3.9171 H 0 0 0 0 0 0 0.6557 -5.9923 -2.8731 H 0 0 0 0 0 0 -1.6200 -4.2335 -1.0032 H 0 0 0 0 0 0 -3.0451 -3.7246 -0.0879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 21 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 20 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 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 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 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC01552964 > 14.5145 > 5.71924e-05 > 1 $$$$ ZINC01553264 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 8.5222 -12.5969 0.3552 C 0 0 0 0 0 0 8.5716 -11.0657 0.3847 C 0 0 0 0 0 0 7.1933 -10.4517 0.2342 C 0 0 0 0 0 0 6.4079 -10.1892 1.3777 C 0 0 0 0 0 0 5.1242 -9.6252 1.2377 C 0 0 0 0 0 0 4.6299 -9.3280 -0.0461 C 0 0 0 0 0 0 5.4055 -9.5887 -1.1924 C 0 0 0 0 0 0 6.6891 -10.1530 -1.0504 C 0 0 0 0 0 0 3.0137 -8.5750 -0.2049 S 0 0 0 0 0 0 2.0756 -9.2636 0.6918 O 0 0 0 0 0 0 2.7085 -8.4009 -1.6322 O 0 0 0 0 0 0 3.2671 -7.0159 0.4552 N 0 0 1 0 0 0 4.1242 -6.0662 -0.2497 C 0 0 2 0 0 0 4.1140 -6.2667 -1.3228 H 0 0 0 0 0 0 5.5743 -6.0765 0.3045 C 0 0 0 0 0 0 5.9919 -4.6063 0.5493 C 0 0 0 0 0 0 4.7096 -3.8362 0.3986 C 0 0 0 0 0 0 3.6747 -4.6472 -0.0465 C 0 0 0 0 0 0 2.3847 -4.1326 -0.2618 C 0 0 0 0 0 0 2.1526 -2.7577 -0.0178 C 0 0 0 0 0 0 3.2118 -1.9380 0.4464 C 0 0 0 0 0 0 4.5034 -2.4702 0.6552 C 0 0 0 0 0 0 0.9332 -2.2084 -0.1808 N 0 0 0 0 0 0 -0.0753 -2.3040 -1.0727 C 0 0 0 0 0 0 -1.2357 -1.4860 -0.9688 C 0 0 0 0 0 0 -2.2168 -1.6213 -1.9770 C 0 0 0 0 0 0 -2.0423 -2.5641 -3.0035 C 0 0 0 0 0 0 -0.8740 -3.3394 -2.9980 C 0 0 0 0 0 0 0.0815 -3.2106 -2.0610 N 0 0 0 0 0 0 -1.4253 -0.4680 0.1285 C 0 0 0 0 0 0 -0.4663 0.1333 0.6130 O 0 0 0 0 0 0 -2.6757 -0.3141 0.5840 N 0 0 0 0 0 0 -3.0339 0.5789 1.6741 C 0 0 0 0 0 0 -4.5383 0.6494 1.8233 C 0 0 0 0 0 0 -5.2081 0.2655 2.9203 C 0 0 0 0 0 0 7.9035 -12.9862 1.1643 H 0 0 0 0 0 0 8.1069 -12.9591 -0.5858 H 0 0 0 0 0 0 9.5201 -13.0219 0.4646 H 0 0 0 0 0 0 9.2195 -10.6992 -0.4127 H 0 0 0 0 0 0 9.0182 -10.7261 1.3202 H 0 0 0 0 0 0 6.7845 -10.4220 2.3636 H 0 0 0 0 0 0 4.5111 -9.4151 2.1024 H 0 0 0 0 0 0 5.0124 -9.3548 -2.1712 H 0 0 0 0 0 0 7.2823 -10.3584 -1.9301 H 0 0 0 0 0 0 2.3841 -6.5961 0.7392 H 0 0 0 0 0 0 5.5974 -6.5949 1.2641 H 0 0 0 0 0 0 6.2672 -6.6025 -0.3530 H 0 0 0 0 0 0 6.7076 -4.2672 -0.2001 H 0 0 0 0 0 0 6.4258 -4.4620 1.5392 H 0 0 0 0 0 0 1.5918 -4.7764 -0.6140 H 0 0 0 0 0 0 3.0410 -0.8887 0.6394 H 0 0 0 0 0 0 5.3090 -1.8405 1.0029 H 0 0 0 0 0 0 0.8101 -1.3629 0.3681 H 0 0 0 0 0 0 -3.1048 -1.0064 -1.9719 H 0 0 0 0 0 0 -2.7800 -2.6902 -3.7817 H 0 0 0 0 0 0 -0.6981 -4.0762 -3.7678 H 0 0 0 0 0 0 -3.4007 -0.9011 0.2045 H 0 0 0 0 0 0 -2.5719 0.2287 2.5991 H 0 0 0 0 0 0 -2.6475 1.5814 1.4800 H 0 0 0 0 0 0 -5.0881 1.0454 0.9807 H 0 0 0 0 0 0 -6.2846 0.3433 2.9716 H 0 0 0 0 0 0 -4.6936 -0.1320 3.7836 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 45 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 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 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 50 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC01553264 > 13_R_12_18_15_14 > -40.3443 > 9.77987e-05 > 1 > 12_R_9_13_45 > 13_R_12_18_15_14 $$$$ ZINC01553265 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 8.5296 -12.6123 0.3275 C 0 0 0 0 0 0 8.5815 -11.0813 0.3605 C 0 0 0 0 0 0 7.2037 -10.4647 0.2155 C 0 0 0 0 0 0 6.4219 -10.2042 1.3619 C 0 0 0 0 0 0 5.1387 -9.6378 1.2271 C 0 0 0 0 0 0 4.6412 -9.3364 -0.0546 C 0 0 0 0 0 0 5.4132 -9.5952 -1.2037 C 0 0 0 0 0 0 6.6964 -10.1617 -1.0669 C 0 0 0 0 0 0 3.0257 -8.5806 -0.2067 S 0 0 0 0 0 0 2.0890 -9.2705 0.6903 O 0 0 0 0 0 0 2.7170 -8.4017 -1.6327 O 0 0 0 0 0 0 3.2832 -7.0238 0.4574 N 0 0 1 0 0 0 4.1397 -6.0732 -0.2469 C 0 0 2 0 0 0 4.1261 -6.2703 -1.3206 H 0 0 0 0 0 0 5.5914 -6.0874 0.3030 C 0 0 0 0 0 0 6.0121 -4.6186 0.5509 C 0 0 0 0 0 0 4.7306 -3.8461 0.4065 C 0 0 0 0 0 0 3.6931 -4.6541 -0.0379 C 0 0 0 0 0 0 2.4032 -4.1369 -0.2476 C 0 0 0 0 0 0 2.1739 -2.7624 0.0013 C 0 0 0 0 0 0 3.2358 -1.9458 0.4648 C 0 0 0 0 0 0 4.5272 -2.4806 0.6679 C 0 0 0 0 0 0 0.9548 -2.2107 -0.1561 N 0 0 0 0 0 0 -0.0570 -2.3026 -1.0445 C 0 0 0 0 0 0 -1.2162 -1.4838 -0.9339 C 0 0 0 0 0 0 -2.2013 -1.6150 -1.9387 C 0 0 0 0 0 0 -2.0315 -2.5549 -2.9688 C 0 0 0 0 0 0 -0.8640 -3.3314 -2.9700 C 0 0 0 0 0 0 0.0952 -3.2064 -2.0361 N 0 0 0 0 0 0 -1.4007 -0.4690 0.1671 C 0 0 0 0 0 0 -0.4399 0.1303 0.6505 O 0 0 0 0 0 0 -2.6486 -0.3144 0.6267 N 0 0 0 0 0 0 -3.0052 0.5932 1.7053 C 0 0 0 0 0 0 -4.4501 0.5665 1.9730 C 0 0 0 0 0 0 -5.6528 0.5267 2.1787 C 0 0 0 0 0 0 7.9127 -13.0025 1.1375 H 0 0 0 0 0 0 8.1109 -12.9716 -0.6131 H 0 0 0 0 0 0 9.5271 -13.0391 0.4329 H 0 0 0 0 0 0 9.2276 -10.7138 -0.4379 H 0 0 0 0 0 0 9.0314 -10.7446 1.2955 H 0 0 0 0 0 0 6.8009 -10.4402 2.3461 H 0 0 0 0 0 0 4.5283 -9.4291 2.0940 H 0 0 0 0 0 0 5.0178 -9.3580 -2.1808 H 0 0 0 0 0 0 7.2868 -10.3657 -1.9488 H 0 0 0 0 0 0 2.4017 -6.6036 0.7453 H 0 0 0 0 0 0 5.6165 -6.6086 1.2610 H 0 0 0 0 0 0 6.2815 -6.6126 -0.3580 H 0 0 0 0 0 0 6.7259 -4.2784 -0.1998 H 0 0 0 0 0 0 6.4493 -4.4779 1.5398 H 0 0 0 0 0 0 1.6082 -4.7784 -0.5994 H 0 0 0 0 0 0 3.0673 -0.8968 0.6616 H 0 0 0 0 0 0 5.3349 -1.8532 1.0150 H 0 0 0 0 0 0 0.8348 -1.3668 0.3957 H 0 0 0 0 0 0 -3.0886 -0.9992 -1.9285 H 0 0 0 0 0 0 -2.7723 -2.6778 -3.7445 H 0 0 0 0 0 0 -0.6917 -4.0660 -3.7427 H 0 0 0 0 0 0 -3.3831 -0.8852 0.2407 H 0 0 0 0 0 0 -2.4772 0.3176 2.6197 H 0 0 0 0 0 0 -2.7176 1.6147 1.4510 H 0 0 0 0 0 0 -6.7031 0.4955 2.3658 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 45 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 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 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 50 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 3 0 0 0 35 60 1 0 0 0 M END > ZINC01553265 > 13_R_12_18_15_14 > -44.5531 > 9.12753e-05 > 1 > 12_R_9_13_45 > 13_R_12_18_15_14 $$$$ ZINC01555164 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 0.7745 8.0456 -1.4587 C 0 0 0 0 0 0 1.4631 6.6817 -1.3386 C 0 0 0 0 0 0 0.4991 5.5750 -0.8855 C 0 0 0 0 0 0 1.1913 4.2049 -0.7679 C 0 0 0 0 0 0 0.2625 3.0845 -0.3071 C 0 0 0 0 0 0 -1.0259 3.0811 -0.3500 N 0 0 0 0 0 0 -1.3126 1.8682 0.1943 N 0 0 0 0 0 0 -0.2321 1.1539 0.5400 C 0 0 0 0 0 0 -0.2171 0.0271 1.0307 O 0 0 0 0 0 0 0.8018 1.9271 0.2243 N 0 0 0 0 0 0 2.2287 1.5947 0.2974 C 0 0 0 0 0 0 2.9286 1.5354 -1.0533 C 0 0 0 0 0 0 2.3115 0.9238 -2.1645 C 0 0 0 0 0 0 2.9529 0.9177 -3.4174 C 0 0 0 0 0 0 4.2288 1.4998 -3.5889 C 0 0 0 0 0 0 4.8479 2.0842 -2.4606 C 0 0 0 0 0 0 4.2084 2.1042 -1.2060 C 0 0 0 0 0 0 4.8966 1.5348 -4.9106 C 0 0 0 0 0 0 5.4388 2.7680 -5.3476 C 0 0 0 0 0 0 6.0704 2.8940 -6.5984 C 0 0 0 0 0 0 6.1676 1.7768 -7.4430 C 0 0 0 0 0 0 5.6339 0.5452 -7.0240 C 0 0 0 0 0 0 5.0028 0.4013 -5.7688 C 0 0 0 0 0 0 4.4896 -0.9378 -5.4222 C 0 0 0 0 0 0 3.3806 -2.7061 -5.5093 N 0 0 0 0 0 0 4.2900 -2.8127 -4.5249 N 0 0 0 0 0 0 5.0268 -1.6928 -4.4567 N 0 0 0 0 0 0 -2.7027 1.4405 0.3569 C 0 0 0 0 0 0 -3.1406 1.4176 1.8344 C 0 0 0 0 0 0 -2.4436 1.9645 2.6936 O 0 0 0 0 0 0 -4.4368 0.7496 2.1611 C 0 0 0 0 0 0 -5.3172 0.2721 1.1587 C 0 0 0 0 0 0 -6.5337 -0.3460 1.5102 C 0 0 0 0 0 0 -6.8876 -0.4912 2.8644 C 0 0 0 0 0 0 -6.0245 -0.0159 3.8687 C 0 0 0 0 0 0 -4.8082 0.6020 3.5180 C 0 0 0 0 0 0 1.4809 8.8103 -1.7828 H 0 0 0 0 0 0 -0.0370 8.0146 -2.1865 H 0 0 0 0 0 0 0.3564 8.3630 -0.5030 H 0 0 0 0 0 0 2.2931 6.7580 -0.6349 H 0 0 0 0 0 0 1.9010 6.4138 -2.3016 H 0 0 0 0 0 0 -0.3284 5.5055 -1.5939 H 0 0 0 0 0 0 0.0595 5.8446 0.0761 H 0 0 0 0 0 0 2.0342 4.2866 -0.0825 H 0 0 0 0 0 0 1.6022 3.9273 -1.7395 H 0 0 0 0 0 0 2.7280 2.3064 0.9549 H 0 0 0 0 0 0 2.3523 0.6183 0.7701 H 0 0 0 0 0 0 1.3474 0.4463 -2.0720 H 0 0 0 0 0 0 2.4661 0.4372 -4.2554 H 0 0 0 0 0 0 5.8324 2.5158 -2.5591 H 0 0 0 0 0 0 4.7095 2.5583 -0.3646 H 0 0 0 0 0 0 5.3562 3.6378 -4.7139 H 0 0 0 0 0 0 6.4730 3.8461 -6.9096 H 0 0 0 0 0 0 6.6459 1.8564 -8.4075 H 0 0 0 0 0 0 5.7003 -0.3247 -7.6615 H 0 0 0 0 0 0 -3.3683 2.0969 -0.2037 H 0 0 0 0 0 0 -2.7984 0.4377 -0.0616 H 0 0 0 0 0 0 -5.0819 0.3696 0.1094 H 0 0 0 0 0 0 -7.1961 -0.7105 0.7382 H 0 0 0 0 0 0 -7.8195 -0.9675 3.1325 H 0 0 0 0 0 0 -6.2921 -0.1262 4.9096 H 0 0 0 0 0 0 -4.1530 0.9609 4.3002 H 0 0 0 0 0 0 3.4974 -1.5140 -6.1136 N 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 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 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 24 27 2 0 0 0 24 63 1 0 0 0 25 26 2 0 0 0 25 63 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC01555164 > 49.3804 > 0.000115484 > 1 $$$$ ZINC01555165 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 6.9440 1.1836 3.7063 C 0 0 0 0 0 0 6.2378 2.5026 3.3736 C 0 0 0 0 0 0 4.7928 2.2910 2.8976 C 0 0 0 0 0 0 4.0839 3.6162 2.5626 C 0 0 0 0 0 0 2.6496 3.4427 2.0730 C 0 0 0 0 0 0 2.0104 2.3350 1.9169 N 0 0 0 0 0 0 0.8159 2.7643 1.4283 N 0 0 0 0 0 0 0.7367 4.0992 1.3083 C 0 0 0 0 0 0 -0.2271 4.7498 0.9024 O 0 0 0 0 0 0 1.9065 4.5591 1.7428 N 0 0 0 0 0 0 2.4307 5.9232 1.6141 C 0 0 0 0 0 0 2.6564 6.3776 0.1796 C 0 0 0 0 0 0 3.2030 5.4978 -0.7791 C 0 0 0 0 0 0 3.4782 5.9495 -2.0814 C 0 0 0 0 0 0 3.2362 7.2888 -2.4549 C 0 0 0 0 0 0 2.6719 8.1577 -1.4943 C 0 0 0 0 0 0 2.3852 7.7103 -0.1895 C 0 0 0 0 0 0 3.5613 7.7735 -3.8133 C 0 0 0 0 0 0 2.5611 8.4649 -4.5370 C 0 0 0 0 0 0 2.7939 8.9356 -5.8424 C 0 0 0 0 0 0 4.0422 8.7171 -6.4481 C 0 0 0 0 0 0 5.0464 8.0337 -5.7388 C 0 0 0 0 0 0 4.8311 7.5617 -4.4255 C 0 0 0 0 0 0 5.9507 6.8690 -3.7556 C 0 0 0 0 0 0 7.4249 5.4468 -3.3402 N 0 0 0 0 0 0 7.5157 6.4402 -2.4391 N 0 0 0 0 0 0 6.5864 7.3754 -2.6915 N 0 0 0 0 0 0 -0.2286 1.7779 1.1327 C 0 0 0 0 0 0 -0.8901 1.9658 -0.2531 C 0 0 1 0 0 0 -0.1627 2.3462 -0.9733 H 0 0 0 0 0 0 -1.4171 0.6373 -0.7799 C 0 0 0 0 0 0 -2.7014 0.1714 -0.4207 C 0 0 0 0 0 0 -3.1699 -1.0669 -0.9020 C 0 0 0 0 0 0 -2.3558 -1.8488 -1.7440 C 0 0 0 0 0 0 -1.0738 -1.3910 -2.1046 C 0 0 0 0 0 0 -0.6062 -0.1523 -1.6233 C 0 0 0 0 0 0 -1.9302 2.9150 -0.1252 O 0 0 0 0 0 0 6.4268 0.6462 4.5015 H 0 0 0 0 0 0 6.9897 0.5312 2.8336 H 0 0 0 0 0 0 7.9672 1.3642 4.0368 H 0 0 0 0 0 0 6.8042 3.0268 2.6016 H 0 0 0 0 0 0 6.2473 3.1482 4.2526 H 0 0 0 0 0 0 4.2306 1.7576 3.6657 H 0 0 0 0 0 0 4.7962 1.6482 2.0153 H 0 0 0 0 0 0 4.6543 4.1382 1.7923 H 0 0 0 0 0 0 4.0791 4.2558 3.4454 H 0 0 0 0 0 0 1.7012 6.5909 2.0747 H 0 0 0 0 0 0 3.3538 6.0768 2.1711 H 0 0 0 0 0 0 3.4565 4.4794 -0.5298 H 0 0 0 0 0 0 3.9302 5.2705 -2.7918 H 0 0 0 0 0 0 2.4878 9.1890 -1.7545 H 0 0 0 0 0 0 1.9812 8.4059 0.5305 H 0 0 0 0 0 0 1.5942 8.6234 -4.0838 H 0 0 0 0 0 0 2.0143 9.4566 -6.3777 H 0 0 0 0 0 0 4.2350 9.0683 -7.4505 H 0 0 0 0 0 0 6.0124 7.8583 -6.1898 H 0 0 0 0 0 0 -0.9768 1.7625 1.9262 H 0 0 0 0 0 0 0.2449 0.7945 1.1549 H 0 0 0 0 0 0 -3.3293 0.7720 0.2219 H 0 0 0 0 0 0 -4.1551 -1.4129 -0.6265 H 0 0 0 0 0 0 -2.7151 -2.7972 -2.1153 H 0 0 0 0 0 0 -0.4479 -1.9879 -2.7520 H 0 0 0 0 0 0 0.3792 0.1915 -1.9040 H 0 0 0 0 0 0 -1.5253 3.7411 0.1434 H 0 0 0 0 0 0 6.4340 5.7041 -4.2077 N 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 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 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 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 18 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 27 2 0 0 0 24 65 1 0 0 0 25 26 2 0 0 0 25 65 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 37 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC01555165 > 29_R_37_28_31_30 > 32.7329 > 7.24694e-05 > 1 > 29_R_37_28_31_30 $$$$ ZINC01646552 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 0.1890 4.0223 -3.6400 C 0 0 0 0 0 0 0.7728 2.8015 -2.9197 C 0 0 0 0 0 0 0.9850 3.0593 -1.4068 C 0 0 0 0 0 0 1.3219 1.8549 -0.4543 C 0 0 0 0 0 0 1.6380 2.4922 0.9475 C 0 0 0 0 0 0 1.8640 1.5714 2.1728 C 0 0 0 0 0 0 2.4255 2.3356 3.3772 C 0 0 0 0 0 0 0.1451 0.8323 -0.3223 C 0 0 0 0 0 0 0.2886 -0.1975 0.3379 O 0 0 0 0 0 0 -1.0318 1.1467 -0.9008 N 0 0 0 0 0 0 -2.2426 0.3994 -0.9259 C 0 0 0 0 0 0 -2.2847 -1.0085 -0.7684 C 0 0 0 0 0 0 -3.5138 -1.6960 -0.8209 C 0 0 0 0 0 0 -4.7107 -0.9844 -1.0356 C 0 0 0 0 0 0 -4.6877 0.4269 -1.2063 C 0 0 0 0 0 0 -3.4456 1.1039 -1.1572 C 0 0 0 0 0 0 -5.9133 1.1134 -1.4237 C 0 0 0 0 0 0 -7.1105 0.3709 -1.4686 C 0 0 0 0 0 0 -7.0748 -1.0281 -1.2932 C 0 0 0 0 0 0 -8.3299 -1.8789 -1.3290 C 0 0 0 0 0 0 -5.9726 2.4482 -1.5891 N 0 0 0 0 0 0 2.5193 1.0332 -1.0363 C 0 0 0 0 0 0 2.3941 0.4197 -2.0969 O 0 0 0 0 0 0 3.6926 1.0716 -0.3725 N 0 0 0 0 0 0 4.9191 0.4229 -0.6884 C 0 0 0 0 0 0 4.9899 -0.7544 -1.4745 C 0 0 0 0 0 0 6.2336 -1.3623 -1.7387 C 0 0 0 0 0 0 7.4165 -0.8029 -1.2166 C 0 0 0 0 0 0 7.3648 0.3716 -0.4171 C 0 0 0 0 0 0 6.1084 0.9685 -0.1547 C 0 0 0 0 0 0 8.5771 0.9082 0.0959 C 0 0 0 0 0 0 9.7899 0.2543 -0.2004 C 0 0 0 0 0 0 9.7826 -0.9084 -0.9988 C 0 0 0 0 0 0 11.0556 -1.6532 -1.3526 C 0 0 0 0 0 0 8.6093 2.0190 0.8560 N 0 0 0 0 0 0 0.0778 3.8262 -4.7075 H 0 0 0 0 0 0 -0.7935 4.2904 -3.2512 H 0 0 0 0 0 0 0.8388 4.8924 -3.5358 H 0 0 0 0 0 0 1.7262 2.5557 -3.3903 H 0 0 0 0 0 0 0.1274 1.9431 -3.1021 H 0 0 0 0 0 0 0.1061 3.5759 -1.0184 H 0 0 0 0 0 0 1.7838 3.7981 -1.3231 H 0 0 0 0 0 0 2.5034 3.1486 0.8451 H 0 0 0 0 0 0 0.8231 3.1692 1.2094 H 0 0 0 0 0 0 0.9187 1.1161 2.4726 H 0 0 0 0 0 0 2.5286 0.7395 1.9426 H 0 0 0 0 0 0 1.7567 3.1417 3.6822 H 0 0 0 0 0 0 2.5468 1.6724 4.2350 H 0 0 0 0 0 0 3.4000 2.7736 3.1603 H 0 0 0 0 0 0 -1.0378 2.0429 -1.3645 H 0 0 0 0 0 0 -1.3808 -1.5838 -0.6167 H 0 0 0 0 0 0 -3.5008 -2.7692 -0.6927 H 0 0 0 0 0 0 -3.4198 2.1736 -1.2897 H 0 0 0 0 0 0 -8.0591 0.8649 -1.6354 H 0 0 0 0 0 0 -8.2702 -2.6259 -2.1218 H 0 0 0 0 0 0 -8.4761 -2.3946 -0.3789 H 0 0 0 0 0 0 -9.2158 -1.2698 -1.5147 H 0 0 0 0 0 0 -5.1756 3.0553 -1.4695 H 0 0 0 0 0 0 -6.8524 2.9339 -1.7132 H 0 0 0 0 0 0 3.6822 1.6541 0.4514 H 0 0 0 0 0 0 4.0972 -1.2152 -1.8770 H 0 0 0 0 0 0 6.2424 -2.2569 -2.3454 H 0 0 0 0 0 0 6.0609 1.8571 0.4539 H 0 0 0 0 0 0 10.7290 0.6370 0.1784 H 0 0 0 0 0 0 11.0225 -2.6776 -0.9790 H 0 0 0 0 0 0 11.1994 -1.6844 -2.4336 H 0 0 0 0 0 0 11.9312 -1.1702 -0.9163 H 0 0 0 0 0 0 7.7988 2.5957 1.0256 H 0 0 0 0 0 0 9.4794 2.4126 1.1927 H 0 0 0 0 0 0 -5.8893 -1.6422 -1.0852 N 0 3 0 0 0 0 -5.8871 -2.6552 -0.9601 H 0 0 0 0 0 0 8.6090 -1.3842 -1.4700 N 0 3 0 0 0 0 8.6273 -2.2265 -2.0462 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 70 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 70 2 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 28 29 2 0 0 0 28 72 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 72 2 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 68 1 0 0 0 35 69 1 0 0 0 70 71 1 0 0 0 72 73 1 0 0 0 M CHG 2 70 1 72 1 M END > ZINC01646552 > 114.404 > 0.000145778 > 1 $$$$ ZINC01682208 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -10.5988 -2.0104 0.4919 C 0 0 0 0 0 0 -9.5439 -1.5673 -0.5338 C 0 0 0 0 0 0 -8.1869 -1.7364 -0.0454 N 0 0 0 0 0 0 -7.1700 -2.5180 -0.5614 C 0 0 0 0 0 0 -6.1176 -2.2320 0.3280 C 0 0 0 0 0 0 -4.9009 -2.8947 0.0615 C 0 0 0 0 0 0 -4.8540 -3.7435 -0.9940 N 0 0 0 0 0 0 -5.9401 -3.9069 -1.7444 C 0 0 0 0 0 0 -7.1424 -3.3571 -1.6375 N 0 0 0 0 0 0 -5.8042 -4.7731 -2.7774 N 0 0 0 0 0 0 -3.8043 -2.6996 0.8257 N 0 0 0 0 0 0 -2.3990 -2.7685 0.4092 C 0 0 1 0 0 0 -1.8242 -2.5138 1.3005 H 0 0 0 0 0 0 -1.9631 -4.2004 -0.0031 C 0 0 0 0 0 0 -0.4539 -4.3676 -0.1829 C 0 0 0 0 0 0 0.2890 -4.6037 0.7690 O 0 0 0 0 0 0 -0.0691 -4.1938 -1.4521 O 0 0 0 0 0 0 1.3115 -4.2106 -1.7741 C 0 0 0 0 0 0 1.6041 -3.6944 -3.1745 C 0 0 0 0 0 0 0.5708 -3.2555 -4.0340 C 0 0 0 0 0 0 0.8761 -2.7688 -5.3202 C 0 0 0 0 0 0 2.2140 -2.7185 -5.7560 C 0 0 0 0 0 0 3.2470 -3.1553 -4.9047 C 0 0 0 0 0 0 2.9417 -3.6412 -3.6182 C 0 0 0 0 0 0 -2.0672 -1.7019 -0.6616 C 0 0 0 0 0 0 -2.8869 -1.2040 -1.4350 O 0 0 0 0 0 0 -0.7736 -1.3753 -0.6094 O 0 0 0 0 0 0 -0.2405 -0.4527 -1.5437 C 0 0 0 0 0 0 1.2780 -0.4491 -1.5436 C 0 0 0 0 0 0 2.0033 -0.7416 -0.3677 C 0 0 0 0 0 0 3.4118 -0.7365 -0.3831 C 0 0 0 0 0 0 4.1022 -0.4309 -1.5717 C 0 0 0 0 0 0 3.3833 -0.1282 -2.7441 C 0 0 0 0 0 0 1.9748 -0.1349 -2.7287 C 0 0 0 0 0 0 -6.5265 -1.3238 1.2912 N 0 0 0 0 0 0 -7.7713 -1.0304 1.0490 N 0 0 0 0 0 0 -11.6048 -1.8938 0.0886 H 0 0 0 0 0 0 -10.4686 -3.0587 0.7625 H 0 0 0 0 0 0 -10.5393 -1.4186 1.4061 H 0 0 0 0 0 0 -9.6849 -0.5185 -0.7966 H 0 0 0 0 0 0 -9.6548 -2.1413 -1.4549 H 0 0 0 0 0 0 -4.8662 -5.0337 -3.0347 H 0 0 0 0 0 0 -6.5132 -4.7526 -3.4916 H 0 0 0 0 0 0 -3.9795 -2.0065 1.5410 H 0 0 0 0 0 0 -2.2870 -4.9148 0.7530 H 0 0 0 0 0 0 -2.4456 -4.4944 -0.9343 H 0 0 0 0 0 0 1.8648 -3.5937 -1.0640 H 0 0 0 0 0 0 1.6904 -5.2291 -1.6821 H 0 0 0 0 0 0 -0.4606 -3.2838 -3.7133 H 0 0 0 0 0 0 0.0819 -2.4345 -5.9720 H 0 0 0 0 0 0 2.4477 -2.3456 -6.7429 H 0 0 0 0 0 0 4.2744 -3.1152 -5.2365 H 0 0 0 0 0 0 3.7390 -3.9663 -2.9656 H 0 0 0 0 0 0 -0.5876 -0.7019 -2.5480 H 0 0 0 0 0 0 -0.6015 0.5502 -1.3132 H 0 0 0 0 0 0 1.4818 -0.9798 0.5484 H 0 0 0 0 0 0 3.9614 -0.9677 0.5180 H 0 0 0 0 0 0 5.1826 -0.4283 -1.5842 H 0 0 0 0 0 0 3.9108 0.1016 -3.6584 H 0 0 0 0 0 0 1.4303 0.0864 -3.6353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 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 35 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 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 14 1 0 0 0 12 25 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 18 19 1 0 0 0 18 47 1 0 0 0 18 48 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 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 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 M END > ZINC01682208 > 12_S_11_25_14_13 > -76.3005 > 9.43907e-05 > 1 > 12_S_11_25_14_13 $$$$ ZINC01754451 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 15.3091 -0.7006 -2.6583 C 0 0 0 0 0 0 15.0408 0.6336 -3.0607 O 0 0 0 0 0 0 13.7855 1.1560 -2.8237 C 0 0 0 0 0 0 12.7141 0.4131 -2.2721 C 0 0 0 0 0 0 11.4543 1.0116 -2.0641 C 0 0 0 0 0 0 11.2645 2.3683 -2.4095 C 0 0 0 0 0 0 12.3223 3.1305 -2.9608 C 0 0 0 0 0 0 13.5756 2.5097 -3.1676 C 0 0 0 0 0 0 14.6186 3.2311 -3.6878 O 0 0 0 0 0 0 14.5762 3.3392 -5.1003 C 0 0 0 0 0 0 12.2055 4.4597 -3.3141 O 0 0 0 0 0 0 10.9743 5.1215 -3.0638 C 0 0 0 0 0 0 10.3652 0.2053 -1.4896 C 0 0 0 0 0 0 9.1929 0.6899 -1.2830 N 0 0 0 0 0 0 8.2606 -0.1333 -0.7493 N 0 0 0 0 0 0 7.0160 0.2575 -0.4243 C 0 0 0 0 0 0 6.6103 1.4091 -0.6054 O 0 0 0 0 0 0 6.0780 -0.7953 0.1956 C 0 0 1 0 0 0 6.0733 -1.6641 -0.4601 H 0 0 0 0 0 0 6.5473 -1.1930 1.5890 C 0 0 0 0 0 0 7.5604 -2.2704 1.8009 C 0 0 0 0 0 0 8.0568 -3.0810 0.7479 C 0 0 0 0 0 0 9.0273 -4.0703 0.9991 C 0 0 0 0 0 0 9.5116 -4.2711 2.3037 C 0 0 0 0 0 0 9.0144 -3.4897 3.3624 C 0 0 0 0 0 0 8.0390 -2.4983 3.1182 C 0 0 0 0 0 0 7.4826 -1.6851 4.2530 C 0 0 0 0 0 0 7.8625 -1.8231 5.4120 O 0 0 0 0 0 0 6.5363 -0.8001 3.8935 N 0 0 0 0 0 0 6.1199 -0.2368 4.6203 H 0 0 0 0 0 0 6.0911 -0.5393 2.6147 N 0 0 0 0 0 0 4.7189 -0.2565 0.1951 N 0 0 0 0 0 0 3.6390 -0.8546 -0.3090 C 0 0 0 0 0 0 3.6388 -2.0243 -0.6887 O 0 0 0 0 0 0 2.3898 -0.0230 -0.3226 C 0 0 0 0 0 0 1.1329 -0.6425 -0.1482 C 0 0 0 0 0 0 -0.0500 0.1224 -0.1716 C 0 0 0 0 0 0 0.0152 1.5132 -0.3803 C 0 0 0 0 0 0 1.2624 2.1376 -0.5725 C 0 0 0 0 0 0 2.4458 1.3732 -0.5487 C 0 0 0 0 0 0 15.1645 -0.8309 -1.5850 H 0 0 0 0 0 0 14.6846 -1.4130 -3.1988 H 0 0 0 0 0 0 16.3488 -0.9396 -2.8814 H 0 0 0 0 0 0 12.8438 -0.6236 -2.0035 H 0 0 0 0 0 0 10.2952 2.8133 -2.2425 H 0 0 0 0 0 0 15.4495 3.8895 -5.4497 H 0 0 0 0 0 0 14.5899 2.3546 -5.5699 H 0 0 0 0 0 0 13.6872 3.8742 -5.4366 H 0 0 0 0 0 0 10.7244 5.1126 -2.0019 H 0 0 0 0 0 0 11.0576 6.1633 -3.3730 H 0 0 0 0 0 0 10.1579 4.6741 -3.6323 H 0 0 0 0 0 0 10.5814 -0.8343 -1.2368 H 0 0 0 0 0 0 8.5616 -1.0776 -0.5659 H 0 0 0 0 0 0 7.7027 -2.9838 -0.2661 H 0 0 0 0 0 0 9.3950 -4.6868 0.1909 H 0 0 0 0 0 0 10.2527 -5.0340 2.4980 H 0 0 0 0 0 0 9.3749 -3.6563 4.3687 H 0 0 0 0 0 0 4.6442 0.7129 0.4647 H 0 0 0 0 0 0 1.0781 -1.7114 0.0055 H 0 0 0 0 0 0 -1.0069 -0.3597 -0.0330 H 0 0 0 0 0 0 -0.8921 2.0996 -0.4010 H 0 0 0 0 0 0 1.3115 3.2032 -0.7447 H 0 0 0 0 0 0 3.3926 1.8673 -0.7174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 45 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 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 53 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 32 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 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 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 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 39 2 0 0 0 38 61 1 0 0 0 39 40 1 0 0 0 39 62 1 0 0 0 40 63 1 0 0 0 M END > ZINC01754451 > 18_R_32_16_20_19 > 27.5775 > 8.27015e-05 > 1 > 18_R_32_16_20_19 $$$$ ZINC01754451 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 15.5123 -0.3776 -1.8712 C 0 0 0 0 0 0 15.2059 0.8439 -2.5252 O 0 0 0 0 0 0 13.9006 1.2919 -2.5112 C 0 0 0 0 0 0 12.8215 0.5577 -1.9628 C 0 0 0 0 0 0 11.5100 1.0748 -1.9913 C 0 0 0 0 0 0 11.2757 2.3418 -2.5709 C 0 0 0 0 0 0 12.3400 3.0943 -3.1229 C 0 0 0 0 0 0 13.6462 2.5537 -3.0926 C 0 0 0 0 0 0 14.6958 3.2677 -3.6100 O 0 0 0 0 0 0 14.8012 3.1697 -5.0201 C 0 0 0 0 0 0 12.1801 4.3395 -3.6967 O 0 0 0 0 0 0 10.8916 4.9362 -3.6714 C 0 0 0 0 0 0 10.4144 0.2795 -1.4140 C 0 0 0 0 0 0 9.1948 0.6841 -1.4321 N 0 0 0 0 0 0 8.2600 -0.1201 -0.8734 N 0 0 0 0 0 0 6.9619 0.2129 -0.7455 C 0 0 0 0 0 0 6.5114 1.2875 -1.1511 O 0 0 0 0 0 0 6.0141 -0.8232 -0.1051 C 0 0 1 0 0 0 5.9594 -1.6738 -0.7819 H 0 0 0 0 0 0 6.6169 -1.2071 1.2235 C 0 0 0 0 0 0 7.5006 -2.3034 1.4297 C 0 0 0 0 0 0 7.8897 -3.1965 0.3964 C 0 0 0 0 0 0 8.7828 -4.2522 0.6687 C 0 0 0 0 0 0 9.3064 -4.4234 1.9635 C 0 0 0 0 0 0 8.9286 -3.5458 2.9976 C 0 0 0 0 0 0 8.0210 -2.4912 2.7363 C 0 0 0 0 0 0 7.6109 -1.5886 3.7442 C 0 0 0 0 0 0 8.0350 -1.7479 5.0289 O 0 0 0 0 0 0 6.7736 -0.5660 3.4850 N 0 0 0 0 0 0 8.0798 -2.6598 5.2581 H 0 0 0 0 0 0 6.2929 -0.3789 2.2538 N 0 0 0 0 0 0 4.6777 -0.2615 0.0747 N 0 0 0 0 0 0 3.5465 -0.8028 -0.3727 C 0 0 0 0 0 0 3.5020 -1.9096 -0.9084 O 0 0 0 0 0 0 2.3018 -0.0037 -0.1180 C 0 0 0 0 0 0 1.0771 -0.6674 0.1141 C 0 0 0 0 0 0 -0.1027 0.0686 0.3409 C 0 0 0 0 0 0 -0.0679 1.4760 0.3270 C 0 0 0 0 0 0 1.1450 2.1468 0.0796 C 0 0 0 0 0 0 2.3251 1.4111 -0.1470 C 0 0 0 0 0 0 15.2483 -0.3416 -0.8134 H 0 0 0 0 0 0 15.0066 -1.2204 -2.3441 H 0 0 0 0 0 0 16.5850 -0.5593 -1.9364 H 0 0 0 0 0 0 12.9849 -0.4106 -1.5164 H 0 0 0 0 0 0 10.2668 2.7261 -2.5820 H 0 0 0 0 0 0 15.6779 3.7215 -5.3586 H 0 0 0 0 0 0 14.9169 2.1312 -5.3336 H 0 0 0 0 0 0 13.9281 3.5902 -5.5202 H 0 0 0 0 0 0 10.5305 5.0654 -2.6501 H 0 0 0 0 0 0 10.9447 5.9242 -4.1285 H 0 0 0 0 0 0 10.1689 4.3495 -4.2400 H 0 0 0 0 0 0 10.6670 -0.6805 -0.9603 H 0 0 0 0 0 0 8.5963 -0.9956 -0.5006 H 0 0 0 0 0 0 7.4978 -3.1259 -0.6068 H 0 0 0 0 0 0 9.0664 -4.9400 -0.1170 H 0 0 0 0 0 0 9.9974 -5.2319 2.1618 H 0 0 0 0 0 0 9.3565 -3.6780 3.9794 H 0 0 0 0 0 0 4.6430 0.6304 0.5435 H 0 0 0 0 0 0 1.0448 -1.7481 0.1197 H 0 0 0 0 0 0 -1.0341 -0.4477 0.5227 H 0 0 0 0 0 0 -0.9727 2.0409 0.4994 H 0 0 0 0 0 0 1.1701 3.2268 0.0584 H 0 0 0 0 0 0 3.2435 1.9431 -0.3534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 45 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 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 53 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 32 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 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 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 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 39 2 0 0 0 38 61 1 0 0 0 39 40 1 0 0 0 39 62 1 0 0 0 40 63 1 0 0 0 M END > ZINC01754451 > 18_R_32_16_20_19 > 27.5672 > 7.87952e-05 > 1 > 18_R_32_16_20_19 $$$$ ZINC01754454 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -8.1699 3.1471 0.4027 C 0 0 0 0 0 0 -8.2049 1.7380 0.2378 O 0 0 0 0 0 0 -7.0104 1.0529 0.1463 C 0 0 0 0 0 0 -5.7404 1.6785 0.1509 C 0 0 0 0 0 0 -4.5603 0.9138 0.0464 C 0 0 0 0 0 0 -4.6509 -0.4918 -0.0627 C 0 0 0 0 0 0 -5.9100 -1.1386 -0.0671 C 0 0 0 0 0 0 -7.0813 -0.3533 0.0330 C 0 0 0 0 0 0 -8.3112 -0.9583 0.0443 O 0 0 0 0 0 0 -8.7889 -1.2809 -1.2505 C 0 0 0 0 0 0 -6.0685 -2.5063 -0.1645 O 0 0 0 0 0 0 -4.9065 -3.3208 -0.2177 C 0 0 0 0 0 0 -3.2591 1.6017 0.0538 C 0 0 0 0 0 0 -2.1492 0.9643 -0.0622 N 0 0 0 0 0 0 -1.0065 1.6892 -0.0422 N 0 0 0 0 0 0 0.2167 1.1630 -0.2274 C 0 0 0 0 0 0 0.4020 -0.0424 -0.4173 O 0 0 0 0 0 0 1.4185 2.1260 -0.1961 C 0 0 2 0 0 0 1.3630 2.6969 0.7291 H 0 0 0 0 0 0 1.3976 3.0665 -1.3941 C 0 0 0 0 0 0 0.6302 4.3482 -1.3753 C 0 0 0 0 0 0 -0.0180 4.8427 -0.2144 C 0 0 0 0 0 0 -0.7462 6.0475 -0.2564 C 0 0 0 0 0 0 -0.8326 6.7807 -1.4531 C 0 0 0 0 0 0 -0.1782 6.3146 -2.6077 C 0 0 0 0 0 0 0.5561 5.1091 -2.5719 C 0 0 0 0 0 0 1.2832 4.6265 -3.7955 C 0 0 0 0 0 0 1.2480 5.2289 -4.8644 O 0 0 0 0 0 0 1.9739 3.4861 -3.6206 N 0 0 0 0 0 0 2.4918 3.1253 -4.4082 H 0 0 0 0 0 0 2.0213 2.7154 -2.4780 N 0 0 0 0 0 0 2.6432 1.3303 -0.1298 N 0 0 0 0 0 0 3.6199 1.4687 0.7673 C 0 0 0 0 0 0 3.6770 2.4133 1.5526 O 0 0 0 0 0 0 4.6956 0.4237 0.7143 C 0 0 0 0 0 0 4.3929 -0.9180 0.3802 C 0 0 0 0 0 0 5.4123 -1.8903 0.3485 C 0 0 0 0 0 0 6.7382 -1.5326 0.6589 C 0 0 0 0 0 0 7.0444 -0.2036 1.0084 C 0 0 0 0 0 0 6.0254 0.7688 1.0407 C 0 0 0 0 0 0 -9.1895 3.5235 0.4842 H 0 0 0 0 0 0 -7.6412 3.4294 1.3142 H 0 0 0 0 0 0 -7.7058 3.6374 -0.4540 H 0 0 0 0 0 0 -5.6552 2.7508 0.2323 H 0 0 0 0 0 0 -3.7386 -1.0639 -0.1408 H 0 0 0 0 0 0 -8.8671 -0.3888 -1.8736 H 0 0 0 0 0 0 -8.1401 -2.0007 -1.7510 H 0 0 0 0 0 0 -9.7817 -1.7234 -1.1726 H 0 0 0 0 0 0 -4.3083 -3.1054 -1.1041 H 0 0 0 0 0 0 -4.2907 -3.1974 0.6742 H 0 0 0 0 0 0 -5.2043 -4.3679 -0.2690 H 0 0 0 0 0 0 -3.2593 2.6880 0.1600 H 0 0 0 0 0 0 -1.1187 2.6826 0.0870 H 0 0 0 0 0 0 0.0356 4.3317 0.7337 H 0 0 0 0 0 0 -1.2317 6.4190 0.6352 H 0 0 0 0 0 0 -1.3867 7.7085 -1.4843 H 0 0 0 0 0 0 -0.2306 6.8880 -3.5236 H 0 0 0 0 0 0 2.6552 0.5155 -0.7247 H 0 0 0 0 0 0 3.3775 -1.2156 0.1577 H 0 0 0 0 0 0 5.1751 -2.9129 0.0921 H 0 0 0 0 0 0 7.5190 -2.2791 0.6368 H 0 0 0 0 0 0 8.0597 0.0706 1.2558 H 0 0 0 0 0 0 6.2635 1.7869 1.3165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 45 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 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 53 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 32 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 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 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 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 39 2 0 0 0 38 61 1 0 0 0 39 40 1 0 0 0 39 62 1 0 0 0 40 63 1 0 0 0 M END > ZINC01754454 > 18_S_32_16_20_19 > 27.5575 > 0.000103467 > 1 > 18_S_32_16_20_19 $$$$ ZINC01754454 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -8.1779 3.2123 -0.5253 C 0 0 0 0 0 0 -8.2330 1.8013 -0.3839 O 0 0 0 0 0 0 -7.0524 1.1068 -0.2147 C 0 0 0 0 0 0 -5.7737 1.7143 -0.2132 C 0 0 0 0 0 0 -4.6082 0.9396 -0.0410 C 0 0 0 0 0 0 -4.7226 -0.4579 0.1318 C 0 0 0 0 0 0 -5.9910 -1.0863 0.1358 C 0 0 0 0 0 0 -7.1470 -0.2920 -0.0430 C 0 0 0 0 0 0 -8.3873 -0.8754 -0.0294 O 0 0 0 0 0 0 -8.7421 -1.4677 -1.2673 C 0 0 0 0 0 0 -6.1728 -2.4439 0.3068 O 0 0 0 0 0 0 -5.0290 -3.2598 0.5134 C 0 0 0 0 0 0 -3.2972 1.6086 -0.0448 C 0 0 0 0 0 0 -2.1982 0.9566 0.0909 N 0 0 0 0 0 0 -1.0446 1.6648 0.0757 N 0 0 0 0 0 0 0.1802 1.1068 0.1010 C 0 0 0 0 0 0 0.3502 -0.1139 0.1567 O 0 0 0 0 0 0 1.4009 2.0515 0.1030 C 0 0 2 0 0 0 1.3931 2.5873 1.0503 H 0 0 0 0 0 0 1.2346 2.9883 -1.0678 C 0 0 0 0 0 0 0.6042 4.2627 -1.0069 C 0 0 0 0 0 0 0.0850 4.8195 0.1918 C 0 0 0 0 0 0 -0.5422 6.0815 0.1756 C 0 0 0 0 0 0 -0.6704 6.7955 -1.0301 C 0 0 0 0 0 0 -0.1600 6.2554 -2.2260 C 0 0 0 0 0 0 0.4838 4.9947 -2.2164 C 0 0 0 0 0 0 1.0134 4.4151 -3.3921 C 0 0 0 0 0 0 0.9744 5.0915 -4.5739 O 0 0 0 0 0 0 1.5948 3.2003 -3.3863 N 0 0 0 0 0 0 1.1433 6.0082 -4.4423 H 0 0 0 0 0 0 1.6983 2.5038 -2.2522 N 0 0 0 0 0 0 2.6436 1.2924 -0.0125 N 0 0 0 0 0 0 3.6817 1.3812 0.8163 C 0 0 0 0 0 0 3.7410 2.2073 1.7262 O 0 0 0 0 0 0 4.8220 0.4490 0.5273 C 0 0 0 0 0 0 4.5896 -0.8510 0.0183 C 0 0 0 0 0 0 5.6699 -1.7196 -0.2341 C 0 0 0 0 0 0 6.9882 -1.3008 0.0285 C 0 0 0 0 0 0 7.2264 -0.0152 0.5506 C 0 0 0 0 0 0 6.1465 0.8536 0.8034 C 0 0 0 0 0 0 -9.1908 3.6014 -0.6292 H 0 0 0 0 0 0 -7.7325 3.6841 0.3515 H 0 0 0 0 0 0 -7.6210 3.5021 -1.4172 H 0 0 0 0 0 0 -5.6700 2.7798 -0.3455 H 0 0 0 0 0 0 -3.8213 -1.0377 0.2628 H 0 0 0 0 0 0 -8.7308 -0.7313 -2.0722 H 0 0 0 0 0 0 -8.0685 -2.2838 -1.5313 H 0 0 0 0 0 0 -9.7505 -1.8754 -1.2001 H 0 0 0 0 0 0 -4.3541 -3.2257 -0.3430 H 0 0 0 0 0 0 -4.4872 -2.9677 1.4140 H 0 0 0 0 0 0 -5.3450 -4.2950 0.6415 H 0 0 0 0 0 0 -3.2798 2.6926 -0.1707 H 0 0 0 0 0 0 -1.1422 2.6662 -0.0038 H 0 0 0 0 0 0 0.1794 4.3259 1.1471 H 0 0 0 0 0 0 -0.9242 6.5098 1.0929 H 0 0 0 0 0 0 -1.1601 7.7602 -1.0345 H 0 0 0 0 0 0 -0.2862 6.8056 -3.1457 H 0 0 0 0 0 0 2.6731 0.6225 -0.7654 H 0 0 0 0 0 0 3.5830 -1.1965 -0.1722 H 0 0 0 0 0 0 5.4858 -2.7101 -0.6248 H 0 0 0 0 0 0 7.8159 -1.9680 -0.1640 H 0 0 0 0 0 0 8.2368 0.3048 0.7603 H 0 0 0 0 0 0 6.3334 1.8378 1.2101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 45 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 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 53 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 32 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 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 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 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 39 2 0 0 0 38 61 1 0 0 0 39 40 1 0 0 0 39 62 1 0 0 0 40 63 1 0 0 0 M END > ZINC01754454 > 18_S_32_16_20_19 > 27.483 > 6.20501e-05 > 1 > 18_S_32_16_20_19 $$$$ ZINC01770526 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 9.1121 -15.9564 0.5337 C 0 0 0 0 0 0 8.6644 -15.5438 -0.7492 O 0 0 0 0 0 0 7.8636 -14.4263 -0.8303 C 0 0 0 0 0 0 7.4106 -14.0585 -2.1125 C 0 0 0 0 0 0 6.5898 -12.9283 -2.2914 C 0 0 0 0 0 0 6.2099 -12.1409 -1.1851 C 0 0 0 0 0 0 6.6533 -12.5091 0.1037 C 0 0 0 0 0 0 7.4748 -13.6396 0.2822 C 0 0 0 0 0 0 5.3698 -10.9603 -1.3918 C 0 0 0 0 0 0 4.3046 -10.9594 -2.2050 N 0 0 0 0 0 0 3.7651 -9.6812 -2.1577 N 0 0 0 0 0 0 4.5435 -8.9829 -1.3281 C 0 0 0 0 0 0 5.5364 -9.7424 -0.8401 N 0 0 0 0 0 0 6.5685 -9.3302 0.0313 C 0 0 0 0 0 0 7.9025 -9.2893 -0.4239 C 0 0 0 0 0 0 8.9362 -8.8953 0.4475 C 0 0 0 0 0 0 8.6467 -8.5360 1.7876 C 0 0 0 0 0 0 7.3099 -8.5801 2.2308 C 0 0 0 0 0 0 6.2739 -8.9746 1.3635 C 0 0 0 0 0 0 9.5928 -8.1406 2.7064 O 0 0 0 0 0 0 10.9494 -8.0816 2.2901 C 0 0 0 0 0 0 4.3323 -7.2767 -0.9271 S 0 0 0 0 0 0 2.8170 -6.9391 -1.8903 C 0 0 0 0 0 0 2.2988 -5.5049 -1.7830 C 0 0 0 0 0 0 1.2174 -5.1966 -2.2826 O 0 0 0 0 0 0 3.0565 -4.6096 -1.1394 N 0 0 0 0 0 0 2.6419 -3.2898 -1.0029 N 0 0 0 0 0 0 3.2992 -2.3648 -0.2068 C 0 0 0 0 0 0 4.4062 -2.6476 0.5065 C 0 0 0 0 0 0 2.6552 -1.0386 -0.1510 C 0 0 0 0 0 0 2.5785 -0.3234 1.0641 C 0 0 0 0 0 0 1.9730 0.9481 1.1134 C 0 0 0 0 0 0 1.4357 1.5371 -0.0539 C 0 0 0 0 0 0 1.5197 0.8238 -1.2714 C 0 0 0 0 0 0 2.1242 -0.4481 -1.3195 C 0 0 0 0 0 0 0.8023 2.8712 -0.0028 N 0 3 0 0 0 0 0.7576 3.4501 1.0782 O 0 0 0 0 0 0 0.3513 3.3387 -1.0437 O 0 5 0 0 0 0 9.7203 -16.8549 0.4304 H 0 0 0 0 0 0 9.7313 -15.1918 1.0047 H 0 0 0 0 0 0 8.2746 -16.1992 1.1892 H 0 0 0 0 0 0 7.6956 -14.6538 -2.9679 H 0 0 0 0 0 0 6.2488 -12.6640 -3.2825 H 0 0 0 0 0 0 6.3616 -11.9276 0.9656 H 0 0 0 0 0 0 7.7919 -13.8831 1.2845 H 0 0 0 0 0 0 8.1399 -9.5640 -1.4419 H 0 0 0 0 0 0 9.9443 -8.8786 0.0627 H 0 0 0 0 0 0 7.0799 -8.3072 3.2506 H 0 0 0 0 0 0 5.2562 -9.0020 1.7258 H 0 0 0 0 0 0 11.5678 -7.7520 3.1249 H 0 0 0 0 0 0 11.3137 -9.0611 1.9773 H 0 0 0 0 0 0 11.0864 -7.3675 1.4769 H 0 0 0 0 0 0 2.0252 -7.6129 -1.5612 H 0 0 0 0 0 0 3.0031 -7.1544 -2.9429 H 0 0 0 0 0 0 3.9436 -4.8556 -0.7239 H 0 0 0 0 0 0 1.7357 -3.0808 -1.4114 H 0 0 0 0 0 0 4.8721 -3.6206 0.4939 H 0 0 0 0 0 0 4.8772 -1.8964 1.1238 H 0 0 0 0 0 0 2.9741 -0.7539 1.9726 H 0 0 0 0 0 0 1.9209 1.4735 2.0563 H 0 0 0 0 0 0 1.1216 1.2555 -2.1787 H 0 0 0 0 0 0 2.1893 -0.9639 -2.2670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 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 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 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC01770526 > 19.3634 > 9.34472e-05 > 1 $$$$ ZINC01773544 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 6.9945 14.0947 -0.1901 C 0 0 0 0 0 0 5.8323 13.8967 0.8028 C 0 0 0 0 0 0 4.6606 14.7886 0.3380 C 0 0 0 0 0 0 6.2648 14.3817 2.2005 C 0 0 0 0 0 0 5.4607 12.4041 0.8687 C 0 0 0 0 0 0 6.4317 11.4616 1.2780 C 0 0 0 0 0 0 6.1260 10.0895 1.3499 C 0 0 0 0 0 0 4.8439 9.6173 1.0158 C 0 0 0 0 0 0 3.8645 10.5530 0.6052 C 0 0 0 0 0 0 4.1706 11.9263 0.5332 C 0 0 0 0 0 0 4.6329 8.2593 1.1145 O 0 0 0 0 0 0 3.3519 7.7504 0.7769 C 0 0 0 0 0 0 3.3720 6.2302 0.9644 C 0 0 0 0 0 0 2.0325 5.5708 0.5906 C 0 0 0 0 0 0 2.0641 4.0509 0.7614 C 0 0 0 0 0 0 2.5780 3.5669 1.7665 O 0 0 0 0 0 0 1.4876 3.3335 -0.2187 N 0 0 0 0 0 0 1.3713 1.9224 -0.3427 C 0 0 0 0 0 0 2.2415 1.0077 0.3023 C 0 0 0 0 0 0 2.0778 -0.3797 0.1175 C 0 0 0 0 0 0 1.0503 -0.8569 -0.7160 C 0 0 0 0 0 0 0.1901 0.0411 -1.3751 C 0 0 0 0 0 0 0.3546 1.4283 -1.1905 C 0 0 0 0 0 0 0.8470 -2.6243 -0.9368 S 0 0 0 0 0 0 -0.1988 -2.8960 -1.9343 O 0 0 0 0 0 0 2.1733 -3.2496 -1.0412 O 0 0 0 0 0 0 0.2267 -3.1875 0.5641 N 0 0 0 0 0 0 -0.9145 -2.7013 1.1774 C 0 0 0 0 0 0 -1.5278 -1.5452 0.9145 N 0 0 0 0 0 0 -2.6471 -1.3361 1.7227 C 0 0 0 0 0 0 -2.8692 -2.3528 2.6163 C 0 0 0 0 0 0 -1.6765 -3.6150 2.4718 S 0 0 0 0 0 0 6.7243 13.7408 -1.1857 H 0 0 0 0 0 0 7.2690 15.1462 -0.2791 H 0 0 0 0 0 0 7.8918 13.5557 0.1137 H 0 0 0 0 0 0 3.8089 14.7207 1.0159 H 0 0 0 0 0 0 4.9530 15.8386 0.3010 H 0 0 0 0 0 0 4.3210 14.5188 -0.6627 H 0 0 0 0 0 0 7.1427 13.8502 2.5672 H 0 0 0 0 0 0 6.5136 15.4434 2.1955 H 0 0 0 0 0 0 5.4677 14.2350 2.9304 H 0 0 0 0 0 0 7.4274 11.7833 1.5431 H 0 0 0 0 0 0 6.8840 9.3880 1.6659 H 0 0 0 0 0 0 2.8659 10.2441 0.3391 H 0 0 0 0 0 0 3.3873 12.5956 0.2148 H 0 0 0 0 0 0 3.1133 7.9933 -0.2598 H 0 0 0 0 0 0 2.5880 8.1923 1.4188 H 0 0 0 0 0 0 3.6212 6.0037 2.0025 H 0 0 0 0 0 0 4.1732 5.8033 0.3596 H 0 0 0 0 0 0 1.7744 5.8254 -0.4377 H 0 0 0 0 0 0 1.2370 5.9641 1.2242 H 0 0 0 0 0 0 1.0358 3.8722 -0.9392 H 0 0 0 0 0 0 3.0458 1.3475 0.9380 H 0 0 0 0 0 0 2.7354 -1.0825 0.6077 H 0 0 0 0 0 0 -0.5959 -0.3432 -2.0089 H 0 0 0 0 0 0 -0.3169 2.1046 -1.6987 H 0 0 0 0 0 0 0.5384 -4.1037 0.8340 H 0 0 0 0 0 0 -3.2270 -0.4331 1.5945 H 0 0 0 0 0 0 -3.6585 -2.4348 3.3480 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 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 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 13 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 14 51 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 56 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 57 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 M END > ZINC01773544 > -37.4884 > 7.68972e-05 > 1 $$$$ ZINC01773552 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 4.5078 15.3272 8.1528 C 0 0 0 0 0 0 5.8315 14.5703 8.3783 C 0 0 0 0 0 0 5.9479 14.2676 9.8880 C 0 0 0 0 0 0 7.0138 15.4798 7.9901 C 0 0 0 0 0 0 5.8525 13.3003 7.5084 C 0 0 0 0 0 0 5.7539 13.4166 6.1028 C 0 0 0 0 0 0 5.7702 12.2766 5.2775 C 0 0 0 0 0 0 5.8849 10.9878 5.8291 C 0 0 0 0 0 0 5.9845 10.8606 7.2352 C 0 0 0 0 0 0 5.9682 12.0018 8.0613 C 0 0 0 0 0 0 5.8921 9.9291 4.9473 O 0 0 0 0 0 0 5.9994 8.6153 5.4730 C 0 0 0 0 0 0 5.9826 7.6254 4.3042 C 0 0 0 0 0 0 6.0640 6.1603 4.7689 C 0 0 0 0 0 0 6.0221 5.1742 3.6001 C 0 0 0 0 0 0 6.6664 5.4136 2.5820 O 0 0 0 0 0 0 5.2823 4.0672 3.7853 N 0 0 0 0 0 0 5.0494 2.9960 2.8817 C 0 0 0 0 0 0 5.1074 3.1434 1.4730 C 0 0 0 0 0 0 4.8447 2.0436 0.6322 C 0 0 0 0 0 0 4.5195 0.7964 1.1959 C 0 0 0 0 0 0 4.4416 0.6417 2.5928 C 0 0 0 0 0 0 4.7010 1.7427 3.4329 C 0 0 0 0 0 0 4.2059 -0.6009 0.1182 S 0 0 0 0 0 0 3.4077 -0.1396 -1.0283 O 0 0 0 0 0 0 3.7801 -1.7671 0.9084 O 0 0 0 0 0 0 5.7451 -0.9928 -0.5502 N 0 0 0 0 0 0 6.9756 -1.0397 0.0499 C 0 0 0 0 0 0 7.9780 -1.2805 -0.7814 N 0 0 0 0 0 0 9.2114 -1.3355 -0.2544 C 0 0 0 0 0 0 9.4357 -1.1439 1.1122 C 0 0 0 0 0 0 8.3035 -0.8942 1.8933 C 0 0 0 0 0 0 7.0758 -0.8411 1.3560 N 0 0 0 0 0 0 3.6504 14.7001 8.4003 H 0 0 0 0 0 0 4.4492 16.2225 8.7725 H 0 0 0 0 0 0 4.3880 15.6474 7.1179 H 0 0 0 0 0 0 6.8814 13.7560 10.1257 H 0 0 0 0 0 0 5.9301 15.1846 10.4780 H 0 0 0 0 0 0 5.1217 13.6484 10.2398 H 0 0 0 0 0 0 6.9599 15.8039 6.9510 H 0 0 0 0 0 0 7.0432 16.3805 8.6041 H 0 0 0 0 0 0 7.9654 14.9629 8.1203 H 0 0 0 0 0 0 5.6646 14.3878 5.6401 H 0 0 0 0 0 0 5.6940 12.3902 4.2061 H 0 0 0 0 0 0 6.0754 9.8960 7.7093 H 0 0 0 0 0 0 6.0475 11.8479 9.1257 H 0 0 0 0 0 0 5.1641 8.4108 6.1447 H 0 0 0 0 0 0 6.9282 8.5079 6.0357 H 0 0 0 0 0 0 6.8158 7.8504 3.6362 H 0 0 0 0 0 0 5.0747 7.7754 3.7182 H 0 0 0 0 0 0 5.2475 5.9514 5.4608 H 0 0 0 0 0 0 6.9933 5.9965 5.3152 H 0 0 0 0 0 0 4.8826 3.9599 4.7032 H 0 0 0 0 0 0 5.3452 4.0938 1.0175 H 0 0 0 0 0 0 4.8891 2.1482 -0.4419 H 0 0 0 0 0 0 4.1943 -0.3247 3.0075 H 0 0 0 0 0 0 4.6423 1.6076 4.5029 H 0 0 0 0 0 0 5.7637 -1.1694 -1.5370 H 0 0 0 0 0 0 10.0281 -1.5333 -0.9329 H 0 0 0 0 0 0 10.4263 -1.1861 1.5397 H 0 0 0 0 0 0 8.3818 -0.7327 2.9583 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 5 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 17 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 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 57 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 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 M END > ZINC01773552 > -134.975 > 9.91594e-05 > 1 $$$$ ZINC01773827 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 5.4868 -12.1729 -1.2869 C 0 0 0 0 0 0 5.9587 -11.6038 0.0656 C 0 0 0 0 0 0 7.4841 -11.3816 -0.0256 C 0 0 0 0 0 0 5.7017 -12.6418 1.1757 C 0 0 0 0 0 0 5.1818 -10.3122 0.3797 C 0 0 0 0 0 0 3.7721 -10.3575 0.4905 C 0 0 0 0 0 0 3.0285 -9.1965 0.7761 C 0 0 0 0 0 0 3.6780 -7.9591 0.9555 C 0 0 0 0 0 0 5.0841 -7.9045 0.8573 C 0 0 0 0 0 0 5.8275 -9.0658 0.5702 C 0 0 0 0 0 0 2.8869 -6.7600 1.2345 C 0 0 0 0 0 0 1.8593 -6.7505 2.0954 N 0 0 0 0 0 0 1.3479 -5.4600 2.0957 N 0 0 0 0 0 0 2.0890 -4.7698 1.2261 C 0 0 0 0 0 0 3.0438 -5.5406 0.6829 N 0 0 0 0 0 0 3.9821 -5.1591 -0.3015 C 0 0 0 0 0 0 3.9206 -5.7239 -1.5921 C 0 0 0 0 0 0 4.8648 -5.3583 -2.5708 C 0 0 0 0 0 0 5.8836 -4.4203 -2.2696 C 0 0 0 0 0 0 5.9347 -3.8621 -0.9768 C 0 0 0 0 0 0 4.9940 -4.2262 0.0049 C 0 0 0 0 0 0 6.8462 -4.0066 -3.1630 O 0 0 0 0 0 0 6.8266 -4.5558 -4.4726 C 0 0 0 0 0 0 1.8499 -3.0713 0.8079 S 0 0 0 0 0 0 0.4399 -2.6984 1.9083 C 0 0 0 0 0 0 -0.0708 -1.2597 1.8265 C 0 0 0 0 0 0 -0.9562 -0.8711 2.5873 O 0 0 0 0 0 0 0.4706 -0.4520 0.9075 N 0 0 0 0 0 0 0.0524 0.8696 0.7815 N 0 0 0 0 0 0 0.6299 1.7778 -0.0915 C 0 0 0 0 0 0 1.6576 1.4778 -0.9085 C 0 0 0 0 0 0 0.0575 3.1371 -0.0175 C 0 0 0 0 0 0 -1.3188 3.3304 0.2157 C 0 0 0 0 0 0 -1.8224 4.6410 0.2662 C 0 0 0 0 0 0 -1.0530 5.7328 0.1037 N 0 0 0 0 0 0 0.2607 5.5495 -0.1223 C 0 0 0 0 0 0 0.8589 4.2807 -0.1957 C 0 0 0 0 0 0 5.6380 -11.4513 -2.0905 H 0 0 0 0 0 0 6.0346 -13.0779 -1.5517 H 0 0 0 0 0 0 4.4284 -12.4329 -1.2777 H 0 0 0 0 0 0 7.8940 -11.0082 0.9136 H 0 0 0 0 0 0 8.0067 -12.3119 -0.2508 H 0 0 0 0 0 0 7.7423 -10.6741 -0.8144 H 0 0 0 0 0 0 4.6488 -12.9131 1.2504 H 0 0 0 0 0 0 6.2566 -13.5633 0.9970 H 0 0 0 0 0 0 6.0082 -12.2583 2.1497 H 0 0 0 0 0 0 3.2443 -11.2903 0.3589 H 0 0 0 0 0 0 1.9523 -9.2548 0.8592 H 0 0 0 0 0 0 5.6037 -6.9697 1.0062 H 0 0 0 0 0 0 6.9000 -8.9692 0.5048 H 0 0 0 0 0 0 3.1527 -6.4443 -1.8356 H 0 0 0 0 0 0 4.7861 -5.8142 -3.5457 H 0 0 0 0 0 0 6.7078 -3.1462 -0.7382 H 0 0 0 0 0 0 5.0539 -3.7868 0.9903 H 0 0 0 0 0 0 6.9609 -5.6382 -4.4533 H 0 0 0 0 0 0 5.8981 -4.3151 -4.9922 H 0 0 0 0 0 0 7.6470 -4.1328 -5.0522 H 0 0 0 0 0 0 0.7272 -2.8997 2.9408 H 0 0 0 0 0 0 -0.3889 -3.3661 1.6710 H 0 0 0 0 0 0 1.1996 -0.7646 0.2818 H 0 0 0 0 0 0 -0.6567 1.1714 1.4431 H 0 0 0 0 0 0 2.0817 2.2242 -1.5640 H 0 0 0 0 0 0 2.0965 0.4935 -0.9506 H 0 0 0 0 0 0 -1.9945 2.4966 0.3335 H 0 0 0 0 0 0 -2.8743 4.8166 0.4372 H 0 0 0 0 0 0 0.8550 6.4426 -0.2479 H 0 0 0 0 0 0 1.9208 4.1996 -0.3699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 10 50 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 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 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 M END > ZINC01773827 > -37.2067 > 0.000102558 > 1 $$$$ ZINC01778113 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 13.3090 -6.8848 -1.2248 C 0 0 0 0 0 0 12.1035 -7.1384 -0.3115 C 0 0 0 0 0 0 10.9870 -6.1062 -0.5030 C 0 0 0 0 0 0 9.9251 -6.4286 0.3826 O 0 0 0 0 0 0 8.8033 -5.6289 0.3778 C 0 0 0 0 0 0 7.7659 -5.9808 1.2614 C 0 0 0 0 0 0 6.5824 -5.2210 1.3243 C 0 0 0 0 0 0 6.4087 -4.0885 0.5024 C 0 0 0 0 0 0 7.4491 -3.7315 -0.3854 C 0 0 0 0 0 0 8.6336 -4.4919 -0.4491 C 0 0 0 0 0 0 5.1528 -3.3249 0.6094 C 0 0 0 0 0 0 4.8348 -2.2043 -0.0696 C 0 0 0 0 0 0 3.5497 -1.5591 0.1398 C 0 0 0 0 0 0 2.6739 -1.9653 0.9018 O 0 0 0 0 0 0 3.4462 -0.4375 -0.5932 N 0 0 0 0 0 0 2.3526 0.4649 -0.6756 C 0 0 0 0 0 0 1.0060 0.0664 -0.4835 C 0 0 0 0 0 0 -0.0364 1.0076 -0.5991 C 0 0 0 0 0 0 0.2644 2.3467 -0.9083 C 0 0 0 0 0 0 1.5964 2.7499 -1.1205 C 0 0 0 0 0 0 2.6376 1.8072 -1.0107 C 0 0 0 0 0 0 -1.0626 3.5475 -1.0173 S 0 0 0 0 0 0 -0.5250 4.8610 -1.4068 O 0 0 0 0 0 0 -2.1780 2.9451 -1.7642 O 0 0 0 0 0 0 -1.6537 3.7169 0.5937 N 0 0 0 0 0 0 -0.9764 3.7271 1.7838 C 0 0 0 0 0 0 0.3439 3.5984 1.7893 N 0 0 0 0 0 0 0.9574 3.5771 2.9812 C 0 0 0 0 0 0 0.2396 3.6980 4.1784 C 0 0 0 0 0 0 -1.1493 3.8359 4.0533 C 0 0 0 0 0 0 -1.7527 3.8431 2.8534 N 0 0 0 0 0 0 -2.0439 3.9690 5.2655 C 0 0 0 0 0 0 2.4597 3.4078 2.9600 C 0 0 0 0 0 0 14.0830 -7.6356 -1.0634 H 0 0 0 0 0 0 13.0225 -6.9243 -2.2762 H 0 0 0 0 0 0 13.7504 -5.9064 -1.0330 H 0 0 0 0 0 0 12.4281 -7.1295 0.7296 H 0 0 0 0 0 0 11.7077 -8.1369 -0.5010 H 0 0 0 0 0 0 10.6368 -6.1273 -1.5364 H 0 0 0 0 0 0 11.3670 -5.1059 -0.2889 H 0 0 0 0 0 0 7.8812 -6.8455 1.8982 H 0 0 0 0 0 0 5.8047 -5.5174 2.0133 H 0 0 0 0 0 0 7.3600 -2.8747 -1.0335 H 0 0 0 0 0 0 9.3985 -4.1807 -1.1433 H 0 0 0 0 0 0 4.4281 -3.7236 1.3080 H 0 0 0 0 0 0 5.5336 -1.7819 -0.7732 H 0 0 0 0 0 0 4.2733 -0.1717 -1.1007 H 0 0 0 0 0 0 0.7525 -0.9576 -0.2500 H 0 0 0 0 0 0 -1.0647 0.7145 -0.4467 H 0 0 0 0 0 0 1.8082 3.7835 -1.3523 H 0 0 0 0 0 0 3.6551 2.1325 -1.1704 H 0 0 0 0 0 0 -2.6446 3.8269 0.6920 H 0 0 0 0 0 0 0.7272 3.6818 5.1425 H 0 0 0 0 0 0 -2.3592 2.9835 5.6075 H 0 0 0 0 0 0 -1.5206 4.4686 6.0804 H 0 0 0 0 0 0 -2.9345 4.5513 5.0271 H 0 0 0 0 0 0 2.7325 2.5517 2.3421 H 0 0 0 0 0 0 2.9306 4.2975 2.5424 H 0 0 0 0 0 0 2.8539 3.2453 3.9628 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 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 2 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 16 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 50 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 26 1 0 0 0 25 52 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 33 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC01778113 > -123.488 > 9.61511e-05 > 1 $$$$ ZINC01785413 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.4573 -1.9170 -2.9617 C 0 0 0 0 0 0 3.8532 -2.6000 -1.7194 C 0 0 1 0 0 0 3.0540 -3.2831 -2.0065 H 0 0 0 0 0 0 4.8983 -3.4772 -1.0106 C 0 0 0 0 0 0 5.5831 -4.2712 -1.6562 O 0 0 0 0 0 0 4.9983 -3.3249 0.3179 N 0 0 0 0 0 0 5.8507 -4.0142 1.1143 N 0 0 0 0 0 0 5.8302 -3.7428 2.3703 C 0 0 0 0 0 0 6.7086 -4.4237 3.3348 C 0 0 0 0 0 0 7.6294 -5.4176 2.9276 C 0 0 0 0 0 0 8.4582 -6.0532 3.8730 C 0 0 0 0 0 0 8.3744 -5.7015 5.2336 C 0 0 0 0 0 0 7.4610 -4.7136 5.6479 C 0 0 0 0 0 0 6.6320 -4.0778 4.7021 C 0 0 0 0 0 0 3.3775 -1.6133 -0.7958 O 0 0 0 0 0 0 2.1759 -0.9761 -1.0248 C 0 0 0 0 0 0 1.2922 -1.2716 -2.0921 C 0 0 0 0 0 0 0.0829 -0.5630 -2.2341 C 0 0 0 0 0 0 -0.2678 0.4572 -1.3246 C 0 0 0 0 0 0 0.6065 0.7418 -0.2498 C 0 0 0 0 0 0 1.8152 0.0326 -0.1098 C 0 0 0 0 0 0 -1.5711 1.1893 -1.4909 C 0 0 0 0 0 0 -2.5306 0.6342 -2.0238 O 0 0 0 0 0 0 -1.5536 2.4613 -1.0611 N 0 0 0 0 0 0 -2.5355 3.4042 -1.0723 C 0 0 0 0 0 0 -2.5386 4.5773 -0.3361 C 0 0 0 0 0 0 -3.6678 5.4253 -0.6281 C 0 0 0 0 0 0 -4.5256 4.8583 -1.5352 C 0 0 0 0 0 0 -3.9740 3.3037 -2.0693 S 0 0 0 0 0 0 -5.7854 5.4664 -2.0590 C 0 0 0 0 0 0 -6.2225 6.6860 -1.2308 C 0 0 0 0 0 0 -5.0187 7.5707 -0.8575 C 0 0 0 0 0 0 -3.9547 6.7940 -0.0548 C 0 0 0 0 0 0 -1.4381 4.9089 0.6290 C 0 0 0 0 0 0 -0.2725 4.5580 0.4699 O 0 0 0 0 0 0 -1.8115 5.5198 1.7461 N 0 0 0 0 0 0 4.8242 -2.6554 -3.6757 H 0 0 0 0 0 0 3.7286 -1.2960 -3.4804 H 0 0 0 0 0 0 5.2975 -1.2792 -2.6859 H 0 0 0 0 0 0 4.4027 -2.6365 0.7554 H 0 0 0 0 0 0 5.1458 -2.9851 2.7558 H 0 0 0 0 0 0 7.7052 -5.6984 1.8859 H 0 0 0 0 0 0 9.1580 -6.8110 3.5513 H 0 0 0 0 0 0 9.0106 -6.1897 5.9581 H 0 0 0 0 0 0 7.3962 -4.4433 6.6920 H 0 0 0 0 0 0 5.9361 -3.3217 5.0358 H 0 0 0 0 0 0 1.5112 -2.0352 -2.8218 H 0 0 0 0 0 0 -0.5835 -0.8031 -3.0513 H 0 0 0 0 0 0 0.3613 1.4994 0.4808 H 0 0 0 0 0 0 2.4755 0.2657 0.7125 H 0 0 0 0 0 0 -0.6805 2.7618 -0.6486 H 0 0 0 0 0 0 -5.6205 5.7715 -3.0931 H 0 0 0 0 0 0 -6.5830 4.7228 -2.0828 H 0 0 0 0 0 0 -6.9773 7.2582 -1.7714 H 0 0 0 0 0 0 -6.6978 6.3404 -0.3118 H 0 0 0 0 0 0 -4.5665 7.9424 -1.7783 H 0 0 0 0 0 0 -5.3439 8.4497 -0.3001 H 0 0 0 0 0 0 -3.0436 7.3917 -0.0057 H 0 0 0 0 0 0 -4.3115 6.6882 0.9697 H 0 0 0 0 0 0 -2.7853 5.7210 1.8981 H 0 0 0 0 0 0 -1.1077 5.7205 2.4377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 41 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 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 46 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 27 33 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01785413 > 2_S_15_4_1_3 > 14.0899 > 8.47537e-05 > 1 > 2_S_15_4_1_3 $$$$ ZINC01785415 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.1623 1.0785 -1.0552 C 0 0 0 0 0 0 0.2473 1.8930 0.1869 C 0 0 2 0 0 0 0.5996 2.8833 -0.1013 H 0 0 0 0 0 0 1.4361 1.2365 0.9078 C 0 0 0 0 0 0 2.4379 0.9037 0.2740 O 0 0 0 0 0 0 1.3086 1.0687 2.2320 N 0 0 0 0 0 0 2.2501 0.5206 3.0375 N 0 0 0 0 0 0 1.9670 0.4211 4.2872 C 0 0 0 0 0 0 2.9065 -0.1566 5.2614 C 0 0 0 0 0 0 4.1780 -0.6387 4.8712 C 0 0 0 0 0 0 5.0574 -1.1869 5.8257 C 0 0 0 0 0 0 4.6741 -1.2581 7.1785 C 0 0 0 0 0 0 3.4107 -0.7807 7.5758 C 0 0 0 0 0 0 2.5312 -0.2325 6.6210 C 0 0 0 0 0 0 -0.8519 1.9857 1.1007 O 0 0 0 0 0 0 -1.8680 2.8894 0.8697 C 0 0 0 0 0 0 -1.9061 3.8085 -0.2082 C 0 0 0 0 0 0 -2.9895 4.6977 -0.3531 C 0 0 0 0 0 0 -4.0618 4.6819 0.5696 C 0 0 0 0 0 0 -4.0151 3.7761 1.6500 C 0 0 0 0 0 0 -2.9316 2.8883 1.7932 C 0 0 0 0 0 0 -5.2207 5.6321 0.4419 C 0 0 0 0 0 0 -5.8294 6.0062 1.4430 O 0 0 0 0 0 0 -5.5291 5.9658 -0.8217 N 0 0 0 0 0 0 -6.5080 6.7818 -1.3001 C 0 0 0 0 0 0 -6.5655 7.3109 -2.5788 C 0 0 0 0 0 0 -7.7705 8.0634 -2.8257 C 0 0 0 0 0 0 -8.5758 8.1374 -1.7184 C 0 0 0 0 0 0 -7.9055 7.2819 -0.3674 S 0 0 0 0 0 0 -9.8943 8.8339 -1.6304 C 0 0 0 0 0 0 -10.1349 9.7627 -2.8320 C 0 0 0 0 0 0 -9.6794 9.1061 -4.1482 C 0 0 0 0 0 0 -8.1848 8.7254 -4.1197 C 0 0 0 0 0 0 -5.4785 7.0685 -3.5848 C 0 0 0 0 0 0 -4.8140 6.0370 -3.6245 O 0 0 0 0 0 0 -5.1858 8.0898 -4.3797 N 0 0 0 0 0 0 -0.4561 0.0660 -0.7773 H 0 0 0 0 0 0 0.6643 0.9996 -1.7624 H 0 0 0 0 0 0 -1.0007 1.5315 -1.5818 H 0 0 0 0 0 0 0.4412 1.3617 2.6590 H 0 0 0 0 0 0 1.0026 0.7707 4.6598 H 0 0 0 0 0 0 4.4864 -0.5908 3.8357 H 0 0 0 0 0 0 6.0262 -1.5524 5.5171 H 0 0 0 0 0 0 5.3492 -1.6788 7.9101 H 0 0 0 0 0 0 3.1159 -0.8351 8.6139 H 0 0 0 0 0 0 1.5651 0.1297 6.9417 H 0 0 0 0 0 0 -1.1186 3.8571 -0.9437 H 0 0 0 0 0 0 -2.9798 5.3943 -1.1794 H 0 0 0 0 0 0 -4.8186 3.7618 2.3736 H 0 0 0 0 0 0 -2.9180 2.1982 2.6238 H 0 0 0 0 0 0 -4.9287 5.5632 -1.5291 H 0 0 0 0 0 0 -10.6831 8.0817 -1.5909 H 0 0 0 0 0 0 -9.9626 9.3982 -0.6995 H 0 0 0 0 0 0 -11.1853 10.0520 -2.8808 H 0 0 0 0 0 0 -9.5682 10.6838 -2.6891 H 0 0 0 0 0 0 -10.2720 8.2035 -4.3053 H 0 0 0 0 0 0 -9.8858 9.7589 -4.9969 H 0 0 0 0 0 0 -7.9687 8.0790 -4.9714 H 0 0 0 0 0 0 -7.5994 9.6335 -4.2637 H 0 0 0 0 0 0 -5.6821 8.9582 -4.2730 H 0 0 0 0 0 0 -4.4320 7.9801 -5.0384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 41 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 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 46 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 27 33 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01785415 > 2_R_15_4_1_3 > 13.9016 > 7.44125e-05 > 1 > 2_R_15_4_1_3 $$$$ ZINC01794673 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 8.3684 -3.1820 2.7574 C 0 0 0 0 0 0 7.1361 -2.4837 2.1697 C 0 0 0 0 0 0 7.3149 -0.9617 2.0642 C 0 0 0 0 0 0 6.0850 -0.2597 1.4770 C 0 0 0 0 0 0 6.3501 1.1341 1.4221 O 0 0 0 0 0 0 5.3784 1.9665 0.9115 C 0 0 0 0 0 0 4.1112 1.5290 0.4533 C 0 0 0 0 0 0 3.1822 2.4537 -0.0607 C 0 0 0 0 0 0 3.5020 3.8234 -0.1155 C 0 0 0 0 0 0 4.7558 4.2780 0.3542 C 0 0 0 0 0 0 5.6862 3.3398 0.8501 C 0 0 0 0 0 0 5.1265 5.7310 0.2953 C 0 0 0 0 0 0 6.2880 6.0708 0.0807 O 0 0 0 0 0 0 4.1157 6.5705 0.5768 N 0 0 0 0 0 0 4.0890 7.9914 0.5887 C 0 0 0 0 0 0 2.9682 8.6065 1.1902 C 0 0 0 0 0 0 2.8546 10.0102 1.2231 C 0 0 0 0 0 0 3.8608 10.8050 0.6433 C 0 0 0 0 0 0 4.9822 10.2081 0.0393 C 0 0 0 0 0 0 5.0960 8.8038 0.0077 C 0 0 0 0 0 0 3.7115 12.5919 0.6540 S 0 0 0 0 0 0 2.5811 13.0049 1.4998 O 0 0 0 0 0 0 5.0460 13.1810 0.8425 O 0 0 0 0 0 0 3.2817 13.0181 -0.9632 N 0 0 0 0 0 0 2.3822 12.4854 -1.8078 C 0 0 0 0 0 0 2.1077 13.1335 -3.0187 C 0 0 0 0 0 0 1.1722 12.5248 -3.8605 C 0 0 0 0 0 0 0.5710 11.3695 -3.5297 N 0 0 0 0 0 0 0.9088 10.8370 -2.3596 C 0 0 0 0 0 0 1.7796 11.3313 -1.4940 N 0 0 0 0 0 0 0.3450 9.6705 -1.9738 O 0 0 0 0 0 0 -0.6091 9.0634 -2.8379 C 0 0 0 0 0 0 0.8619 13.1227 -5.0626 O 0 0 0 0 0 0 -0.0976 12.4821 -5.8959 C 0 0 0 0 0 0 8.5863 -2.8198 3.7627 H 0 0 0 0 0 0 8.2129 -4.2594 2.8201 H 0 0 0 0 0 0 9.2516 -3.0102 2.1412 H 0 0 0 0 0 0 6.2665 -2.7079 2.7889 H 0 0 0 0 0 0 6.9260 -2.8966 1.1822 H 0 0 0 0 0 0 8.1838 -0.7358 1.4447 H 0 0 0 0 0 0 7.5251 -0.5470 3.0509 H 0 0 0 0 0 0 5.2136 -0.4538 2.1044 H 0 0 0 0 0 0 5.8815 -0.6451 0.4766 H 0 0 0 0 0 0 3.8303 0.4874 0.4783 H 0 0 0 0 0 0 2.2241 2.1076 -0.4206 H 0 0 0 0 0 0 2.7842 4.5141 -0.5345 H 0 0 0 0 0 0 6.6547 3.6782 1.1921 H 0 0 0 0 0 0 3.2642 6.1080 0.8486 H 0 0 0 0 0 0 2.1816 8.0116 1.6308 H 0 0 0 0 0 0 1.9936 10.4850 1.6706 H 0 0 0 0 0 0 5.7459 10.8322 -0.4007 H 0 0 0 0 0 0 5.9617 8.3768 -0.4760 H 0 0 0 0 0 0 3.7037 13.8798 -1.2561 H 0 0 0 0 0 0 2.5770 14.0609 -3.3087 H 0 0 0 0 0 0 -0.9714 8.1408 -2.3856 H 0 0 0 0 0 0 -1.4694 9.7145 -3.0003 H 0 0 0 0 0 0 -0.1672 8.8100 -3.8027 H 0 0 0 0 0 0 0.2356 11.4864 -6.1922 H 0 0 0 0 0 0 -1.0644 12.3995 -5.3972 H 0 0 0 0 0 0 -0.2402 13.0687 -6.8030 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 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 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 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 53 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC01794673 > -124.604 > 7.87078e-05 > 1 $$$$ ZINC01798232 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.7455 5.0799 -1.3641 C 0 0 0 0 0 0 1.3331 4.6483 0.0482 C 0 0 0 0 0 0 0.4402 3.5038 0.0130 N 0 0 0 0 0 0 -0.9410 3.4590 0.0667 C 0 0 0 0 0 0 -1.3029 2.1372 -0.0033 C 0 0 0 0 0 0 -0.0543 1.4481 -0.1138 C 0 0 0 0 0 0 0.9765 2.2762 -0.1040 N 0 0 0 0 0 0 0.2132 -0.0262 -0.2323 C 0 0 0 0 0 0 -2.6638 1.5889 0.0275 C 0 0 0 0 0 0 -2.8858 0.3282 -0.0706 N 0 0 0 0 0 0 -4.1733 -0.0832 -0.0314 N 0 0 0 0 0 0 -4.5554 -1.3606 -0.2002 C 0 0 0 0 0 0 -3.7512 -2.2780 -0.3875 O 0 0 0 0 0 0 -6.0649 -1.6648 -0.1522 C 0 0 1 0 0 0 -6.4542 -1.2634 0.7818 H 0 0 0 0 0 0 -6.7893 -1.0352 -1.3351 C 0 0 0 0 0 0 -7.2766 0.3767 -1.2983 C 0 0 0 0 0 0 -7.2204 1.1824 -0.1321 C 0 0 0 0 0 0 -7.6743 2.5154 -0.1572 C 0 0 0 0 0 0 -8.1977 3.0622 -1.3422 C 0 0 0 0 0 0 -8.2795 2.2701 -2.5016 C 0 0 0 0 0 0 -7.8291 0.9319 -2.4827 C 0 0 0 0 0 0 -7.9458 0.0740 -3.7111 C 0 0 0 0 0 0 -8.4012 0.4966 -4.7699 O 0 0 0 0 0 0 -7.5139 -1.1894 -3.5523 N 0 0 0 0 0 0 -7.5820 -1.8120 -4.3439 H 0 0 0 0 0 0 -6.9376 -1.7302 -2.4223 N 0 0 0 0 0 0 -6.2402 -3.1151 -0.0945 N 0 0 0 0 0 0 -6.9658 -3.7811 0.8042 C 0 0 0 0 0 0 -7.7235 -3.2242 1.5967 O 0 0 0 0 0 0 -6.8512 -5.2762 0.7438 C 0 0 0 0 0 0 -5.6283 -5.9003 0.3999 C 0 0 0 0 0 0 -5.5333 -7.3056 0.3613 C 0 0 0 0 0 0 -6.6546 -8.0973 0.6745 C 0 0 0 0 0 0 -7.8699 -7.4841 1.0337 C 0 0 0 0 0 0 -7.9653 -6.0790 1.0730 C 0 0 0 0 0 0 -1.7652 4.7036 0.1806 C 0 0 0 0 0 0 2.4231 5.9326 -1.3298 H 0 0 0 0 0 0 2.2570 4.2679 -1.8826 H 0 0 0 0 0 0 0.8779 5.3616 -1.9607 H 0 0 0 0 0 0 0.8487 5.4691 0.5766 H 0 0 0 0 0 0 2.2158 4.3818 0.6316 H 0 0 0 0 0 0 -0.1777 -0.5637 0.6315 H 0 0 0 0 0 0 -0.2636 -0.4382 -1.1215 H 0 0 0 0 0 0 1.2802 -0.2395 -0.3000 H 0 0 0 0 0 0 -3.4939 2.2879 0.1363 H 0 0 0 0 0 0 -4.8610 0.6425 0.0954 H 0 0 0 0 0 0 -6.8495 0.8052 0.8078 H 0 0 0 0 0 0 -7.6328 3.1192 0.7384 H 0 0 0 0 0 0 -8.5516 4.0837 -1.3605 H 0 0 0 0 0 0 -8.6982 2.6860 -3.4083 H 0 0 0 0 0 0 -5.6245 -3.6431 -0.6947 H 0 0 0 0 0 0 -4.7511 -5.3092 0.1751 H 0 0 0 0 0 0 -4.5970 -7.7762 0.0974 H 0 0 0 0 0 0 -6.5804 -9.1749 0.6471 H 0 0 0 0 0 0 -8.7288 -8.0902 1.2833 H 0 0 0 0 0 0 -8.8985 -5.6119 1.3562 H 0 0 0 0 0 0 -1.4106 5.4686 -0.5104 H 0 0 0 0 0 0 -2.8125 4.5175 -0.0525 H 0 0 0 0 0 0 -1.7108 5.1088 1.1910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 7 1 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 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 47 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 28 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 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 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 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC01798232 > 14_R_28_12_16_15 > -1.4793 > 9.00941e-05 > 1 > 14_R_28_12_16_15 $$$$ ZINC01798232 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.8549 4.9295 -1.6233 C 0 0 0 0 0 0 1.2749 4.7957 -0.2103 C 0 0 0 0 0 0 0.4042 3.6388 -0.1024 N 0 0 0 0 0 0 -0.9726 3.5565 -0.2050 C 0 0 0 0 0 0 -1.3104 2.2382 -0.0292 C 0 0 0 0 0 0 -0.0509 1.5866 0.1589 C 0 0 0 0 0 0 0.9626 2.4348 0.1139 N 0 0 0 0 0 0 0.2435 0.1309 0.3906 C 0 0 0 0 0 0 -2.6594 1.6603 -0.0410 C 0 0 0 0 0 0 -2.8555 0.4016 0.1177 N 0 0 0 0 0 0 -4.1344 -0.0379 0.0966 N 0 0 0 0 0 0 -4.4831 -1.3369 0.1443 C 0 0 0 0 0 0 -3.6502 -2.2433 0.2253 O 0 0 0 0 0 0 -5.9884 -1.6782 0.1406 C 0 0 1 0 0 0 -6.4024 -1.3201 1.0814 H 0 0 0 0 0 0 -6.6000 -0.9679 -1.0417 C 0 0 0 0 0 0 -7.1774 0.3321 -0.9997 C 0 0 0 0 0 0 -7.2759 1.1039 0.1882 C 0 0 0 0 0 0 -7.8457 2.3925 0.1533 C 0 0 0 0 0 0 -8.3108 2.9307 -1.0607 C 0 0 0 0 0 0 -8.2194 2.1764 -2.2461 C 0 0 0 0 0 0 -7.6612 0.8759 -2.2176 C 0 0 0 0 0 0 -7.5519 0.0822 -3.3824 C 0 0 0 0 0 0 -8.0457 0.5281 -4.5711 O 0 0 0 0 0 0 -6.9893 -1.1413 -3.3588 N 0 0 0 0 0 0 -8.8682 0.9694 -4.4485 H 0 0 0 0 0 0 -6.5217 -1.6503 -2.2167 N 0 0 0 0 0 0 -6.1919 -3.1213 0.0425 N 0 0 0 0 0 0 -6.9309 -3.8543 0.8726 C 0 0 0 0 0 0 -7.6196 -3.3618 1.7655 O 0 0 0 0 0 0 -6.9303 -5.3314 0.6065 C 0 0 0 0 0 0 -5.7709 -5.9846 0.1248 C 0 0 0 0 0 0 -5.7817 -7.3745 -0.1062 C 0 0 0 0 0 0 -6.9459 -8.1234 0.1508 C 0 0 0 0 0 0 -8.0982 -7.4836 0.6459 C 0 0 0 0 0 0 -8.0877 -6.0938 0.8773 C 0 0 0 0 0 0 -1.8163 4.7660 -0.4625 C 0 0 0 0 0 0 2.5151 5.7935 -1.6947 H 0 0 0 0 0 0 2.4343 4.0442 -1.8887 H 0 0 0 0 0 0 1.0653 5.0452 -2.3656 H 0 0 0 0 0 0 0.7211 5.6926 0.0661 H 0 0 0 0 0 0 2.0811 4.6922 0.5176 H 0 0 0 0 0 0 -0.2392 -0.2243 1.3008 H 0 0 0 0 0 0 -0.1231 -0.4768 -0.4365 H 0 0 0 0 0 0 1.3133 -0.0549 0.4886 H 0 0 0 0 0 0 -3.5033 2.3348 -0.1905 H 0 0 0 0 0 0 -4.8428 0.6736 -0.0044 H 0 0 0 0 0 0 -6.9581 0.7287 1.1492 H 0 0 0 0 0 0 -7.9327 2.9724 1.0626 H 0 0 0 0 0 0 -8.7400 3.9236 -1.0797 H 0 0 0 0 0 0 -8.5601 2.6117 -3.1730 H 0 0 0 0 0 0 -5.6818 -3.5811 -0.6958 H 0 0 0 0 0 0 -4.8621 -5.4290 -0.0609 H 0 0 0 0 0 0 -4.8937 -7.8668 -0.4761 H 0 0 0 0 0 0 -6.9529 -9.1893 -0.0254 H 0 0 0 0 0 0 -8.9898 -8.0580 0.8513 H 0 0 0 0 0 0 -8.9727 -5.6073 1.2634 H 0 0 0 0 0 0 -1.3867 5.3766 -1.2569 H 0 0 0 0 0 0 -2.8251 4.4963 -0.7714 H 0 0 0 0 0 0 -1.8902 5.3805 0.4346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 7 1 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 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 47 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 28 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 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 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 23 25 1 0 0 0 23 24 1 0 0 0 24 26 1 0 0 0 25 27 2 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC01798232 > 14_R_28_12_16_15 > -1.39366 > 0.000139137 > 1 > 14_R_28_12_16_15 $$$$ ZINC01798235 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 15.0865 1.4696 4.4053 C 0 0 0 0 0 0 14.9139 1.6911 2.8980 C 0 0 0 0 0 0 13.5204 1.5878 2.5033 N 0 0 0 0 0 0 12.8276 0.5105 1.9814 C 0 0 0 0 0 0 11.5349 0.9243 1.7793 C 0 0 0 0 0 0 11.5391 2.2833 2.2258 C 0 0 0 0 0 0 12.7292 2.6641 2.6580 N 0 0 0 0 0 0 10.4131 3.2784 2.2605 C 0 0 0 0 0 0 10.4271 0.1332 1.2307 C 0 0 0 0 0 0 9.2518 0.6286 1.0846 N 0 0 0 0 0 0 8.2949 -0.1766 0.5705 N 0 0 0 0 0 0 7.0452 0.2316 0.2912 C 0 0 0 0 0 0 6.6577 1.3845 0.5013 O 0 0 0 0 0 0 6.0767 -0.8024 -0.3140 C 0 0 2 0 0 0 6.0643 -1.6695 0.3439 H 0 0 0 0 0 0 6.5168 -1.2129 -1.7133 C 0 0 0 0 0 0 7.5072 -2.3090 -1.9367 C 0 0 0 0 0 0 8.0051 -3.1247 -0.8884 C 0 0 0 0 0 0 8.9545 -4.1314 -1.1506 C 0 0 0 0 0 0 9.4156 -4.3448 -2.4616 C 0 0 0 0 0 0 8.9164 -3.5582 -3.5154 C 0 0 0 0 0 0 7.9621 -2.5492 -3.2602 C 0 0 0 0 0 0 7.4032 -1.7297 -4.3893 C 0 0 0 0 0 0 7.7637 -1.8779 -5.5533 O 0 0 0 0 0 0 6.4781 -0.8270 -4.0187 N 0 0 0 0 0 0 6.0608 -0.2585 -4.7409 H 0 0 0 0 0 0 6.0570 -0.5543 -2.7342 N 0 0 0 0 0 0 4.7286 -0.2369 -0.2933 N 0 0 0 0 0 0 3.6435 -0.8177 0.2194 C 0 0 0 0 0 0 3.6234 -1.9919 0.5846 O 0 0 0 0 0 0 2.4131 0.0403 0.2616 C 0 0 0 0 0 0 1.1406 -0.5495 0.0970 C 0 0 0 0 0 0 -0.0248 0.2405 0.1472 C 0 0 0 0 0 0 0.0736 1.6267 0.3731 C 0 0 0 0 0 0 1.3367 2.2213 0.5556 C 0 0 0 0 0 0 2.5027 1.4318 0.5050 C 0 0 0 0 0 0 13.4936 -0.8069 1.7321 C 0 0 0 0 0 0 16.1331 1.5585 4.6959 H 0 0 0 0 0 0 14.5190 2.2088 4.9721 H 0 0 0 0 0 0 14.7362 0.4812 4.7024 H 0 0 0 0 0 0 15.5048 0.9713 2.3320 H 0 0 0 0 0 0 15.2807 2.6803 2.6198 H 0 0 0 0 0 0 9.5954 2.9196 2.8853 H 0 0 0 0 0 0 10.7360 4.2408 2.6582 H 0 0 0 0 0 0 10.0143 3.4504 1.2608 H 0 0 0 0 0 0 10.6297 -0.8992 0.9432 H 0 0 0 0 0 0 8.5821 -1.1199 0.3621 H 0 0 0 0 0 0 7.6679 -3.0179 0.1304 H 0 0 0 0 0 0 9.3232 -4.7517 -0.3457 H 0 0 0 0 0 0 10.1402 -5.1213 -2.6643 H 0 0 0 0 0 0 9.2587 -3.7343 -4.5265 H 0 0 0 0 0 0 4.6712 0.7377 -0.5483 H 0 0 0 0 0 0 1.0604 -1.6148 -0.0697 H 0 0 0 0 0 0 -0.9939 -0.2189 0.0161 H 0 0 0 0 0 0 -0.8202 2.2323 0.4144 H 0 0 0 0 0 0 1.4116 3.2832 0.7411 H 0 0 0 0 0 0 3.4623 1.9030 0.6668 H 0 0 0 0 0 0 14.1409 -0.7497 0.8570 H 0 0 0 0 0 0 14.1041 -1.1009 2.5860 H 0 0 0 0 0 0 12.7683 -1.6013 1.5629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 7 1 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 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 47 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 28 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 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 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 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC01798235 > 14_S_28_12_16_15 > -1.47135 > 9.45545e-05 > 1 > 14_S_28_12_16_15 $$$$ ZINC01798235 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 15.3449 1.3057 4.1069 C 0 0 0 0 0 0 14.9804 1.8088 2.7052 C 0 0 0 0 0 0 13.5614 1.6543 2.4390 N 0 0 0 0 0 0 12.8923 0.6434 1.7734 C 0 0 0 0 0 0 11.5581 0.9637 1.7935 C 0 0 0 0 0 0 11.5160 2.2001 2.5116 C 0 0 0 0 0 0 12.7177 2.5966 2.8954 N 0 0 0 0 0 0 10.3328 3.0578 2.8636 C 0 0 0 0 0 0 10.4538 0.1966 1.2052 C 0 0 0 0 0 0 9.2360 0.5935 1.2910 N 0 0 0 0 0 0 8.2856 -0.1818 0.7210 N 0 0 0 0 0 0 6.9863 0.1601 0.6402 C 0 0 0 0 0 0 6.5510 1.2196 1.0983 O 0 0 0 0 0 0 6.0170 -0.8466 -0.0149 C 0 0 2 0 0 0 5.9604 -1.7132 0.6412 H 0 0 0 0 0 0 6.5956 -1.2058 -1.3612 C 0 0 0 0 0 0 7.4643 -2.3062 -1.6056 C 0 0 0 0 0 0 7.8611 -3.2254 -0.5985 C 0 0 0 0 0 0 8.7382 -4.2841 -0.9084 C 0 0 0 0 0 0 9.2382 -4.4328 -2.2152 C 0 0 0 0 0 0 8.8531 -3.5286 -3.2235 C 0 0 0 0 0 0 7.9616 -2.4706 -2.9242 C 0 0 0 0 0 0 7.5460 -1.5413 -3.9052 C 0 0 0 0 0 0 7.9476 -1.6773 -5.1997 O 0 0 0 0 0 0 6.7247 -0.5156 -3.6101 N 0 0 0 0 0 0 7.9437 -2.5823 -5.4592 H 0 0 0 0 0 0 6.2654 -0.3509 -2.3675 N 0 0 0 0 0 0 4.6854 -0.2639 -0.1600 N 0 0 0 0 0 0 3.5528 -0.8092 0.2787 C 0 0 0 0 0 0 3.5003 -1.9367 0.7684 O 0 0 0 0 0 0 2.3157 0.0153 0.0729 C 0 0 0 0 0 0 1.0801 -0.6226 -0.1734 C 0 0 0 0 0 0 -0.0926 0.1370 -0.3547 C 0 0 0 0 0 0 -0.0396 1.5420 -0.2807 C 0 0 0 0 0 0 1.1844 2.1864 -0.0186 C 0 0 0 0 0 0 2.3575 1.4271 0.1625 C 0 0 0 0 0 0 13.6184 -0.5267 1.1862 C 0 0 0 0 0 0 16.4090 1.4342 4.3036 H 0 0 0 0 0 0 14.7955 1.8577 4.8706 H 0 0 0 0 0 0 15.1051 0.2488 4.2225 H 0 0 0 0 0 0 15.5514 1.2780 1.9438 H 0 0 0 0 0 0 15.2387 2.8644 2.6067 H 0 0 0 0 0 0 9.6241 2.5087 3.4831 H 0 0 0 0 0 0 10.6300 3.9514 3.4128 H 0 0 0 0 0 0 9.8056 3.3812 1.9661 H 0 0 0 0 0 0 10.6957 -0.7302 0.6836 H 0 0 0 0 0 0 8.6104 -1.0410 0.3034 H 0 0 0 0 0 0 7.4872 -3.1718 0.4128 H 0 0 0 0 0 0 9.0273 -4.9915 -0.1423 H 0 0 0 0 0 0 9.9170 -5.2440 -2.4425 H 0 0 0 0 0 0 9.2626 -3.6428 -4.2154 H 0 0 0 0 0 0 4.6564 0.6478 -0.5897 H 0 0 0 0 0 0 1.0340 -1.7016 -0.2249 H 0 0 0 0 0 0 -1.0325 -0.3595 -0.5476 H 0 0 0 0 0 0 -0.9389 2.1248 -0.4180 H 0 0 0 0 0 0 1.2236 3.2641 0.0490 H 0 0 0 0 0 0 3.2848 1.9384 0.3812 H 0 0 0 0 0 0 14.1532 -0.2318 0.2833 H 0 0 0 0 0 0 14.3443 -0.9278 1.8938 H 0 0 0 0 0 0 12.9378 -1.3356 0.9254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 7 1 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 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 47 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 28 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 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 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 23 25 1 0 0 0 23 24 1 0 0 0 24 26 1 0 0 0 25 27 2 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC01798235 > 14_S_28_12_16_15 > -1.38962 > 0.000115183 > 1 > 14_S_28_12_16_15 $$$$ ZINC01800356 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.8959 4.5733 -0.1803 C 0 0 0 0 0 0 0.7342 3.5815 -0.0448 C 0 0 0 0 0 0 1.1936 2.1202 -0.0890 C 0 0 0 0 0 0 0.0493 1.2913 0.0438 O 0 0 0 0 0 0 0.2171 -0.0778 0.0306 C 0 0 0 0 0 0 1.4757 -0.7129 -0.1068 C 0 0 0 0 0 0 1.5723 -2.1160 -0.1119 C 0 0 0 0 0 0 0.4146 -2.9119 0.0204 C 0 0 0 0 0 0 -0.8395 -2.2810 0.1569 C 0 0 0 0 0 0 -0.9482 -0.8674 0.1629 C 0 0 0 0 0 0 -2.1460 -0.1944 0.2929 O 0 0 0 0 0 0 -3.3425 -0.9477 0.4147 C 0 0 0 0 0 0 0.4851 -4.3818 0.0191 C 0 0 0 0 0 0 1.5976 -5.0125 -0.1103 N 0 0 0 0 0 0 1.5524 -6.3652 -0.0977 N 0 0 0 0 0 0 2.6247 -7.1528 -0.2902 C 0 0 0 0 0 0 3.7581 -6.7024 -0.4806 O 0 0 0 0 0 0 2.4022 -8.6768 -0.2657 C 0 0 1 0 0 0 1.8821 -8.9222 0.6585 H 0 0 0 0 0 0 1.5801 -9.1295 -1.4655 C 0 0 0 0 0 0 0.0862 -9.1170 -1.4461 C 0 0 0 0 0 0 -0.6680 -8.8120 -0.2840 C 0 0 0 0 0 0 -2.0757 -8.7943 -0.3253 C 0 0 0 0 0 0 -2.7521 -9.0877 -1.5226 C 0 0 0 0 0 0 -2.0193 -9.4124 -2.6784 C 0 0 0 0 0 0 -0.6078 -9.4350 -2.6434 C 0 0 0 0 0 0 0.1760 -9.8135 -3.8685 C 0 0 0 0 0 0 -0.3618 -10.0863 -4.9378 O 0 0 0 0 0 0 1.5092 -9.8307 -3.6946 N 0 0 0 0 0 0 2.0824 -10.0911 -4.4835 H 0 0 0 0 0 0 2.1983 -9.4855 -2.5511 N 0 0 0 0 0 0 3.7084 -9.3304 -0.2029 N 0 0 0 0 0 0 4.0838 -10.2473 0.6894 C 0 0 0 0 0 0 3.2983 -10.7799 1.4714 O 0 0 0 0 0 0 5.5301 -10.6442 0.6351 C 0 0 0 0 0 0 6.5331 -9.7012 0.3064 C 0 0 0 0 0 0 7.8880 -10.0865 0.2734 C 0 0 0 0 0 0 8.2521 -11.4122 0.5770 C 0 0 0 0 0 0 7.2617 -12.3519 0.9211 C 0 0 0 0 0 0 5.9069 -11.9671 0.9547 C 0 0 0 0 0 0 2.6183 4.4473 0.6266 H 0 0 0 0 0 0 2.4213 4.4384 -1.1262 H 0 0 0 0 0 0 1.5347 5.6014 -0.1450 H 0 0 0 0 0 0 0.0115 3.7561 -0.8427 H 0 0 0 0 0 0 0.2064 3.7649 0.8919 H 0 0 0 0 0 0 1.8960 1.9286 0.7239 H 0 0 0 0 0 0 1.6983 1.9197 -1.0355 H 0 0 0 0 0 0 2.3876 -0.1459 -0.2106 H 0 0 0 0 0 0 2.5453 -2.5760 -0.2185 H 0 0 0 0 0 0 -1.7169 -2.9002 0.2568 H 0 0 0 0 0 0 -4.1879 -0.2651 0.5008 H 0 0 0 0 0 0 -3.5121 -1.5721 -0.4634 H 0 0 0 0 0 0 -3.3315 -1.5719 1.3091 H 0 0 0 0 0 0 -0.4492 -4.9346 0.1311 H 0 0 0 0 0 0 0.6394 -6.7720 0.0320 H 0 0 0 0 0 0 -0.1997 -8.6019 0.6644 H 0 0 0 0 0 0 -2.6414 -8.5661 0.5671 H 0 0 0 0 0 0 -3.8327 -9.0794 -1.5533 H 0 0 0 0 0 0 -2.5406 -9.6546 -3.5949 H 0 0 0 0 0 0 4.4171 -8.9237 -0.7948 H 0 0 0 0 0 0 6.2747 -8.6739 0.0891 H 0 0 0 0 0 0 8.6491 -9.3621 0.0211 H 0 0 0 0 0 0 9.2914 -11.7065 0.5538 H 0 0 0 0 0 0 7.5402 -13.3674 1.1633 H 0 0 0 0 0 0 5.1499 -12.6900 1.2263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 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 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 55 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 32 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 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 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 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC01800356 > 18_R_32_16_20_19 > 20.3149 > 6.6602e-05 > 1 > 18_R_32_16_20_19 $$$$ ZINC01800356 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.7995 4.6286 0.1473 C 0 0 0 0 0 0 0.6474 3.6256 0.0123 C 0 0 0 0 0 0 1.1213 2.1689 0.0546 C 0 0 0 0 0 0 -0.0150 1.3288 -0.0775 O 0 0 0 0 0 0 0.1676 -0.0385 -0.0737 C 0 0 0 0 0 0 1.4322 -0.6611 0.0669 C 0 0 0 0 0 0 1.5439 -2.0630 0.0625 C 0 0 0 0 0 0 0.3955 -2.8704 -0.0818 C 0 0 0 0 0 0 -0.8642 -2.2520 -0.2230 C 0 0 0 0 0 0 -0.9881 -0.8396 -0.2203 C 0 0 0 0 0 0 -2.1923 -0.1787 -0.3537 O 0 0 0 0 0 0 -3.3741 -0.9432 -0.5333 C 0 0 0 0 0 0 0.4819 -4.3395 -0.0881 C 0 0 0 0 0 0 1.6010 -4.9586 0.0382 N 0 0 0 0 0 0 1.5702 -6.3119 0.0207 N 0 0 0 0 0 0 2.6679 -7.0907 0.0477 C 0 0 0 0 0 0 3.8091 -6.6256 0.1060 O 0 0 0 0 0 0 2.4631 -8.6205 0.0496 C 0 0 1 0 0 0 1.9860 -8.8817 0.9923 H 0 0 0 0 0 0 1.5809 -8.9479 -1.1297 C 0 0 0 0 0 0 0.1613 -9.0356 -1.0839 C 0 0 0 0 0 0 -0.5930 -8.8581 0.1062 C 0 0 0 0 0 0 -1.9995 -8.9418 0.0752 C 0 0 0 0 0 0 -2.6695 -9.1901 -1.1369 C 0 0 0 0 0 0 -1.9343 -9.3689 -2.3243 C 0 0 0 0 0 0 -0.5205 -9.3003 -2.2998 C 0 0 0 0 0 0 0.2587 -9.4767 -3.4663 C 0 0 0 0 0 0 -0.3343 -9.7849 -4.6533 O 0 0 0 0 0 0 1.6017 -9.3772 -3.4461 N 0 0 0 0 0 0 -1.0627 -10.3670 -4.5244 H 0 0 0 0 0 0 2.2448 -9.1149 -2.3061 N 0 0 0 0 0 0 3.7445 -9.3146 -0.0516 N 0 0 0 0 0 0 4.1801 -10.2563 0.7827 C 0 0 0 0 0 0 3.4858 -10.7220 1.6854 O 0 0 0 0 0 0 5.5622 -10.7739 0.5093 C 0 0 0 0 0 0 6.5749 -9.9200 0.0108 C 0 0 0 0 0 0 7.8715 -10.4176 -0.2270 C 0 0 0 0 0 0 8.1689 -11.7677 0.0399 C 0 0 0 0 0 0 7.1715 -12.6193 0.5516 C 0 0 0 0 0 0 5.8749 -12.1221 0.7898 C 0 0 0 0 0 0 2.3274 4.4980 1.0924 H 0 0 0 0 0 0 2.5221 4.5103 -0.6606 H 0 0 0 0 0 0 1.4282 5.6532 0.1132 H 0 0 0 0 0 0 0.1169 3.8046 -0.9237 H 0 0 0 0 0 0 -0.0760 3.7924 0.8113 H 0 0 0 0 0 0 1.6290 1.9725 1.0003 H 0 0 0 0 0 0 1.8246 1.9850 -0.7593 H 0 0 0 0 0 0 2.3374 -0.0853 0.1799 H 0 0 0 0 0 0 2.5212 -2.5133 0.1705 H 0 0 0 0 0 0 -1.7340 -2.8800 -0.3333 H 0 0 0 0 0 0 -4.2243 -0.2689 -0.6354 H 0 0 0 0 0 0 -3.3239 -1.5488 -1.4391 H 0 0 0 0 0 0 -3.5666 -1.5873 0.3256 H 0 0 0 0 0 0 -0.4458 -4.9020 -0.2069 H 0 0 0 0 0 0 0.6557 -6.7308 -0.0608 H 0 0 0 0 0 0 -0.1279 -8.6912 1.0659 H 0 0 0 0 0 0 -2.5709 -8.8200 0.9859 H 0 0 0 0 0 0 -3.7499 -9.2448 -1.1528 H 0 0 0 0 0 0 -2.4651 -9.5363 -3.2487 H 0 0 0 0 0 0 4.3469 -9.0034 -0.7978 H 0 0 0 0 0 0 6.3698 -8.8763 -0.1829 H 0 0 0 0 0 0 8.6394 -9.7610 -0.6098 H 0 0 0 0 0 0 9.1637 -12.1481 -0.1415 H 0 0 0 0 0 0 7.4002 -13.6535 0.7646 H 0 0 0 0 0 0 5.1134 -12.7780 1.1885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 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 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 55 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 32 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 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 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 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC01800356 > 18_R_32_16_20_19 > 20.3075 > 7.16883e-05 > 1 > 18_R_32_16_20_19 $$$$ ZINC01800361 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.8992 4.5715 0.1953 C 0 0 0 0 0 0 0.7350 3.5810 0.0720 C 0 0 0 0 0 0 1.1951 2.1195 0.0915 C 0 0 0 0 0 0 0.0483 1.2919 -0.0276 O 0 0 0 0 0 0 0.2163 -0.0773 -0.0324 C 0 0 0 0 0 0 1.4774 -0.7137 0.0733 C 0 0 0 0 0 0 1.5739 -2.1167 0.0614 C 0 0 0 0 0 0 0.4137 -2.9113 -0.0566 C 0 0 0 0 0 0 -0.8428 -2.2791 -0.1615 C 0 0 0 0 0 0 -0.9515 -0.8656 -0.1502 C 0 0 0 0 0 0 -2.1516 -0.1914 -0.2493 O 0 0 0 0 0 0 -3.3502 -0.9435 -0.3556 C 0 0 0 0 0 0 0.4842 -4.3812 -0.0724 C 0 0 0 0 0 0 1.5989 -5.0130 0.0282 N 0 0 0 0 0 0 1.5534 -6.3656 0.0020 N 0 0 0 0 0 0 2.6293 -7.1550 0.1649 C 0 0 0 0 0 0 3.7662 -6.7065 0.3377 O 0 0 0 0 0 0 2.4061 -8.6787 0.1284 C 0 0 2 0 0 0 1.8680 -8.9142 -0.7880 H 0 0 0 0 0 0 1.6079 -9.1443 1.3392 C 0 0 0 0 0 0 0.1139 -9.1318 1.3494 C 0 0 0 0 0 0 -0.6630 -8.8145 0.2058 C 0 0 0 0 0 0 -2.0696 -8.7974 0.2750 C 0 0 0 0 0 0 -2.7223 -9.1038 1.4822 C 0 0 0 0 0 0 -1.9669 -9.4408 2.6198 C 0 0 0 0 0 0 -0.5564 -9.4628 2.5567 C 0 0 0 0 0 0 0.2514 -9.8543 3.7620 C 0 0 0 0 0 0 -0.2652 -10.1387 4.8386 O 0 0 0 0 0 0 1.5809 -9.8695 3.5616 N 0 0 0 0 0 0 2.1696 -10.1382 4.3362 H 0 0 0 0 0 0 2.2473 -9.5119 2.4085 N 0 0 0 0 0 0 3.7109 -9.3314 0.0328 N 0 0 0 0 0 0 4.0685 -10.2385 -0.8765 C 0 0 0 0 0 0 3.2677 -10.7629 -1.6486 O 0 0 0 0 0 0 5.5156 -10.6359 -0.8550 C 0 0 0 0 0 0 6.5249 -9.6962 -0.5361 C 0 0 0 0 0 0 7.8802 -10.0817 -0.5340 C 0 0 0 0 0 0 8.2381 -11.4041 -0.8589 C 0 0 0 0 0 0 7.2411 -12.3401 -1.1935 C 0 0 0 0 0 0 5.8858 -11.9552 -1.1962 C 0 0 0 0 0 0 2.4432 4.4265 1.1291 H 0 0 0 0 0 0 2.6056 4.4543 -0.6270 H 0 0 0 0 0 0 1.5375 5.5999 0.1781 H 0 0 0 0 0 0 0.1889 3.7744 -0.8520 H 0 0 0 0 0 0 0.0283 3.7470 0.8860 H 0 0 0 0 0 0 1.7184 1.9089 1.0257 H 0 0 0 0 0 0 1.8813 1.9367 -0.7371 H 0 0 0 0 0 0 2.3911 -0.1477 0.1652 H 0 0 0 0 0 0 2.5487 -2.5777 0.1439 H 0 0 0 0 0 0 -1.7220 -2.8973 -0.2507 H 0 0 0 0 0 0 -4.1971 -0.2601 -0.4176 H 0 0 0 0 0 0 -3.3570 -1.5580 -1.2567 H 0 0 0 0 0 0 -3.5025 -1.5773 0.5190 H 0 0 0 0 0 0 -0.4522 -4.9329 -0.1719 H 0 0 0 0 0 0 0.6380 -6.7710 -0.1141 H 0 0 0 0 0 0 -0.2135 -8.5941 -0.7494 H 0 0 0 0 0 0 -2.6529 -8.5597 -0.6035 H 0 0 0 0 0 0 -3.8022 -9.0960 1.5343 H 0 0 0 0 0 0 -2.4700 -9.6929 3.5437 H 0 0 0 0 0 0 4.4311 -8.9309 0.6149 H 0 0 0 0 0 0 6.2709 -8.6714 -0.3027 H 0 0 0 0 0 0 8.6462 -9.3600 -0.2890 H 0 0 0 0 0 0 9.2777 -11.6984 -0.8594 H 0 0 0 0 0 0 7.5146 -13.3529 -1.4520 H 0 0 0 0 0 0 5.1237 -12.6752 -1.4605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 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 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 55 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 32 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 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 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 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC01800361 > 18_S_32_16_20_19 > 20.3149 > 5.03909e-05 > 1 > 18_S_32_16_20_19 $$$$ ZINC01800361 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.8386 4.6204 -0.1692 C 0 0 0 0 0 0 0.6863 3.6199 -0.0180 C 0 0 0 0 0 0 1.1545 2.1621 -0.0817 C 0 0 0 0 0 0 0.0185 1.3246 0.0676 O 0 0 0 0 0 0 0.1966 -0.0433 0.0492 C 0 0 0 0 0 0 1.4558 -0.6686 -0.1227 C 0 0 0 0 0 0 1.5630 -2.0709 -0.1317 C 0 0 0 0 0 0 0.4154 -2.8758 0.0303 C 0 0 0 0 0 0 -0.8392 -2.2547 0.2027 C 0 0 0 0 0 0 -0.9585 -0.8420 0.2138 C 0 0 0 0 0 0 -2.1574 -0.1783 0.3775 O 0 0 0 0 0 0 -3.3377 -0.9406 0.5758 C 0 0 0 0 0 0 0.4970 -4.3451 0.0233 C 0 0 0 0 0 0 1.6112 -4.9667 -0.1313 N 0 0 0 0 0 0 1.5764 -6.3200 -0.1238 N 0 0 0 0 0 0 2.6708 -7.1020 -0.1800 C 0 0 0 0 0 0 3.8119 -6.6399 -0.2586 O 0 0 0 0 0 0 2.4610 -8.6311 -0.1896 C 0 0 2 0 0 0 1.9633 -8.8833 -1.1242 H 0 0 0 0 0 0 1.6026 -8.9651 1.0053 C 0 0 0 0 0 0 0.1820 -9.0480 0.9885 C 0 0 0 0 0 0 -0.5964 -8.8588 -0.1840 C 0 0 0 0 0 0 -2.0022 -8.9384 -0.1242 C 0 0 0 0 0 0 -2.6475 -9.1941 1.0997 C 0 0 0 0 0 0 -1.8882 -9.3846 2.2700 C 0 0 0 0 0 0 -0.4750 -9.3202 2.2163 C 0 0 0 0 0 0 0.3278 -9.5083 3.3648 C 0 0 0 0 0 0 -0.2412 -9.8241 4.5615 O 0 0 0 0 0 0 1.6704 -9.4128 3.3173 N 0 0 0 0 0 0 -0.9740 -10.4029 4.4434 H 0 0 0 0 0 0 2.2904 -9.1434 2.1662 N 0 0 0 0 0 0 3.7419 -9.3299 -0.1208 N 0 0 0 0 0 0 4.1569 -10.2663 -0.9713 C 0 0 0 0 0 0 3.4423 -10.7227 -1.8630 O 0 0 0 0 0 0 5.5427 -10.7903 -0.7310 C 0 0 0 0 0 0 6.5684 -9.9436 -0.2472 C 0 0 0 0 0 0 7.8680 -10.4471 -0.0406 C 0 0 0 0 0 0 8.1555 -11.7958 -0.3243 C 0 0 0 0 0 0 7.1448 -12.6403 -0.8217 C 0 0 0 0 0 0 5.8451 -12.1372 -1.0287 C 0 0 0 0 0 0 2.5776 4.4934 0.6224 H 0 0 0 0 0 0 2.3462 4.4957 -1.1262 H 0 0 0 0 0 0 1.4715 5.6458 -0.1193 H 0 0 0 0 0 0 -0.0530 3.7953 -0.8003 H 0 0 0 0 0 0 0.1761 3.7931 0.9303 H 0 0 0 0 0 0 1.8741 1.9696 0.7158 H 0 0 0 0 0 0 1.6417 1.9717 -1.0393 H 0 0 0 0 0 0 2.3604 -0.0947 -0.2502 H 0 0 0 0 0 0 2.5365 -2.5233 -0.2637 H 0 0 0 0 0 0 -1.7085 -2.8808 0.3263 H 0 0 0 0 0 0 -4.1834 -0.2645 0.7011 H 0 0 0 0 0 0 -3.5503 -1.5773 -0.2839 H 0 0 0 0 0 0 -3.2706 -1.5536 1.4756 H 0 0 0 0 0 0 -0.4298 -4.9057 0.1570 H 0 0 0 0 0 0 0.6624 -6.7367 -0.0265 H 0 0 0 0 0 0 -0.1510 -8.6857 -1.1519 H 0 0 0 0 0 0 -2.5922 -8.8076 -1.0217 H 0 0 0 0 0 0 -3.7275 -9.2457 1.1378 H 0 0 0 0 0 0 -2.4001 -9.5578 3.2040 H 0 0 0 0 0 0 4.3608 -9.0265 0.6151 H 0 0 0 0 0 0 6.3708 -8.9008 -0.0411 H 0 0 0 0 0 0 8.6460 -9.7958 0.3312 H 0 0 0 0 0 0 9.1526 -12.1808 -0.1667 H 0 0 0 0 0 0 7.3656 -13.6735 -1.0474 H 0 0 0 0 0 0 5.0733 -12.7876 -1.4165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 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 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 55 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 32 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 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 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 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC01800361 > 18_S_32_16_20_19 > 20.3075 > 8.76195e-05 > 1 > 18_S_32_16_20_19 $$$$ ZINC01813364 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.4354 12.4550 0.2534 C 0 0 0 0 0 0 -0.8817 11.6795 1.4381 C 0 0 0 0 0 0 -0.0365 10.6203 1.3927 C 0 0 0 0 0 0 0.3877 9.8696 2.6633 C 0 0 2 0 0 0 1.8417 9.4246 2.6994 C 0 0 0 0 0 0 2.9925 10.2349 2.7087 C 0 0 0 0 0 0 4.2535 9.5991 2.7340 C 0 0 0 0 0 0 4.3497 8.1864 2.7482 C 0 0 0 0 0 0 3.1867 7.3848 2.7395 C 0 0 0 0 0 0 1.9409 8.0386 2.7188 C 0 0 0 0 0 0 0.6521 7.4893 2.7121 N 0 0 0 0 0 0 -0.2663 8.4717 2.7224 C 0 0 0 0 0 0 -1.4844 8.3058 2.7872 O 0 0 0 0 0 0 0.3517 6.0604 2.6765 C 0 0 0 0 0 0 -0.0377 5.6021 1.2680 C 0 0 0 0 0 0 0.0188 6.3427 0.2840 O 0 0 0 0 0 0 -0.4230 4.3229 1.2468 O 0 0 0 0 0 0 -0.8315 3.7475 0.0168 C 0 0 0 0 0 0 -1.2460 2.2974 0.1764 C 0 0 0 0 0 0 -2.4354 1.8322 -0.4224 C 0 0 0 0 0 0 -2.8138 0.4816 -0.2893 C 0 0 0 0 0 0 -2.0016 -0.4094 0.4388 C 0 0 0 0 0 0 -0.8099 0.0498 1.0327 C 0 0 0 0 0 0 -0.4316 1.4002 0.8995 C 0 0 0 0 0 0 -0.0002 10.6842 3.8895 C 0 0 0 0 0 0 -0.8272 11.7507 3.8209 C 0 0 0 0 0 0 -1.3180 12.2157 2.6271 O 0 0 0 0 0 0 -1.2685 12.5078 4.8896 N 0 0 0 0 0 0 0.5013 10.2137 5.1410 C 0 0 0 0 0 0 0.8733 9.8379 6.1716 N 0 0 0 0 0 0 0.3758 10.0341 0.0920 C 0 0 0 0 0 0 1.5461 9.9092 -0.2689 O 0 0 0 0 0 0 -0.6796 9.6466 -0.6393 O 0 0 0 0 0 0 -0.4643 8.9589 -1.8570 C 0 0 0 0 0 0 -1.7708 8.4059 -2.3812 C 0 0 0 0 0 0 -2.3251 8.7485 -3.5542 C 0 0 0 0 0 0 -2.1931 11.8672 -0.2656 H 0 0 0 0 0 0 -1.8994 13.3846 0.5842 H 0 0 0 0 0 0 -0.6448 12.7082 -0.4534 H 0 0 0 0 0 0 2.9177 11.3126 2.6853 H 0 0 0 0 0 0 5.1537 10.1967 2.7359 H 0 0 0 0 0 0 5.3228 7.7173 2.7627 H 0 0 0 0 0 0 3.2648 6.3079 2.7472 H 0 0 0 0 0 0 -0.4767 5.8513 3.3540 H 0 0 0 0 0 0 1.2039 5.4793 3.0240 H 0 0 0 0 0 0 -0.0143 3.8000 -0.7041 H 0 0 0 0 0 0 -1.6640 4.3206 -0.3947 H 0 0 0 0 0 0 -3.0624 2.5100 -0.9836 H 0 0 0 0 0 0 -3.7273 0.1288 -0.7461 H 0 0 0 0 0 0 -2.2922 -1.4452 0.5413 H 0 0 0 0 0 0 -0.1859 -0.6336 1.5904 H 0 0 0 0 0 0 0.4835 1.7495 1.3555 H 0 0 0 0 0 0 -1.9469 13.2447 4.7504 H 0 0 0 0 0 0 -1.0876 12.2631 5.8550 H 0 0 0 0 0 0 -0.0219 9.6356 -2.5892 H 0 0 0 0 0 0 0.2316 8.1316 -1.7085 H 0 0 0 0 0 0 -2.2660 7.6888 -1.7419 H 0 0 0 0 0 0 -3.2631 8.3176 -3.8727 H 0 0 0 0 0 0 -1.8519 9.4637 -4.2115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 27 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 25 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 42 1 0 0 0 9 10 1 0 0 0 9 43 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 44 1 0 0 0 14 45 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 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 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 28 53 1 0 0 0 28 54 1 0 0 0 29 30 3 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC01813364 > 4_R_12_3_25_5 > 17.9448 > 7.94124e-05 > 1 > 4_R_12_3_25_5 $$$$ ZINC01819240 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -0.4719 -5.8545 1.4896 C 0 0 0 0 0 0 -0.5855 -4.4956 0.8180 C 0 0 0 0 0 0 0.4899 -3.5859 0.9458 C 0 0 0 0 0 0 0.4301 -2.3153 0.3411 C 0 0 0 0 0 0 -0.7167 -1.9594 -0.3949 C 0 0 0 0 0 0 -1.7933 -2.8519 -0.5495 C 0 0 0 0 0 0 -1.7300 -4.1209 0.0610 C 0 0 0 0 0 0 -3.1622 -5.2003 -0.1297 S 0 0 0 0 0 0 -4.1541 -4.5242 -0.9782 O 0 0 0 0 0 0 -2.7159 -6.5645 -0.4411 O 0 0 0 0 0 0 -3.8161 -5.2414 1.4496 N 0 0 1 0 0 0 -4.4653 -4.0407 1.9616 C 0 0 0 0 0 0 -5.1970 -4.4036 3.2555 C 0 0 1 0 0 0 -4.4863 -4.7193 4.0225 H 0 0 0 0 0 0 -6.1089 -3.3086 3.8039 C 0 0 0 0 0 0 -7.2079 -4.0811 4.5232 C 0 0 0 0 0 0 -6.9817 -5.5387 4.1120 C 0 0 0 0 0 0 -6.1006 -5.4667 3.0010 O 0 0 0 0 0 0 -0.7879 -0.6319 -1.0255 C 0 0 0 0 0 0 -1.8313 0.3814 -0.7170 C 0 0 0 0 0 0 -2.8128 0.1586 0.2782 C 0 0 0 0 0 0 -3.7891 1.1355 0.5525 C 0 0 0 0 0 0 -3.7902 2.3489 -0.1590 C 0 0 0 0 0 0 -2.8108 2.5882 -1.1414 C 0 0 0 0 0 0 -1.8273 1.6116 -1.4243 C 0 0 0 0 0 0 -0.7593 1.8443 -2.4504 C 0 0 0 0 0 0 -0.7525 2.9443 -3.1347 N 0 0 0 0 0 0 0.2580 3.1151 -4.0817 C 0 0 0 0 0 0 1.3760 3.9169 -3.7781 C 0 0 0 0 0 0 2.4044 4.0943 -4.7239 C 0 0 0 0 0 0 2.3236 3.4749 -5.9959 C 0 0 0 0 0 0 1.1958 2.6857 -6.2960 C 0 0 0 0 0 0 0.1666 2.5090 -5.3521 C 0 0 0 0 0 0 3.2821 3.5910 -6.9783 O 0 0 0 0 0 0 4.4131 4.4087 -6.7169 C 0 0 0 0 0 0 0.1699 0.8053 -2.5542 N 0 0 0 0 0 0 0.9114 0.9425 -3.2284 H 0 0 0 0 0 0 0.1409 -0.3660 -1.8892 N 0 0 0 0 0 0 -0.3973 -6.6440 0.7412 H 0 0 0 0 0 0 0.4138 -5.9146 2.1222 H 0 0 0 0 0 0 -1.3376 -6.0574 2.1195 H 0 0 0 0 0 0 1.3713 -3.8587 1.5086 H 0 0 0 0 0 0 1.2563 -1.6245 0.4403 H 0 0 0 0 0 0 -2.6619 -2.5712 -1.1278 H 0 0 0 0 0 0 -4.4641 -6.0272 1.5232 H 0 0 0 0 0 0 -3.7247 -3.2584 2.1290 H 0 0 0 0 0 0 -5.1764 -3.6725 1.2200 H 0 0 0 0 0 0 -5.5786 -2.6152 4.4572 H 0 0 0 0 0 0 -6.5468 -2.7327 2.9874 H 0 0 0 0 0 0 -7.1465 -3.9688 5.6062 H 0 0 0 0 0 0 -8.1912 -3.7318 4.2059 H 0 0 0 0 0 0 -6.4995 -6.0956 4.9171 H 0 0 0 0 0 0 -7.9081 -6.0519 3.8518 H 0 0 0 0 0 0 -2.8268 -0.7595 0.8453 H 0 0 0 0 0 0 -4.5373 0.9557 1.3110 H 0 0 0 0 0 0 -4.5382 3.1004 0.0499 H 0 0 0 0 0 0 -2.8166 3.5272 -1.6767 H 0 0 0 0 0 0 1.4472 4.3982 -2.8133 H 0 0 0 0 0 0 3.2435 4.7136 -4.4482 H 0 0 0 0 0 0 1.1186 2.2155 -7.2653 H 0 0 0 0 0 0 -0.6942 1.9068 -5.6059 H 0 0 0 0 0 0 5.0662 4.4086 -7.5895 H 0 0 0 0 0 0 4.1219 5.4420 -6.5234 H 0 0 0 0 0 0 4.9914 4.0310 -5.8727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 44 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 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 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 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 19 38 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 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 36 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M END > ZINC01819240 > 13_R_18_12_15_14 > 27.564 > 6.82905e-05 > 1 > 11_R_8_12_45 > 13_R_18_12_15_14 $$$$ ZINC01822504 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 8.2573 1.9052 -1.2207 C 0 0 0 0 0 0 7.7895 0.8342 -0.2157 C 0 0 0 0 0 0 8.1974 1.3065 1.1968 C 0 0 0 0 0 0 8.5262 -0.4898 -0.4983 C 0 0 0 0 0 0 6.2720 0.6194 -0.3617 C 0 0 0 0 0 0 5.7462 0.1896 -1.6029 C 0 0 0 0 0 0 4.3639 -0.0168 -1.7736 C 0 0 0 0 0 0 3.4719 0.2047 -0.7056 C 0 0 0 0 0 0 3.9866 0.6235 0.5392 C 0 0 0 0 0 0 5.3692 0.8312 0.7092 C 0 0 0 0 0 0 2.0367 0.0017 -0.9070 C 0 0 0 0 0 0 1.5373 -1.0473 -1.5756 N 0 0 0 0 0 0 0.1566 -0.9036 -1.5744 N 0 0 0 0 0 0 -0.0953 0.2297 -0.9155 C 0 0 0 0 0 0 1.0395 0.8070 -0.4915 N 0 0 0 0 0 0 1.1589 2.0321 0.2013 C 0 0 0 0 0 0 1.7788 3.1364 -0.4188 C 0 0 0 0 0 0 1.9146 4.3542 0.2753 C 0 0 0 0 0 0 1.4297 4.4822 1.6009 C 0 0 0 0 0 0 0.8115 3.3721 2.2100 C 0 0 0 0 0 0 0.6753 2.1527 1.5203 C 0 0 0 0 0 0 1.5206 5.6323 2.3525 O 0 0 0 0 0 0 2.1415 6.7683 1.7685 C 0 0 0 0 0 0 -1.6995 0.9154 -0.6455 S 0 0 0 0 0 0 -2.7068 -0.3801 -1.4484 C 0 0 0 0 0 0 -4.2146 -0.1305 -1.4113 C 0 0 0 0 0 0 -4.9971 -1.0001 -1.7925 O 0 0 0 0 0 0 -4.6438 1.0538 -0.9611 N 0 0 0 0 0 0 -6.0000 1.3457 -0.8980 N 0 0 0 0 0 0 -6.5041 2.4214 -0.1813 C 0 0 0 0 0 0 -5.7308 3.2771 0.5157 C 0 0 0 0 0 0 -7.9745 2.5385 -0.1807 C 0 0 0 0 0 0 -8.6834 2.8405 1.0016 C 0 0 0 0 0 0 -10.0830 2.9618 0.9567 C 0 0 0 0 0 0 -10.7318 2.7822 -0.2754 C 0 0 0 0 0 0 -10.0754 2.5037 -1.4159 N 0 0 0 0 0 0 -8.7330 2.3913 -1.3643 C 0 0 0 0 0 0 7.7373 2.8500 -1.0577 H 0 0 0 0 0 0 9.3263 2.0993 -1.1280 H 0 0 0 0 0 0 8.0762 1.6080 -2.2535 H 0 0 0 0 0 0 7.9249 0.5768 1.9602 H 0 0 0 0 0 0 9.2758 1.4520 1.2693 H 0 0 0 0 0 0 7.7311 2.2582 1.4543 H 0 0 0 0 0 0 8.3512 -0.8506 -1.5117 H 0 0 0 0 0 0 9.6047 -0.3798 -0.3808 H 0 0 0 0 0 0 8.2003 -1.2739 0.1863 H 0 0 0 0 0 0 6.4031 0.0107 -2.4410 H 0 0 0 0 0 0 3.9842 -0.3481 -2.7299 H 0 0 0 0 0 0 3.3228 0.7846 1.3756 H 0 0 0 0 0 0 5.7106 1.1526 1.6808 H 0 0 0 0 0 0 2.1580 3.0530 -1.4274 H 0 0 0 0 0 0 2.3969 5.1753 -0.2323 H 0 0 0 0 0 0 0.4387 3.4605 3.2201 H 0 0 0 0 0 0 0.1993 1.3141 2.0081 H 0 0 0 0 0 0 2.1355 7.5895 2.4851 H 0 0 0 0 0 0 3.1814 6.5652 1.5093 H 0 0 0 0 0 0 1.6051 7.1031 0.8796 H 0 0 0 0 0 0 -2.4050 -0.4771 -2.4917 H 0 0 0 0 0 0 -2.5080 -1.3385 -0.9675 H 0 0 0 0 0 0 -4.0078 1.7729 -0.6474 H 0 0 0 0 0 0 -6.6009 0.6038 -1.2473 H 0 0 0 0 0 0 -6.1640 4.0953 1.0728 H 0 0 0 0 0 0 -4.6552 3.1924 0.5500 H 0 0 0 0 0 0 -8.1618 2.9698 1.9385 H 0 0 0 0 0 0 -10.6499 3.1860 1.8477 H 0 0 0 0 0 0 -11.8061 2.8666 -0.3470 H 0 0 0 0 0 0 -8.2465 2.1765 -2.3045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 10 50 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 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 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 37 67 1 0 0 0 M END > ZINC01822504 > -11.9883 > 5.69372e-05 > 1 $$$$ ZINC01833459 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.4260 5.9280 -7.3115 C 0 0 0 0 0 0 4.2271 6.5339 -5.9197 C 0 0 0 0 0 0 2.9607 6.1422 -5.4185 O 0 0 0 0 0 0 2.5825 6.5641 -4.2059 C 0 0 0 0 0 0 3.2393 7.2880 -3.4563 O 0 0 0 0 0 0 1.1964 6.0678 -3.8159 C 0 0 0 0 0 0 0.8953 6.2851 -2.4014 N 0 0 2 0 0 0 -0.7254 6.1405 -1.8907 S 0 0 0 0 0 0 -0.7664 6.5577 -0.4835 O 0 0 0 0 0 0 -1.5420 6.8289 -2.9005 O 0 0 0 0 0 0 -1.0202 4.3656 -2.0152 C 0 0 0 0 0 0 -1.8622 3.9240 -3.0556 C 0 0 0 0 0 0 -2.0857 2.5449 -3.2210 C 0 0 0 0 0 0 -1.5029 1.5986 -2.3562 C 0 0 0 0 0 0 -0.6650 2.0456 -1.3161 C 0 0 0 0 0 0 -0.4097 3.4255 -1.1395 C 0 0 0 0 0 0 0.5083 3.8559 -0.0070 C 0 0 0 0 0 0 -2.9492 2.0857 -4.3193 C 0 0 0 0 0 0 -2.6590 2.3227 -5.7578 C 0 0 0 0 0 0 -1.4685 2.9615 -6.1798 C 0 0 0 0 0 0 -1.2161 3.1728 -7.5489 C 0 0 0 0 0 0 -2.1470 2.7409 -8.5110 C 0 0 0 0 0 0 -3.3282 2.0918 -8.1045 C 0 0 0 0 0 0 -3.5901 1.8767 -6.7311 C 0 0 0 0 0 0 -4.8286 1.1709 -6.2664 C 0 0 0 0 0 0 -5.7120 0.7840 -7.1313 N 0 0 0 0 0 0 -6.8507 0.1350 -6.6522 C 0 0 0 0 0 0 -6.9382 -1.2695 -6.7190 C 0 0 0 0 0 0 -8.0804 -1.9366 -6.2354 C 0 0 0 0 0 0 -9.1595 -1.2027 -5.6829 C 0 0 0 0 0 0 -9.0692 0.2023 -5.6323 C 0 0 0 0 0 0 -7.9288 0.8703 -6.1168 C 0 0 0 0 0 0 -10.3109 -1.7714 -5.1846 O 0 0 0 0 0 0 -10.4448 -3.1833 -5.2545 C 0 0 0 0 0 0 -4.8946 0.9829 -4.8827 N 0 0 0 0 0 0 -5.7122 0.4940 -4.5426 H 0 0 0 0 0 0 -4.0113 1.4311 -3.9693 N 0 0 0 0 0 0 4.3865 4.8391 -7.2749 H 0 0 0 0 0 0 3.6555 6.2708 -8.0024 H 0 0 0 0 0 0 5.3943 6.2135 -7.7228 H 0 0 0 0 0 0 4.2855 7.6223 -5.9710 H 0 0 0 0 0 0 5.0146 6.1945 -5.2450 H 0 0 0 0 0 0 1.1068 5.0064 -4.0472 H 0 0 0 0 0 0 0.4703 6.5989 -4.4323 H 0 0 0 0 0 0 1.2792 7.1785 -2.0917 H 0 0 0 0 0 0 -2.3255 4.6395 -3.7198 H 0 0 0 0 0 0 -1.6941 0.5423 -2.4875 H 0 0 0 0 0 0 -0.2176 1.3189 -0.6529 H 0 0 0 0 0 0 -0.0588 4.3759 0.7657 H 0 0 0 0 0 0 0.9953 2.9996 0.4598 H 0 0 0 0 0 0 1.2926 4.5219 -0.3659 H 0 0 0 0 0 0 -0.7336 3.2916 -5.4618 H 0 0 0 0 0 0 -0.3062 3.6640 -7.8624 H 0 0 0 0 0 0 -1.9553 2.9012 -9.5625 H 0 0 0 0 0 0 -4.0327 1.7571 -8.8528 H 0 0 0 0 0 0 -6.1241 -1.8402 -7.1420 H 0 0 0 0 0 0 -8.1039 -3.0130 -6.3031 H 0 0 0 0 0 0 -9.8888 0.7733 -5.2215 H 0 0 0 0 0 0 -7.8837 1.9493 -6.0767 H 0 0 0 0 0 0 -10.4136 -3.5361 -6.2862 H 0 0 0 0 0 0 -9.6689 -3.6863 -4.6758 H 0 0 0 0 0 0 -11.4082 -3.4742 -4.8361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 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 46 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 37 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 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 35 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 M END > ZINC01833459 > 1.86539 > 6.45505e-05 > 1 > 7_R_8_6_45 $$$$ ZINC01865961 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.7074 3.0079 -1.8699 C 0 0 0 0 0 0 1.3155 3.4478 -0.5312 C 0 0 0 0 0 0 2.5982 4.1244 -0.7073 N 0 0 0 0 0 0 3.8881 3.5504 -0.7285 C 0 0 0 0 0 0 4.3866 2.2200 -0.6014 C 0 0 0 0 0 0 5.7820 1.9978 -0.6353 C 0 0 0 0 0 0 6.6773 3.0646 -0.8049 C 0 0 0 0 0 0 6.1894 4.3738 -0.9351 C 0 0 0 0 0 0 4.8015 4.6488 -0.8973 C 0 0 0 0 0 0 4.0391 5.8534 -0.9862 C 0 0 0 0 0 0 2.7246 5.5037 -0.8731 C 0 0 0 0 0 0 1.2962 6.4781 -0.8693 Cl 0 0 0 0 0 0 4.6113 7.1972 -1.1173 C 0 0 0 0 0 0 3.8961 8.2246 -1.4066 N 0 0 0 0 0 0 4.6387 9.3962 -1.2861 N 0 0 2 0 0 0 4.1790 10.5279 -0.0723 S 0 0 0 0 0 0 5.3198 11.4373 0.1059 O 0 0 0 0 0 0 2.8550 11.0453 -0.4462 O 0 0 0 0 0 0 4.0148 9.5017 1.3905 C 0 0 0 0 0 0 2.7675 8.9236 1.6976 C 0 0 0 0 0 0 2.6445 8.0822 2.8208 C 0 0 0 0 0 0 3.7674 7.8228 3.6354 C 0 0 0 0 0 0 5.0139 8.4090 3.3247 C 0 0 0 0 0 0 5.1386 9.2513 2.2012 C 0 0 0 0 0 0 3.6344 6.9147 4.8405 C 0 0 0 0 0 0 3.5088 1.0579 -0.4054 C 0 0 0 0 0 0 3.8731 0.0552 0.3130 N 0 0 0 0 0 0 2.8155 -0.8304 0.5129 N 0 0 2 0 0 0 2.1466 -0.9720 2.0969 S 0 0 0 0 0 0 0.9524 -1.8197 1.9724 O 0 0 0 0 0 0 3.2467 -1.3516 2.9947 O 0 0 0 0 0 0 1.6388 0.7057 2.4871 C 0 0 0 0 0 0 2.6030 1.6430 2.9076 C 0 0 0 0 0 0 2.2221 2.9759 3.1589 C 0 0 0 0 0 0 0.8745 3.3654 3.0058 C 0 0 0 0 0 0 -0.0929 2.4162 2.6090 C 0 0 0 0 0 0 0.2893 1.0846 2.3465 C 0 0 0 0 0 0 0.4732 4.8049 3.2515 C 0 0 0 0 0 0 1.3751 2.3481 -2.4237 H 0 0 0 0 0 0 -0.2311 2.4759 -1.7119 H 0 0 0 0 0 0 0.4940 3.8692 -2.5040 H 0 0 0 0 0 0 1.4303 2.6123 0.1516 H 0 0 0 0 0 0 0.6202 4.1059 -0.0111 H 0 0 0 0 0 0 6.1792 0.9962 -0.5323 H 0 0 0 0 0 0 7.7420 2.8745 -0.8316 H 0 0 0 0 0 0 6.8931 5.1834 -1.0628 H 0 0 0 0 0 0 5.6838 7.2999 -0.9384 H 0 0 0 0 0 0 4.6734 9.8895 -2.1773 H 0 0 0 0 0 0 1.9184 9.1191 1.0578 H 0 0 0 0 0 0 1.6859 7.6401 3.0500 H 0 0 0 0 0 0 5.8781 8.2164 3.9445 H 0 0 0 0 0 0 6.0877 9.7029 1.9511 H 0 0 0 0 0 0 4.3715 7.1666 5.6037 H 0 0 0 0 0 0 2.6448 7.0065 5.2892 H 0 0 0 0 0 0 3.7849 5.8753 4.5485 H 0 0 0 0 0 0 2.5234 1.0701 -0.8706 H 0 0 0 0 0 0 3.0697 -1.7641 0.1933 H 0 0 0 0 0 0 3.6335 1.3326 3.0092 H 0 0 0 0 0 0 2.9693 3.6956 3.4612 H 0 0 0 0 0 0 -1.1276 2.7059 2.4918 H 0 0 0 0 0 0 -0.4414 0.3546 2.0289 H 0 0 0 0 0 0 1.0292 5.2236 4.0906 H 0 0 0 0 0 0 0.6794 5.4077 2.3664 H 0 0 0 0 0 0 -0.5901 4.8847 3.4803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 26 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 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 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 48 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 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC01865961 > 33.1637 > 0.00010046 > 1 > 15_R_16_14_48 > 28_R_29_27_57 $$$$ ZINC01871233 3D Structure written by MMmdl. 75 79 0 0 1 0 999 V2000 2.6204 -2.3734 -9.5598 C 0 0 0 0 0 0 2.0800 -2.1903 -8.1545 C 0 0 0 0 0 0 1.4339 -3.2322 -7.4569 C 0 0 0 0 0 0 0.9489 -3.0064 -6.1531 C 0 0 0 0 0 0 1.1225 -1.7221 -5.5699 C 0 0 0 0 0 0 0.6514 -1.4198 -4.2706 C 0 0 0 0 0 0 0.8393 -0.1324 -3.7099 C 0 0 0 0 0 0 1.4923 0.8615 -4.4708 C 0 0 0 0 0 0 1.9661 0.5768 -5.7672 C 0 0 0 0 0 0 1.7822 -0.7088 -6.3172 C 0 0 0 0 0 0 0.3506 0.2372 -2.4258 N 0 0 0 0 0 0 0.0664 -0.5320 -1.3572 C 0 0 0 0 0 0 0.2616 -1.7494 -1.3652 O 0 0 0 0 0 0 -0.5477 0.1558 -0.0908 C 0 0 0 0 0 0 -0.8820 1.6772 -0.3401 C 0 0 0 0 0 0 0.2595 2.6220 -0.7112 C 0 0 0 0 0 0 0.2752 3.3984 -1.8063 C 0 0 0 0 0 0 -1.9235 -0.5252 0.2569 C 0 0 0 0 0 0 -1.9273 -1.7938 1.1111 C 0 0 0 0 0 0 -1.8515 -3.0685 0.5088 C 0 0 0 0 0 0 -1.8903 -4.2331 1.3004 C 0 0 0 0 0 0 -2.0131 -4.1316 2.6994 C 0 0 0 0 0 0 -2.0904 -2.8636 3.3062 C 0 0 0 0 0 0 -2.0508 -1.6992 2.5150 C 0 0 0 0 0 0 0.4822 -0.0015 1.0834 C 0 0 0 0 0 0 0.7527 0.9669 1.7939 O 0 0 0 0 0 0 1.0326 -1.2099 1.3172 N 0 0 0 0 0 0 1.7447 -1.6223 2.4720 C 0 0 0 0 0 0 2.6597 -0.7811 3.1490 C 0 0 0 0 0 0 3.3312 -1.2437 4.2991 C 0 0 0 0 0 0 3.0843 -2.5453 4.7819 C 0 0 0 0 0 0 2.1709 -3.4021 4.1087 C 0 0 0 0 0 0 1.5215 -2.9324 2.9441 C 0 0 0 0 0 0 1.9344 -4.7035 4.6263 C 0 0 0 0 0 0 2.6278 -5.1107 5.7837 C 0 0 0 0 0 0 3.5270 -4.2221 6.4101 C 0 0 0 0 0 0 4.2966 -4.6009 7.6610 C 0 0 0 0 0 0 1.0696 -5.5577 4.0479 N 0 0 0 0 0 0 0.3383 -4.0147 -5.5033 N 0 0 0 0 0 0 3.6951 -2.1888 -9.5901 H 0 0 0 0 0 0 2.4490 -3.3887 -9.9207 H 0 0 0 0 0 0 2.1327 -1.6887 -10.2552 H 0 0 0 0 0 0 1.3144 -4.1990 -7.9289 H 0 0 0 0 0 0 0.1315 -2.1815 -3.7126 H 0 0 0 0 0 0 1.6371 1.8542 -4.0638 H 0 0 0 0 0 0 2.4622 1.3645 -6.3175 H 0 0 0 0 0 0 0.2375 1.2296 -2.2496 H 0 0 0 0 0 0 -1.6669 1.7598 -1.0940 H 0 0 0 0 0 0 -1.3220 2.0958 0.5675 H 0 0 0 0 0 0 1.0963 2.6736 -0.0262 H 0 0 0 0 0 0 1.1098 4.0581 -2.0033 H 0 0 0 0 0 0 -0.5427 3.4070 -2.5140 H 0 0 0 0 0 0 -2.5698 0.1891 0.7691 H 0 0 0 0 0 0 -2.4603 -0.7538 -0.6655 H 0 0 0 0 0 0 -1.7836 -3.1624 -0.5659 H 0 0 0 0 0 0 -1.8552 -5.2059 0.8299 H 0 0 0 0 0 0 -2.0769 -5.0248 3.3052 H 0 0 0 0 0 0 -2.2055 -2.7822 4.3781 H 0 0 0 0 0 0 -2.1283 -0.7315 2.9921 H 0 0 0 0 0 0 0.6960 -1.9370 0.6948 H 0 0 0 0 0 0 2.8514 0.2241 2.7954 H 0 0 0 0 0 0 4.0169 -0.5698 4.7930 H 0 0 0 0 0 0 0.8214 -3.5675 2.4238 H 0 0 0 0 0 0 2.4740 -6.0982 6.1993 H 0 0 0 0 0 0 4.0257 -3.9509 8.4941 H 0 0 0 0 0 0 4.0847 -5.6285 7.9602 H 0 0 0 0 0 0 5.3718 -4.5200 7.4954 H 0 0 0 0 0 0 0.8483 -6.4525 4.4658 H 0 0 0 0 0 0 0.4060 -5.2474 3.3517 H 0 0 0 0 0 0 0.2011 -4.9260 -5.9219 H 0 0 0 0 0 0 -0.0002 -3.9301 -4.5552 H 0 0 0 0 0 0 2.2278 -0.9843 -7.5625 N 0 3 0 0 0 0 2.6968 -0.2460 -8.0887 H 0 0 0 0 0 0 3.7151 -2.9884 5.8909 N 0 3 0 0 0 0 4.3659 -2.3603 6.3639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 72 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 72 2 0 0 0 11 12 1 0 0 0 11 47 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 14 25 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 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 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 74 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 38 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 74 2 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 39 70 1 0 0 0 39 71 1 0 0 0 72 73 1 0 0 0 74 75 1 0 0 0 M CHG 2 72 1 74 1 M END > ZINC01871233 > 114.204 > 8.11877e-05 > 1 $$$$ ZINC01871234 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 -3.5770 -5.9962 -4.9220 C 0 0 0 0 0 0 -2.4337 -5.2725 -4.2366 C 0 0 0 0 0 0 -1.5126 -5.9421 -3.4046 C 0 0 0 0 0 0 -0.4688 -5.2206 -2.7915 C 0 0 0 0 0 0 -0.3673 -3.8230 -3.0320 C 0 0 0 0 0 0 0.6572 -3.0341 -2.4564 C 0 0 0 0 0 0 0.7319 -1.6441 -2.7021 C 0 0 0 0 0 0 -0.2253 -1.0414 -3.5561 C 0 0 0 0 0 0 -1.2486 -1.8160 -4.1393 C 0 0 0 0 0 0 -1.3234 -3.1993 -3.8791 C 0 0 0 0 0 0 1.8025 -0.9279 -2.0951 N 0 0 0 0 0 0 1.9310 0.3944 -1.8574 C 0 0 0 0 0 0 1.0243 1.1865 -2.1246 O 0 0 0 0 0 0 3.2393 0.8664 -1.1270 C 0 0 0 0 0 0 4.3625 -0.2350 -1.1895 C 0 0 0 0 0 0 4.8653 -0.6305 -2.5776 C 0 0 0 0 0 0 6.1426 -0.5204 -2.9723 C 0 0 0 0 0 0 2.9212 1.1030 0.3874 C 0 0 0 0 0 0 2.0873 2.2990 0.7656 C 0 0 0 0 0 0 0.7190 2.4093 0.7755 C 0 0 0 0 0 0 0.2598 3.6891 1.2045 C 0 0 0 0 0 0 1.2845 4.5410 1.5210 C 0 0 0 0 0 0 2.8370 3.7841 1.3039 S 0 0 0 0 0 0 3.7765 2.1996 -1.7654 C 0 0 0 0 0 0 4.9906 2.3729 -1.8760 O 0 0 0 0 0 0 2.9088 3.1651 -2.1265 N 0 0 0 0 0 0 3.2061 4.5145 -2.4429 C 0 0 0 0 0 0 4.3437 4.8872 -3.1975 C 0 0 0 0 0 0 4.6016 6.2465 -3.4666 C 0 0 0 0 0 0 3.7270 7.2379 -2.9771 C 0 0 0 0 0 0 2.5731 6.8764 -2.2286 C 0 0 0 0 0 0 2.3179 5.5080 -1.9804 C 0 0 0 0 0 0 1.7160 7.9003 -1.7435 C 0 0 0 0 0 0 2.0363 9.2439 -2.0240 C 0 0 0 0 0 0 3.1931 9.5467 -2.7726 C 0 0 0 0 0 0 3.5918 10.9726 -3.1016 C 0 0 0 0 0 0 0.6108 7.6303 -1.0230 N 0 0 0 0 0 0 0.3965 -5.8814 -1.9997 N 0 0 0 0 0 0 -3.4983 -5.9072 -6.0064 H 0 0 0 0 0 0 -3.5762 -7.0593 -4.6767 H 0 0 0 0 0 0 -4.5387 -5.5860 -4.6107 H 0 0 0 0 0 0 -1.6149 -7.0077 -3.2424 H 0 0 0 0 0 0 1.3859 -3.5038 -1.8149 H 0 0 0 0 0 0 -0.1885 0.0143 -3.7883 H 0 0 0 0 0 0 -1.9600 -1.3185 -4.7837 H 0 0 0 0 0 0 2.5783 -1.4786 -1.7567 H 0 0 0 0 0 0 5.2266 0.1077 -0.6160 H 0 0 0 0 0 0 4.0438 -1.1398 -0.6714 H 0 0 0 0 0 0 4.1536 -1.0276 -3.2861 H 0 0 0 0 0 0 6.9048 -0.1274 -2.3131 H 0 0 0 0 0 0 6.4524 -0.8177 -3.9643 H 0 0 0 0 0 0 3.8628 1.1751 0.9342 H 0 0 0 0 0 0 2.4410 0.2127 0.7954 H 0 0 0 0 0 0 0.0329 1.6208 0.4993 H 0 0 0 0 0 0 -0.7923 3.9262 1.2854 H 0 0 0 0 0 0 1.2279 5.5489 1.9113 H 0 0 0 0 0 0 1.9386 2.9233 -1.9519 H 0 0 0 0 0 0 5.0300 4.1356 -3.5677 H 0 0 0 0 0 0 5.4871 6.4919 -4.0358 H 0 0 0 0 0 0 1.4597 5.2146 -1.3960 H 0 0 0 0 0 0 1.4046 10.0470 -1.6671 H 0 0 0 0 0 0 3.6533 11.1198 -4.1808 H 0 0 0 0 0 0 2.8656 11.6871 -2.7111 H 0 0 0 0 0 0 4.5618 11.2142 -2.6645 H 0 0 0 0 0 0 -0.0100 8.3578 -0.6919 H 0 0 0 0 0 0 0.3251 6.6896 -0.7926 H 0 0 0 0 0 0 0.3093 -6.8745 -1.8206 H 0 0 0 0 0 0 1.1312 -5.4286 -1.4769 H 0 0 0 0 0 0 -2.3035 -3.9424 -4.4376 N 0 3 0 0 0 0 -2.9822 -3.4802 -5.0440 H 0 0 0 0 0 0 3.9822 8.5426 -3.2146 N 0 3 0 0 0 0 4.8172 8.7844 -3.7497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 69 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 69 2 0 0 0 11 12 1 0 0 0 11 46 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 14 24 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 71 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 71 2 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 69 70 1 0 0 0 71 72 1 0 0 0 M CHG 2 69 1 71 1 M END > ZINC01871234 > 112.005 > 9.77974e-05 > 1 $$$$ ZINC01880914 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 9.7528 -1.8744 -5.0755 C 0 0 0 0 0 0 8.8533 -0.9748 -4.2264 C 0 0 0 0 0 0 9.6801 -0.1855 -3.3840 O 0 0 0 0 0 0 9.0739 0.7072 -2.5236 C 0 0 0 0 0 0 7.6742 0.8998 -2.4150 C 0 0 0 0 0 0 7.1410 1.8393 -1.5035 C 0 0 0 0 0 0 8.0237 2.5905 -0.6939 C 0 0 0 0 0 0 9.4152 2.4061 -0.7949 C 0 0 0 0 0 0 9.9301 1.4687 -1.7063 C 0 0 0 0 0 0 11.2724 1.2788 -1.8160 O 0 0 0 0 0 0 5.6756 2.0177 -1.4129 C 0 0 0 0 0 0 5.0969 2.8367 -0.6366 N 0 0 0 0 0 0 3.7012 2.9176 -0.5898 N 0 0 0 0 0 0 3.1161 4.0898 -0.0949 C 0 0 0 0 0 0 1.7401 4.0376 -0.0993 C 0 0 0 0 0 0 1.4659 2.7346 -0.6218 C 0 0 0 0 0 0 2.6649 2.0389 -0.9239 C 0 0 0 0 0 0 2.7290 0.7709 -1.4270 N 0 0 0 0 0 0 1.5189 0.1979 -1.6303 C 0 0 0 0 0 0 1.4611 -1.1137 -2.1459 C 0 0 0 0 0 0 0.2302 -1.7540 -2.3775 C 0 0 0 0 0 0 -0.9694 -1.0811 -2.0926 C 0 0 0 0 0 0 -0.9303 0.2272 -1.5773 C 0 0 0 0 0 0 0.2949 0.8845 -1.3384 C 0 0 0 0 0 0 0.2758 2.1479 -0.8387 N 0 0 0 0 0 0 0.7299 5.0451 0.3390 C 0 0 0 0 0 0 1.0731 6.0737 0.9243 O 0 0 0 0 0 0 -0.5502 4.7604 0.0418 N 0 0 0 0 0 0 -1.7429 5.4850 0.3082 C 0 0 0 0 0 0 -2.9581 4.7723 0.2270 C 0 0 0 0 0 0 -4.1852 5.4222 0.4588 C 0 0 0 0 0 0 -4.2095 6.7948 0.7677 C 0 0 0 0 0 0 -3.0039 7.5205 0.8420 C 0 0 0 0 0 0 -1.7754 6.8688 0.6073 C 0 0 0 0 0 0 -3.0244 9.0004 1.1649 C 0 0 0 0 0 0 3.8882 5.1672 0.3357 N 0 0 0 0 0 0 10.4308 -1.2812 -5.6895 H 0 0 0 0 0 0 10.3559 -2.5294 -4.4465 H 0 0 0 0 0 0 9.1605 -2.5020 -5.7415 H 0 0 0 0 0 0 8.1777 -1.5900 -3.6299 H 0 0 0 0 0 0 8.2528 -0.3374 -4.8774 H 0 0 0 0 0 0 6.9898 0.3319 -3.0262 H 0 0 0 0 0 0 7.6373 3.3131 0.0111 H 0 0 0 0 0 0 10.0869 2.9816 -0.1747 H 0 0 0 0 0 0 11.4283 0.6146 -2.4741 H 0 0 0 0 0 0 5.0946 1.3871 -2.0896 H 0 0 0 0 0 0 2.3802 -1.6363 -2.3658 H 0 0 0 0 0 0 0.2090 -2.7597 -2.7724 H 0 0 0 0 0 0 -1.9193 -1.5661 -2.2671 H 0 0 0 0 0 0 -1.8570 0.7372 -1.3597 H 0 0 0 0 0 0 -0.6630 3.8445 -0.3761 H 0 0 0 0 0 0 -2.9584 3.7180 -0.0086 H 0 0 0 0 0 0 -5.1098 4.8671 0.3995 H 0 0 0 0 0 0 -5.1552 7.2872 0.9436 H 0 0 0 0 0 0 -0.8673 7.4511 0.6538 H 0 0 0 0 0 0 -3.9103 9.2640 1.7433 H 0 0 0 0 0 0 -2.1469 9.2804 1.7489 H 0 0 0 0 0 0 -3.0260 9.5861 0.2454 H 0 0 0 0 0 0 3.4754 5.9996 0.7417 H 0 0 0 0 0 0 4.8974 5.1284 0.3475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 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 36 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 25 2 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 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01880914 > 56.76 > 0.000111586 > 1 $$$$ ZINC01895379 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -3.5486 2.7203 -2.1255 C 0 0 0 0 0 0 -2.2432 3.2464 -1.9410 O 0 0 0 0 0 0 -1.2938 2.4480 -1.3369 C 0 0 0 0 0 0 -1.5643 1.1461 -0.8508 C 0 0 0 0 0 0 -0.5483 0.3830 -0.2522 C 0 0 0 0 0 0 0.7620 0.8941 -0.1401 C 0 0 0 0 0 0 1.0305 2.1970 -0.6081 C 0 0 0 0 0 0 0.0109 2.9797 -1.2095 C 0 0 0 0 0 0 0.2144 4.2551 -1.6967 O 0 0 0 0 0 0 1.5178 4.8115 -1.6223 C 0 0 0 0 0 0 1.7575 0.1601 0.4044 N 0 0 0 0 0 0 2.1628 -1.1483 0.2306 C 0 0 0 0 0 0 3.2499 -1.5074 0.8486 N 0 0 0 0 0 0 3.6815 -2.8368 0.6835 C 0 0 0 0 0 0 4.7535 -3.2882 1.2590 N 0 0 0 0 0 0 5.1349 -4.6173 1.0513 C 0 0 0 0 0 0 4.7202 -5.6184 1.9495 C 0 0 0 0 0 0 5.0850 -6.9586 1.7310 C 0 0 0 0 0 0 5.8790 -7.3174 0.6134 C 0 0 0 0 0 0 6.3152 -6.3127 -0.2814 C 0 0 0 0 0 0 5.9427 -4.9646 -0.0512 C 0 0 0 0 0 0 7.0874 -6.7178 -1.3507 O 0 0 0 0 0 0 7.6306 -5.7261 -2.2090 C 0 0 0 0 0 0 6.2637 -8.6127 0.3359 O 0 0 0 0 0 0 5.8920 -9.6397 1.2424 C 0 0 0 0 0 0 2.9055 -3.6551 -0.1306 N 0 0 0 0 0 0 3.2028 -4.6110 -0.2480 H 0 0 0 0 0 0 1.7629 -3.1979 -0.7557 C 0 0 0 0 0 0 1.3808 -1.9712 -0.5965 N 0 0 0 0 0 0 0.9351 -4.4669 -1.7556 S 0 0 0 0 0 0 -0.5172 -3.6432 -2.3196 C 0 0 0 0 0 0 -1.7452 -3.9330 -1.8689 N 0 0 0 0 0 0 -2.6589 -3.0313 -2.4021 C 0 0 0 0 0 0 -4.0422 -2.9744 -2.1265 C 0 0 0 0 0 0 -4.8700 -2.0025 -2.7231 C 0 0 0 0 0 0 -4.3220 -1.0619 -3.6161 C 0 0 0 0 0 0 -2.9470 -1.0959 -3.9159 C 0 0 0 0 0 0 -2.1305 -2.0719 -3.3152 C 0 0 0 0 0 0 -0.4037 -2.3395 -3.5122 S 0 0 0 0 0 0 -4.1660 3.4618 -2.6321 H 0 0 0 0 0 0 -3.5334 1.8242 -2.7472 H 0 0 0 0 0 0 -4.0251 2.4916 -1.1714 H 0 0 0 0 0 0 -2.5437 0.7008 -0.9297 H 0 0 0 0 0 0 -0.7793 -0.6117 0.1022 H 0 0 0 0 0 0 2.0348 2.5788 -0.5170 H 0 0 0 0 0 0 1.8517 4.9082 -0.5885 H 0 0 0 0 0 0 2.2386 4.2154 -2.1836 H 0 0 0 0 0 0 1.5063 5.8101 -2.0588 H 0 0 0 0 0 0 2.4211 0.7169 0.9158 H 0 0 0 0 0 0 4.1194 -5.3615 2.8110 H 0 0 0 0 0 0 4.7430 -7.6956 2.4406 H 0 0 0 0 0 0 6.2651 -4.1756 -0.7136 H 0 0 0 0 0 0 8.2520 -6.2072 -2.9642 H 0 0 0 0 0 0 6.8457 -5.1768 -2.7303 H 0 0 0 0 0 0 8.2620 -5.0254 -1.6609 H 0 0 0 0 0 0 6.2924 -10.5904 0.8905 H 0 0 0 0 0 0 6.2990 -9.4597 2.2383 H 0 0 0 0 0 0 4.8080 -9.7427 1.3058 H 0 0 0 0 0 0 -4.4601 -3.6940 -1.4396 H 0 0 0 0 0 0 -5.9266 -1.9797 -2.4944 H 0 0 0 0 0 0 -4.9590 -0.3169 -4.0746 H 0 0 0 0 0 0 -2.5119 -0.3797 -4.5983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 29 1 0 0 0 12 13 2 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 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 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 52 1 0 0 0 22 23 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 25 58 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 39 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 M END > ZINC01895379 > -26.2621 > 6.43244e-05 > 1 $$$$ ZINC01896736 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -7.7553 -1.8274 -4.5183 C 0 0 0 0 0 0 -7.7766 -3.1352 -3.9660 O 0 0 0 0 0 0 -6.7290 -3.5229 -3.1558 C 0 0 0 0 0 0 -5.5838 -2.7255 -2.9199 C 0 0 0 0 0 0 -4.5458 -3.1816 -2.0821 C 0 0 0 0 0 0 -4.6652 -4.4374 -1.4465 C 0 0 0 0 0 0 -5.8014 -5.2517 -1.6694 C 0 0 0 0 0 0 -6.8190 -4.7895 -2.5333 C 0 0 0 0 0 0 -7.9222 -5.5777 -2.7376 O 0 0 0 0 0 0 -7.8830 -6.2922 -3.9610 C 0 0 0 0 0 0 -5.9789 -6.4936 -1.0950 O 0 0 0 0 0 0 -5.0485 -6.9286 -0.1158 C 0 0 0 0 0 0 -3.3533 -2.3054 -1.8435 C 0 0 0 0 0 0 -3.4485 -1.0789 -1.8426 O 0 0 0 0 0 0 -2.1833 -2.9396 -1.6957 N 0 0 0 0 0 0 -0.9077 -2.2491 -1.5394 C 0 0 0 0 0 0 -0.7648 -1.6038 -0.1475 C 0 0 0 0 0 0 0.2458 -0.5652 -0.1566 N 0 0 0 0 0 0 0.0821 0.7271 -0.6650 C 0 0 0 0 0 0 1.2299 1.4762 -0.5302 C 0 0 0 0 0 0 2.1375 0.5930 0.1227 C 0 0 0 0 0 0 1.5379 -0.6719 0.3425 C 0 0 0 0 0 0 2.1387 -1.7417 0.9357 N 0 0 0 0 0 0 3.4139 -1.4982 1.3281 C 0 0 0 0 0 0 4.1464 -2.5277 1.9553 C 0 0 0 0 0 0 5.4712 -2.3255 2.3828 C 0 0 0 0 0 0 6.0846 -1.0772 2.1853 C 0 0 0 0 0 0 5.3691 -0.0389 1.5619 C 0 0 0 0 0 0 4.0402 -0.2232 1.1270 C 0 0 0 0 0 0 3.3956 0.8134 0.5314 N 0 0 0 0 0 0 1.5886 3.1555 -0.9520 S 0 0 0 0 0 0 2.9195 3.2129 -1.5799 O 0 0 0 0 0 0 0.4221 3.7110 -1.6621 O 0 0 0 0 0 0 1.6796 3.9492 0.6490 C 0 0 0 0 0 0 0.5011 4.4265 1.2564 C 0 0 0 0 0 0 0.5662 5.0224 2.5322 C 0 0 0 0 0 0 1.8057 5.1336 3.1951 C 0 0 0 0 0 0 2.9818 4.6503 2.5857 C 0 0 0 0 0 0 2.9196 4.0552 1.3097 C 0 0 0 0 0 0 -1.1187 1.1531 -1.2382 N 0 0 0 0 0 0 -8.6700 -1.6636 -5.0879 H 0 0 0 0 0 0 -7.7120 -1.0651 -3.7391 H 0 0 0 0 0 0 -6.9148 -1.6967 -5.2010 H 0 0 0 0 0 0 -5.4760 -1.7521 -3.3750 H 0 0 0 0 0 0 -3.8812 -4.7612 -0.7807 H 0 0 0 0 0 0 -8.7626 -6.9311 -4.0375 H 0 0 0 0 0 0 -7.8818 -5.6211 -4.8205 H 0 0 0 0 0 0 -6.9995 -6.9299 -4.0146 H 0 0 0 0 0 0 -4.9924 -6.2302 0.7203 H 0 0 0 0 0 0 -5.3704 -7.8914 0.2810 H 0 0 0 0 0 0 -4.0547 -7.0650 -0.5437 H 0 0 0 0 0 0 -2.1802 -3.9441 -1.7758 H 0 0 0 0 0 0 -0.8292 -1.4921 -2.3229 H 0 0 0 0 0 0 -0.0892 -2.9486 -1.7119 H 0 0 0 0 0 0 -0.5085 -2.3538 0.6015 H 0 0 0 0 0 0 -1.6969 -1.1455 0.1844 H 0 0 0 0 0 0 3.6805 -3.4896 2.1101 H 0 0 0 0 0 0 6.0146 -3.1282 2.8606 H 0 0 0 0 0 0 7.1026 -0.9137 2.5090 H 0 0 0 0 0 0 5.8463 0.9183 1.4099 H 0 0 0 0 0 0 -0.4428 4.3365 0.7375 H 0 0 0 0 0 0 -0.3337 5.3953 3.0002 H 0 0 0 0 0 0 1.8548 5.5921 4.1728 H 0 0 0 0 0 0 3.9311 4.7359 3.0947 H 0 0 0 0 0 0 3.8127 3.6765 0.8321 H 0 0 0 0 0 0 -1.9499 0.5883 -1.3974 H 0 0 0 0 0 0 -1.1795 2.0787 -1.6584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 45 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 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 17 56 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 20 31 1 0 0 0 21 30 2 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 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC01896736 > 91.2366 > 7.11806e-05 > 1 $$$$ ZINC01897559 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 1.3582 -3.5169 3.1493 C 0 0 0 0 0 0 0.8156 -2.3303 2.3512 C 0 0 0 0 0 0 1.7963 -1.9486 1.3980 O 0 0 0 0 0 0 1.5162 -0.8877 0.5610 C 0 0 0 0 0 0 0.3117 -0.1414 0.5792 C 0 0 0 0 0 0 0.1112 0.9322 -0.3181 C 0 0 0 0 0 0 1.1319 1.2580 -1.2406 C 0 0 0 0 0 0 2.3313 0.5225 -1.2660 C 0 0 0 0 0 0 2.5155 -0.5425 -0.3681 C 0 0 0 0 0 0 3.6689 -1.2631 -0.3800 O 0 0 0 0 0 0 -1.1566 1.6925 -0.2748 C 0 0 0 0 0 0 -1.4394 2.6646 -1.0385 N 0 0 0 0 0 0 -2.6505 3.3519 -0.9071 N 0 0 0 0 0 0 -3.1258 4.0838 -2.0024 C 0 0 0 0 0 0 -4.3216 4.7141 -1.7397 C 0 0 0 0 0 0 -4.5885 4.3517 -0.3819 C 0 0 0 0 0 0 -3.5661 3.5168 0.1380 C 0 0 0 0 0 0 -3.5341 3.0160 1.4082 N 0 0 0 0 0 0 -4.5914 3.3831 2.1709 C 0 0 0 0 0 0 -4.6646 2.9268 3.5035 C 0 0 0 0 0 0 -5.7420 3.2769 4.3374 C 0 0 0 0 0 0 -6.7692 4.0965 3.8411 C 0 0 0 0 0 0 -6.7118 4.5611 2.5146 C 0 0 0 0 0 0 -5.6388 4.2204 1.6644 C 0 0 0 0 0 0 -5.6322 4.6972 0.3921 N 0 0 0 0 0 0 -5.1676 5.5885 -2.6043 C 0 0 0 0 0 0 -4.7699 5.9633 -3.7086 O 0 0 0 0 0 0 -6.3724 5.9173 -2.1062 N 0 0 0 0 0 0 -7.4106 6.7195 -2.6517 C 0 0 0 0 0 0 -7.5215 7.0415 -4.0259 C 0 0 0 0 0 0 -8.5940 7.8290 -4.4872 C 0 0 0 0 0 0 -9.5716 8.2968 -3.5869 C 0 0 0 0 0 0 -9.4705 7.9720 -2.2198 C 0 0 0 0 0 0 -8.3986 7.1845 -1.7577 C 0 0 0 0 0 0 -10.7210 9.1473 -4.0863 C 0 0 0 0 0 0 -2.4293 4.1302 -3.2087 N 0 0 0 0 0 0 1.5731 -4.3622 2.4953 H 0 0 0 0 0 0 2.2798 -3.2507 3.6674 H 0 0 0 0 0 0 0.6371 -3.8470 3.8972 H 0 0 0 0 0 0 0.5984 -1.5021 3.0277 H 0 0 0 0 0 0 -0.1109 -2.6176 1.8514 H 0 0 0 0 0 0 -0.4744 -0.3792 1.2792 H 0 0 0 0 0 0 1.0002 2.0763 -1.9346 H 0 0 0 0 0 0 3.1092 0.7743 -1.9722 H 0 0 0 0 0 0 3.6112 -1.9322 0.2888 H 0 0 0 0 0 0 -1.8722 1.3478 0.4751 H 0 0 0 0 0 0 -3.8772 2.2973 3.8908 H 0 0 0 0 0 0 -5.7778 2.9168 5.3557 H 0 0 0 0 0 0 -7.6002 4.3706 4.4754 H 0 0 0 0 0 0 -7.5049 5.1918 2.1410 H 0 0 0 0 0 0 -6.5119 5.5820 -1.1604 H 0 0 0 0 0 0 -6.8003 6.6913 -4.7487 H 0 0 0 0 0 0 -8.6601 8.0692 -5.5385 H 0 0 0 0 0 0 -10.2133 8.3254 -1.5195 H 0 0 0 0 0 0 -8.3388 6.9458 -0.7059 H 0 0 0 0 0 0 -11.6059 9.0130 -3.4636 H 0 0 0 0 0 0 -10.4438 10.2016 -4.0678 H 0 0 0 0 0 0 -10.9867 8.8797 -5.1094 H 0 0 0 0 0 0 -1.5364 3.6732 -3.3265 H 0 0 0 0 0 0 -2.7405 4.6953 -3.9909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 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 36 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 25 2 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 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01897559 > 55.177 > 7.63412e-05 > 1 $$$$ ZINC01901976 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 12.1270 -0.2983 4.9076 C 0 0 0 0 0 0 11.0177 0.1642 3.9781 C 0 0 0 0 0 0 10.8002 1.5544 3.8337 C 0 0 0 0 0 0 9.7667 2.0374 3.0084 C 0 0 0 0 0 0 8.9555 1.1162 2.3193 C 0 0 0 0 0 0 9.1580 -0.2709 2.4358 C 0 0 0 0 0 0 10.1909 -0.7503 3.2661 C 0 0 0 0 0 0 10.3728 -2.5433 3.3903 S 0 0 0 0 0 0 9.5759 -3.1787 2.3303 O 0 0 0 0 0 0 11.7913 -2.8865 3.5589 O 0 0 0 0 0 0 9.5959 -2.9032 4.8723 N 0 0 2 0 0 0 8.1459 -2.7468 4.9458 C 0 0 0 0 0 0 7.8045 -1.8263 6.1242 C 0 0 2 0 0 0 7.9817 -2.3479 7.0662 H 0 0 0 0 0 0 6.3708 -1.2878 6.0785 C 0 0 0 0 0 0 6.5483 0.1130 5.5303 C 0 0 0 0 0 0 7.8885 0.5072 6.1318 C 0 0 0 0 0 0 8.6603 -0.6840 6.0530 O 0 0 0 0 0 0 7.8524 1.6113 1.4841 C 0 0 0 0 0 0 8.0358 2.4618 0.2800 C 0 0 0 0 0 0 9.3232 2.8100 -0.1928 C 0 0 0 0 0 0 9.4702 3.6150 -1.3388 C 0 0 0 0 0 0 8.3329 4.0748 -2.0273 C 0 0 0 0 0 0 7.0471 3.7251 -1.5732 C 0 0 0 0 0 0 6.8903 2.9175 -0.4226 C 0 0 0 0 0 0 5.5362 2.5095 0.0752 C 0 0 0 0 0 0 4.4714 2.9381 -0.5254 N 0 0 0 0 0 0 3.2361 2.5147 -0.0322 C 0 0 0 0 0 0 2.4942 3.3592 0.8191 C 0 0 0 0 0 0 1.2530 2.9375 1.3332 C 0 0 0 0 0 0 0.7404 1.6691 0.9932 C 0 0 0 0 0 0 -0.5004 1.2402 1.5080 C 0 0 0 0 0 0 -1.0085 -0.0273 1.1616 C 0 0 0 0 0 0 -0.2791 -0.8686 0.2991 C 0 0 0 0 0 0 0.9604 -0.4447 -0.2187 C 0 0 0 0 0 0 1.4746 0.8224 0.1262 C 0 0 0 0 0 0 2.7155 1.2509 -0.3873 C 0 0 0 0 0 0 5.5666 1.6615 1.1862 N 0 0 0 0 0 0 4.6654 1.3522 1.5258 H 0 0 0 0 0 0 6.6629 1.2531 1.8538 N 0 0 0 0 0 0 11.7720 -1.0725 5.5875 H 0 0 0 0 0 0 12.9637 -0.6975 4.3333 H 0 0 0 0 0 0 12.5040 0.5224 5.5180 H 0 0 0 0 0 0 11.4193 2.2604 4.3686 H 0 0 0 0 0 0 9.5950 3.1011 2.9174 H 0 0 0 0 0 0 8.5229 -0.9656 1.9051 H 0 0 0 0 0 0 10.0418 -2.3623 5.6122 H 0 0 0 0 0 0 7.7704 -2.3222 4.0138 H 0 0 0 0 0 0 7.6781 -3.7253 5.0575 H 0 0 0 0 0 0 5.6949 -1.8984 5.4785 H 0 0 0 0 0 0 5.9645 -1.2377 7.0897 H 0 0 0 0 0 0 6.6206 0.0884 4.4424 H 0 0 0 0 0 0 5.7402 0.7914 5.8051 H 0 0 0 0 0 0 8.3634 1.3327 5.6016 H 0 0 0 0 0 0 7.7730 0.7931 7.1784 H 0 0 0 0 0 0 10.2112 2.4597 0.3122 H 0 0 0 0 0 0 10.4573 3.8762 -1.6928 H 0 0 0 0 0 0 8.4444 4.6904 -2.9086 H 0 0 0 0 0 0 6.1805 4.0762 -2.1154 H 0 0 0 0 0 0 2.8796 4.3340 1.0816 H 0 0 0 0 0 0 0.6970 3.5940 1.9862 H 0 0 0 0 0 0 -1.0680 1.8803 2.1674 H 0 0 0 0 0 0 -1.9602 -0.3530 1.5560 H 0 0 0 0 0 0 -0.6712 -1.8393 0.0321 H 0 0 0 0 0 0 1.5124 -1.0951 -0.8817 H 0 0 0 0 0 0 3.2750 0.6106 -1.0543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 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 45 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 46 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 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 19 40 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 28 37 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M END > ZINC01901976 > 13_S_18_12_15_14 > 28.8018 > 5.61395e-05 > 1 > 11_S_8_12_47 > 13_S_18_12_15_14 $$$$ ZINC01907048 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 5.4643 -3.4599 0.4113 C 0 0 0 0 0 0 5.4616 -2.3385 1.4566 C 0 0 0 0 0 0 4.2533 -1.4018 1.3110 C 0 0 0 0 0 0 4.2477 -0.2774 2.3564 C 0 0 0 0 0 0 3.0490 0.6377 2.1984 C 0 0 0 0 0 0 1.8458 0.3543 2.8761 C 0 0 0 0 0 0 0.7313 1.2014 2.7242 C 0 0 0 0 0 0 0.8042 2.3325 1.8851 C 0 0 0 0 0 0 2.0156 2.6216 1.2149 C 0 0 0 0 0 0 3.1296 1.7741 1.3681 C 0 0 0 0 0 0 -0.3443 3.1589 1.7946 N 0 0 0 0 0 0 -0.7431 3.9188 0.7620 C 0 0 0 0 0 0 -0.1663 3.9646 -0.3219 O 0 0 0 0 0 0 -1.9663 4.6767 1.0331 C 0 0 0 0 0 0 -3.1558 4.0962 1.2888 C 0 0 0 0 0 0 -4.5391 5.1681 1.2190 S 0 0 0 0 0 0 -3.4270 6.5104 0.7118 C 0 0 0 0 0 0 -2.0931 6.0556 0.7541 N 0 0 0 0 0 0 -1.0507 6.9457 0.6784 C 0 0 0 0 0 0 0.1089 6.6781 0.9933 O 0 0 0 0 0 0 -1.4200 8.2848 0.2251 C 0 0 0 0 0 0 -2.7174 8.6272 0.0670 C 0 0 0 0 0 0 -3.7334 7.7217 0.3737 N 0 0 0 0 0 0 -3.1378 10.0087 -0.3948 C 0 0 0 0 0 0 -3.4294 10.0423 -1.9016 C 0 0 0 0 0 0 -3.8529 11.4329 -2.3891 C 0 0 0 0 0 0 -3.4611 2.7009 1.5892 C 0 0 0 0 0 0 -2.8488 2.0481 2.4318 O 0 0 0 0 0 0 -4.5063 2.2313 0.8842 N 0 0 0 0 0 0 -5.0824 0.9323 0.8942 C 0 0 0 0 0 0 -6.4087 0.8074 0.4270 C 0 0 0 0 0 0 -7.0373 -0.4523 0.3877 C 0 0 0 0 0 0 -6.3410 -1.6013 0.8066 C 0 0 0 0 0 0 -5.0135 -1.4890 1.2603 C 0 0 0 0 0 0 -4.3832 -0.2302 1.3009 C 0 0 0 0 0 0 4.5717 -4.0807 0.4952 H 0 0 0 0 0 0 5.4972 -3.0561 -0.6012 H 0 0 0 0 0 0 6.3319 -4.1081 0.5377 H 0 0 0 0 0 0 6.3842 -1.7630 1.3682 H 0 0 0 0 0 0 5.4671 -2.7778 2.4550 H 0 0 0 0 0 0 3.3314 -1.9788 1.3971 H 0 0 0 0 0 0 4.2488 -0.9642 0.3117 H 0 0 0 0 0 0 5.1604 0.3146 2.2766 H 0 0 0 0 0 0 4.2442 -0.6988 3.3625 H 0 0 0 0 0 0 1.7719 -0.5150 3.5130 H 0 0 0 0 0 0 -0.1854 0.9694 3.2479 H 0 0 0 0 0 0 2.1059 3.4942 0.5837 H 0 0 0 0 0 0 4.0459 2.0033 0.8439 H 0 0 0 0 0 0 -1.0176 3.0523 2.5410 H 0 0 0 0 0 0 -0.6354 8.9945 0.0082 H 0 0 0 0 0 0 -4.0234 10.3144 0.1647 H 0 0 0 0 0 0 -2.3562 10.7286 -0.1470 H 0 0 0 0 0 0 -2.5449 9.7204 -2.4532 H 0 0 0 0 0 0 -4.2157 9.3231 -2.1361 H 0 0 0 0 0 0 -4.7591 11.7691 -1.8842 H 0 0 0 0 0 0 -3.0722 12.1716 -2.2046 H 0 0 0 0 0 0 -4.0546 11.4247 -3.4607 H 0 0 0 0 0 0 -4.9631 2.9034 0.2898 H 0 0 0 0 0 0 -6.9612 1.6762 0.1003 H 0 0 0 0 0 0 -8.0549 -0.5380 0.0348 H 0 0 0 0 0 0 -6.8221 -2.5685 0.7760 H 0 0 0 0 0 0 -4.4732 -2.3701 1.5749 H 0 0 0 0 0 0 -3.3584 -0.1833 1.6387 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 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 17 23 2 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 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC01907048 > -15.5929 > 4.24343e-05 > 1 $$$$ ZINC01915794 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -0.5166 -1.0435 -2.7529 C 0 0 0 0 0 0 -0.0383 -0.8999 -1.3038 C 0 0 0 0 0 0 -0.8352 0.1566 -0.5246 C 0 0 0 0 0 0 -0.3593 0.2954 0.9335 C 0 0 0 0 0 0 -1.1111 1.3792 1.7056 C 0 0 0 0 0 0 -2.3057 1.0867 2.1124 N 0 0 0 0 0 0 -3.0097 2.0248 2.8697 C 0 0 0 0 0 0 -4.1993 1.8424 3.1279 O 0 0 0 0 0 0 -2.2730 3.1932 3.3893 C 0 0 0 0 0 0 -1.0308 3.4417 2.8861 C 0 0 0 0 0 0 -0.4498 2.5945 1.9214 N 0 0 0 0 0 0 0.5438 3.0868 0.9539 C 0 0 0 0 0 0 1.9518 3.2667 1.4899 C 0 0 0 0 0 0 2.5008 2.3766 2.4383 C 0 0 0 0 0 0 3.6867 2.7205 3.1158 C 0 0 0 0 0 0 4.3308 3.9471 2.8497 C 0 0 0 0 0 0 3.8463 4.7612 1.8058 C 0 0 0 0 0 0 2.6627 4.4268 1.1301 C 0 0 0 0 0 0 5.4141 4.4358 3.7162 C 0 0 0 0 0 0 6.6409 3.7385 3.7731 C 0 0 0 0 0 0 7.6943 4.1987 4.5857 C 0 0 0 0 0 0 7.5262 5.3660 5.3520 C 0 0 0 0 0 0 6.3024 6.0606 5.3062 C 0 0 0 0 0 0 5.2341 5.6070 4.5039 C 0 0 0 0 0 0 3.9652 6.3681 4.5101 C 0 0 0 0 0 0 1.9581 6.8782 4.8037 N 0 0 0 0 0 0 2.5635 7.8741 4.1367 N 0 0 0 0 0 0 3.8591 7.5785 3.9472 N 0 0 0 0 0 0 -0.1475 4.5721 3.4361 C 0 0 0 0 0 0 -0.0951 5.6837 2.5640 O 0 0 0 0 0 0 -2.9361 4.0985 4.3560 C 0 0 0 0 0 0 -3.1423 5.4583 4.0347 C 0 0 0 0 0 0 -3.7673 6.3173 4.9590 C 0 0 0 0 0 0 -4.1974 5.8206 6.2046 C 0 0 0 0 0 0 -4.0003 4.4638 6.5271 C 0 0 0 0 0 0 -3.3707 3.6041 5.6058 C 0 0 0 0 0 0 -1.5648 -1.3414 -2.7944 H 0 0 0 0 0 0 -0.4133 -0.1042 -3.2970 H 0 0 0 0 0 0 0.0649 -1.7991 -3.2816 H 0 0 0 0 0 0 1.0205 -0.6369 -1.2990 H 0 0 0 0 0 0 -0.1187 -1.8642 -0.8003 H 0 0 0 0 0 0 -1.8939 -0.1083 -0.5311 H 0 0 0 0 0 0 -0.7638 1.1157 -1.0383 H 0 0 0 0 0 0 -0.5138 -0.6538 1.4484 H 0 0 0 0 0 0 0.7164 0.4625 0.9762 H 0 0 0 0 0 0 0.6041 2.4760 0.0566 H 0 0 0 0 0 0 0.1869 4.0531 0.5954 H 0 0 0 0 0 0 1.9657 1.4867 2.7317 H 0 0 0 0 0 0 4.0460 2.0936 3.9178 H 0 0 0 0 0 0 4.3167 5.7146 1.6093 H 0 0 0 0 0 0 2.2476 5.1296 0.4229 H 0 0 0 0 0 0 6.7713 2.8476 3.1775 H 0 0 0 0 0 0 8.6293 3.6596 4.6167 H 0 0 0 0 0 0 8.3281 5.7312 5.9758 H 0 0 0 0 0 0 6.1557 6.9568 5.8913 H 0 0 0 0 0 0 -0.4757 4.9093 4.4192 H 0 0 0 0 0 0 0.8634 4.2150 3.6226 H 0 0 0 0 0 0 0.6073 6.2381 2.9098 H 0 0 0 0 0 0 -2.8008 5.8501 3.0861 H 0 0 0 0 0 0 -3.9033 7.3602 4.7127 H 0 0 0 0 0 0 -4.6693 6.4833 6.9149 H 0 0 0 0 0 0 -4.3242 4.0832 7.4843 H 0 0 0 0 0 0 -3.2166 2.5660 5.8617 H 0 0 0 0 0 0 2.8358 5.8954 5.0560 N 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 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 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 28 2 0 0 0 25 64 1 0 0 0 26 27 2 0 0 0 26 64 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC01915794 > 36.4608 > 8.1156e-05 > 1 $$$$ ZINC01922685 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.4174 5.3148 2.1049 C 0 0 0 0 0 0 -3.4759 4.5745 3.0345 C 0 0 0 0 0 0 -2.4558 3.7721 2.7234 C 0 0 0 0 0 0 -1.8075 3.3456 3.9579 C 0 0 0 0 0 0 -0.7717 2.6930 4.0861 O 0 0 0 0 0 0 -2.5498 3.8916 4.9504 N 0 0 0 0 0 0 -3.5912 4.6524 4.3981 N 0 0 0 0 0 0 -4.8634 4.4768 5.0955 C 0 0 0 0 0 0 -2.2195 3.9303 6.3379 C 0 0 0 0 0 0 -2.3901 5.1248 7.0752 C 0 0 0 0 0 0 -2.0862 5.1647 8.4500 C 0 0 0 0 0 0 -1.6115 4.0099 9.1006 C 0 0 0 0 0 0 -1.4399 2.8158 8.3750 C 0 0 0 0 0 0 -1.7439 2.7752 7.0004 C 0 0 0 0 0 0 -2.0167 3.4914 1.4300 N 0 0 0 0 0 0 -1.6416 2.2809 0.9898 C 0 0 0 0 0 0 -1.7953 1.2351 1.6156 O 0 0 0 0 0 0 -0.9804 2.2312 -0.3779 C 0 0 0 0 0 0 0.4048 2.6401 -0.2436 N 0 0 0 0 0 0 1.4598 1.9254 0.1795 C 0 0 0 0 0 0 2.6110 2.5878 0.1883 N 0 0 0 0 0 0 2.2844 3.8645 -0.2191 N 0 0 0 0 0 0 0.9667 3.8476 -0.4433 C 0 0 0 0 0 0 0.0036 5.2510 -0.9253 S 0 0 0 0 0 0 1.2942 6.5309 -0.8867 C 0 0 0 0 0 0 0.7247 7.9078 -1.2480 C 0 0 0 0 0 0 1.7861 8.9901 -1.2153 C 0 0 0 0 0 0 2.0566 9.6811 -0.0153 C 0 0 0 0 0 0 3.0469 10.6820 0.0163 C 0 0 0 0 0 0 3.7704 10.9952 -1.1506 C 0 0 0 0 0 0 3.5037 10.3063 -2.3496 C 0 0 0 0 0 0 2.5136 9.3051 -2.3823 C 0 0 0 0 0 0 1.3127 0.6133 0.5765 N 0 0 0 0 0 0 -3.8505 5.9204 1.3976 H 0 0 0 0 0 0 -5.0255 4.6065 1.5418 H 0 0 0 0 0 0 -5.0825 5.9809 2.6548 H 0 0 0 0 0 0 -5.0015 5.2648 5.8358 H 0 0 0 0 0 0 -5.7051 4.5195 4.4041 H 0 0 0 0 0 0 -4.9128 3.5149 5.6086 H 0 0 0 0 0 0 -2.7442 6.0199 6.5850 H 0 0 0 0 0 0 -2.2131 6.0830 9.0047 H 0 0 0 0 0 0 -1.3747 4.0405 10.1546 H 0 0 0 0 0 0 -1.0716 1.9291 8.8705 H 0 0 0 0 0 0 -1.6061 1.8518 6.4552 H 0 0 0 0 0 0 -1.9553 4.2762 0.8013 H 0 0 0 0 0 0 -1.4999 2.8707 -1.0907 H 0 0 0 0 0 0 -1.0150 1.2163 -0.7755 H 0 0 0 0 0 0 1.7387 6.5604 0.1093 H 0 0 0 0 0 0 2.0884 6.2602 -1.5840 H 0 0 0 0 0 0 0.2751 7.8774 -2.2413 H 0 0 0 0 0 0 -0.0765 8.1743 -0.5576 H 0 0 0 0 0 0 1.5091 9.4449 0.8858 H 0 0 0 0 0 0 3.2534 11.2085 0.9369 H 0 0 0 0 0 0 4.5312 11.7619 -1.1255 H 0 0 0 0 0 0 4.0604 10.5446 -3.2443 H 0 0 0 0 0 0 2.3184 8.7792 -3.3060 H 0 0 0 0 0 0 0.4046 0.3212 0.9161 H 0 0 0 0 0 0 2.0972 0.2154 1.0707 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 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 37 1 0 0 0 8 38 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 42 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 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 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 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 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 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC01922685 > -20.7399 > 8.66004e-05 > 1 $$$$ ZINC01976444 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.9876 7.9731 1.9439 C 0 0 0 0 0 0 -3.7558 7.0691 1.8213 C 0 0 0 0 0 0 -4.1232 5.6241 1.4640 C 0 0 0 0 0 0 -2.9384 4.8540 1.3688 O 0 0 0 0 0 0 -3.0206 3.5438 1.0593 C 0 0 0 0 0 0 -4.0989 2.9797 0.8589 O 0 0 0 0 0 0 -1.6752 2.8671 0.9890 C 0 0 0 0 0 0 -0.5190 3.5904 1.3839 C 0 0 0 0 0 0 0.7613 3.0078 1.3480 C 0 0 0 0 0 0 0.9176 1.6818 0.9153 C 0 0 0 0 0 0 -0.2079 0.9422 0.5173 C 0 0 0 0 0 0 -1.4999 1.5167 0.5464 C 0 0 0 0 0 0 -2.5780 0.6896 0.1135 N 0 0 0 0 0 0 -3.0569 0.6841 -1.1499 C 0 0 0 0 0 0 -2.6515 1.3855 -2.0794 O 0 0 0 0 0 0 -4.1306 -0.2957 -1.1695 C 0 0 0 0 0 0 -4.2267 -0.7700 0.0695 C 0 0 0 0 0 0 -3.2378 -0.1585 0.9263 C 0 0 0 0 0 0 -3.0330 -0.3223 2.1317 O 0 0 0 0 0 0 -5.3241 -1.9779 0.7633 S 0 0 0 0 0 0 -4.2203 -2.9366 1.7689 C 0 0 0 0 0 0 -3.1365 -3.4100 1.1616 N 0 0 0 0 0 0 -2.3024 -4.1308 1.9241 C 0 0 0 0 0 0 -2.5701 -4.3870 3.2765 C 0 0 0 0 0 0 -3.7583 -3.8449 3.7890 C 0 0 0 0 0 0 -4.5970 -3.1338 3.0243 N 0 0 0 0 0 0 -4.1648 -4.0425 5.2319 C 0 0 0 0 0 0 -1.0490 -4.6472 1.2543 C 0 0 0 0 0 0 -4.9455 -0.6182 -2.2554 N 0 0 0 0 0 0 -4.6618 -0.7447 -3.5670 C 0 0 0 0 0 0 -3.3531 -0.8169 -4.0955 C 0 0 0 0 0 0 -3.1558 -0.9684 -5.4818 C 0 0 0 0 0 0 -4.2624 -1.0641 -6.3470 C 0 0 0 0 0 0 -5.5690 -1.0177 -5.8247 C 0 0 0 0 0 0 -5.7672 -0.8657 -4.4378 C 0 0 0 0 0 0 -7.0350 -0.8413 -3.9218 O 0 0 0 0 0 0 -5.5446 8.0093 1.0071 H 0 0 0 0 0 0 -5.6630 7.6157 2.7219 H 0 0 0 0 0 0 -4.6982 8.9931 2.1980 H 0 0 0 0 0 0 -3.2020 7.0814 2.7607 H 0 0 0 0 0 0 -3.0850 7.4715 1.0612 H 0 0 0 0 0 0 -4.6600 5.5933 0.5145 H 0 0 0 0 0 0 -4.7784 5.1999 2.2266 H 0 0 0 0 0 0 -0.5928 4.6114 1.7285 H 0 0 0 0 0 0 1.6242 3.5808 1.6552 H 0 0 0 0 0 0 1.8992 1.2319 0.8878 H 0 0 0 0 0 0 -0.0746 -0.0775 0.1852 H 0 0 0 0 0 0 -1.8939 -4.9614 3.8927 H 0 0 0 0 0 0 -4.9070 -4.8368 5.3065 H 0 0 0 0 0 0 -3.3064 -4.3088 5.8481 H 0 0 0 0 0 0 -4.5994 -3.1264 5.6330 H 0 0 0 0 0 0 -1.2272 -4.8385 0.1957 H 0 0 0 0 0 0 -0.2504 -3.9108 1.3411 H 0 0 0 0 0 0 -0.7168 -5.5765 1.7162 H 0 0 0 0 0 0 -5.9243 -0.8123 -2.0801 H 0 0 0 0 0 0 -2.4879 -0.7622 -3.4540 H 0 0 0 0 0 0 -2.1518 -1.0119 -5.8785 H 0 0 0 0 0 0 -4.1079 -1.1798 -7.4101 H 0 0 0 0 0 0 -6.4097 -1.1039 -6.4966 H 0 0 0 0 0 0 -7.7060 -0.8647 -4.5855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 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 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 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 29 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 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 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 27 49 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 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 M END > ZINC01976444 > -66.5376 > 0.000112139 > 1 $$$$ ZINC01985592 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -5.6821 -10.6768 0.2706 C 0 0 0 0 0 0 -4.1765 -10.4803 0.5186 C 0 0 1 0 0 0 -3.9667 -10.8178 1.5360 H 0 0 0 0 0 0 -3.3029 -11.2989 -0.4576 C 0 0 0 0 0 0 -3.7917 -11.7363 -1.4982 O 0 0 0 0 0 0 -2.0221 -11.4788 -0.0906 N 0 0 0 0 0 0 -0.9748 -12.1659 -0.7589 C 0 0 0 0 0 0 0.3469 -11.8490 -0.3797 C 0 0 0 0 0 0 1.4392 -12.5005 -0.9840 C 0 0 0 0 0 0 1.2232 -13.4860 -1.9652 C 0 0 0 0 0 0 -0.0956 -13.8102 -2.3460 C 0 0 0 0 0 0 -1.1899 -13.1605 -1.7431 C 0 0 0 0 0 0 2.3024 -14.1019 -2.5452 O 0 0 0 0 0 0 2.3633 -15.4704 -2.4851 C 0 0 0 0 0 0 2.3732 -16.1451 -1.2451 C 0 0 0 0 0 0 2.4423 -17.5516 -1.2051 C 0 0 0 0 0 0 2.5070 -18.2880 -2.4042 C 0 0 0 0 0 0 2.5050 -17.6170 -3.6428 C 0 0 0 0 0 0 2.4357 -16.2104 -3.6818 C 0 0 0 0 0 0 -3.8978 -9.0845 0.3915 O 0 0 0 0 0 0 -2.8052 -8.5241 0.9557 C 0 0 0 0 0 0 -1.9817 -9.1627 1.6160 O 0 0 0 0 0 0 -2.6948 -7.0607 0.6930 C 0 0 0 0 0 0 -3.6609 -6.3677 -0.0994 C 0 0 0 0 0 0 -3.5485 -4.9777 -0.3476 C 0 0 0 0 0 0 -2.4479 -4.3168 0.2190 C 0 0 0 0 0 0 -1.5154 -4.9714 0.9799 C 0 0 0 0 0 0 -1.5964 -6.3481 1.2458 C 0 0 0 0 0 0 -0.5079 -3.9683 1.4046 C 0 0 0 0 0 0 0.4754 -4.2019 2.1060 O 0 0 0 0 0 0 -0.8987 -2.7832 0.8724 N 0 0 0 0 0 0 -2.0433 -2.8908 0.1521 C 0 0 0 0 0 0 -2.6539 -2.0059 -0.4459 O 0 0 0 0 0 0 -0.1653 -1.5260 1.0550 C 0 0 0 0 0 0 0.8888 -1.3093 -0.0465 C 0 0 0 0 0 0 1.6641 0.0006 0.1297 C 0 0 0 0 0 0 2.6038 0.1078 -0.9249 O 0 0 0 0 0 0 3.3756 1.2944 -0.8509 C 0 0 0 0 0 0 -5.9699 -10.3197 -0.7192 H 0 0 0 0 0 0 -5.9564 -11.7304 0.3340 H 0 0 0 0 0 0 -6.2748 -10.1337 1.0062 H 0 0 0 0 0 0 -1.7520 -10.9611 0.7372 H 0 0 0 0 0 0 0.5367 -11.0968 0.3725 H 0 0 0 0 0 0 2.4483 -12.2462 -0.6950 H 0 0 0 0 0 0 -0.2700 -14.5634 -3.1002 H 0 0 0 0 0 0 -2.1847 -13.4465 -2.0498 H 0 0 0 0 0 0 2.3255 -15.5816 -0.3248 H 0 0 0 0 0 0 2.4465 -18.0644 -0.2543 H 0 0 0 0 0 0 2.5605 -19.3669 -2.3739 H 0 0 0 0 0 0 2.5579 -18.1800 -4.5633 H 0 0 0 0 0 0 2.4362 -15.6945 -4.6308 H 0 0 0 0 0 0 -4.4999 -6.8971 -0.5292 H 0 0 0 0 0 0 -4.2731 -4.4439 -0.9471 H 0 0 0 0 0 0 -0.8430 -6.8359 1.8501 H 0 0 0 0 0 0 0.3168 -1.5221 2.0345 H 0 0 0 0 0 0 -0.8676 -0.6901 1.0646 H 0 0 0 0 0 0 0.4072 -1.3055 -1.0255 H 0 0 0 0 0 0 1.5960 -2.1401 -0.0520 H 0 0 0 0 0 0 0.9789 0.8499 0.1104 H 0 0 0 0 0 0 2.1774 0.0085 1.0927 H 0 0 0 0 0 0 3.9492 1.3360 0.0761 H 0 0 0 0 0 0 4.0796 1.3259 -1.6826 H 0 0 0 0 0 0 2.7438 2.1816 -0.9122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 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 13 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 46 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 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 51 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 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 34 1 0 0 0 32 33 2 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01985592 > 2_S_20_4_1_3 > 31.4358 > 7.92948e-05 > 1 > 2_S_20_4_1_3 $$$$ ZINC01985593 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.0812 1.6847 -1.8950 C 0 0 0 0 0 0 3.7269 2.6229 -0.8579 C 0 0 2 0 0 0 4.0060 3.5607 -1.3429 H 0 0 0 0 0 0 5.0335 2.0334 -0.2984 C 0 0 0 0 0 0 5.8533 1.5429 -1.0716 O 0 0 0 0 0 0 5.1996 2.1146 1.0346 N 0 0 0 0 0 0 6.2726 1.6798 1.8588 C 0 0 0 0 0 0 6.2741 2.1284 3.1972 C 0 0 0 0 0 0 7.2948 1.7344 4.0835 C 0 0 0 0 0 0 8.3275 0.8855 3.6441 C 0 0 0 0 0 0 8.3239 0.4199 2.3130 C 0 0 0 0 0 0 7.3050 0.8132 1.4241 C 0 0 0 0 0 0 9.3061 0.5090 4.5278 O 0 0 0 0 0 0 10.6106 0.7428 4.1750 C 0 0 0 0 0 0 11.0617 2.0455 3.8703 C 0 0 0 0 0 0 12.4076 2.2637 3.5158 C 0 0 0 0 0 0 13.3084 1.1817 3.4703 C 0 0 0 0 0 0 12.8631 -0.1179 3.7817 C 0 0 0 0 0 0 11.5169 -0.3353 4.1356 C 0 0 0 0 0 0 2.8127 2.8477 0.2193 O 0 0 0 0 0 0 1.9192 3.8561 0.1770 C 0 0 0 0 0 0 1.8243 4.6472 -0.7604 O 0 0 0 0 0 0 1.0687 3.9228 1.4007 C 0 0 0 0 0 0 1.1575 2.9365 2.4314 C 0 0 0 0 0 0 0.3474 3.0092 3.5911 C 0 0 0 0 0 0 -0.5435 4.0897 3.6786 C 0 0 0 0 0 0 -0.6394 5.0392 2.6957 C 0 0 0 0 0 0 0.1484 4.9977 1.5336 C 0 0 0 0 0 0 -1.6745 6.0139 3.1215 C 0 0 0 0 0 0 -2.0217 7.0066 2.4836 O 0 0 0 0 0 0 -2.1310 5.5865 4.3254 N 0 0 0 0 0 0 -1.5163 4.4504 4.7393 C 0 0 0 0 0 0 -1.6980 3.8199 5.7799 O 0 0 0 0 0 0 -3.1735 6.2758 5.0936 C 0 0 0 0 0 0 -4.5819 5.7615 4.7426 C 0 0 0 0 0 0 -5.6835 6.4727 5.5355 C 0 0 0 0 0 0 -6.9332 5.9311 5.1462 O 0 0 0 0 0 0 -8.0238 6.5287 5.8265 C 0 0 0 0 0 0 2.1730 2.1213 -2.3102 H 0 0 0 0 0 0 3.7588 1.4934 -2.7283 H 0 0 0 0 0 0 2.8210 0.7229 -1.4523 H 0 0 0 0 0 0 4.4355 2.5763 1.5028 H 0 0 0 0 0 0 5.4949 2.7828 3.5594 H 0 0 0 0 0 0 7.2898 2.0836 5.1055 H 0 0 0 0 0 0 9.1062 -0.2415 1.9703 H 0 0 0 0 0 0 7.3385 0.4275 0.4167 H 0 0 0 0 0 0 10.3730 2.8768 3.9057 H 0 0 0 0 0 0 12.7480 3.2613 3.2793 H 0 0 0 0 0 0 14.3409 1.3489 3.1986 H 0 0 0 0 0 0 13.5534 -0.9483 3.7502 H 0 0 0 0 0 0 11.1749 -1.3312 4.3763 H 0 0 0 0 0 0 1.8427 2.1057 2.3418 H 0 0 0 0 0 0 0.4032 2.2672 4.3759 H 0 0 0 0 0 0 0.0486 5.7621 0.7739 H 0 0 0 0 0 0 -2.9878 6.1462 6.1616 H 0 0 0 0 0 0 -3.1153 7.3502 4.9087 H 0 0 0 0 0 0 -4.7713 5.8965 3.6765 H 0 0 0 0 0 0 -4.6443 4.6895 4.9353 H 0 0 0 0 0 0 -5.5294 6.3301 6.6065 H 0 0 0 0 0 0 -5.6597 7.5453 5.3354 H 0 0 0 0 0 0 -7.9473 6.3793 6.9043 H 0 0 0 0 0 0 -8.0775 7.5992 5.6239 H 0 0 0 0 0 0 -8.9571 6.0766 5.4905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 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 13 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 46 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 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 51 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 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 34 1 0 0 0 32 33 2 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01985593 > 2_R_20_4_1_3 > 34.6656 > 8.413e-05 > 1 > 2_R_20_4_1_3 $$$$ ZINC01985594 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 1.1740 0.0302 -0.9992 C 0 0 0 0 0 0 0.7639 0.4992 0.3976 C 0 0 0 0 0 0 -0.5677 0.0696 0.6340 O 0 0 0 0 0 0 -1.1579 0.3840 1.8399 C 0 0 0 0 0 0 -0.5090 1.0927 2.8822 C 0 0 0 0 0 0 -1.1827 1.3614 4.0899 C 0 0 0 0 0 0 -2.5095 0.9289 4.2710 C 0 0 0 0 0 0 -3.1621 0.2258 3.2419 C 0 0 0 0 0 0 -2.4892 -0.0492 2.0352 C 0 0 0 0 0 0 -3.1464 -0.7287 1.0409 O 0 0 0 0 0 0 -2.9242 -2.0777 0.8751 C 0 0 0 0 0 0 -2.1184 -2.8216 1.6689 C 0 0 0 0 0 0 -1.8895 -4.1660 1.5057 O 0 0 0 0 0 0 -2.4930 -4.8265 0.4605 C 0 0 0 0 0 0 -2.2338 -6.2008 0.2917 C 0 0 0 0 0 0 -2.8240 -6.9319 -0.7589 C 0 0 0 0 0 0 -3.6926 -6.2607 -1.6549 C 0 0 0 0 0 0 -3.9571 -4.8867 -1.4934 C 0 0 0 0 0 0 -3.3599 -4.1649 -0.4378 C 0 0 0 0 0 0 -3.6250 -2.7167 -0.2533 C 0 0 0 0 0 0 -4.3871 -2.0920 -0.9939 O 0 0 0 0 0 0 -2.5087 -8.2704 -0.8408 O 0 0 0 0 0 0 -3.0889 -9.0360 -1.8981 C 0 0 0 0 0 0 -2.6101 -10.4875 -1.8108 C 0 0 0 0 0 0 -3.0293 -11.3071 -2.6249 O 0 0 0 0 0 0 -1.7478 -10.7581 -0.8159 N 0 0 0 0 0 0 -1.1155 -11.9755 -0.4432 C 0 0 0 0 0 0 -1.1509 -13.1584 -1.2194 C 0 0 0 0 0 0 -0.4880 -14.3209 -0.7790 C 0 0 0 0 0 0 0.2268 -14.3266 0.4421 C 0 0 0 0 0 0 0.2642 -13.1420 1.2102 C 0 0 0 0 0 0 -0.3981 -11.9792 0.7711 C 0 0 0 0 0 0 0.9383 -15.5417 0.9359 C 0 0 0 0 0 0 1.5712 -15.5767 1.9928 O 0 0 0 0 0 0 0.8180 -16.5965 0.1070 O 0 0 0 0 0 0 1.4409 -17.8232 0.4452 C 0 0 0 0 0 0 1.1536 -18.8524 -0.6514 C 0 0 0 0 0 0 2.1937 0.3369 -1.2317 H 0 0 0 0 0 0 1.1233 -1.0561 -1.0762 H 0 0 0 0 0 0 0.5150 0.4502 -1.7596 H 0 0 0 0 0 0 0.8297 1.5868 0.4550 H 0 0 0 0 0 0 1.4402 0.0734 1.1404 H 0 0 0 0 0 0 0.5068 1.4420 2.7804 H 0 0 0 0 0 0 -0.6804 1.9038 4.8781 H 0 0 0 0 0 0 -3.0278 1.1395 5.1955 H 0 0 0 0 0 0 -4.1828 -0.1024 3.3727 H 0 0 0 0 0 0 -1.5671 -2.4347 2.5125 H 0 0 0 0 0 0 -1.5703 -6.7004 0.9818 H 0 0 0 0 0 0 -4.1708 -6.7730 -2.4761 H 0 0 0 0 0 0 -4.6212 -4.3846 -2.1837 H 0 0 0 0 0 0 -4.1777 -9.0261 -1.8288 H 0 0 0 0 0 0 -2.7986 -8.6343 -2.8700 H 0 0 0 0 0 0 -1.5542 -9.9516 -0.2397 H 0 0 0 0 0 0 -1.6758 -13.2037 -2.1613 H 0 0 0 0 0 0 -0.5372 -15.2068 -1.3957 H 0 0 0 0 0 0 0.8052 -13.1214 2.1462 H 0 0 0 0 0 0 -0.3502 -11.0897 1.3823 H 0 0 0 0 0 0 2.5168 -17.6756 0.5510 H 0 0 0 0 0 0 1.0619 -18.1791 1.4045 H 0 0 0 0 0 0 0.0820 -19.0215 -0.7589 H 0 0 0 0 0 0 1.5398 -18.5172 -1.6142 H 0 0 0 0 0 0 1.6215 -19.8088 -0.4178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 47 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 48 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC01985594 > 25.294 > 6.86484e-05 > 1 $$$$ ZINC02008807 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.3692 2.1827 -0.0322 C 0 0 0 0 0 0 2.2464 1.1561 -0.2049 C 0 0 0 0 0 0 0.9963 1.8223 -0.1675 O 0 0 0 0 0 0 -0.1381 1.1077 -0.2994 C 0 0 0 0 0 0 -0.1570 -0.1139 -0.4586 O 0 0 0 0 0 0 -1.3682 1.9497 -0.2355 C 0 0 0 0 0 0 -1.3102 3.3521 -0.0637 C 0 0 0 0 0 0 -2.4928 4.1164 -0.0123 C 0 0 0 0 0 0 -3.7625 3.5077 -0.1281 C 0 0 0 0 0 0 -3.8135 2.1048 -0.2964 C 0 0 0 0 0 0 -2.6343 1.3363 -0.3504 C 0 0 0 0 0 0 -4.9787 4.3257 -0.0940 C 0 0 0 0 0 0 -5.1035 5.6886 -0.2250 C 0 0 0 0 0 0 -6.4537 6.1421 -0.1435 C 0 0 0 0 0 0 -7.3453 5.1217 0.0449 C 0 0 0 0 0 0 -6.5468 3.5776 0.1396 S 0 0 0 0 0 0 -9.1041 5.2770 0.2451 S 0 0 0 0 0 0 -9.5619 4.1152 1.0168 O 0 0 0 0 0 0 -9.3449 6.6503 0.7096 O 0 0 0 0 0 0 -9.7482 5.1847 -1.3462 N 0 0 2 0 0 0 -9.6898 3.9447 -2.1323 C 0 0 2 0 0 0 -8.9905 3.2516 -1.6611 H 0 0 0 0 0 0 -9.1864 4.2761 -3.5530 C 0 0 0 0 0 0 -7.8451 4.9471 -3.5936 C 0 0 0 0 0 0 -7.6062 6.2960 -3.6887 C 0 0 0 0 0 0 -6.2382 6.5080 -3.7320 N 0 0 0 0 0 0 -5.8134 7.4194 -3.8201 H 0 0 0 0 0 0 -5.5551 5.3105 -3.6850 C 0 0 0 0 0 0 -6.5585 4.3018 -3.5952 C 0 0 0 0 0 0 -6.1208 2.9579 -3.5400 C 0 0 0 0 0 0 -4.7482 2.6359 -3.5734 C 0 0 0 0 0 0 -3.7798 3.6546 -3.6586 C 0 0 0 0 0 0 -4.1845 5.0012 -3.7163 C 0 0 0 0 0 0 -11.0843 3.2884 -2.2158 C 0 0 0 0 0 0 -11.6094 2.4881 -0.6744 S 0 0 0 0 0 0 -13.2377 1.9252 -1.2058 C 0 0 0 0 0 0 -13.6647 2.0854 -2.3479 O 0 0 0 0 0 0 -14.0635 1.2198 -0.1406 C 0 0 0 0 0 0 3.3456 2.9270 -0.8284 H 0 0 0 0 0 0 3.2794 2.7050 0.9205 H 0 0 0 0 0 0 4.3449 1.6973 -0.0568 H 0 0 0 0 0 0 2.2925 0.4101 0.5900 H 0 0 0 0 0 0 2.3584 0.6314 -1.1550 H 0 0 0 0 0 0 -0.3606 3.8587 0.0301 H 0 0 0 0 0 0 -2.4127 5.1840 0.1213 H 0 0 0 0 0 0 -4.7601 1.5976 -0.4039 H 0 0 0 0 0 0 -2.7082 0.2661 -0.4848 H 0 0 0 0 0 0 -4.2847 6.3743 -0.3817 H 0 0 0 0 0 0 -6.7317 7.1828 -0.2165 H 0 0 0 0 0 0 -9.4426 5.9971 -1.8741 H 0 0 0 0 0 0 -9.1377 3.3545 -4.1352 H 0 0 0 0 0 0 -9.9229 4.8964 -4.0664 H 0 0 0 0 0 0 -8.3001 7.1245 -3.7449 H 0 0 0 0 0 0 -6.8513 2.1672 -3.4691 H 0 0 0 0 0 0 -4.4339 1.6026 -3.5222 H 0 0 0 0 0 0 -2.7290 3.4003 -3.6706 H 0 0 0 0 0 0 -3.4452 5.7840 -3.7811 H 0 0 0 0 0 0 -11.8324 4.0255 -2.5116 H 0 0 0 0 0 0 -11.0829 2.5190 -2.9891 H 0 0 0 0 0 0 -14.2021 1.8728 0.7207 H 0 0 0 0 0 0 -15.0442 0.9489 -0.5317 H 0 0 0 0 0 0 -13.5576 0.3123 0.1878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 17 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 50 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 34 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 53 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 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 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC02008807 > 21_R_20_34_23_22 > -27.6154 > 8.10357e-05 > 1 > 20_S_17_21_50 > 21_R_20_34_23_22 $$$$ ZINC02020941 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -1.3694 -17.6528 0.3241 C 0 0 0 0 0 0 -0.2069 -16.8760 0.7486 N 0 0 0 0 0 0 0.7659 -17.6323 1.5342 C 0 0 0 0 0 0 -0.0411 -15.5641 0.4371 C 0 0 0 0 0 0 -1.1211 -14.7900 -0.0497 C 0 0 0 0 0 0 -0.9511 -13.4293 -0.3722 C 0 0 0 0 0 0 0.3044 -12.8072 -0.2173 C 0 0 0 0 0 0 1.3880 -13.5724 0.2670 C 0 0 0 0 0 0 1.2159 -14.9325 0.5900 C 0 0 0 0 0 0 0.4532 -11.3843 -0.5621 C 0 0 0 0 0 0 1.5720 -10.7639 -0.4388 N 0 0 0 0 0 0 1.5993 -9.4540 -0.7842 N 0 0 0 0 0 0 2.6941 -8.6805 -0.7279 C 0 0 0 0 0 0 3.8121 -9.0900 -0.4175 O 0 0 0 0 0 0 2.4896 -7.2565 -1.1616 C 0 0 0 0 0 0 3.5227 -6.5759 -1.8400 C 0 0 0 0 0 0 3.3541 -5.2377 -2.2449 C 0 0 0 0 0 0 2.1495 -4.5548 -1.9754 C 0 0 0 0 0 0 1.1230 -5.2254 -1.2682 C 0 0 0 0 0 0 1.2933 -6.5639 -0.8641 C 0 0 0 0 0 0 2.0561 -3.2013 -2.3963 N 0 0 0 0 0 0 0.9634 -2.4379 -2.5645 C 0 0 0 0 0 0 -0.1962 -2.8382 -2.4831 O 0 0 0 0 0 0 1.2495 -1.0276 -2.9874 C 0 0 0 0 0 0 0.3975 -0.3941 -3.9150 C 0 0 0 0 0 0 0.6383 0.9379 -4.3281 C 0 0 0 0 0 0 1.7417 1.6331 -3.7823 C 0 0 0 0 0 0 2.5948 1.0222 -2.8362 C 0 0 0 0 0 0 2.3372 -0.3119 -2.4391 C 0 0 0 0 0 0 3.6371 1.7815 -2.3452 O 0 0 0 0 0 0 4.4972 1.2089 -1.3723 C 0 0 0 0 0 0 2.0015 2.9187 -4.1807 O 0 0 0 0 0 0 1.2442 3.8848 -3.4725 C 0 0 0 0 0 0 -0.1473 1.6104 -5.2419 O 0 0 0 0 0 0 -1.2625 0.9335 -5.8016 C 0 0 0 0 0 0 -1.6196 -17.4400 -0.7161 H 0 0 0 0 0 0 -1.1921 -18.7268 0.3942 H 0 0 0 0 0 0 -2.2348 -17.4139 0.9434 H 0 0 0 0 0 0 1.1176 -17.0466 2.3847 H 0 0 0 0 0 0 0.3413 -18.5528 1.9368 H 0 0 0 0 0 0 1.6270 -17.8996 0.9203 H 0 0 0 0 0 0 -2.1013 -15.2235 -0.1739 H 0 0 0 0 0 0 -1.7982 -12.8682 -0.7385 H 0 0 0 0 0 0 2.3628 -13.1226 0.3933 H 0 0 0 0 0 0 2.0742 -15.4801 0.9473 H 0 0 0 0 0 0 -0.4283 -10.8584 -0.9328 H 0 0 0 0 0 0 0.7349 -9.0535 -1.1110 H 0 0 0 0 0 0 4.4517 -7.0881 -2.0516 H 0 0 0 0 0 0 4.1616 -4.7464 -2.7681 H 0 0 0 0 0 0 0.1993 -4.7273 -1.0120 H 0 0 0 0 0 0 0.5007 -7.0435 -0.3085 H 0 0 0 0 0 0 2.9219 -2.7542 -2.6490 H 0 0 0 0 0 0 -0.4378 -0.9586 -4.3022 H 0 0 0 0 0 0 2.9592 -0.7948 -1.7017 H 0 0 0 0 0 0 3.9511 0.9356 -0.4684 H 0 0 0 0 0 0 5.0149 0.3323 -1.7638 H 0 0 0 0 0 0 5.2553 1.9394 -1.0902 H 0 0 0 0 0 0 0.1738 3.7525 -3.6351 H 0 0 0 0 0 0 1.4440 3.8327 -2.4013 H 0 0 0 0 0 0 1.5143 4.8831 -3.8161 H 0 0 0 0 0 0 -0.9535 0.0481 -6.3587 H 0 0 0 0 0 0 -1.9817 0.6463 -5.0333 H 0 0 0 0 0 0 -1.7732 1.5984 -6.4979 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 3 1 0 0 0 2 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 47 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 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 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 53 1 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC02020941 > 32.8766 > 9.17761e-05 > 1 $$$$ ZINC02024046 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -0.2503 1.6423 -3.4339 C 0 0 0 0 0 0 0.7202 0.9551 -2.4958 C 0 0 0 0 0 0 0.3082 -0.1807 -1.7658 C 0 0 0 0 0 0 1.2114 -0.8280 -0.8992 C 0 0 0 0 0 0 2.5241 -0.3371 -0.7677 C 0 0 0 0 0 0 2.9430 0.7949 -1.4931 C 0 0 0 0 0 0 2.0374 1.4435 -2.3564 C 0 0 0 0 0 0 3.6834 -1.2067 0.2846 S 0 0 0 0 0 0 5.0358 -0.6850 0.0419 O 0 0 0 0 0 0 3.1332 -1.2860 1.6436 O 0 0 0 0 0 0 3.6485 -2.7991 -0.3443 N 0 0 1 0 0 0 4.1584 -3.0250 -1.6957 C 0 0 0 0 0 0 3.0801 -3.7056 -2.5511 C 0 0 0 0 0 0 3.5039 -3.8545 -3.9431 N 0 0 0 0 0 0 4.0605 -5.1763 -4.2303 C 0 0 0 0 0 0 3.0117 -6.1172 -4.8406 C 0 0 0 0 0 0 3.6395 -7.3844 -5.2112 N 0 0 2 0 0 0 3.4859 -7.9282 -6.8277 S 0 0 0 0 0 0 4.1908 -9.2142 -6.9008 O 0 0 0 0 0 0 2.0624 -7.8214 -7.1771 O 0 0 0 0 0 0 4.4077 -6.7008 -7.7505 C 0 0 0 0 0 0 3.7781 -5.9721 -8.7779 C 0 0 0 0 0 0 4.4972 -4.9741 -9.4657 C 0 0 0 0 0 0 5.8392 -4.7046 -9.1202 C 0 0 0 0 0 0 6.4631 -5.4389 -8.0886 C 0 0 0 0 0 0 5.7465 -6.4398 -7.4027 C 0 0 0 0 0 0 6.6093 -3.6227 -9.8486 C 0 0 0 0 0 0 3.3917 -2.8636 -4.8765 C 0 0 0 0 0 0 2.8702 -1.5887 -4.5385 C 0 0 0 0 0 0 2.7536 -0.5662 -5.4995 C 0 0 0 0 0 0 3.1572 -0.7938 -6.8261 C 0 0 0 0 0 0 3.6772 -2.0490 -7.1848 C 0 0 0 0 0 0 3.7920 -3.0695 -6.2214 C 0 0 0 0 0 0 -1.2601 1.6307 -3.0223 H 0 0 0 0 0 0 0.0316 2.6825 -3.5996 H 0 0 0 0 0 0 -0.2666 1.1330 -4.3979 H 0 0 0 0 0 0 -0.6984 -0.5608 -1.8689 H 0 0 0 0 0 0 0.9141 -1.7015 -0.3373 H 0 0 0 0 0 0 3.9565 1.1543 -1.3875 H 0 0 0 0 0 0 2.3617 2.3114 -2.9130 H 0 0 0 0 0 0 4.0693 -3.4264 0.3385 H 0 0 0 0 0 0 4.4579 -2.0754 -2.1423 H 0 0 0 0 0 0 5.0591 -3.6371 -1.6424 H 0 0 0 0 0 0 2.8449 -4.6826 -2.1256 H 0 0 0 0 0 0 2.1404 -3.1553 -2.5034 H 0 0 0 0 0 0 4.9273 -5.0826 -4.8847 H 0 0 0 0 0 0 4.4568 -5.6215 -3.3163 H 0 0 0 0 0 0 2.2021 -6.3096 -4.1361 H 0 0 0 0 0 0 2.5528 -5.6601 -5.7189 H 0 0 0 0 0 0 3.3758 -8.1446 -4.5872 H 0 0 0 0 0 0 2.7472 -6.1787 -9.0273 H 0 0 0 0 0 0 4.0112 -4.4153 -10.2530 H 0 0 0 0 0 0 7.4898 -5.2368 -7.8181 H 0 0 0 0 0 0 6.2071 -7.0075 -6.6071 H 0 0 0 0 0 0 7.6531 -3.9110 -9.9777 H 0 0 0 0 0 0 6.1885 -3.4374 -10.8374 H 0 0 0 0 0 0 6.5779 -2.6917 -9.2819 H 0 0 0 0 0 0 2.5481 -1.3564 -3.5370 H 0 0 0 0 0 0 2.3529 0.3949 -5.2125 H 0 0 0 0 0 0 3.0684 -0.0098 -7.5646 H 0 0 0 0 0 0 3.9902 -2.2352 -8.2017 H 0 0 0 0 0 0 4.1946 -4.0118 -6.5542 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 8 1 0 0 0 6 7 1 0 0 0 6 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 12 1 0 0 0 11 41 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 28 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 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 M END > ZINC02024046 > -36.9706 > 9.90576e-05 > 1 > 11_R_8_12_41 > 17_R_18_16_50 $$$$ ZINC02053162 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 13.9939 -0.6087 -0.2547 C 0 0 0 0 0 0 12.4903 -0.6840 -0.0891 C 0 0 0 0 0 0 11.6428 -0.1152 -1.0586 C 0 0 0 0 0 0 10.2466 -0.1831 -0.9000 C 0 0 0 0 0 0 9.6793 -0.8144 0.2297 C 0 0 0 0 0 0 10.5343 -1.3792 1.2138 C 0 0 0 0 0 0 11.9336 -1.3107 1.0432 C 0 0 0 0 0 0 9.9874 -2.0306 2.4737 C 0 0 0 0 0 0 8.2641 -0.9085 0.3330 N 0 0 0 0 0 0 7.3572 0.0861 0.1961 C 0 0 0 0 0 0 7.6070 1.2804 0.0263 O 0 0 0 0 0 0 6.0501 -0.5534 0.3036 C 0 0 0 0 0 0 4.8993 0.1531 0.2953 C 0 0 0 0 0 0 3.6084 -0.3347 0.4622 N 0 0 0 0 0 0 2.4505 0.2713 0.1317 C 0 0 0 0 0 0 1.2426 -0.3164 0.5668 C 0 0 0 0 0 0 0.0043 0.2792 0.2537 C 0 0 0 0 0 0 -0.0270 1.4636 -0.5052 C 0 0 0 0 0 0 1.1681 2.0493 -0.9633 C 0 0 0 0 0 0 2.4053 1.4559 -0.6426 C 0 0 0 0 0 0 -1.6069 2.2264 -0.8805 S 0 0 0 0 0 0 -1.4378 3.2834 -1.8892 O 0 0 0 0 0 0 -2.6124 1.1683 -1.0635 O 0 0 0 0 0 0 -2.0887 3.0249 0.5742 N 0 0 0 0 0 0 -1.3957 3.8006 1.4255 C 0 0 0 0 0 0 -2.0766 4.5189 2.4166 C 0 0 0 0 0 0 -1.2957 5.2944 3.2795 C 0 0 0 0 0 0 0.0429 5.3407 3.1720 N 0 0 0 0 0 0 0.5871 4.6150 2.2001 C 0 0 0 0 0 0 -0.0618 3.8514 1.3354 N 0 0 0 0 0 0 1.9289 4.6127 2.0425 O 0 0 0 0 0 0 2.7163 5.3988 2.9293 C 0 0 0 0 0 0 -1.9150 6.0255 4.2699 O 0 0 0 0 0 0 -1.0948 6.8132 5.1257 C 0 0 0 0 0 0 6.2858 -1.9760 0.4263 C 0 0 0 0 0 0 5.3879 -2.9765 0.4167 C 0 0 0 0 0 0 7.6415 -2.1398 0.4879 N 0 0 0 0 0 0 8.0780 -2.9361 0.0465 H 0 0 0 0 0 0 14.3811 0.2842 0.2367 H 0 0 0 0 0 0 14.4783 -1.4810 0.1850 H 0 0 0 0 0 0 14.2693 -0.5674 -1.3089 H 0 0 0 0 0 0 12.0564 0.3767 -1.9271 H 0 0 0 0 0 0 9.6081 0.2552 -1.6537 H 0 0 0 0 0 0 12.5877 -1.7339 1.7920 H 0 0 0 0 0 0 9.6469 -3.0439 2.2623 H 0 0 0 0 0 0 10.7481 -2.0841 3.2527 H 0 0 0 0 0 0 9.1492 -1.4590 2.8738 H 0 0 0 0 0 0 4.9507 1.2301 0.2077 H 0 0 0 0 0 0 3.5290 -1.2575 0.8614 H 0 0 0 0 0 0 1.2549 -1.2223 1.1544 H 0 0 0 0 0 0 -0.9222 -0.1607 0.5914 H 0 0 0 0 0 0 1.1286 2.9617 -1.5399 H 0 0 0 0 0 0 3.3077 1.9244 -1.0046 H 0 0 0 0 0 0 -3.0844 3.0252 0.6956 H 0 0 0 0 0 0 -3.1498 4.4982 2.5258 H 0 0 0 0 0 0 2.4629 6.4573 2.8538 H 0 0 0 0 0 0 2.5922 5.0755 3.9638 H 0 0 0 0 0 0 3.7691 5.2894 2.6708 H 0 0 0 0 0 0 -0.3892 6.1931 5.6807 H 0 0 0 0 0 0 -0.5401 7.5651 4.5624 H 0 0 0 0 0 0 -1.7204 7.3345 5.8497 H 0 0 0 0 0 0 4.3291 -2.8017 0.3178 H 0 0 0 0 0 0 5.7037 -4.0068 0.4932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 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 44 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 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 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 53 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 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 M END > ZINC02053162 > -78.7456 > 7.55547e-05 > 1 $$$$ ZINC02053172 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.9505 -0.3696 -2.9304 C 0 0 0 0 0 0 5.5509 0.0306 -2.5117 C 0 0 0 0 0 0 4.6605 0.5789 -3.4547 C 0 0 0 0 0 0 3.3618 0.9514 -3.0626 C 0 0 0 0 0 0 2.9375 0.7790 -1.7270 C 0 0 0 0 0 0 3.8316 0.2203 -0.7753 C 0 0 0 0 0 0 5.1341 -0.1455 -1.1773 C 0 0 0 0 0 0 3.4179 -0.0314 0.6655 C 0 0 0 0 0 0 1.6364 1.2099 -1.3577 N 0 0 0 0 0 0 0.4558 0.8276 -1.8943 C 0 0 0 0 0 0 0.3001 0.0090 -2.8015 O 0 0 0 0 0 0 -0.5674 1.5811 -1.1748 C 0 0 0 0 0 0 -1.8790 1.4869 -1.4821 C 0 0 0 0 0 0 -2.9309 2.2013 -0.9206 N 0 0 0 0 0 0 -4.2430 1.8944 -0.9479 C 0 0 0 0 0 0 -4.7257 0.6562 -1.4369 C 0 0 0 0 0 0 -6.1081 0.3820 -1.4391 C 0 0 0 0 0 0 -7.0109 1.3439 -0.9506 C 0 0 0 0 0 0 -6.5433 2.5750 -0.4540 C 0 0 0 0 0 0 -5.1604 2.8459 -0.4515 C 0 0 0 0 0 0 -8.7686 0.9958 -0.9802 S 0 0 0 0 0 0 -8.9861 -0.4231 -0.6670 O 0 0 0 0 0 0 -9.5038 2.0612 -0.2832 O 0 0 0 0 0 0 -9.1803 1.1398 -2.6475 N 0 0 0 0 0 0 -8.8804 2.1184 -3.5192 C 0 0 0 0 0 0 -8.6975 3.4545 -3.1038 C 0 0 0 0 0 0 -8.3784 4.4566 -4.0401 C 0 0 0 0 0 0 -8.2419 4.1377 -5.4133 C 0 0 0 0 0 0 -8.4372 2.8042 -5.8215 C 0 0 0 0 0 0 -8.7577 1.8017 -4.8867 C 0 0 0 0 0 0 -7.9311 5.0510 -6.3959 O 0 0 0 0 0 0 -7.7308 6.4041 -6.0142 C 0 0 0 0 0 0 0.1166 2.3796 -0.1789 C 0 0 0 0 0 0 -0.4129 3.1436 0.7924 C 0 0 0 0 0 0 1.4522 2.1668 -0.3723 N 0 0 0 0 0 0 2.1373 2.2459 0.3638 H 0 0 0 0 0 0 7.6424 0.4572 -2.7692 H 0 0 0 0 0 0 7.2983 -1.2275 -2.3542 H 0 0 0 0 0 0 6.9794 -0.6414 -3.9860 H 0 0 0 0 0 0 4.9667 0.7175 -4.4815 H 0 0 0 0 0 0 2.6871 1.3740 -3.7933 H 0 0 0 0 0 0 5.8186 -0.5733 -0.4589 H 0 0 0 0 0 0 2.3870 -0.3830 0.7218 H 0 0 0 0 0 0 4.0460 -0.7960 1.1235 H 0 0 0 0 0 0 3.5120 0.8797 1.2554 H 0 0 0 0 0 0 -2.1767 0.8315 -2.2893 H 0 0 0 0 0 0 -2.6781 3.0303 -0.4041 H 0 0 0 0 0 0 -4.0510 -0.1020 -1.8046 H 0 0 0 0 0 0 -6.4819 -0.5613 -1.8094 H 0 0 0 0 0 0 -7.2472 3.3033 -0.0785 H 0 0 0 0 0 0 -4.8130 3.7949 -0.0704 H 0 0 0 0 0 0 -9.4869 0.2658 -3.0414 H 0 0 0 0 0 0 -8.8138 3.7317 -2.0668 H 0 0 0 0 0 0 -8.2494 5.4645 -3.6778 H 0 0 0 0 0 0 -8.3396 2.5500 -6.8668 H 0 0 0 0 0 0 -8.8993 0.7889 -5.2344 H 0 0 0 0 0 0 -6.8974 6.5026 -5.3173 H 0 0 0 0 0 0 -7.4923 6.9955 -6.8981 H 0 0 0 0 0 0 -8.6300 6.8292 -5.5663 H 0 0 0 0 0 0 0.2204 3.6765 1.4866 H 0 0 0 0 0 0 -1.4764 3.2474 0.9314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 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 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 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 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 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 52 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 M END > ZINC02053172 > 40.3009 > 6.24781e-05 > 1 $$$$ ZINC02056271 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 9.4892 -11.5441 -5.2060 C 0 0 0 0 0 0 9.6164 -10.3032 -4.3208 C 0 0 0 0 0 0 8.3164 -9.7728 -4.1064 O 0 0 0 0 0 0 8.1893 -8.6396 -3.3344 C 0 0 0 0 0 0 6.8827 -8.1393 -3.1541 C 0 0 0 0 0 0 6.6527 -6.9850 -2.3800 C 0 0 0 0 0 0 7.7398 -6.3247 -1.7792 C 0 0 0 0 0 0 9.0503 -6.8091 -1.9458 C 0 0 0 0 0 0 9.2766 -7.9633 -2.7228 C 0 0 0 0 0 0 7.4547 -4.8731 -0.7681 S 0 0 0 0 0 0 6.1507 -4.2820 -1.0970 O 0 0 0 0 0 0 8.6692 -4.0418 -0.7453 O 0 0 0 0 0 0 7.2947 -5.5252 0.8359 N 0 0 0 0 0 0 7.9513 -4.8008 1.9249 C 0 0 0 0 0 0 7.3170 -3.4502 2.2662 C 0 0 0 0 0 0 6.7162 -3.2953 3.3295 O 0 0 0 0 0 0 7.4598 -2.4591 1.3811 N 0 0 0 0 0 0 6.8767 -1.2163 1.5979 N 0 0 0 0 0 0 6.5498 -0.3544 0.5625 C 0 0 0 0 0 0 6.8203 -0.6084 -0.7325 C 0 0 0 0 0 0 5.8147 0.8542 0.9813 C 0 0 0 0 0 0 6.1822 1.5463 2.1575 C 0 0 0 0 0 0 5.4937 2.7100 2.5508 C 0 0 0 0 0 0 4.4317 3.2031 1.7714 C 0 0 0 0 0 0 4.0426 2.5081 0.5973 C 0 0 0 0 0 0 4.7444 1.3524 0.2050 C 0 0 0 0 0 0 2.9921 2.9453 -0.1776 O 0 0 0 0 0 0 2.1363 3.8810 0.4683 C 0 0 0 0 0 0 2.9852 4.9564 1.1639 C 0 0 0 0 0 0 3.7869 4.3511 2.1721 O 0 0 0 0 0 0 6.5487 -6.6077 1.1331 C 0 0 0 0 0 0 7.1423 -7.7410 1.7305 C 0 0 0 0 0 0 6.3655 -8.8766 2.0299 C 0 0 0 0 0 0 4.9864 -8.8873 1.7392 C 0 0 0 0 0 0 4.3881 -7.7533 1.1540 C 0 0 0 0 0 0 5.1658 -6.6189 0.8540 C 0 0 0 0 0 0 4.1487 -10.1064 2.0650 C 0 0 0 0 0 0 10.4655 -11.9885 -5.3994 H 0 0 0 0 0 0 8.8642 -12.3000 -4.7302 H 0 0 0 0 0 0 9.0383 -11.2931 -6.1663 H 0 0 0 0 0 0 10.2528 -9.5658 -4.8126 H 0 0 0 0 0 0 10.0781 -10.5766 -3.3707 H 0 0 0 0 0 0 6.0492 -8.6498 -3.6145 H 0 0 0 0 0 0 5.6506 -6.6067 -2.2386 H 0 0 0 0 0 0 9.8739 -6.2916 -1.4759 H 0 0 0 0 0 0 10.2927 -8.3096 -2.8333 H 0 0 0 0 0 0 9.0018 -4.6437 1.6807 H 0 0 0 0 0 0 7.9525 -5.3965 2.8384 H 0 0 0 0 0 0 7.9267 -2.5913 0.4908 H 0 0 0 0 0 0 6.4054 -1.1216 2.4922 H 0 0 0 0 0 0 7.3290 -1.5047 -1.0541 H 0 0 0 0 0 0 6.5336 0.0861 -1.5083 H 0 0 0 0 0 0 7.0087 1.1957 2.7584 H 0 0 0 0 0 0 5.7883 3.2352 3.4471 H 0 0 0 0 0 0 4.4385 0.8346 -0.6917 H 0 0 0 0 0 0 1.4831 4.3349 -0.2770 H 0 0 0 0 0 0 1.4981 3.3650 1.1872 H 0 0 0 0 0 0 3.6222 5.4731 0.4445 H 0 0 0 0 0 0 2.3441 5.7070 1.6261 H 0 0 0 0 0 0 8.1993 -7.7504 1.9523 H 0 0 0 0 0 0 6.8334 -9.7382 2.4837 H 0 0 0 0 0 0 3.3297 -7.7439 0.9368 H 0 0 0 0 0 0 4.6905 -5.7528 0.4155 H 0 0 0 0 0 0 3.3147 -10.2034 1.3693 H 0 0 0 0 0 0 4.7447 -11.0174 2.0034 H 0 0 0 0 0 0 3.7458 -10.0264 3.0750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 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 31 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 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 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 55 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 M END > ZINC02056271 > -21.508 > 7.71336e-05 > 1 $$$$ ZINC02057261 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 5.8305 -5.6725 -1.9648 C 0 0 0 0 0 0 4.9125 -4.4681 -1.9960 C 0 0 0 0 0 0 5.3892 -3.2206 -2.4484 C 0 0 0 0 0 0 4.5354 -2.0987 -2.4611 C 0 0 0 0 0 0 3.2071 -2.2233 -2.0066 C 0 0 0 0 0 0 2.7289 -3.4655 -1.5417 C 0 0 0 0 0 0 3.5794 -4.5903 -1.5558 C 0 0 0 0 0 0 1.4717 -3.5792 -1.0769 N 0 0 0 0 0 0 0.3815 -3.6224 -2.0491 C 0 0 0 0 0 0 -0.3593 -2.2977 -2.2481 C 0 0 0 0 0 0 -0.1773 -1.6288 -3.2655 O 0 0 0 0 0 0 -1.2028 -1.9138 -1.2851 N 0 0 0 0 0 0 -1.8748 -0.6998 -1.3656 N 0 0 0 0 0 0 -2.2903 -0.0018 -0.2423 C 0 0 0 0 0 0 -2.1508 -0.4615 1.0161 C 0 0 0 0 0 0 -2.8482 1.3342 -0.5257 C 0 0 0 0 0 0 -3.7205 1.5304 -1.6209 C 0 0 0 0 0 0 -4.2629 2.8027 -1.8886 C 0 0 0 0 0 0 -3.9411 3.8942 -1.0604 C 0 0 0 0 0 0 -3.0790 3.7098 0.0368 C 0 0 0 0 0 0 -2.5389 2.4362 0.3031 C 0 0 0 0 0 0 1.0466 -3.3080 0.5849 S 0 0 0 0 0 0 1.3213 -1.8872 0.8359 O 0 0 0 0 0 0 -0.3114 -3.8527 0.7457 O 0 0 0 0 0 0 2.2181 -4.3126 1.4901 C 0 0 0 0 0 0 1.8371 -5.5735 1.9788 C 0 0 0 0 0 0 2.7844 -6.3708 2.6485 C 0 0 0 0 0 0 4.1187 -5.9167 2.8155 C 0 0 0 0 0 0 4.4960 -4.6488 2.3100 C 0 0 0 0 0 0 3.5302 -3.8412 1.6632 C 0 0 0 0 0 0 5.8112 -4.2678 2.4755 O 0 0 0 0 0 0 6.2638 -3.1055 1.7954 C 0 0 0 0 0 0 5.1000 -6.6543 3.4436 O 0 0 0 0 0 0 4.7512 -7.9099 4.0064 C 0 0 0 0 0 0 5.0440 -0.7582 -2.9498 C 0 0 0 0 0 0 6.7013 -5.5235 -2.6039 H 0 0 0 0 0 0 6.1790 -5.8514 -0.9469 H 0 0 0 0 0 0 5.3076 -6.5644 -2.3112 H 0 0 0 0 0 0 6.4113 -3.1226 -2.7864 H 0 0 0 0 0 0 2.5549 -1.3604 -2.0006 H 0 0 0 0 0 0 3.2165 -5.5453 -1.2043 H 0 0 0 0 0 0 -0.3375 -4.3860 -1.7525 H 0 0 0 0 0 0 0.7631 -3.9436 -3.0196 H 0 0 0 0 0 0 -1.3112 -2.4333 -0.4216 H 0 0 0 0 0 0 -1.7317 -0.1938 -2.2340 H 0 0 0 0 0 0 -2.4766 0.1256 1.8619 H 0 0 0 0 0 0 -1.7138 -1.4234 1.2375 H 0 0 0 0 0 0 -3.9880 0.6986 -2.2562 H 0 0 0 0 0 0 -4.9291 2.9391 -2.7280 H 0 0 0 0 0 0 -4.3563 4.8705 -1.2649 H 0 0 0 0 0 0 -2.8293 4.5450 0.6747 H 0 0 0 0 0 0 -1.8712 2.3106 1.1428 H 0 0 0 0 0 0 0.8246 -5.9223 1.8355 H 0 0 0 0 0 0 2.4648 -7.3335 3.0162 H 0 0 0 0 0 0 3.7695 -2.8685 1.2608 H 0 0 0 0 0 0 6.0879 -3.1752 0.7206 H 0 0 0 0 0 0 5.7845 -2.2056 2.1826 H 0 0 0 0 0 0 7.3376 -2.9964 1.9464 H 0 0 0 0 0 0 3.9793 -7.8049 4.7699 H 0 0 0 0 0 0 4.4131 -8.6098 3.2412 H 0 0 0 0 0 0 5.6291 -8.3445 4.4843 H 0 0 0 0 0 0 5.4288 -0.1737 -2.1139 H 0 0 0 0 0 0 5.8439 -0.8848 -3.6797 H 0 0 0 0 0 0 4.2431 -0.1906 -3.4251 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 39 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 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 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 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 52 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 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 M END > ZINC02057261 > -24.2318 > 5.95992e-05 > 1 $$$$ ZINC02057389 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -6.4711 6.1723 -1.0439 C 0 0 0 0 0 0 -5.0211 5.6894 -1.2258 C 0 0 0 0 0 0 -4.4352 6.2405 -2.5415 C 0 0 0 0 0 0 -4.1358 5.9840 0.0189 C 0 0 1 0 0 0 -4.6680 5.6361 0.9071 H 0 0 0 0 0 0 -2.7863 5.2508 0.0261 C 0 0 0 0 0 0 -1.7640 5.8492 -0.3187 O 0 0 0 0 0 0 -2.7983 3.9657 0.4112 N 0 0 0 0 0 0 -1.6936 3.1831 0.4586 N 0 0 0 0 0 0 -1.8401 1.9703 0.8568 C 0 0 0 0 0 0 -0.7054 1.0372 0.9440 C 0 0 0 0 0 0 0.6044 1.4259 0.5927 C 0 0 0 0 0 0 1.6683 0.5097 0.6798 C 0 0 0 0 0 0 1.4495 -0.8189 1.1250 C 0 0 0 0 0 0 0.1335 -1.2106 1.4916 C 0 0 0 0 0 0 -0.9264 -0.2805 1.3896 C 0 0 0 0 0 0 -0.1691 -2.5723 1.9773 N 0 3 0 0 0 0 -1.2628 -3.0450 1.6803 O 0 0 0 0 0 0 0.6476 -3.1468 2.6897 O 0 5 0 0 0 0 2.4585 -1.7569 1.1931 O 0 0 0 0 0 0 3.8031 -1.3547 0.9619 C 0 0 0 0 0 0 4.7854 -2.4922 1.1782 C 0 0 0 0 0 0 4.4376 -3.6041 1.9762 C 0 0 0 0 0 0 5.3627 -4.6461 2.1828 C 0 0 0 0 0 0 6.6419 -4.5795 1.5977 C 0 0 0 0 0 0 6.9965 -3.4690 0.8075 C 0 0 0 0 0 0 6.0712 -2.4269 0.6006 C 0 0 0 0 0 0 -3.8809 7.4113 0.1650 N 0 0 0 0 0 0 -4.5443 8.2597 0.9527 C 0 0 0 0 0 0 -5.5453 7.9408 1.5912 O 0 0 0 0 0 0 -4.0237 9.6664 0.9663 C 0 0 0 0 0 0 -2.6302 9.9328 0.8387 C 0 0 0 0 0 0 -2.1397 11.2589 0.8657 C 0 0 0 0 0 0 -3.0688 12.2973 1.0311 C 0 0 0 0 0 0 -4.4177 12.0460 1.1692 C 0 0 0 0 0 0 -4.9306 10.7399 1.1468 C 0 0 0 0 0 0 -5.0851 13.2176 1.3203 O 0 0 0 0 0 0 -4.1073 14.2248 1.2757 C 0 0 0 0 0 0 -2.8461 13.6344 1.0910 O 0 0 0 0 0 0 -6.5311 7.2604 -1.0047 H 0 0 0 0 0 0 -7.1041 5.8409 -1.8674 H 0 0 0 0 0 0 -6.9059 5.7880 -0.1205 H 0 0 0 0 0 0 -5.0719 4.6047 -1.3330 H 0 0 0 0 0 0 -3.4273 5.8658 -2.7236 H 0 0 0 0 0 0 -5.0467 5.9475 -3.3954 H 0 0 0 0 0 0 -4.3863 7.3299 -2.5351 H 0 0 0 0 0 0 -3.6667 3.5350 0.6894 H 0 0 0 0 0 0 -2.8264 1.6010 1.1435 H 0 0 0 0 0 0 0.8028 2.4317 0.2471 H 0 0 0 0 0 0 2.6475 0.8565 0.3873 H 0 0 0 0 0 0 -1.9224 -0.5950 1.6672 H 0 0 0 0 0 0 3.9093 -0.9976 -0.0636 H 0 0 0 0 0 0 4.0760 -0.5420 1.6369 H 0 0 0 0 0 0 3.4589 -3.6636 2.4322 H 0 0 0 0 0 0 5.0888 -5.4958 2.7913 H 0 0 0 0 0 0 7.3509 -5.3793 1.7568 H 0 0 0 0 0 0 7.9789 -3.4166 0.3608 H 0 0 0 0 0 0 6.3514 -1.5771 -0.0045 H 0 0 0 0 0 0 -3.0446 7.7378 -0.2971 H 0 0 0 0 0 0 -1.9240 9.1217 0.7300 H 0 0 0 0 0 0 -1.0851 11.4704 0.7689 H 0 0 0 0 0 0 -5.9900 10.5612 1.2636 H 0 0 0 0 0 0 -4.1158 14.7836 2.2123 H 0 0 0 0 0 0 -4.3186 14.9034 0.4485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02057389 > 4_S_28_6_2_5 > 29.133 > 8.43764e-05 > 1 > 4_S_28_6_2_5 $$$$ ZINC02057390 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.6235 7.7935 1.7078 C 0 0 0 0 0 0 2.8559 8.4986 1.1126 C 0 0 0 0 0 0 3.9785 8.6055 2.1637 C 0 0 0 0 0 0 3.3278 7.8766 -0.2340 C 0 0 2 0 0 0 2.4786 7.8787 -0.9211 H 0 0 0 0 0 0 3.8390 6.4275 -0.1868 C 0 0 0 0 0 0 5.0533 6.2105 -0.1567 O 0 0 0 0 0 0 2.9145 5.4557 -0.1915 N 0 0 0 0 0 0 3.2073 4.1342 -0.1432 N 0 0 0 0 0 0 2.2238 3.3073 -0.1424 C 0 0 0 0 0 0 2.4309 1.8513 -0.0896 C 0 0 0 0 0 0 3.7223 1.2865 -0.0315 C 0 0 0 0 0 0 3.8890 -0.1092 0.0253 C 0 0 0 0 0 0 2.7670 -0.9765 0.0211 C 0 0 0 0 0 0 1.4648 -0.4117 -0.0498 C 0 0 0 0 0 0 1.3141 0.9933 -0.0970 C 0 0 0 0 0 0 0.2498 -1.2513 -0.0725 N 0 3 0 0 0 0 -0.7515 -0.8062 0.4818 O 0 0 0 0 0 0 0.2724 -2.3173 -0.6788 O 0 5 0 0 0 0 2.8857 -2.3478 0.1089 O 0 0 0 0 0 0 4.1762 -2.9428 0.0468 C 0 0 0 0 0 0 4.1077 -4.4597 0.0568 C 0 0 0 0 0 0 5.2434 -5.2099 0.4285 C 0 0 0 0 0 0 5.1965 -6.6180 0.4262 C 0 0 0 0 0 0 4.0144 -7.2829 0.0470 C 0 0 0 0 0 0 2.8803 -6.5391 -0.3322 C 0 0 0 0 0 0 2.9273 -5.1313 -0.3302 C 0 0 0 0 0 0 4.3715 8.6937 -0.8351 N 0 0 0 0 0 0 4.1858 9.7675 -1.6045 C 0 0 0 0 0 0 3.0755 10.2476 -1.8228 O 0 0 0 0 0 0 5.4342 10.4034 -2.1413 C 0 0 0 0 0 0 6.5770 9.6168 -2.4648 C 0 0 0 0 0 0 7.7476 10.2169 -2.9839 C 0 0 0 0 0 0 7.7406 11.6066 -3.1769 C 0 0 0 0 0 0 6.6334 12.3727 -2.8788 C 0 0 0 0 0 0 5.4593 11.8026 -2.3632 C 0 0 0 0 0 0 6.8910 13.6740 -3.1641 O 0 0 0 0 0 0 8.2055 13.7057 -3.6577 C 0 0 0 0 0 0 8.7286 12.4020 -3.6588 O 0 0 0 0 0 0 1.8552 6.7831 2.0460 H 0 0 0 0 0 0 1.2436 8.3425 2.5703 H 0 0 0 0 0 0 0.8118 7.7343 0.9821 H 0 0 0 0 0 0 2.5365 9.5189 0.8917 H 0 0 0 0 0 0 4.8214 9.1888 1.7922 H 0 0 0 0 0 0 3.6231 9.0988 3.0688 H 0 0 0 0 0 0 4.3579 7.6242 2.4511 H 0 0 0 0 0 0 1.9365 5.7001 -0.2185 H 0 0 0 0 0 0 1.1967 3.6747 -0.1811 H 0 0 0 0 0 0 4.5979 1.9220 -0.0240 H 0 0 0 0 0 0 4.8984 -0.4869 0.0806 H 0 0 0 0 0 0 0.3172 1.4077 -0.1454 H 0 0 0 0 0 0 4.6907 -2.6357 -0.8651 H 0 0 0 0 0 0 4.7725 -2.6189 0.9013 H 0 0 0 0 0 0 6.1547 -4.7070 0.7180 H 0 0 0 0 0 0 6.0675 -7.1886 0.7146 H 0 0 0 0 0 0 3.9774 -8.3628 0.0451 H 0 0 0 0 0 0 1.9728 -7.0467 -0.6257 H 0 0 0 0 0 0 2.0518 -4.5695 -0.6257 H 0 0 0 0 0 0 5.3084 8.3380 -0.7042 H 0 0 0 0 0 0 6.5631 8.5450 -2.3267 H 0 0 0 0 0 0 8.6190 9.6286 -3.2307 H 0 0 0 0 0 0 4.5989 12.4180 -2.1418 H 0 0 0 0 0 0 8.8192 14.3459 -3.0228 H 0 0 0 0 0 0 8.2043 14.1002 -4.6745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02057390 > 4_R_28_6_2_5 > 29.7424 > 8.53334e-05 > 1 > 4_R_28_6_2_5 $$$$ ZINC02062004 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -1.4025 -3.2500 -3.4306 C 0 0 0 0 0 0 -0.6939 -2.1107 -2.6863 C 0 0 1 0 0 0 0.0449 -2.5695 -2.0271 H 0 0 0 0 0 0 0.0238 -1.1643 -3.6341 C 0 0 0 0 0 0 -0.7028 -0.4011 -4.5741 C 0 0 0 0 0 0 -0.0320 0.4925 -5.4319 C 0 0 0 0 0 0 1.3671 0.6309 -5.3516 C 0 0 0 0 0 0 2.0955 -0.1259 -4.4139 C 0 0 0 0 0 0 1.4258 -1.0222 -3.5597 C 0 0 0 0 0 0 -1.6639 -1.3807 -1.8755 N 0 0 1 0 0 0 -1.4034 -1.2559 -0.1859 S 0 0 0 0 0 0 -1.0515 -2.5955 0.3071 O 0 0 0 0 0 0 -2.5478 -0.5158 0.3626 O 0 0 0 0 0 0 0.0437 -0.2025 -0.1149 C 0 0 0 0 0 0 -0.1188 1.2009 -0.1949 C 0 0 0 0 0 0 1.0114 2.0493 -0.1935 C 0 0 0 0 0 0 2.2875 1.4615 -0.1170 C 0 0 0 0 0 0 2.4409 0.0720 -0.0330 C 0 0 0 0 0 0 1.3264 -0.7859 -0.0205 C 0 0 0 0 0 0 3.9048 -0.3280 0.0233 C 0 0 0 0 0 0 4.5616 1.0394 -0.0479 C 0 0 0 0 0 0 3.6121 2.0664 -0.1190 C 0 0 0 0 0 0 4.0038 3.4167 -0.1792 C 0 0 0 0 0 0 5.3852 3.7152 -0.1771 C 0 0 0 0 0 0 6.3393 2.6709 -0.1229 C 0 0 0 0 0 0 5.9400 1.3186 -0.0511 C 0 0 0 0 0 0 8.0869 3.0578 -0.1915 S 0 0 0 0 0 0 8.2777 4.4918 0.0706 O 0 0 0 0 0 0 8.8201 2.0362 0.5681 O 0 0 0 0 0 0 8.4403 2.7865 -1.8456 N 0 0 2 0 0 0 7.8659 3.6802 -2.8456 C 0 0 1 0 0 0 7.2343 4.4145 -2.3429 H 0 0 0 0 0 0 8.9879 4.4567 -3.5480 C 0 0 0 0 0 0 7.0059 2.8934 -3.8200 C 0 0 0 0 0 0 7.5733 1.8758 -4.6180 C 0 0 0 0 0 0 6.7665 1.1386 -5.5066 C 0 0 0 0 0 0 5.3882 1.4115 -5.5989 C 0 0 0 0 0 0 4.8163 2.4198 -4.7993 C 0 0 0 0 0 0 5.6227 3.1576 -3.9118 C 0 0 0 0 0 0 -0.6938 -3.8264 -4.0259 H 0 0 0 0 0 0 -1.8766 -3.9365 -2.7280 H 0 0 0 0 0 0 -2.1763 -2.8787 -4.1025 H 0 0 0 0 0 0 -1.7766 -0.5019 -4.6434 H 0 0 0 0 0 0 -0.5912 1.0716 -6.1528 H 0 0 0 0 0 0 1.8804 1.3159 -6.0109 H 0 0 0 0 0 0 3.1687 -0.0209 -4.3472 H 0 0 0 0 0 0 1.9965 -1.5948 -2.8433 H 0 0 0 0 0 0 -1.8599 -0.4558 -2.2510 H 0 0 0 0 0 0 -1.1138 1.6167 -0.2610 H 0 0 0 0 0 0 0.8979 3.1214 -0.2579 H 0 0 0 0 0 0 1.4371 -1.8587 0.0412 H 0 0 0 0 0 0 4.1443 -0.8386 0.9566 H 0 0 0 0 0 0 4.1826 -0.9498 -0.8282 H 0 0 0 0 0 0 3.2673 4.2053 -0.2267 H 0 0 0 0 0 0 5.7218 4.7408 -0.2252 H 0 0 0 0 0 0 6.6788 0.5319 -0.0025 H 0 0 0 0 0 0 8.2957 1.8054 -2.0725 H 0 0 0 0 0 0 8.5805 5.1468 -4.2872 H 0 0 0 0 0 0 9.5603 5.0448 -2.8294 H 0 0 0 0 0 0 9.6850 3.7936 -4.0602 H 0 0 0 0 0 0 8.6307 1.6612 -4.5545 H 0 0 0 0 0 0 7.2060 0.3651 -6.1201 H 0 0 0 0 0 0 4.7705 0.8474 -6.2830 H 0 0 0 0 0 0 3.7583 2.6290 -4.8654 H 0 0 0 0 0 0 5.1705 3.9261 -3.3013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 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 49 1 0 0 0 16 17 1 0 0 0 16 50 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 51 1 0 0 0 20 21 1 0 0 0 20 52 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 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC02062004 > 2_S_10_4_1_3 > 31_S_30_34_33_32 > -17.4436 > 7.25904e-05 > 1 > 2_S_10_4_1_3 > 10_S_11_2_48 > 30_S_27_31_57 > 31_S_30_34_33_32 $$$$ ZINC02062005 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 6.6392 2.4965 -3.4561 C 0 0 0 0 0 0 7.7201 3.4185 -2.8696 C 0 0 2 0 0 0 7.2718 4.3972 -2.6890 H 0 0 0 0 0 0 8.8748 3.6040 -3.8396 C 0 0 0 0 0 0 9.7039 2.5121 -4.1796 C 0 0 0 0 0 0 10.7772 2.6869 -5.0746 C 0 0 0 0 0 0 11.0289 3.9547 -5.6330 C 0 0 0 0 0 0 10.2074 5.0473 -5.2954 C 0 0 0 0 0 0 9.1334 4.8727 -4.4008 C 0 0 0 0 0 0 8.2116 2.8846 -1.6001 N 0 0 2 0 0 0 7.6342 3.5345 -0.1212 S 0 0 0 0 0 0 7.6269 4.9979 -0.2596 O 0 0 0 0 0 0 8.3984 2.8786 0.9480 O 0 0 0 0 0 0 5.9447 2.9476 -0.0638 C 0 0 0 0 0 0 4.8720 3.8628 -0.1882 C 0 0 0 0 0 0 3.5373 3.3978 -0.1793 C 0 0 0 0 0 0 3.3119 2.0151 -0.0454 C 0 0 0 0 0 0 4.3785 1.1162 0.0802 C 0 0 0 0 0 0 5.7123 1.5621 0.0736 C 0 0 0 0 0 0 3.8927 -0.3167 0.2114 C 0 0 0 0 0 0 2.3915 -0.1013 0.1282 C 0 0 0 0 0 0 2.0706 1.2544 -0.0155 C 0 0 0 0 0 0 0.7328 1.6794 -0.1129 C 0 0 0 0 0 0 -0.2860 0.7009 -0.0752 C 0 0 0 0 0 0 0.0461 -0.6681 0.0579 C 0 0 0 0 0 0 1.3900 -1.0880 0.1691 C 0 0 0 0 0 0 -1.2623 -1.8897 0.0036 S 0 0 0 0 0 0 -0.6877 -3.2268 0.2122 O 0 0 0 0 0 0 -2.3868 -1.4039 0.8142 O 0 0 0 0 0 0 -1.7597 -1.7932 -1.6331 N 0 0 2 0 0 0 -0.8082 -2.1709 -2.6729 C 0 0 1 0 0 0 0.0961 -2.5605 -2.2014 H 0 0 0 0 0 0 -1.3967 -3.3043 -3.5241 C 0 0 0 0 0 0 -0.4365 -0.9521 -3.5010 C 0 0 0 0 0 0 -1.4197 -0.2622 -4.2436 C 0 0 0 0 0 0 -1.0757 0.8896 -4.9777 C 0 0 0 0 0 0 0.2510 1.3614 -4.9684 C 0 0 0 0 0 0 1.2343 0.6801 -4.2259 C 0 0 0 0 0 0 0.8916 -0.4740 -3.4955 C 0 0 0 0 0 0 7.0200 1.4902 -3.6316 H 0 0 0 0 0 0 5.7753 2.4138 -2.7982 H 0 0 0 0 0 0 6.2812 2.8835 -4.4107 H 0 0 0 0 0 0 9.5169 1.5363 -3.7547 H 0 0 0 0 0 0 11.4085 1.8487 -5.3323 H 0 0 0 0 0 0 11.8533 4.0898 -6.3184 H 0 0 0 0 0 0 10.4029 6.0212 -5.7208 H 0 0 0 0 0 0 8.5138 5.7203 -4.1445 H 0 0 0 0 0 0 9.2302 2.8799 -1.5832 H 0 0 0 0 0 0 5.0807 4.9177 -0.2925 H 0 0 0 0 0 0 2.7111 4.0870 -0.2746 H 0 0 0 0 0 0 6.5447 0.8794 0.1651 H 0 0 0 0 0 0 4.1816 -0.7502 1.1694 H 0 0 0 0 0 0 4.2548 -0.9391 -0.6073 H 0 0 0 0 0 0 0.4901 2.7261 -0.2229 H 0 0 0 0 0 0 -1.3238 0.9887 -0.1575 H 0 0 0 0 0 0 1.6316 -2.1366 0.2665 H 0 0 0 0 0 0 -2.1630 -0.8751 -1.8038 H 0 0 0 0 0 0 -0.6951 -3.6138 -4.2992 H 0 0 0 0 0 0 -1.6131 -4.1783 -2.9084 H 0 0 0 0 0 0 -2.3247 -3.0092 -4.0137 H 0 0 0 0 0 0 -2.4416 -0.6138 -4.2528 H 0 0 0 0 0 0 -1.8304 1.4125 -5.5476 H 0 0 0 0 0 0 0.5139 2.2459 -5.5307 H 0 0 0 0 0 0 2.2517 1.0438 -4.2148 H 0 0 0 0 0 0 1.6538 -0.9824 -2.9228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 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 49 1 0 0 0 16 17 1 0 0 0 16 50 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 51 1 0 0 0 20 21 1 0 0 0 20 52 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 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC02062005 > 2_R_10_4_1_3 > 31_S_30_34_33_32 > -14.9731 > 8.52084e-05 > 1 > 2_R_10_4_1_3 > 10_R_11_2_48 > 30_S_27_31_57 > 31_S_30_34_33_32 $$$$ ZINC02085286 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 0.7678 5.2750 1.3019 C 0 0 0 0 0 0 0.7312 3.7634 1.5331 C 0 0 0 0 0 0 1.0496 3.1166 0.3097 O 0 0 0 0 0 0 1.0760 1.7393 0.2860 C 0 0 0 0 0 0 1.3913 1.1292 -0.9430 C 0 0 0 0 0 0 1.4420 -0.2730 -1.0617 C 0 0 0 0 0 0 1.1837 -1.0987 0.0536 C 0 0 0 0 0 0 0.8594 -0.4887 1.2856 C 0 0 0 0 0 0 0.8070 0.9139 1.4050 C 0 0 0 0 0 0 1.2305 -2.5678 -0.0685 C 0 0 0 0 0 0 0.7750 -3.2047 -1.1644 C 0 0 0 0 0 0 1.8291 -3.2133 1.0021 N 0 0 0 0 0 0 2.1327 -4.5696 0.9947 N 0 0 0 0 0 0 2.9849 -5.0879 1.8823 C 0 0 0 0 0 0 3.4601 -4.4170 2.7983 O 0 0 0 0 0 0 3.3932 -6.5505 1.6917 C 0 0 0 0 0 0 4.3704 -6.7697 0.6275 N 0 0 0 0 0 0 5.6803 -6.7391 0.9497 C 0 0 0 0 0 0 6.3099 -5.4874 1.1202 C 0 0 0 0 0 0 7.6757 -5.4117 1.4388 C 0 0 0 0 0 0 8.4252 -6.5900 1.5921 C 0 0 0 0 0 0 7.8112 -7.8500 1.4393 C 0 0 0 0 0 0 6.4288 -7.9331 1.1310 C 0 0 0 0 0 0 5.7669 -9.3002 0.9907 C 0 0 0 0 0 0 8.6576 -9.1000 1.6109 C 0 0 0 0 0 0 3.7839 -6.9139 -1.0055 S 0 0 0 0 0 0 4.1146 -8.2797 -1.4357 O 0 0 0 0 0 0 2.3870 -6.4486 -0.9946 O 0 0 0 0 0 0 4.7940 -5.7367 -1.9038 C 0 0 0 0 0 0 4.4140 -4.3805 -1.9446 C 0 0 0 0 0 0 5.2245 -3.4493 -2.6241 C 0 0 0 0 0 0 6.4098 -3.8778 -3.2563 C 0 0 0 0 0 0 6.7883 -5.2354 -3.2094 C 0 0 0 0 0 0 5.9793 -6.1687 -2.5302 C 0 0 0 0 0 0 1.7560 5.5944 0.9706 H 0 0 0 0 0 0 0.0472 5.5697 0.5388 H 0 0 0 0 0 0 0.5287 5.8165 2.2171 H 0 0 0 0 0 0 -0.2629 3.4683 1.8726 H 0 0 0 0 0 0 1.4524 3.4930 2.3061 H 0 0 0 0 0 0 1.5968 1.7472 -1.8046 H 0 0 0 0 0 0 1.6931 -0.7109 -2.0162 H 0 0 0 0 0 0 0.6340 -1.0972 2.1492 H 0 0 0 0 0 0 0.5533 1.3309 2.3672 H 0 0 0 0 0 0 0.8239 -4.2774 -1.2763 H 0 0 0 0 0 0 0.3298 -2.6563 -1.9818 H 0 0 0 0 0 0 2.2701 -2.6795 1.7450 H 0 0 0 0 0 0 1.8015 -5.1119 0.2011 H 0 0 0 0 0 0 3.7939 -6.9201 2.6368 H 0 0 0 0 0 0 2.5034 -7.1499 1.4967 H 0 0 0 0 0 0 5.7485 -4.5719 1.0009 H 0 0 0 0 0 0 8.1477 -4.4482 1.5633 H 0 0 0 0 0 0 9.4763 -6.5192 1.8331 H 0 0 0 0 0 0 5.9917 -9.7235 0.0118 H 0 0 0 0 0 0 6.1192 -9.9911 1.7553 H 0 0 0 0 0 0 4.6834 -9.2538 1.0922 H 0 0 0 0 0 0 8.3807 -9.6238 2.5260 H 0 0 0 0 0 0 8.5234 -9.7768 0.7668 H 0 0 0 0 0 0 9.7187 -8.8570 1.6725 H 0 0 0 0 0 0 3.5096 -4.0594 -1.4501 H 0 0 0 0 0 0 4.9383 -2.4076 -2.6564 H 0 0 0 0 0 0 7.0322 -3.1627 -3.7757 H 0 0 0 0 0 0 7.7001 -5.5607 -3.6896 H 0 0 0 0 0 0 6.2630 -7.2102 -2.4762 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 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 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 26 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 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 M END > ZINC02085286 > -27.9207 > 6.40094e-05 > 1 $$$$ ZINC02085358 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -0.2482 -3.1917 -2.1854 C 0 0 0 0 0 0 1.2525 -3.2757 -1.9645 C 0 0 0 0 0 0 1.7688 -4.3416 -1.1986 C 0 0 0 0 0 0 3.1516 -4.4495 -0.9719 C 0 0 0 0 0 0 4.0255 -3.4877 -1.5054 C 0 0 0 0 0 0 3.5254 -2.4122 -2.2669 C 0 0 0 0 0 0 2.1302 -2.3061 -2.5129 C 0 0 0 0 0 0 1.5584 -1.1595 -3.3406 C 0 0 0 0 0 0 4.3984 -1.5111 -2.7548 N 0 0 0 0 0 0 4.9910 -1.7750 -4.0655 C 0 0 0 0 0 0 6.4052 -2.3601 -4.0326 C 0 0 0 0 0 0 6.5953 -3.5163 -4.4075 O 0 0 0 0 0 0 7.3805 -1.5507 -3.5964 N 0 0 0 0 0 0 8.6802 -1.9065 -3.4763 N 0 0 0 0 0 0 9.4587 -1.0594 -2.9037 C 0 0 0 0 0 0 10.8933 -1.3195 -2.7100 C 0 0 0 0 0 0 11.4925 -2.5279 -3.1313 C 0 0 0 0 0 0 12.8686 -2.7445 -2.9305 C 0 0 0 0 0 0 13.6578 -1.7583 -2.3086 C 0 0 0 0 0 0 13.0721 -0.5415 -1.8803 C 0 0 0 0 0 0 11.6932 -0.3377 -2.0870 C 0 0 0 0 0 0 13.7647 0.4766 -1.2654 O 0 0 0 0 0 0 15.1552 0.2872 -1.0339 C 0 0 0 0 0 0 15.7500 1.5155 -0.3423 C 0 0 0 0 0 0 15.0799 2.5106 -0.0616 O 0 0 0 0 0 0 17.0589 1.3715 -0.0905 O 0 0 0 0 0 0 17.7537 2.4278 0.5490 C 0 0 0 0 0 0 5.0756 -0.2279 -1.8036 S 0 0 0 0 0 0 5.7165 0.6855 -2.7640 O 0 0 0 0 0 0 5.8711 -0.8850 -0.7580 O 0 0 0 0 0 0 3.6422 0.5592 -1.0724 C 0 0 0 0 0 0 3.0752 0.0203 0.0990 C 0 0 0 0 0 0 1.9295 0.6206 0.6586 C 0 0 0 0 0 0 1.3598 1.7560 0.0466 C 0 0 0 0 0 0 1.9320 2.2932 -1.1250 C 0 0 0 0 0 0 3.0765 1.6930 -1.6883 C 0 0 0 0 0 0 -0.6315 -2.2232 -1.8638 H 0 0 0 0 0 0 -0.4866 -3.3291 -3.2403 H 0 0 0 0 0 0 -0.7775 -3.9603 -1.6217 H 0 0 0 0 0 0 1.1071 -5.0874 -0.7816 H 0 0 0 0 0 0 3.5452 -5.2697 -0.3896 H 0 0 0 0 0 0 5.0885 -3.5756 -1.3261 H 0 0 0 0 0 0 0.9092 -1.5438 -4.1268 H 0 0 0 0 0 0 0.9731 -0.4969 -2.7029 H 0 0 0 0 0 0 2.3225 -0.5561 -3.8278 H 0 0 0 0 0 0 4.3565 -2.4642 -4.6251 H 0 0 0 0 0 0 5.0064 -0.8562 -4.6513 H 0 0 0 0 0 0 7.1324 -0.6235 -3.2687 H 0 0 0 0 0 0 9.0614 -0.1100 -2.5388 H 0 0 0 0 0 0 10.8987 -3.2952 -3.6093 H 0 0 0 0 0 0 13.3181 -3.6716 -3.2552 H 0 0 0 0 0 0 14.7089 -1.9618 -2.1727 H 0 0 0 0 0 0 11.2517 0.5918 -1.7573 H 0 0 0 0 0 0 15.3160 -0.5858 -0.4007 H 0 0 0 0 0 0 15.6763 0.1292 -1.9786 H 0 0 0 0 0 0 17.3272 2.6347 1.5315 H 0 0 0 0 0 0 18.8012 2.1581 0.6819 H 0 0 0 0 0 0 17.7091 3.3398 -0.0479 H 0 0 0 0 0 0 3.5184 -0.8560 0.5507 H 0 0 0 0 0 0 1.4886 0.2084 1.5551 H 0 0 0 0 0 0 0.4819 2.2163 0.4780 H 0 0 0 0 0 0 1.4937 3.1643 -1.5907 H 0 0 0 0 0 0 3.5225 2.0926 -2.5875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC02085358 > -7.88582 > 0.00011209 > 1 $$$$ ZINC02091137 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 2.9782 21.2600 -1.9623 C 0 0 0 0 0 0 3.0302 20.4314 -0.6738 C 0 0 0 0 0 0 2.6098 18.9713 -0.8965 C 0 0 0 0 0 0 2.6616 18.1402 0.3941 C 0 0 0 0 0 0 2.2427 16.6819 0.1762 C 0 0 0 0 0 0 2.3241 16.0031 1.4207 O 0 0 0 0 0 0 1.9928 14.6664 1.4610 C 0 0 0 0 0 0 2.1008 14.0216 2.7084 C 0 0 0 0 0 0 1.7834 12.6564 2.8456 C 0 0 0 0 0 0 1.3376 11.9104 1.7345 C 0 0 0 0 0 0 1.2439 12.5479 0.4755 C 0 0 0 0 0 0 1.5637 13.9139 0.3398 C 0 0 0 0 0 0 1.0143 10.4524 1.8966 C 0 0 0 0 0 0 1.6449 9.7601 2.6927 O 0 0 0 0 0 0 -0.0268 10.0292 1.1591 N 0 0 0 0 0 0 -0.5859 8.7276 1.0439 C 0 0 0 0 0 0 -1.4054 8.4755 -0.0795 C 0 0 0 0 0 0 -2.0053 7.2130 -0.2587 C 0 0 0 0 0 0 -1.7974 6.2003 0.6960 C 0 0 0 0 0 0 -0.9924 6.4392 1.8245 C 0 0 0 0 0 0 -0.3906 7.7008 2.0023 C 0 0 0 0 0 0 -2.5374 4.5862 0.4634 S 0 0 0 0 0 0 -3.0153 4.4857 -0.9237 O 0 0 0 0 0 0 -3.4464 4.3410 1.5917 O 0 0 0 0 0 0 -1.1756 3.5256 0.6387 N 0 0 1 0 0 0 -1.0154 2.6888 1.8405 C 0 0 0 0 0 0 -1.2526 1.1999 1.5025 C 0 0 2 0 0 0 -1.0163 0.6264 2.3999 H 0 0 0 0 0 0 -0.3239 0.7485 0.3767 C 0 0 0 0 0 0 -0.6732 1.5998 -0.8451 C 0 0 2 0 0 0 -0.0206 1.2915 -1.6633 H 0 0 0 0 0 0 -0.4109 3.0933 -0.5434 C 0 0 0 0 0 0 -2.1166 1.3729 -1.2890 C 0 0 0 0 0 0 -2.4678 1.4406 -2.5869 C 0 0 0 0 0 0 -3.8533 1.2862 -2.9534 C 0 0 0 0 0 0 -4.7832 1.0712 -2.0056 C 0 0 0 0 0 0 -4.4267 0.9582 -0.5910 C 0 0 0 0 0 0 -5.2744 0.6934 0.2638 O 0 0 0 0 0 0 -3.1001 1.1155 -0.2852 N 0 0 0 0 0 0 -2.7186 0.8985 1.1314 C 0 0 0 0 0 0 3.6457 20.8525 -2.7222 H 0 0 0 0 0 0 1.9703 21.2825 -2.3780 H 0 0 0 0 0 0 3.2813 22.2904 -1.7742 H 0 0 0 0 0 0 2.3826 20.8904 0.0746 H 0 0 0 0 0 0 4.0417 20.4645 -0.2663 H 0 0 0 0 0 0 3.2589 18.5167 -1.6463 H 0 0 0 0 0 0 1.5988 18.9427 -1.3054 H 0 0 0 0 0 0 2.0124 18.5894 1.1466 H 0 0 0 0 0 0 3.6715 18.1635 0.8056 H 0 0 0 0 0 0 2.9039 16.2122 -0.5539 H 0 0 0 0 0 0 1.2224 16.6437 -0.2088 H 0 0 0 0 0 0 2.4358 14.5820 3.5691 H 0 0 0 0 0 0 1.8815 12.1790 3.8109 H 0 0 0 0 0 0 0.9426 11.9951 -0.4020 H 0 0 0 0 0 0 1.4787 14.3610 -0.6387 H 0 0 0 0 0 0 -0.4299 10.7413 0.5732 H 0 0 0 0 0 0 -1.5773 9.2433 -0.8198 H 0 0 0 0 0 0 -2.6255 7.0141 -1.1208 H 0 0 0 0 0 0 -0.8468 5.6524 2.5496 H 0 0 0 0 0 0 0.2085 7.8562 2.8872 H 0 0 0 0 0 0 -1.6810 3.0195 2.6382 H 0 0 0 0 0 0 -0.0028 2.8231 2.2219 H 0 0 0 0 0 0 -0.4599 -0.3123 0.1620 H 0 0 0 0 0 0 0.7208 0.8858 0.6579 H 0 0 0 0 0 0 0.6502 3.2551 -0.3516 H 0 0 0 0 0 0 -0.6626 3.7136 -1.4048 H 0 0 0 0 0 0 -1.7298 1.6519 -3.3475 H 0 0 0 0 0 0 -4.1493 1.3653 -3.9891 H 0 0 0 0 0 0 -5.8213 0.9718 -2.2832 H 0 0 0 0 0 0 -3.3760 1.4767 1.7845 H 0 0 0 0 0 0 -2.9210 -0.1494 1.3582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 50 1 0 0 0 5 51 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 52 1 0 0 0 9 10 1 0 0 0 9 53 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 54 1 0 0 0 12 55 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 56 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 58 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 59 1 0 0 0 21 60 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 26 62 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 32 65 1 0 0 0 32 66 1 0 0 0 33 39 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 40 70 1 0 0 0 40 71 1 0 0 0 M END > ZINC02091137 > 27_R_26_40_29_28 > 30_R_33_32_29_31 > 31.4155 > 0.000119277 > 1 > 25_S_22_32_26 > 27_R_26_40_29_28 > 30_R_33_32_29_31 $$$$ ZINC02091520 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 2.2890 -3.0298 3.0150 C 0 0 0 0 0 0 1.3184 -2.0538 3.3654 O 0 0 0 0 0 0 1.4822 -0.7722 2.8894 C 0 0 0 0 0 0 0.4811 0.1615 3.2209 C 0 0 0 0 0 0 0.5632 1.4959 2.7800 C 0 0 0 0 0 0 1.6590 1.9176 1.9983 C 0 0 0 0 0 0 2.6639 0.9892 1.6579 C 0 0 0 0 0 0 2.5787 -0.3460 2.0997 C 0 0 0 0 0 0 1.7565 3.3575 1.5332 C 0 0 0 0 0 0 1.6592 4.2728 2.6611 N 0 0 0 0 0 0 1.6101 5.6081 2.5511 C 0 0 0 0 0 0 1.6541 6.1484 1.4460 O 0 0 0 0 0 0 1.5072 6.3637 3.8183 C 0 0 0 0 0 0 1.3973 5.7178 5.0008 C 0 0 0 0 0 0 1.2816 6.4638 6.2365 C 0 0 0 0 0 0 1.2959 7.8079 6.2341 C 0 0 0 0 0 0 1.1611 8.5533 7.4044 N 0 0 0 0 0 0 1.0274 7.9551 8.5485 C 0 0 0 0 0 0 0.8850 8.6691 9.8064 C 0 0 0 0 0 0 0.7489 8.0183 10.9781 C 0 0 0 0 0 0 0.7393 6.5763 11.0281 C 0 0 0 0 0 0 0.8677 5.8872 9.8830 C 0 0 0 0 0 0 1.0127 6.5244 8.6267 N 0 0 0 0 0 0 1.1330 5.7431 7.5064 C 0 0 0 0 0 0 1.1182 4.5106 7.5402 O 0 0 0 0 0 0 1.4235 8.5024 5.0199 N 0 0 0 0 0 0 1.5099 7.8089 3.8367 C 0 0 0 0 0 0 1.6601 7.9311 1.8202 H 0 0 0 0 0 0 1.4589 9.9885 5.0188 C 0 0 0 0 0 0 0.0641 10.5907 4.7784 C 0 0 0 0 0 0 0.1498 12.0424 4.3537 C 0 0 0 0 0 0 0.6245 13.0150 5.2545 C 0 0 0 0 0 0 0.7326 14.3580 4.8508 C 0 0 0 0 0 0 0.3621 14.7495 3.5407 C 0 0 0 0 0 0 -0.1316 13.7788 2.6392 C 0 0 0 0 0 0 -0.2337 12.4271 3.0523 C 0 0 0 0 0 0 -0.4790 14.2147 1.3783 O 0 0 0 0 0 0 -1.2452 13.3564 0.5475 C 0 0 0 0 0 0 0.4496 16.0451 3.0771 O 0 0 0 0 0 0 0.8791 17.0612 3.9709 C 0 0 0 0 0 0 2.0087 -3.9886 3.4512 H 0 0 0 0 0 0 2.3473 -3.1646 1.9340 H 0 0 0 0 0 0 3.2751 -2.7683 3.4011 H 0 0 0 0 0 0 -0.3615 -0.1581 3.8172 H 0 0 0 0 0 0 -0.2261 2.1862 3.0389 H 0 0 0 0 0 0 3.5090 1.2913 1.0561 H 0 0 0 0 0 0 3.3682 -1.0264 1.8186 H 0 0 0 0 0 0 2.6969 3.5249 1.0046 H 0 0 0 0 0 0 0.9521 3.5511 0.8206 H 0 0 0 0 0 0 1.6430 3.8334 3.5686 H 0 0 0 0 0 0 1.3812 4.6385 5.0700 H 0 0 0 0 0 0 0.8848 9.7489 9.8355 H 0 0 0 0 0 0 0.6453 8.5813 11.8956 H 0 0 0 0 0 0 0.6305 6.0590 11.9728 H 0 0 0 0 0 0 0.8660 4.8044 9.8761 H 0 0 0 0 0 0 1.8839 10.3871 5.9402 H 0 0 0 0 0 0 2.1513 10.3256 4.2485 H 0 0 0 0 0 0 -0.4926 10.0178 4.0353 H 0 0 0 0 0 0 -0.5220 10.5406 5.6979 H 0 0 0 0 0 0 0.9110 12.7450 6.2610 H 0 0 0 0 0 0 1.1041 15.0753 5.5665 H 0 0 0 0 0 0 -0.6071 11.6780 2.3722 H 0 0 0 0 0 0 -1.5522 13.9029 -0.3443 H 0 0 0 0 0 0 -0.6619 12.4953 0.2199 H 0 0 0 0 0 0 -2.1501 13.0133 1.0509 H 0 0 0 0 0 0 1.9000 16.8867 4.3128 H 0 0 0 0 0 0 0.8651 18.0214 3.4552 H 0 0 0 0 0 0 0.2156 17.1416 4.8330 H 0 0 0 0 0 0 1.6013 8.5010 2.6742 N 0 3 0 0 0 0 1.6266 9.5075 2.5905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 69 2 0 0 0 28 69 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 39 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 69 70 1 0 0 0 M CHG 1 69 1 M END > ZINC02091520 > 77.8937 > 8.46703e-05 > 1 $$$$ ZINC02093752 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -2.8873 4.0091 -4.1603 C 0 0 0 0 0 0 -3.7615 2.8149 -3.8391 C 0 0 0 0 0 0 -4.0734 1.8706 -4.8409 C 0 0 0 0 0 0 -4.8747 0.7529 -4.5309 C 0 0 0 0 0 0 -5.3605 0.5860 -3.2199 C 0 0 0 0 0 0 -5.0689 1.5341 -2.2203 C 0 0 0 0 0 0 -4.2669 2.6482 -2.5334 C 0 0 0 0 0 0 -6.2790 -0.8941 -2.8044 S 0 0 0 0 0 0 -7.1676 -1.2432 -3.9205 O 0 0 0 0 0 0 -6.7985 -0.7655 -1.4351 O 0 0 0 0 0 0 -5.0569 -2.1031 -2.7587 N 0 0 1 0 0 0 -4.0234 -2.0385 -1.7210 C 0 0 0 0 0 0 -2.7408 -1.3983 -2.2754 C 0 0 0 0 0 0 -1.7168 -1.0631 -1.1788 C 0 0 0 0 0 0 -0.6734 -0.0506 -1.6512 C 0 0 0 0 0 0 -0.3580 0.0480 -2.8377 O 0 0 0 0 0 0 -0.1960 0.7004 -0.6333 O 0 0 0 0 0 0 0.6330 1.7689 -0.8844 C 0 0 0 0 0 0 1.9149 1.4960 -1.4183 C 0 0 0 0 0 0 2.8203 2.5310 -1.7006 C 0 0 0 0 0 0 2.4452 3.8570 -1.4364 C 0 0 0 0 0 0 1.1855 4.1470 -0.8792 C 0 0 0 0 0 0 0.2601 3.1165 -0.5774 C 0 0 0 0 0 0 -1.0215 3.5592 0.0539 C 0 0 0 0 0 0 -1.2485 4.8815 0.2819 C 0 0 0 0 0 0 -0.2429 5.9183 -0.1044 C 0 0 0 0 0 0 -0.4258 7.1259 0.0424 O 0 0 0 0 0 0 0.9122 5.4706 -0.6461 O 0 0 0 0 0 0 -2.5008 5.4344 0.9775 C 0 0 0 0 0 0 -3.7422 5.4966 0.0998 C 0 0 0 0 0 0 -3.7203 6.2194 -1.1127 C 0 0 0 0 0 0 -4.8713 6.2832 -1.9215 C 0 0 0 0 0 0 -6.0520 5.6293 -1.5206 C 0 0 0 0 0 0 -6.0832 4.9173 -0.3063 C 0 0 0 0 0 0 -4.9328 4.8540 0.5038 C 0 0 0 0 0 0 -2.0448 2.4972 0.4574 C 0 0 0 0 0 0 4.1783 2.2185 -2.2960 C 0 0 0 0 0 0 -3.5013 4.8446 -4.4973 H 0 0 0 0 0 0 -2.3281 4.3288 -3.2801 H 0 0 0 0 0 0 -2.1696 3.7680 -4.9449 H 0 0 0 0 0 0 -3.6918 1.9924 -5.8446 H 0 0 0 0 0 0 -5.1042 0.0090 -5.2801 H 0 0 0 0 0 0 -5.4455 1.3948 -1.2176 H 0 0 0 0 0 0 -4.0366 3.3723 -1.7662 H 0 0 0 0 0 0 -5.5056 -3.0161 -2.8110 H 0 0 0 0 0 0 -3.8146 -3.0466 -1.3615 H 0 0 0 0 0 0 -4.4015 -1.4746 -0.8663 H 0 0 0 0 0 0 -2.9857 -0.4832 -2.8115 H 0 0 0 0 0 0 -2.2855 -2.0576 -3.0159 H 0 0 0 0 0 0 -1.2138 -1.9662 -0.8343 H 0 0 0 0 0 0 -2.2282 -0.6333 -0.3174 H 0 0 0 0 0 0 2.1969 0.4744 -1.6306 H 0 0 0 0 0 0 3.1270 4.6668 -1.6554 H 0 0 0 0 0 0 -2.7008 4.8396 1.8681 H 0 0 0 0 0 0 -2.3322 6.4353 1.3766 H 0 0 0 0 0 0 -2.8237 6.7356 -1.4251 H 0 0 0 0 0 0 -4.8495 6.8367 -2.8490 H 0 0 0 0 0 0 -6.9345 5.6770 -2.1422 H 0 0 0 0 0 0 -6.9912 4.4204 0.0038 H 0 0 0 0 0 0 -4.9724 4.3089 1.4358 H 0 0 0 0 0 0 -2.3843 1.9497 -0.4204 H 0 0 0 0 0 0 -1.6090 1.7983 1.1713 H 0 0 0 0 0 0 -2.9435 2.8925 0.9215 H 0 0 0 0 0 0 4.0984 2.1089 -3.3780 H 0 0 0 0 0 0 4.8942 3.0134 -2.0842 H 0 0 0 0 0 0 4.5771 1.2899 -1.8862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 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 45 1 0 0 0 12 13 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 14 51 1 0 0 0 15 16 2 0 0 0 15 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 52 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 36 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 M END > ZINC02093752 > 12.8941 > 8.38379e-05 > 1 > 11_R_8_12_45 $$$$ ZINC02096376 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 13.2142 0.7805 -0.9558 C 0 0 0 0 0 0 12.5601 0.1741 0.2686 C 0 0 0 0 0 0 11.9450 1.0084 1.2270 C 0 0 0 0 0 0 11.3414 0.4448 2.3690 C 0 0 0 0 0 0 11.3605 -0.9511 2.5506 C 0 0 0 0 0 0 11.9687 -1.7902 1.5973 C 0 0 0 0 0 0 12.5721 -1.2252 0.4558 C 0 0 0 0 0 0 10.5624 -1.6600 3.9891 S 0 0 0 0 0 0 11.2224 -1.1570 5.2005 O 0 0 0 0 0 0 10.3750 -3.1011 3.7681 O 0 0 0 0 0 0 9.0041 -0.9482 3.9544 N 0 0 1 0 0 0 8.0622 -1.4125 2.9380 C 0 0 0 0 0 0 6.8177 -0.5171 2.9167 C 0 0 0 0 0 0 5.8063 -0.9599 1.8457 C 0 0 0 0 0 0 4.5523 -0.0871 1.7946 C 0 0 0 0 0 0 4.3828 0.8582 2.5661 O 0 0 0 0 0 0 3.6992 -0.4886 0.8282 O 0 0 0 0 0 0 2.5161 0.1781 0.6153 C 0 0 0 0 0 0 2.4860 1.5372 0.2336 C 0 0 0 0 0 0 1.2568 2.1826 -0.0003 C 0 0 0 0 0 0 0.0384 1.4759 0.1328 C 0 0 0 0 0 0 -1.2842 2.0879 -0.0949 C 0 0 0 0 0 0 -2.4092 1.3389 0.0376 C 0 0 0 0 0 0 -2.3289 -0.1084 0.4210 C 0 0 0 0 0 0 -3.3186 -0.8291 0.5421 O 0 0 0 0 0 0 -1.0826 -0.6192 0.6321 O 0 0 0 0 0 0 0.0708 0.1141 0.4983 C 0 0 0 0 0 0 1.3032 -0.5281 0.7327 C 0 0 0 0 0 0 -3.8261 1.8859 -0.1674 C 0 0 0 0 0 0 -4.2212 2.0597 -1.6266 C 0 0 0 0 0 0 -4.6103 3.3255 -2.1155 C 0 0 0 0 0 0 -4.9759 3.4825 -3.4666 C 0 0 0 0 0 0 -4.9609 2.3740 -4.3346 C 0 0 0 0 0 0 -4.5839 1.1072 -3.8494 C 0 0 0 0 0 0 -4.2176 0.9499 -2.4989 C 0 0 0 0 0 0 -1.2961 3.5664 -0.4768 C 0 0 0 0 0 0 14.2621 1.0020 -0.7514 H 0 0 0 0 0 0 13.1671 0.0959 -1.8033 H 0 0 0 0 0 0 12.7178 1.7072 -1.2455 H 0 0 0 0 0 0 11.9346 2.0807 1.0928 H 0 0 0 0 0 0 10.8646 1.0690 3.1108 H 0 0 0 0 0 0 11.9698 -2.8600 1.7491 H 0 0 0 0 0 0 13.0438 -1.8700 -0.2721 H 0 0 0 0 0 0 8.6152 -0.9892 4.8950 H 0 0 0 0 0 0 7.7929 -2.4491 3.1498 H 0 0 0 0 0 0 8.5524 -1.4036 1.9632 H 0 0 0 0 0 0 7.1152 0.5166 2.7309 H 0 0 0 0 0 0 6.3381 -0.5282 3.8970 H 0 0 0 0 0 0 5.4967 -1.9886 2.0296 H 0 0 0 0 0 0 6.2746 -0.9402 0.8617 H 0 0 0 0 0 0 3.4078 2.0914 0.1280 H 0 0 0 0 0 0 1.2717 3.2244 -0.2817 H 0 0 0 0 0 0 1.3153 -1.5723 1.0086 H 0 0 0 0 0 0 -4.5753 1.2520 0.3083 H 0 0 0 0 0 0 -3.9150 2.8357 0.3591 H 0 0 0 0 0 0 -4.6308 4.1833 -1.4590 H 0 0 0 0 0 0 -5.2711 4.4535 -3.8367 H 0 0 0 0 0 0 -5.2438 2.4939 -5.3704 H 0 0 0 0 0 0 -4.5795 0.2538 -4.5119 H 0 0 0 0 0 0 -3.9400 -0.0293 -2.1349 H 0 0 0 0 0 0 -0.7458 3.7186 -1.4057 H 0 0 0 0 0 0 -2.2923 3.9712 -0.6340 H 0 0 0 0 0 0 -0.8283 4.1639 0.3061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 17 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 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 27 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 29 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 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC02096376 > 9.0801 > 7.34343e-05 > 1 > 11_R_8_12_44 $$$$ ZINC02097886 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 -1.3565 3.8989 -0.3155 C 0 0 0 0 0 0 -0.7591 2.5009 -0.3792 C 0 0 0 0 0 0 0.5722 2.2982 -0.4530 C 0 0 0 0 0 0 1.1256 0.9681 -0.5140 C 0 0 0 0 0 0 0.2917 -0.0825 -0.5000 C 0 0 0 0 0 0 -1.1138 0.0663 -0.4260 N 0 0 0 0 0 0 -1.6935 1.3761 -0.3581 C 0 0 0 0 0 0 -2.9835 1.5152 -0.2843 N 0 0 0 0 0 0 -3.8188 0.4012 -0.2711 C 0 0 0 0 0 0 -3.3385 -0.8506 -0.3478 C 0 0 0 0 0 0 -1.8891 -1.0653 -0.4276 C 0 0 0 0 0 0 -1.4191 -2.2033 -0.4922 O 0 0 0 0 0 0 -4.2347 -1.9879 -0.3691 C 0 0 0 0 0 0 -5.5740 -1.8054 -0.3312 C 0 0 0 0 0 0 -6.0689 -0.4493 -0.2528 C 0 0 0 0 0 0 -8.0010 -1.0522 -0.2437 H 0 0 0 0 0 0 -5.2055 0.6179 -0.2065 N 0 0 0 0 0 0 -5.7230 2.0059 -0.0761 C 0 0 0 0 0 0 -5.9564 2.6585 -1.4487 C 0 0 0 0 0 0 -6.3704 4.1078 -1.3060 C 0 0 0 0 0 0 -7.7054 4.4986 -1.5240 C 0 0 0 0 0 0 -8.0767 5.8472 -1.3735 C 0 0 0 0 0 0 -7.1188 6.8239 -1.0037 C 0 0 0 0 0 0 -5.7761 6.4354 -0.7905 C 0 0 0 0 0 0 -5.4109 5.0753 -0.9452 C 0 0 0 0 0 0 -4.8865 7.4266 -0.4323 O 0 0 0 0 0 0 -3.5110 7.1003 -0.3079 C 0 0 0 0 0 0 -7.4165 8.1597 -0.8345 O 0 0 0 0 0 0 -8.7403 8.6015 -1.0948 C 0 0 0 0 0 0 -6.4958 -2.9614 -0.3683 C 0 0 0 0 0 0 -7.7206 -2.8481 -0.3227 O 0 0 0 0 0 0 -5.9247 -4.1710 -0.4585 N 0 0 0 0 0 0 -6.6601 -5.4267 -0.5042 C 0 0 0 0 0 0 -5.7097 -6.6076 -0.4723 C 0 0 0 0 0 0 -5.7580 -7.5891 -1.4832 C 0 0 0 0 0 0 -4.8666 -8.6800 -1.4592 C 0 0 0 0 0 0 -3.9126 -8.8047 -0.4191 C 0 0 0 0 0 0 -3.8747 -7.8213 0.5885 C 0 0 0 0 0 0 -4.7648 -6.7308 0.5676 C 0 0 0 0 0 0 -3.0036 -9.8339 -0.3170 O 0 0 0 0 0 0 -3.0425 -10.8641 -1.2941 C 0 0 0 0 0 0 -0.5773 4.6617 -0.2929 H 0 0 0 0 0 0 -1.9818 4.0877 -1.1887 H 0 0 0 0 0 0 -1.9653 4.0199 0.5813 H 0 0 0 0 0 0 1.2465 3.1434 -0.4680 H 0 0 0 0 0 0 2.1965 0.8204 -0.5702 H 0 0 0 0 0 0 0.6679 -1.0971 -0.5436 H 0 0 0 0 0 0 -3.7865 -2.9708 -0.4241 H 0 0 0 0 0 0 -6.6358 2.0279 0.5172 H 0 0 0 0 0 0 -5.0250 2.6118 0.5025 H 0 0 0 0 0 0 -5.0456 2.6210 -2.0491 H 0 0 0 0 0 0 -6.7150 2.1145 -2.0131 H 0 0 0 0 0 0 -8.4571 3.7785 -1.8128 H 0 0 0 0 0 0 -9.1079 6.1127 -1.5491 H 0 0 0 0 0 0 -4.3923 4.7580 -0.7870 H 0 0 0 0 0 0 -2.9489 8.0041 -0.0725 H 0 0 0 0 0 0 -3.3421 6.3885 0.5008 H 0 0 0 0 0 0 -3.1097 6.6966 -1.2384 H 0 0 0 0 0 0 -8.7957 9.6788 -0.9383 H 0 0 0 0 0 0 -9.0318 8.4039 -2.1272 H 0 0 0 0 0 0 -9.4572 8.1340 -0.4187 H 0 0 0 0 0 0 -4.9216 -4.2607 -0.5105 H 0 0 0 0 0 0 -7.3370 -5.4980 0.3496 H 0 0 0 0 0 0 -7.2779 -5.4580 -1.4036 H 0 0 0 0 0 0 -6.4774 -7.5151 -2.2860 H 0 0 0 0 0 0 -4.9346 -9.4103 -2.2512 H 0 0 0 0 0 0 -3.1543 -7.9136 1.3886 H 0 0 0 0 0 0 -4.7209 -5.9988 1.3606 H 0 0 0 0 0 0 -2.2783 -11.6066 -1.0645 H 0 0 0 0 0 0 -4.0066 -11.3744 -1.2978 H 0 0 0 0 0 0 -2.8344 -10.4754 -2.2918 H 0 0 0 0 0 0 -7.4035 -0.2154 -0.2193 N 0 3 0 0 0 0 -7.8401 0.6922 -0.1543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 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 48 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 17 1 0 0 0 15 72 2 0 0 0 16 72 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 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 53 1 0 0 0 22 23 1 0 0 0 22 54 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 55 1 0 0 0 26 27 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 40 41 1 0 0 0 41 69 1 0 0 0 41 70 1 0 0 0 41 71 1 0 0 0 72 73 1 0 0 0 M CHG 1 72 1 M END > ZINC02097886 > 77.5173 > 9.84581e-05 > 1 $$$$ ZINC02100553 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 17.7886 6.8016 5.0580 C 0 0 0 0 0 0 16.5245 6.6610 4.2355 C 0 0 0 0 0 0 15.3046 7.1771 4.7165 C 0 0 0 0 0 0 14.1294 7.0448 3.9520 C 0 0 0 0 0 0 14.1607 6.3948 2.7016 C 0 0 0 0 0 0 15.3844 5.8766 2.2223 C 0 0 0 0 0 0 16.5599 6.0090 2.9866 C 0 0 0 0 0 0 13.0182 6.2841 2.0004 N 0 0 0 0 0 0 12.8495 5.7397 0.6616 C 0 0 0 0 0 0 11.4113 5.5739 0.2902 C 0 0 0 0 0 0 10.7363 6.4519 -0.4528 N 0 0 0 0 0 0 9.4620 5.9394 -0.5523 N 0 0 0 0 0 0 9.4797 4.8014 0.1444 C 0 0 0 0 0 0 10.6711 4.5284 0.7105 N 0 0 0 0 0 0 11.0632 3.4003 1.5413 C 0 0 0 0 0 0 11.6708 2.2765 0.7271 C 0 0 0 0 0 0 12.9315 1.8392 0.8652 C 0 0 0 0 0 0 8.0846 3.7435 0.3173 S 0 0 0 0 0 0 7.6899 3.5197 -1.4548 C 0 0 1 0 0 0 7.7583 4.4920 -1.9433 H 0 0 0 0 0 0 8.7095 2.5746 -2.1199 C 0 0 0 0 0 0 6.2410 3.0622 -1.6922 C 0 0 0 0 0 0 5.9454 2.4351 -2.7093 O 0 0 0 0 0 0 5.3428 3.3925 -0.7515 N 0 0 0 0 0 0 4.0247 3.0846 -0.8066 N 0 0 0 0 0 0 3.2924 3.4521 0.1830 C 0 0 0 0 0 0 1.8484 3.1725 0.2318 C 0 0 0 0 0 0 1.1904 2.4862 -0.8145 C 0 0 0 0 0 0 -0.1921 2.2329 -0.7403 C 0 0 0 0 0 0 -0.9277 2.6633 0.3803 C 0 0 0 0 0 0 -0.2888 3.3512 1.4378 C 0 0 0 0 0 0 1.1013 3.5996 1.3505 C 0 0 0 0 0 0 -1.0583 3.8030 2.6146 N 0 3 0 0 0 0 -0.4564 4.3931 3.5064 O 0 0 0 0 0 0 -2.2616 3.5671 2.6462 O 0 5 0 0 0 0 17.9042 5.9432 5.7201 H 0 0 0 0 0 0 18.6674 6.8609 4.4151 H 0 0 0 0 0 0 17.7582 7.7048 5.6681 H 0 0 0 0 0 0 15.2633 7.6769 5.6733 H 0 0 0 0 0 0 13.2052 7.4476 4.3394 H 0 0 0 0 0 0 15.4442 5.3758 1.2683 H 0 0 0 0 0 0 17.4886 5.6081 2.6075 H 0 0 0 0 0 0 12.2157 6.7971 2.3390 H 0 0 0 0 0 0 13.3477 4.7738 0.5774 H 0 0 0 0 0 0 13.3229 6.4067 -0.0604 H 0 0 0 0 0 0 11.7662 3.7461 2.3004 H 0 0 0 0 0 0 10.1925 3.0254 2.0797 H 0 0 0 0 0 0 11.0257 1.8113 -0.0058 H 0 0 0 0 0 0 13.3099 1.0312 0.2554 H 0 0 0 0 0 0 13.6048 2.2784 1.5880 H 0 0 0 0 0 0 8.5057 2.4579 -3.1854 H 0 0 0 0 0 0 9.7256 2.9577 -2.0306 H 0 0 0 0 0 0 8.6801 1.5826 -1.6686 H 0 0 0 0 0 0 5.6669 3.8858 0.0680 H 0 0 0 0 0 0 3.7357 3.9892 1.0235 H 0 0 0 0 0 0 1.7433 2.1497 -1.6817 H 0 0 0 0 0 0 -0.6871 1.7078 -1.5449 H 0 0 0 0 0 0 -1.9891 2.4635 0.4271 H 0 0 0 0 0 0 1.5956 4.1251 2.1553 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 9 44 1 0 0 0 9 45 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 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 17 50 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 21 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC02100553 > 19_S_18_22_21_20 > 5.00492 > 9.77736e-05 > 1 > 19_S_18_22_21_20 $$$$ ZINC02100561 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -5.3434 19.8643 5.5649 C 0 0 0 0 0 0 -4.8997 18.6888 4.7189 C 0 0 0 0 0 0 -4.1199 17.6611 5.2863 C 0 0 0 0 0 0 -3.7040 16.5711 4.4978 C 0 0 0 0 0 0 -4.0622 16.4976 3.1366 C 0 0 0 0 0 0 -4.8410 17.5301 2.5690 C 0 0 0 0 0 0 -5.2568 18.6206 3.3573 C 0 0 0 0 0 0 -3.6537 15.4390 2.4155 N 0 0 0 0 0 0 -3.9084 15.1681 1.0086 C 0 0 0 0 0 0 -3.3951 13.8337 0.5651 C 0 0 0 0 0 0 -2.4069 13.6890 -0.3190 N 0 0 0 0 0 0 -2.2271 12.3306 -0.4477 N 0 0 0 0 0 0 -3.1216 11.7738 0.3704 C 0 0 0 0 0 0 -3.8793 12.6654 1.0384 N 0 0 0 0 0 0 -4.9386 12.4207 2.0069 C 0 0 0 0 0 0 -4.3965 12.1210 3.3908 C 0 0 0 0 0 0 -4.6223 12.8795 4.4741 C 0 0 0 0 0 0 -3.2972 10.0355 0.5855 S 0 0 0 0 0 0 -3.4353 9.5481 -1.1724 C 0 0 2 0 0 0 -2.6909 10.1054 -1.7414 H 0 0 0 0 0 0 -4.8289 9.9070 -1.7231 C 0 0 0 0 0 0 -3.0836 8.0703 -1.4109 C 0 0 0 0 0 0 -3.5738 7.4582 -2.3598 O 0 0 0 0 0 0 -2.2205 7.5108 -0.5490 N 0 0 0 0 0 0 -1.7889 6.2285 -0.6184 N 0 0 0 0 0 0 -0.9760 5.8304 0.2933 C 0 0 0 0 0 0 -0.4421 4.4593 0.3187 C 0 0 0 0 0 0 -0.7942 3.5083 -0.6662 C 0 0 0 0 0 0 -0.2677 2.2040 -0.6162 C 0 0 0 0 0 0 0.6145 1.8398 0.4189 C 0 0 0 0 0 0 0.9792 2.7758 1.4141 C 0 0 0 0 0 0 0.4432 4.0837 1.3519 C 0 0 0 0 0 0 1.9037 2.3960 2.5014 N 0 3 0 0 0 0 2.3459 1.2519 2.5135 O 0 0 0 0 0 0 2.1852 3.2438 3.3426 O 0 5 0 0 0 0 -4.6016 20.6620 5.5185 H 0 0 0 0 0 0 -6.2964 20.2603 5.2127 H 0 0 0 0 0 0 -5.4671 19.5701 6.6075 H 0 0 0 0 0 0 -3.8352 17.7042 6.3275 H 0 0 0 0 0 0 -3.1071 15.7937 4.9516 H 0 0 0 0 0 0 -5.1274 17.5051 1.5287 H 0 0 0 0 0 0 -5.8494 19.4048 2.9093 H 0 0 0 0 0 0 -3.0615 14.7593 2.8727 H 0 0 0 0 0 0 -3.4341 15.9428 0.4039 H 0 0 0 0 0 0 -4.9786 15.2165 0.8052 H 0 0 0 0 0 0 -5.6063 13.2821 2.0405 H 0 0 0 0 0 0 -5.5404 11.5772 1.6666 H 0 0 0 0 0 0 -3.7919 11.2295 3.4866 H 0 0 0 0 0 0 -4.2113 12.6128 5.4372 H 0 0 0 0 0 0 -5.2205 13.7786 4.4167 H 0 0 0 0 0 0 -5.0334 10.9728 -1.6268 H 0 0 0 0 0 0 -4.9119 9.6600 -2.7826 H 0 0 0 0 0 0 -5.6131 9.3629 -1.1959 H 0 0 0 0 0 0 -1.8806 8.0700 0.2200 H 0 0 0 0 0 0 -0.6594 6.5148 1.0825 H 0 0 0 0 0 0 -1.4711 3.7743 -1.4674 H 0 0 0 0 0 0 -0.5420 1.4833 -1.3735 H 0 0 0 0 0 0 1.0129 0.8353 0.4478 H 0 0 0 0 0 0 0.7182 4.8039 2.1093 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 9 44 1 0 0 0 9 45 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 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 17 50 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 21 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC02100561 > 19_R_18_22_21_20 > 5.24101 > 7.92849e-05 > 1 > 19_R_18_22_21_20 $$$$ ZINC02118828 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -2.7682 -2.0428 -0.5882 C 0 0 0 0 0 0 -1.2765 -1.7182 -0.4938 C 0 0 0 0 0 0 -1.1314 -0.3075 -0.4421 O 0 0 0 0 0 0 0.1380 0.2266 -0.3582 C 0 0 0 0 0 0 1.3179 -0.5553 -0.3098 C 0 0 0 0 0 0 2.5807 0.0599 -0.2281 C 0 0 0 0 0 0 2.7006 1.4644 -0.1822 C 0 0 0 0 0 0 1.5204 2.2373 -0.2348 C 0 0 0 0 0 0 0.2418 1.6357 -0.3291 C 0 0 0 0 0 0 -0.9332 2.3561 -0.3941 O 0 0 0 0 0 0 -0.8519 3.7661 -0.5470 C 0 0 0 0 0 0 4.0206 2.1217 -0.0972 C 0 0 0 0 0 0 5.0687 1.6674 0.7328 C 0 0 0 0 0 0 6.3191 2.3427 0.7348 C 0 0 0 0 0 0 6.4434 3.4659 -0.1040 C 0 0 0 0 0 0 5.3479 3.8745 -0.8863 C 0 0 0 0 0 0 4.1686 3.2091 -0.8783 N 0 0 0 0 0 0 5.4450 5.0986 -1.7616 C 0 0 0 0 0 0 6.4884 5.7367 -1.9001 O 0 0 0 0 0 0 4.2932 5.4374 -2.3420 N 0 0 0 0 0 0 4.0288 6.6049 -3.1639 C 0 0 0 0 0 0 2.6083 7.1138 -2.8661 C 0 0 1 0 0 0 2.5727 7.4476 -1.8273 H 0 0 0 0 0 0 2.2162 8.2782 -3.7605 C 0 0 0 0 0 0 2.0171 8.0841 -5.1461 C 0 0 0 0 0 0 1.6569 9.1682 -5.9703 C 0 0 0 0 0 0 1.4926 10.4515 -5.4151 C 0 0 0 0 0 0 1.6885 10.6507 -4.0353 C 0 0 0 0 0 0 2.0491 9.5674 -3.2104 C 0 0 0 0 0 0 1.6986 6.0352 -2.9778 O 0 0 0 0 0 0 7.1735 1.6459 1.6607 C 0 0 0 0 0 0 8.5069 1.7988 2.1045 C 0 0 0 0 0 0 9.0597 0.9203 3.0572 C 0 0 0 0 0 0 8.2826 -0.1283 3.5847 C 0 0 0 0 0 0 6.9519 -0.2993 3.1595 C 0 0 0 0 0 0 6.4023 0.5787 2.2053 C 0 0 0 0 0 0 5.1311 0.6131 1.6421 N 0 0 0 0 0 0 4.3671 -0.0074 1.8672 H 0 0 0 0 0 0 -3.3062 -1.6531 0.2762 H 0 0 0 0 0 0 -3.2066 -1.5987 -1.4822 H 0 0 0 0 0 0 -2.9335 -3.1192 -0.6310 H 0 0 0 0 0 0 -0.7576 -2.1232 -1.3640 H 0 0 0 0 0 0 -0.8575 -2.1779 0.4025 H 0 0 0 0 0 0 1.2815 -1.6329 -0.3443 H 0 0 0 0 0 0 3.4691 -0.5543 -0.2203 H 0 0 0 0 0 0 1.6274 3.3106 -0.2046 H 0 0 0 0 0 0 -1.8555 4.1720 -0.6720 H 0 0 0 0 0 0 -0.4146 4.2373 0.3340 H 0 0 0 0 0 0 -0.2731 4.0425 -1.4299 H 0 0 0 0 0 0 7.3698 4.0217 -0.1380 H 0 0 0 0 0 0 3.5147 4.8299 -2.1092 H 0 0 0 0 0 0 4.7569 7.3952 -2.9695 H 0 0 0 0 0 0 4.1388 6.3229 -4.2113 H 0 0 0 0 0 0 2.1432 7.1065 -5.5872 H 0 0 0 0 0 0 1.5064 9.0163 -7.0295 H 0 0 0 0 0 0 1.2155 11.2829 -6.0472 H 0 0 0 0 0 0 1.5608 11.6354 -3.6088 H 0 0 0 0 0 0 2.1943 9.7324 -2.1524 H 0 0 0 0 0 0 1.5964 5.8326 -3.8947 H 0 0 0 0 0 0 9.1054 2.6034 1.7035 H 0 0 0 0 0 0 10.0810 1.0533 3.3836 H 0 0 0 0 0 0 8.7073 -0.8004 4.3163 H 0 0 0 0 0 0 6.3575 -1.1035 3.5674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 50 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 51 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 24 1 0 0 0 22 30 1 0 0 0 24 29 2 0 0 0 24 25 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 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 M END > ZINC02118828 > 22_R_30_21_24_23 > -22.6462 > 8.87295e-05 > 1 > 22_R_30_21_24_23 $$$$ ZINC02123114 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 10.6439 -3.3915 -3.3743 C 0 0 0 0 0 0 10.5247 -2.7197 -2.0219 C 0 0 0 0 0 0 10.6191 -1.3148 -1.9216 C 0 0 0 0 0 0 10.5118 -0.6881 -0.6639 C 0 0 0 0 0 0 10.3115 -1.4705 0.4895 C 0 0 0 0 0 0 10.2203 -2.8728 0.3976 C 0 0 0 0 0 0 10.3277 -3.4980 -0.8607 C 0 0 0 0 0 0 10.1414 -0.6663 2.0815 S 0 0 0 0 0 0 11.1521 0.3981 2.1613 O 0 0 0 0 0 0 10.0407 -1.6762 3.1453 O 0 0 0 0 0 0 8.6272 0.1436 1.9389 N 0 0 0 0 0 0 7.4040 -0.4519 1.5819 C 0 0 0 0 0 0 6.3777 0.3433 1.2262 C 0 0 0 0 0 0 5.1803 -0.2190 0.8181 N 0 0 0 0 0 0 4.7477 -0.3513 -0.4526 C 0 0 0 0 0 0 3.5909 -1.1228 -0.6896 C 0 0 0 0 0 0 3.1123 -1.3079 -2.0014 C 0 0 0 0 0 0 3.7882 -0.7210 -3.0879 C 0 0 0 0 0 0 4.9417 0.0528 -2.8596 C 0 0 0 0 0 0 5.4210 0.2359 -1.5482 C 0 0 0 0 0 0 6.5417 1.7372 1.3159 N 0 0 0 0 0 0 5.2792 2.9085 1.2570 S 0 0 0 0 0 0 5.8906 4.1701 1.6991 O 0 0 0 0 0 0 4.6145 2.8239 -0.0518 O 0 0 0 0 0 0 4.1647 2.3541 2.5456 C 0 0 0 0 0 0 2.9064 1.8214 2.2046 C 0 0 0 0 0 0 2.0449 1.3618 3.2207 C 0 0 0 0 0 0 2.4443 1.4354 4.5727 C 0 0 0 0 0 0 3.7054 1.9743 4.9071 C 0 0 0 0 0 0 4.5682 2.4342 3.8922 C 0 0 0 0 0 0 1.5171 0.9449 5.6655 C 0 0 0 0 0 0 7.2503 -1.8275 1.5556 N 0 0 0 0 0 0 7.0286 -2.6306 2.6163 C 0 0 0 0 0 0 7.0898 -2.1618 3.9486 C 0 0 0 0 0 0 6.8310 -3.0344 5.0231 C 0 0 0 0 0 0 6.5057 -4.3815 4.7758 C 0 0 0 0 0 0 6.4440 -4.8552 3.4516 C 0 0 0 0 0 0 6.7049 -3.9824 2.3771 C 0 0 0 0 0 0 11.6900 -3.6011 -3.5991 H 0 0 0 0 0 0 10.0933 -4.3326 -3.3940 H 0 0 0 0 0 0 10.2444 -2.7530 -4.1628 H 0 0 0 0 0 0 10.7757 -0.7133 -2.8057 H 0 0 0 0 0 0 10.5841 0.3857 -0.5742 H 0 0 0 0 0 0 10.0591 -3.4554 1.2935 H 0 0 0 0 0 0 10.2584 -4.5743 -0.9281 H 0 0 0 0 0 0 8.7459 1.0650 1.5261 H 0 0 0 0 0 0 4.8676 -0.9634 1.4261 H 0 0 0 0 0 0 3.0562 -1.5746 0.1330 H 0 0 0 0 0 0 2.2228 -1.8959 -2.1738 H 0 0 0 0 0 0 3.4183 -0.8560 -4.0943 H 0 0 0 0 0 0 5.4568 0.5163 -3.6881 H 0 0 0 0 0 0 6.2982 0.8464 -1.3919 H 0 0 0 0 0 0 7.2508 2.0021 1.9945 H 0 0 0 0 0 0 2.6179 1.7616 1.1649 H 0 0 0 0 0 0 1.0795 0.9544 2.9562 H 0 0 0 0 0 0 4.0152 2.0391 5.9406 H 0 0 0 0 0 0 5.5347 2.8502 4.1356 H 0 0 0 0 0 0 0.8972 1.7649 6.0288 H 0 0 0 0 0 0 0.8609 0.1556 5.2973 H 0 0 0 0 0 0 2.0840 0.5442 6.5064 H 0 0 0 0 0 0 6.8144 -2.1586 0.7059 H 0 0 0 0 0 0 7.3537 -1.1358 4.1594 H 0 0 0 0 0 0 6.8928 -2.6686 6.0375 H 0 0 0 0 0 0 6.3128 -5.0514 5.6016 H 0 0 0 0 0 0 6.2019 -5.8903 3.2600 H 0 0 0 0 0 0 6.6598 -4.3642 1.3678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 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 46 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 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 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC02123114 > -20.3353 > 7.18935e-05 > 1 $$$$ ZINC02123619 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -0.5813 1.0137 -0.0413 C 0 0 0 0 0 0 -1.0774 1.6803 1.1095 O 0 0 0 0 0 0 -1.0461 3.0595 1.1350 C 0 0 0 0 0 0 -0.3929 3.8477 0.1580 C 0 0 0 0 0 0 -0.3814 5.2557 0.2436 C 0 0 0 0 0 0 -1.0554 5.8740 1.3182 C 0 0 0 0 0 0 -1.7280 5.1127 2.3023 C 0 0 0 0 0 0 -1.7004 3.7022 2.2087 C 0 0 0 0 0 0 -2.3446 2.9357 3.1455 O 0 0 0 0 0 0 -1.6204 2.7986 4.3563 C 0 0 0 0 0 0 -2.4162 5.6737 3.3588 O 0 0 0 0 0 0 -2.6416 7.0765 3.3444 C 0 0 0 0 0 0 0.3047 6.0739 -0.7745 C 0 0 0 0 0 0 1.5780 5.7626 -1.2991 C 0 0 0 0 0 0 2.1562 6.5887 -2.3004 C 0 0 0 0 0 0 1.4133 7.7100 -2.7150 C 0 0 0 0 0 0 0.1608 7.9704 -2.1295 C 0 0 0 0 0 0 -0.3739 7.1627 -1.1832 N 0 0 0 0 0 0 -0.6343 9.1880 -2.5288 C 0 0 0 0 0 0 -0.2744 9.9543 -3.4221 O 0 0 0 0 0 0 -1.7401 9.3685 -1.8057 N 0 0 0 0 0 0 -2.6666 10.4845 -1.8712 C 0 0 0 0 0 0 -3.1467 10.8180 -0.4485 C 0 0 1 0 0 0 -2.2882 11.1590 0.1334 H 0 0 0 0 0 0 -4.2006 11.9127 -0.4396 C 0 0 0 0 0 0 -5.4859 11.6764 -0.9775 C 0 0 0 0 0 0 -6.4575 12.6962 -0.9691 C 0 0 0 0 0 0 -6.1512 13.9570 -0.4226 C 0 0 0 0 0 0 -4.8728 14.1980 0.1157 C 0 0 0 0 0 0 -3.9005 13.1789 0.1073 C 0 0 0 0 0 0 -3.6130 9.6337 0.1712 O 0 0 0 0 0 0 3.4323 6.0133 -2.6367 C 0 0 0 0 0 0 4.4706 6.3355 -3.5402 C 0 0 0 0 0 0 5.6322 5.5425 -3.6231 C 0 0 0 0 0 0 5.7746 4.4110 -2.7979 C 0 0 0 0 0 0 4.7550 4.0713 -1.8892 C 0 0 0 0 0 0 3.5937 4.8641 -1.8099 C 0 0 0 0 0 0 2.4700 4.7341 -1.0007 N 0 0 0 0 0 0 2.3297 4.0262 -0.2945 H 0 0 0 0 0 0 -0.7518 -0.0577 0.0638 H 0 0 0 0 0 0 0.4923 1.1659 -0.1581 H 0 0 0 0 0 0 -1.0952 1.3415 -0.9461 H 0 0 0 0 0 0 0.1004 3.3902 -0.6849 H 0 0 0 0 0 0 -1.0446 6.9525 1.3603 H 0 0 0 0 0 0 -0.6341 2.3685 4.1767 H 0 0 0 0 0 0 -1.4966 3.7554 4.8646 H 0 0 0 0 0 0 -2.1593 2.1313 5.0284 H 0 0 0 0 0 0 -3.1413 7.3949 2.4279 H 0 0 0 0 0 0 -3.2869 7.3452 4.1805 H 0 0 0 0 0 0 -1.7090 7.6305 3.4582 H 0 0 0 0 0 0 1.8070 8.3768 -3.4691 H 0 0 0 0 0 0 -1.8858 8.6684 -1.0860 H 0 0 0 0 0 0 -2.1959 11.3610 -2.3216 H 0 0 0 0 0 0 -3.4998 10.2051 -2.5165 H 0 0 0 0 0 0 -5.7346 10.7159 -1.4038 H 0 0 0 0 0 0 -7.4390 12.5124 -1.3822 H 0 0 0 0 0 0 -6.8968 14.7392 -0.4155 H 0 0 0 0 0 0 -4.6382 15.1653 0.5365 H 0 0 0 0 0 0 -2.9236 13.3754 0.5255 H 0 0 0 0 0 0 -4.4460 9.4110 -0.2146 H 0 0 0 0 0 0 4.3659 7.2040 -4.1735 H 0 0 0 0 0 0 6.4148 5.8049 -4.3203 H 0 0 0 0 0 0 6.6666 3.8047 -2.8614 H 0 0 0 0 0 0 4.8682 3.2038 -1.2559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 44 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 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 38 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 51 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 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 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 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 M END > ZINC02123619 > 23_R_31_22_25_24 > -16.3394 > 7.42135e-05 > 1 > 23_R_31_22_25_24 $$$$ ZINC02123621 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -5.4702 1.8892 -1.9652 C 0 0 0 0 0 0 -5.7321 3.1298 -1.3249 O 0 0 0 0 0 0 -4.7079 3.7326 -0.6235 C 0 0 0 0 0 0 -3.3730 3.2646 -0.6308 C 0 0 0 0 0 0 -2.3629 3.9160 0.1084 C 0 0 0 0 0 0 -2.7070 5.0505 0.8730 C 0 0 0 0 0 0 -4.0320 5.5471 0.8920 C 0 0 0 0 0 0 -5.0225 4.8812 0.1373 C 0 0 0 0 0 0 -6.3040 5.3677 0.1430 O 0 0 0 0 0 0 -7.1495 4.7003 1.0639 C 0 0 0 0 0 0 -4.4265 6.6517 1.6189 O 0 0 0 0 0 0 -3.4674 7.3029 2.4378 C 0 0 0 0 0 0 -0.9784 3.4082 0.0873 C 0 0 0 0 0 0 0.1541 4.2423 -0.0336 C 0 0 0 0 0 0 1.4583 3.6794 -0.0099 C 0 0 0 0 0 0 1.5506 2.2814 0.1223 C 0 0 0 0 0 0 0.3766 1.5112 0.2119 C 0 0 0 0 0 0 -0.8566 2.0713 0.1959 N 0 0 0 0 0 0 0.4537 0.0089 0.3161 C 0 0 0 0 0 0 1.5182 -0.5966 0.4390 O 0 0 0 0 0 0 -0.7284 -0.6007 0.2305 N 0 0 0 0 0 0 -0.9655 -2.0322 0.2309 C 0 0 0 0 0 0 -2.4810 -2.2938 0.2503 C 0 0 2 0 0 0 -2.8889 -1.8975 1.1822 H 0 0 0 0 0 0 -2.8100 -3.7754 0.1716 C 0 0 0 0 0 0 -2.5166 -4.5151 -0.9963 C 0 0 0 0 0 0 -2.8214 -5.8888 -1.0621 C 0 0 0 0 0 0 -3.4226 -6.5307 0.0373 C 0 0 0 0 0 0 -3.7193 -5.7986 1.2026 C 0 0 0 0 0 0 -3.4142 -4.4251 1.2695 C 0 0 0 0 0 0 -3.0848 -1.5658 -0.8018 O 0 0 0 0 0 0 2.3903 4.7692 -0.1384 C 0 0 0 0 0 0 3.7986 4.8853 -0.1741 C 0 0 0 0 0 0 4.4196 6.1414 -0.3212 C 0 0 0 0 0 0 3.6374 7.3060 -0.4377 C 0 0 0 0 0 0 2.2333 7.2153 -0.4067 C 0 0 0 0 0 0 1.6149 5.9589 -0.2569 C 0 0 0 0 0 0 0.2668 5.6212 -0.2029 N 0 0 0 0 0 0 -0.5073 6.2629 -0.2972 H 0 0 0 0 0 0 -4.7458 2.0034 -2.7724 H 0 0 0 0 0 0 -5.1094 1.1403 -1.2582 H 0 0 0 0 0 0 -6.3930 1.5097 -2.4035 H 0 0 0 0 0 0 -3.0899 2.3947 -1.2034 H 0 0 0 0 0 0 -1.9296 5.5188 1.4558 H 0 0 0 0 0 0 -7.2572 3.6435 0.8167 H 0 0 0 0 0 0 -6.7652 4.7836 2.0816 H 0 0 0 0 0 0 -8.1410 5.1519 1.0418 H 0 0 0 0 0 0 -3.0660 6.6288 3.1958 H 0 0 0 0 0 0 -2.6483 7.7118 1.8449 H 0 0 0 0 0 0 -3.9445 8.1342 2.9567 H 0 0 0 0 0 0 2.5173 1.7982 0.1414 H 0 0 0 0 0 0 -1.5186 0.0224 0.1050 H 0 0 0 0 0 0 -0.4978 -2.4680 -0.6531 H 0 0 0 0 0 0 -0.4898 -2.4888 1.1009 H 0 0 0 0 0 0 -2.0525 -4.0376 -1.8465 H 0 0 0 0 0 0 -2.5942 -6.4516 -1.9561 H 0 0 0 0 0 0 -3.6573 -7.5843 -0.0135 H 0 0 0 0 0 0 -4.1828 -6.2908 2.0456 H 0 0 0 0 0 0 -3.6498 -3.8734 2.1683 H 0 0 0 0 0 0 -2.8438 -1.9800 -1.6157 H 0 0 0 0 0 0 4.4021 3.9939 -0.0872 H 0 0 0 0 0 0 5.4976 6.2098 -0.3460 H 0 0 0 0 0 0 4.1148 8.2684 -0.5523 H 0 0 0 0 0 0 1.6358 8.1103 -0.4987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 44 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 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 38 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 51 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 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 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 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 M END > ZINC02123621 > 23_S_31_22_25_24 > -16.3479 > 0.000109108 > 1 > 23_S_31_22_25_24 $$$$ ZINC02127240 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.3361 1.2126 -9.9526 C 0 0 0 0 0 0 -0.6094 2.5578 -9.8558 C 0 0 0 0 0 0 -1.4492 3.6238 -9.1402 C 0 0 0 0 0 0 -0.7154 4.8854 -9.0728 N 0 0 1 0 0 0 -1.4785 6.2581 -8.3769 S 0 0 0 0 0 0 -2.8346 6.3182 -8.9417 O 0 0 0 0 0 0 -0.5517 7.3865 -8.5367 O 0 0 0 0 0 0 -1.5827 5.8257 -6.6249 C 0 0 0 0 0 0 -2.8783 5.6921 -6.0876 C 0 0 0 0 0 0 -3.0551 5.3171 -4.7466 C 0 0 0 0 0 0 -1.9346 5.0641 -3.9378 C 0 0 0 0 0 0 -0.6192 5.1861 -4.4533 C 0 0 0 0 0 0 -0.4386 5.5811 -5.8129 C 0 0 0 0 0 0 0.8777 5.7200 -6.3144 C 0 0 0 0 0 0 1.9901 5.4556 -5.5003 C 0 0 0 0 0 0 1.8093 5.0526 -4.1690 C 0 0 0 0 0 0 0.5098 4.9265 -3.6261 C 0 0 0 0 0 0 0.3041 4.4902 -2.2851 N 0 0 0 0 0 0 1.1069 4.6073 -1.2124 C 0 0 0 0 0 0 2.2260 5.1250 -1.2335 O 0 0 0 0 0 0 0.5559 4.0493 0.1136 C 0 0 1 0 0 0 -0.3990 4.5394 0.3155 H 0 0 0 0 0 0 0.3840 2.5734 -0.0762 C 0 0 0 0 0 0 -0.9124 2.0072 -0.1187 C 0 0 0 0 0 0 -1.1063 0.6244 -0.3011 C 0 0 0 0 0 0 0.0020 -0.2285 -0.4417 C 0 0 0 0 0 0 1.3007 0.3068 -0.3930 C 0 0 0 0 0 0 1.4855 1.6903 -0.2086 C 0 0 0 0 0 0 1.5022 4.2969 1.1900 N 0 0 0 0 0 0 1.2002 4.8466 2.3664 C 0 0 0 0 0 0 0.0454 5.0362 2.7440 O 0 0 0 0 0 0 2.3751 5.1723 3.2415 C 0 0 0 0 0 0 3.5941 5.6291 2.6857 C 0 0 0 0 0 0 4.6832 5.9440 3.5225 C 0 0 0 0 0 0 4.5604 5.8142 4.9191 C 0 0 0 0 0 0 3.3456 5.3767 5.4804 C 0 0 0 0 0 0 2.2561 5.0625 4.6442 C 0 0 0 0 0 0 -2.2710 1.3090 -10.5057 H 0 0 0 0 0 0 -0.7212 0.4750 -10.4690 H 0 0 0 0 0 0 -1.5700 0.8163 -8.9641 H 0 0 0 0 0 0 -0.3601 2.9025 -10.8608 H 0 0 0 0 0 0 0.3374 2.4151 -9.3333 H 0 0 0 0 0 0 -1.7041 3.2989 -8.1305 H 0 0 0 0 0 0 -2.3886 3.7884 -9.6717 H 0 0 0 0 0 0 0.2482 4.8013 -8.7586 H 0 0 0 0 0 0 -3.7418 5.8791 -6.7097 H 0 0 0 0 0 0 -4.0523 5.2239 -4.3400 H 0 0 0 0 0 0 -2.1172 4.7861 -2.9115 H 0 0 0 0 0 0 1.0722 6.0436 -7.3247 H 0 0 0 0 0 0 2.9895 5.5647 -5.8971 H 0 0 0 0 0 0 2.6897 4.8405 -3.5807 H 0 0 0 0 0 0 -0.5858 4.0576 -2.0988 H 0 0 0 0 0 0 -1.7804 2.6392 0.0046 H 0 0 0 0 0 0 -2.1065 0.2159 -0.3244 H 0 0 0 0 0 0 -0.1428 -1.2907 -0.5779 H 0 0 0 0 0 0 2.1574 -0.3443 -0.4936 H 0 0 0 0 0 0 2.4936 2.0788 -0.1751 H 0 0 0 0 0 0 2.4755 4.2326 0.9377 H 0 0 0 0 0 0 3.7008 5.7553 1.6173 H 0 0 0 0 0 0 5.6115 6.2926 3.0930 H 0 0 0 0 0 0 5.3948 6.0585 5.5606 H 0 0 0 0 0 0 3.2464 5.2858 6.5524 H 0 0 0 0 0 0 1.3223 4.7338 5.0795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 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 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 52 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 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 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC02127240 > 21_R_29_19_23_22 > -11.3972 > 0.000101227 > 1 > 4_S_5_3_45 > 21_R_29_19_23_22 $$$$ ZINC02127241 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.1118 -0.3996 -5.4546 C 0 0 0 0 0 0 3.6089 -0.2473 -4.0135 C 0 0 0 0 0 0 3.8362 1.2199 -3.6274 C 0 0 0 0 0 0 4.3083 1.3133 -2.2477 N 0 0 1 0 0 0 4.7010 2.8567 -1.6041 S 0 0 0 0 0 0 5.5097 3.5452 -2.6208 O 0 0 0 0 0 0 5.2328 2.6324 -0.2532 O 0 0 0 0 0 0 3.0915 3.6687 -1.4749 C 0 0 0 0 0 0 2.8972 4.8096 -2.2787 C 0 0 0 0 0 0 1.6623 5.4771 -2.2771 C 0 0 0 0 0 0 0.6125 5.0032 -1.4725 C 0 0 0 0 0 0 0.7822 3.8607 -0.6506 C 0 0 0 0 0 0 2.0384 3.1835 -0.6481 C 0 0 0 0 0 0 2.1996 2.0468 0.1804 C 0 0 0 0 0 0 1.1448 1.5845 0.9834 C 0 0 0 0 0 0 -0.0904 2.2491 0.9743 C 0 0 0 0 0 0 -0.2883 3.3843 0.1561 C 0 0 0 0 0 0 -1.5225 4.0934 0.1764 N 0 0 0 0 0 0 -2.7654 3.6108 0.3475 C 0 0 0 0 0 0 -3.0250 2.4191 0.5336 O 0 0 0 0 0 0 -3.9112 4.6382 0.2907 C 0 0 2 0 0 0 -3.8069 5.2165 -0.6297 H 0 0 0 0 0 0 -3.7654 5.5068 1.5019 C 0 0 0 0 0 0 -4.0039 5.0276 2.8151 C 0 0 0 0 0 0 -3.8556 5.8606 3.9405 C 0 0 0 0 0 0 -3.4700 7.2021 3.7758 C 0 0 0 0 0 0 -3.2385 7.7043 2.4837 C 0 0 0 0 0 0 -3.3876 6.8637 1.3638 C 0 0 0 0 0 0 -5.1940 3.9540 0.3330 N 0 0 0 0 0 0 -6.1922 4.1374 -0.5315 C 0 0 0 0 0 0 -6.2012 5.0389 -1.3678 O 0 0 0 0 0 0 -7.3500 3.1941 -0.3828 C 0 0 0 0 0 0 -7.1478 1.8442 -0.0079 C 0 0 0 0 0 0 -8.2446 0.9681 0.1136 C 0 0 0 0 0 0 -9.5488 1.4302 -0.1470 C 0 0 0 0 0 0 -9.7562 2.7670 -0.5368 C 0 0 0 0 0 0 -8.6599 3.6433 -0.6591 C 0 0 0 0 0 0 2.1619 0.1147 -5.6027 H 0 0 0 0 0 0 3.8305 0.0112 -6.1646 H 0 0 0 0 0 0 2.9630 -1.4502 -5.7054 H 0 0 0 0 0 0 4.5393 -0.8053 -3.8953 H 0 0 0 0 0 0 2.8854 -0.7040 -3.3367 H 0 0 0 0 0 0 2.9139 1.7928 -3.7340 H 0 0 0 0 0 0 4.5766 1.6769 -4.2869 H 0 0 0 0 0 0 3.7767 0.7606 -1.5796 H 0 0 0 0 0 0 3.7001 5.1706 -2.9053 H 0 0 0 0 0 0 1.5198 6.3490 -2.8999 H 0 0 0 0 0 0 -0.3247 5.5364 -1.5123 H 0 0 0 0 0 0 3.1343 1.5121 0.2397 H 0 0 0 0 0 0 1.2863 0.7225 1.6197 H 0 0 0 0 0 0 -0.8760 1.8808 1.6183 H 0 0 0 0 0 0 -1.4646 5.0833 0.0007 H 0 0 0 0 0 0 -4.2991 3.9991 2.9676 H 0 0 0 0 0 0 -4.0400 5.4695 4.9309 H 0 0 0 0 0 0 -3.3588 7.8449 4.6373 H 0 0 0 0 0 0 -2.9527 8.7381 2.3511 H 0 0 0 0 0 0 -3.2191 7.2788 0.3803 H 0 0 0 0 0 0 -5.2430 3.1567 0.9469 H 0 0 0 0 0 0 -6.1521 1.4656 0.1764 H 0 0 0 0 0 0 -8.0847 -0.0614 0.4004 H 0 0 0 0 0 0 -10.3894 0.7574 -0.0560 H 0 0 0 0 0 0 -10.7554 3.1209 -0.7462 H 0 0 0 0 0 0 -8.8226 4.6675 -0.9655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 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 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 52 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 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 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC02127241 > 21_S_29_19_23_22 > -11.7375 > 6.61317e-05 > 1 > 4_S_5_3_45 > 21_S_29_19_23_22 $$$$ ZINC02135467 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 5.8580 0.3718 -4.0175 C 0 0 0 0 0 0 4.9848 -0.7208 -3.7547 O 0 0 0 0 0 0 4.1420 -0.6253 -2.6687 C 0 0 0 0 0 0 3.2804 -1.6882 -2.3804 C 0 0 0 0 0 0 2.4475 -1.5415 -1.2639 C 0 0 0 0 0 0 2.4829 -0.4239 -0.5265 N 0 0 0 0 0 0 3.3308 0.5264 -0.8846 C 0 0 0 0 0 0 4.1641 0.4904 -1.9192 N 0 0 0 0 0 0 3.2933 1.6262 -0.0992 O 0 0 0 0 0 0 4.1621 2.7090 -0.4106 C 0 0 0 0 0 0 1.5806 -2.5214 -0.9520 N 0 0 0 0 0 0 0.5519 -2.7441 0.4205 S 0 0 0 0 0 0 1.4256 -3.2105 1.5082 O 0 0 0 0 0 0 -0.5438 -3.5883 -0.0793 O 0 0 0 0 0 0 -0.0905 -1.1131 0.7946 C 0 0 0 0 0 0 -1.0309 -0.5244 -0.0711 C 0 0 0 0 0 0 -1.4732 0.7910 0.1721 C 0 0 0 0 0 0 -0.9908 1.5082 1.2936 C 0 0 0 0 0 0 -0.0529 0.9039 2.1582 C 0 0 0 0 0 0 0.3913 -0.4104 1.9155 C 0 0 0 0 0 0 -1.3153 2.8719 1.5208 N 0 0 0 0 0 0 -2.5248 3.4971 1.4827 C 0 0 0 0 0 0 -4.0066 2.7197 1.3826 S 0 0 0 0 0 0 -2.2768 4.8325 1.5662 N 0 0 0 0 0 0 -3.0753 5.9229 1.5447 C 0 0 0 0 0 0 -4.3014 5.9298 1.4755 O 0 0 0 0 0 0 -2.3504 7.2794 1.5889 C 0 0 0 0 0 0 -0.8632 7.1651 1.9438 C 0 0 0 0 0 0 -0.4779 7.4259 3.2774 C 0 0 0 0 0 0 0.8647 7.3019 3.6747 C 0 0 0 0 0 0 1.8401 6.9110 2.7420 C 0 0 0 0 0 0 1.4768 6.6481 1.4067 C 0 0 0 0 0 0 0.1239 6.7810 0.9925 C 0 0 0 0 0 0 -0.2022 6.5050 -0.3582 C 0 0 0 0 0 0 0.7915 6.0995 -1.2693 C 0 0 0 0 0 0 2.1265 5.9702 -0.8479 C 0 0 0 0 0 0 2.4684 6.2470 0.4879 C 0 0 0 0 0 0 6.4624 0.1502 -4.8966 H 0 0 0 0 0 0 5.2994 1.2869 -4.2193 H 0 0 0 0 0 0 6.5373 0.5470 -3.1819 H 0 0 0 0 0 0 3.2788 -2.5702 -3.0022 H 0 0 0 0 0 0 5.2090 2.4051 -0.3660 H 0 0 0 0 0 0 3.9506 3.1155 -1.4006 H 0 0 0 0 0 0 4.0168 3.5084 0.3151 H 0 0 0 0 0 0 1.5946 -3.3268 -1.5500 H 0 0 0 0 0 0 -1.3859 -1.0768 -0.9285 H 0 0 0 0 0 0 -2.1706 1.2472 -0.5158 H 0 0 0 0 0 0 0.3433 1.4443 3.0053 H 0 0 0 0 0 0 1.1257 -0.8721 2.5591 H 0 0 0 0 0 0 -0.5230 3.4309 1.7930 H 0 0 0 0 0 0 -1.3081 5.1023 1.6203 H 0 0 0 0 0 0 -2.4817 7.7931 0.6369 H 0 0 0 0 0 0 -2.8552 7.9040 2.3269 H 0 0 0 0 0 0 -1.2147 7.7211 4.0121 H 0 0 0 0 0 0 1.1471 7.5058 4.6980 H 0 0 0 0 0 0 2.8693 6.8164 3.0578 H 0 0 0 0 0 0 -1.2123 6.5938 -0.7282 H 0 0 0 0 0 0 0.5284 5.8917 -2.2970 H 0 0 0 0 0 0 2.8884 5.6647 -1.5507 H 0 0 0 0 0 0 3.4973 6.1505 0.8037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 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 42 1 0 0 0 10 43 1 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 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 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 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 24 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 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC02135467 > -118.63 > 8.52071e-05 > 1 $$$$ ZINC02146461 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 7.5558 2.3359 -7.7505 C 0 0 0 0 0 0 6.4268 1.3350 -7.6197 C 0 0 0 0 0 0 6.6285 -0.0122 -7.9819 C 0 0 0 0 0 0 5.5833 -0.9445 -7.8410 C 0 0 0 0 0 0 4.3307 -0.5320 -7.3461 C 0 0 0 0 0 0 4.1132 0.8211 -6.9964 C 0 0 0 0 0 0 5.1728 1.7454 -7.1215 C 0 0 0 0 0 0 2.7896 1.2739 -6.4557 C 0 0 0 0 0 0 2.7128 2.1573 -5.6040 O 0 0 0 0 0 0 1.7188 0.7098 -7.0298 N 0 0 0 0 0 0 0.3389 0.8252 -6.5609 C 0 0 1 0 0 0 0.0557 1.8696 -6.6857 H 0 0 0 0 0 0 -0.5993 -0.0315 -7.4219 C 0 0 0 0 0 0 0.2594 0.4582 -5.0988 C 0 0 0 0 0 0 0.7276 -0.7005 -4.6241 N 0 0 0 0 0 0 0.5005 -0.6586 -3.2702 N 0 0 0 0 0 0 -0.0879 0.5176 -3.0389 C 0 0 0 0 0 0 -0.2901 1.2514 -4.1536 N 0 0 0 0 0 0 -0.9259 2.5555 -4.2923 C 0 0 0 0 0 0 0.0791 3.6707 -4.4944 C 0 0 0 0 0 0 0.0397 4.5561 -5.5016 C 0 0 0 0 0 0 -0.5775 1.0795 -1.4387 S 0 0 0 0 0 0 0.1028 -0.2822 -0.4275 C 0 0 0 0 0 0 -0.0878 -0.1173 1.0804 C 0 0 0 0 0 0 0.1583 -1.0681 1.8181 O 0 0 0 0 0 0 -0.5150 1.0820 1.5051 N 0 0 0 0 0 0 -0.7699 1.5188 2.8225 C 0 0 0 0 0 0 -1.2070 2.7746 2.9650 N 0 0 0 0 0 0 -1.4068 3.0456 4.3167 C 0 0 0 0 0 0 -1.8631 4.2607 4.8711 C 0 0 0 0 0 0 -2.0268 4.4157 6.2620 C 0 0 0 0 0 0 -1.7336 3.3462 7.1295 C 0 0 0 0 0 0 -1.2765 2.1215 6.6069 C 0 0 0 0 0 0 -1.1164 1.9771 5.2163 C 0 0 0 0 0 0 -0.5670 0.5717 4.3086 S 0 0 0 0 0 0 8.2292 2.0611 -8.5628 H 0 0 0 0 0 0 7.1688 3.3341 -7.9573 H 0 0 0 0 0 0 8.1307 2.3753 -6.8250 H 0 0 0 0 0 0 7.5882 -0.3383 -8.3566 H 0 0 0 0 0 0 5.7467 -1.9800 -8.1028 H 0 0 0 0 0 0 3.5478 -1.2659 -7.2183 H 0 0 0 0 0 0 5.0157 2.7750 -6.8303 H 0 0 0 0 0 0 1.9125 0.0191 -7.7346 H 0 0 0 0 0 0 -0.3503 -1.0908 -7.3455 H 0 0 0 0 0 0 -1.6337 0.0852 -7.0971 H 0 0 0 0 0 0 -0.5485 0.2545 -8.4726 H 0 0 0 0 0 0 -1.6310 2.5168 -5.1230 H 0 0 0 0 0 0 -1.5167 2.7738 -3.4031 H 0 0 0 0 0 0 0.8768 3.7373 -3.7663 H 0 0 0 0 0 0 -0.7371 4.5310 -6.2514 H 0 0 0 0 0 0 0.7953 5.3239 -5.5883 H 0 0 0 0 0 0 -0.3626 -1.2208 -0.7310 H 0 0 0 0 0 0 1.1712 -0.3776 -0.6244 H 0 0 0 0 0 0 -0.6867 1.7593 0.7774 H 0 0 0 0 0 0 -2.0872 5.0795 4.2053 H 0 0 0 0 0 0 -2.3775 5.3564 6.6631 H 0 0 0 0 0 0 -1.8596 3.4669 8.1975 H 0 0 0 0 0 0 -1.0477 1.2930 7.2614 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 46 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 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 35 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 M END > ZINC02146461 > 11_S_10_14_13_12 > -46.769 > 0.000113165 > 1 > 11_S_10_14_13_12 $$$$ ZINC02146464 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.0755 -7.1818 -1.7156 C 0 0 0 0 0 0 -2.9587 -5.9942 -1.3945 C 0 0 0 0 0 0 -4.3618 -6.1270 -1.4198 C 0 0 0 0 0 0 -5.1806 -5.0180 -1.1343 C 0 0 0 0 0 0 -4.6001 -3.7759 -0.8114 C 0 0 0 0 0 0 -3.1933 -3.6386 -0.7618 C 0 0 0 0 0 0 -2.3794 -4.7500 -1.0695 C 0 0 0 0 0 0 -2.5603 -2.3203 -0.4304 C 0 0 0 0 0 0 -1.5054 -1.9621 -0.9506 O 0 0 0 0 0 0 -3.1788 -1.6130 0.5229 N 0 0 0 0 0 0 -2.8844 -0.2207 0.8507 C 0 0 2 0 0 0 -1.8356 -0.1866 1.1451 H 0 0 0 0 0 0 -3.7390 0.2509 2.0349 C 0 0 0 0 0 0 -3.0894 0.6358 -0.3751 C 0 0 0 0 0 0 -4.2120 0.5900 -1.1003 N 0 0 0 0 0 0 -4.0228 1.4857 -2.1247 N 0 0 0 0 0 0 -2.8063 2.0014 -1.9323 C 0 0 0 0 0 0 -2.1827 1.5254 -0.8348 N 0 0 0 0 0 0 -0.8702 1.8805 -0.3135 C 0 0 0 0 0 0 0.2322 1.0287 -0.9090 C 0 0 0 0 0 0 1.2477 1.5102 -1.6414 C 0 0 0 0 0 0 -2.0624 3.2073 -2.9840 S 0 0 0 0 0 0 -3.2534 3.1599 -4.3683 C 0 0 0 0 0 0 -2.8702 4.0247 -5.5692 C 0 0 0 0 0 0 -3.7097 4.2405 -6.4394 O 0 0 0 0 0 0 -1.6127 4.4930 -5.5944 N 0 0 0 0 0 0 -0.9839 5.2990 -6.5670 C 0 0 0 0 0 0 0.2888 5.6381 -6.3348 N 0 0 0 0 0 0 0.7572 6.4266 -7.3832 C 0 0 0 0 0 0 2.0497 6.9805 -7.5049 C 0 0 0 0 0 0 2.4083 7.7661 -8.6184 C 0 0 0 0 0 0 1.4697 8.0126 -9.6384 C 0 0 0 0 0 0 0.1723 7.4738 -9.5459 C 0 0 0 0 0 0 -0.1757 6.6907 -8.4298 C 0 0 0 0 0 0 -1.7096 5.9054 -8.0676 S 0 0 0 0 0 0 -1.1420 -6.8579 -2.1769 H 0 0 0 0 0 0 -1.8369 -7.7308 -0.8046 H 0 0 0 0 0 0 -2.5729 -7.8619 -2.4077 H 0 0 0 0 0 0 -4.8154 -7.0755 -1.6694 H 0 0 0 0 0 0 -6.2557 -5.1183 -1.1732 H 0 0 0 0 0 0 -5.2428 -2.9279 -0.6219 H 0 0 0 0 0 0 -1.3036 -4.6405 -1.0542 H 0 0 0 0 0 0 -4.0271 -2.0099 0.8899 H 0 0 0 0 0 0 -3.5727 -0.3676 2.9171 H 0 0 0 0 0 0 -3.4942 1.2795 2.3013 H 0 0 0 0 0 0 -4.8024 0.2198 1.7937 H 0 0 0 0 0 0 -0.8659 1.7826 0.7713 H 0 0 0 0 0 0 -0.6818 2.9352 -0.5172 H 0 0 0 0 0 0 0.1780 -0.0355 -0.7230 H 0 0 0 0 0 0 2.0035 0.8495 -2.0414 H 0 0 0 0 0 0 1.3404 2.5652 -1.8558 H 0 0 0 0 0 0 -3.3610 2.1316 -4.7153 H 0 0 0 0 0 0 -4.2326 3.4798 -4.0098 H 0 0 0 0 0 0 -1.0454 4.2417 -4.7990 H 0 0 0 0 0 0 2.7680 6.7908 -6.7228 H 0 0 0 0 0 0 3.4047 8.1796 -8.6894 H 0 0 0 0 0 0 1.7467 8.6160 -10.4930 H 0 0 0 0 0 0 -0.5573 7.6551 -10.3217 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 46 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 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 35 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 M END > ZINC02146464 > 11_R_10_14_13_12 > -47.0079 > 8.78296e-05 > 1 > 11_R_10_14_13_12 $$$$ ZINC02149556 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 16.9000 13.5037 2.5601 C 0 0 0 0 0 0 16.9750 12.0874 2.6302 O 0 0 0 0 0 0 15.9064 11.3559 2.1611 C 0 0 0 0 0 0 16.0086 9.9536 2.2477 C 0 0 0 0 0 0 14.9666 9.1229 1.7946 C 0 0 0 0 0 0 13.7981 9.6918 1.2423 C 0 0 0 0 0 0 13.6867 11.0969 1.1511 C 0 0 0 0 0 0 14.7319 11.9232 1.6069 C 0 0 0 0 0 0 12.7377 8.8537 0.7814 N 0 0 0 0 0 0 11.6644 8.6544 1.6004 C 0 0 0 0 0 0 11.6140 9.1927 2.7130 O 0 0 0 0 0 0 10.5730 7.7914 1.1085 C 0 0 0 0 0 0 9.4805 7.5999 1.8949 C 0 0 0 0 0 0 8.2286 6.8703 1.6276 C 0 0 0 0 0 0 7.4478 7.1205 0.4816 C 0 0 0 0 0 0 6.2464 6.4209 0.2713 C 0 0 0 0 0 0 5.7951 5.4641 1.2132 C 0 0 0 0 0 0 6.5626 5.2195 2.3747 C 0 0 0 0 0 0 7.7735 5.9297 2.5728 C 0 0 0 0 0 0 6.0737 4.2811 3.2606 O 0 0 0 0 0 0 6.7980 4.0324 4.4552 C 0 0 0 0 0 0 4.6269 4.7442 1.0723 O 0 0 0 0 0 0 3.8758 4.8900 -0.1247 C 0 0 0 0 0 0 2.6593 3.9600 -0.0667 C 0 0 0 0 0 0 1.6503 4.5624 0.7335 O 0 0 0 0 0 0 0.4682 3.8797 0.9218 C 0 0 0 0 0 0 0.1832 2.6082 0.3671 C 0 0 0 0 0 0 -1.0564 1.9894 0.6149 C 0 0 0 0 0 0 -2.0231 2.6273 1.4148 C 0 0 0 0 0 0 -1.7553 3.8988 1.9779 C 0 0 0 0 0 0 -0.5095 4.5055 1.7209 C 0 0 0 0 0 0 -2.6395 4.5973 2.7715 O 0 0 0 0 0 0 -3.8963 4.0028 3.0592 C 0 0 0 0 0 0 10.7708 7.1589 -0.2068 C 0 0 0 0 0 0 10.0068 6.3606 -0.7434 O 0 0 0 0 0 0 11.8863 7.4846 -0.8653 N 0 0 0 0 0 0 12.8650 8.2945 -0.4510 C 0 0 0 0 0 0 13.8245 8.4924 -1.1934 O 0 0 0 0 0 0 17.8149 13.9328 2.9685 H 0 0 0 0 0 0 16.8067 13.8473 1.5291 H 0 0 0 0 0 0 16.0651 13.8882 3.1475 H 0 0 0 0 0 0 16.9002 9.5120 2.6679 H 0 0 0 0 0 0 15.0725 8.0510 1.8721 H 0 0 0 0 0 0 12.7984 11.5485 0.7347 H 0 0 0 0 0 0 14.6070 12.9912 1.5209 H 0 0 0 0 0 0 9.4594 8.1073 2.8498 H 0 0 0 0 0 0 7.7680 7.8476 -0.2499 H 0 0 0 0 0 0 5.6872 6.6405 -0.6242 H 0 0 0 0 0 0 8.3768 5.7614 3.4510 H 0 0 0 0 0 0 7.7941 3.6418 4.2434 H 0 0 0 0 0 0 6.8820 4.9324 5.0657 H 0 0 0 0 0 0 6.2696 3.2833 5.0449 H 0 0 0 0 0 0 4.5003 4.6066 -0.9732 H 0 0 0 0 0 0 3.5507 5.9211 -0.2706 H 0 0 0 0 0 0 2.9525 2.9848 0.3254 H 0 0 0 0 0 0 2.2730 3.8174 -1.0770 H 0 0 0 0 0 0 0.8977 2.0858 -0.2501 H 0 0 0 0 0 0 -1.2667 1.0191 0.1897 H 0 0 0 0 0 0 -2.9609 2.1203 1.5814 H 0 0 0 0 0 0 -0.2975 5.4744 2.1482 H 0 0 0 0 0 0 -4.4755 3.8357 2.1501 H 0 0 0 0 0 0 -3.7778 3.0586 3.5924 H 0 0 0 0 0 0 -4.4724 4.6717 3.6983 H 0 0 0 0 0 0 12.0107 7.0634 -1.7719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 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 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 19 2 0 0 0 14 15 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 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 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 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 M END > ZINC02149556 > 15.2939 > 8.89717e-05 > 1 $$$$ ZINC02163698 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.5326 1.4501 -3.8843 C 0 0 0 0 0 0 -1.5352 0.3758 -3.4289 C 0 0 0 0 0 0 -0.1522 0.8017 -3.6077 N 0 0 0 0 0 0 0.6185 0.7833 -4.7172 C 0 0 0 0 0 0 1.8638 1.2241 -4.5153 N 0 0 0 0 0 0 1.9178 1.5704 -3.1872 N 0 0 0 0 0 0 0.7081 1.2961 -2.6927 C 0 0 0 0 0 0 0.2425 1.5634 -1.0111 S 0 0 0 0 0 0 1.8580 2.0900 -0.3386 C 0 0 0 0 0 0 1.8638 2.3814 1.1623 C 0 0 0 0 0 0 2.8677 2.8753 1.6693 O 0 0 0 0 0 0 0.7504 2.0698 1.8416 N 0 0 0 0 0 0 0.4901 2.2258 3.2176 C 0 0 0 0 0 0 -0.7039 1.8657 3.6818 N 0 0 0 0 0 0 -0.8356 2.0586 5.0645 C 0 0 0 0 0 0 0.3012 2.6009 5.6324 C 0 0 0 0 0 0 1.5674 2.8535 4.4556 S 0 0 0 0 0 0 0.5346 2.9833 7.0582 C 0 0 0 0 0 0 -2.1013 1.6851 5.7073 C 0 0 0 0 0 0 -2.1125 1.0483 6.9678 C 0 0 0 0 0 0 -3.3311 0.6981 7.5824 C 0 0 0 0 0 0 -4.5510 0.9811 6.9392 C 0 0 0 0 0 0 -4.5505 1.6112 5.6803 C 0 0 0 0 0 0 -3.3304 1.9599 5.0679 C 0 0 0 0 0 0 0.1525 0.2826 -6.0629 C 0 0 1 0 0 0 -0.8897 -0.0268 -5.9947 H 0 0 0 0 0 0 0.2438 1.3622 -7.1508 C 0 0 0 0 0 0 0.9266 -0.8986 -6.4352 N 0 0 0 0 0 0 1.0549 -2.0025 -5.6885 C 0 0 0 0 0 0 0.3336 -2.2472 -4.7230 O 0 0 0 0 0 0 2.0841 -2.9831 -6.1666 C 0 0 0 0 0 0 3.3152 -2.5404 -6.7052 C 0 0 0 0 0 0 4.2783 -3.4734 -7.1380 C 0 0 0 0 0 0 4.0227 -4.8536 -7.0273 C 0 0 0 0 0 0 2.8076 -5.3016 -6.4750 C 0 0 0 0 0 0 1.8449 -4.3690 -6.0410 C 0 0 0 0 0 0 -3.5586 1.1113 -3.7371 H 0 0 0 0 0 0 -2.4051 2.3710 -3.3139 H 0 0 0 0 0 0 -2.4125 1.6911 -4.9406 H 0 0 0 0 0 0 -1.6932 -0.5565 -3.9713 H 0 0 0 0 0 0 -1.7044 0.1297 -2.3806 H 0 0 0 0 0 0 2.5993 1.3146 -0.5356 H 0 0 0 0 0 0 2.1886 2.9879 -0.8620 H 0 0 0 0 0 0 -0.0003 1.6788 1.2932 H 0 0 0 0 0 0 0.8827 2.1279 7.6368 H 0 0 0 0 0 0 1.2883 3.7675 7.1343 H 0 0 0 0 0 0 -0.3793 3.3595 7.5187 H 0 0 0 0 0 0 -1.1820 0.8155 7.4633 H 0 0 0 0 0 0 -3.3290 0.2089 8.5457 H 0 0 0 0 0 0 -5.4861 0.7118 7.4091 H 0 0 0 0 0 0 -5.4847 1.8270 5.1825 H 0 0 0 0 0 0 -3.3347 2.4432 4.1016 H 0 0 0 0 0 0 -0.1175 0.9923 -8.1104 H 0 0 0 0 0 0 -0.3593 2.2303 -6.8826 H 0 0 0 0 0 0 1.2701 1.7068 -7.2849 H 0 0 0 0 0 0 1.5532 -0.8160 -7.2178 H 0 0 0 0 0 0 3.5389 -1.4851 -6.7727 H 0 0 0 0 0 0 5.2185 -3.1306 -7.5459 H 0 0 0 0 0 0 4.7632 -5.5689 -7.3553 H 0 0 0 0 0 0 2.6152 -6.3604 -6.3781 H 0 0 0 0 0 0 0.9169 -4.7171 -5.6086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 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 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02163698 > 25_R_28_4_27_26 > -37.4268 > 8.90001e-05 > 1 > 25_R_28_4_27_26 $$$$ ZINC02163700 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -5.5493 1.8121 -2.7177 C 0 0 0 0 0 0 -5.8342 2.3231 -1.2992 C 0 0 0 0 0 0 -6.0396 1.2359 -0.3493 N 0 0 0 0 0 0 -7.1705 0.5717 -0.0254 C 0 0 0 0 0 0 -6.9996 -0.3454 0.9326 N 0 0 0 0 0 0 -5.6608 -0.3105 1.2377 N 0 0 0 0 0 0 -5.1354 0.6287 0.4475 C 0 0 0 0 0 0 -3.4268 1.0704 0.4320 S 0 0 0 0 0 0 -2.7884 -0.1849 1.5963 C 0 0 0 0 0 0 -1.2746 -0.1502 1.8069 C 0 0 0 0 0 0 -0.7840 -0.8111 2.7186 O 0 0 0 0 0 0 -0.5663 0.6109 0.9600 N 0 0 0 0 0 0 0.8268 0.8195 0.9242 C 0 0 0 0 0 0 1.3224 1.6298 -0.0078 N 0 0 0 0 0 0 2.7165 1.7620 0.0657 C 0 0 0 0 0 0 3.2660 1.0020 1.0803 C 0 0 0 0 0 0 2.0494 0.1293 1.9805 S 0 0 0 0 0 0 4.7060 0.8488 1.4496 C 0 0 0 0 0 0 3.3892 2.6423 -0.8972 C 0 0 0 0 0 0 4.4509 3.4808 -0.4920 C 0 0 0 0 0 0 5.0967 4.3187 -1.4227 C 0 0 0 0 0 0 4.6842 4.3259 -2.7687 C 0 0 0 0 0 0 3.6237 3.4971 -3.1816 C 0 0 0 0 0 0 2.9794 2.6607 -2.2488 C 0 0 0 0 0 0 -8.5147 0.8454 -0.6554 C 0 0 2 0 0 0 -8.3740 1.4409 -1.5575 H 0 0 0 0 0 0 -9.4504 1.6081 0.2922 C 0 0 0 0 0 0 -9.1250 -0.4127 -1.0798 N 0 0 0 0 0 0 -8.5599 -1.3037 -1.9041 C 0 0 0 0 0 0 -7.5783 -1.0481 -2.5983 O 0 0 0 0 0 0 -9.2677 -2.6223 -2.0026 C 0 0 0 0 0 0 -9.8396 -3.2271 -0.8586 C 0 0 0 0 0 0 -10.4905 -4.4725 -0.9635 C 0 0 0 0 0 0 -10.5664 -5.1258 -2.2084 C 0 0 0 0 0 0 -9.9829 -4.5388 -3.3474 C 0 0 0 0 0 0 -9.3308 -3.2944 -3.2427 C 0 0 0 0 0 0 -4.6736 1.1622 -2.7355 H 0 0 0 0 0 0 -6.3897 1.2448 -3.1177 H 0 0 0 0 0 0 -5.3590 2.6411 -3.3995 H 0 0 0 0 0 0 -6.7084 2.9737 -1.2937 H 0 0 0 0 0 0 -5.0054 2.9423 -0.9549 H 0 0 0 0 0 0 -3.0568 -1.1790 1.2370 H 0 0 0 0 0 0 -3.2727 -0.0542 2.5649 H 0 0 0 0 0 0 -1.1035 1.1086 0.2667 H 0 0 0 0 0 0 5.0178 1.6405 2.1306 H 0 0 0 0 0 0 4.8834 -0.1067 1.9440 H 0 0 0 0 0 0 5.3441 0.8856 0.5663 H 0 0 0 0 0 0 4.7663 3.4917 0.5404 H 0 0 0 0 0 0 5.9065 4.9583 -1.1025 H 0 0 0 0 0 0 5.1782 4.9687 -3.4831 H 0 0 0 0 0 0 3.3028 3.5020 -4.2132 H 0 0 0 0 0 0 2.1661 2.0260 -2.5702 H 0 0 0 0 0 0 -10.4124 1.8135 -0.1778 H 0 0 0 0 0 0 -9.6329 1.0438 1.2077 H 0 0 0 0 0 0 -9.0121 2.5643 0.5796 H 0 0 0 0 0 0 -9.9384 -0.7276 -0.5791 H 0 0 0 0 0 0 -9.7658 -2.7521 0.1094 H 0 0 0 0 0 0 -10.9227 -4.9323 -0.0863 H 0 0 0 0 0 0 -11.0616 -6.0829 -2.2877 H 0 0 0 0 0 0 -10.0293 -5.0451 -4.3009 H 0 0 0 0 0 0 -8.8752 -2.8512 -4.1175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 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 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02163700 > 25_S_28_4_27_26 > -36.9316 > 0.000119384 > 1 > 25_S_28_4_27_26 $$$$ ZINC02175834 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 7.2182 3.8307 2.0004 C 0 0 0 0 0 0 6.3139 2.8412 1.2789 C 0 0 0 0 0 0 6.7922 1.7936 0.8526 O 0 0 0 0 0 0 5.0213 3.1966 1.1770 N 0 0 0 0 0 0 3.9427 2.5003 0.5659 C 0 0 0 0 0 0 4.1174 1.4892 -0.4113 C 0 0 0 0 0 0 2.9997 0.8488 -0.9803 C 0 0 0 0 0 0 1.7015 1.2244 -0.5891 C 0 0 0 0 0 0 1.5139 2.2378 0.3695 C 0 0 0 0 0 0 2.6330 2.8754 0.9416 C 0 0 0 0 0 0 0.2774 0.3838 -1.2870 S 0 0 0 0 0 0 0.6208 -0.1485 -2.6164 O 0 0 0 0 0 0 -0.9216 1.2135 -1.1020 O 0 0 0 0 0 0 0.0807 -0.9845 -0.2247 N 0 0 0 0 0 0 0.0303 -2.3168 -0.8326 C 0 0 0 0 0 0 1.3940 -2.9280 -1.1679 C 0 0 0 0 0 0 1.8764 -3.7860 -0.4303 O 0 0 0 0 0 0 2.0045 -2.4656 -2.2657 N 0 0 0 0 0 0 3.3225 -2.6191 -2.5233 N 0 0 0 0 0 0 3.7719 -2.0685 -3.5938 C 0 0 0 0 0 0 5.2101 -1.9970 -3.8873 C 0 0 0 0 0 0 5.6435 -2.2893 -5.1984 C 0 0 0 0 0 0 7.0109 -2.2350 -5.5282 C 0 0 0 0 0 0 7.9544 -1.8660 -4.5524 C 0 0 0 0 0 0 7.5370 -1.5412 -3.2484 C 0 0 0 0 0 0 6.1603 -1.6198 -2.9026 C 0 0 0 0 0 0 5.7448 -1.2897 -1.6290 O 0 0 0 0 0 0 6.7709 -1.2898 -0.6455 C 0 0 0 0 0 0 7.9701 -0.4966 -1.1803 C 0 0 0 0 0 0 8.4892 -1.1497 -2.3341 O 0 0 0 0 0 0 0.0567 -0.8756 1.1217 C 0 0 0 0 0 0 1.0220 -1.5178 1.9282 C 0 0 0 0 0 0 0.9920 -1.3828 3.3292 C 0 0 0 0 0 0 -0.0110 -0.6025 3.9538 C 0 0 0 0 0 0 -0.9753 0.0307 3.1468 C 0 0 0 0 0 0 -0.9458 -0.1047 1.7462 C 0 0 0 0 0 0 -0.1133 -0.4134 5.3140 O 0 0 0 0 0 0 0.8196 -1.0782 6.1535 C 0 0 0 0 0 0 6.8999 3.9573 3.0351 H 0 0 0 0 0 0 8.2475 3.4702 2.0045 H 0 0 0 0 0 0 7.2017 4.8004 1.5030 H 0 0 0 0 0 0 4.7761 4.0556 1.6423 H 0 0 0 0 0 0 5.0985 1.1861 -0.7448 H 0 0 0 0 0 0 3.1406 0.0682 -1.7109 H 0 0 0 0 0 0 0.5118 2.5119 0.6661 H 0 0 0 0 0 0 2.4718 3.6470 1.6804 H 0 0 0 0 0 0 -0.4954 -3.0025 -0.1666 H 0 0 0 0 0 0 -0.5750 -2.2760 -1.7388 H 0 0 0 0 0 0 1.5238 -1.7510 -2.8061 H 0 0 0 0 0 0 3.0848 -1.6336 -4.3217 H 0 0 0 0 0 0 4.9273 -2.5738 -5.9561 H 0 0 0 0 0 0 7.3369 -2.4734 -6.5303 H 0 0 0 0 0 0 9.0035 -1.8153 -4.8050 H 0 0 0 0 0 0 7.0559 -2.3146 -0.4033 H 0 0 0 0 0 0 6.3860 -0.8372 0.2682 H 0 0 0 0 0 0 8.7518 -0.4324 -0.4234 H 0 0 0 0 0 0 7.6792 0.5243 -1.4317 H 0 0 0 0 0 0 1.8102 -2.1088 1.4860 H 0 0 0 0 0 0 1.7554 -1.8886 3.8998 H 0 0 0 0 0 0 -1.7496 0.6246 3.6096 H 0 0 0 0 0 0 -1.7055 0.3863 1.1553 H 0 0 0 0 0 0 0.5954 -0.8467 7.1946 H 0 0 0 0 0 0 0.7602 -2.1612 6.0367 H 0 0 0 0 0 0 1.8401 -0.7482 5.9549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 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 31 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 20 21 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC02175834 > -9.16948 > 6.10386e-05 > 1 $$$$ ZINC02176053 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -5.1737 -1.9160 -4.2695 C 0 0 0 0 0 0 -4.9781 -1.7322 -2.7787 C 0 0 0 0 0 0 -4.7737 -2.8563 -1.9497 C 0 0 0 0 0 0 -4.5930 -2.6864 -0.5626 C 0 0 0 0 0 0 -4.6172 -1.3918 -0.0099 C 0 0 0 0 0 0 -4.8270 -0.2662 -0.8298 C 0 0 0 0 0 0 -5.0069 -0.4375 -2.2168 C 0 0 0 0 0 0 -4.3612 -1.1841 1.7537 S 0 0 0 0 0 0 -4.9534 -2.3277 2.4626 O 0 0 0 0 0 0 -4.6746 0.1963 2.1546 O 0 0 0 0 0 0 -2.6530 -1.3557 1.9812 N 0 0 0 0 0 0 -2.1850 -1.3551 3.3651 C 0 0 0 0 0 0 -1.6773 -0.0039 3.8746 C 0 0 0 0 0 0 -0.6323 0.0612 4.5232 O 0 0 0 0 0 0 -2.3982 1.0846 3.5860 N 0 0 0 0 0 0 -1.9515 2.3489 3.9591 N 0 0 0 0 0 0 -2.6296 3.5202 3.6603 C 0 0 0 0 0 0 -3.8048 3.5566 3.0044 C 0 0 0 0 0 0 -1.9298 4.7523 4.0700 C 0 0 0 0 0 0 -1.2751 4.8244 5.3215 C 0 0 0 0 0 0 -0.6143 6.0037 5.7187 C 0 0 0 0 0 0 -0.6046 7.1255 4.8704 C 0 0 0 0 0 0 -1.2585 7.0687 3.6265 C 0 0 0 0 0 0 -1.9201 5.8894 3.2303 C 0 0 0 0 0 0 0.0306 8.2583 5.2509 F 0 0 0 0 0 0 -1.7396 -1.3508 0.9887 C 0 0 0 0 0 0 -0.9928 -2.5205 0.7337 C 0 0 0 0 0 0 -0.0256 -2.5426 -0.2893 C 0 0 0 0 0 0 0.1976 -1.3853 -1.0591 C 0 0 0 0 0 0 -0.5353 -0.2115 -0.8017 C 0 0 0 0 0 0 -1.5069 -0.1787 0.2286 C 0 0 0 0 0 0 -2.2522 0.9416 0.5304 O 0 0 0 0 0 0 -1.8038 2.1957 0.0409 C 0 0 0 0 0 0 0.7646 -3.8057 -0.5634 C 0 0 0 0 0 0 -4.8142 -1.0466 -4.8207 H 0 0 0 0 0 0 -4.6293 -2.7895 -4.6295 H 0 0 0 0 0 0 -6.2314 -2.0531 -4.4961 H 0 0 0 0 0 0 -4.7545 -3.8509 -2.3721 H 0 0 0 0 0 0 -4.4323 -3.5371 0.0837 H 0 0 0 0 0 0 -4.8381 0.7202 -0.3893 H 0 0 0 0 0 0 -5.1655 0.4278 -2.8444 H 0 0 0 0 0 0 -2.9911 -1.6731 4.0269 H 0 0 0 0 0 0 -1.3928 -2.0934 3.4891 H 0 0 0 0 0 0 -3.2394 1.0368 3.0153 H 0 0 0 0 0 0 -1.0382 2.3655 4.4006 H 0 0 0 0 0 0 -4.2920 4.4941 2.7814 H 0 0 0 0 0 0 -4.3127 2.6615 2.6802 H 0 0 0 0 0 0 -1.2882 3.9774 5.9921 H 0 0 0 0 0 0 -0.1175 6.0527 6.6762 H 0 0 0 0 0 0 -1.2503 7.9323 2.9785 H 0 0 0 0 0 0 -2.4124 5.8586 2.2697 H 0 0 0 0 0 0 -1.1714 -3.4085 1.3227 H 0 0 0 0 0 0 0.9340 -1.3905 -1.8501 H 0 0 0 0 0 0 -0.3359 0.6543 -1.4132 H 0 0 0 0 0 0 -2.4031 2.9894 0.4858 H 0 0 0 0 0 0 -0.7626 2.3807 0.3092 H 0 0 0 0 0 0 -1.9193 2.2646 -1.0411 H 0 0 0 0 0 0 0.9154 -4.3772 0.3531 H 0 0 0 0 0 0 0.2331 -4.4352 -1.2774 H 0 0 0 0 0 0 1.7461 -3.5709 -0.9763 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 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 42 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 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 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 34 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 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC02176053 > -31.2336 > 9.26291e-05 > 1 $$$$ ZINC02176095 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 7.3443 12.8568 3.1977 C 0 0 0 0 0 0 5.8888 12.7976 2.7827 C 0 0 0 0 0 0 5.4066 11.6963 2.0492 C 0 0 0 0 0 0 4.0544 11.6437 1.6659 C 0 0 0 0 0 0 3.1733 12.6915 2.0039 C 0 0 0 0 0 0 3.6542 13.7989 2.7462 C 0 0 0 0 0 0 5.0114 13.8447 3.1287 C 0 0 0 0 0 0 2.7373 14.9463 3.1350 C 0 0 0 0 0 0 1.8835 12.6127 1.6250 N 0 0 0 0 0 0 0.9082 12.1353 2.6037 C 0 0 0 0 0 0 0.4845 10.6752 2.4286 C 0 0 0 0 0 0 0.8525 9.8187 3.2323 O 0 0 0 0 0 0 -0.3035 10.3830 1.3894 N 0 0 0 0 0 0 -0.6987 9.0747 1.1357 N 0 0 0 0 0 0 -1.0007 8.6214 -0.1389 C 0 0 0 0 0 0 -1.0081 9.4116 -1.2298 C 0 0 0 0 0 0 -1.2554 7.1712 -0.2268 C 0 0 0 0 0 0 -0.7538 6.4141 -1.3070 C 0 0 0 0 0 0 -1.0047 5.0313 -1.3940 C 0 0 0 0 0 0 -1.7636 4.3746 -0.4027 C 0 0 0 0 0 0 -2.2826 5.1336 0.6731 C 0 0 0 0 0 0 -2.0276 6.5161 0.7572 C 0 0 0 0 0 0 -1.9836 2.9793 -0.5728 N 0 0 0 0 0 0 -2.4450 2.0700 0.3032 C 0 0 0 0 0 0 -2.7581 2.3038 1.4669 O 0 0 0 0 0 0 -2.5596 0.6458 -0.2230 C 0 0 0 0 0 0 1.3562 12.7719 -0.0217 S 0 0 0 0 0 0 1.9155 11.6160 -0.7354 O 0 0 0 0 0 0 -0.0998 12.9793 0.0425 O 0 0 0 0 0 0 2.1598 14.2728 -0.5799 C 0 0 0 0 0 0 1.4582 15.4942 -0.5518 C 0 0 0 0 0 0 2.1010 16.6765 -0.9718 C 0 0 0 0 0 0 3.4389 16.6310 -1.4152 C 0 0 0 0 0 0 4.1367 15.4060 -1.4414 C 0 0 0 0 0 0 3.4956 14.2224 -1.0239 C 0 0 0 0 0 0 7.9278 13.3924 2.4487 H 0 0 0 0 0 0 7.4555 13.3703 4.1531 H 0 0 0 0 0 0 7.7605 11.8547 3.3058 H 0 0 0 0 0 0 6.0667 10.8844 1.7803 H 0 0 0 0 0 0 3.6918 10.7901 1.1097 H 0 0 0 0 0 0 5.3838 14.6877 3.6926 H 0 0 0 0 0 0 3.3063 15.8074 3.4857 H 0 0 0 0 0 0 2.1375 15.2704 2.2853 H 0 0 0 0 0 0 2.0640 14.6367 3.9340 H 0 0 0 0 0 0 0.0202 12.7664 2.5718 H 0 0 0 0 0 0 1.3073 12.2437 3.6131 H 0 0 0 0 0 0 -0.5758 11.0790 0.7045 H 0 0 0 0 0 0 -0.4253 8.4045 1.8480 H 0 0 0 0 0 0 -0.7906 10.4680 -1.1816 H 0 0 0 0 0 0 -1.2354 9.0112 -2.2065 H 0 0 0 0 0 0 -0.1584 6.8926 -2.0706 H 0 0 0 0 0 0 -0.5994 4.4814 -2.2303 H 0 0 0 0 0 0 -2.8887 4.6835 1.4445 H 0 0 0 0 0 0 -2.4444 7.0762 1.5815 H 0 0 0 0 0 0 -1.7229 2.6102 -1.4721 H 0 0 0 0 0 0 -2.9626 -0.0113 0.5484 H 0 0 0 0 0 0 -3.2271 0.6067 -1.0836 H 0 0 0 0 0 0 -1.5809 0.2651 -0.5146 H 0 0 0 0 0 0 0.4342 15.5162 -0.2080 H 0 0 0 0 0 0 1.5688 17.6168 -0.9542 H 0 0 0 0 0 0 3.9316 17.5380 -1.7365 H 0 0 0 0 0 0 5.1626 15.3731 -1.7794 H 0 0 0 0 0 0 4.0192 13.2768 -1.0315 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 39 1 0 0 0 4 5 1 0 0 0 4 40 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 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 49 1 0 0 0 16 50 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 52 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC02176095 > -35.7587 > 0.000129685 > 1 $$$$ ZINC02188318 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 3.9941 3.3930 3.9121 C 0 0 0 0 0 0 3.8976 4.4144 2.7716 C 0 0 0 0 0 0 2.4900 4.4977 2.1667 C 0 0 0 0 0 0 2.4573 5.7543 0.8185 S 0 0 0 0 0 0 3.4022 5.3521 -0.2316 O 0 0 0 0 0 0 2.6745 7.0114 1.5459 O 0 0 0 0 0 0 0.8040 5.7955 0.1681 C 0 0 0 0 0 0 -0.1263 4.7178 -0.0498 C 0 0 0 0 0 0 0.1509 3.3201 -0.1973 C 0 0 0 0 0 0 1.4358 2.7862 -0.4488 C 0 0 0 0 0 0 1.6183 1.3945 -0.5583 C 0 0 0 0 0 0 0.5170 0.5269 -0.4485 C 0 0 0 0 0 0 -0.7737 1.0567 -0.2695 C 0 0 0 0 0 0 -0.9593 2.4518 -0.1729 C 0 0 0 0 0 0 -2.2585 2.9714 -0.0895 C 0 0 0 0 0 0 -2.5581 4.3491 -0.0909 C 0 0 0 0 0 0 -1.4425 5.2029 -0.0810 N 0 0 0 0 0 0 -1.3386 6.5985 -0.0947 C 0 0 0 0 0 0 0.0056 6.9493 -0.1076 C 0 0 0 0 0 0 0.6383 8.5889 -0.3187 S 0 0 0 0 0 0 2.0533 8.5087 -0.6906 O 0 0 0 0 0 0 -0.2486 9.3074 -1.2465 O 0 0 0 0 0 0 0.4946 9.4082 1.3143 C 0 0 0 0 0 0 1.0103 10.8500 1.2302 C 0 0 0 0 0 0 0.9100 11.5941 2.5675 C 0 0 0 0 0 0 -2.5826 7.4156 -0.0310 C 0 0 0 0 0 0 -3.5141 7.0541 0.6862 O 0 0 0 0 0 0 -2.6646 8.5063 -0.7981 N 0 0 0 0 0 0 -3.7275 9.3427 -0.8380 N 0 0 0 0 0 0 -3.5642 10.4337 -1.4932 C 0 0 0 0 0 0 -4.5968 11.4291 -1.6289 C 0 0 0 0 0 0 -4.3526 12.5565 -2.3262 C 0 0 0 0 0 0 -5.3035 13.6597 -2.5505 C 0 0 0 0 0 0 -6.6210 13.6439 -2.0360 C 0 0 0 0 0 0 -7.4967 14.7213 -2.2751 C 0 0 0 0 0 0 -7.0659 15.8272 -3.0311 C 0 0 0 0 0 0 -5.7573 15.8533 -3.5476 C 0 0 0 0 0 0 -4.8832 14.7751 -3.3075 C 0 0 0 0 0 0 3.3212 3.6475 4.7314 H 0 0 0 0 0 0 3.7443 2.3888 3.5683 H 0 0 0 0 0 0 5.0068 3.3605 4.3156 H 0 0 0 0 0 0 4.6122 4.1561 1.9882 H 0 0 0 0 0 0 4.1958 5.3989 3.1361 H 0 0 0 0 0 0 1.7620 4.8081 2.9137 H 0 0 0 0 0 0 2.1876 3.5287 1.7921 H 0 0 0 0 0 0 2.3028 3.3996 -0.5937 H 0 0 0 0 0 0 2.6057 0.9943 -0.7408 H 0 0 0 0 0 0 0.6578 -0.5411 -0.5359 H 0 0 0 0 0 0 -1.6205 0.3863 -0.2326 H 0 0 0 0 0 0 -3.0919 2.2836 -0.0821 H 0 0 0 0 0 0 -3.5646 4.7428 -0.0891 H 0 0 0 0 0 0 -0.5478 9.3737 1.6246 H 0 0 0 0 0 0 1.0868 8.8341 2.0256 H 0 0 0 0 0 0 2.0490 10.8400 0.8945 H 0 0 0 0 0 0 0.4515 11.3934 0.4668 H 0 0 0 0 0 0 -0.1224 11.6566 2.9125 H 0 0 0 0 0 0 1.4959 11.0969 3.3414 H 0 0 0 0 0 0 1.2886 12.6124 2.4721 H 0 0 0 0 0 0 -1.8287 8.8296 -1.2916 H 0 0 0 0 0 0 -2.6216 10.6761 -1.9896 H 0 0 0 0 0 0 -5.5492 11.2374 -1.1598 H 0 0 0 0 0 0 -3.3782 12.6957 -2.7755 H 0 0 0 0 0 0 -6.9800 12.8102 -1.4530 H 0 0 0 0 0 0 -8.5006 14.6977 -1.8769 H 0 0 0 0 0 0 -7.7377 16.6534 -3.2143 H 0 0 0 0 0 0 -5.4226 16.7004 -4.1285 H 0 0 0 0 0 0 -3.8819 14.8110 -3.7112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 17 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 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 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 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC02188318 > -44.7006 > 8.57461e-05 > 1 $$$$ ZINC02200130 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 4.1189 3.2318 0.4712 C 0 0 0 0 0 0 2.8839 4.0012 0.0277 C 0 0 0 0 0 0 2.9676 5.2481 -0.4802 C 0 0 0 0 0 0 1.7899 5.9674 -0.8972 C 0 0 0 0 0 0 0.5929 5.3749 -0.7735 C 0 0 0 0 0 0 0.4429 4.0673 -0.2476 N 0 0 0 0 0 0 1.5931 3.3283 0.1759 C 0 0 0 0 0 0 1.4597 2.1323 0.6596 N 0 0 0 0 0 0 0.2122 1.5332 0.7767 C 0 0 0 0 0 0 -0.9159 2.1815 0.3935 C 0 0 0 0 0 0 -0.8188 3.5387 -0.1615 C 0 0 0 0 0 0 -1.8240 4.1585 -0.5293 O 0 0 0 0 0 0 -2.2409 1.5790 0.4406 C 0 0 0 0 0 0 -2.6172 0.5082 -0.2904 C 0 0 0 0 0 0 -1.7418 -0.0955 -1.2452 C 0 0 0 0 0 0 -1.0842 -0.6074 -2.0510 N 0 0 0 0 0 0 -3.9502 -0.0631 -0.1127 C 0 0 0 0 0 0 -4.8445 0.4491 0.5605 O 0 0 0 0 0 0 -4.1304 -1.2481 -0.7138 N 0 0 0 0 0 0 -5.3129 -2.0842 -0.5720 C 0 0 0 0 0 0 -4.9608 -3.5356 -0.6501 C 0 0 0 0 0 0 -5.6646 -4.6830 -0.4107 C 0 0 0 0 0 0 -4.7699 -5.7631 -0.6495 C 0 0 0 0 0 0 -3.5846 -5.1970 -1.0232 C 0 0 0 0 0 0 -3.6831 -3.8399 -1.0283 O 0 0 0 0 0 0 0.2912 0.2673 1.3597 N 0 0 0 0 0 0 -0.5178 -0.1446 2.5065 C 0 0 0 0 0 0 -1.1640 -1.5220 2.2807 C 0 0 0 0 0 0 -0.1132 -2.5928 1.9245 C 0 0 0 0 0 0 0.7582 -2.0925 0.7573 C 0 0 0 0 0 0 1.3422 -0.6965 1.0301 C 0 0 0 0 0 0 -0.7463 -3.9595 1.5913 C 0 0 0 0 0 0 -1.6132 -4.5142 2.7075 C 0 0 0 0 0 0 -1.0157 -5.0932 3.8465 C 0 0 0 0 0 0 -1.8196 -5.6054 4.8835 C 0 0 0 0 0 0 -3.2231 -5.5414 4.7850 C 0 0 0 0 0 0 -3.8228 -4.9644 3.6490 C 0 0 0 0 0 0 -3.0194 -4.4516 2.6127 C 0 0 0 0 0 0 4.2144 2.3058 -0.0973 H 0 0 0 0 0 0 5.0284 3.8141 0.3240 H 0 0 0 0 0 0 4.0484 2.9761 1.5293 H 0 0 0 0 0 0 3.9328 5.7231 -0.5797 H 0 0 0 0 0 0 1.8695 6.9667 -1.3029 H 0 0 0 0 0 0 -0.3170 5.8776 -1.0740 H 0 0 0 0 0 0 -2.9512 2.0201 1.1257 H 0 0 0 0 0 0 -3.3774 -1.6702 -1.2400 H 0 0 0 0 0 0 -5.8163 -1.8906 0.3773 H 0 0 0 0 0 0 -6.0214 -1.8299 -1.3609 H 0 0 0 0 0 0 -6.6969 -4.7383 -0.0964 H 0 0 0 0 0 0 -4.9670 -6.8217 -0.5587 H 0 0 0 0 0 0 -2.6182 -5.5930 -1.3022 H 0 0 0 0 0 0 0.1275 -0.1814 3.3852 H 0 0 0 0 0 0 -1.2830 0.5986 2.7305 H 0 0 0 0 0 0 -1.9062 -1.4638 1.4880 H 0 0 0 0 0 0 -1.7073 -1.8093 3.1817 H 0 0 0 0 0 0 0.5347 -2.7219 2.7928 H 0 0 0 0 0 0 0.1685 -2.0630 -0.1579 H 0 0 0 0 0 0 1.5715 -2.7939 0.5688 H 0 0 0 0 0 0 1.8970 -0.3657 0.1508 H 0 0 0 0 0 0 2.0572 -0.7355 1.8528 H 0 0 0 0 0 0 -1.3448 -3.8795 0.6825 H 0 0 0 0 0 0 0.0354 -4.6876 1.3706 H 0 0 0 0 0 0 0.0603 -5.1448 3.9288 H 0 0 0 0 0 0 -1.3593 -6.0478 5.7550 H 0 0 0 0 0 0 -3.8395 -5.9346 5.5805 H 0 0 0 0 0 0 -4.8991 -4.9141 3.5711 H 0 0 0 0 0 0 -3.4877 -4.0079 1.7464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 26 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 45 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 3 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 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 25 1 0 0 0 21 22 2 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 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC02200130 > 29.7291 > 9.99408e-05 > 1 $$$$ ZINC02200721 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 8.2764 -10.7729 5.0061 C 0 0 0 0 0 0 8.3274 -9.4192 5.7164 C 0 0 0 0 0 0 8.6994 -8.4309 4.7670 O 0 0 0 0 0 0 8.8443 -7.1310 5.1984 C 0 0 0 0 0 0 9.2768 -6.1902 4.2428 C 0 0 0 0 0 0 9.4660 -4.8403 4.5933 C 0 0 0 0 0 0 9.2176 -4.4155 5.9138 C 0 0 0 0 0 0 8.7740 -5.3443 6.8769 C 0 0 0 0 0 0 8.5891 -6.6948 6.5228 C 0 0 0 0 0 0 9.4494 -3.0722 6.2791 N 0 0 0 0 0 0 10.4543 -2.5971 7.0350 C 0 0 0 0 0 0 10.3674 -1.2702 7.1805 N 0 0 0 0 0 0 9.2419 -0.8797 6.4624 N 0 0 0 0 0 0 8.7267 -1.9965 5.9351 C 0 0 0 0 0 0 7.2779 -2.0817 4.9315 S 0 0 0 0 0 0 6.8978 -0.2975 4.8250 C 0 0 0 0 0 0 5.6672 0.0470 3.9849 C 0 0 0 0 0 0 5.3980 1.2281 3.7838 O 0 0 0 0 0 0 4.9556 -0.9904 3.5092 N 0 0 0 0 0 0 3.7829 -1.0105 2.7050 C 0 0 0 0 0 0 2.9475 0.1254 2.4964 C 0 0 0 0 0 0 1.7862 0.0350 1.6955 C 0 0 0 0 0 0 1.4804 -1.2066 1.1196 C 0 0 0 0 0 0 2.2778 -2.3121 1.3229 C 0 0 0 0 0 0 3.4360 -2.2505 2.1135 C 0 0 0 0 0 0 1.7569 -3.3767 0.6614 O 0 0 0 0 0 0 0.5972 -2.9029 0.0255 C 0 0 0 0 0 0 0.4332 -1.5403 0.3241 O 0 0 0 0 0 0 11.5222 -3.4520 7.6487 C 0 0 0 0 0 0 12.0392 -4.2940 6.6254 O 0 0 0 0 0 0 12.7611 -5.3960 7.0176 C 0 0 0 0 0 0 13.4317 -5.4969 8.2607 C 0 0 0 0 0 0 14.1466 -6.6651 8.5895 C 0 0 0 0 0 0 14.2014 -7.7429 7.6831 C 0 0 0 0 0 0 13.5435 -7.6424 6.4412 C 0 0 0 0 0 0 12.8318 -6.4731 6.1128 C 0 0 0 0 0 0 14.9731 -8.9974 8.0362 C 0 0 0 0 0 0 7.5494 -10.7595 4.1939 H 0 0 0 0 0 0 9.2479 -11.0269 4.5817 H 0 0 0 0 0 0 7.9936 -11.5669 5.6972 H 0 0 0 0 0 0 9.0536 -9.4593 6.5300 H 0 0 0 0 0 0 7.3485 -9.1905 6.1405 H 0 0 0 0 0 0 9.4738 -6.5130 3.2310 H 0 0 0 0 0 0 9.8140 -4.1377 3.8499 H 0 0 0 0 0 0 8.5818 -5.0280 7.8916 H 0 0 0 0 0 0 8.2543 -7.3780 7.2878 H 0 0 0 0 0 0 7.7560 0.2267 4.4027 H 0 0 0 0 0 0 6.7452 0.0989 5.8294 H 0 0 0 0 0 0 5.3600 -1.8882 3.7350 H 0 0 0 0 0 0 3.1721 1.0804 2.9464 H 0 0 0 0 0 0 1.1518 0.8934 1.5332 H 0 0 0 0 0 0 4.0389 -3.1353 2.2527 H 0 0 0 0 0 0 -0.2697 -3.4618 0.3799 H 0 0 0 0 0 0 0.6927 -3.0314 -1.0534 H 0 0 0 0 0 0 12.3097 -2.8163 8.0557 H 0 0 0 0 0 0 11.0820 -4.0291 8.4634 H 0 0 0 0 0 0 13.4207 -4.6863 8.9732 H 0 0 0 0 0 0 14.6568 -6.7276 9.5399 H 0 0 0 0 0 0 13.5811 -8.4583 5.7340 H 0 0 0 0 0 0 12.3253 -6.4044 5.1609 H 0 0 0 0 0 0 16.0077 -8.9082 7.7040 H 0 0 0 0 0 0 14.9712 -9.1667 9.1134 H 0 0 0 0 0 0 14.5332 -9.8731 7.5581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 14 1 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 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 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 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 52 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC02200721 > 23.0733 > 9.88799e-05 > 1 $$$$ ZINC02206054 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.2234 -17.5416 -8.0945 C 0 0 0 0 0 0 -0.8384 -17.5775 -6.7289 O 0 0 0 0 0 0 -0.3710 -16.4187 -6.1445 C 0 0 0 0 0 0 -0.2751 -15.1807 -6.8272 C 0 0 0 0 0 0 0.2081 -14.0359 -6.1681 C 0 0 0 0 0 0 0.5981 -14.1058 -4.8155 C 0 0 0 0 0 0 0.5126 -15.3380 -4.1365 C 0 0 0 0 0 0 0.0300 -16.4986 -4.7906 C 0 0 0 0 0 0 -0.0804 -17.7287 -4.1758 O 0 0 0 0 0 0 0.4015 -17.8679 -2.8477 C 0 0 0 0 0 0 1.0867 -12.9250 -4.1029 C 0 0 0 0 0 0 2.1438 -12.9614 -3.2801 N 0 0 0 0 0 0 2.3072 -11.6768 -2.7804 N 0 0 0 0 0 0 1.3325 -10.9431 -3.3224 C 0 0 0 0 0 0 0.5678 -11.6821 -4.1410 N 0 0 0 0 0 0 -0.5732 -11.2504 -4.8529 C 0 0 0 0 0 0 -1.8479 -11.7541 -4.5152 C 0 0 0 0 0 0 -2.9837 -11.3370 -5.2358 C 0 0 0 0 0 0 -2.8494 -10.4164 -6.2933 C 0 0 0 0 0 0 -1.5785 -9.9121 -6.6318 C 0 0 0 0 0 0 -0.4407 -10.3286 -5.9140 C 0 0 0 0 0 0 1.0473 -9.2307 -3.0004 S 0 0 0 0 0 0 2.5022 -8.8891 -1.9482 C 0 0 0 0 0 0 2.6213 -7.4419 -1.4698 C 0 0 0 0 0 0 3.6499 -7.0732 -0.9065 O 0 0 0 0 0 0 1.5716 -6.6354 -1.6899 N 0 0 0 0 0 0 1.5148 -5.3321 -1.3257 N 0 0 0 0 0 0 0.4410 -4.6876 -1.6130 C 0 0 0 0 0 0 0.2649 -3.2686 -1.2680 C 0 0 0 0 0 0 1.2769 -2.5334 -0.6041 C 0 0 0 0 0 0 1.0788 -1.1762 -0.2798 C 0 0 0 0 0 0 -0.1326 -0.5477 -0.6174 C 0 0 0 0 0 0 -1.1321 -1.2638 -1.2981 C 0 0 0 0 0 0 -0.9424 -2.6217 -1.6135 C 0 0 0 0 0 0 -2.2698 -0.6131 -1.6711 O 0 0 0 0 0 0 -0.3679 0.7483 -0.2685 O 0 0 0 0 0 0 -2.0535 -16.8529 -8.2569 H 0 0 0 0 0 0 -0.3877 -17.2620 -8.7374 H 0 0 0 0 0 0 -1.5550 -18.5340 -8.3994 H 0 0 0 0 0 0 -0.5661 -15.0826 -7.8613 H 0 0 0 0 0 0 0.2797 -13.1042 -6.7095 H 0 0 0 0 0 0 0.8247 -15.3654 -3.1035 H 0 0 0 0 0 0 1.4619 -17.6211 -2.7791 H 0 0 0 0 0 0 -0.1620 -17.2449 -2.1519 H 0 0 0 0 0 0 0.2839 -18.9039 -2.5303 H 0 0 0 0 0 0 -1.9592 -12.4634 -3.7071 H 0 0 0 0 0 0 -3.9588 -11.7247 -4.9774 H 0 0 0 0 0 0 -3.7223 -10.0969 -6.8452 H 0 0 0 0 0 0 -1.4766 -9.2054 -7.4430 H 0 0 0 0 0 0 0.5314 -9.9381 -6.1802 H 0 0 0 0 0 0 3.4095 -9.1413 -2.4983 H 0 0 0 0 0 0 2.4724 -9.5337 -1.0692 H 0 0 0 0 0 0 0.7671 -7.0150 -2.1685 H 0 0 0 0 0 0 -0.3789 -5.1902 -2.1292 H 0 0 0 0 0 0 2.2104 -3.0079 -0.3336 H 0 0 0 0 0 0 1.8504 -0.6256 0.2384 H 0 0 0 0 0 0 -1.7239 -3.1570 -2.1328 H 0 0 0 0 0 0 -2.0818 0.2998 -1.8376 H 0 0 0 0 0 0 -1.2542 0.8579 0.0442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 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 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 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 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC02206054 > 13.6299 > 0.000118753 > 1 $$$$ ZINC02207115 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -5.2901 -12.7529 0.7319 C 0 0 0 0 0 0 -5.0446 -11.4146 1.1302 O 0 0 0 0 0 0 -4.0152 -10.7995 0.3755 C 0 0 0 0 0 0 -3.8298 -9.3667 0.8875 C 0 0 0 0 0 0 -2.7331 -8.6086 0.1262 C 0 0 0 0 0 0 -2.5838 -7.2517 0.6378 N 0 0 0 0 0 0 -1.7330 -6.3516 0.1171 C 0 0 0 0 0 0 -1.0229 -6.6378 -0.8477 O 0 0 0 0 0 0 -1.7497 -5.0440 0.7682 C 0 0 0 0 0 0 -0.8513 -4.1036 0.4084 C 0 0 0 0 0 0 -0.8305 -2.7446 0.9275 C 0 0 0 0 0 0 -1.6789 -1.7724 0.5017 C 0 0 0 0 0 0 -1.6312 -0.4940 1.0507 N 0 0 0 0 0 0 -0.7763 -0.1930 1.9755 C 0 0 0 0 0 0 -0.6890 1.1299 2.5710 C 0 0 0 0 0 0 0.2094 1.4178 3.5330 C 0 0 0 0 0 0 1.1273 0.4127 4.0121 C 0 0 0 0 0 0 1.0710 -0.8199 3.4821 C 0 0 0 0 0 0 0.1432 -1.1696 2.4685 N 0 0 0 0 0 0 0.1453 -2.4519 1.9870 C 0 0 0 0 0 0 0.9131 -3.3212 2.4176 O 0 0 0 0 0 0 -2.6087 -1.8693 -0.5433 N 0 0 0 0 0 0 -3.9026 -1.1824 -0.5294 C 0 0 0 0 0 0 -5.0867 -2.1315 -0.5544 C 0 0 0 0 0 0 -5.8195 -2.3370 -1.7426 C 0 0 0 0 0 0 -6.9020 -3.2387 -1.7579 C 0 0 0 0 0 0 -7.2554 -3.9363 -0.5862 C 0 0 0 0 0 0 -6.5289 -3.7284 0.6022 C 0 0 0 0 0 0 -5.4493 -2.8248 0.6172 C 0 0 0 0 0 0 -2.3510 -2.5891 -1.7964 C 0 0 0 0 0 0 -1.0026 -2.3104 -2.4435 C 0 0 0 0 0 0 -0.4813 -0.9991 -2.4867 C 0 0 0 0 0 0 0.7695 -0.7524 -3.0851 C 0 0 0 0 0 0 1.5027 -1.8152 -3.6473 C 0 0 0 0 0 0 0.9841 -3.1240 -3.6115 C 0 0 0 0 0 0 -0.2670 -3.3707 -3.0136 C 0 0 0 0 0 0 -2.7244 -4.8001 1.7823 C 0 0 0 0 0 0 -3.4968 -4.6666 2.6358 N 0 0 0 0 0 0 -4.4026 -13.3735 0.8624 H 0 0 0 0 0 0 -6.0879 -13.1762 1.3423 H 0 0 0 0 0 0 -5.6030 -12.8039 -0.3118 H 0 0 0 0 0 0 -4.2800 -10.7906 -0.6832 H 0 0 0 0 0 0 -3.0851 -11.3607 0.4808 H 0 0 0 0 0 0 -3.5885 -9.3990 1.9508 H 0 0 0 0 0 0 -4.7775 -8.8336 0.7994 H 0 0 0 0 0 0 -2.9745 -8.5695 -0.9380 H 0 0 0 0 0 0 -1.7797 -9.1327 0.2160 H 0 0 0 0 0 0 -3.1578 -6.9933 1.4285 H 0 0 0 0 0 0 -0.1005 -4.3489 -0.3292 H 0 0 0 0 0 0 -1.3525 1.9184 2.2491 H 0 0 0 0 0 0 0.2433 2.4134 3.9517 H 0 0 0 0 0 0 1.8480 0.6466 4.7839 H 0 0 0 0 0 0 1.7393 -1.6057 3.8085 H 0 0 0 0 0 0 -4.0084 -0.5583 0.3582 H 0 0 0 0 0 0 -3.9561 -0.4995 -1.3781 H 0 0 0 0 0 0 -5.5528 -1.8080 -2.6461 H 0 0 0 0 0 0 -7.4615 -3.3963 -2.6686 H 0 0 0 0 0 0 -8.0850 -4.6283 -0.5974 H 0 0 0 0 0 0 -6.7964 -4.2596 1.5046 H 0 0 0 0 0 0 -4.8947 -2.6645 1.5309 H 0 0 0 0 0 0 -2.4732 -3.6590 -1.6307 H 0 0 0 0 0 0 -3.1040 -2.3285 -2.5404 H 0 0 0 0 0 0 -1.0376 -0.1831 -2.0476 H 0 0 0 0 0 0 1.1673 0.2516 -3.1097 H 0 0 0 0 0 0 2.4634 -1.6273 -4.1043 H 0 0 0 0 0 0 1.5470 -3.9409 -4.0398 H 0 0 0 0 0 0 -0.6530 -4.3805 -2.9842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 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 11 1 0 0 0 10 49 1 0 0 0 11 20 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 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 67 1 0 0 0 37 38 3 0 0 0 M END > ZINC02207115 > 45.1013 > 7.57324e-05 > 1 $$$$ ZINC02210145 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 3.1569 1.5533 2.2085 C 0 0 0 0 0 0 3.6655 0.6898 3.2145 O 0 0 0 0 0 0 3.3455 -0.6506 3.1490 C 0 0 0 0 0 0 2.3821 -1.1823 2.2605 C 0 0 0 0 0 0 2.1166 -2.5671 2.2302 C 0 0 0 0 0 0 2.7978 -3.4249 3.1174 C 0 0 0 0 0 0 3.7539 -2.9136 4.0273 C 0 0 0 0 0 0 4.0190 -1.5248 4.0309 C 0 0 0 0 0 0 4.9594 -1.0139 4.8869 O 0 0 0 0 0 0 4.4456 -0.7416 6.1793 C 0 0 0 0 0 0 4.4576 -3.6967 4.9194 O 0 0 0 0 0 0 4.1832 -5.0891 4.9597 C 0 0 0 0 0 0 1.1510 -3.1309 1.2863 C 0 0 0 0 0 0 0.2944 -4.1050 1.6227 N 0 0 0 0 0 0 -0.4505 -4.3940 0.4880 N 0 0 0 0 0 0 0.0067 -3.5848 -0.4701 C 0 0 0 0 0 0 0.9892 -2.7952 -0.0093 N 0 0 0 0 0 0 1.7257 -1.8418 -0.7474 C 0 0 0 0 0 0 1.0940 -0.6721 -1.2234 C 0 0 0 0 0 0 1.8375 0.2924 -1.9307 C 0 0 0 0 0 0 3.2123 0.0923 -2.1622 C 0 0 0 0 0 0 3.8443 -1.0740 -1.6889 C 0 0 0 0 0 0 3.1031 -2.0414 -0.9833 C 0 0 0 0 0 0 -0.5716 -3.5529 -2.1378 S 0 0 0 0 0 0 -1.8870 -4.8146 -2.0116 C 0 0 0 0 0 0 -2.6499 -5.0731 -3.3107 C 0 0 0 0 0 0 -3.6355 -5.8086 -3.3157 O 0 0 0 0 0 0 -2.2093 -4.4811 -4.4269 N 0 0 0 0 0 0 -2.8451 -4.6884 -5.6461 N 0 0 0 0 0 0 -2.2718 -4.3477 -6.8622 C 0 0 0 0 0 0 -1.0644 -3.7650 -6.9871 C 0 0 0 0 0 0 -3.0623 -4.7313 -8.0481 C 0 0 0 0 0 0 -2.4599 -5.5089 -9.0616 C 0 0 0 0 0 0 -3.1889 -5.8929 -10.2040 C 0 0 0 0 0 0 -4.5319 -5.4971 -10.3465 C 0 0 0 0 0 0 -5.1414 -4.7144 -9.3483 C 0 0 0 0 0 0 -4.4126 -4.3291 -8.2071 C 0 0 0 0 0 0 -5.0224 -3.5514 -7.2668 O 0 0 0 0 0 0 3.4258 1.2077 1.2089 H 0 0 0 0 0 0 2.0729 1.6501 2.2788 H 0 0 0 0 0 0 3.5846 2.5473 2.3392 H 0 0 0 0 0 0 1.8341 -0.5379 1.5925 H 0 0 0 0 0 0 2.5689 -4.4791 3.0772 H 0 0 0 0 0 0 4.0834 -1.6487 6.6649 H 0 0 0 0 0 0 5.2329 -0.3191 6.8032 H 0 0 0 0 0 0 3.6291 -0.0195 6.1337 H 0 0 0 0 0 0 3.1411 -5.2837 5.2171 H 0 0 0 0 0 0 4.4180 -5.5695 4.0090 H 0 0 0 0 0 0 4.8034 -5.5550 5.7254 H 0 0 0 0 0 0 0.0401 -0.5096 -1.0465 H 0 0 0 0 0 0 1.3531 1.1868 -2.2960 H 0 0 0 0 0 0 3.7830 0.8334 -2.7043 H 0 0 0 0 0 0 4.8997 -1.2261 -1.8654 H 0 0 0 0 0 0 3.5980 -2.9304 -0.6184 H 0 0 0 0 0 0 -1.4515 -5.7582 -1.6814 H 0 0 0 0 0 0 -2.6050 -4.5098 -1.2493 H 0 0 0 0 0 0 -1.4009 -3.8751 -4.4279 H 0 0 0 0 0 0 -3.6368 -5.3291 -5.6115 H 0 0 0 0 0 0 -0.6613 -3.5400 -7.9645 H 0 0 0 0 0 0 -0.4537 -3.4985 -6.1383 H 0 0 0 0 0 0 -1.4319 -5.8239 -8.9577 H 0 0 0 0 0 0 -2.7181 -6.4930 -10.9694 H 0 0 0 0 0 0 -5.0948 -5.7898 -11.2208 H 0 0 0 0 0 0 -6.1701 -4.4033 -9.4589 H 0 0 0 0 0 0 -4.4130 -3.3236 -6.5772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 49 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 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 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 38 65 1 0 0 0 M END > ZINC02210145 > 24.272 > 5.8676e-05 > 1 $$$$ ZINC02212144 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 0.0164 2.6441 0.9820 C 0 0 0 0 0 0 0.9197 1.5298 0.4754 C 0 0 0 0 0 0 2.0588 1.6659 -0.2439 C 0 0 0 0 0 0 2.9272 0.4553 -0.6286 C 0 0 1 0 0 0 3.5198 0.5485 -2.0318 C 0 0 0 0 0 0 2.8341 0.5490 -3.2613 C 0 0 0 0 0 0 3.5938 0.6575 -4.4472 C 0 0 0 0 0 0 5.0048 0.7641 -4.3932 C 0 0 0 0 0 0 5.6806 0.7622 -3.1527 C 0 0 0 0 0 0 4.9052 0.6493 -1.9840 C 0 0 0 0 0 0 5.3194 0.6194 -0.6449 N 0 0 0 0 0 0 4.2546 0.4928 0.1682 C 0 0 0 0 0 0 4.3026 0.4289 1.3980 O 0 0 0 0 0 0 6.7031 0.7429 -0.1966 C 0 0 0 0 0 0 7.0165 2.1678 0.2653 C 0 0 0 0 0 0 6.2779 3.1250 0.0258 O 0 0 0 0 0 0 8.1760 2.2385 0.9261 O 0 0 0 0 0 0 8.5984 3.4907 1.4395 C 0 0 0 0 0 0 9.9222 3.3889 2.1724 C 0 0 0 0 0 0 10.0830 4.0059 3.4305 C 0 0 0 0 0 0 11.3173 3.9267 4.1054 C 0 0 0 0 0 0 12.3962 3.2343 3.5222 C 0 0 0 0 0 0 12.2415 2.6222 2.2632 C 0 0 0 0 0 0 11.0073 2.7016 1.5885 C 0 0 0 0 0 0 2.1437 -0.8511 -0.3736 C 0 0 0 0 0 0 0.9773 -0.8509 0.3312 C 0 0 0 0 0 0 0.4119 0.3015 0.8117 O 0 0 0 0 0 0 0.1997 -1.9421 0.6752 N 0 0 0 0 0 0 2.7419 -2.1108 -0.9333 C 0 0 0 0 0 0 3.9535 -2.3147 -1.0361 O 0 0 0 0 0 0 1.8213 -3.0219 -1.3179 O 0 0 0 0 0 0 2.2548 -4.2389 -1.9013 C 0 0 0 0 0 0 2.6092 3.0200 -0.5230 C 0 0 0 0 0 0 2.8766 3.4401 -1.6490 O 0 0 0 0 0 0 2.7747 3.7377 0.6082 O 0 0 0 0 0 0 3.4168 5.0039 0.5790 C 0 0 0 0 0 0 2.3692 6.1077 0.3727 C 0 0 0 0 0 0 4.1700 5.1686 1.9043 C 0 0 0 0 0 0 -0.9519 2.2461 1.2861 H 0 0 0 0 0 0 0.4656 3.1330 1.8468 H 0 0 0 0 0 0 -0.1575 3.3925 0.2083 H 0 0 0 0 0 0 1.7567 0.4794 -3.2971 H 0 0 0 0 0 0 3.0924 0.6676 -5.4040 H 0 0 0 0 0 0 5.5698 0.8529 -5.3095 H 0 0 0 0 0 0 6.7560 0.8487 -3.1139 H 0 0 0 0 0 0 6.8717 0.0570 0.6341 H 0 0 0 0 0 0 7.3901 0.4588 -0.9915 H 0 0 0 0 0 0 8.7050 4.2065 0.6231 H 0 0 0 0 0 0 7.8370 3.8821 2.1161 H 0 0 0 0 0 0 9.2595 4.5393 3.8831 H 0 0 0 0 0 0 11.4363 4.3971 5.0708 H 0 0 0 0 0 0 13.3426 3.1729 4.0402 H 0 0 0 0 0 0 13.0689 2.0915 1.8148 H 0 0 0 0 0 0 10.8911 2.2313 0.6226 H 0 0 0 0 0 0 -0.6977 -1.8156 1.1209 H 0 0 0 0 0 0 0.3587 -2.8423 0.2416 H 0 0 0 0 0 0 1.3946 -4.8549 -2.1624 H 0 0 0 0 0 0 2.8279 -4.0504 -2.8103 H 0 0 0 0 0 0 2.8802 -4.8016 -1.2069 H 0 0 0 0 0 0 4.1466 5.0381 -0.2322 H 0 0 0 0 0 0 2.8353 7.0929 0.3677 H 0 0 0 0 0 0 1.8547 5.9835 -0.5807 H 0 0 0 0 0 0 1.6177 6.0937 1.1623 H 0 0 0 0 0 0 4.9002 4.3697 2.0357 H 0 0 0 0 0 0 4.7077 6.1161 1.9349 H 0 0 0 0 0 0 3.4887 5.1378 2.7548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 27 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 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 44 1 0 0 0 9 10 1 0 0 0 9 45 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 46 1 0 0 0 14 47 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 48 1 0 0 0 18 49 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 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 54 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 28 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC02212144 > 4_S_12_3_25_5 > 21.1251 > 7.37309e-05 > 1 > 4_S_12_3_25_5 $$$$ ZINC02212347 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -0.1737 0.0835 0.5009 C 0 0 0 0 0 0 -0.1639 1.5860 0.3068 C 0 0 0 0 0 0 -1.3754 2.2826 0.1313 C 0 0 0 0 0 0 -1.3704 3.6808 -0.0463 C 0 0 0 0 0 0 -0.1473 4.3858 -0.0460 C 0 0 0 0 0 0 1.0748 3.6933 0.1337 C 0 0 0 0 0 0 1.0543 2.2943 0.3078 C 0 0 0 0 0 0 2.3554 4.3864 0.1334 C 0 0 0 0 0 0 2.9683 5.2036 1.0360 C 0 0 0 0 0 0 4.1859 5.5528 0.4589 C 0 0 0 0 0 0 4.3833 5.0191 -0.7388 N 0 0 0 0 0 0 3.2442 4.2979 -0.9254 N 0 0 0 0 0 0 3.0791 3.7698 -1.7736 H 0 0 0 0 0 0 4.8929 6.4520 1.4136 C 0 0 0 0 0 0 5.9977 6.9674 1.2422 O 0 0 0 0 0 0 4.0791 6.5804 2.4913 N 0 0 0 0 0 0 2.8025 5.8340 2.3759 C 0 0 1 0 0 0 2.7526 5.0851 3.1677 H 0 0 0 0 0 0 1.5544 6.7074 2.3898 C 0 0 0 0 0 0 1.5262 7.9582 1.7344 C 0 0 0 0 0 0 0.3501 8.7329 1.7279 C 0 0 0 0 0 0 -0.8201 8.2672 2.3771 C 0 0 0 0 0 0 -0.7820 7.0205 3.0308 C 0 0 0 0 0 0 0.3914 6.2434 3.0365 C 0 0 0 0 0 0 -2.0136 8.9532 2.4175 O 0 0 0 0 0 0 -2.1256 10.1582 1.6703 C 0 0 0 0 0 0 -3.5090 10.7747 1.7790 C 0 0 0 0 0 0 -3.9970 11.5957 0.7403 C 0 0 0 0 0 0 -5.2718 12.1872 0.8422 C 0 0 0 0 0 0 -6.0622 11.9649 1.9864 C 0 0 0 0 0 0 -5.5764 11.1529 3.0295 C 0 0 0 0 0 0 -4.3018 10.5618 2.9272 C 0 0 0 0 0 0 4.3926 7.3482 3.6966 C 0 0 0 0 0 0 5.0224 6.4611 4.7832 C 0 0 0 0 0 0 5.3815 7.2484 6.0487 C 0 0 0 0 0 0 5.8985 6.3536 7.0092 O 0 0 0 0 0 0 -0.1634 5.7402 -0.2268 O 0 0 0 0 0 0 -2.6787 4.4270 -0.2304 C 0 0 0 0 0 0 -0.3217 -0.1591 1.5534 H 0 0 0 0 0 0 -0.9784 -0.3764 -0.0737 H 0 0 0 0 0 0 0.7671 -0.3612 0.1749 H 0 0 0 0 0 0 -2.3119 1.7433 0.1339 H 0 0 0 0 0 0 1.9863 1.7655 0.4473 H 0 0 0 0 0 0 2.4023 8.3297 1.2225 H 0 0 0 0 0 0 0.3708 9.6809 1.2127 H 0 0 0 0 0 0 -1.6707 6.6524 3.5224 H 0 0 0 0 0 0 0.3859 5.2821 3.5299 H 0 0 0 0 0 0 -1.4049 10.8927 2.0325 H 0 0 0 0 0 0 -1.9101 9.9604 0.6188 H 0 0 0 0 0 0 -3.3952 11.7724 -0.1393 H 0 0 0 0 0 0 -5.6430 12.8118 0.0427 H 0 0 0 0 0 0 -7.0400 12.4180 2.0648 H 0 0 0 0 0 0 -6.1805 10.9829 3.9089 H 0 0 0 0 0 0 -3.9328 9.9415 3.7315 H 0 0 0 0 0 0 5.0698 8.1662 3.4435 H 0 0 0 0 0 0 3.4824 7.8135 4.0763 H 0 0 0 0 0 0 4.3342 5.6562 5.0450 H 0 0 0 0 0 0 5.9220 5.9828 4.3915 H 0 0 0 0 0 0 6.1248 8.0159 5.8264 H 0 0 0 0 0 0 4.5021 7.7487 6.4572 H 0 0 0 0 0 0 6.1670 6.8406 7.7751 H 0 0 0 0 0 0 0.6150 6.1640 0.1076 H 0 0 0 0 0 0 -2.6898 4.9293 -1.1980 H 0 0 0 0 0 0 -3.5375 3.7581 -0.1809 H 0 0 0 0 0 0 -2.7896 5.1852 0.5457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 38 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 43 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 17 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 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 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 25 1 0 0 0 23 24 1 0 0 0 23 46 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 27 32 2 0 0 0 27 28 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 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC02212347 > 17_S_16_9_19_18 > 59.9699 > 7.55797e-05 > 1 > 17_S_16_9_19_18 $$$$ ZINC02212347 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 0.0725 -0.0938 0.1006 C 0 0 0 0 0 0 -0.0113 1.4184 0.0924 C 0 0 0 0 0 0 -1.2654 2.0582 0.1002 C 0 0 0 0 0 0 -1.3440 3.4652 0.0826 C 0 0 0 0 0 0 -0.1630 4.2406 0.0653 C 0 0 0 0 0 0 1.1040 3.6022 0.0718 C 0 0 0 0 0 0 1.1652 2.1930 0.0779 C 0 0 0 0 0 0 2.3687 4.3409 0.0674 C 0 0 0 0 0 0 2.9166 5.2212 1.0464 C 0 0 0 0 0 0 4.1013 5.5599 0.5516 C 0 0 0 0 0 0 4.3194 4.9665 -0.6559 N 0 0 0 0 0 0 3.2354 4.1951 -0.9544 N 0 0 0 0 0 0 5.1425 5.0465 -1.2397 H 0 0 0 0 0 0 4.8208 6.4331 1.4542 C 0 0 0 0 0 0 5.9365 6.9127 1.2608 O 0 0 0 0 0 0 4.0058 6.5821 2.5281 N 0 0 0 0 0 0 2.7166 5.8467 2.3886 C 0 0 1 0 0 0 2.6436 5.0933 3.1745 H 0 0 0 0 0 0 1.4895 6.7482 2.3959 C 0 0 0 0 0 0 1.4697 7.9637 1.6770 C 0 0 0 0 0 0 0.3187 8.7753 1.6807 C 0 0 0 0 0 0 -0.8336 8.3835 2.4062 C 0 0 0 0 0 0 -0.8038 7.1717 3.1229 C 0 0 0 0 0 0 0.3440 6.3571 3.1178 C 0 0 0 0 0 0 -2.0011 9.1119 2.4658 O 0 0 0 0 0 0 -2.1139 10.2749 1.6549 C 0 0 0 0 0 0 -3.4695 10.9442 1.7956 C 0 0 0 0 0 0 -3.9826 11.7236 0.7372 C 0 0 0 0 0 0 -5.2309 12.3639 0.8672 C 0 0 0 0 0 0 -5.9695 12.2324 2.0591 C 0 0 0 0 0 0 -5.4583 11.4622 3.1215 C 0 0 0 0 0 0 -4.2101 10.8222 2.9911 C 0 0 0 0 0 0 4.3169 7.3512 3.7320 C 0 0 0 0 0 0 4.9523 6.4666 4.8171 C 0 0 0 0 0 0 5.2955 7.2510 6.0888 C 0 0 0 0 0 0 5.8382 6.3596 7.0380 O 0 0 0 0 0 0 -0.2833 5.6021 0.0276 O 0 0 0 0 0 0 -2.7005 4.1452 0.0807 C 0 0 0 0 0 0 0.0767 -0.4651 1.1255 H 0 0 0 0 0 0 -0.7782 -0.5328 -0.4215 H 0 0 0 0 0 0 0.9821 -0.4362 -0.3937 H 0 0 0 0 0 0 -2.1701 1.4679 0.1122 H 0 0 0 0 0 0 2.1323 1.7111 0.0673 H 0 0 0 0 0 0 2.3337 8.2806 1.1110 H 0 0 0 0 0 0 0.3443 9.6944 1.1158 H 0 0 0 0 0 0 -1.6797 6.8591 3.6725 H 0 0 0 0 0 0 0.3312 5.4241 3.6628 H 0 0 0 0 0 0 -1.3531 11.0040 1.9368 H 0 0 0 0 0 0 -1.9590 10.0095 0.6076 H 0 0 0 0 0 0 -3.4207 11.8302 -0.1793 H 0 0 0 0 0 0 -5.6219 12.9559 0.0524 H 0 0 0 0 0 0 -6.9273 12.7225 2.1589 H 0 0 0 0 0 0 -6.0227 11.3613 4.0371 H 0 0 0 0 0 0 -3.8216 10.2338 3.8101 H 0 0 0 0 0 0 4.9902 8.1716 3.4765 H 0 0 0 0 0 0 3.4046 7.8119 4.1125 H 0 0 0 0 0 0 4.2728 5.6517 5.0712 H 0 0 0 0 0 0 5.8594 6.0014 4.4272 H 0 0 0 0 0 0 6.0187 8.0391 5.8728 H 0 0 0 0 0 0 4.4047 7.7247 6.5045 H 0 0 0 0 0 0 6.0758 6.8411 7.8174 H 0 0 0 0 0 0 0.5056 6.0653 0.2666 H 0 0 0 0 0 0 -2.8197 4.7361 -0.8277 H 0 0 0 0 0 0 -3.5155 3.4236 0.1303 H 0 0 0 0 0 0 -2.7843 4.8168 0.9356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 38 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 43 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 17 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 33 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 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 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 27 32 2 0 0 0 27 28 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 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC02212347 > 17_S_16_9_19_18 > 55.2011 > 0.000104405 > 1 > 17_S_16_9_19_18 $$$$ ZINC02212351 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 2.4882 6.6717 4.7735 C 0 0 0 0 0 0 1.9882 5.5644 5.6785 C 0 0 0 0 0 0 0.7728 5.7157 6.3739 C 0 0 0 0 0 0 0.2982 4.6822 7.2063 C 0 0 0 0 0 0 1.0442 3.4915 7.3423 C 0 0 0 0 0 0 2.2619 3.3257 6.6380 C 0 0 0 0 0 0 2.7260 4.3715 5.8130 C 0 0 0 0 0 0 3.0269 2.0874 6.7259 C 0 0 0 0 0 0 2.6777 0.7824 6.5453 C 0 0 0 0 0 0 3.8485 0.0510 6.7114 C 0 0 0 0 0 0 4.9010 0.7944 7.0270 N 0 0 0 0 0 0 4.3802 2.0526 7.0235 N 0 0 0 0 0 0 4.9503 2.8655 7.2219 H 0 0 0 0 0 0 3.5170 -1.3816 6.4684 C 0 0 0 0 0 0 4.2932 -2.3313 6.5727 O 0 0 0 0 0 0 2.1966 -1.4238 6.1551 N 0 0 0 0 0 0 1.5349 -0.0950 6.1663 C 0 0 2 0 0 0 0.7555 -0.0937 6.9296 H 0 0 0 0 0 0 0.9594 0.3598 4.8309 C 0 0 0 0 0 0 -0.2241 1.1254 4.8132 C 0 0 0 0 0 0 -0.7563 1.5830 3.5931 C 0 0 0 0 0 0 -0.1190 1.2911 2.3716 C 0 0 0 0 0 0 1.0773 0.5322 2.3917 C 0 0 0 0 0 0 1.6138 0.0785 3.6121 C 0 0 0 0 0 0 -0.7127 1.7787 1.2282 O 0 0 0 0 0 0 -0.0983 1.4992 -0.0239 C 0 0 0 0 0 0 -0.8719 2.0882 -1.1905 C 0 0 0 0 0 0 -2.2570 2.3387 -1.0831 C 0 0 0 0 0 0 -2.9697 2.8683 -2.1769 C 0 0 0 0 0 0 -2.3021 3.1444 -3.3857 C 0 0 0 0 0 0 -0.9221 2.8884 -3.5009 C 0 0 0 0 0 0 -0.2097 2.3589 -2.4067 C 0 0 0 0 0 0 1.4156 -2.6510 5.9840 C 0 0 0 0 0 0 1.6398 -3.3125 4.6118 C 0 0 0 0 0 0 0.8770 -4.6343 4.4660 C 0 0 0 0 0 0 1.1008 -5.1525 3.1727 O 0 0 0 0 0 0 0.5867 2.5057 8.1722 O 0 0 0 0 0 0 -1.0107 4.8532 7.9540 C 0 0 0 0 0 0 2.0791 6.5495 3.7702 H 0 0 0 0 0 0 2.1858 7.6492 5.1506 H 0 0 0 0 0 0 3.5763 6.6606 4.7043 H 0 0 0 0 0 0 0.2013 6.6264 6.2656 H 0 0 0 0 0 0 3.6446 4.2434 5.2591 H 0 0 0 0 0 0 -0.7247 1.3785 5.7372 H 0 0 0 0 0 0 -1.6624 2.1710 3.5920 H 0 0 0 0 0 0 1.6087 0.2875 1.4851 H 0 0 0 0 0 0 2.5360 -0.4842 3.6031 H 0 0 0 0 0 0 -0.0310 0.4210 -0.1767 H 0 0 0 0 0 0 0.9135 1.9078 -0.0358 H 0 0 0 0 0 0 -2.7756 2.1257 -0.1592 H 0 0 0 0 0 0 -4.0289 3.0611 -2.0874 H 0 0 0 0 0 0 -2.8490 3.5502 -4.2246 H 0 0 0 0 0 0 -0.4100 3.0969 -4.4291 H 0 0 0 0 0 0 0.8481 2.1617 -2.5030 H 0 0 0 0 0 0 1.6836 -3.3493 6.7789 H 0 0 0 0 0 0 0.3565 -2.4263 6.1153 H 0 0 0 0 0 0 1.3231 -2.6352 3.8190 H 0 0 0 0 0 0 2.7044 -3.4957 4.4563 H 0 0 0 0 0 0 1.2141 -5.3569 5.2110 H 0 0 0 0 0 0 -0.1932 -4.4816 4.6136 H 0 0 0 0 0 0 0.6593 -5.9853 3.0903 H 0 0 0 0 0 0 1.2474 1.8430 8.3095 H 0 0 0 0 0 0 -1.7085 4.0645 7.6719 H 0 0 0 0 0 0 -0.8399 4.7884 9.0288 H 0 0 0 0 0 0 -1.4765 5.8146 7.7385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 38 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 43 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 17 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 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 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 25 1 0 0 0 23 24 1 0 0 0 23 46 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 27 32 2 0 0 0 27 28 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 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC02212351 > 17_R_16_9_19_18 > 60.8646 > 8.74698e-05 > 1 > 17_R_16_9_19_18 $$$$ ZINC02212351 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 2.6428 6.7583 4.9371 C 0 0 0 0 0 0 2.0858 5.6156 5.7600 C 0 0 0 0 0 0 0.8135 5.7245 6.3535 C 0 0 0 0 0 0 0.2940 4.6617 7.1198 C 0 0 0 0 0 0 1.0496 3.4807 7.2917 C 0 0 0 0 0 0 2.3206 3.3538 6.6748 C 0 0 0 0 0 0 2.8314 4.4313 5.9214 C 0 0 0 0 0 0 3.1017 2.1151 6.7459 C 0 0 0 0 0 0 2.6712 0.7751 6.5314 C 0 0 0 0 0 0 3.7700 0.0478 6.6725 C 0 0 0 0 0 0 4.8401 0.8341 6.9845 N 0 0 0 0 0 0 4.4201 2.1329 7.0294 N 0 0 0 0 0 0 5.7946 0.5355 7.1408 H 0 0 0 0 0 0 3.4987 -1.3567 6.4479 C 0 0 0 0 0 0 4.3111 -2.2738 6.5538 O 0 0 0 0 0 0 2.1763 -1.4221 6.1451 N 0 0 0 0 0 0 1.5121 -0.0855 6.1573 C 0 0 2 0 0 0 0.7364 -0.0760 6.9243 H 0 0 0 0 0 0 0.9356 0.3662 4.8210 C 0 0 0 0 0 0 -0.2327 1.1544 4.8053 C 0 0 0 0 0 0 -0.7710 1.6046 3.5851 C 0 0 0 0 0 0 -0.1539 1.2832 2.3607 C 0 0 0 0 0 0 1.0284 0.5026 2.3781 C 0 0 0 0 0 0 1.5703 0.0556 3.5987 C 0 0 0 0 0 0 -0.7528 1.7642 1.2171 O 0 0 0 0 0 0 -0.1459 1.4750 -0.0364 C 0 0 0 0 0 0 -0.9206 2.0638 -1.2024 C 0 0 0 0 0 0 -2.3032 2.3253 -1.0898 C 0 0 0 0 0 0 -3.0171 2.8545 -2.1830 C 0 0 0 0 0 0 -2.3532 3.1193 -3.3964 C 0 0 0 0 0 0 -0.9756 2.8525 -3.5166 C 0 0 0 0 0 0 -0.2621 2.3234 -2.4230 C 0 0 0 0 0 0 1.4023 -2.6539 5.9829 C 0 0 0 0 0 0 1.6643 -3.3482 4.6339 C 0 0 0 0 0 0 0.8870 -4.6616 4.4885 C 0 0 0 0 0 0 1.1666 -5.2200 3.2232 O 0 0 0 0 0 0 0.5423 2.4820 8.0779 O 0 0 0 0 0 0 -1.0727 4.7945 7.7643 C 0 0 0 0 0 0 2.3344 6.6565 3.8964 H 0 0 0 0 0 0 2.2847 7.7180 5.3106 H 0 0 0 0 0 0 3.7326 6.7691 4.9735 H 0 0 0 0 0 0 0.2363 6.6283 6.2232 H 0 0 0 0 0 0 3.8001 4.3312 5.4530 H 0 0 0 0 0 0 -0.7164 1.4318 5.7316 H 0 0 0 0 0 0 -1.6647 2.2111 3.5868 H 0 0 0 0 0 0 1.5445 0.2363 1.4689 H 0 0 0 0 0 0 2.4817 -0.5236 3.5859 H 0 0 0 0 0 0 -0.0873 0.3957 -0.1850 H 0 0 0 0 0 0 0.8689 1.8760 -0.0542 H 0 0 0 0 0 0 -2.8188 2.1216 -0.1621 H 0 0 0 0 0 0 -4.0743 3.0562 -2.0893 H 0 0 0 0 0 0 -2.9009 3.5253 -4.2346 H 0 0 0 0 0 0 -0.4662 3.0530 -4.4481 H 0 0 0 0 0 0 0.7939 2.1184 -2.5229 H 0 0 0 0 0 0 1.6490 -3.3312 6.8022 H 0 0 0 0 0 0 0.3402 -2.4254 6.0789 H 0 0 0 0 0 0 1.3862 -2.6841 3.8157 H 0 0 0 0 0 0 2.7308 -3.5502 4.5202 H 0 0 0 0 0 0 1.1738 -5.3681 5.2690 H 0 0 0 0 0 0 -0.1864 -4.4872 4.5780 H 0 0 0 0 0 0 0.6955 -6.0355 3.1315 H 0 0 0 0 0 0 1.2313 1.9354 8.4237 H 0 0 0 0 0 0 -1.7254 3.9895 7.4260 H 0 0 0 0 0 0 -0.9833 4.7289 8.8487 H 0 0 0 0 0 0 -1.5454 5.7445 7.5160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 38 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 43 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 17 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 33 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 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 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 27 32 2 0 0 0 27 28 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 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC02212351 > 17_R_16_9_19_18 > 54.7989 > 0.000113254 > 1 > 17_R_16_9_19_18 $$$$ ZINC02213568 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -4.2639 -1.4877 3.7752 C 0 0 0 0 0 0 -3.1638 -0.8476 2.9279 C 0 0 0 0 0 0 -2.8102 0.3918 3.5225 O 0 0 0 0 0 0 -1.9760 1.2411 2.8253 C 0 0 0 0 0 0 -1.2709 0.8593 1.6582 C 0 0 0 0 0 0 -0.4566 1.7795 0.9691 C 0 0 0 0 0 0 -0.3346 3.0961 1.4590 C 0 0 0 0 0 0 -1.0164 3.4804 2.6278 C 0 0 0 0 0 0 -1.8432 2.5589 3.3172 C 0 0 0 0 0 0 -2.5493 2.8700 4.4596 O 0 0 0 0 0 0 -2.6131 4.2273 4.8751 C 0 0 0 0 0 0 -3.5249 4.4219 6.0743 C 0 0 0 0 0 0 -3.4383 5.6082 6.8333 C 0 0 0 0 0 0 -4.2884 5.8081 7.9390 C 0 0 0 0 0 0 -5.2329 4.8238 8.2884 C 0 0 0 0 0 0 -5.3284 3.6407 7.5304 C 0 0 0 0 0 0 -4.4785 3.4412 6.4248 C 0 0 0 0 0 0 0.2208 1.3369 -0.3225 C 0 0 1 0 0 0 0.3913 0.2595 -0.3121 H 0 0 0 0 0 0 -0.6262 1.7260 -1.4828 C 0 0 0 0 0 0 -1.8773 1.5956 -2.0052 C 0 0 0 0 0 0 -1.8492 2.3235 -3.1830 N 0 0 0 0 0 0 -2.6353 2.4376 -3.8114 H 0 0 0 0 0 0 -0.6468 2.9172 -3.4205 N 0 0 0 0 0 0 0.0717 2.5340 -2.3724 C 0 0 0 0 0 0 1.4402 2.7306 -1.8158 C 0 0 0 0 0 0 2.3296 3.4192 -2.3174 O 0 0 0 0 0 0 1.4904 2.0352 -0.6526 N 0 0 0 0 0 0 2.6801 1.9787 0.2054 C 0 0 0 0 0 0 2.7986 0.6870 1.0315 C 0 0 0 0 0 0 2.9487 -0.4166 0.1621 O 0 0 0 0 0 0 -3.0687 0.9088 -1.5296 C 0 0 0 0 0 0 -3.4059 -0.3488 -2.0691 C 0 0 0 0 0 0 -4.5398 -1.0476 -1.6076 C 0 0 0 0 0 0 -5.3449 -0.4834 -0.5984 C 0 0 0 0 0 0 -5.0193 0.7740 -0.0511 C 0 0 0 0 0 0 -3.8857 1.4717 -0.5201 C 0 0 0 0 0 0 -3.5834 2.6915 0.0172 O 0 0 0 0 0 0 -5.8722 1.3660 1.0553 C 0 0 0 0 0 0 -4.8940 -2.3989 -2.1937 C 0 0 0 0 0 0 -4.5698 -2.4473 3.3590 H 0 0 0 0 0 0 -3.9212 -1.6555 4.7963 H 0 0 0 0 0 0 -5.1424 -0.8437 3.8182 H 0 0 0 0 0 0 -3.5301 -0.7005 1.9113 H 0 0 0 0 0 0 -2.2958 -1.5070 2.8864 H 0 0 0 0 0 0 -1.3630 -0.1380 1.2574 H 0 0 0 0 0 0 0.2698 3.8256 0.9395 H 0 0 0 0 0 0 -0.8966 4.4957 2.9722 H 0 0 0 0 0 0 -1.6148 4.5767 5.1426 H 0 0 0 0 0 0 -2.9870 4.8523 4.0625 H 0 0 0 0 0 0 -2.7179 6.3684 6.5686 H 0 0 0 0 0 0 -4.2166 6.7171 8.5185 H 0 0 0 0 0 0 -5.8852 4.9763 9.1361 H 0 0 0 0 0 0 -6.0535 2.8849 7.7950 H 0 0 0 0 0 0 -4.5592 2.5315 5.8462 H 0 0 0 0 0 0 3.5794 2.0967 -0.4028 H 0 0 0 0 0 0 2.6533 2.8386 0.8752 H 0 0 0 0 0 0 3.6804 0.7475 1.6712 H 0 0 0 0 0 0 1.9450 0.5401 1.6945 H 0 0 0 0 0 0 3.1883 -1.1801 0.6685 H 0 0 0 0 0 0 -2.7805 -0.7784 -2.8385 H 0 0 0 0 0 0 -6.2131 -1.0178 -0.2400 H 0 0 0 0 0 0 -2.7028 2.9709 -0.1896 H 0 0 0 0 0 0 -6.2788 2.3280 0.7424 H 0 0 0 0 0 0 -6.7019 0.7120 1.3220 H 0 0 0 0 0 0 -5.2649 1.5287 1.9470 H 0 0 0 0 0 0 -5.6115 -2.2803 -3.0060 H 0 0 0 0 0 0 -4.0096 -2.9008 -2.5873 H 0 0 0 0 0 0 -5.3374 -3.0460 -1.4362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 28 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 32 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 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 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 40 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC02213568 > 18_S_28_20_6_19 > 53.2285 > 7.34161e-05 > 1 > 18_S_28_20_6_19 $$$$ ZINC02213568 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -4.3074 -1.4739 3.7738 C 0 0 0 0 0 0 -3.1972 -0.8406 2.9348 C 0 0 0 0 0 0 -2.8469 0.4012 3.5263 O 0 0 0 0 0 0 -1.9952 1.2408 2.8382 C 0 0 0 0 0 0 -1.2933 0.8571 1.6696 C 0 0 0 0 0 0 -0.4531 1.7655 0.9960 C 0 0 0 0 0 0 -0.3073 3.0746 1.4999 C 0 0 0 0 0 0 -0.9893 3.4619 2.6678 C 0 0 0 0 0 0 -1.8386 2.5509 3.3433 C 0 0 0 0 0 0 -2.5427 2.8653 4.4861 O 0 0 0 0 0 0 -2.6104 4.2248 4.8930 C 0 0 0 0 0 0 -3.5371 4.4248 6.0796 C 0 0 0 0 0 0 -3.4279 5.5915 6.8655 C 0 0 0 0 0 0 -4.2932 5.7953 7.9586 C 0 0 0 0 0 0 -5.2758 4.8350 8.2678 C 0 0 0 0 0 0 -5.3940 3.6721 7.4823 C 0 0 0 0 0 0 -4.5288 3.4687 6.3894 C 0 0 0 0 0 0 0.2263 1.3176 -0.2925 C 0 0 1 0 0 0 0.3966 0.2402 -0.2759 H 0 0 0 0 0 0 -0.6052 1.7039 -1.4659 C 0 0 0 0 0 0 -1.8938 1.6091 -2.0590 C 0 0 0 0 0 0 -1.9230 2.2952 -3.2170 N 0 0 0 0 0 0 -0.3955 3.4135 -4.1512 H 0 0 0 0 0 0 -0.6773 2.8358 -3.3692 N 0 0 0 0 0 0 0.0860 2.4659 -2.3001 C 0 0 0 0 0 0 1.4278 2.6960 -1.8057 C 0 0 0 0 0 0 2.2852 3.3887 -2.3521 O 0 0 0 0 0 0 1.4998 2.0212 -0.6309 N 0 0 0 0 0 0 2.6918 1.9736 0.2216 C 0 0 0 0 0 0 2.8653 0.6356 0.9579 C 0 0 0 0 0 0 3.0475 -0.3976 0.0115 O 0 0 0 0 0 0 -3.0817 0.9304 -1.5471 C 0 0 0 0 0 0 -3.3885 -0.3569 -2.0312 C 0 0 0 0 0 0 -4.4884 -1.0721 -1.5162 C 0 0 0 0 0 0 -5.2865 -0.4947 -0.5089 C 0 0 0 0 0 0 -4.9937 0.7959 -0.0226 C 0 0 0 0 0 0 -3.9003 1.5163 -0.5507 C 0 0 0 0 0 0 -3.6481 2.7764 -0.0831 O 0 0 0 0 0 0 -5.8438 1.4036 1.0769 C 0 0 0 0 0 0 -4.8131 -2.4539 -2.0440 C 0 0 0 0 0 0 -4.6110 -2.4349 3.3590 H 0 0 0 0 0 0 -3.9761 -1.6369 4.7994 H 0 0 0 0 0 0 -5.1849 -0.8277 3.8035 H 0 0 0 0 0 0 -3.5526 -0.6985 1.9140 H 0 0 0 0 0 0 -2.3300 -1.5016 2.9052 H 0 0 0 0 0 0 -1.4075 -0.1325 1.2556 H 0 0 0 0 0 0 0.3135 3.7972 0.9915 H 0 0 0 0 0 0 -0.8521 4.4710 3.0227 H 0 0 0 0 0 0 -1.6149 4.5745 5.1705 H 0 0 0 0 0 0 -2.9738 4.8459 4.0726 H 0 0 0 0 0 0 -2.6785 6.3334 6.6313 H 0 0 0 0 0 0 -4.2042 6.6890 8.5591 H 0 0 0 0 0 0 -5.9400 4.9906 9.1057 H 0 0 0 0 0 0 -6.1484 2.9349 7.7156 H 0 0 0 0 0 0 -4.6265 2.5751 5.7886 H 0 0 0 0 0 0 3.5837 2.1734 -0.3757 H 0 0 0 0 0 0 2.6246 2.7844 0.9472 H 0 0 0 0 0 0 3.7477 0.6839 1.5979 H 0 0 0 0 0 0 2.0193 0.4135 1.6101 H 0 0 0 0 0 0 3.2873 -1.1942 0.4642 H 0 0 0 0 0 0 -2.7659 -0.7912 -2.7999 H 0 0 0 0 0 0 -6.1274 -1.0420 -0.1085 H 0 0 0 0 0 0 -2.9827 3.2192 -0.5877 H 0 0 0 0 0 0 -6.3012 2.3299 0.7289 H 0 0 0 0 0 0 -6.6354 0.7273 1.3978 H 0 0 0 0 0 0 -5.2210 1.6360 1.9421 H 0 0 0 0 0 0 -5.5371 -2.3839 -2.8562 H 0 0 0 0 0 0 -3.9184 -2.9485 -2.4233 H 0 0 0 0 0 0 -5.2367 -3.0804 -1.2586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 55 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 25 2 0 0 0 21 32 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 24 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 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 40 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC02213568 > 18_S_28_20_6_19 > 47.9398 > 7.27477e-05 > 1 > 18_S_28_20_6_19 $$$$ ZINC02213568 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -4.3074 -1.4739 3.7738 C 0 0 0 0 0 0 -3.1972 -0.8406 2.9348 C 0 0 0 0 0 0 -2.8469 0.4012 3.5263 O 0 0 0 0 0 0 -1.9952 1.2408 2.8382 C 0 0 0 0 0 0 -1.2933 0.8571 1.6696 C 0 0 0 0 0 0 -0.4531 1.7655 0.9960 C 0 0 0 0 0 0 -0.3073 3.0746 1.4999 C 0 0 0 0 0 0 -0.9893 3.4619 2.6678 C 0 0 0 0 0 0 -1.8386 2.5509 3.3433 C 0 0 0 0 0 0 -2.5427 2.8653 4.4861 O 0 0 0 0 0 0 -2.6104 4.2248 4.8930 C 0 0 0 0 0 0 -3.5371 4.4248 6.0796 C 0 0 0 0 0 0 -3.4279 5.5915 6.8655 C 0 0 0 0 0 0 -4.2932 5.7953 7.9586 C 0 0 0 0 0 0 -5.2758 4.8350 8.2678 C 0 0 0 0 0 0 -5.3940 3.6721 7.4823 C 0 0 0 0 0 0 -4.5288 3.4687 6.3894 C 0 0 0 0 0 0 0.2263 1.3176 -0.2925 C 0 0 1 0 0 0 0.3966 0.2402 -0.2759 H 0 0 0 0 0 0 -0.6052 1.7039 -1.4659 C 0 0 0 0 0 0 -1.8938 1.6091 -2.0590 C 0 0 0 0 0 0 -1.9230 2.2952 -3.2170 N 0 0 0 0 0 0 -0.3955 3.4135 -4.1512 H 0 0 0 0 0 0 -0.6773 2.8358 -3.3692 N 0 0 0 0 0 0 0.0860 2.4659 -2.3001 C 0 0 0 0 0 0 1.4278 2.6960 -1.8057 C 0 0 0 0 0 0 2.2852 3.3887 -2.3521 O 0 0 0 0 0 0 1.4998 2.0212 -0.6309 N 0 0 0 0 0 0 2.6918 1.9736 0.2216 C 0 0 0 0 0 0 2.8653 0.6356 0.9579 C 0 0 0 0 0 0 3.0475 -0.3976 0.0115 O 0 0 0 0 0 0 -3.0817 0.9304 -1.5471 C 0 0 0 0 0 0 -3.3885 -0.3569 -2.0312 C 0 0 0 0 0 0 -4.4884 -1.0721 -1.5162 C 0 0 0 0 0 0 -5.2865 -0.4947 -0.5089 C 0 0 0 0 0 0 -4.9937 0.7959 -0.0226 C 0 0 0 0 0 0 -3.9003 1.5163 -0.5507 C 0 0 0 0 0 0 -3.6481 2.7764 -0.0831 O 0 0 0 0 0 0 -5.8438 1.4036 1.0769 C 0 0 0 0 0 0 -4.8131 -2.4539 -2.0440 C 0 0 0 0 0 0 -4.6110 -2.4349 3.3590 H 0 0 0 0 0 0 -3.9761 -1.6369 4.7994 H 0 0 0 0 0 0 -5.1849 -0.8277 3.8035 H 0 0 0 0 0 0 -3.5526 -0.6985 1.9140 H 0 0 0 0 0 0 -2.3300 -1.5016 2.9052 H 0 0 0 0 0 0 -1.4075 -0.1325 1.2556 H 0 0 0 0 0 0 0.3135 3.7972 0.9915 H 0 0 0 0 0 0 -0.8521 4.4710 3.0227 H 0 0 0 0 0 0 -1.6149 4.5745 5.1705 H 0 0 0 0 0 0 -2.9738 4.8459 4.0726 H 0 0 0 0 0 0 -2.6785 6.3334 6.6313 H 0 0 0 0 0 0 -4.2042 6.6890 8.5591 H 0 0 0 0 0 0 -5.9400 4.9906 9.1057 H 0 0 0 0 0 0 -6.1484 2.9349 7.7156 H 0 0 0 0 0 0 -4.6265 2.5751 5.7886 H 0 0 0 0 0 0 3.5837 2.1734 -0.3757 H 0 0 0 0 0 0 2.6246 2.7844 0.9472 H 0 0 0 0 0 0 3.7477 0.6839 1.5979 H 0 0 0 0 0 0 2.0193 0.4135 1.6101 H 0 0 0 0 0 0 3.2873 -1.1942 0.4642 H 0 0 0 0 0 0 -2.7659 -0.7912 -2.7999 H 0 0 0 0 0 0 -6.1274 -1.0420 -0.1085 H 0 0 0 0 0 0 -2.9827 3.2192 -0.5877 H 0 0 0 0 0 0 -6.3012 2.3299 0.7289 H 0 0 0 0 0 0 -6.6354 0.7273 1.3978 H 0 0 0 0 0 0 -5.2210 1.6360 1.9421 H 0 0 0 0 0 0 -5.5371 -2.3839 -2.8562 H 0 0 0 0 0 0 -3.9184 -2.9485 -2.4233 H 0 0 0 0 0 0 -5.2367 -3.0804 -1.2586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 55 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 25 2 0 0 0 21 32 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 24 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 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 40 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC02213568 > 18_S_28_20_6_19 > 47.9398 > 7.27477e-05 > 1 > 18_S_28_20_6_19 $$$$ ZINC02213569 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 6.8616 5.2693 -3.2850 C 0 0 0 0 0 0 5.5438 4.9300 -2.5881 C 0 0 0 0 0 0 4.4735 5.3916 -3.3976 O 0 0 0 0 0 0 3.1928 5.0101 -3.0557 C 0 0 0 0 0 0 2.8481 4.4974 -1.7813 C 0 0 0 0 0 0 1.5258 4.1107 -1.4864 C 0 0 0 0 0 0 0.5347 4.2387 -2.4826 C 0 0 0 0 0 0 0.8628 4.7627 -3.7462 C 0 0 0 0 0 0 2.1918 5.1543 -4.0423 C 0 0 0 0 0 0 2.5871 5.6666 -5.2603 O 0 0 0 0 0 0 1.6113 5.8487 -6.2771 C 0 0 0 0 0 0 2.1984 6.4393 -7.5479 C 0 0 0 0 0 0 1.4355 6.4359 -8.7348 C 0 0 0 0 0 0 1.9604 6.9898 -9.9191 C 0 0 0 0 0 0 3.2509 7.5536 -9.9214 C 0 0 0 0 0 0 4.0151 7.5643 -8.7386 C 0 0 0 0 0 0 3.4900 7.0105 -7.5545 C 0 0 0 0 0 0 1.2182 3.5322 -0.1078 C 0 0 2 0 0 0 1.8200 4.0368 0.6498 H 0 0 0 0 0 0 1.4475 2.0572 -0.1145 C 0 0 0 0 0 0 2.3934 1.1040 -0.3516 C 0 0 0 0 0 0 1.7369 -0.1011 -0.1562 N 0 0 0 0 0 0 2.1656 -1.0137 -0.2487 H 0 0 0 0 0 0 0.4304 0.0434 0.1972 N 0 0 0 0 0 0 0.2850 1.3618 0.2042 C 0 0 0 0 0 0 -0.7804 2.3694 0.4667 C 0 0 0 0 0 0 -1.9400 2.1317 0.8077 O 0 0 0 0 0 0 -0.2077 3.5839 0.2925 N 0 0 0 0 0 0 -0.8461 4.8632 0.5919 C 0 0 0 0 0 0 -0.9465 5.0922 2.1070 C 0 0 0 0 0 0 0.3526 5.2929 2.6268 O 0 0 0 0 0 0 3.8002 1.1810 -0.7275 C 0 0 0 0 0 0 4.2502 0.4925 -1.8733 C 0 0 0 0 0 0 5.6000 0.5613 -2.2721 C 0 0 0 0 0 0 6.5144 1.3179 -1.5141 C 0 0 0 0 0 0 6.0806 2.0123 -0.3670 C 0 0 0 0 0 0 4.7262 1.9431 0.0262 C 0 0 0 0 0 0 4.3226 2.6143 1.1466 O 0 0 0 0 0 0 7.0682 2.8366 0.4369 C 0 0 0 0 0 0 6.0663 -0.1710 -3.5136 C 0 0 0 0 0 0 7.7126 4.9249 -2.6976 H 0 0 0 0 0 0 6.9144 4.7956 -4.2653 H 0 0 0 0 0 0 6.9611 6.3456 -3.4265 H 0 0 0 0 0 0 5.5145 5.4046 -1.6064 H 0 0 0 0 0 0 5.4722 3.8509 -2.4510 H 0 0 0 0 0 0 3.5932 4.3885 -1.0083 H 0 0 0 0 0 0 -0.4840 3.9341 -2.2937 H 0 0 0 0 0 0 0.0738 4.8467 -4.4768 H 0 0 0 0 0 0 1.1545 4.8894 -6.5255 H 0 0 0 0 0 0 0.8260 6.5198 -5.9261 H 0 0 0 0 0 0 0.4442 6.0067 -8.7389 H 0 0 0 0 0 0 1.3729 6.9829 -10.8257 H 0 0 0 0 0 0 3.6544 7.9786 -10.8291 H 0 0 0 0 0 0 5.0048 7.9975 -8.7370 H 0 0 0 0 0 0 4.0832 7.0245 -6.6507 H 0 0 0 0 0 0 -0.3008 5.6798 0.1167 H 0 0 0 0 0 0 -1.8452 4.8637 0.1532 H 0 0 0 0 0 0 -1.5460 5.9816 2.3072 H 0 0 0 0 0 0 -1.4361 4.2581 2.6132 H 0 0 0 0 0 0 0.2859 5.4902 3.5509 H 0 0 0 0 0 0 3.5448 -0.0773 -2.4607 H 0 0 0 0 0 0 7.5500 1.3716 -1.8182 H 0 0 0 0 0 0 3.4288 2.4090 1.3809 H 0 0 0 0 0 0 7.1253 2.4613 1.4589 H 0 0 0 0 0 0 8.0678 2.8054 0.0040 H 0 0 0 0 0 0 6.7443 3.8770 0.4743 H 0 0 0 0 0 0 6.4365 -1.1622 -3.2509 H 0 0 0 0 0 0 5.2518 -0.2860 -4.2296 H 0 0 0 0 0 0 6.8697 0.3763 -4.0079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 28 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 32 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 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 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 40 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC02213569 > 18_R_28_20_6_19 > 49.6646 > 0.00011263 > 1 > 18_R_28_20_6_19 $$$$ ZINC02213569 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 6.8466 5.0163 -3.4731 C 0 0 0 0 0 0 5.5359 4.7407 -2.7359 C 0 0 0 0 0 0 4.4739 5.3420 -3.4605 O 0 0 0 0 0 0 3.1858 5.0041 -3.1030 C 0 0 0 0 0 0 2.8469 4.4851 -1.8298 C 0 0 0 0 0 0 1.5180 4.1402 -1.5145 C 0 0 0 0 0 0 0.5142 4.3196 -2.4908 C 0 0 0 0 0 0 0.8369 4.8535 -3.7518 C 0 0 0 0 0 0 2.1729 5.2029 -4.0673 C 0 0 0 0 0 0 2.5636 5.7231 -5.2833 O 0 0 0 0 0 0 1.5784 5.9464 -6.2827 C 0 0 0 0 0 0 2.1623 6.5346 -7.5561 C 0 0 0 0 0 0 1.3634 6.6123 -8.7166 C 0 0 0 0 0 0 1.8850 7.1635 -9.9036 C 0 0 0 0 0 0 3.2088 7.6429 -9.9352 C 0 0 0 0 0 0 4.0096 7.5719 -8.7791 C 0 0 0 0 0 0 3.4878 7.0208 -7.5923 C 0 0 0 0 0 0 1.2172 3.5573 -0.1352 C 0 0 2 0 0 0 1.8063 4.0720 0.6258 H 0 0 0 0 0 0 1.4600 2.0822 -0.1368 C 0 0 0 0 0 0 2.4293 1.0568 -0.3384 C 0 0 0 0 0 0 1.8555 -0.1536 -0.1826 N 0 0 0 0 0 0 -0.1368 -0.6488 0.3000 H 0 0 0 0 0 0 0.5460 0.0773 0.1240 N 0 0 0 0 0 0 0.3417 1.4253 0.1420 C 0 0 0 0 0 0 -0.7522 2.3381 0.3971 C 0 0 0 0 0 0 -1.8998 2.0264 0.7134 O 0 0 0 0 0 0 -0.2214 3.5758 0.2534 N 0 0 0 0 0 0 -0.8967 4.8310 0.5707 C 0 0 0 0 0 0 -1.0470 5.0148 2.0880 C 0 0 0 0 0 0 0.2359 5.1743 2.6591 O 0 0 0 0 0 0 3.8563 1.1723 -0.6560 C 0 0 0 0 0 0 4.3703 0.4194 -1.7323 C 0 0 0 0 0 0 5.7253 0.5235 -2.1040 C 0 0 0 0 0 0 6.5806 1.3830 -1.3885 C 0 0 0 0 0 0 6.0841 2.1388 -0.3074 C 0 0 0 0 0 0 4.7253 2.0313 0.0644 C 0 0 0 0 0 0 4.2785 2.7590 1.1332 O 0 0 0 0 0 0 7.0142 3.0630 0.4556 C 0 0 0 0 0 0 6.2593 -0.2868 -3.2666 C 0 0 0 0 0 0 7.6888 4.5636 -2.9499 H 0 0 0 0 0 0 6.8166 4.6059 -4.4825 H 0 0 0 0 0 0 7.0319 6.0875 -3.5510 H 0 0 0 0 0 0 5.5902 5.1499 -1.7264 H 0 0 0 0 0 0 5.3786 3.6640 -2.6625 H 0 0 0 0 0 0 3.6034 4.3416 -1.0738 H 0 0 0 0 0 0 -0.5119 4.0506 -2.2898 H 0 0 0 0 0 0 0.0382 4.9787 -4.4657 H 0 0 0 0 0 0 1.0893 5.0043 -6.5353 H 0 0 0 0 0 0 0.8192 6.6361 -5.9110 H 0 0 0 0 0 0 0.3469 6.2474 -8.6981 H 0 0 0 0 0 0 1.2698 7.2187 -10.7899 H 0 0 0 0 0 0 3.6100 8.0656 -10.8451 H 0 0 0 0 0 0 5.0252 7.9397 -8.7999 H 0 0 0 0 0 0 4.1101 6.9716 -6.7095 H 0 0 0 0 0 0 -0.3503 5.6703 0.1378 H 0 0 0 0 0 0 -1.8809 4.8265 0.0999 H 0 0 0 0 0 0 -1.6392 5.9074 2.2953 H 0 0 0 0 0 0 -1.5668 4.1732 2.5494 H 0 0 0 0 0 0 0.1415 5.3726 3.5805 H 0 0 0 0 0 0 3.7064 -0.2371 -2.2764 H 0 0 0 0 0 0 7.6203 1.4625 -1.6708 H 0 0 0 0 0 0 3.4629 2.4279 1.4783 H 0 0 0 0 0 0 7.1046 2.7307 1.4898 H 0 0 0 0 0 0 8.0102 3.0878 0.0142 H 0 0 0 0 0 0 6.6168 4.0782 0.4577 H 0 0 0 0 0 0 6.6561 -1.2378 -2.9109 H 0 0 0 0 0 0 5.4720 -0.4925 -3.9924 H 0 0 0 0 0 0 7.0573 0.2498 -3.7806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 55 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 25 2 0 0 0 21 32 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 24 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 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 40 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC02213569 > 18_R_28_20_6_19 > 43.9911 > 6.9645e-05 > 1 > 18_R_28_20_6_19 $$$$ ZINC02213569 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 6.8466 5.0163 -3.4731 C 0 0 0 0 0 0 5.5359 4.7407 -2.7359 C 0 0 0 0 0 0 4.4739 5.3420 -3.4605 O 0 0 0 0 0 0 3.1858 5.0041 -3.1030 C 0 0 0 0 0 0 2.8469 4.4851 -1.8298 C 0 0 0 0 0 0 1.5180 4.1402 -1.5145 C 0 0 0 0 0 0 0.5142 4.3196 -2.4908 C 0 0 0 0 0 0 0.8369 4.8535 -3.7518 C 0 0 0 0 0 0 2.1729 5.2029 -4.0673 C 0 0 0 0 0 0 2.5636 5.7231 -5.2833 O 0 0 0 0 0 0 1.5784 5.9464 -6.2827 C 0 0 0 0 0 0 2.1623 6.5346 -7.5561 C 0 0 0 0 0 0 1.3634 6.6123 -8.7166 C 0 0 0 0 0 0 1.8850 7.1635 -9.9036 C 0 0 0 0 0 0 3.2088 7.6429 -9.9352 C 0 0 0 0 0 0 4.0096 7.5719 -8.7791 C 0 0 0 0 0 0 3.4878 7.0208 -7.5923 C 0 0 0 0 0 0 1.2172 3.5573 -0.1352 C 0 0 2 0 0 0 1.8063 4.0720 0.6258 H 0 0 0 0 0 0 1.4600 2.0822 -0.1368 C 0 0 0 0 0 0 2.4293 1.0568 -0.3384 C 0 0 0 0 0 0 1.8555 -0.1536 -0.1826 N 0 0 0 0 0 0 -0.1368 -0.6488 0.3000 H 0 0 0 0 0 0 0.5460 0.0773 0.1240 N 0 0 0 0 0 0 0.3417 1.4253 0.1420 C 0 0 0 0 0 0 -0.7522 2.3381 0.3971 C 0 0 0 0 0 0 -1.8998 2.0264 0.7134 O 0 0 0 0 0 0 -0.2214 3.5758 0.2534 N 0 0 0 0 0 0 -0.8967 4.8310 0.5707 C 0 0 0 0 0 0 -1.0470 5.0148 2.0880 C 0 0 0 0 0 0 0.2359 5.1743 2.6591 O 0 0 0 0 0 0 3.8563 1.1723 -0.6560 C 0 0 0 0 0 0 4.3703 0.4194 -1.7323 C 0 0 0 0 0 0 5.7253 0.5235 -2.1040 C 0 0 0 0 0 0 6.5806 1.3830 -1.3885 C 0 0 0 0 0 0 6.0841 2.1388 -0.3074 C 0 0 0 0 0 0 4.7253 2.0313 0.0644 C 0 0 0 0 0 0 4.2785 2.7590 1.1332 O 0 0 0 0 0 0 7.0142 3.0630 0.4556 C 0 0 0 0 0 0 6.2593 -0.2868 -3.2666 C 0 0 0 0 0 0 7.6888 4.5636 -2.9499 H 0 0 0 0 0 0 6.8166 4.6059 -4.4825 H 0 0 0 0 0 0 7.0319 6.0875 -3.5510 H 0 0 0 0 0 0 5.5902 5.1499 -1.7264 H 0 0 0 0 0 0 5.3786 3.6640 -2.6625 H 0 0 0 0 0 0 3.6034 4.3416 -1.0738 H 0 0 0 0 0 0 -0.5119 4.0506 -2.2898 H 0 0 0 0 0 0 0.0382 4.9787 -4.4657 H 0 0 0 0 0 0 1.0893 5.0043 -6.5353 H 0 0 0 0 0 0 0.8192 6.6361 -5.9110 H 0 0 0 0 0 0 0.3469 6.2474 -8.6981 H 0 0 0 0 0 0 1.2698 7.2187 -10.7899 H 0 0 0 0 0 0 3.6100 8.0656 -10.8451 H 0 0 0 0 0 0 5.0252 7.9397 -8.7999 H 0 0 0 0 0 0 4.1101 6.9716 -6.7095 H 0 0 0 0 0 0 -0.3503 5.6703 0.1378 H 0 0 0 0 0 0 -1.8809 4.8265 0.0999 H 0 0 0 0 0 0 -1.6392 5.9074 2.2953 H 0 0 0 0 0 0 -1.5668 4.1732 2.5494 H 0 0 0 0 0 0 0.1415 5.3726 3.5805 H 0 0 0 0 0 0 3.7064 -0.2371 -2.2764 H 0 0 0 0 0 0 7.6203 1.4625 -1.6708 H 0 0 0 0 0 0 3.4629 2.4279 1.4783 H 0 0 0 0 0 0 7.1046 2.7307 1.4898 H 0 0 0 0 0 0 8.0102 3.0878 0.0142 H 0 0 0 0 0 0 6.6168 4.0782 0.4577 H 0 0 0 0 0 0 6.6561 -1.2378 -2.9109 H 0 0 0 0 0 0 5.4720 -0.4925 -3.9924 H 0 0 0 0 0 0 7.0573 0.2498 -3.7806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 55 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 25 2 0 0 0 21 32 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 24 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 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 40 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC02213569 > 18_R_28_20_6_19 > 43.9911 > 6.9645e-05 > 1 > 18_R_28_20_6_19 $$$$ ZINC02223689 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -2.0698 -0.5516 -3.3491 C 0 0 0 0 0 0 -0.9805 -0.9996 -2.5559 O 0 0 0 0 0 0 0.0638 -0.1287 -2.3362 C 0 0 0 0 0 0 1.1302 -0.5968 -1.5454 C 0 0 0 0 0 0 2.2389 0.2257 -1.2690 C 0 0 0 0 0 0 2.3066 1.5381 -1.7794 C 0 0 0 0 0 0 1.2382 2.0104 -2.5734 C 0 0 0 0 0 0 0.1287 1.1884 -2.8519 C 0 0 0 0 0 0 3.4785 2.3628 -1.4350 C 0 0 0 0 0 0 3.5401 3.6993 -1.2446 C 0 0 0 0 0 0 4.7852 4.3999 -0.9459 C 0 0 0 0 0 0 5.8767 3.8219 -0.8749 O 0 0 0 0 0 0 4.6080 5.7463 -0.7585 N 0 0 0 0 0 0 3.2870 6.2020 -0.8483 C 0 0 0 0 0 0 2.9196 7.4891 -0.6628 C 0 0 0 0 0 0 3.9489 8.5710 -0.3588 C 0 0 2 0 0 0 3.9247 9.2665 -1.2000 H 0 0 0 0 0 0 5.3619 8.0009 -0.3329 C 0 0 0 0 0 0 5.6593 6.6872 -0.5131 C 0 0 0 0 0 0 6.9873 6.2656 -0.4693 N 0 0 0 0 0 0 6.3896 8.9727 -0.1145 C 0 0 0 0 0 0 7.2531 9.7273 0.0456 N 0 0 0 0 0 0 3.6202 9.3480 0.9118 C 0 0 0 0 0 0 3.7167 8.7220 2.1729 C 0 0 0 0 0 0 3.3592 9.4188 3.3430 C 0 0 0 0 0 0 2.8964 10.7558 3.2684 C 0 0 0 0 0 0 2.8081 11.3736 2.0058 C 0 0 0 0 0 0 3.1679 10.6809 0.8346 C 0 0 0 0 0 0 2.5132 11.5064 4.3573 O 0 0 0 0 0 0 2.6534 10.9343 5.6494 C 0 0 0 0 0 0 1.5414 7.8859 -0.9240 C 0 0 0 0 0 0 1.0364 7.9152 -2.0440 O 0 0 0 0 0 0 0.9015 8.2059 0.2129 N 0 0 0 0 0 0 -0.4247 8.6754 0.3903 C 0 0 0 0 0 0 -0.6891 9.4509 1.5394 C 0 0 0 0 0 0 -1.9881 9.9334 1.7899 C 0 0 0 0 0 0 -3.0351 9.6357 0.8974 C 0 0 0 0 0 0 -2.7818 8.8522 -0.2446 C 0 0 0 0 0 0 -1.4832 8.3694 -0.4978 C 0 0 0 0 0 0 2.2332 4.8616 -1.2384 S 0 0 0 0 0 0 -1.7490 -0.2999 -4.3609 H 0 0 0 0 0 0 -2.8096 -1.3482 -3.4269 H 0 0 0 0 0 0 -2.5617 0.3120 -2.8996 H 0 0 0 0 0 0 1.0940 -1.5993 -1.1452 H 0 0 0 0 0 0 3.0390 -0.1593 -0.6535 H 0 0 0 0 0 0 1.2632 3.0010 -3.0000 H 0 0 0 0 0 0 -0.6590 1.5936 -3.4679 H 0 0 0 0 0 0 4.4073 1.8101 -1.3812 H 0 0 0 0 0 0 7.7848 6.8727 -0.3177 H 0 0 0 0 0 0 7.2085 5.2776 -0.5966 H 0 0 0 0 0 0 4.0616 7.7004 2.2509 H 0 0 0 0 0 0 3.4471 8.9046 4.2879 H 0 0 0 0 0 0 2.4568 12.3932 1.9371 H 0 0 0 0 0 0 3.0785 11.1788 -0.1207 H 0 0 0 0 0 0 3.6911 10.6712 5.8589 H 0 0 0 0 0 0 2.3400 11.6601 6.3998 H 0 0 0 0 0 0 2.0249 10.0502 5.7639 H 0 0 0 0 0 0 1.4918 8.2456 1.0302 H 0 0 0 0 0 0 0.1040 9.6932 2.2329 H 0 0 0 0 0 0 -2.1802 10.5342 2.6671 H 0 0 0 0 0 0 -4.0320 10.0064 1.0887 H 0 0 0 0 0 0 -3.5842 8.6188 -0.9292 H 0 0 0 0 0 0 -1.3193 7.7619 -1.3759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 40 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 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 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 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 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 M END > ZINC02223689 > 16_S_15_18_23_17 > 81.0398 > 5.116e-05 > 1 > 16_S_15_18_23_17 $$$$ ZINC02228673 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -3.1337 14.5310 8.0034 C 0 0 0 0 0 0 -2.3161 13.2843 8.3813 C 0 0 0 0 0 0 -2.6531 12.8428 9.8135 C 0 0 0 0 0 0 -2.5237 12.1206 7.3917 C 0 0 0 0 0 0 -1.9885 12.4028 5.9772 C 0 0 0 0 0 0 -2.1373 11.2366 5.1015 N 0 0 0 0 0 0 -3.2393 10.8881 4.3660 C 0 0 0 0 0 0 -2.9257 9.7134 3.7308 C 0 0 0 0 0 0 -1.6324 9.3964 4.0824 N 0 3 0 0 0 0 -1.1717 10.3224 4.9366 C 0 0 0 0 0 0 -0.9024 8.2521 3.6810 C 0 0 0 0 0 0 -0.7793 7.8664 2.3170 C 0 0 0 0 0 0 -0.1196 6.7448 1.9665 N 0 0 0 0 0 0 0.4205 5.9826 2.9449 C 0 0 0 0 0 0 1.0758 4.7797 2.6210 C 0 0 0 0 0 0 1.6486 3.9781 3.6257 C 0 0 0 0 0 0 1.5716 4.3807 4.9712 C 0 0 0 0 0 0 0.9134 5.5796 5.3087 C 0 0 0 0 0 0 0.3280 6.3869 4.3137 C 0 0 0 0 0 0 -0.3207 7.5277 4.6630 N 0 0 0 0 0 0 -1.2955 8.5874 1.3096 N 0 0 0 0 0 0 -2.5303 8.0913 0.2274 S 0 0 0 0 0 0 -2.6441 9.2104 -0.7157 O 0 0 0 0 0 0 -3.6442 7.7230 1.1137 O 0 0 0 0 0 0 -1.8508 6.6420 -0.5793 C 0 0 0 0 0 0 -2.1303 5.3639 -0.0595 C 0 0 0 0 0 0 -1.4764 4.2383 -0.5948 C 0 0 0 0 0 0 -0.5512 4.3908 -1.6549 C 0 0 0 0 0 0 -0.3341 5.6678 -2.2171 C 0 0 0 0 0 0 -0.9740 6.7984 -1.6697 C 0 0 0 0 0 0 0.1568 3.2848 -2.1863 N 0 0 0 0 0 0 0.7265 2.2950 -1.4789 C 0 0 0 0 0 0 0.7189 2.2401 -0.2503 O 0 0 0 0 0 0 1.4395 1.2142 -2.2790 C 0 0 0 0 0 0 -2.8351 14.9422 7.0395 H 0 0 0 0 0 0 -4.2016 14.3130 7.9604 H 0 0 0 0 0 0 -2.9946 15.3252 8.7385 H 0 0 0 0 0 0 -1.2603 13.5614 8.3722 H 0 0 0 0 0 0 -2.0432 11.9941 10.1254 H 0 0 0 0 0 0 -2.4710 13.6476 10.5274 H 0 0 0 0 0 0 -3.7001 12.5520 9.9085 H 0 0 0 0 0 0 -3.5845 11.8677 7.3456 H 0 0 0 0 0 0 -2.0224 11.2351 7.7860 H 0 0 0 0 0 0 -0.9339 12.6825 6.0108 H 0 0 0 0 0 0 -2.5222 13.2340 5.5146 H 0 0 0 0 0 0 -4.1522 11.4734 4.3606 H 0 0 0 0 0 0 -3.5276 9.0918 3.0802 H 0 0 0 0 0 0 -0.2034 10.3130 5.4105 H 0 0 0 0 0 0 1.1300 4.4566 1.5891 H 0 0 0 0 0 0 2.1418 3.0514 3.3586 H 0 0 0 0 0 0 2.0114 3.7622 5.7435 H 0 0 0 0 0 0 0.8499 5.8730 6.3458 H 0 0 0 0 0 0 -1.2711 9.5890 1.3882 H 0 0 0 0 0 0 -2.8045 5.2553 0.7768 H 0 0 0 0 0 0 -1.6686 3.2635 -0.1682 H 0 0 0 0 0 0 0.3569 5.7966 -3.0379 H 0 0 0 0 0 0 -0.7743 7.7861 -2.0590 H 0 0 0 0 0 0 0.3310 3.2877 -3.1794 H 0 0 0 0 0 0 0.7574 0.7483 -2.9902 H 0 0 0 0 0 0 2.2855 1.6339 -2.8230 H 0 0 0 0 0 0 1.8165 0.4366 -1.6137 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 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 48 1 0 0 0 11 20 2 0 0 0 11 12 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 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 53 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 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M CHG 1 9 1 M END > ZINC02228673 > 29.0484 > 5.82392e-05 > 1 $$$$ ZINC02229346 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.0751 1.8701 2.6423 C 0 0 0 0 0 0 0.0865 1.3241 1.2314 C 0 0 0 0 0 0 0.6640 2.0684 0.1725 C 0 0 0 0 0 0 0.7673 1.4481 -1.1064 C 0 0 0 0 0 0 0.2550 0.1332 -1.2656 C 0 0 0 0 0 0 -0.3127 -0.4967 -0.1399 C 0 0 0 0 0 0 -0.3918 0.0751 1.0735 N 0 0 0 0 0 0 -0.9835 -2.1360 -0.1953 S 0 0 0 0 0 0 -1.6895 -2.4653 1.4559 C 0 0 0 0 0 0 -2.3644 -3.8289 1.5979 C 0 0 0 0 0 0 -3.0625 -4.0493 2.5846 O 0 0 0 0 0 0 -2.1408 -4.7090 0.6076 N 0 0 0 0 0 0 -2.6436 -6.0270 0.4157 C 0 0 0 0 0 0 -3.0816 -6.8272 1.4990 C 0 0 0 0 0 0 -3.5458 -8.1368 1.2825 C 0 0 0 0 0 0 -3.5702 -8.6703 -0.0172 C 0 0 0 0 0 0 -3.1274 -7.8950 -1.1065 C 0 0 0 0 0 0 -2.6600 -6.5690 -0.8988 C 0 0 0 0 0 0 -2.2259 -5.8186 -2.0209 C 0 0 0 0 0 0 -2.2525 -6.3766 -3.3135 C 0 0 0 0 0 0 -2.7144 -7.6908 -3.5059 C 0 0 0 0 0 0 -3.1521 -8.4478 -2.4040 C 0 0 0 0 0 0 0.3301 -0.5620 -2.5478 C 0 0 0 0 0 0 0.3891 -1.1103 -3.5655 N 0 0 0 0 0 0 1.4216 2.1263 -2.2293 C 0 0 0 0 0 0 0.9701 2.5871 -3.4359 C 0 0 0 0 0 0 2.0996 3.1360 -4.1039 C 0 0 0 0 0 0 3.1566 2.9687 -3.2550 C 0 0 0 0 0 0 2.7587 2.3601 -2.1049 O 0 0 0 0 0 0 1.1456 3.4613 0.4073 C 0 0 0 0 0 0 1.8749 3.7831 1.3454 O 0 0 0 0 0 0 0.6357 4.3342 -0.4784 O 0 0 0 0 0 0 0.9262 5.7217 -0.3615 C 0 0 0 0 0 0 2.2852 6.0768 -0.9838 C 0 0 0 0 0 0 2.1538 6.1203 -2.3954 O 0 0 0 0 0 0 3.3527 6.5094 -3.0434 C 0 0 0 0 0 0 0.8994 2.0020 3.1129 H 0 0 0 0 0 0 -0.5905 2.8305 2.6322 H 0 0 0 0 0 0 -0.6557 1.1912 3.2684 H 0 0 0 0 0 0 -0.9002 -2.3900 2.2041 H 0 0 0 0 0 0 -2.4220 -1.6915 1.6871 H 0 0 0 0 0 0 -1.5957 -4.3309 -0.1527 H 0 0 0 0 0 0 -3.0618 -6.4577 2.5132 H 0 0 0 0 0 0 -3.8798 -8.7332 2.1188 H 0 0 0 0 0 0 -3.9272 -9.6781 -0.1721 H 0 0 0 0 0 0 -1.8716 -4.8045 -1.9195 H 0 0 0 0 0 0 -1.9190 -5.7925 -4.1594 H 0 0 0 0 0 0 -2.7351 -8.1176 -4.4982 H 0 0 0 0 0 0 -3.5073 -9.4560 -2.5602 H 0 0 0 0 0 0 -0.0480 2.5318 -3.7924 H 0 0 0 0 0 0 2.1340 3.5962 -5.0806 H 0 0 0 0 0 0 4.2070 3.2162 -3.3063 H 0 0 0 0 0 0 0.1359 6.2927 -0.8487 H 0 0 0 0 0 0 0.9098 6.0134 0.6898 H 0 0 0 0 0 0 2.5895 7.0615 -0.6260 H 0 0 0 0 0 0 3.0597 5.3700 -0.6817 H 0 0 0 0 0 0 3.6498 7.5180 -2.7532 H 0 0 0 0 0 0 4.1690 5.8242 -2.8114 H 0 0 0 0 0 0 3.2039 6.5005 -4.1232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 25 1 0 0 0 5 6 2 0 0 0 5 23 1 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 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 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 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 22 1 0 0 0 17 18 1 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 49 1 0 0 0 23 24 3 0 0 0 25 29 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 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 53 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC02229346 > -33.4924 > 8.70121e-05 > 1 $$$$ ZINC02235364 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.7801 4.1347 -0.0860 C 0 0 0 0 0 0 1.4154 4.5273 -0.0861 O 0 0 0 0 0 0 0.4667 3.5788 -0.3977 C 0 0 0 0 0 0 -0.8757 4.0047 -0.4228 C 0 0 0 0 0 0 -1.9138 3.1046 -0.7312 C 0 0 0 0 0 0 -1.6243 1.7524 -1.0146 C 0 0 0 0 0 0 -0.2809 1.3222 -0.9970 C 0 0 0 0 0 0 0.7578 2.2235 -0.6908 C 0 0 0 0 0 0 -2.6860 0.7931 -1.3254 C 0 0 0 0 0 0 -2.5718 -0.1233 -2.2969 N 0 0 0 0 0 0 -3.7506 -0.8559 -2.2987 N 0 0 0 0 0 0 -4.5029 -0.3462 -1.3211 C 0 0 0 0 0 0 -3.8766 0.6690 -0.7062 N 0 0 0 0 0 0 -4.3545 1.4151 0.3936 C 0 0 0 0 0 0 -3.7165 1.3100 1.6483 C 0 0 0 0 0 0 -4.1823 2.0666 2.7411 C 0 0 0 0 0 0 -5.2856 2.9280 2.5836 C 0 0 0 0 0 0 -5.9243 3.0340 1.3326 C 0 0 0 0 0 0 -5.4598 2.2797 0.2378 C 0 0 0 0 0 0 -6.1033 -0.9311 -0.8579 S 0 0 0 0 0 0 -6.3558 -2.1603 -2.1868 C 0 0 0 0 0 0 -7.6995 -2.8878 -2.1394 C 0 0 0 0 0 0 -8.0377 -3.5974 -3.0845 O 0 0 0 0 0 0 -8.4517 -2.7138 -1.0418 N 0 0 0 0 0 0 -9.6615 -3.2889 -0.8403 N 0 0 0 0 0 0 -10.2650 -3.0198 0.2616 C 0 0 0 0 0 0 -11.5837 -3.5846 0.5910 C 0 0 0 0 0 0 -12.2579 -4.4544 -0.2970 C 0 0 0 0 0 0 -13.5182 -4.9795 0.0436 C 0 0 0 0 0 0 -14.1082 -4.6374 1.2724 C 0 0 0 0 0 0 -13.4573 -3.7737 2.1738 C 0 0 0 0 0 0 -12.1883 -3.2487 1.8235 C 0 0 0 0 0 0 -14.1211 -3.5009 3.3527 O 0 0 0 0 0 0 -13.4940 -2.6365 4.2887 C 0 0 0 0 0 0 -15.3259 -5.1375 1.6146 O 0 0 0 0 0 0 3.4016 4.9944 0.1641 H 0 0 0 0 0 0 2.9724 3.3614 0.6588 H 0 0 0 0 0 0 3.0924 3.7773 -1.0683 H 0 0 0 0 0 0 -1.1086 5.0371 -0.2060 H 0 0 0 0 0 0 -2.9323 3.4623 -0.7532 H 0 0 0 0 0 0 -0.0461 0.2914 -1.2224 H 0 0 0 0 0 0 1.7698 1.8489 -0.6895 H 0 0 0 0 0 0 -2.8665 0.6547 1.7759 H 0 0 0 0 0 0 -3.6909 1.9878 3.7003 H 0 0 0 0 0 0 -5.6411 3.5091 3.4229 H 0 0 0 0 0 0 -6.7700 3.6958 1.2123 H 0 0 0 0 0 0 -5.9534 2.3678 -0.7198 H 0 0 0 0 0 0 -6.2712 -1.6643 -3.1544 H 0 0 0 0 0 0 -5.5647 -2.9094 -2.1422 H 0 0 0 0 0 0 -8.1037 -2.1053 -0.3147 H 0 0 0 0 0 0 -9.8014 -2.3528 0.9904 H 0 0 0 0 0 0 -11.8141 -4.7250 -1.2453 H 0 0 0 0 0 0 -14.0312 -5.6437 -0.6366 H 0 0 0 0 0 0 -11.6631 -2.5844 2.4916 H 0 0 0 0 0 0 -13.3315 -1.6433 3.8676 H 0 0 0 0 0 0 -14.1376 -2.5225 5.1609 H 0 0 0 0 0 0 -12.5425 -3.0442 4.6329 H 0 0 0 0 0 0 -15.5621 -4.8021 2.4688 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 20 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 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 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 25 1 0 0 0 24 50 1 0 0 0 25 26 2 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 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC02235364 > 20.6494 > 8.97335e-05 > 1 $$$$ ZINC02236966 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.6996 -7.6084 -8.9322 C 0 0 0 0 0 0 -2.3806 -6.3165 -8.1967 C 0 0 0 0 0 0 -3.2592 -5.4900 -7.9533 O 0 0 0 0 0 0 -1.0734 -6.2233 -7.8712 O 0 0 0 0 0 0 -0.5878 -5.1169 -7.2158 C 0 0 0 0 0 0 0.0649 -5.2904 -5.9795 C 0 0 0 0 0 0 0.5999 -4.1826 -5.2935 C 0 0 0 0 0 0 0.4943 -2.8810 -5.8324 C 0 0 0 0 0 0 -0.1433 -2.7139 -7.0826 C 0 0 0 0 0 0 -0.6768 -3.8207 -7.7709 C 0 0 0 0 0 0 1.0614 -1.7208 -5.1192 C 0 0 0 0 0 0 2.2320 -1.7962 -4.4571 C 0 0 0 0 0 0 0.2674 -0.5849 -5.1490 N 0 0 0 0 0 0 0.6003 0.5933 -4.4915 N 0 0 0 0 0 0 -0.2648 1.6134 -4.4299 C 0 0 0 0 0 0 -1.3729 1.5543 -4.9607 O 0 0 0 0 0 0 0.1586 2.8807 -3.6872 C 0 0 0 0 0 0 1.6378 2.6899 -2.6416 S 0 0 0 0 0 0 1.8159 4.3787 -1.9548 C 0 0 0 0 0 0 0.9997 5.3512 -2.2341 N 0 0 0 0 0 0 1.1971 6.6046 -1.6492 C 0 0 0 0 0 0 0.3089 7.6557 -1.9556 C 0 0 0 0 0 0 0.4858 8.9266 -1.3749 C 0 0 0 0 0 0 1.5523 9.1533 -0.4838 C 0 0 0 0 0 0 2.4427 8.1070 -0.1740 C 0 0 0 0 0 0 2.2651 6.8328 -0.7566 C 0 0 0 0 0 0 3.1956 5.6950 -0.4533 C 0 0 0 0 0 0 4.1353 5.8676 0.3296 O 0 0 0 0 0 0 2.9335 4.5138 -1.0800 N 0 0 0 0 0 0 3.8307 3.4283 -0.8423 C 0 0 0 0 0 0 3.6525 2.5912 0.2809 C 0 0 0 0 0 0 4.5235 1.5070 0.5020 C 0 0 0 0 0 0 5.5872 1.2450 -0.3971 C 0 0 0 0 0 0 5.7603 2.0898 -1.5112 C 0 0 0 0 0 0 4.8944 3.1763 -1.7364 C 0 0 0 0 0 0 6.4803 0.2053 -0.2606 O 0 0 0 0 0 0 6.3724 -0.6238 0.8872 C 0 0 0 0 0 0 -2.4731 -8.4667 -8.3005 H 0 0 0 0 0 0 -3.7560 -7.6406 -9.1980 H 0 0 0 0 0 0 -2.1085 -7.6782 -9.8448 H 0 0 0 0 0 0 0.1522 -6.2784 -5.5521 H 0 0 0 0 0 0 1.0833 -4.3376 -4.3403 H 0 0 0 0 0 0 -0.2168 -1.7334 -7.5300 H 0 0 0 0 0 0 -1.1593 -3.6720 -8.7259 H 0 0 0 0 0 0 2.8095 -2.7094 -4.4535 H 0 0 0 0 0 0 2.6473 -0.9641 -3.9103 H 0 0 0 0 0 0 -0.6684 -0.6129 -5.5443 H 0 0 0 0 0 0 1.5106 0.6197 -4.0560 H 0 0 0 0 0 0 0.3378 3.6645 -4.4234 H 0 0 0 0 0 0 -0.6750 3.2104 -3.0664 H 0 0 0 0 0 0 -0.5130 7.4903 -2.6376 H 0 0 0 0 0 0 -0.1982 9.7281 -1.6135 H 0 0 0 0 0 0 1.6883 10.1284 -0.0381 H 0 0 0 0 0 0 3.2619 8.2820 0.5097 H 0 0 0 0 0 0 2.8487 2.7775 0.9787 H 0 0 0 0 0 0 4.3542 0.8911 1.3715 H 0 0 0 0 0 0 6.5724 1.9013 -2.1980 H 0 0 0 0 0 0 5.0518 3.8117 -2.5960 H 0 0 0 0 0 0 6.4912 -0.0493 1.8069 H 0 0 0 0 0 0 5.4175 -1.1506 0.9098 H 0 0 0 0 0 0 7.1620 -1.3747 0.8639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 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 2 0 0 0 11 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 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 17 50 1 0 0 0 18 19 1 0 0 0 19 29 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 51 1 0 0 0 23 24 1 0 0 0 23 52 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 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC02236966 > 21.6844 > 0.000103099 > 1 $$$$ ZINC02236978 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.9997 -7.9812 -4.9230 C 0 0 0 0 0 0 -1.3579 -6.9934 -5.7158 O 0 0 0 0 0 0 -0.9915 -5.8117 -5.1101 C 0 0 0 0 0 0 -0.3628 -4.8472 -5.9204 C 0 0 0 0 0 0 0.0463 -3.6103 -5.3861 C 0 0 0 0 0 0 -0.1716 -3.3076 -4.0248 C 0 0 0 0 0 0 -0.7955 -4.2770 -3.2084 C 0 0 0 0 0 0 -1.2040 -5.5154 -3.7416 C 0 0 0 0 0 0 0.2644 -2.0168 -3.4586 C 0 0 0 0 0 0 1.4224 -1.4349 -3.8255 C 0 0 0 0 0 0 -0.6354 -1.4460 -2.5722 N 0 0 0 0 0 0 -0.4285 -0.2138 -1.9641 N 0 0 0 0 0 0 -1.3609 0.3241 -1.1678 C 0 0 0 0 0 0 -2.4269 -0.2479 -0.9437 O 0 0 0 0 0 0 -1.0791 1.6859 -0.5321 C 0 0 0 0 0 0 0.5852 2.3523 -0.8564 S 0 0 0 0 0 0 0.5167 3.9492 0.0387 C 0 0 0 0 0 0 -0.5275 4.3501 0.7013 N 0 0 0 0 0 0 -0.4870 5.5737 1.3745 C 0 0 0 0 0 0 -1.6225 6.0044 2.0904 C 0 0 0 0 0 0 -1.6034 7.2323 2.7801 C 0 0 0 0 0 0 -0.4477 8.0364 2.7579 C 0 0 0 0 0 0 0.6897 7.6112 2.0443 C 0 0 0 0 0 0 0.6701 6.3801 1.3527 C 0 0 0 0 0 0 1.8612 5.8962 0.5786 C 0 0 0 0 0 0 2.8891 6.5807 0.5498 O 0 0 0 0 0 0 1.7252 4.6992 -0.0582 N 0 0 0 0 0 0 2.8289 4.2387 -0.8390 C 0 0 0 0 0 0 3.8844 3.5267 -0.2282 C 0 0 0 0 0 0 4.9608 3.0525 -1.0025 C 0 0 0 0 0 0 4.9979 3.2849 -2.4001 C 0 0 0 0 0 0 3.9433 4.0020 -2.9988 C 0 0 0 0 0 0 2.8658 4.4804 -2.2299 C 0 0 0 0 0 0 6.0068 2.8527 -3.2321 O 0 0 0 0 0 0 7.1130 2.1793 -2.6497 C 0 0 0 0 0 0 -2.2285 -8.8474 -5.5436 H 0 0 0 0 0 0 -1.3562 -8.3193 -4.1097 H 0 0 0 0 0 0 -2.9405 -7.6128 -4.5116 H 0 0 0 0 0 0 -0.1942 -5.0606 -6.9657 H 0 0 0 0 0 0 0.5187 -2.8880 -6.0351 H 0 0 0 0 0 0 -0.9536 -4.0813 -2.1580 H 0 0 0 0 0 0 -1.6748 -6.2227 -3.0767 H 0 0 0 0 0 0 2.0850 -1.9156 -4.5309 H 0 0 0 0 0 0 1.7439 -0.4804 -3.4391 H 0 0 0 0 0 0 -1.5458 -1.8659 -2.4081 H 0 0 0 0 0 0 0.4539 0.2371 -2.1574 H 0 0 0 0 0 0 -1.8243 2.3932 -0.8969 H 0 0 0 0 0 0 -1.2237 1.5978 0.5451 H 0 0 0 0 0 0 -2.5135 5.3931 2.1136 H 0 0 0 0 0 0 -2.4767 7.5569 3.3269 H 0 0 0 0 0 0 -0.4327 8.9787 3.2869 H 0 0 0 0 0 0 1.5765 8.2298 2.0268 H 0 0 0 0 0 0 3.8747 3.3427 0.8366 H 0 0 0 0 0 0 5.7479 2.5132 -0.4987 H 0 0 0 0 0 0 3.9666 4.1893 -4.0624 H 0 0 0 0 0 0 2.0717 5.0312 -2.7132 H 0 0 0 0 0 0 6.8060 1.2482 -2.1717 H 0 0 0 0 0 0 7.8318 1.9276 -3.4294 H 0 0 0 0 0 0 7.6248 2.8093 -1.9208 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 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 16 1 0 0 0 15 47 1 0 0 0 15 48 1 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 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 51 1 0 0 0 23 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 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 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC02236978 > 24.4096 > 9.27115e-05 > 1 $$$$ ZINC02245102 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -13.9270 6.1585 -6.7757 C 0 0 0 0 0 0 -12.8520 5.8599 -5.9010 O 0 0 0 0 0 0 -12.7420 6.7868 -4.8347 C 0 0 0 0 0 0 -11.5593 6.3724 -3.9523 C 0 0 0 0 0 0 -11.3503 7.3245 -2.7660 C 0 0 0 0 0 0 -10.2217 6.9031 -1.9478 N 0 0 0 0 0 0 -9.7708 7.5706 -0.8787 C 0 0 0 0 0 0 -10.2982 8.6178 -0.5071 O 0 0 0 0 0 0 -8.6297 6.9449 -0.1662 C 0 0 0 0 0 0 -8.4180 6.9590 1.2448 C 0 0 0 0 0 0 -7.2290 6.2656 1.5898 C 0 0 0 0 0 0 -6.7530 6.1092 2.8604 N 0 0 0 0 0 0 -7.5307 6.6811 3.8111 C 0 0 0 0 0 0 -7.1385 6.5886 5.1630 C 0 0 0 0 0 0 -7.9113 7.1624 6.1890 C 0 0 0 0 0 0 -9.0983 7.8426 5.8696 C 0 0 0 0 0 0 -9.5039 7.9444 4.5265 C 0 0 0 0 0 0 -8.7414 7.3756 3.4853 C 0 0 0 0 0 0 -9.1779 7.5034 2.2068 N 0 0 0 0 0 0 -6.6945 5.8134 0.3773 N 0 0 0 0 0 0 -7.5424 6.2512 -0.6474 C 0 0 0 0 0 0 -7.2649 5.9734 -1.9894 N 0 0 0 0 0 0 -5.5517 5.0863 0.0259 N 0 0 0 0 0 0 -4.9556 4.3583 0.8779 C 0 0 0 0 0 0 -3.7258 3.5829 0.6051 C 0 0 0 0 0 0 -3.1547 2.7945 1.6269 C 0 0 0 0 0 0 -1.9836 2.0480 1.3880 C 0 0 0 0 0 0 -1.3576 2.0741 0.1217 C 0 0 0 0 0 0 -1.9295 2.8652 -0.9030 C 0 0 0 0 0 0 -3.1008 3.6109 -0.6619 C 0 0 0 0 0 0 -0.1182 1.2718 -0.0970 C 0 0 0 0 0 0 0.4023 0.5736 0.7746 O 0 0 0 0 0 0 0.3727 1.3888 -1.3440 O 0 0 0 0 0 0 1.5492 0.6813 -1.6939 C 0 0 0 0 0 0 -13.9659 5.4178 -7.5746 H 0 0 0 0 0 0 -14.8826 6.1356 -6.2501 H 0 0 0 0 0 0 -13.8027 7.1404 -7.2343 H 0 0 0 0 0 0 -13.6630 6.7979 -4.2493 H 0 0 0 0 0 0 -12.5854 7.7932 -5.2268 H 0 0 0 0 0 0 -10.6559 6.3387 -4.5625 H 0 0 0 0 0 0 -11.7270 5.3582 -3.5875 H 0 0 0 0 0 0 -12.2471 7.3583 -2.1445 H 0 0 0 0 0 0 -11.1751 8.3408 -3.1242 H 0 0 0 0 0 0 -9.7329 6.0493 -2.1790 H 0 0 0 0 0 0 -6.2266 6.0675 5.4140 H 0 0 0 0 0 0 -7.5919 7.0804 7.2180 H 0 0 0 0 0 0 -9.6983 8.2877 6.6503 H 0 0 0 0 0 0 -10.4160 8.4697 4.2833 H 0 0 0 0 0 0 -6.3711 5.5296 -2.1632 H 0 0 0 0 0 0 -7.6135 6.5178 -2.7654 H 0 0 0 0 0 0 -5.3450 4.2538 1.8929 H 0 0 0 0 0 0 -3.6123 2.7570 2.6055 H 0 0 0 0 0 0 -1.5643 1.4512 2.1866 H 0 0 0 0 0 0 -1.4783 2.9106 -1.8839 H 0 0 0 0 0 0 -3.5185 4.2089 -1.4596 H 0 0 0 0 0 0 1.4036 -0.3940 -1.5822 H 0 0 0 0 0 0 1.8104 0.8841 -2.7323 H 0 0 0 0 0 0 2.3871 0.9860 -1.0654 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 7 1 0 0 0 6 44 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 45 1 0 0 0 15 16 1 0 0 0 15 46 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 19 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 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 31 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC02245102 > 64.3228 > 8.16857e-05 > 1 $$$$ ZINC02246704 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -0.8606 9.1043 -0.1593 C 0 0 0 0 0 0 0.4998 9.2643 0.3496 N 0 0 0 0 0 0 0.9843 10.6426 0.3477 C 0 0 0 0 0 0 1.2503 8.2182 0.7833 C 0 0 0 0 0 0 0.6581 6.9642 1.0625 C 0 0 0 0 0 0 1.4372 5.8789 1.5068 C 0 0 0 0 0 0 2.8333 6.0125 1.6730 C 0 0 0 0 0 0 3.4255 7.2652 1.4150 C 0 0 0 0 0 0 2.6463 8.3519 0.9719 C 0 0 0 0 0 0 3.6806 4.8816 2.1302 C 0 0 0 0 0 0 3.6285 3.6561 1.7899 N 0 0 0 0 0 0 2.8294 3.2386 0.7270 N 0 0 0 0 0 0 1.8863 2.2233 0.9170 C 0 0 0 0 0 0 1.1771 1.9494 -0.2318 C 0 0 0 0 0 0 1.7324 2.8599 -1.1862 C 0 0 0 0 0 0 2.7577 3.6459 -0.6039 C 0 0 0 0 0 0 3.4854 4.6016 -1.2493 N 0 0 0 0 0 0 3.1330 4.7693 -2.5456 C 0 0 0 0 0 0 3.8033 5.7430 -3.3146 C 0 0 0 0 0 0 3.4765 5.9592 -4.6655 C 0 0 0 0 0 0 2.4642 5.1942 -5.2683 C 0 0 0 0 0 0 1.7850 4.2186 -4.5161 C 0 0 0 0 0 0 2.0984 3.9883 -3.1599 C 0 0 0 0 0 0 1.4091 3.0339 -2.4795 N 0 0 0 0 0 0 0.0679 0.9860 -0.4777 C 0 0 0 0 0 0 -0.5078 0.4118 0.4470 O 0 0 0 0 0 0 -0.2354 0.7340 -1.7584 N 0 0 0 0 0 0 -1.3867 -0.0104 -2.2561 C 0 0 0 0 0 0 -2.7273 0.4422 -1.6934 C 0 0 0 0 0 0 -3.6002 -0.4854 -1.0900 C 0 0 0 0 0 0 -4.8413 -0.0635 -0.5736 C 0 0 0 0 0 0 -5.2287 1.2973 -0.6567 C 0 0 0 0 0 0 -4.3507 2.2165 -1.2640 C 0 0 0 0 0 0 -3.1092 1.7969 -1.7785 C 0 0 0 0 0 0 -6.4213 1.7960 -0.1799 O 0 0 0 0 0 0 -7.3003 0.9022 0.4865 C 0 0 0 0 0 0 1.7112 1.6085 2.1551 N 0 0 0 0 0 0 -1.5617 8.9626 0.6642 H 0 0 0 0 0 0 -1.1879 9.9712 -0.7345 H 0 0 0 0 0 0 -0.9277 8.2398 -0.8214 H 0 0 0 0 0 0 1.5115 10.8697 1.2753 H 0 0 0 0 0 0 1.6677 10.8054 -0.4866 H 0 0 0 0 0 0 0.1697 11.3628 0.2609 H 0 0 0 0 0 0 -0.4046 6.8134 0.9517 H 0 0 0 0 0 0 0.9525 4.9370 1.7209 H 0 0 0 0 0 0 4.4910 7.3955 1.5360 H 0 0 0 0 0 0 3.1465 9.2853 0.7656 H 0 0 0 0 0 0 4.4400 5.1664 2.8630 H 0 0 0 0 0 0 4.5810 6.3343 -2.8543 H 0 0 0 0 0 0 4.0024 6.7118 -5.2352 H 0 0 0 0 0 0 2.2067 5.3548 -6.3054 H 0 0 0 0 0 0 1.0068 3.6361 -4.9862 H 0 0 0 0 0 0 0.3010 1.2680 -2.4308 H 0 0 0 0 0 0 -1.4182 0.0788 -3.3421 H 0 0 0 0 0 0 -1.2314 -1.0672 -2.0344 H 0 0 0 0 0 0 -3.3170 -1.5245 -1.0085 H 0 0 0 0 0 0 -5.4763 -0.8048 -0.1144 H 0 0 0 0 0 0 -4.6339 3.2566 -1.3300 H 0 0 0 0 0 0 -2.4480 2.5196 -2.2339 H 0 0 0 0 0 0 -7.6401 0.1076 -0.1790 H 0 0 0 0 0 0 -6.8292 0.4615 1.3662 H 0 0 0 0 0 0 -8.1811 1.4485 0.8236 H 0 0 0 0 0 0 1.0052 0.8969 2.3076 H 0 0 0 0 0 0 2.2900 1.8287 2.9531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 48 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 37 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 24 2 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 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 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC02246704 > 58.8624 > 5.67995e-05 > 1 $$$$ ZINC02246817 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 8.3098 3.5726 -3.4074 C 0 0 0 0 0 0 9.1804 2.7088 -2.6929 O 0 0 0 0 0 0 8.6342 1.6509 -1.9951 C 0 0 0 0 0 0 7.2435 1.4063 -1.8960 C 0 0 0 0 0 0 6.7527 0.3071 -1.1612 C 0 0 0 0 0 0 7.6663 -0.5555 -0.5162 C 0 0 0 0 0 0 9.0613 -0.3309 -0.6008 C 0 0 0 0 0 0 9.5307 0.7771 -1.3414 C 0 0 0 0 0 0 10.8786 1.0013 -1.4465 O 0 0 0 0 0 0 11.4043 1.7500 -0.3644 C 0 0 0 0 0 0 10.0061 -1.1342 0.0049 O 0 0 0 0 0 0 9.5644 -2.2736 0.7271 C 0 0 0 0 0 0 5.2941 0.0807 -1.0784 C 0 0 0 0 0 0 4.7497 -0.8912 -0.4705 N 0 0 0 0 0 0 3.3568 -1.0040 -0.4073 N 0 0 0 0 0 0 2.8025 -2.2646 -0.1531 C 0 0 0 0 0 0 1.4275 -2.2302 -0.1048 C 0 0 0 0 0 0 1.1185 -0.8601 -0.3547 C 0 0 0 0 0 0 2.2997 -0.0952 -0.5353 C 0 0 0 0 0 0 2.3357 1.2499 -0.7696 N 0 0 0 0 0 0 1.1116 1.8287 -0.8240 C 0 0 0 0 0 0 1.0204 3.2157 -1.0648 C 0 0 0 0 0 0 -0.2256 3.8655 -1.1313 C 0 0 0 0 0 0 -1.4071 3.1262 -0.9555 C 0 0 0 0 0 0 -1.3344 1.7423 -0.7136 C 0 0 0 0 0 0 -0.0941 1.0747 -0.6435 C 0 0 0 0 0 0 -0.0805 -0.2612 -0.4053 N 0 0 0 0 0 0 0.4398 -3.3100 0.1356 C 0 0 0 0 0 0 -0.6445 -3.3615 -0.4422 O 0 0 0 0 0 0 0.7884 -4.2180 1.0562 N 0 0 0 0 0 0 -0.0322 -5.3487 1.4745 C 0 0 0 0 0 0 -1.1365 -4.9206 2.4551 C 0 0 0 0 0 0 -1.9647 -6.1017 2.9222 C 0 0 0 0 0 0 -3.0568 -6.5463 2.1479 C 0 0 0 0 0 0 -3.8247 -7.6471 2.5747 C 0 0 0 0 0 0 -3.5033 -8.3070 3.7766 C 0 0 0 0 0 0 -2.4134 -7.8657 4.5518 C 0 0 0 0 0 0 -1.6446 -6.7650 4.1257 C 0 0 0 0 0 0 3.6090 -3.3941 0.0180 N 0 0 0 0 0 0 7.7397 3.0298 -4.1626 H 0 0 0 0 0 0 7.6235 4.0909 -2.7366 H 0 0 0 0 0 0 8.9002 4.3301 -3.9229 H 0 0 0 0 0 0 6.5326 2.0578 -2.3809 H 0 0 0 0 0 0 7.2747 -1.3902 0.0446 H 0 0 0 0 0 0 11.2731 1.2269 0.5837 H 0 0 0 0 0 0 12.4719 1.9084 -0.5150 H 0 0 0 0 0 0 10.9261 2.7281 -0.2935 H 0 0 0 0 0 0 10.4299 -2.8040 1.1241 H 0 0 0 0 0 0 8.9355 -1.9910 1.5724 H 0 0 0 0 0 0 9.0198 -2.9670 0.0849 H 0 0 0 0 0 0 4.6852 0.8206 -1.6028 H 0 0 0 0 0 0 1.9251 3.7894 -1.2000 H 0 0 0 0 0 0 -0.2728 4.9290 -1.3168 H 0 0 0 0 0 0 -2.3690 3.6160 -1.0053 H 0 0 0 0 0 0 -2.2446 1.1761 -0.5792 H 0 0 0 0 0 0 1.6988 -4.0955 1.4769 H 0 0 0 0 0 0 -0.4720 -5.8304 0.5988 H 0 0 0 0 0 0 0.6147 -6.0898 1.9444 H 0 0 0 0 0 0 -0.7019 -4.4209 3.3216 H 0 0 0 0 0 0 -1.7997 -4.1929 1.9841 H 0 0 0 0 0 0 -3.3077 -6.0441 1.2239 H 0 0 0 0 0 0 -4.6608 -7.9842 1.9794 H 0 0 0 0 0 0 -4.0933 -9.1508 4.1039 H 0 0 0 0 0 0 -2.1675 -8.3715 5.4742 H 0 0 0 0 0 0 -0.8102 -6.4333 4.7266 H 0 0 0 0 0 0 3.2970 -4.3446 -0.1226 H 0 0 0 0 0 0 4.6003 -3.2561 -0.1349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 44 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 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 51 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 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 27 2 0 0 0 18 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 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 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 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC02246817 > 74.528 > 8.22859e-05 > 1 $$$$ ZINC02246869 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -6.8691 3.6070 -2.3129 C 0 0 0 0 0 0 -6.6767 2.2537 -1.9296 O 0 0 0 0 0 0 -5.6309 1.9633 -1.0809 C 0 0 0 0 0 0 -5.4136 0.6051 -0.7772 C 0 0 0 0 0 0 -4.3666 0.2140 0.0794 C 0 0 0 0 0 0 -3.5150 1.1827 0.6483 C 0 0 0 0 0 0 -3.7323 2.5462 0.3570 C 0 0 0 0 0 0 -4.7776 2.9357 -0.5030 C 0 0 0 0 0 0 -2.3947 0.7560 1.5905 C 0 0 0 0 0 0 -1.1045 1.4164 1.4018 N 0 0 0 0 0 0 -0.4661 1.6586 0.2481 C 0 0 0 0 0 0 -0.8436 1.1926 -0.8243 O 0 0 0 0 0 0 0.7202 2.5421 0.3597 C 0 0 0 0 0 0 1.1201 3.5246 -0.5943 C 0 0 0 0 0 0 2.2965 4.1966 -0.1728 C 0 0 0 0 0 0 2.9277 5.1860 -0.8716 N 0 0 0 0 0 0 2.3242 5.4988 -2.0440 C 0 0 0 0 0 0 2.8883 6.5037 -2.8578 C 0 0 0 0 0 0 2.2995 6.8683 -4.0824 C 0 0 0 0 0 0 1.1267 6.2242 -4.5107 C 0 0 0 0 0 0 0.5510 5.2199 -3.7116 C 0 0 0 0 0 0 1.1281 4.8415 -2.4817 C 0 0 0 0 0 0 0.5325 3.8664 -1.7501 N 0 0 0 0 0 0 2.6307 3.6264 1.0619 N 0 0 0 0 0 0 1.6826 2.6341 1.3390 C 0 0 0 0 0 0 1.7523 1.8648 2.5045 N 0 0 0 0 0 0 3.6642 3.8302 1.9833 N 0 0 0 0 0 0 4.3263 4.9129 1.9891 C 0 0 0 0 0 0 5.4538 5.2025 2.9007 C 0 0 0 0 0 0 5.8979 4.2500 3.8441 C 0 0 0 0 0 0 6.9777 4.5370 4.7132 C 0 0 0 0 0 0 7.6065 5.7996 4.6272 C 0 0 0 0 0 0 7.1810 6.7643 3.6876 C 0 0 0 0 0 0 6.1000 6.4541 2.8281 C 0 0 0 0 0 0 7.8517 7.9701 3.6739 O 0 0 0 0 0 0 7.4974 8.9328 2.6929 C 0 0 0 0 0 0 8.6620 6.0904 5.4515 O 0 0 0 0 0 0 8.2606 6.5850 6.7172 C 0 0 0 0 0 0 7.4602 3.6517 5.6556 O 0 0 0 0 0 0 6.9044 2.3466 5.7062 C 0 0 0 0 0 0 -7.1092 4.2339 -1.4532 H 0 0 0 0 0 0 -5.9893 4.0071 -2.8189 H 0 0 0 0 0 0 -7.7056 3.6682 -3.0089 H 0 0 0 0 0 0 -6.0565 -0.1450 -1.2136 H 0 0 0 0 0 0 -4.2182 -0.8349 0.2890 H 0 0 0 0 0 0 -3.0889 3.3008 0.7846 H 0 0 0 0 0 0 -4.9009 3.9880 -0.7050 H 0 0 0 0 0 0 -2.2340 -0.3186 1.4937 H 0 0 0 0 0 0 -2.7264 0.9287 2.6144 H 0 0 0 0 0 0 -0.6687 1.8260 2.2158 H 0 0 0 0 0 0 3.7904 7.0012 -2.5346 H 0 0 0 0 0 0 2.7489 7.6396 -4.6913 H 0 0 0 0 0 0 0.6678 6.4958 -5.4506 H 0 0 0 0 0 0 -0.3493 4.7239 -4.0443 H 0 0 0 0 0 0 1.3995 0.9191 2.5486 H 0 0 0 0 0 0 2.5977 2.0091 3.0434 H 0 0 0 0 0 0 4.0761 5.7231 1.3010 H 0 0 0 0 0 0 5.3947 3.2964 3.8860 H 0 0 0 0 0 0 5.7496 7.1712 2.1015 H 0 0 0 0 0 0 8.1438 9.8043 2.7963 H 0 0 0 0 0 0 7.6310 8.5422 1.6832 H 0 0 0 0 0 0 6.4679 9.2702 2.8191 H 0 0 0 0 0 0 7.6666 5.8507 7.2628 H 0 0 0 0 0 0 9.1421 6.8143 7.3155 H 0 0 0 0 0 0 7.6766 7.5008 6.6145 H 0 0 0 0 0 0 7.4217 1.7660 6.4699 H 0 0 0 0 0 0 5.8473 2.3737 5.9734 H 0 0 0 0 0 0 7.0258 1.8234 4.7566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 25 2 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 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 39 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 M END > ZINC02246869 > 68.5425 > 7.22366e-05 > 1 $$$$ ZINC02248768 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -0.5628 3.8099 -0.4155 C 0 0 0 0 0 0 0.9615 3.5871 -0.3597 C 0 0 0 0 0 0 1.5011 4.3448 0.8730 C 0 0 0 0 0 0 1.6151 4.2038 -1.6120 C 0 0 0 0 0 0 1.2598 2.0773 -0.3147 C 0 0 0 0 0 0 0.8216 1.2500 -1.3751 C 0 0 0 0 0 0 1.0770 -0.1346 -1.3697 C 0 0 0 0 0 0 1.7689 -0.7300 -0.2961 C 0 0 0 0 0 0 2.2262 0.0896 0.7600 C 0 0 0 0 0 0 1.9705 1.4752 0.7525 C 0 0 0 0 0 0 2.0436 -2.2051 -0.3124 C 0 0 0 0 0 0 2.2058 -2.8201 -1.3661 O 0 0 0 0 0 0 2.0399 -2.8088 0.8826 N 0 0 0 0 0 0 2.2051 -4.2470 1.0604 C 0 0 0 0 0 0 3.6563 -4.6981 0.8059 C 0 0 0 0 0 0 3.7177 -6.1158 0.5111 N 0 0 0 0 0 0 3.3861 -6.7092 -0.7110 C 0 0 0 0 0 0 3.5469 -8.0765 -0.6730 C 0 0 0 0 0 0 4.0302 -8.3254 0.6440 C 0 0 0 0 0 0 4.1236 -7.1193 1.3819 C 0 0 0 0 0 0 4.5425 -7.0113 2.6743 N 0 0 0 0 0 0 4.8881 -8.1977 3.2331 C 0 0 0 0 0 0 5.3376 -8.2205 4.5699 C 0 0 0 0 0 0 5.7100 -9.4245 5.1949 C 0 0 0 0 0 0 5.6358 -10.6323 4.4812 C 0 0 0 0 0 0 5.1902 -10.6283 3.1470 C 0 0 0 0 0 0 4.8130 -9.4311 2.5042 C 0 0 0 0 0 0 4.3906 -9.4845 1.2144 N 0 0 0 0 0 0 3.3223 -9.3174 -1.9126 S 0 0 0 0 0 0 2.6409 -10.4748 -1.3083 O 0 0 0 0 0 0 2.7483 -8.6757 -3.1094 O 0 0 0 0 0 0 5.0044 -9.7872 -2.3015 C 0 0 0 0 0 0 5.7261 -9.0541 -3.2644 C 0 0 0 0 0 0 7.0623 -9.4019 -3.5483 C 0 0 0 0 0 0 7.6707 -10.4754 -2.8658 C 0 0 0 0 0 0 6.9464 -11.2032 -1.8994 C 0 0 0 0 0 0 5.6099 -10.8581 -1.6147 C 0 0 0 0 0 0 2.9426 -5.9604 -1.8038 N 0 0 0 0 0 0 -1.0562 3.3653 0.4496 H 0 0 0 0 0 0 -0.8111 4.8716 -0.4249 H 0 0 0 0 0 0 -1.0109 3.3703 -1.3065 H 0 0 0 0 0 0 2.5851 4.2588 0.9563 H 0 0 0 0 0 0 1.2719 5.4094 0.8144 H 0 0 0 0 0 0 1.0582 3.9755 1.7987 H 0 0 0 0 0 0 1.2247 3.7735 -2.5342 H 0 0 0 0 0 0 1.4429 5.2793 -1.6640 H 0 0 0 0 0 0 2.6940 4.0439 -1.6104 H 0 0 0 0 0 0 0.2848 1.6730 -2.2111 H 0 0 0 0 0 0 0.7379 -0.7450 -2.1954 H 0 0 0 0 0 0 2.7886 -0.3316 1.5801 H 0 0 0 0 0 0 2.3401 2.0575 1.5819 H 0 0 0 0 0 0 1.8360 -2.2401 1.6892 H 0 0 0 0 0 0 1.8974 -4.5295 2.0675 H 0 0 0 0 0 0 1.5195 -4.7567 0.3798 H 0 0 0 0 0 0 4.1015 -4.1727 -0.0396 H 0 0 0 0 0 0 4.2857 -4.4781 1.6687 H 0 0 0 0 0 0 5.3968 -7.2953 5.1237 H 0 0 0 0 0 0 6.0508 -9.4194 6.2203 H 0 0 0 0 0 0 5.9182 -11.5621 4.9541 H 0 0 0 0 0 0 5.1323 -11.5601 2.6035 H 0 0 0 0 0 0 5.2481 -8.2338 -3.7812 H 0 0 0 0 0 0 7.6185 -8.8465 -4.2898 H 0 0 0 0 0 0 8.6950 -10.7422 -3.0852 H 0 0 0 0 0 0 7.4137 -12.0254 -1.3768 H 0 0 0 0 0 0 5.0438 -11.4045 -0.8731 H 0 0 0 0 0 0 2.7593 -4.9590 -1.8177 H 0 0 0 0 0 0 2.6420 -6.4310 -2.6551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 51 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 55 1 0 0 0 15 56 1 0 0 0 16 20 1 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 29 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 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC02248768 > 79.7401 > 6.45735e-05 > 1 $$$$ ZINC02252594 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -0.6388 6.6409 6.8691 C 0 0 0 0 0 0 -0.1197 6.9909 5.4682 C 0 0 0 0 0 0 -0.0525 5.7938 4.6159 N 0 0 0 0 0 0 1.1378 4.9396 4.7431 C 0 0 0 0 0 0 2.2474 5.4107 3.7945 C 0 0 0 0 0 0 -1.4747 5.1852 3.8343 S 0 0 0 0 0 0 -2.5194 6.2143 3.9411 O 0 0 0 0 0 0 -1.7118 3.8359 4.3689 O 0 0 0 0 0 0 -0.9604 5.0534 2.1084 C 0 0 0 0 0 0 -0.7783 3.7542 1.5926 C 0 0 0 0 0 0 -0.3672 3.5483 0.2593 C 0 0 0 0 0 0 -0.1270 4.6775 -0.5518 C 0 0 0 0 0 0 -0.3012 5.9806 -0.0481 C 0 0 0 0 0 0 -0.7175 6.1841 1.2849 C 0 0 0 0 0 0 -0.8784 7.6079 1.7887 C 0 0 0 0 0 0 -0.1676 2.1856 -0.2692 C 0 0 0 0 0 0 -1.1831 1.1959 -0.3342 C 0 0 0 0 0 0 -2.5204 1.4341 0.0711 C 0 0 0 0 0 0 -3.4827 0.4097 -0.0178 C 0 0 0 0 0 0 -3.1233 -0.8553 -0.5192 C 0 0 0 0 0 0 -1.7994 -1.1027 -0.9336 C 0 0 0 0 0 0 -0.8215 -0.0785 -0.8414 C 0 0 0 0 0 0 0.5266 -0.2629 -1.2440 C 0 0 0 0 0 0 1.4351 0.7359 -1.1660 N 0 0 0 0 0 0 1.0945 1.9366 -0.6908 N 0 0 0 0 0 0 0.9477 -1.4594 -1.7049 N 0 0 0 0 0 0 2.1279 -1.9659 -2.1108 C 0 0 0 0 0 0 2.9987 -1.2372 -2.9435 C 0 0 0 0 0 0 4.2191 -1.7972 -3.3608 C 0 0 0 0 0 0 4.5928 -3.1050 -2.9614 C 0 0 0 0 0 0 3.7057 -3.8457 -2.1369 C 0 0 0 0 0 0 2.4845 -3.2696 -1.7197 C 0 0 0 0 0 0 4.0504 -5.2276 -1.6622 C 0 0 0 0 0 0 5.1243 -5.4890 -1.1249 O 0 0 0 0 0 0 3.0977 -6.1455 -1.8663 N 0 0 0 0 0 0 3.2311 -7.5440 -1.4849 C 0 0 0 0 0 0 5.7677 -3.7009 -3.3728 O 0 0 0 0 0 0 6.7663 -2.8888 -3.9722 C 0 0 0 0 0 0 -0.7065 7.5334 7.4912 H 0 0 0 0 0 0 -1.6351 6.1996 6.8177 H 0 0 0 0 0 0 0.0139 5.9316 7.3774 H 0 0 0 0 0 0 0.8655 7.4532 5.5341 H 0 0 0 0 0 0 -0.7770 7.7294 5.0080 H 0 0 0 0 0 0 1.4901 4.9399 5.7748 H 0 0 0 0 0 0 0.8724 3.9064 4.5131 H 0 0 0 0 0 0 1.9230 5.3762 2.7541 H 0 0 0 0 0 0 2.5557 6.4326 4.0155 H 0 0 0 0 0 0 3.1276 4.7736 3.8840 H 0 0 0 0 0 0 -0.9486 2.9005 2.2324 H 0 0 0 0 0 0 0.2046 4.5368 -1.5714 H 0 0 0 0 0 0 -0.1047 6.8240 -0.6946 H 0 0 0 0 0 0 -0.2568 7.7779 2.6664 H 0 0 0 0 0 0 -0.5808 8.3342 1.0323 H 0 0 0 0 0 0 -1.9172 7.8118 2.0487 H 0 0 0 0 0 0 -2.8201 2.4014 0.4461 H 0 0 0 0 0 0 -4.5016 0.5954 0.2943 H 0 0 0 0 0 0 -3.8703 -1.6341 -0.5913 H 0 0 0 0 0 0 -1.5564 -2.0728 -1.3339 H 0 0 0 0 0 0 0.2663 -2.1645 -1.4923 H 0 0 0 0 0 0 2.7402 -0.2388 -3.2655 H 0 0 0 0 0 0 4.8499 -1.1974 -3.9974 H 0 0 0 0 0 0 1.8328 -3.8326 -1.0679 H 0 0 0 0 0 0 2.2664 -5.8513 -2.3527 H 0 0 0 0 0 0 3.3872 -7.6367 -0.4089 H 0 0 0 0 0 0 2.3333 -8.1009 -1.7519 H 0 0 0 0 0 0 4.0826 -8.0006 -1.9922 H 0 0 0 0 0 0 7.6724 -3.4789 -4.1092 H 0 0 0 0 0 0 6.4534 -2.5341 -4.9548 H 0 0 0 0 0 0 7.0212 -2.0357 -3.3417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 5 48 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 49 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 15 54 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 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 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 26 59 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 37 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 62 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 M END > ZINC02252594 > 32.0655 > 8.69077e-05 > 1 $$$$ ZINC02257695 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 6.2610 -2.1375 -7.5533 C 0 0 0 0 0 0 6.0327 -1.6140 -6.1345 C 0 0 0 0 0 0 4.7605 -0.9854 -6.0910 O 0 0 0 0 0 0 4.3364 -0.4495 -4.8921 C 0 0 0 0 0 0 5.0922 -0.4551 -3.6935 C 0 0 0 0 0 0 4.5726 0.1098 -2.5074 C 0 0 0 0 0 0 3.2921 0.7060 -2.5330 C 0 0 0 0 0 0 2.5341 0.7178 -3.7181 C 0 0 0 0 0 0 3.0586 0.1406 -4.8868 C 0 0 0 0 0 0 2.3401 0.1466 -6.0415 O 0 0 0 0 0 0 5.3987 0.0859 -1.2762 C 0 0 0 0 0 0 5.0935 -0.3506 -0.1206 N 0 0 0 0 0 0 3.8510 -0.9302 0.1175 N 0 0 0 0 0 0 3.6406 -2.2984 -0.1036 C 0 0 0 0 0 0 2.3483 -2.6706 0.1928 C 0 0 0 0 0 0 1.7383 -1.4550 0.6266 C 0 0 0 0 0 0 2.6649 -0.3837 0.5963 C 0 0 0 0 0 0 2.4021 0.9040 0.9593 N 0 0 0 0 0 0 1.1272 1.0974 1.3765 C 0 0 0 0 0 0 0.7275 2.3896 1.7767 C 0 0 0 0 0 0 -0.5838 2.6454 2.2173 C 0 0 0 0 0 0 -1.5202 1.5990 2.2628 C 0 0 0 0 0 0 -1.1387 0.3038 1.8680 C 0 0 0 0 0 0 0.1712 0.0289 1.4236 C 0 0 0 0 0 0 0.4859 -1.2396 1.0548 N 0 0 0 0 0 0 1.6766 -3.9890 0.1151 C 0 0 0 0 0 0 0.5309 -4.1198 -0.3093 O 0 0 0 0 0 0 2.4051 -5.0267 0.5519 N 0 0 0 0 0 0 1.9577 -6.3987 0.7846 C 0 0 0 0 0 0 0.6055 -6.5535 1.4716 C 0 0 0 0 0 0 0.3148 -5.8277 2.6482 C 0 0 0 0 0 0 -0.9335 -5.9763 3.2840 C 0 0 0 0 0 0 -1.8956 -6.8539 2.7511 C 0 0 0 0 0 0 -1.6098 -7.5834 1.5820 C 0 0 0 0 0 0 -0.3622 -7.4353 0.9437 C 0 0 0 0 0 0 -3.0934 -6.9999 3.3646 F 0 0 0 0 0 0 4.6611 -3.1382 -0.5636 N 0 0 0 0 0 0 5.4927 -2.8592 -7.8318 H 0 0 0 0 0 0 6.2356 -1.3241 -8.2788 H 0 0 0 0 0 0 7.2295 -2.6306 -7.6369 H 0 0 0 0 0 0 6.8185 -0.9027 -5.8752 H 0 0 0 0 0 0 6.0728 -2.4436 -5.4267 H 0 0 0 0 0 0 6.0746 -0.8998 -3.6610 H 0 0 0 0 0 0 2.8857 1.1698 -1.6466 H 0 0 0 0 0 0 1.5535 1.1712 -3.7317 H 0 0 0 0 0 0 2.8431 -0.2949 -6.7124 H 0 0 0 0 0 0 6.4101 0.4767 -1.4147 H 0 0 0 0 0 0 1.4438 3.1971 1.7439 H 0 0 0 0 0 0 -0.8686 3.6431 2.5188 H 0 0 0 0 0 0 -2.5300 1.7857 2.5987 H 0 0 0 0 0 0 -1.8613 -0.4986 1.9026 H 0 0 0 0 0 0 3.3382 -4.7877 0.8525 H 0 0 0 0 0 0 1.9341 -6.9087 -0.1794 H 0 0 0 0 0 0 2.7075 -6.9111 1.3875 H 0 0 0 0 0 0 1.0433 -5.1447 3.0598 H 0 0 0 0 0 0 -1.1591 -5.4145 4.1780 H 0 0 0 0 0 0 -2.3535 -8.2520 1.1752 H 0 0 0 0 0 0 -0.1590 -7.9936 0.0418 H 0 0 0 0 0 0 4.5297 -4.0586 -0.9586 H 0 0 0 0 0 0 5.5847 -2.7509 -0.7029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 47 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 37 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 25 2 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 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 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 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC02257695 > 53.3088 > 0.000135028 > 1 $$$$ ZINC02261631 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.2821 5.5778 -6.4354 C 0 0 0 0 0 0 4.0119 4.5817 -5.5579 C 0 0 0 0 0 0 5.0523 5.0167 -4.7088 C 0 0 0 0 0 0 5.7320 4.0896 -3.8935 C 0 0 0 0 0 0 5.3690 2.7289 -3.9329 C 0 0 0 0 0 0 4.3365 2.2869 -4.7844 C 0 0 0 0 0 0 3.6569 3.2163 -5.5967 C 0 0 0 0 0 0 6.2111 1.5578 -2.8646 S 0 0 0 0 0 0 7.5842 2.0298 -2.6283 O 0 0 0 0 0 0 5.9461 0.1860 -3.3281 O 0 0 0 0 0 0 5.3494 1.7974 -1.4268 O 0 0 0 0 0 0 3.9943 1.6065 -1.4572 C 0 0 0 0 0 0 3.4497 0.3065 -1.4527 C 0 0 0 0 0 0 2.0540 0.1235 -1.4895 C 0 0 0 0 0 0 1.1850 1.2339 -1.5155 C 0 0 0 0 0 0 1.7362 2.5350 -1.5055 C 0 0 0 0 0 0 3.1311 2.7205 -1.4699 C 0 0 0 0 0 0 -0.2695 0.9973 -1.5408 C 0 0 0 0 0 0 -1.2269 1.6391 -0.8281 C 0 0 0 0 0 0 -2.6232 1.2171 -1.0546 C 0 0 0 0 0 0 -2.9250 0.1534 -1.5951 O 0 0 0 0 0 0 -3.5470 2.0860 -0.6178 N 0 0 0 0 0 0 -4.9641 1.9953 -0.6263 C 0 0 0 0 0 0 -5.6695 0.7685 -0.6520 C 0 0 0 0 0 0 -7.0776 0.7578 -0.6326 C 0 0 0 0 0 0 -7.7959 1.9687 -0.5780 C 0 0 0 0 0 0 -9.2059 1.9617 -0.5585 C 0 0 0 0 0 0 -9.9173 3.1762 -0.5010 C 0 0 0 0 0 0 -9.2217 4.4003 -0.4624 C 0 0 0 0 0 0 -7.8132 4.4126 -0.4815 C 0 0 0 0 0 0 -7.0961 3.1994 -0.5396 C 0 0 0 0 0 0 -5.6864 3.2055 -0.5594 C 0 0 0 0 0 0 -0.8272 2.5829 0.1420 N 0 0 0 0 0 0 -1.2485 3.8438 0.3307 C 0 0 0 0 0 0 -2.1565 4.3691 -0.3073 O 0 0 0 0 0 0 -0.5207 4.6419 1.4022 C 0 0 0 0 0 0 3.7607 5.6393 -7.4131 H 0 0 0 0 0 0 2.2428 5.2809 -6.5801 H 0 0 0 0 0 0 3.2872 6.5720 -5.9876 H 0 0 0 0 0 0 5.3336 6.0600 -4.6808 H 0 0 0 0 0 0 6.5300 4.4111 -3.2390 H 0 0 0 0 0 0 4.0672 1.2400 -4.8025 H 0 0 0 0 0 0 2.8637 2.8764 -6.2479 H 0 0 0 0 0 0 4.1029 -0.5550 -1.4348 H 0 0 0 0 0 0 1.6517 -0.8798 -1.4941 H 0 0 0 0 0 0 1.0930 3.4017 -1.5517 H 0 0 0 0 0 0 3.5387 3.7213 -1.4716 H 0 0 0 0 0 0 -0.5729 0.2326 -2.2456 H 0 0 0 0 0 0 -3.1596 2.9953 -0.3727 H 0 0 0 0 0 0 -5.1491 -0.1772 -0.6812 H 0 0 0 0 0 0 -7.6006 -0.1866 -0.6577 H 0 0 0 0 0 0 -9.7466 1.0271 -0.5879 H 0 0 0 0 0 0 -10.9975 3.1680 -0.4869 H 0 0 0 0 0 0 -9.7685 5.3310 -0.4189 H 0 0 0 0 0 0 -7.2874 5.3559 -0.4528 H 0 0 0 0 0 0 -5.1562 4.1469 -0.5297 H 0 0 0 0 0 0 -0.0076 2.3113 0.6629 H 0 0 0 0 0 0 0.5419 4.7160 1.1705 H 0 0 0 0 0 0 -0.9254 5.6526 1.4646 H 0 0 0 0 0 0 -0.6369 4.1694 2.3777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 46 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 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 32 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 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 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC02261631 > 10.6421 > 8.17128e-05 > 1 $$$$ ZINC02270057 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 2.1257 13.1471 0.0604 C 0 0 0 0 0 0 0.8302 12.3682 0.1043 C 0 0 0 0 0 0 -0.4211 12.8161 0.2081 C 0 0 0 0 0 0 -1.4164 11.6747 0.1489 C 0 0 1 0 0 0 -0.5008 10.5260 -0.0286 N 0 0 0 0 0 0 0.8098 11.0066 -0.0209 N 0 0 0 0 0 0 -0.8092 9.2160 -0.1317 C 0 0 0 0 0 0 -1.9741 8.8302 -0.2195 O 0 0 0 0 0 0 0.3407 8.1957 -0.1637 C 0 0 0 0 0 0 -0.1368 6.7312 -0.1728 C 0 0 0 0 0 0 1.0300 5.7311 -0.1772 C 0 0 0 0 0 0 0.5526 4.2665 -0.1892 C 0 0 0 0 0 0 1.7027 3.2452 -0.1671 C 0 0 0 0 0 0 2.8671 3.6359 -0.2407 O 0 0 0 0 0 0 1.3947 1.9320 -0.0854 N 0 0 0 0 0 0 2.3189 0.7940 0.0591 C 0 0 2 0 0 0 1.3837 -0.4415 0.1260 C 0 0 0 0 0 0 -0.0160 0.1069 -0.0119 C 0 0 0 0 0 0 -1.1507 -0.6071 -0.0453 C 0 0 0 0 0 0 0.0894 1.4685 -0.1019 N 0 0 0 0 0 0 3.2137 0.8733 1.3066 C 0 0 0 0 0 0 2.7258 1.4380 2.5090 C 0 0 0 0 0 0 3.5363 1.4925 3.6597 C 0 0 0 0 0 0 4.8429 0.9714 3.6256 C 0 0 0 0 0 0 5.3346 0.3899 2.4423 C 0 0 0 0 0 0 4.5230 0.3364 1.2921 C 0 0 0 0 0 0 3.0952 0.6903 -1.1162 O 0 0 0 0 0 0 -2.2739 11.6012 1.4205 C 0 0 0 0 0 0 -1.7477 11.0440 2.6100 C 0 0 0 0 0 0 -2.5232 10.9904 3.7846 C 0 0 0 0 0 0 -3.8335 11.5035 3.7869 C 0 0 0 0 0 0 -4.3639 12.0754 2.6157 C 0 0 0 0 0 0 -3.5872 12.1282 1.4416 C 0 0 0 0 0 0 -2.2159 11.8184 -1.0041 O 0 0 0 0 0 0 2.9847 12.4878 -0.0660 H 0 0 0 0 0 0 2.1124 13.8548 -0.7693 H 0 0 0 0 0 0 2.2593 13.7084 0.9857 H 0 0 0 0 0 0 -0.7270 13.8473 0.3009 H 0 0 0 0 0 0 1.5786 10.4365 -0.3436 H 0 0 0 0 0 0 0.9744 8.3618 0.7081 H 0 0 0 0 0 0 0.9476 8.3860 -1.0491 H 0 0 0 0 0 0 -0.7665 6.5605 -1.0478 H 0 0 0 0 0 0 -0.7691 6.5509 0.6983 H 0 0 0 0 0 0 1.6591 5.9001 0.6986 H 0 0 0 0 0 0 1.6631 5.9133 -1.0475 H 0 0 0 0 0 0 -0.0509 4.0890 -1.0797 H 0 0 0 0 0 0 -0.0841 4.0899 0.6783 H 0 0 0 0 0 0 1.4709 -0.9632 1.0800 H 0 0 0 0 0 0 1.5903 -1.1637 -0.6651 H 0 0 0 0 0 0 -2.1172 -0.1358 -0.1491 H 0 0 0 0 0 0 -1.1290 -1.6851 0.0303 H 0 0 0 0 0 0 -0.6709 2.0928 -0.3303 H 0 0 0 0 0 0 1.7207 1.8307 2.5541 H 0 0 0 0 0 0 3.1541 1.9320 4.5696 H 0 0 0 0 0 0 5.4656 1.0125 4.5076 H 0 0 0 0 0 0 6.3345 -0.0185 2.4158 H 0 0 0 0 0 0 4.9126 -0.1251 0.3961 H 0 0 0 0 0 0 3.5549 1.5166 -1.1871 H 0 0 0 0 0 0 -0.7396 10.6566 2.6261 H 0 0 0 0 0 0 -2.1116 10.5573 4.6848 H 0 0 0 0 0 0 -4.4296 11.4629 4.6871 H 0 0 0 0 0 0 -5.3672 12.4763 2.6166 H 0 0 0 0 0 0 -4.0076 12.5801 0.5547 H 0 0 0 0 0 0 -2.6074 10.9668 -1.1475 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 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 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 13 1 0 0 0 12 46 1 0 0 0 12 47 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 21 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 M END > ZINC02270057 > 4_S_34_5_28_3 > 16_S_27_15_21_17 > 9.15816 > 9.20209e-05 > 1 > 4_S_34_5_28_3 > 16_S_27_15_21_17 $$$$ ZINC02280406 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 3.1268 -1.0915 4.0256 C 0 0 0 0 0 0 1.7941 -0.7476 3.3932 C 0 0 0 0 0 0 1.5053 0.5787 3.0177 C 0 0 0 0 0 0 0.2669 0.8881 2.4250 C 0 0 0 0 0 0 -0.6913 -0.1227 2.1992 C 0 0 0 0 0 0 -0.4026 -1.4586 2.5690 C 0 0 0 0 0 0 0.8392 -1.7596 3.1701 C 0 0 0 0 0 0 -1.3293 -2.4183 2.3797 N 0 0 0 0 0 0 -1.3250 -3.6740 1.8889 C 0 0 0 0 0 0 -2.5400 -4.3902 1.7348 C 0 0 0 0 0 0 -3.7994 -3.8591 2.1165 C 0 0 0 0 0 0 -4.9710 -4.6220 1.9412 C 0 0 0 0 0 0 -4.8963 -5.9160 1.3925 C 0 0 0 0 0 0 -3.6499 -6.4536 1.0167 C 0 0 0 0 0 0 -2.4646 -5.6929 1.1790 C 0 0 0 0 0 0 -1.1791 -6.1762 0.8192 C 0 0 0 0 0 0 -0.0623 -5.4365 1.0140 N 0 0 0 0 0 0 -0.1339 -4.2093 1.5363 N 0 0 0 0 0 0 -0.9264 -7.4923 0.2018 C 0 0 0 0 0 0 -0.0666 -8.4244 0.8207 C 0 0 0 0 0 0 0.1895 -9.6769 0.2311 C 0 0 0 0 0 0 -0.4056 -10.0248 -1.0003 C 0 0 0 0 0 0 -1.2664 -9.0894 -1.6333 C 0 0 0 0 0 0 -1.5161 -7.8398 -1.0313 C 0 0 0 0 0 0 -2.0667 -9.4121 -3.2181 S 0 0 0 0 0 0 -2.5554 -10.7976 -3.2140 O 0 0 0 0 0 0 -2.9927 -8.3142 -3.5313 O 0 0 0 0 0 0 -0.7683 -9.3777 -4.3595 N 0 0 1 0 0 0 0.0838 -8.2178 -4.6969 C 0 0 0 0 0 0 -0.7033 -6.8912 -4.6719 C 0 0 0 0 0 0 1.2696 -8.1581 -3.7116 C 0 0 0 0 0 0 0.5905 -8.4782 -6.1342 C 0 0 0 0 0 0 1.4982 -7.4809 -6.5528 O 0 0 0 0 0 0 -0.1015 -11.3896 -1.5951 C 0 0 0 0 0 0 -2.0151 0.2424 1.5488 C 0 0 0 0 0 0 3.8128 -1.4719 3.2683 H 0 0 0 0 0 0 3.5794 -0.2166 4.4928 H 0 0 0 0 0 0 3.0032 -1.8573 4.7918 H 0 0 0 0 0 0 2.2313 1.3625 3.1793 H 0 0 0 0 0 0 0.0596 1.9091 2.1409 H 0 0 0 0 0 0 1.0641 -2.7760 3.4598 H 0 0 0 0 0 0 -2.2597 -2.0453 2.3850 H 0 0 0 0 0 0 -3.8800 -2.8805 2.5600 H 0 0 0 0 0 0 -5.9308 -4.2194 2.2349 H 0 0 0 0 0 0 -5.7983 -6.4991 1.2653 H 0 0 0 0 0 0 -3.6142 -7.4535 0.6110 H 0 0 0 0 0 0 0.4061 -8.1667 1.7587 H 0 0 0 0 0 0 0.8518 -10.3674 0.7338 H 0 0 0 0 0 0 -2.1636 -7.1317 -1.5280 H 0 0 0 0 0 0 -0.2638 -10.2601 -4.3422 H 0 0 0 0 0 0 -1.0394 -6.6298 -3.6699 H 0 0 0 0 0 0 -0.0863 -6.0596 -5.0143 H 0 0 0 0 0 0 -1.5779 -6.9310 -5.3221 H 0 0 0 0 0 0 1.8362 -9.0892 -3.7021 H 0 0 0 0 0 0 1.9649 -7.3625 -3.9829 H 0 0 0 0 0 0 0.9508 -7.9485 -2.6921 H 0 0 0 0 0 0 1.0898 -9.4460 -6.2029 H 0 0 0 0 0 0 -0.2485 -8.5064 -6.8325 H 0 0 0 0 0 0 1.6959 -7.6152 -7.4672 H 0 0 0 0 0 0 0.2186 -11.3069 -2.6324 H 0 0 0 0 0 0 0.6952 -11.8930 -1.0468 H 0 0 0 0 0 0 -0.9847 -12.0281 -1.5530 H 0 0 0 0 0 0 -2.8362 0.0946 2.2499 H 0 0 0 0 0 0 -2.0268 1.2845 1.2291 H 0 0 0 0 0 0 -2.1882 -0.3776 0.6685 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 39 1 0 0 0 4 5 1 0 0 0 4 40 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 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 18 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 43 1 0 0 0 12 13 1 0 0 0 12 44 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 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 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 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 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 M END > ZINC02280406 > 16.8396 > 7.09009e-05 > 1 > 28_R_25_29_50 $$$$ ZINC02283812 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -13.5229 12.6114 2.5213 C 0 0 0 0 0 0 -12.4074 11.6761 2.0752 C 0 0 0 0 0 0 -11.3071 12.1455 1.8001 O 0 0 0 0 0 0 -12.7317 10.3736 2.0018 N 0 0 0 0 0 0 -11.9260 9.2622 1.6294 C 0 0 0 0 0 0 -10.5115 9.2843 1.6117 C 0 0 0 0 0 0 -9.7878 8.1330 1.2481 C 0 0 0 0 0 0 -10.4493 6.9394 0.9023 C 0 0 0 0 0 0 -11.8650 6.9144 0.9301 C 0 0 0 0 0 0 -12.5915 8.0646 1.2941 C 0 0 0 0 0 0 -9.6581 5.8652 0.5597 O 0 0 0 0 0 0 -10.2944 4.6444 0.1969 C 0 0 0 0 0 0 -9.3077 3.5432 -0.1621 C 0 0 0 0 0 0 -7.9172 3.7650 -0.0497 C 0 0 0 0 0 0 -6.9943 2.7521 -0.3789 C 0 0 0 0 0 0 -7.4799 1.5028 -0.8225 C 0 0 0 0 0 0 -8.8642 1.2730 -0.9340 C 0 0 0 0 0 0 -9.7936 2.2908 -0.6044 C 0 0 0 0 0 0 -11.1616 2.1326 -0.6890 O 0 0 0 0 0 0 -11.6719 0.8811 -1.1257 C 0 0 0 0 0 0 -5.5547 3.0244 -0.2506 C 0 0 0 0 0 0 -4.6556 2.1495 -0.5606 N 0 0 0 0 0 0 -3.3068 2.4090 -0.4160 N 0 0 0 0 0 0 -2.4940 1.9541 -1.4970 C 0 0 0 0 0 0 -1.1895 2.0438 -1.5464 N 0 0 0 0 0 0 -0.5679 2.6129 -0.4263 C 0 0 0 0 0 0 0.8171 2.8626 -0.1592 C 0 0 0 0 0 0 2.0336 2.6668 -0.8478 C 0 0 0 0 0 0 3.2727 3.0354 -0.2847 C 0 0 0 0 0 0 3.3011 3.6181 1.0079 C 0 0 0 0 0 0 2.1060 3.8268 1.7226 C 0 0 0 0 0 0 0.8813 3.4536 1.1455 C 0 0 0 0 0 0 -0.4273 3.5352 1.6036 N 0 0 0 0 0 0 -0.7663 3.8917 2.4851 H 0 0 0 0 0 0 -1.2809 3.0281 0.6455 C 0 0 0 0 0 0 -2.7363 2.9229 0.7246 C 0 0 0 0 0 0 -3.3327 3.2872 1.7415 O 0 0 0 0 0 0 4.3919 2.7963 -1.0503 O 0 0 0 0 0 0 5.6588 3.1548 -0.5189 C 0 0 0 0 0 0 -13.8891 12.3296 3.5084 H 0 0 0 0 0 0 -13.1570 13.6373 2.5763 H 0 0 0 0 0 0 -14.3515 12.5850 1.8139 H 0 0 0 0 0 0 -13.6954 10.1617 2.2012 H 0 0 0 0 0 0 -9.9554 10.1699 1.8797 H 0 0 0 0 0 0 -8.7084 8.1663 1.2367 H 0 0 0 0 0 0 -12.4195 6.0242 0.6766 H 0 0 0 0 0 0 -13.6703 8.0158 1.3059 H 0 0 0 0 0 0 -10.9443 4.8103 -0.6640 H 0 0 0 0 0 0 -10.9106 4.2869 1.0234 H 0 0 0 0 0 0 -7.5553 4.7235 0.2941 H 0 0 0 0 0 0 -6.7938 0.7080 -1.0781 H 0 0 0 0 0 0 -9.1859 0.3014 -1.2753 H 0 0 0 0 0 0 -11.3433 0.6478 -2.1394 H 0 0 0 0 0 0 -11.3776 0.0736 -0.4539 H 0 0 0 0 0 0 -12.7611 0.9205 -1.1345 H 0 0 0 0 0 0 -5.2590 4.0089 0.1163 H 0 0 0 0 0 0 -3.0621 1.5109 -2.3173 H 0 0 0 0 0 0 2.0059 2.2228 -1.8306 H 0 0 0 0 0 0 4.2295 3.9134 1.4727 H 0 0 0 0 0 0 2.1340 4.2701 2.7058 H 0 0 0 0 0 0 5.7216 4.2267 -0.3269 H 0 0 0 0 0 0 5.8745 2.6082 0.4001 H 0 0 0 0 0 0 6.4354 2.9037 -1.2412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 26 35 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 38 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 38 39 1 0 0 0 39 61 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 M END > ZINC02283812 > 26.2624 > 9.63734e-05 > 1 $$$$ ZINC02284108 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 9.2966 -10.9571 -2.8666 C 0 0 0 0 0 0 7.8457 -10.5765 -2.6562 C 0 0 0 0 0 0 7.0608 -11.2783 -1.7160 C 0 0 0 0 0 0 5.7094 -10.9289 -1.5237 C 0 0 0 0 0 0 5.1461 -9.8801 -2.2761 C 0 0 0 0 0 0 5.9240 -9.1737 -3.2141 C 0 0 0 0 0 0 7.2750 -9.5254 -3.4060 C 0 0 0 0 0 0 3.4440 -9.4021 -2.0020 S 0 0 0 0 0 0 2.7265 -10.5423 -1.4067 O 0 0 0 0 0 0 2.9421 -8.7942 -3.2479 O 0 0 0 0 0 0 3.5955 -8.1266 -0.7868 C 0 0 0 0 0 0 4.0012 -8.3377 0.5627 C 0 0 0 0 0 0 4.0605 -7.1101 1.2680 C 0 0 0 0 0 0 4.4047 -6.9648 2.5788 N 0 0 0 0 0 0 4.7093 -8.1355 3.1920 C 0 0 0 0 0 0 5.0809 -8.1198 4.5527 C 0 0 0 0 0 0 5.4085 -9.3062 5.2341 C 0 0 0 0 0 0 5.3673 -10.5347 4.5540 C 0 0 0 0 0 0 4.9992 -10.5691 3.1968 C 0 0 0 0 0 0 4.6678 -9.3901 2.4975 C 0 0 0 0 0 0 4.3197 -9.4806 1.1879 N 0 0 0 0 0 0 3.7151 -6.1313 0.3447 N 0 0 0 0 0 0 3.4513 -6.7598 -0.8762 C 0 0 0 0 0 0 3.0813 -6.0419 -2.0162 N 0 0 0 0 0 0 3.6480 -4.7050 0.5927 C 0 0 0 0 0 0 2.1884 -4.2386 0.7528 C 0 0 0 0 0 0 2.0477 -2.8007 0.5522 N 0 0 0 0 0 0 2.1294 -2.2093 -0.6463 C 0 0 0 0 0 0 2.3492 -2.8356 -1.6824 O 0 0 0 0 0 0 1.8682 -0.7313 -0.6622 C 0 0 0 0 0 0 1.2440 -0.1429 -1.7818 C 0 0 0 0 0 0 1.0039 1.2443 -1.8183 C 0 0 0 0 0 0 1.3909 2.0727 -0.7471 C 0 0 0 0 0 0 2.0339 1.4855 0.3708 C 0 0 0 0 0 0 2.2736 0.0971 0.4095 C 0 0 0 0 0 0 1.1166 3.4171 -0.8680 O 0 0 0 0 0 0 1.5079 4.2797 0.1897 C 0 0 0 0 0 0 9.3762 -11.7213 -3.6401 H 0 0 0 0 0 0 9.8862 -10.0933 -3.1753 H 0 0 0 0 0 0 9.7337 -11.3508 -1.9485 H 0 0 0 0 0 0 7.4886 -12.0862 -1.1398 H 0 0 0 0 0 0 5.0998 -11.4555 -0.8028 H 0 0 0 0 0 0 5.4777 -8.3704 -3.7829 H 0 0 0 0 0 0 7.8679 -8.9865 -4.1314 H 0 0 0 0 0 0 5.1146 -7.1785 5.0809 H 0 0 0 0 0 0 5.6898 -9.2716 6.2769 H 0 0 0 0 0 0 5.6156 -11.4511 5.0702 H 0 0 0 0 0 0 4.9663 -11.5166 2.6790 H 0 0 0 0 0 0 2.9124 -5.0402 -2.0742 H 0 0 0 0 0 0 2.8295 -6.5380 -2.8690 H 0 0 0 0 0 0 4.1427 -4.2075 -0.2420 H 0 0 0 0 0 0 4.2303 -4.4629 1.4823 H 0 0 0 0 0 0 1.8169 -4.5080 1.7418 H 0 0 0 0 0 0 1.5416 -4.7499 0.0362 H 0 0 0 0 0 0 1.7998 -2.2241 1.3405 H 0 0 0 0 0 0 0.9458 -0.7595 -2.6186 H 0 0 0 0 0 0 0.5202 1.6808 -2.6801 H 0 0 0 0 0 0 2.3588 2.0812 1.2098 H 0 0 0 0 0 0 2.7838 -0.3200 1.2651 H 0 0 0 0 0 0 2.5884 4.2638 0.3380 H 0 0 0 0 0 0 1.2247 5.3028 -0.0575 H 0 0 0 0 0 0 1.0097 4.0165 1.1238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 23 2 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 13 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 45 1 0 0 0 17 18 1 0 0 0 17 46 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 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC02284108 > 83.5191 > 5.664e-05 > 1 $$$$ ZINC02293776 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -8.2793 0.8583 -4.4199 C 0 0 0 0 0 0 -7.3340 -0.0945 -3.7063 C 0 0 0 0 0 0 -7.8845 -1.1587 -2.9602 C 0 0 0 0 0 0 -7.0482 -2.0597 -2.2742 C 0 0 0 0 0 0 -5.6450 -1.9169 -2.3082 C 0 0 0 0 0 0 -5.0962 -0.8562 -3.0582 C 0 0 0 0 0 0 -5.9219 0.0490 -3.7553 C 0 0 0 0 0 0 -5.1024 1.3518 -4.7004 S 0 0 0 0 0 0 -5.7441 2.6288 -4.3600 O 0 0 0 0 0 0 -3.6458 1.1977 -4.5747 O 0 0 0 0 0 0 -5.5387 1.0135 -6.3397 N 0 0 1 0 0 0 -4.9324 -0.0122 -7.2089 C 0 0 0 0 0 0 -4.7787 -1.3575 -6.4756 C 0 0 0 0 0 0 -5.8755 -0.2031 -8.4094 C 0 0 0 0 0 0 -3.5675 0.4901 -7.7132 C 0 0 0 0 0 0 -4.7736 -2.8715 -1.5974 C 0 0 0 0 0 0 -3.8537 -2.5095 -0.5787 C 0 0 0 0 0 0 -3.7060 -1.1805 -0.1083 C 0 0 0 0 0 0 -2.7741 -0.8856 0.9058 C 0 0 0 0 0 0 -1.9900 -1.9121 1.4648 C 0 0 0 0 0 0 -2.1335 -3.2388 1.0122 C 0 0 0 0 0 0 -3.0651 -3.5442 -0.0136 C 0 0 0 0 0 0 -3.2590 -4.8589 -0.5106 C 0 0 0 0 0 0 -4.1683 -5.1283 -1.4756 N 0 0 0 0 0 0 -4.9124 -4.1546 -2.0067 N 0 0 0 0 0 0 -2.5223 -5.8861 -0.0403 N 0 0 0 0 0 0 -2.4310 -7.2016 -0.3125 C 0 0 0 0 0 0 -3.5804 -7.9999 -0.4943 C 0 0 0 0 0 0 -3.4576 -9.3777 -0.7600 C 0 0 0 0 0 0 -2.1802 -9.9775 -0.8501 C 0 0 0 0 0 0 -1.0341 -9.1811 -0.6399 C 0 0 0 0 0 0 -1.1575 -7.8029 -0.3756 C 0 0 0 0 0 0 -2.0286 -11.4460 -1.1239 C 0 0 0 0 0 0 -1.0924 -12.0909 -0.6568 O 0 0 0 0 0 0 -2.9334 -11.9725 -1.9559 N 0 0 0 0 0 0 -2.9339 -13.3667 -2.3744 C 0 0 0 0 0 0 -8.1101 0.8473 -5.4952 H 0 0 0 0 0 0 -9.3206 0.5822 -4.2516 H 0 0 0 0 0 0 -8.1526 1.8771 -4.0533 H 0 0 0 0 0 0 -8.9554 -1.2952 -2.9089 H 0 0 0 0 0 0 -7.4839 -2.8770 -1.7158 H 0 0 0 0 0 0 -4.0230 -0.7429 -3.1100 H 0 0 0 0 0 0 -6.5036 1.2607 -6.5431 H 0 0 0 0 0 0 -5.7246 -1.7076 -6.0609 H 0 0 0 0 0 0 -4.4177 -2.1330 -7.1524 H 0 0 0 0 0 0 -4.0539 -1.2953 -5.6639 H 0 0 0 0 0 0 -6.0159 0.7277 -8.9610 H 0 0 0 0 0 0 -5.4775 -0.9365 -9.1122 H 0 0 0 0 0 0 -6.8594 -0.5559 -8.0974 H 0 0 0 0 0 0 -2.8480 0.6035 -6.9024 H 0 0 0 0 0 0 -3.1297 -0.2041 -8.4312 H 0 0 0 0 0 0 -3.6554 1.4592 -8.2059 H 0 0 0 0 0 0 -4.3068 -0.3803 -0.5140 H 0 0 0 0 0 0 -2.6630 0.1300 1.2609 H 0 0 0 0 0 0 -1.2820 -1.6790 2.2484 H 0 0 0 0 0 0 -1.5365 -4.0093 1.4717 H 0 0 0 0 0 0 -1.7380 -5.5420 0.4833 H 0 0 0 0 0 0 -4.5649 -7.5592 -0.4288 H 0 0 0 0 0 0 -4.3549 -9.9657 -0.8817 H 0 0 0 0 0 0 -0.0527 -9.6322 -0.6864 H 0 0 0 0 0 0 -0.2624 -7.2165 -0.2298 H 0 0 0 0 0 0 -3.6302 -11.3513 -2.3357 H 0 0 0 0 0 0 -2.0081 -13.6118 -2.8974 H 0 0 0 0 0 0 -3.0228 -14.0282 -1.5112 H 0 0 0 0 0 0 -3.7697 -13.5633 -3.0456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 42 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 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 15 52 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 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 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 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC02293776 > 23.998 > 8.24226e-05 > 1 > 11_R_8_12_43 $$$$ ZINC02296465 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 9.0374 -3.4057 2.1915 C 0 0 0 0 0 0 9.8390 -2.0956 2.1124 C 0 0 0 0 0 0 8.9982 -0.9569 1.7101 N 0 0 0 0 0 0 8.9238 -0.7421 0.2537 C 0 0 0 0 0 0 10.1596 -0.0141 -0.3045 C 0 0 0 0 0 0 8.2659 -0.2843 2.6387 C 0 0 0 0 0 0 8.2388 -0.6039 3.8273 O 0 0 0 0 0 0 7.4366 0.8881 2.1957 C 0 0 0 0 0 0 8.0416 2.0611 1.6937 C 0 0 0 0 0 0 7.2501 3.1534 1.2872 C 0 0 0 0 0 0 5.8449 3.0882 1.3830 C 0 0 0 0 0 0 5.2410 1.9291 1.9151 C 0 0 0 0 0 0 6.0328 0.8389 2.3250 C 0 0 0 0 0 0 5.1100 4.1495 1.0015 N 0 0 0 0 0 0 3.9849 4.3161 0.2770 C 0 0 0 0 0 0 3.4492 5.6116 0.0591 C 0 0 0 0 0 0 4.0257 6.7841 0.6120 C 0 0 0 0 0 0 3.4431 8.0428 0.3653 C 0 0 0 0 0 0 2.2828 8.1416 -0.4250 C 0 0 0 0 0 0 1.6997 6.9822 -0.9730 C 0 0 0 0 0 0 2.2822 5.7103 -0.7415 C 0 0 0 0 0 0 1.7450 4.5043 -1.2652 C 0 0 0 0 0 0 2.3057 3.3022 -0.9939 N 0 0 0 0 0 0 3.4035 3.2096 -0.2392 N 0 0 0 0 0 0 0.5577 4.4292 -2.1400 C 0 0 0 0 0 0 -0.5536 3.6387 -1.7763 C 0 0 0 0 0 0 -1.6845 3.5490 -2.6101 C 0 0 0 0 0 0 -1.7319 4.2525 -3.8325 C 0 0 0 0 0 0 -0.6172 5.0476 -4.2080 C 0 0 0 0 0 0 0.5123 5.1232 -3.3678 C 0 0 0 0 0 0 -0.5822 6.0240 -5.7260 S 0 0 0 0 0 0 0.7321 6.6696 -5.8545 O 0 0 0 0 0 0 -1.1435 5.2284 -6.8254 O 0 0 0 0 0 0 -1.7122 7.2725 -5.4000 N 0 0 2 0 0 0 -1.3856 8.2904 -4.4026 C 0 0 0 0 0 0 -2.9657 4.1080 -4.7085 C 0 0 0 0 0 0 8.2388 -3.3374 2.9315 H 0 0 0 0 0 0 8.5849 -3.6591 1.2326 H 0 0 0 0 0 0 9.6817 -4.2356 2.4824 H 0 0 0 0 0 0 10.6632 -2.2235 1.4112 H 0 0 0 0 0 0 10.3118 -1.8943 3.0760 H 0 0 0 0 0 0 8.8333 -1.7114 -0.2379 H 0 0 0 0 0 0 8.0188 -0.2066 -0.0359 H 0 0 0 0 0 0 11.0747 -0.5833 -0.1429 H 0 0 0 0 0 0 10.0592 0.1364 -1.3798 H 0 0 0 0 0 0 10.2975 0.9660 0.1482 H 0 0 0 0 0 0 9.1165 2.1312 1.6302 H 0 0 0 0 0 0 7.7345 4.0365 0.8976 H 0 0 0 0 0 0 4.1663 1.8691 2.0112 H 0 0 0 0 0 0 5.5592 -0.0422 2.7339 H 0 0 0 0 0 0 5.5942 5.0217 1.1111 H 0 0 0 0 0 0 4.8995 6.7316 1.2407 H 0 0 0 0 0 0 3.8808 8.9362 0.7898 H 0 0 0 0 0 0 1.8373 9.1106 -0.6044 H 0 0 0 0 0 0 0.8016 7.0776 -1.5624 H 0 0 0 0 0 0 -0.5272 3.0833 -0.8486 H 0 0 0 0 0 0 -2.5123 2.9243 -2.3053 H 0 0 0 0 0 0 1.3598 5.7207 -3.6716 H 0 0 0 0 0 0 -2.6601 6.9067 -5.3512 H 0 0 0 0 0 0 -0.4313 8.7604 -4.6459 H 0 0 0 0 0 0 -2.1553 9.0621 -4.3867 H 0 0 0 0 0 0 -1.3122 7.8443 -3.4106 H 0 0 0 0 0 0 -2.7243 3.5448 -5.6109 H 0 0 0 0 0 0 -3.7608 3.5716 -4.1899 H 0 0 0 0 0 0 -3.3634 5.0776 -5.0032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 5 46 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 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 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 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 36 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC02296465 > 54.6535 > 4.64847e-05 > 1 > 34_S_31_35_59 $$$$ ZINC02298927 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 6.5237 6.4656 -4.7053 C 0 0 0 0 0 0 5.1785 6.1286 -5.3538 C 0 0 0 0 0 0 4.9230 4.7427 -5.2031 O 0 0 0 0 0 0 3.7888 4.2336 -5.6992 C 0 0 0 0 0 0 2.9187 4.8634 -6.3021 O 0 0 0 0 0 0 3.6636 2.7339 -5.4641 C 0 0 0 0 0 0 2.3213 2.2290 -5.7475 N 0 0 2 0 0 0 2.1056 0.5441 -5.9031 S 0 0 0 0 0 0 0.7195 0.3337 -6.3391 O 0 0 0 0 0 0 3.2300 0.0577 -6.7157 O 0 0 0 0 0 0 2.3119 -0.0468 -4.2104 C 0 0 0 0 0 0 3.4409 -0.8446 -3.9346 C 0 0 0 0 0 0 3.7027 -1.3112 -2.6288 C 0 0 0 0 0 0 2.7945 -0.9767 -1.6017 C 0 0 0 0 0 0 1.6609 -0.1847 -1.8660 C 0 0 0 0 0 0 1.4088 0.2926 -3.1698 C 0 0 0 0 0 0 0.1701 1.1395 -3.4133 C 0 0 0 0 0 0 4.8873 -2.1440 -2.3435 C 0 0 0 0 0 0 6.2269 -1.7340 -2.5742 C 0 0 0 0 0 0 6.5675 -0.4498 -3.0697 C 0 0 0 0 0 0 7.9169 -0.1035 -3.2778 C 0 0 0 0 0 0 8.9365 -1.0287 -2.9859 C 0 0 0 0 0 0 8.6120 -2.3043 -2.4832 C 0 0 0 0 0 0 7.2552 -2.6642 -2.2754 C 0 0 0 0 0 0 6.8643 -3.9293 -1.7655 C 0 0 0 0 0 0 5.5652 -4.2399 -1.5539 N 0 0 0 0 0 0 4.5966 -3.3643 -1.8351 N 0 0 0 0 0 0 7.7881 -4.8723 -1.4871 N 0 0 0 0 0 0 7.7566 -6.1414 -1.0376 C 0 0 0 0 0 0 6.9094 -6.5325 0.0204 C 0 0 0 0 0 0 6.9130 -7.8615 0.4853 C 0 0 0 0 0 0 7.7741 -8.8228 -0.0985 C 0 0 0 0 0 0 8.6241 -8.4221 -1.1475 C 0 0 0 0 0 0 8.6199 -7.0939 -1.6143 C 0 0 0 0 0 0 7.8445 -10.1417 0.2921 O 0 0 0 0 0 0 6.9655 -10.5828 1.3165 C 0 0 0 0 0 0 6.5179 6.2253 -3.6419 H 0 0 0 0 0 0 7.3355 5.9083 -5.1732 H 0 0 0 0 0 0 6.7462 7.5279 -4.8064 H 0 0 0 0 0 0 5.1951 6.3899 -6.4130 H 0 0 0 0 0 0 4.3797 6.7063 -4.8860 H 0 0 0 0 0 0 3.9292 2.4986 -4.4335 H 0 0 0 0 0 0 4.3874 2.2365 -6.1107 H 0 0 0 0 0 0 1.9267 2.7064 -6.5585 H 0 0 0 0 0 0 4.1165 -1.1052 -4.7362 H 0 0 0 0 0 0 2.9697 -1.3436 -0.5995 H 0 0 0 0 0 0 0.9821 0.0482 -1.0578 H 0 0 0 0 0 0 -0.5203 0.6239 -4.0813 H 0 0 0 0 0 0 -0.3627 1.3425 -2.4842 H 0 0 0 0 0 0 0.4296 2.0997 -3.8579 H 0 0 0 0 0 0 5.8007 0.2781 -3.2833 H 0 0 0 0 0 0 8.1740 0.8764 -3.6563 H 0 0 0 0 0 0 9.9709 -0.7536 -3.1409 H 0 0 0 0 0 0 9.4122 -2.9860 -2.2459 H 0 0 0 0 0 0 8.6693 -4.6280 -1.9005 H 0 0 0 0 0 0 6.2463 -5.8153 0.4820 H 0 0 0 0 0 0 6.2432 -8.1144 1.2919 H 0 0 0 0 0 0 9.2846 -9.1462 -1.6006 H 0 0 0 0 0 0 9.2801 -6.8227 -2.4243 H 0 0 0 0 0 0 7.1263 -11.6458 1.4955 H 0 0 0 0 0 0 7.1523 -10.0587 2.2547 H 0 0 0 0 0 0 5.9211 -10.4512 1.0298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 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 45 1 0 0 0 13 14 1 0 0 0 13 18 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 48 1 0 0 0 17 49 1 0 0 0 17 50 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 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 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 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02298927 > 3.66913 > 9.1777e-05 > 1 > 7_R_8_6_44 $$$$ ZINC02299222 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -8.3076 0.8355 -4.4215 C 0 0 0 0 0 0 -7.3549 -0.1200 -3.7215 C 0 0 0 0 0 0 -7.8956 -1.2182 -3.0189 C 0 0 0 0 0 0 -7.0524 -2.1232 -2.3468 C 0 0 0 0 0 0 -5.6521 -1.9507 -2.3513 C 0 0 0 0 0 0 -5.1131 -0.8555 -3.0575 C 0 0 0 0 0 0 -5.9455 0.0540 -3.7408 C 0 0 0 0 0 0 -5.1379 1.4026 -4.6301 S 0 0 0 0 0 0 -5.8187 2.6537 -4.2695 O 0 0 0 0 0 0 -3.6810 1.2807 -4.4752 O 0 0 0 0 0 0 -5.5290 1.1000 -6.2877 N 0 0 1 0 0 0 -4.8770 0.1152 -7.1713 C 0 0 0 0 0 0 -4.7045 -1.2463 -6.4728 C 0 0 0 0 0 0 -5.7880 -0.0652 -8.3978 C 0 0 0 0 0 0 -3.5148 0.6664 -7.6299 C 0 0 0 0 0 0 -4.7731 -2.9099 -1.6562 C 0 0 0 0 0 0 -3.8766 -2.5626 -0.6120 C 0 0 0 0 0 0 -3.7629 -1.2466 -0.0976 C 0 0 0 0 0 0 -2.8529 -0.9659 0.9402 C 0 0 0 0 0 0 -2.0572 -1.9942 1.4792 C 0 0 0 0 0 0 -2.1671 -3.3083 0.9828 C 0 0 0 0 0 0 -3.0763 -3.5992 -0.0671 C 0 0 0 0 0 0 -3.2360 -4.9011 -0.6083 C 0 0 0 0 0 0 -4.1247 -5.1572 -1.5955 N 0 0 0 0 0 0 -4.8797 -4.1817 -2.1076 N 0 0 0 0 0 0 -2.4854 -5.9276 -0.1586 N 0 0 0 0 0 0 -2.3648 -7.2333 -0.4657 C 0 0 0 0 0 0 -3.4935 -8.0481 -0.6948 C 0 0 0 0 0 0 -3.3384 -9.4163 -0.9918 C 0 0 0 0 0 0 -2.0491 -9.9969 -1.0578 C 0 0 0 0 0 0 -0.9234 -9.1766 -0.8185 C 0 0 0 0 0 0 -1.0793 -7.8081 -0.5225 C 0 0 0 0 0 0 -1.8479 -11.4416 -1.3720 C 0 0 0 0 0 0 -0.7394 -11.9773 -1.4287 O 0 0 0 0 0 0 -3.0009 -12.1010 -1.5853 O 0 0 0 0 0 0 -2.9612 -13.4819 -1.8982 C 0 0 0 0 0 0 -8.1115 0.8724 -5.4917 H 0 0 0 0 0 0 -9.3449 0.5260 -4.2914 H 0 0 0 0 0 0 -8.2170 1.8417 -4.0118 H 0 0 0 0 0 0 -8.9641 -1.3784 -2.9911 H 0 0 0 0 0 0 -7.4802 -2.9670 -1.8227 H 0 0 0 0 0 0 -4.0417 -0.7187 -3.0867 H 0 0 0 0 0 0 -6.4960 1.3259 -6.5051 H 0 0 0 0 0 0 -5.6497 -1.6317 -6.0889 H 0 0 0 0 0 0 -4.3095 -1.9928 -7.1630 H 0 0 0 0 0 0 -3.9988 -1.1892 -5.6441 H 0 0 0 0 0 0 -5.9405 0.8771 -8.9262 H 0 0 0 0 0 0 -5.3555 -0.7678 -9.1116 H 0 0 0 0 0 0 -6.7689 -0.4518 -8.1184 H 0 0 0 0 0 0 -2.8167 0.7748 -6.8000 H 0 0 0 0 0 0 -3.0434 0.0042 -8.3568 H 0 0 0 0 0 0 -3.6171 1.6464 -8.0973 H 0 0 0 0 0 0 -4.3733 -0.4460 -0.4877 H 0 0 0 0 0 0 -2.7677 0.0399 1.3287 H 0 0 0 0 0 0 -1.3663 -1.7721 2.2811 H 0 0 0 0 0 0 -1.5623 -4.0814 1.4275 H 0 0 0 0 0 0 -1.7151 -5.5829 0.3846 H 0 0 0 0 0 0 -4.4880 -7.6280 -0.6475 H 0 0 0 0 0 0 -4.2240 -10.0088 -1.1684 H 0 0 0 0 0 0 0.0715 -9.5969 -0.8643 H 0 0 0 0 0 0 -0.1989 -7.2071 -0.3498 H 0 0 0 0 0 0 -2.3994 -13.6558 -2.8169 H 0 0 0 0 0 0 -2.4946 -14.0496 -1.0921 H 0 0 0 0 0 0 -3.9733 -13.8601 -2.0405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 42 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 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 15 52 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 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 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 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC02299222 > 31.2279 > 7.93449e-05 > 1 > 11_R_8_12_43 $$$$ ZINC02304207 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 12.5869 -8.6717 5.0998 C 0 0 0 0 0 0 14.0061 -8.5860 5.6439 C 0 0 0 0 0 0 14.2180 -8.9026 7.0037 C 0 0 0 0 0 0 15.5062 -8.8381 7.5642 C 0 0 0 0 0 0 16.5995 -8.4608 6.7663 C 0 0 0 0 0 0 16.4007 -8.1437 5.4097 C 0 0 0 0 0 0 15.1084 -8.1930 4.8329 C 0 0 0 0 0 0 14.9491 -7.8501 3.3747 C 0 0 0 0 0 0 14.2636 -8.5448 2.6276 O 0 0 0 0 0 0 15.5615 -6.7091 3.0264 N 0 0 0 0 0 0 15.6532 -6.1016 1.7535 C 0 0 0 0 0 0 15.3579 -6.7240 0.6048 N 0 0 0 0 0 0 15.5538 -5.9062 -0.4960 N 0 0 0 0 0 0 15.9780 -4.6828 -0.1513 C 0 0 0 0 0 0 16.2229 -4.4497 1.5767 S 0 0 0 0 0 0 16.2046 -3.6025 -1.1600 C 0 0 0 0 0 0 14.8815 -2.8730 -1.4096 C 0 0 0 0 0 0 14.8516 -1.6440 -1.3566 O 0 0 0 0 0 0 13.8058 -3.6275 -1.6932 N 0 0 0 0 0 0 12.5647 -3.1358 -1.9128 N 0 0 0 0 0 0 11.6201 -3.9917 -2.0777 C 0 0 0 0 0 0 10.2274 -3.5852 -2.3230 C 0 0 0 0 0 0 9.8575 -2.2261 -2.4086 C 0 0 0 0 0 0 8.5182 -1.8666 -2.6439 C 0 0 0 0 0 0 7.5221 -2.8619 -2.7976 C 0 0 0 0 0 0 7.8835 -4.2259 -2.7125 C 0 0 0 0 0 0 9.2364 -4.5771 -2.4758 C 0 0 0 0 0 0 6.8703 -5.1500 -2.8683 O 0 0 0 0 0 0 7.1895 -6.5306 -2.7877 C 0 0 0 0 0 0 6.1917 -2.5836 -3.0305 O 0 0 0 0 0 0 5.7769 -1.2257 -3.1013 C 0 0 0 0 0 0 4.2840 -1.0828 -3.3450 C 0 0 0 0 0 0 3.4178 -2.1920 -3.2276 C 0 0 0 0 0 0 2.0347 -2.0389 -3.4470 C 0 0 0 0 0 0 1.5093 -0.7758 -3.7814 C 0 0 0 0 0 0 2.3679 0.3346 -3.8952 C 0 0 0 0 0 0 3.7512 0.1811 -3.6759 C 0 0 0 0 0 0 12.4984 -9.5065 4.4034 H 0 0 0 0 0 0 11.8600 -8.8259 5.8974 H 0 0 0 0 0 0 12.3117 -7.7559 4.5760 H 0 0 0 0 0 0 13.3885 -9.2020 7.6285 H 0 0 0 0 0 0 15.6554 -9.0869 8.6051 H 0 0 0 0 0 0 17.5916 -8.4247 7.1931 H 0 0 0 0 0 0 17.2586 -7.8802 4.8077 H 0 0 0 0 0 0 15.9863 -6.2093 3.7884 H 0 0 0 0 0 0 16.5757 -4.0310 -2.0910 H 0 0 0 0 0 0 16.9551 -2.9044 -0.7892 H 0 0 0 0 0 0 13.8951 -4.6364 -1.6921 H 0 0 0 0 0 0 11.8363 -5.0611 -2.0356 H 0 0 0 0 0 0 10.5999 -1.4482 -2.2944 H 0 0 0 0 0 0 8.2832 -0.8155 -2.7022 H 0 0 0 0 0 0 9.5331 -5.6120 -2.4069 H 0 0 0 0 0 0 6.2819 -7.1169 -2.9310 H 0 0 0 0 0 0 7.8960 -6.8229 -3.5656 H 0 0 0 0 0 0 7.5973 -6.7896 -1.8097 H 0 0 0 0 0 0 6.3046 -0.7205 -3.9119 H 0 0 0 0 0 0 6.0150 -0.7130 -2.1680 H 0 0 0 0 0 0 3.8114 -3.1654 -2.9702 H 0 0 0 0 0 0 1.3781 -2.8922 -3.3580 H 0 0 0 0 0 0 0.4484 -0.6592 -3.9496 H 0 0 0 0 0 0 1.9654 1.3042 -4.1503 H 0 0 0 0 0 0 4.4044 1.0371 -3.7631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 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 45 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 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 49 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 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC02304207 > 20.3612 > 4.87729e-05 > 1 $$$$ ZINC02307595 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 16.0424 2.7556 -3.3943 C 0 0 0 0 0 0 14.7218 3.2415 -3.5862 O 0 0 0 0 0 0 13.6758 2.5104 -3.0669 C 0 0 0 0 0 0 13.8265 1.2927 -2.3668 C 0 0 0 0 0 0 12.6956 0.6177 -1.8745 C 0 0 0 0 0 0 11.3949 1.1359 -2.0599 C 0 0 0 0 0 0 11.2277 2.3580 -2.7710 C 0 0 0 0 0 0 12.3804 3.0248 -3.2616 C 0 0 0 0 0 0 9.9523 2.8424 -2.9855 O 0 0 0 0 0 0 9.7893 4.1477 -3.5195 C 0 0 0 0 0 0 10.2823 0.3458 -1.4885 C 0 0 0 0 0 0 9.1052 0.8142 -1.2702 N 0 0 0 0 0 0 8.1861 -0.0310 -0.7477 N 0 0 0 0 0 0 6.9471 0.3374 -0.3785 C 0 0 0 0 0 0 6.5302 1.4942 -0.4859 O 0 0 0 0 0 0 6.0268 -0.7526 0.2034 C 0 0 1 0 0 0 5.9927 -1.5735 -0.5107 H 0 0 0 0 0 0 6.5437 -1.2485 1.5478 C 0 0 0 0 0 0 7.5613 -2.3380 1.6461 C 0 0 0 0 0 0 8.0201 -3.0692 0.5204 C 0 0 0 0 0 0 8.9969 -4.0733 0.6654 C 0 0 0 0 0 0 9.5247 -4.3689 1.9347 C 0 0 0 0 0 0 9.0654 -3.6671 3.0639 C 0 0 0 0 0 0 8.0843 -2.6609 2.9262 C 0 0 0 0 0 0 7.5693 -1.9319 4.1352 C 0 0 0 0 0 0 7.9891 -2.1534 5.2675 O 0 0 0 0 0 0 6.6133 -1.0234 3.8738 N 0 0 0 0 0 0 6.2237 -0.5135 4.6528 H 0 0 0 0 0 0 6.1247 -0.6711 2.6333 N 0 0 0 0 0 0 4.6718 -0.2106 0.2882 N 0 0 0 0 0 0 3.5687 -0.7788 -0.1996 C 0 0 0 0 0 0 3.5426 -1.9327 -0.6242 O 0 0 0 0 0 0 2.3284 0.0638 -0.1353 C 0 0 0 0 0 0 1.0722 -0.5508 0.0607 C 0 0 0 0 0 0 -0.1027 0.2252 0.1101 C 0 0 0 0 0 0 -0.0306 1.6224 -0.0468 C 0 0 0 0 0 0 1.2154 2.2426 -0.2599 C 0 0 0 0 0 0 2.3908 1.4671 -0.3089 C 0 0 0 0 0 0 16.2917 2.6855 -2.3347 H 0 0 0 0 0 0 16.1810 1.7812 -3.8647 H 0 0 0 0 0 0 16.7497 3.4461 -3.8536 H 0 0 0 0 0 0 14.7978 0.8556 -2.1929 H 0 0 0 0 0 0 12.8406 -0.3086 -1.3380 H 0 0 0 0 0 0 12.3003 3.9495 -3.8108 H 0 0 0 0 0 0 8.7296 4.4025 -3.5200 H 0 0 0 0 0 0 10.3068 4.8953 -2.9168 H 0 0 0 0 0 0 10.1410 4.2031 -4.5503 H 0 0 0 0 0 0 10.5008 -0.6910 -1.2276 H 0 0 0 0 0 0 8.4939 -0.9811 -0.6157 H 0 0 0 0 0 0 7.6325 -2.8972 -0.4713 H 0 0 0 0 0 0 9.3360 -4.6281 -0.1982 H 0 0 0 0 0 0 10.2706 -5.1434 2.0471 H 0 0 0 0 0 0 9.4596 -3.9064 4.0425 H 0 0 0 0 0 0 4.6179 0.7498 0.5931 H 0 0 0 0 0 0 1.0121 -1.6244 0.1745 H 0 0 0 0 0 0 -1.0590 -0.2535 0.2645 H 0 0 0 0 0 0 -0.9318 2.2174 -0.0117 H 0 0 0 0 0 0 1.2697 3.3136 -0.3924 H 0 0 0 0 0 0 3.3362 1.9588 -0.4927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 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 30 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 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 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 37 38 1 0 0 0 37 58 1 0 0 0 38 59 1 0 0 0 M END > ZINC02307595 > 16_R_30_14_18_17 > 28.7245 > 4.75861e-05 > 1 > 16_R_30_14_18_17 $$$$ ZINC02307595 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 16.1321 3.0001 -2.9058 C 0 0 0 0 0 0 14.8238 3.3028 -3.3681 O 0 0 0 0 0 0 13.7695 2.5702 -2.8681 C 0 0 0 0 0 0 13.9042 1.5139 -1.9394 C 0 0 0 0 0 0 12.7661 0.8223 -1.4880 C 0 0 0 0 0 0 11.4736 1.1661 -1.9409 C 0 0 0 0 0 0 11.3240 2.2218 -2.8837 C 0 0 0 0 0 0 12.4834 2.9076 -3.3297 C 0 0 0 0 0 0 10.0638 2.5245 -3.3601 O 0 0 0 0 0 0 9.8749 3.7283 -4.0886 C 0 0 0 0 0 0 10.3482 0.3814 -1.3897 C 0 0 0 0 0 0 9.1303 0.7925 -1.3711 N 0 0 0 0 0 0 8.2024 -0.0397 -0.8433 N 0 0 0 0 0 0 6.9141 0.2926 -0.6394 C 0 0 0 0 0 0 6.4606 1.4072 -0.9122 O 0 0 0 0 0 0 5.9787 -0.7942 -0.0691 C 0 0 1 0 0 0 5.9117 -1.5887 -0.8103 H 0 0 0 0 0 0 6.6089 -1.2824 1.2119 C 0 0 0 0 0 0 7.5258 -2.3677 1.2999 C 0 0 0 0 0 0 7.9204 -3.1533 0.1840 C 0 0 0 0 0 0 8.8468 -4.2039 0.3480 C 0 0 0 0 0 0 9.3933 -4.4792 1.6158 C 0 0 0 0 0 0 9.0090 -3.7061 2.7273 C 0 0 0 0 0 0 8.0767 -2.6561 2.5737 C 0 0 0 0 0 0 7.6667 -1.8585 3.6650 C 0 0 0 0 0 0 8.1518 -2.0748 4.9163 O 0 0 0 0 0 0 6.7907 -0.8468 3.5217 N 0 0 0 0 0 0 7.7406 -1.4520 5.4954 H 0 0 0 0 0 0 6.2787 -0.5639 2.3220 N 0 0 0 0 0 0 4.6461 -0.2485 0.1765 N 0 0 0 0 0 0 3.5051 -0.7630 -0.2767 C 0 0 0 0 0 0 3.4454 -1.8410 -0.8667 O 0 0 0 0 0 0 2.2693 0.0276 0.0402 C 0 0 0 0 0 0 1.0471 -0.6420 0.2683 C 0 0 0 0 0 0 -0.1246 0.0868 0.5530 C 0 0 0 0 0 0 -0.0843 1.4933 0.6015 C 0 0 0 0 0 0 1.1259 2.1707 0.3585 C 0 0 0 0 0 0 2.2980 1.4421 0.0741 C 0 0 0 0 0 0 16.2172 3.1427 -1.8277 H 0 0 0 0 0 0 16.4184 1.9787 -3.1602 H 0 0 0 0 0 0 16.8462 3.6706 -3.3838 H 0 0 0 0 0 0 14.8681 1.2153 -1.5568 H 0 0 0 0 0 0 12.8965 0.0232 -0.7728 H 0 0 0 0 0 0 12.4165 3.7082 -4.0493 H 0 0 0 0 0 0 8.8091 3.8761 -4.2623 H 0 0 0 0 0 0 10.2412 4.5944 -3.5356 H 0 0 0 0 0 0 10.3635 3.6848 -5.0626 H 0 0 0 0 0 0 10.5914 -0.5919 -0.9604 H 0 0 0 0 0 0 8.5385 -0.9499 -0.5659 H 0 0 0 0 0 0 7.5074 -3.0055 -0.8022 H 0 0 0 0 0 0 9.1338 -4.8122 -0.4994 H 0 0 0 0 0 0 10.1000 -5.2891 1.7366 H 0 0 0 0 0 0 9.4164 -3.9120 3.7074 H 0 0 0 0 0 0 4.6244 0.6249 0.6794 H 0 0 0 0 0 0 1.0108 -1.7218 0.2257 H 0 0 0 0 0 0 -1.0541 -0.4344 0.7308 H 0 0 0 0 0 0 -0.9829 2.0527 0.8177 H 0 0 0 0 0 0 1.1550 3.2505 0.3844 H 0 0 0 0 0 0 3.2141 1.9796 -0.1285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 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 30 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 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 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 37 38 1 0 0 0 37 58 1 0 0 0 38 59 1 0 0 0 M END > ZINC02307595 > 16_R_30_14_18_17 > 22.9571 > 9.32374e-05 > 1 > 16_R_30_14_18_17 $$$$ ZINC02307597 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 16.1070 2.7238 3.1100 C 0 0 0 0 0 0 14.7905 3.2080 3.3320 O 0 0 0 0 0 0 13.7344 2.4821 2.8263 C 0 0 0 0 0 0 13.8710 1.2710 2.1120 C 0 0 0 0 0 0 12.7305 0.6008 1.6355 C 0 0 0 0 0 0 11.4338 1.1174 1.8509 C 0 0 0 0 0 0 11.2808 2.3328 2.5767 C 0 0 0 0 0 0 12.4431 2.9947 3.0510 C 0 0 0 0 0 0 10.0101 2.8153 2.8205 O 0 0 0 0 0 0 9.8579 4.1155 3.3698 C 0 0 0 0 0 0 10.3100 0.3329 1.2939 C 0 0 0 0 0 0 9.1291 0.8035 1.1029 N 0 0 0 0 0 0 8.1998 -0.0366 0.5905 N 0 0 0 0 0 0 6.9539 0.3354 0.2490 C 0 0 0 0 0 0 6.5396 1.4913 0.3753 O 0 0 0 0 0 0 6.0221 -0.7489 -0.3251 C 0 0 2 0 0 0 6.0016 -1.5765 0.3817 H 0 0 0 0 0 0 6.5126 -1.2322 -1.6840 C 0 0 0 0 0 0 7.5277 -2.3209 -1.8123 C 0 0 0 0 0 0 8.0081 -3.0627 -0.7027 C 0 0 0 0 0 0 8.9815 -4.0656 -0.8761 C 0 0 0 0 0 0 9.4845 -4.3493 -2.1582 C 0 0 0 0 0 0 9.0035 -3.6368 -3.2716 C 0 0 0 0 0 0 8.0257 -2.6318 -3.1053 C 0 0 0 0 0 0 7.4875 -1.8914 -4.2972 C 0 0 0 0 0 0 7.8850 -2.1022 -5.4394 O 0 0 0 0 0 0 6.5370 -0.9852 -4.0087 N 0 0 0 0 0 0 6.1325 -0.4679 -4.7751 H 0 0 0 0 0 0 6.0728 -0.6445 -2.7557 N 0 0 0 0 0 0 4.6658 -0.2059 -0.3785 N 0 0 0 0 0 0 3.5723 -0.7785 0.1253 C 0 0 0 0 0 0 3.5540 -1.9364 0.5394 O 0 0 0 0 0 0 2.3313 0.0648 0.0930 C 0 0 0 0 0 0 1.0713 -0.5477 -0.0842 C 0 0 0 0 0 0 -0.1041 0.2288 -0.1035 C 0 0 0 0 0 0 -0.0285 1.6246 0.0651 C 0 0 0 0 0 0 1.2216 2.2425 0.2597 C 0 0 0 0 0 0 2.3975 1.4664 0.2786 C 0 0 0 0 0 0 16.8233 3.4099 3.5619 H 0 0 0 0 0 0 16.2544 1.7450 3.5683 H 0 0 0 0 0 0 16.3356 2.6636 2.0450 H 0 0 0 0 0 0 14.8386 0.8354 1.9151 H 0 0 0 0 0 0 12.8647 -0.3204 1.0875 H 0 0 0 0 0 0 12.3741 3.9143 3.6104 H 0 0 0 0 0 0 8.7984 4.3704 3.3934 H 0 0 0 0 0 0 10.2296 4.1612 4.3941 H 0 0 0 0 0 0 10.3638 4.8688 2.7642 H 0 0 0 0 0 0 10.5231 -0.7014 1.0191 H 0 0 0 0 0 0 8.5046 -0.9855 0.4436 H 0 0 0 0 0 0 7.6399 -2.9000 0.2979 H 0 0 0 0 0 0 9.3372 -4.6285 -0.0245 H 0 0 0 0 0 0 10.2277 -5.1228 -2.2923 H 0 0 0 0 0 0 9.3786 -3.8669 -4.2598 H 0 0 0 0 0 0 4.6064 0.7573 -0.6733 H 0 0 0 0 0 0 1.0086 -1.6202 -0.2070 H 0 0 0 0 0 0 -1.0633 -0.2482 -0.2437 H 0 0 0 0 0 0 -0.9300 2.2200 0.0532 H 0 0 0 0 0 0 1.2789 3.3122 0.4013 H 0 0 0 0 0 0 3.3465 1.9562 0.4487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 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 30 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 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 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 37 38 1 0 0 0 37 58 1 0 0 0 38 59 1 0 0 0 M END > ZINC02307597 > 16_S_30_14_18_17 > 28.7245 > 5.76338e-05 > 1 > 16_S_30_14_18_17 $$$$ ZINC02307597 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 16.1434 3.0966 2.5990 C 0 0 0 0 0 0 14.8588 3.2830 3.1751 O 0 0 0 0 0 0 13.8022 2.5646 2.6596 C 0 0 0 0 0 0 13.9160 1.6230 1.6122 C 0 0 0 0 0 0 12.7777 0.9358 1.1546 C 0 0 0 0 0 0 11.5052 1.1724 1.7189 C 0 0 0 0 0 0 11.3775 2.1107 2.7810 C 0 0 0 0 0 0 12.5367 2.7931 3.2318 C 0 0 0 0 0 0 10.1407 2.3018 3.3642 O 0 0 0 0 0 0 9.9449 3.4334 4.1990 C 0 0 0 0 0 0 10.3746 0.4074 1.1525 C 0 0 0 0 0 0 9.1501 0.7934 1.2162 N 0 0 0 0 0 0 8.2141 -0.0148 0.6656 N 0 0 0 0 0 0 6.9157 0.3134 0.5291 C 0 0 0 0 0 0 6.4628 1.4043 0.8853 O 0 0 0 0 0 0 5.9666 -0.7495 -0.0640 C 0 0 2 0 0 0 5.8974 -1.5589 0.6605 H 0 0 0 0 0 0 6.5775 -1.2174 -1.3620 C 0 0 0 0 0 0 7.4617 -2.3250 -1.4911 C 0 0 0 0 0 0 7.8479 -3.1458 -0.3986 C 0 0 0 0 0 0 8.7422 -4.2170 -0.5958 C 0 0 0 0 0 0 9.2690 -4.4761 -1.8745 C 0 0 0 0 0 0 8.8942 -3.6707 -2.9670 C 0 0 0 0 0 0 7.9864 -2.6005 -2.7801 C 0 0 0 0 0 0 7.5809 -1.7672 -3.8477 C 0 0 0 0 0 0 8.0089 -2.0139 -5.1173 O 0 0 0 0 0 0 6.7443 -0.7285 -3.6609 N 0 0 0 0 0 0 8.0373 -2.9394 -5.2871 H 0 0 0 0 0 0 6.2591 -0.4592 -2.4467 N 0 0 0 0 0 0 4.6364 -0.1880 -0.2856 N 0 0 0 0 0 0 3.4948 -0.7090 0.1588 C 0 0 0 0 0 0 3.4323 -1.8037 0.7172 O 0 0 0 0 0 0 2.2615 0.0968 -0.1281 C 0 0 0 0 0 0 1.0337 -0.5595 -0.3648 C 0 0 0 0 0 0 -0.1357 0.1834 -0.6216 C 0 0 0 0 0 0 -0.0874 1.5904 -0.6332 C 0 0 0 0 0 0 1.1285 2.2541 -0.3813 C 0 0 0 0 0 0 2.2982 1.5116 -0.1248 C 0 0 0 0 0 0 16.8610 3.7433 3.1038 H 0 0 0 0 0 0 16.4875 2.0683 2.7164 H 0 0 0 0 0 0 16.1485 3.3621 1.5409 H 0 0 0 0 0 0 14.8638 1.4105 1.1419 H 0 0 0 0 0 0 12.8904 0.2266 0.3475 H 0 0 0 0 0 0 12.4858 3.5053 4.0403 H 0 0 0 0 0 0 8.8854 3.5195 4.4400 H 0 0 0 0 0 0 10.4885 3.3332 5.1390 H 0 0 0 0 0 0 10.2450 4.3568 3.7015 H 0 0 0 0 0 0 10.6183 -0.5228 0.6368 H 0 0 0 0 0 0 8.5495 -0.9014 0.3206 H 0 0 0 0 0 0 7.4555 -3.0047 0.5972 H 0 0 0 0 0 0 9.0248 -4.8482 0.2364 H 0 0 0 0 0 0 9.9610 -5.2957 -2.0149 H 0 0 0 0 0 0 9.3249 -3.8687 -3.9363 H 0 0 0 0 0 0 4.6166 0.6966 -0.7689 H 0 0 0 0 0 0 0.9912 -1.6397 -0.3508 H 0 0 0 0 0 0 -1.0694 -0.3275 -0.8067 H 0 0 0 0 0 0 -0.9840 2.1605 -0.8285 H 0 0 0 0 0 0 1.1641 3.3340 -0.3796 H 0 0 0 0 0 0 3.2190 2.0383 0.0846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 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 30 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 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 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 37 38 1 0 0 0 37 58 1 0 0 0 38 59 1 0 0 0 M END > ZINC02307597 > 16_S_30_14_18_17 > 28.7887 > 6.52821e-05 > 1 > 16_S_30_14_18_17 $$$$ ZINC02307825 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 15.1872 3.8162 -4.1533 C 0 0 0 0 0 0 13.8729 4.0646 -3.6762 O 0 0 0 0 0 0 13.1767 3.0182 -3.1113 C 0 0 0 0 0 0 13.6839 1.7067 -2.9738 C 0 0 0 0 0 0 12.8960 0.7033 -2.3829 C 0 0 0 0 0 0 11.5892 0.9728 -1.9183 C 0 0 0 0 0 0 11.0709 2.2915 -2.0490 C 0 0 0 0 0 0 11.8771 3.2936 -2.6473 C 0 0 0 0 0 0 9.7947 2.5425 -1.5813 O 0 0 0 0 0 0 9.2752 3.8612 -1.6676 C 0 0 0 0 0 0 10.8108 -0.1257 -1.2927 C 0 0 0 0 0 0 11.3894 -1.0458 -0.4944 C 0 0 0 0 0 0 9.4671 -0.1500 -1.6313 N 0 0 0 0 0 0 8.5622 -1.0117 -1.0253 N 0 0 0 0 0 0 7.2930 -0.6361 -0.8067 C 0 0 0 0 0 0 6.8664 0.4527 -1.2025 O 0 0 0 0 0 0 6.3648 -1.6253 -0.0720 C 0 0 1 0 0 0 6.3171 -2.5408 -0.6591 H 0 0 0 0 0 0 6.9971 -1.8636 1.2775 C 0 0 0 0 0 0 7.9478 -2.8842 1.5608 C 0 0 0 0 0 0 8.3710 -3.8429 0.6022 C 0 0 0 0 0 0 9.3376 -4.8099 0.9430 C 0 0 0 0 0 0 9.8967 -4.8303 2.2339 C 0 0 0 0 0 0 9.4807 -3.8914 3.1973 C 0 0 0 0 0 0 8.5013 -2.9232 2.8668 C 0 0 0 0 0 0 8.0478 -1.9642 3.8020 C 0 0 0 0 0 0 8.5016 -1.9824 5.0863 O 0 0 0 0 0 0 7.1381 -1.0260 3.4752 N 0 0 0 0 0 0 8.7411 -2.8537 5.3476 H 0 0 0 0 0 0 6.6314 -0.9744 2.2415 N 0 0 0 0 0 0 5.0247 -1.0621 0.0737 N 0 0 0 0 0 0 3.8980 -1.6224 -0.3611 C 0 0 0 0 0 0 3.8629 -2.7380 -0.8786 O 0 0 0 0 0 0 2.6457 -0.8319 -0.1164 C 0 0 0 0 0 0 1.4270 -1.5043 0.1222 C 0 0 0 0 0 0 0.2401 -0.7770 0.3398 C 0 0 0 0 0 0 0.2616 0.6304 0.3104 C 0 0 0 0 0 0 1.4683 1.3097 0.0567 C 0 0 0 0 0 0 2.6556 0.5827 -0.1609 C 0 0 0 0 0 0 15.1882 3.0687 -4.9477 H 0 0 0 0 0 0 15.5995 4.7365 -4.5668 H 0 0 0 0 0 0 15.8485 3.4913 -3.3489 H 0 0 0 0 0 0 14.6727 1.4422 -3.3151 H 0 0 0 0 0 0 13.3033 -0.2930 -2.3008 H 0 0 0 0 0 0 11.5200 4.3042 -2.7658 H 0 0 0 0 0 0 8.2723 3.8780 -1.2406 H 0 0 0 0 0 0 9.8849 4.5687 -1.1040 H 0 0 0 0 0 0 9.1966 4.1925 -2.7038 H 0 0 0 0 0 0 12.4427 -0.9950 -0.2604 H 0 0 0 0 0 0 10.8391 -1.8601 -0.0495 H 0 0 0 0 0 0 9.0722 0.7471 -1.9172 H 0 0 0 0 0 0 8.9503 -1.8800 -0.6888 H 0 0 0 0 0 0 7.9561 -3.8860 -0.3932 H 0 0 0 0 0 0 9.6524 -5.5439 0.2129 H 0 0 0 0 0 0 10.6449 -5.5707 2.4835 H 0 0 0 0 0 0 9.9373 -3.9125 4.1741 H 0 0 0 0 0 0 4.9822 -0.1678 0.5377 H 0 0 0 0 0 0 1.4048 -2.5852 0.1399 H 0 0 0 0 0 0 -0.6865 -1.3002 0.5267 H 0 0 0 0 0 0 -0.6486 1.1884 0.4760 H 0 0 0 0 0 0 1.4833 2.3896 0.0240 H 0 0 0 0 0 0 3.5691 1.1211 -0.3716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 45 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 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 31 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 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 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 39 1 0 0 0 38 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC02307825 > 17_R_31_15_19_18 > 10.7096 > 9.80279e-05 > 1 > 17_R_31_15_19_18 $$$$ ZINC02307825 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 15.1872 3.8162 -4.1533 C 0 0 0 0 0 0 13.8729 4.0646 -3.6762 O 0 0 0 0 0 0 13.1767 3.0182 -3.1113 C 0 0 0 0 0 0 13.6839 1.7067 -2.9738 C 0 0 0 0 0 0 12.8960 0.7033 -2.3829 C 0 0 0 0 0 0 11.5892 0.9728 -1.9183 C 0 0 0 0 0 0 11.0709 2.2915 -2.0490 C 0 0 0 0 0 0 11.8771 3.2936 -2.6473 C 0 0 0 0 0 0 9.7947 2.5425 -1.5813 O 0 0 0 0 0 0 9.2752 3.8612 -1.6676 C 0 0 0 0 0 0 10.8108 -0.1257 -1.2927 C 0 0 0 0 0 0 11.3894 -1.0458 -0.4944 C 0 0 0 0 0 0 9.4671 -0.1500 -1.6313 N 0 0 0 0 0 0 8.5622 -1.0117 -1.0253 N 0 0 0 0 0 0 7.2930 -0.6361 -0.8067 C 0 0 0 0 0 0 6.8664 0.4527 -1.2025 O 0 0 0 0 0 0 6.3648 -1.6253 -0.0720 C 0 0 1 0 0 0 6.3171 -2.5408 -0.6591 H 0 0 0 0 0 0 6.9971 -1.8636 1.2775 C 0 0 0 0 0 0 7.9478 -2.8842 1.5608 C 0 0 0 0 0 0 8.3710 -3.8429 0.6022 C 0 0 0 0 0 0 9.3376 -4.8099 0.9430 C 0 0 0 0 0 0 9.8967 -4.8303 2.2339 C 0 0 0 0 0 0 9.4807 -3.8914 3.1973 C 0 0 0 0 0 0 8.5013 -2.9232 2.8668 C 0 0 0 0 0 0 8.0478 -1.9642 3.8020 C 0 0 0 0 0 0 8.5016 -1.9824 5.0863 O 0 0 0 0 0 0 7.1381 -1.0260 3.4752 N 0 0 0 0 0 0 8.7411 -2.8537 5.3476 H 0 0 0 0 0 0 6.6314 -0.9744 2.2415 N 0 0 0 0 0 0 5.0247 -1.0621 0.0737 N 0 0 0 0 0 0 3.8980 -1.6224 -0.3611 C 0 0 0 0 0 0 3.8629 -2.7380 -0.8786 O 0 0 0 0 0 0 2.6457 -0.8319 -0.1164 C 0 0 0 0 0 0 1.4270 -1.5043 0.1222 C 0 0 0 0 0 0 0.2401 -0.7770 0.3398 C 0 0 0 0 0 0 0.2616 0.6304 0.3104 C 0 0 0 0 0 0 1.4683 1.3097 0.0567 C 0 0 0 0 0 0 2.6556 0.5827 -0.1609 C 0 0 0 0 0 0 15.1882 3.0687 -4.9477 H 0 0 0 0 0 0 15.5995 4.7365 -4.5668 H 0 0 0 0 0 0 15.8485 3.4913 -3.3489 H 0 0 0 0 0 0 14.6727 1.4422 -3.3151 H 0 0 0 0 0 0 13.3033 -0.2930 -2.3008 H 0 0 0 0 0 0 11.5200 4.3042 -2.7658 H 0 0 0 0 0 0 8.2723 3.8780 -1.2406 H 0 0 0 0 0 0 9.8849 4.5687 -1.1040 H 0 0 0 0 0 0 9.1966 4.1925 -2.7038 H 0 0 0 0 0 0 12.4427 -0.9950 -0.2604 H 0 0 0 0 0 0 10.8391 -1.8601 -0.0495 H 0 0 0 0 0 0 9.0722 0.7471 -1.9172 H 0 0 0 0 0 0 8.9503 -1.8800 -0.6888 H 0 0 0 0 0 0 7.9561 -3.8860 -0.3932 H 0 0 0 0 0 0 9.6524 -5.5439 0.2129 H 0 0 0 0 0 0 10.6449 -5.5707 2.4835 H 0 0 0 0 0 0 9.9373 -3.9125 4.1741 H 0 0 0 0 0 0 4.9822 -0.1678 0.5377 H 0 0 0 0 0 0 1.4048 -2.5852 0.1399 H 0 0 0 0 0 0 -0.6865 -1.3002 0.5267 H 0 0 0 0 0 0 -0.6486 1.1884 0.4760 H 0 0 0 0 0 0 1.4833 2.3896 0.0240 H 0 0 0 0 0 0 3.5691 1.1211 -0.3716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 45 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 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 31 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 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 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 39 1 0 0 0 38 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC02307825 > 17_R_31_15_19_18 > 10.7096 > 9.80279e-05 > 1 > 17_R_31_15_19_18 $$$$ ZINC02309001 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 1.8085 0.4856 2.5402 C 0 0 0 0 0 0 0.6415 0.9128 1.6611 C 0 0 0 0 0 0 0.8581 1.4666 0.5855 O 0 0 0 0 0 0 -0.5806 0.6186 2.1259 N 0 0 0 0 0 0 -1.8369 0.9496 1.5616 C 0 0 0 0 0 0 -2.0736 2.1698 0.8844 C 0 0 0 0 0 0 -3.3821 2.5158 0.4889 C 0 0 0 0 0 0 -4.4527 1.6482 0.7806 C 0 0 0 0 0 0 -4.2117 0.4011 1.3884 C 0 0 0 0 0 0 -2.9063 0.0585 1.7863 C 0 0 0 0 0 0 -6.1472 2.1406 0.4329 S 0 0 0 0 0 0 -6.1930 2.7007 -0.9246 O 0 0 0 0 0 0 -7.0379 1.0350 0.8199 O 0 0 0 0 0 0 -6.4706 3.4385 1.5337 N 0 0 2 0 0 0 -5.7788 4.7210 1.3085 C 0 0 0 0 0 0 -6.5333 5.9153 1.8637 C 0 0 0 0 0 0 -7.7698 6.2905 1.2992 C 0 0 0 0 0 0 -8.4794 7.3903 1.8193 C 0 0 0 0 0 0 -7.9557 8.1155 2.9074 C 0 0 0 0 0 0 -6.7236 7.7390 3.4770 C 0 0 0 0 0 0 -6.0133 6.6395 2.9569 C 0 0 0 0 0 0 -6.7500 3.0864 2.9431 C 0 0 0 0 0 0 -5.5377 2.6217 3.7530 C 0 0 0 0 0 0 -4.5495 3.3479 3.8529 O 0 0 0 0 0 0 -5.5885 1.3877 4.2775 N 0 0 0 0 0 0 -4.4923 0.7551 4.7597 N 0 0 0 0 0 0 -4.5982 -0.4789 5.1018 C 0 0 0 0 0 0 -3.4271 -1.3117 5.4562 C 0 0 0 0 0 0 -3.6850 -2.6045 5.9606 C 0 0 0 0 0 0 -2.6290 -3.4823 6.2638 C 0 0 0 0 0 0 -1.2972 -3.0851 6.0514 C 0 0 0 0 0 0 -1.0075 -1.7957 5.5440 C 0 0 0 0 0 0 -2.0727 -0.9084 5.2672 C 0 0 0 0 0 0 -1.7450 0.3329 4.7933 O 0 0 0 0 0 0 0.2707 -1.3436 5.2824 O 0 0 0 0 0 0 1.3653 -2.1977 5.5770 C 0 0 0 0 0 0 1.9130 -0.5990 2.5289 H 0 0 0 0 0 0 2.7383 0.9252 2.1787 H 0 0 0 0 0 0 1.6534 0.8107 3.5695 H 0 0 0 0 0 0 -0.6184 0.1360 3.0179 H 0 0 0 0 0 0 -1.2665 2.8653 0.7021 H 0 0 0 0 0 0 -3.5705 3.4561 -0.0059 H 0 0 0 0 0 0 -5.0341 -0.2676 1.5917 H 0 0 0 0 0 0 -2.7354 -0.8774 2.2979 H 0 0 0 0 0 0 -4.7688 4.6869 1.7163 H 0 0 0 0 0 0 -5.6630 4.8850 0.2363 H 0 0 0 0 0 0 -8.1740 5.7293 0.4682 H 0 0 0 0 0 0 -9.4257 7.6764 1.3833 H 0 0 0 0 0 0 -8.4998 8.9594 3.3060 H 0 0 0 0 0 0 -6.3230 8.2927 4.3138 H 0 0 0 0 0 0 -5.0721 6.3489 3.4033 H 0 0 0 0 0 0 -7.1874 3.9406 3.4591 H 0 0 0 0 0 0 -7.5246 2.3198 2.9614 H 0 0 0 0 0 0 -6.4230 0.8299 4.1668 H 0 0 0 0 0 0 -5.5799 -0.9556 5.1149 H 0 0 0 0 0 0 -4.7010 -2.9397 6.1146 H 0 0 0 0 0 0 -2.8406 -4.4695 6.6496 H 0 0 0 0 0 0 -0.5139 -3.7908 6.2816 H 0 0 0 0 0 0 -2.5092 0.9000 4.7283 H 0 0 0 0 0 0 2.2952 -1.6860 5.3289 H 0 0 0 0 0 0 1.4007 -2.4498 6.6376 H 0 0 0 0 0 0 1.3264 -3.1140 4.9865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 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 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02309001 > -23.8237 > 5.02473e-05 > 1 > 14_R_11_22_15 $$$$ ZINC02309459 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.1283 1.3016 1.5253 C 0 0 0 0 0 0 1.0769 0.6650 1.1296 O 0 0 0 0 0 0 2.1135 1.4469 0.6633 C 0 0 0 0 0 0 2.0549 2.8600 0.5841 C 0 0 0 0 0 0 3.1503 3.5966 0.1005 C 0 0 0 0 0 0 4.3247 2.9361 -0.3145 C 0 0 0 0 0 0 4.3853 1.5290 -0.2403 C 0 0 0 0 0 0 3.2873 0.7769 0.2484 C 0 0 0 0 0 0 3.2888 -0.5992 0.3481 O 0 0 0 0 0 0 4.4476 -1.3106 -0.0582 C 0 0 0 0 0 0 5.5238 3.7218 -0.8360 C 0 0 1 0 0 0 6.3476 3.0193 -0.9706 H 0 0 0 0 0 0 5.2432 4.3673 -2.2188 C 0 0 0 0 0 0 4.6928 5.7995 -2.1433 C 0 0 0 0 0 0 4.0029 6.2495 -3.0502 O 0 0 0 0 0 0 5.0339 6.5483 -1.0835 N 0 0 0 0 0 0 5.7417 6.0632 0.0186 C 0 0 0 0 0 0 6.0090 4.7492 0.1753 C 0 0 0 0 0 0 6.7912 4.2790 1.2716 C 0 0 0 0 0 0 7.4081 3.9770 2.2048 N 0 0 0 0 0 0 6.2450 7.3462 1.1301 S 0 0 0 0 0 0 5.4857 6.9023 2.7261 C 0 0 0 0 0 0 6.3979 7.1938 3.9168 C 0 0 0 0 0 0 6.1521 8.1663 4.6259 O 0 0 0 0 0 0 7.4146 6.3338 4.1147 N 0 0 0 0 0 0 8.4257 6.3405 5.1135 C 0 0 0 0 0 0 9.1812 5.1579 5.2635 C 0 0 0 0 0 0 10.2127 5.0831 6.2189 C 0 0 0 0 0 0 10.5107 6.1942 7.0292 C 0 0 0 0 0 0 9.7621 7.3805 6.8838 C 0 0 0 0 0 0 8.7301 7.4581 5.9286 C 0 0 0 0 0 0 11.5152 6.0968 7.9576 O 0 0 0 0 0 0 12.5316 7.0153 7.8960 C 0 0 0 0 0 0 13.3165 7.1567 6.7311 C 0 0 0 0 0 0 14.3599 8.1024 6.6911 C 0 0 0 0 0 0 14.6258 8.9061 7.8170 C 0 0 0 0 0 0 13.8492 8.7618 8.9834 C 0 0 0 0 0 0 12.8057 7.8160 9.0224 C 0 0 0 0 0 0 0.0361 1.9816 2.3621 H 0 0 0 0 0 0 -0.5820 1.8472 0.6969 H 0 0 0 0 0 0 -0.8424 0.5456 1.8514 H 0 0 0 0 0 0 1.1747 3.4048 0.8879 H 0 0 0 0 0 0 3.0723 4.6726 0.0474 H 0 0 0 0 0 0 5.2878 1.0350 -0.5640 H 0 0 0 0 0 0 4.2811 -2.3780 0.0859 H 0 0 0 0 0 0 4.6632 -1.1511 -1.1154 H 0 0 0 0 0 0 5.3172 -1.0300 0.5375 H 0 0 0 0 0 0 6.1797 4.4413 -2.7722 H 0 0 0 0 0 0 4.5856 3.7394 -2.8218 H 0 0 0 0 0 0 4.7481 7.5169 -1.0830 H 0 0 0 0 0 0 4.5625 7.4720 2.8371 H 0 0 0 0 0 0 5.1965 5.8526 2.7464 H 0 0 0 0 0 0 7.4508 5.5375 3.4872 H 0 0 0 0 0 0 8.9729 4.2932 4.6494 H 0 0 0 0 0 0 10.7804 4.1713 6.3311 H 0 0 0 0 0 0 9.9827 8.2373 7.5032 H 0 0 0 0 0 0 8.1931 8.3899 5.8394 H 0 0 0 0 0 0 13.1147 6.5401 5.8675 H 0 0 0 0 0 0 14.9559 8.2100 5.7966 H 0 0 0 0 0 0 15.4263 9.6314 7.7868 H 0 0 0 0 0 0 14.0536 9.3751 9.8489 H 0 0 0 0 0 0 12.2106 7.7031 9.9167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 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 48 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 3 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 29 32 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC02309459 > 11_R_18_6_13_12 > 26.4946 > 0.000129648 > 1 > 11_R_18_6_13_12 $$$$ ZINC02315748 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -9.6477 6.9682 7.9441 C 0 0 0 0 0 0 -10.0198 7.9307 6.8133 C 0 0 0 0 0 0 -9.2469 7.6225 5.6660 O 0 0 0 0 0 0 -9.4183 8.3468 4.5535 C 0 0 0 0 0 0 -10.1974 9.2916 4.4210 O 0 0 0 0 0 0 -8.5128 7.8991 3.4135 C 0 0 0 0 0 0 -8.8883 8.4900 2.1301 N 0 0 2 0 0 0 -7.7740 8.4032 0.8415 S 0 0 0 0 0 0 -6.4583 8.7276 1.4113 O 0 0 0 0 0 0 -8.3335 9.2026 -0.2557 O 0 0 0 0 0 0 -7.8025 6.6533 0.4012 C 0 0 0 0 0 0 -6.6338 5.9037 0.6444 C 0 0 0 0 0 0 -6.5847 4.5201 0.3712 C 0 0 0 0 0 0 -7.7310 3.9021 -0.1725 C 0 0 0 0 0 0 -8.9026 4.6413 -0.4241 C 0 0 0 0 0 0 -8.9540 6.0219 -0.1366 C 0 0 0 0 0 0 -10.2364 6.7840 -0.4292 C 0 0 0 0 0 0 -5.3600 3.7380 0.6293 C 0 0 0 0 0 0 -4.7447 3.6131 1.9028 C 0 0 0 0 0 0 -5.2762 4.2003 3.0789 C 0 0 0 0 0 0 -4.6105 4.0503 4.3111 C 0 0 0 0 0 0 -3.4134 3.3135 4.3819 C 0 0 0 0 0 0 -2.8825 2.7128 3.2233 C 0 0 0 0 0 0 -3.5497 2.8525 1.9789 C 0 0 0 0 0 0 -3.0755 2.2589 0.7806 C 0 0 0 0 0 0 -3.7281 2.4094 -0.3942 N 0 0 0 0 0 0 -4.8455 3.1371 -0.4691 N 0 0 0 0 0 0 -1.9626 1.4965 0.7852 N 0 0 0 0 0 0 -1.2835 0.7883 -0.1387 C 0 0 0 0 0 0 -1.0308 1.3160 -1.4338 C 0 0 0 0 0 0 -0.2986 0.5762 -2.3897 C 0 0 0 0 0 0 0.1746 -0.6899 -2.0141 C 0 0 0 0 0 0 -0.0597 -1.2055 -0.7568 C 0 0 0 0 0 0 -0.7847 -0.4904 0.2103 C 0 0 0 0 0 0 0.5063 -2.4356 -0.6570 O 0 0 0 0 0 0 1.1032 -2.6852 -1.9041 C 0 0 0 0 0 0 0.8941 -1.5791 -2.7438 O 0 0 0 0 0 0 -9.8427 5.9341 7.6594 H 0 0 0 0 0 0 -8.5919 7.0545 8.2014 H 0 0 0 0 0 0 -10.2286 7.1828 8.8412 H 0 0 0 0 0 0 -9.8344 8.9615 7.1197 H 0 0 0 0 0 0 -11.0821 7.8442 6.5794 H 0 0 0 0 0 0 -8.5324 6.8124 3.3316 H 0 0 0 0 0 0 -7.4930 8.1901 3.6677 H 0 0 0 0 0 0 -9.1950 9.4546 2.2601 H 0 0 0 0 0 0 -5.7597 6.3964 1.0449 H 0 0 0 0 0 0 -7.7030 2.8467 -0.4072 H 0 0 0 0 0 0 -9.7610 4.1385 -0.8466 H 0 0 0 0 0 0 -10.0694 7.5285 -1.2081 H 0 0 0 0 0 0 -11.0257 6.1172 -0.7765 H 0 0 0 0 0 0 -10.6056 7.2919 0.4612 H 0 0 0 0 0 0 -6.1966 4.7619 3.0451 H 0 0 0 0 0 0 -5.0154 4.5031 5.2059 H 0 0 0 0 0 0 -2.9028 3.2095 5.3297 H 0 0 0 0 0 0 -1.9587 2.1634 3.3020 H 0 0 0 0 0 0 -1.7080 1.2580 1.7264 H 0 0 0 0 0 0 -1.4017 2.2944 -1.7034 H 0 0 0 0 0 0 -0.1098 0.9713 -3.3762 H 0 0 0 0 0 0 -0.9542 -0.9235 1.1842 H 0 0 0 0 0 0 0.6559 -3.5732 -2.3525 H 0 0 0 0 0 0 2.1736 -2.8476 -1.7727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 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 46 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 17 51 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 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 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 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02315748 > 19.4817 > 5.80394e-05 > 1 > 7_R_8_6_45 $$$$ ZINC02316704 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 4.7761 5.4426 -0.3504 C 0 0 0 0 0 0 3.3719 4.9088 -0.0424 C 0 0 0 0 0 0 3.2068 3.4294 -0.4066 C 0 0 0 0 0 0 1.8811 3.0363 -0.0841 O 0 0 0 0 0 0 1.4982 1.7399 -0.3488 C 0 0 0 0 0 0 0.1619 1.4003 -0.0618 C 0 0 0 0 0 0 -0.3199 0.0987 -0.3000 C 0 0 0 0 0 0 0.5351 -0.8966 -0.8184 C 0 0 0 0 0 0 1.8738 -0.5570 -1.1251 C 0 0 0 0 0 0 2.3530 0.7473 -0.8890 C 0 0 0 0 0 0 0.0043 -2.2795 -1.0726 C 0 0 0 0 0 0 -1.1501 -2.4227 -1.4686 O 0 0 0 0 0 0 0.8836 -3.2510 -0.7448 N 0 0 0 0 0 0 0.8327 -4.6075 -0.8681 C 0 0 0 0 0 0 -0.3566 -5.5373 -1.5988 S 0 0 0 0 0 0 1.9493 -5.1134 -0.2710 N 0 0 0 0 0 0 2.4107 -6.4574 -0.2385 C 0 0 0 0 0 0 2.7706 -7.0103 1.0099 C 0 0 0 0 0 0 3.2856 -8.3201 1.0829 C 0 0 0 0 0 0 3.4568 -9.0696 -0.0969 C 0 0 0 0 0 0 3.1217 -8.5207 -1.3485 C 0 0 0 0 0 0 2.6081 -7.2106 -1.4208 C 0 0 0 0 0 0 4.1237 -10.7311 -0.0166 S 0 0 0 0 0 0 4.2540 -11.1560 1.3851 O 0 0 0 0 0 0 3.4469 -11.5765 -1.0100 O 0 0 0 0 0 0 5.7267 -10.5812 -0.6015 N 0 0 0 0 0 0 6.7432 -9.8836 -0.0819 C 0 0 0 0 0 0 8.0432 -10.4431 -0.1342 C 0 0 0 0 0 0 9.1210 -9.7876 0.3673 N 0 0 0 0 0 0 8.8829 -8.5759 0.9200 C 0 0 0 0 0 0 7.5855 -8.0177 0.9655 C 0 0 0 0 0 0 6.5098 -8.6647 0.4605 N 0 0 0 0 0 0 8.2211 -11.6829 -0.7146 O 0 0 0 0 0 0 9.5330 -12.2345 -0.7199 C 0 0 0 0 0 0 5.5375 4.8966 0.2073 H 0 0 0 0 0 0 5.0080 5.3535 -1.4122 H 0 0 0 0 0 0 4.8587 6.4958 -0.0804 H 0 0 0 0 0 0 2.6322 5.4985 -0.5852 H 0 0 0 0 0 0 3.1554 5.0461 1.0177 H 0 0 0 0 0 0 3.9257 2.8283 0.1525 H 0 0 0 0 0 0 3.3946 3.2876 -1.4723 H 0 0 0 0 0 0 -0.5026 2.1517 0.3400 H 0 0 0 0 0 0 -1.3531 -0.1369 -0.0827 H 0 0 0 0 0 0 2.5416 -1.2843 -1.5637 H 0 0 0 0 0 0 3.3799 0.9660 -1.1392 H 0 0 0 0 0 0 1.7211 -2.8665 -0.3493 H 0 0 0 0 0 0 2.4736 -4.4910 0.3208 H 0 0 0 0 0 0 2.6437 -6.4436 1.9207 H 0 0 0 0 0 0 3.5575 -8.7550 2.0336 H 0 0 0 0 0 0 3.2624 -9.1101 -2.2429 H 0 0 0 0 0 0 2.3587 -6.7941 -2.3865 H 0 0 0 0 0 0 6.0481 -11.4435 -1.0135 H 0 0 0 0 0 0 9.7318 -8.0457 1.3263 H 0 0 0 0 0 0 7.4120 -7.0476 1.4075 H 0 0 0 0 0 0 10.2272 -11.6075 -1.2815 H 0 0 0 0 0 0 9.9135 -12.3677 0.2940 H 0 0 0 0 0 0 9.5123 -13.2143 -1.1966 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 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 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC02316704 > 7.9269 > 9.53653e-05 > 1 $$$$ ZINC02317492 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -6.6026 -4.5994 -11.8525 C 0 0 0 0 0 0 -5.5483 -5.4068 -11.3494 O 0 0 0 0 0 0 -4.8748 -4.9730 -10.2281 C 0 0 0 0 0 0 -5.1677 -3.7762 -9.5369 C 0 0 0 0 0 0 -4.4233 -3.4177 -8.3994 C 0 0 0 0 0 0 -3.3711 -4.2311 -7.9223 C 0 0 0 0 0 0 -3.0700 -5.4396 -8.6104 C 0 0 0 0 0 0 -3.8302 -5.7891 -9.7559 C 0 0 0 0 0 0 -2.0458 -6.2315 -8.1261 O 0 0 0 0 0 0 -1.7011 -7.4177 -8.8264 C 0 0 0 0 0 0 -2.6289 -3.8016 -6.7103 C 0 0 0 0 0 0 -3.2458 -3.2089 -5.6684 C 0 0 0 0 0 0 -1.2602 -4.0137 -6.7610 N 0 0 0 0 0 0 -0.4225 -3.7925 -5.6737 N 0 0 0 0 0 0 0.6855 -4.5215 -5.4963 C 0 0 0 0 0 0 1.0303 -5.3914 -6.2955 O 0 0 0 0 0 0 1.5352 -4.2349 -4.2588 C 0 0 0 0 0 0 0.6930 -3.2503 -2.9714 S 0 0 0 0 0 0 1.9743 -3.2258 -1.7575 C 0 0 0 0 0 0 3.2133 -3.6892 -1.9375 N 0 0 0 0 0 0 3.8904 -3.4435 -0.7511 N 0 0 0 0 0 0 3.0174 -2.8551 0.0789 C 0 0 0 0 0 0 1.8233 -2.7087 -0.5284 N 0 0 0 0 0 0 0.6631 -2.0960 -0.0049 C 0 0 0 0 0 0 -0.4981 -2.8626 0.2344 C 0 0 0 0 0 0 -1.6490 -2.2509 0.7682 C 0 0 0 0 0 0 -1.6421 -0.8743 1.0661 C 0 0 0 0 0 0 -0.4843 -0.1078 0.8295 C 0 0 0 0 0 0 0.6674 -0.7164 0.2943 C 0 0 0 0 0 0 3.3737 -2.4373 1.4360 C 0 0 0 0 0 0 4.6120 -1.7985 1.6642 C 0 0 0 0 0 0 4.9707 -1.3789 2.9603 C 0 0 0 0 0 0 4.0927 -1.5980 4.0391 C 0 0 0 0 0 0 2.8589 -2.2406 3.8217 C 0 0 0 0 0 0 2.5017 -2.6610 2.5254 C 0 0 0 0 0 0 -7.4032 -4.4873 -11.1202 H 0 0 0 0 0 0 -6.2427 -3.6135 -12.1499 H 0 0 0 0 0 0 -7.0289 -5.0744 -12.7361 H 0 0 0 0 0 0 -5.9561 -3.1134 -9.8583 H 0 0 0 0 0 0 -4.6593 -2.4919 -7.8968 H 0 0 0 0 0 0 -3.6340 -6.6970 -10.3038 H 0 0 0 0 0 0 -2.5284 -8.1285 -8.8387 H 0 0 0 0 0 0 -1.3904 -7.2023 -9.8496 H 0 0 0 0 0 0 -0.8620 -7.8981 -8.3228 H 0 0 0 0 0 0 -4.3143 -3.0518 -5.6683 H 0 0 0 0 0 0 -2.7107 -2.8738 -4.7936 H 0 0 0 0 0 0 -0.9440 -4.7467 -7.3954 H 0 0 0 0 0 0 -0.7129 -3.0862 -5.0136 H 0 0 0 0 0 0 2.4388 -3.7157 -4.5792 H 0 0 0 0 0 0 1.8481 -5.1884 -3.8319 H 0 0 0 0 0 0 -0.5109 -3.9195 0.0084 H 0 0 0 0 0 0 -2.5379 -2.8383 0.9487 H 0 0 0 0 0 0 -2.5257 -0.4057 1.4761 H 0 0 0 0 0 0 -0.4789 0.9481 1.0594 H 0 0 0 0 0 0 1.5531 -0.1223 0.1187 H 0 0 0 0 0 0 5.2901 -1.6325 0.8386 H 0 0 0 0 0 0 5.9209 -0.8917 3.1261 H 0 0 0 0 0 0 4.3683 -1.2778 5.0338 H 0 0 0 0 0 0 2.1872 -2.4144 4.6502 H 0 0 0 0 0 0 1.5566 -3.1609 2.3731 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 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 17 50 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 30 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 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 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02317492 > 25.2839 > 0.000101589 > 1 $$$$ ZINC02318051 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -7.8195 -4.0225 -1.3790 C 0 0 0 0 0 0 -7.3186 -4.3303 0.0380 C 0 0 0 0 0 0 -5.9570 -4.8694 0.0335 N 0 0 0 0 0 0 -5.9303 -6.3334 0.0167 C 0 0 0 0 0 0 -5.8323 -6.9225 1.4299 C 0 0 0 0 0 0 -4.8367 -4.0912 0.0416 C 0 0 0 0 0 0 -3.5489 -4.6601 0.2001 C 0 0 0 0 0 0 -2.3908 -3.8584 0.2095 C 0 0 0 0 0 0 -2.4851 -2.4607 0.0592 C 0 0 0 0 0 0 -3.7617 -1.8806 -0.1004 C 0 0 0 0 0 0 -4.9178 -2.6847 -0.1081 C 0 0 0 0 0 0 -1.2592 -1.6472 0.0721 C 0 0 0 0 0 0 -1.2848 -0.3694 -0.0655 N 0 0 0 0 0 0 -0.0995 0.2833 -0.0384 N 0 0 0 0 0 0 0.0325 1.6069 -0.2325 C 0 0 0 0 0 0 -0.9305 2.3512 -0.4381 O 0 0 0 0 0 0 1.4559 2.1939 -0.1896 C 0 0 1 0 0 0 1.9227 1.8680 0.7382 H 0 0 0 0 0 0 2.2779 1.7245 -1.3829 C 0 0 0 0 0 0 3.0306 0.4340 -1.3618 C 0 0 0 0 0 0 3.1405 -0.3764 -0.2028 C 0 0 0 0 0 0 3.8455 -1.5950 -0.2424 C 0 0 0 0 0 0 4.4576 -2.0197 -1.4349 C 0 0 0 0 0 0 4.3755 -1.2176 -2.5875 C 0 0 0 0 0 0 3.6727 0.0066 -2.5540 C 0 0 0 0 0 0 3.6112 0.8803 -3.7753 C 0 0 0 0 0 0 4.1336 0.5637 -4.8401 O 0 0 0 0 0 0 2.9418 2.0336 -3.6031 N 0 0 0 0 0 0 2.8810 2.6633 -4.3895 H 0 0 0 0 0 0 2.2801 2.4434 -2.4648 N 0 0 0 0 0 0 1.3489 3.6504 -0.1211 N 0 0 0 0 0 0 1.9350 4.4379 0.7811 C 0 0 0 0 0 0 2.7865 4.0320 1.5703 O 0 0 0 0 0 0 1.5364 5.8838 0.7294 C 0 0 0 0 0 0 0.2165 6.2644 0.3882 C 0 0 0 0 0 0 -0.1456 7.6257 0.3578 C 0 0 0 0 0 0 0.8036 8.6156 0.6764 C 0 0 0 0 0 0 2.1140 8.2441 1.0329 C 0 0 0 0 0 0 2.4765 6.8830 1.0639 C 0 0 0 0 0 0 -7.8367 -4.9222 -1.9943 H 0 0 0 0 0 0 -8.8326 -3.6215 -1.3517 H 0 0 0 0 0 0 -7.1874 -3.2906 -1.8815 H 0 0 0 0 0 0 -7.9964 -5.0433 0.5103 H 0 0 0 0 0 0 -7.3723 -3.4401 0.6656 H 0 0 0 0 0 0 -6.8315 -6.7131 -0.4675 H 0 0 0 0 0 0 -5.1099 -6.6908 -0.6062 H 0 0 0 0 0 0 -5.8129 -8.0117 1.3937 H 0 0 0 0 0 0 -4.9307 -6.5917 1.9447 H 0 0 0 0 0 0 -6.6873 -6.6274 2.0385 H 0 0 0 0 0 0 -3.4195 -5.7230 0.3261 H 0 0 0 0 0 0 -1.4280 -4.3316 0.3345 H 0 0 0 0 0 0 -3.8661 -0.8113 -0.2200 H 0 0 0 0 0 0 -5.8655 -2.1879 -0.2407 H 0 0 0 0 0 0 -0.3084 -2.1668 0.2024 H 0 0 0 0 0 0 0.7144 -0.2936 0.1048 H 0 0 0 0 0 0 2.7092 -0.0866 0.7422 H 0 0 0 0 0 0 3.9277 -2.2030 0.6475 H 0 0 0 0 0 0 5.0030 -2.9527 -1.4644 H 0 0 0 0 0 0 4.8607 -1.5369 -3.5001 H 0 0 0 0 0 0 0.6428 4.0536 -0.7186 H 0 0 0 0 0 0 -0.5313 5.5177 0.1592 H 0 0 0 0 0 0 -1.1547 7.9100 0.0958 H 0 0 0 0 0 0 0.5246 9.6592 0.6551 H 0 0 0 0 0 0 2.8412 9.0018 1.2865 H 0 0 0 0 0 0 3.4819 6.6014 1.3450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 52 1 0 0 0 11 53 1 0 0 0 12 13 2 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 55 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 31 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 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 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC02318051 > 17_R_31_15_19_18 > 6.81642 > 4.30595e-05 > 1 > 17_R_31_15_19_18 $$$$ ZINC02318051 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -7.9948 -3.8931 -0.9772 C 0 0 0 0 0 0 -7.2931 -4.4558 0.2656 C 0 0 0 0 0 0 -5.9482 -4.9484 -0.0397 N 0 0 0 0 0 0 -5.9282 -6.3799 -0.3469 C 0 0 0 0 0 0 -5.6248 -7.2296 0.8939 C 0 0 0 0 0 0 -4.8370 -4.1571 -0.0423 C 0 0 0 0 0 0 -3.5413 -4.7118 -0.1866 C 0 0 0 0 0 0 -2.3925 -3.8968 -0.1887 C 0 0 0 0 0 0 -2.5044 -2.4995 -0.0471 C 0 0 0 0 0 0 -3.7891 -1.9333 0.0962 C 0 0 0 0 0 0 -4.9357 -2.7509 0.0990 C 0 0 0 0 0 0 -1.2880 -1.6718 -0.0524 C 0 0 0 0 0 0 -1.3300 -0.3937 0.0764 N 0 0 0 0 0 0 -0.1515 0.2723 0.0598 N 0 0 0 0 0 0 -0.0428 1.6136 0.0945 C 0 0 0 0 0 0 -1.0252 2.3571 0.1577 O 0 0 0 0 0 0 1.3772 2.2184 0.0992 C 0 0 1 0 0 0 1.8483 1.9309 1.0373 H 0 0 0 0 0 0 2.1057 1.6401 -1.0887 C 0 0 0 0 0 0 2.9017 0.4608 -1.0591 C 0 0 0 0 0 0 3.1331 -0.2942 0.1213 C 0 0 0 0 0 0 3.9181 -1.4637 0.0742 C 0 0 0 0 0 0 4.4701 -1.8999 -1.1443 C 0 0 0 0 0 0 4.2503 -1.1602 -2.3221 C 0 0 0 0 0 0 3.4743 0.0233 -2.2814 C 0 0 0 0 0 0 3.2301 0.7996 -3.4375 C 0 0 0 0 0 0 3.7953 0.4605 -4.6297 O 0 0 0 0 0 0 2.4634 1.9064 -3.4021 N 0 0 0 0 0 0 4.6583 0.1064 -4.5043 H 0 0 0 0 0 0 1.9119 2.3124 -2.2562 N 0 0 0 0 0 0 1.3193 3.6756 0.0149 N 0 0 0 0 0 0 1.9092 4.5217 0.8567 C 0 0 0 0 0 0 2.6679 4.1527 1.7524 O 0 0 0 0 0 0 1.6464 5.9772 0.6011 C 0 0 0 0 0 0 0.3929 6.4167 0.1127 C 0 0 0 0 0 0 0.1568 7.7881 -0.1082 C 0 0 0 0 0 0 1.1660 8.7308 0.1656 C 0 0 0 0 0 0 2.4099 8.3031 0.6674 C 0 0 0 0 0 0 2.6464 6.9320 0.8888 C 0 0 0 0 0 0 -8.1042 -4.6569 -1.7472 H 0 0 0 0 0 0 -8.9921 -3.5311 -0.7268 H 0 0 0 0 0 0 -7.4410 -3.0617 -1.4128 H 0 0 0 0 0 0 -7.8966 -5.2640 0.6822 H 0 0 0 0 0 0 -7.2523 -3.7054 1.0557 H 0 0 0 0 0 0 -6.8919 -6.6819 -0.7605 H 0 0 0 0 0 0 -5.2095 -6.5877 -1.1401 H 0 0 0 0 0 0 -5.6140 -8.2901 0.6424 H 0 0 0 0 0 0 -4.6564 -6.9816 1.3274 H 0 0 0 0 0 0 -6.3801 -7.0809 1.6658 H 0 0 0 0 0 0 -3.3976 -5.7751 -0.2913 H 0 0 0 0 0 0 -1.4230 -4.3594 -0.2999 H 0 0 0 0 0 0 -3.9074 -0.8641 0.2032 H 0 0 0 0 0 0 -5.8913 -2.2627 0.2041 H 0 0 0 0 0 0 -0.3299 -2.1805 -0.1724 H 0 0 0 0 0 0 0.6756 -0.2996 -0.0258 H 0 0 0 0 0 0 2.7546 0.0097 1.0854 H 0 0 0 0 0 0 4.1037 -2.0299 0.9774 H 0 0 0 0 0 0 5.0646 -2.8034 -1.1725 H 0 0 0 0 0 0 4.6627 -1.5217 -3.2513 H 0 0 0 0 0 0 0.7406 4.0427 -0.7247 H 0 0 0 0 0 0 -0.4000 5.7090 -0.0860 H 0 0 0 0 0 0 -0.8018 8.1167 -0.4834 H 0 0 0 0 0 0 0.9836 9.7823 -0.0029 H 0 0 0 0 0 0 3.1827 9.0259 0.8856 H 0 0 0 0 0 0 3.6010 6.6082 1.2799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 52 1 0 0 0 11 53 1 0 0 0 12 13 2 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 55 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 31 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 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 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC02318051 > 17_R_31_15_19_18 > 6.83427 > 5.82147e-05 > 1 > 17_R_31_15_19_18 $$$$ ZINC02318053 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 13.9783 5.0717 5.1136 C 0 0 0 0 0 0 14.5677 4.7659 3.7306 C 0 0 0 0 0 0 14.6397 3.3264 3.4712 N 0 0 0 0 0 0 15.9380 2.7529 3.8314 C 0 0 0 0 0 0 16.8980 2.7083 2.6356 C 0 0 0 0 0 0 13.6085 2.6003 2.9514 C 0 0 0 0 0 0 13.7829 1.2472 2.5694 C 0 0 0 0 0 0 12.7197 0.4957 2.0318 C 0 0 0 0 0 0 11.4469 1.0751 1.8606 C 0 0 0 0 0 0 11.2589 2.4221 2.2372 C 0 0 0 0 0 0 12.3241 3.1711 2.7734 C 0 0 0 0 0 0 10.3539 0.2671 1.2972 C 0 0 0 0 0 0 9.1747 0.7446 1.1139 N 0 0 0 0 0 0 8.2421 -0.0845 0.5898 N 0 0 0 0 0 0 6.9886 0.2938 0.2850 C 0 0 0 0 0 0 6.5718 1.4399 0.4754 O 0 0 0 0 0 0 6.0534 -0.7677 -0.3242 C 0 0 2 0 0 0 6.0709 -1.6400 0.3267 H 0 0 0 0 0 0 6.5026 -1.1521 -1.7280 C 0 0 0 0 0 0 7.5259 -2.2149 -1.9638 C 0 0 0 0 0 0 8.0534 -3.0227 -0.9239 C 0 0 0 0 0 0 9.0321 -3.9977 -1.1978 C 0 0 0 0 0 0 9.4935 -4.1872 -2.5125 C 0 0 0 0 0 0 8.9654 -3.4086 -3.5581 C 0 0 0 0 0 0 7.9819 -2.4313 -3.2911 C 0 0 0 0 0 0 7.3932 -1.6207 -4.4114 C 0 0 0 0 0 0 7.7521 -1.7495 -5.5784 O 0 0 0 0 0 0 6.4428 -0.7494 -4.0301 N 0 0 0 0 0 0 6.0056 -0.1882 -4.7461 H 0 0 0 0 0 0 6.0185 -0.5003 -2.7420 N 0 0 0 0 0 0 4.6881 -0.2456 -0.2962 N 0 0 0 0 0 0 3.6238 -0.8615 0.2191 C 0 0 0 0 0 0 3.6422 -2.0360 0.5833 O 0 0 0 0 0 0 2.3665 -0.0434 0.2657 C 0 0 0 0 0 0 1.1131 -0.6739 0.1056 C 0 0 0 0 0 0 -0.0770 0.0782 0.1600 C 0 0 0 0 0 0 -0.0225 1.4668 0.3855 C 0 0 0 0 0 0 1.2215 2.1018 0.5635 C 0 0 0 0 0 0 2.4120 1.3502 0.5088 C 0 0 0 0 0 0 12.9681 4.6769 5.2192 H 0 0 0 0 0 0 14.5877 4.6368 5.9059 H 0 0 0 0 0 0 13.9327 6.1473 5.2845 H 0 0 0 0 0 0 15.5648 5.2039 3.6616 H 0 0 0 0 0 0 13.9922 5.2640 2.9497 H 0 0 0 0 0 0 16.3910 3.3398 4.6322 H 0 0 0 0 0 0 15.8082 1.7575 4.2572 H 0 0 0 0 0 0 16.4988 2.1085 1.8181 H 0 0 0 0 0 0 17.0895 3.7091 2.2481 H 0 0 0 0 0 0 17.8564 2.2776 2.9256 H 0 0 0 0 0 0 14.7375 0.7565 2.6716 H 0 0 0 0 0 0 12.8953 -0.5322 1.7507 H 0 0 0 0 0 0 10.2936 2.8940 2.1192 H 0 0 0 0 0 0 12.1207 4.1931 3.0501 H 0 0 0 0 0 0 10.5748 -0.7683 1.0321 H 0 0 0 0 0 0 8.5506 -1.0247 0.3985 H 0 0 0 0 0 0 7.7182 -2.9335 0.0971 H 0 0 0 0 0 0 9.4242 -4.6116 -0.3992 H 0 0 0 0 0 0 10.2412 -4.9389 -2.7238 H 0 0 0 0 0 0 9.3087 -3.5663 -4.5718 H 0 0 0 0 0 0 4.5993 0.7268 -0.5505 H 0 0 0 0 0 0 1.0666 -1.7413 -0.0609 H 0 0 0 0 0 0 -1.0312 -0.4122 0.0323 H 0 0 0 0 0 0 -0.9352 2.0433 0.4300 H 0 0 0 0 0 0 1.2628 3.1656 0.7487 H 0 0 0 0 0 0 3.3567 1.8522 0.6670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 52 1 0 0 0 11 53 1 0 0 0 12 13 2 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 55 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 31 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 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 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC02318053 > 17_S_31_15_19_18 > 6.81648 > 8.52135e-05 > 1 > 17_S_31_15_19_18 $$$$ ZINC02318053 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 14.1313 4.6631 5.4613 C 0 0 0 0 0 0 14.5523 4.6815 3.9861 C 0 0 0 0 0 0 14.6940 3.3303 3.4393 N 0 0 0 0 0 0 16.0670 2.8287 3.5241 C 0 0 0 0 0 0 16.8598 3.1050 2.2401 C 0 0 0 0 0 0 13.6583 2.6188 2.9081 C 0 0 0 0 0 0 13.8784 1.3860 2.2455 C 0 0 0 0 0 0 12.8108 0.6498 1.6958 C 0 0 0 0 0 0 11.4877 1.1242 1.7933 C 0 0 0 0 0 0 11.2539 2.3509 2.4506 C 0 0 0 0 0 0 12.3236 3.0851 2.9981 C 0 0 0 0 0 0 10.3910 0.3345 1.2114 C 0 0 0 0 0 0 9.1654 0.7167 1.2734 N 0 0 0 0 0 0 8.2341 -0.0860 0.7068 N 0 0 0 0 0 0 6.9272 0.2235 0.6151 C 0 0 0 0 0 0 6.4623 1.2766 1.0588 O 0 0 0 0 0 0 5.9879 -0.8149 -0.0343 C 0 0 2 0 0 0 5.9673 -1.6856 0.6185 H 0 0 0 0 0 0 6.5682 -1.1479 -1.3866 C 0 0 0 0 0 0 7.4774 -2.2126 -1.6415 C 0 0 0 0 0 0 7.9173 -3.1187 -0.6404 C 0 0 0 0 0 0 8.8342 -4.1402 -0.9599 C 0 0 0 0 0 0 9.3305 -4.2645 -2.2706 C 0 0 0 0 0 0 8.9017 -3.3741 -3.2735 C 0 0 0 0 0 0 7.9705 -2.3535 -2.9645 C 0 0 0 0 0 0 7.5092 -1.4394 -3.9395 C 0 0 0 0 0 0 7.9051 -1.5555 -5.2377 O 0 0 0 0 0 0 6.6492 -0.4486 -3.6349 N 0 0 0 0 0 0 7.9970 -2.4597 -5.4820 H 0 0 0 0 0 0 6.1948 -0.3050 -2.3880 N 0 0 0 0 0 0 4.6357 -0.2784 -0.1663 N 0 0 0 0 0 0 3.5267 -0.8607 0.2848 C 0 0 0 0 0 0 3.5173 -1.9876 0.7787 O 0 0 0 0 0 0 2.2601 -0.0796 0.0886 C 0 0 0 0 0 0 1.0446 -0.7602 -0.1427 C 0 0 0 0 0 0 -0.1551 -0.0417 -0.3149 C 0 0 0 0 0 0 -0.1493 1.3646 -0.2466 C 0 0 0 0 0 0 1.0546 2.0514 0.0005 C 0 0 0 0 0 0 2.2546 1.3332 0.1725 C 0 0 0 0 0 0 13.1755 4.1592 5.6028 H 0 0 0 0 0 0 14.8705 4.1485 6.0751 H 0 0 0 0 0 0 14.0305 5.6778 5.8464 H 0 0 0 0 0 0 15.4968 5.2196 3.8902 H 0 0 0 0 0 0 13.8434 5.2591 3.3921 H 0 0 0 0 0 0 16.5784 3.2951 4.3678 H 0 0 0 0 0 0 16.0681 1.7630 3.7544 H 0 0 0 0 0 0 16.4000 2.6348 1.3712 H 0 0 0 0 0 0 16.9243 4.1749 2.0409 H 0 0 0 0 0 0 17.8772 2.7230 2.3245 H 0 0 0 0 0 0 14.8714 0.9806 2.1357 H 0 0 0 0 0 0 13.0216 -0.2839 1.1959 H 0 0 0 0 0 0 10.2497 2.7408 2.5412 H 0 0 0 0 0 0 12.0847 4.0120 3.4946 H 0 0 0 0 0 0 10.6497 -0.6021 0.7144 H 0 0 0 0 0 0 8.5801 -0.9428 0.3013 H 0 0 0 0 0 0 7.5487 -3.0834 0.3735 H 0 0 0 0 0 0 9.1576 -4.8373 -0.1981 H 0 0 0 0 0 0 10.0404 -5.0465 -2.5048 H 0 0 0 0 0 0 9.3098 -3.4705 -4.2677 H 0 0 0 0 0 0 4.5719 0.6303 -0.5985 H 0 0 0 0 0 0 1.0348 -1.8403 -0.1899 H 0 0 0 0 0 0 -1.0794 -0.5707 -0.4965 H 0 0 0 0 0 0 -1.0692 1.9159 -0.3771 H 0 0 0 0 0 0 1.0579 3.1301 0.0635 H 0 0 0 0 0 0 3.1662 1.8765 0.3795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 52 1 0 0 0 11 53 1 0 0 0 12 13 2 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 55 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 31 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 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 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC02318053 > 17_S_31_15_19_18 > 6.83394 > 0.00011971 > 1 > 17_S_31_15_19_18 $$$$ ZINC02318491 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 8.2792 2.4992 0.0277 C 0 0 0 0 0 0 7.6600 1.2217 -0.0043 O 0 0 0 0 0 0 6.3219 1.1393 0.3112 C 0 0 0 0 0 0 5.7431 -0.1449 0.3028 C 0 0 0 0 0 0 4.3805 -0.3245 0.6100 C 0 0 0 0 0 0 3.5694 0.7842 0.9282 C 0 0 0 0 0 0 4.1454 2.0729 0.9469 C 0 0 0 0 0 0 5.5086 2.2522 0.6392 C 0 0 0 0 0 0 2.1515 0.5806 1.2286 C 0 0 0 0 0 0 1.7096 -0.4124 2.0124 N 0 0 0 0 0 0 0.3268 -0.2991 2.0621 N 0 0 0 0 0 0 0.0150 0.7482 1.2957 C 0 0 0 0 0 0 1.1152 1.3106 0.7722 N 0 0 0 0 0 0 1.1652 2.4089 -0.1143 C 0 0 0 0 0 0 1.5973 2.2239 -1.4437 C 0 0 0 0 0 0 1.6643 3.3199 -2.3253 C 0 0 0 0 0 0 1.2980 4.6168 -1.8865 C 0 0 0 0 0 0 0.8670 4.7892 -0.5560 C 0 0 0 0 0 0 0.8002 3.6967 0.3289 C 0 0 0 0 0 0 1.3332 5.7426 -2.6785 O 0 0 0 0 0 0 1.7722 5.6046 -4.0222 C 0 0 0 0 0 0 -1.6229 1.3250 0.9750 S 0 0 0 0 0 0 -2.5543 0.1383 2.0071 C 0 0 0 0 0 0 -4.0711 0.3291 1.9914 C 0 0 0 0 0 0 -4.7798 -0.3643 2.7180 O 0 0 0 0 0 0 -4.5671 1.2628 1.1654 N 0 0 0 0 0 0 -5.8848 1.5446 1.0406 N 0 0 0 0 0 0 -6.2209 2.4692 0.2136 C 0 0 0 0 0 0 -7.6247 2.8738 -0.0162 C 0 0 0 0 0 0 -7.8522 3.9055 -0.9554 C 0 0 0 0 0 0 -9.1563 4.3547 -1.2373 C 0 0 0 0 0 0 -10.2562 3.7765 -0.5817 C 0 0 0 0 0 0 -10.0483 2.7478 0.3568 C 0 0 0 0 0 0 -8.7453 2.2926 0.6445 C 0 0 0 0 0 0 -8.6200 1.2907 1.5669 O 0 0 0 0 0 0 -11.5144 4.2204 -0.8636 O 0 0 0 0 0 0 7.8283 3.1790 -0.6965 H 0 0 0 0 0 0 8.2269 2.9430 1.0228 H 0 0 0 0 0 0 9.3328 2.3945 -0.2309 H 0 0 0 0 0 0 6.3543 -1.0019 0.0599 H 0 0 0 0 0 0 3.9550 -1.3181 0.6023 H 0 0 0 0 0 0 3.5448 2.9332 1.2024 H 0 0 0 0 0 0 5.9066 3.2550 0.6640 H 0 0 0 0 0 0 1.8839 1.2418 -1.7922 H 0 0 0 0 0 0 2.0019 3.1386 -3.3342 H 0 0 0 0 0 0 0.5860 5.7743 -0.2129 H 0 0 0 0 0 0 0.4687 3.8528 1.3455 H 0 0 0 0 0 0 2.7988 5.2389 -4.0710 H 0 0 0 0 0 0 1.1220 4.9355 -4.5875 H 0 0 0 0 0 0 1.7464 6.5786 -4.5107 H 0 0 0 0 0 0 -2.3377 -0.8773 1.6740 H 0 0 0 0 0 0 -2.2127 0.2148 3.0400 H 0 0 0 0 0 0 -3.9216 1.7977 0.6006 H 0 0 0 0 0 0 -5.4493 2.9917 -0.3546 H 0 0 0 0 0 0 -7.0241 4.3668 -1.4732 H 0 0 0 0 0 0 -9.3143 5.1444 -1.9579 H 0 0 0 0 0 0 -10.8843 2.2942 0.8684 H 0 0 0 0 0 0 -7.7092 1.0424 1.7027 H 0 0 0 0 0 0 -12.1923 3.7759 -0.3771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 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 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 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 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC02318491 > 29.1711 > 0.000113497 > 1 $$$$ ZINC02318566 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -7.8254 0.6971 1.7211 C 0 0 0 0 0 0 -6.3109 0.6943 1.7185 C 0 0 0 0 0 0 -5.6000 1.6649 2.4505 C 0 0 0 0 0 0 -4.1931 1.6636 2.4424 C 0 0 0 0 0 0 -3.4808 0.6997 1.6973 C 0 0 0 0 0 0 -4.1942 -0.2785 0.9630 C 0 0 0 0 0 0 -5.6053 -0.2738 0.9766 C 0 0 0 0 0 0 -3.4646 -1.3314 0.1459 C 0 0 0 0 0 0 -2.1337 0.6752 1.7082 N 0 0 0 0 0 0 -1.1557 1.5931 1.5717 C 0 0 0 0 0 0 0.2051 1.1938 1.5306 C 0 0 0 0 0 0 0.6144 -0.1580 1.6685 C 0 0 0 0 0 0 1.9828 -0.4906 1.6225 C 0 0 0 0 0 0 2.9495 0.5169 1.4454 C 0 0 0 0 0 0 2.5529 1.8619 1.3138 C 0 0 0 0 0 0 1.1788 2.2091 1.3490 C 0 0 0 0 0 0 0.7140 3.5444 1.2210 C 0 0 0 0 0 0 -0.6037 3.8472 1.2882 N 0 0 0 0 0 0 -1.5203 2.8907 1.4582 N 0 0 0 0 0 0 1.5869 4.7127 0.9961 C 0 0 0 0 0 0 1.5847 5.7971 1.8989 C 0 0 0 0 0 0 2.4050 6.9208 1.6840 C 0 0 0 0 0 0 3.2450 6.9892 0.5521 C 0 0 0 0 0 0 3.2476 5.9052 -0.3653 C 0 0 0 0 0 0 2.4232 4.7852 -0.1373 C 0 0 0 0 0 0 4.2617 5.8883 -1.8578 S 0 0 0 0 0 0 5.5910 6.4137 -1.5179 O 0 0 0 0 0 0 4.1425 4.5791 -2.5156 O 0 0 0 0 0 0 3.5331 7.0821 -2.8747 N 0 0 1 0 0 0 2.1719 7.0442 -3.4499 C 0 0 0 0 0 0 1.7427 5.6130 -3.8343 C 0 0 0 0 0 0 1.1781 7.6497 -2.4368 C 0 0 0 0 0 0 2.2357 7.9132 -4.7270 C 0 0 0 0 0 0 0.9666 8.0385 -5.3331 O 0 0 0 0 0 0 4.1149 8.2212 0.3655 C 0 0 0 0 0 0 -8.2005 1.2935 0.8891 H 0 0 0 0 0 0 -8.2168 -0.3157 1.6232 H 0 0 0 0 0 0 -8.2130 1.1191 2.6488 H 0 0 0 0 0 0 -6.1257 2.4165 3.0206 H 0 0 0 0 0 0 -3.6621 2.4126 3.0120 H 0 0 0 0 0 0 -6.1521 -1.0145 0.4117 H 0 0 0 0 0 0 -2.9107 -2.0038 0.8007 H 0 0 0 0 0 0 -4.1596 -1.9297 -0.4433 H 0 0 0 0 0 0 -2.7656 -0.8578 -0.5444 H 0 0 0 0 0 0 -1.7756 -0.2473 1.5487 H 0 0 0 0 0 0 -0.1048 -0.9442 1.8283 H 0 0 0 0 0 0 2.2958 -1.5201 1.7310 H 0 0 0 0 0 0 3.9988 0.2563 1.4163 H 0 0 0 0 0 0 3.3119 2.6201 1.1931 H 0 0 0 0 0 0 0.9369 5.7638 2.7644 H 0 0 0 0 0 0 2.3796 7.7325 2.3971 H 0 0 0 0 0 0 2.4249 3.9718 -0.8483 H 0 0 0 0 0 0 3.8262 8.0122 -2.5877 H 0 0 0 0 0 0 1.6289 4.9687 -2.9641 H 0 0 0 0 0 0 0.7779 5.6134 -4.3428 H 0 0 0 0 0 0 2.4610 5.1461 -4.5090 H 0 0 0 0 0 0 1.4656 8.6583 -2.1400 H 0 0 0 0 0 0 0.1755 7.7143 -2.8620 H 0 0 0 0 0 0 1.0872 7.0471 -1.5349 H 0 0 0 0 0 0 2.6069 8.9140 -4.5001 H 0 0 0 0 0 0 2.9291 7.4763 -5.4485 H 0 0 0 0 0 0 1.0688 8.4806 -6.1622 H 0 0 0 0 0 0 3.9964 8.6419 -0.6317 H 0 0 0 0 0 0 3.8567 9.0016 1.0818 H 0 0 0 0 0 0 5.1657 7.9710 0.5154 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 39 1 0 0 0 4 5 1 0 0 0 4 40 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 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 19 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 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 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 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 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 31 54 1 0 0 0 31 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 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 M END > ZINC02318566 > 14.2957 > 0.000112861 > 1 > 29_R_26_30_53 $$$$ ZINC02321016 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 7.5107 19.2270 -0.7228 C 0 0 0 0 0 0 7.0917 18.8388 0.5773 O 0 0 0 0 0 0 6.2883 17.7266 0.6967 C 0 0 0 0 0 0 5.8647 17.3829 1.9954 C 0 0 0 0 0 0 5.0435 16.2597 2.2133 C 0 0 0 0 0 0 4.6338 15.4553 1.1300 C 0 0 0 0 0 0 5.0477 15.7995 -0.1751 C 0 0 0 0 0 0 5.8695 16.9230 -0.3926 C 0 0 0 0 0 0 3.7939 14.2824 1.3769 C 0 0 0 0 0 0 2.7486 14.3003 2.2155 N 0 0 0 0 0 0 2.2025 13.0241 2.2028 N 0 0 0 0 0 0 2.9575 12.3083 1.3665 C 0 0 0 0 0 0 3.9417 13.0546 0.8422 N 0 0 0 0 0 0 4.9507 12.6228 -0.0467 C 0 0 0 0 0 0 6.2952 12.5838 0.3768 C 0 0 0 0 0 0 7.3059 12.1704 -0.5124 C 0 0 0 0 0 0 6.9826 11.7895 -1.8387 C 0 0 0 0 0 0 5.6357 11.8318 -2.2502 C 0 0 0 0 0 0 4.6226 12.2458 -1.3651 C 0 0 0 0 0 0 7.9046 11.3743 -2.7732 O 0 0 0 0 0 0 9.2703 11.3138 -2.3880 C 0 0 0 0 0 0 2.7290 10.5967 0.9996 S 0 0 0 0 0 0 1.2252 10.2873 1.9899 C 0 0 0 0 0 0 0.6919 8.8567 1.9107 C 0 0 0 0 0 0 -0.3829 8.5650 2.4340 O 0 0 0 0 0 0 1.4292 7.9464 1.2645 N 0 0 0 0 0 0 0.9989 6.6294 1.1506 N 0 0 0 0 0 0 1.6541 5.6785 0.3841 C 0 0 0 0 0 0 2.7733 5.9316 -0.3213 C 0 0 0 0 0 0 0.9936 4.3596 0.3502 C 0 0 0 0 0 0 0.4363 3.8059 1.5244 C 0 0 0 0 0 0 -0.1846 2.5433 1.4956 C 0 0 0 0 0 0 -0.2501 1.8183 0.2909 C 0 0 0 0 0 0 0.3074 2.3474 -0.8956 C 0 0 0 0 0 0 0.9279 3.6175 -0.8503 C 0 0 0 0 0 0 0.2437 1.5876 -2.1607 N 0 3 0 0 0 0 -0.3186 0.4969 -2.1537 O 0 0 0 0 0 0 0.7578 2.0803 -3.1601 O 0 5 0 0 0 0 8.1151 18.4514 -1.1950 H 0 0 0 0 0 0 6.6590 19.4625 -1.3625 H 0 0 0 0 0 0 8.1252 20.1241 -0.6495 H 0 0 0 0 0 0 6.1726 17.9912 2.8334 H 0 0 0 0 0 0 4.7253 16.0139 3.2166 H 0 0 0 0 0 0 4.7330 15.2048 -1.0197 H 0 0 0 0 0 0 6.1636 17.1478 -1.4063 H 0 0 0 0 0 0 6.5583 12.8749 1.3838 H 0 0 0 0 0 0 8.3230 12.1559 -0.1519 H 0 0 0 0 0 0 5.3799 11.5424 -3.2592 H 0 0 0 0 0 0 3.5965 12.2713 -1.7032 H 0 0 0 0 0 0 9.8668 10.9663 -3.2316 H 0 0 0 0 0 0 9.6476 12.2961 -2.1005 H 0 0 0 0 0 0 9.4224 10.6125 -1.5664 H 0 0 0 0 0 0 0.4349 10.9638 1.6628 H 0 0 0 0 0 0 1.4290 10.5159 3.0364 H 0 0 0 0 0 0 2.3097 8.1793 0.8279 H 0 0 0 0 0 0 0.0929 6.4366 1.5675 H 0 0 0 0 0 0 3.2511 6.8990 -0.3242 H 0 0 0 0 0 0 3.2435 5.1620 -0.9164 H 0 0 0 0 0 0 0.4934 4.3434 2.4605 H 0 0 0 0 0 0 -0.6072 2.1289 2.3998 H 0 0 0 0 0 0 -0.7285 0.8491 0.2791 H 0 0 0 0 0 0 1.3477 4.0321 -1.7553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 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 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 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC02321016 > 15.8632 > 6.78161e-05 > 1 $$$$ ZINC02321550 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.4749 4.8978 -0.7369 C 0 0 0 0 0 0 1.6757 4.0118 -1.5070 O 0 0 0 0 0 0 0.7099 3.2764 -0.8565 C 0 0 0 0 0 0 -0.0477 2.3848 -1.6407 C 0 0 0 0 0 0 -1.0572 1.5918 -1.0618 C 0 0 0 0 0 0 -1.3316 1.6837 0.3198 C 0 0 0 0 0 0 -0.5714 2.5705 1.1107 C 0 0 0 0 0 0 0.4402 3.3621 0.5317 C 0 0 0 0 0 0 -2.3843 0.8799 0.9442 C 0 0 0 0 0 0 -2.2295 0.2835 2.1347 N 0 0 0 0 0 0 -3.4196 -0.3744 2.4122 N 0 0 0 0 0 0 -4.2272 -0.1270 1.3785 C 0 0 0 0 0 0 -3.6186 0.6387 0.4598 N 0 0 0 0 0 0 -4.1811 1.1276 -0.7400 C 0 0 0 0 0 0 -4.4127 2.5110 -0.8983 C 0 0 0 0 0 0 -4.9590 3.0008 -2.1003 C 0 0 0 0 0 0 -5.2759 2.1111 -3.1454 C 0 0 0 0 0 0 -5.0462 0.7302 -2.9895 C 0 0 0 0 0 0 -4.4986 0.2377 -1.7891 C 0 0 0 0 0 0 -5.8905 -0.6994 1.2269 S 0 0 0 0 0 0 -6.0080 -1.6595 2.7768 C 0 0 0 0 0 0 -7.3605 -2.3329 3.0093 C 0 0 0 0 0 0 -7.5058 -3.1294 3.9356 O 0 0 0 0 0 0 -8.3662 -2.0222 2.1835 N 0 0 0 0 0 0 -9.6227 -2.5967 2.3382 N 0 0 0 0 0 0 -10.6406 -2.4598 1.4077 C 0 0 0 0 0 0 -10.5195 -1.7559 0.2659 C 0 0 0 0 0 0 -11.8717 -3.2020 1.7367 C 0 0 0 0 0 0 -12.3789 -3.1938 3.0556 C 0 0 0 0 0 0 -13.5599 -3.8906 3.3707 C 0 0 0 0 0 0 -14.2422 -4.5974 2.3661 C 0 0 0 0 0 0 -13.7628 -4.6190 1.0430 C 0 0 0 0 0 0 -12.5735 -3.9126 0.7358 C 0 0 0 0 0 0 -14.5044 -5.3420 0.1307 O 0 0 0 0 0 0 -14.0382 -5.3992 -1.2094 C 0 0 0 0 0 0 -15.3852 -5.2760 2.6549 O 0 0 0 0 0 0 3.1939 5.3929 -1.3895 H 0 0 0 0 0 0 1.8695 5.6731 -0.2655 H 0 0 0 0 0 0 3.0388 4.3630 0.0286 H 0 0 0 0 0 0 0.1529 2.3078 -2.6995 H 0 0 0 0 0 0 -1.6148 0.9099 -1.6862 H 0 0 0 0 0 0 -0.7658 2.6421 2.1717 H 0 0 0 0 0 0 0.9954 4.0259 1.1764 H 0 0 0 0 0 0 -4.1688 3.2006 -0.1025 H 0 0 0 0 0 0 -5.1338 4.0604 -2.2212 H 0 0 0 0 0 0 -5.6951 2.4887 -4.0675 H 0 0 0 0 0 0 -5.2897 0.0484 -3.7917 H 0 0 0 0 0 0 -4.3239 -0.8230 -1.6771 H 0 0 0 0 0 0 -5.2374 -2.4312 2.7799 H 0 0 0 0 0 0 -5.8068 -1.0033 3.6241 H 0 0 0 0 0 0 -8.2528 -1.3702 1.4207 H 0 0 0 0 0 0 -9.7063 -3.2479 3.1137 H 0 0 0 0 0 0 -11.3390 -1.6887 -0.4348 H 0 0 0 0 0 0 -9.6153 -1.2298 0.0016 H 0 0 0 0 0 0 -11.8712 -2.6411 3.8327 H 0 0 0 0 0 0 -13.9449 -3.8804 4.3798 H 0 0 0 0 0 0 -12.1726 -3.9138 -0.2652 H 0 0 0 0 0 0 -14.7210 -6.0072 -1.8029 H 0 0 0 0 0 0 -14.0027 -4.4073 -1.6619 H 0 0 0 0 0 0 -13.0510 -5.8597 -1.2688 H 0 0 0 0 0 0 -15.6946 -5.6871 1.8590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 20 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 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 48 1 0 0 0 20 21 1 0 0 0 21 22 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 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02321550 > 5.05822 > 6.72083e-05 > 1 $$$$ ZINC02321624 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 1.3961 11.3027 5.2498 C 0 0 0 0 0 0 1.4032 10.0730 4.3572 C 0 0 0 0 0 0 2.0242 10.1597 3.0929 C 0 0 0 0 0 0 2.0514 9.0465 2.2316 C 0 0 0 0 0 0 1.4552 7.8236 2.6059 C 0 0 0 0 0 0 0.8397 7.7374 3.8719 C 0 0 0 0 0 0 0.8072 8.8436 4.7445 C 0 0 0 0 0 0 0.0037 8.6058 6.3426 S 0 0 0 0 0 0 -0.7977 9.8012 6.6380 O 0 0 0 0 0 0 -0.6271 7.2785 6.3804 O 0 0 0 0 0 0 1.3090 8.6258 7.4766 N 0 0 1 0 0 0 2.4207 7.6555 7.5647 C 0 0 0 0 0 0 1.9682 6.2203 7.2247 C 0 0 0 0 0 0 3.5555 8.0999 6.6186 C 0 0 0 0 0 0 2.8966 7.7006 9.0350 C 0 0 0 0 0 0 4.0267 6.8792 9.2397 O 0 0 0 0 0 0 1.4995 6.6573 1.7030 C 0 0 0 0 0 0 0.3530 5.9767 1.2153 C 0 0 0 0 0 0 -0.9721 6.3795 1.5180 C 0 0 0 0 0 0 -2.0684 5.6607 1.0030 C 0 0 0 0 0 0 -1.8540 4.5425 0.1756 C 0 0 0 0 0 0 -0.5422 4.1373 -0.1407 C 0 0 0 0 0 0 0.5685 4.8514 0.3791 C 0 0 0 0 0 0 1.9124 4.4963 0.0948 C 0 0 0 0 0 0 2.9547 5.2058 0.5843 N 0 0 0 0 0 0 2.7522 6.2659 1.3709 N 0 0 0 0 0 0 2.1910 3.4191 -0.6680 N 0 0 0 0 0 0 3.3165 2.8107 -1.0909 C 0 0 0 0 0 0 4.4127 3.5501 -1.5853 C 0 0 0 0 0 0 5.5687 2.8910 -2.0447 C 0 0 0 0 0 0 5.6374 1.4838 -2.0207 C 0 0 0 0 0 0 6.7928 0.8184 -2.4795 C 0 0 0 0 0 0 6.8549 -0.5885 -2.4529 C 0 0 0 0 0 0 5.7628 -1.3339 -1.9677 C 0 0 0 0 0 0 4.6062 -0.6741 -1.5081 C 0 0 0 0 0 0 4.5384 0.7349 -1.5326 C 0 0 0 0 0 0 3.3832 1.4015 -1.0734 C 0 0 0 0 0 0 1.7595 11.0686 6.2491 H 0 0 0 0 0 0 2.0342 12.0896 4.8467 H 0 0 0 0 0 0 0.3866 11.7070 5.3323 H 0 0 0 0 0 0 2.4890 11.0816 2.7731 H 0 0 0 0 0 0 2.5414 9.1243 1.2705 H 0 0 0 0 0 0 0.3930 6.8039 4.1822 H 0 0 0 0 0 0 1.5901 9.5834 7.6697 H 0 0 0 0 0 0 1.6718 6.1173 6.1821 H 0 0 0 0 0 0 2.7743 5.5036 7.3858 H 0 0 0 0 0 0 1.1298 5.9057 7.8470 H 0 0 0 0 0 0 3.8861 9.1165 6.8313 H 0 0 0 0 0 0 4.4270 7.4516 6.7202 H 0 0 0 0 0 0 3.2632 8.0539 5.5710 H 0 0 0 0 0 0 3.1555 8.7187 9.3306 H 0 0 0 0 0 0 2.0971 7.3726 9.7024 H 0 0 0 0 0 0 4.2157 6.8484 10.1652 H 0 0 0 0 0 0 -1.1598 7.2424 2.1391 H 0 0 0 0 0 0 -3.0777 5.9703 1.2381 H 0 0 0 0 0 0 -2.7011 4.0005 -0.2223 H 0 0 0 0 0 0 -0.4055 3.2917 -0.7944 H 0 0 0 0 0 0 1.3744 2.8443 -0.7682 H 0 0 0 0 0 0 4.3752 4.6296 -1.6124 H 0 0 0 0 0 0 6.3995 3.4739 -2.4133 H 0 0 0 0 0 0 7.6350 1.3832 -2.8518 H 0 0 0 0 0 0 7.7419 -1.0956 -2.8041 H 0 0 0 0 0 0 5.8126 -2.4129 -1.9467 H 0 0 0 0 0 0 3.7746 -1.2544 -1.1360 H 0 0 0 0 0 0 2.5523 0.8228 -0.6990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 43 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 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 53 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 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 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 27 58 1 0 0 0 28 37 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 37 65 1 0 0 0 M END > ZINC02321624 > 27.0768 > 7.52244e-05 > 1 > 11_R_8_12_44 $$$$ ZINC02321688 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -1.1666 5.6336 -5.4287 C 0 0 0 0 0 0 -2.6530 5.9477 -5.3892 C 0 0 0 0 0 0 -3.3756 5.9678 -6.6013 C 0 0 0 0 0 0 -4.7502 6.2724 -6.6084 C 0 0 0 0 0 0 -5.4341 6.5574 -5.4074 C 0 0 0 0 0 0 -4.7122 6.5314 -4.1965 C 0 0 0 0 0 0 -3.3364 6.2275 -4.1769 C 0 0 0 0 0 0 -2.5036 6.2550 -2.5761 S 0 0 0 0 0 0 -1.5364 5.1518 -2.4998 O 0 0 0 0 0 0 -3.5096 6.4371 -1.5199 O 0 0 0 0 0 0 -1.6001 7.7036 -2.6548 N 0 0 1 0 0 0 -2.3272 8.9679 -2.6283 C 0 0 0 0 0 0 -1.3183 10.1008 -2.4293 C 0 0 1 0 0 0 -0.6381 10.1611 -3.2818 H 0 0 0 0 0 0 -1.9394 11.4696 -2.1576 C 0 0 0 0 0 0 -0.9172 12.1626 -1.2645 C 0 0 0 0 0 0 0.1008 11.0693 -0.9304 C 0 0 0 0 0 0 -0.5602 9.8560 -1.2552 O 0 0 0 0 0 0 -6.8666 6.9022 -5.4112 C 0 0 0 0 0 0 -7.8984 6.0124 -5.8052 C 0 0 0 0 0 0 -7.6497 4.6775 -6.2104 C 0 0 0 0 0 0 -8.7184 3.8398 -6.5848 C 0 0 0 0 0 0 -10.0399 4.3242 -6.5537 C 0 0 0 0 0 0 -10.2997 5.6487 -6.1484 C 0 0 0 0 0 0 -9.2292 6.5008 -5.7725 C 0 0 0 0 0 0 -9.4221 7.8416 -5.3497 C 0 0 0 0 0 0 -8.3849 8.6274 -4.9790 N 0 0 0 0 0 0 -7.1316 8.1661 -5.0056 N 0 0 0 0 0 0 -10.6580 8.3816 -5.3220 N 0 0 0 0 0 0 -11.1700 9.5857 -5.0047 C 0 0 0 0 0 0 -10.7340 10.2974 -3.8657 C 0 0 0 0 0 0 -11.3021 11.5447 -3.5442 C 0 0 0 0 0 0 -12.3170 12.0845 -4.3576 C 0 0 0 0 0 0 -12.7619 11.3758 -5.4884 C 0 0 0 0 0 0 -12.1922 10.1290 -5.8100 C 0 0 0 0 0 0 -12.8761 13.2904 -4.0577 O 0 0 0 0 0 0 -0.9747 4.6475 -5.0048 H 0 0 0 0 0 0 -0.7845 5.6380 -6.4495 H 0 0 0 0 0 0 -0.5950 6.3691 -4.8624 H 0 0 0 0 0 0 -2.8761 5.7595 -7.5369 H 0 0 0 0 0 0 -5.2861 6.3002 -7.5469 H 0 0 0 0 0 0 -5.2220 6.7615 -3.2719 H 0 0 0 0 0 0 -0.9048 7.7069 -1.9074 H 0 0 0 0 0 0 -3.0429 8.9542 -1.8045 H 0 0 0 0 0 0 -2.8912 9.0955 -3.5530 H 0 0 0 0 0 0 -2.8806 11.3626 -1.6166 H 0 0 0 0 0 0 -2.1434 12.0195 -3.0769 H 0 0 0 0 0 0 -0.4378 13.0056 -1.7632 H 0 0 0 0 0 0 -1.3969 12.5377 -0.3597 H 0 0 0 0 0 0 0.9924 11.1701 -1.5515 H 0 0 0 0 0 0 0.4111 11.0872 0.1148 H 0 0 0 0 0 0 -6.6429 4.2865 -6.2243 H 0 0 0 0 0 0 -8.5269 2.8198 -6.8894 H 0 0 0 0 0 0 -10.8560 3.6722 -6.8341 H 0 0 0 0 0 0 -11.3219 5.9877 -6.1117 H 0 0 0 0 0 0 -11.3025 7.8044 -5.8309 H 0 0 0 0 0 0 -9.9586 9.8917 -3.2321 H 0 0 0 0 0 0 -10.9488 12.0732 -2.6718 H 0 0 0 0 0 0 -13.5402 11.7907 -6.1116 H 0 0 0 0 0 0 -12.5448 9.6042 -6.6850 H 0 0 0 0 0 0 -12.4978 13.7030 -3.2969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 42 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 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 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 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 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 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 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 30 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02321688 > 13_R_18_12_15_14 > 20.7909 > 6.0633e-05 > 1 > 11_R_8_12_43 > 13_R_18_12_15_14 $$$$ ZINC02321689 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -2.5147 0.1883 4.8731 C 0 0 0 0 0 0 -1.9596 1.5260 5.3310 C 0 0 0 0 0 0 -1.2545 1.5770 6.5532 C 0 0 0 0 0 0 -0.7647 2.8007 7.0473 C 0 0 0 0 0 0 -0.9599 3.9980 6.3276 C 0 0 0 0 0 0 -1.6329 3.9409 5.0914 C 0 0 0 0 0 0 -2.1408 2.7259 4.5914 C 0 0 0 0 0 0 -3.0467 2.8134 3.0284 S 0 0 0 0 0 0 -3.0150 1.5107 2.3498 O 0 0 0 0 0 0 -2.6335 4.0288 2.3110 O 0 0 0 0 0 0 -4.6625 3.0663 3.5398 N 0 0 2 0 0 0 -5.0053 4.3522 4.1447 C 0 0 0 0 0 0 -5.5450 4.1109 5.5597 C 0 0 2 0 0 0 -6.5659 3.7283 5.5068 H 0 0 0 0 0 0 -5.5108 5.3390 6.4664 C 0 0 0 0 0 0 -5.4444 4.7028 7.8364 C 0 0 0 0 0 0 -4.5264 3.5126 7.5796 C 0 0 0 0 0 0 -4.7636 3.1215 6.2282 O 0 0 0 0 0 0 -0.5266 5.2952 6.8722 C 0 0 0 0 0 0 0.8252 5.6571 7.0982 C 0 0 0 0 0 0 1.9118 4.8034 6.7858 C 0 0 0 0 0 0 3.2343 5.2234 7.0284 C 0 0 0 0 0 0 3.4816 6.4954 7.5791 C 0 0 0 0 0 0 2.4083 7.3540 7.8907 C 0 0 0 0 0 0 1.0728 6.9384 7.6527 C 0 0 0 0 0 0 -0.0528 7.7542 7.9395 C 0 0 0 0 0 0 -1.3162 7.3399 7.6870 N 0 0 0 0 0 0 -1.5489 6.1350 7.1605 N 0 0 0 0 0 0 0.1057 8.9725 8.4962 N 0 0 0 0 0 0 -0.7223 9.9519 8.9054 C 0 0 0 0 0 0 -1.8293 10.3559 8.1274 C 0 0 0 0 0 0 -2.6673 11.3979 8.5677 C 0 0 0 0 0 0 -2.3977 12.0477 9.7875 C 0 0 0 0 0 0 -1.2912 11.6554 10.5626 C 0 0 0 0 0 0 -0.4540 10.6126 10.1220 C 0 0 0 0 0 0 -3.2000 13.0582 10.2256 O 0 0 0 0 0 0 -1.9657 -0.1761 4.0042 H 0 0 0 0 0 0 -2.4367 -0.5663 5.6559 H 0 0 0 0 0 0 -3.5688 0.2754 4.6086 H 0 0 0 0 0 0 -1.1064 0.6777 7.1339 H 0 0 0 0 0 0 -0.2581 2.8274 8.0018 H 0 0 0 0 0 0 -1.7932 4.8525 4.5345 H 0 0 0 0 0 0 -4.9224 2.3081 4.1700 H 0 0 0 0 0 0 -5.7432 4.8631 3.5260 H 0 0 0 0 0 0 -4.1264 4.9961 4.1740 H 0 0 0 0 0 0 -4.6065 5.9263 6.2941 H 0 0 0 0 0 0 -6.3736 5.9922 6.3349 H 0 0 0 0 0 0 -5.0595 5.3758 8.6035 H 0 0 0 0 0 0 -6.4328 4.3584 8.1428 H 0 0 0 0 0 0 -3.4844 3.8154 7.6798 H 0 0 0 0 0 0 -4.7048 2.6895 8.2719 H 0 0 0 0 0 0 1.7375 3.8311 6.3486 H 0 0 0 0 0 0 4.0631 4.5727 6.7849 H 0 0 0 0 0 0 4.5002 6.8141 7.7541 H 0 0 0 0 0 0 2.6260 8.3308 8.2907 H 0 0 0 0 0 0 1.0395 9.0763 8.8501 H 0 0 0 0 0 0 -2.0436 9.8671 7.1880 H 0 0 0 0 0 0 -3.5107 11.6864 7.9589 H 0 0 0 0 0 0 -1.0853 12.1546 11.4979 H 0 0 0 0 0 0 0.3870 10.3241 10.7343 H 0 0 0 0 0 0 -3.9268 13.2407 9.6506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 42 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 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 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 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 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 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 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 30 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02321689 > 13_S_18_12_15_14 > 16.8368 > 0.000112535 > 1 > 11_S_8_12_43 > 13_S_18_12_15_14 $$$$ ZINC02322455 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 7.6421 1.3045 -0.3557 C 0 0 0 0 0 0 6.1982 1.0998 0.0535 C 0 0 0 0 0 0 5.6665 -0.2024 0.1453 C 0 0 0 0 0 0 4.3233 -0.3916 0.5243 C 0 0 0 0 0 0 3.4974 0.7164 0.8113 C 0 0 0 0 0 0 4.0374 2.0190 0.7237 C 0 0 0 0 0 0 5.3800 2.2103 0.3433 C 0 0 0 0 0 0 2.1010 0.4956 1.1914 C 0 0 0 0 0 0 1.7240 -0.4737 2.0376 N 0 0 0 0 0 0 0.3435 -0.3904 2.1547 N 0 0 0 0 0 0 -0.0331 0.6167 1.3636 C 0 0 0 0 0 0 1.0241 1.1820 0.7608 N 0 0 0 0 0 0 0.9988 2.2442 -0.1700 C 0 0 0 0 0 0 1.3735 2.0164 -1.5111 C 0 0 0 0 0 0 1.3634 3.0779 -2.4360 C 0 0 0 0 0 0 0.9768 4.3706 -2.0265 C 0 0 0 0 0 0 0.6040 4.5986 -0.6859 C 0 0 0 0 0 0 0.6151 3.5388 0.2409 C 0 0 0 0 0 0 0.9696 5.5122 -3.0222 C 0 0 0 0 0 0 -1.6998 1.1402 1.1076 S 0 0 0 0 0 0 -2.5432 -0.0112 2.2481 C 0 0 0 0 0 0 -4.0621 0.1500 2.3101 C 0 0 0 0 0 0 -4.7225 -0.4996 3.1199 O 0 0 0 0 0 0 -4.6372 1.0094 1.4612 N 0 0 0 0 0 0 -6.0136 1.2053 1.4633 N 0 0 0 0 0 0 -6.6755 1.9583 0.5065 C 0 0 0 0 0 0 -6.0570 2.5741 -0.5192 C 0 0 0 0 0 0 -8.1415 1.9910 0.6628 C 0 0 0 0 0 0 -8.7192 2.1667 1.9403 C 0 0 0 0 0 0 -10.1173 2.2110 2.0917 C 0 0 0 0 0 0 -10.9456 2.0825 0.9640 C 0 0 0 0 0 0 -10.3977 1.9109 -0.3211 C 0 0 0 0 0 0 -8.9884 1.8696 -0.4629 C 0 0 0 0 0 0 -11.2953 1.7938 -1.3631 O 0 0 0 0 0 0 -10.7755 1.5979 -2.6700 C 0 0 0 0 0 0 -12.2991 2.1233 1.0937 O 0 0 0 0 0 0 7.7166 1.3983 -1.4393 H 0 0 0 0 0 0 8.0515 2.2081 0.0969 H 0 0 0 0 0 0 8.2594 0.4627 -0.0402 H 0 0 0 0 0 0 6.2849 -1.0617 -0.0719 H 0 0 0 0 0 0 3.9220 -1.3927 0.5972 H 0 0 0 0 0 0 3.4255 2.8792 0.9515 H 0 0 0 0 0 0 5.7780 3.2128 0.2781 H 0 0 0 0 0 0 1.6753 1.0301 -1.8338 H 0 0 0 0 0 0 1.6559 2.8946 -3.4601 H 0 0 0 0 0 0 0.3091 5.5866 -0.3622 H 0 0 0 0 0 0 0.3285 3.7235 1.2665 H 0 0 0 0 0 0 1.9438 6.0014 -3.0410 H 0 0 0 0 0 0 0.7468 5.1517 -4.0269 H 0 0 0 0 0 0 0.2168 6.2558 -2.7585 H 0 0 0 0 0 0 -2.3232 -1.0374 1.9522 H 0 0 0 0 0 0 -2.1448 0.1240 3.2542 H 0 0 0 0 0 0 -4.0987 1.5553 0.8039 H 0 0 0 0 0 0 -6.5271 0.6504 2.1422 H 0 0 0 0 0 0 -6.6191 3.1404 -1.2475 H 0 0 0 0 0 0 -4.9878 2.5364 -0.6589 H 0 0 0 0 0 0 -8.0919 2.2820 2.8123 H 0 0 0 0 0 0 -10.5548 2.3471 3.0698 H 0 0 0 0 0 0 -8.5338 1.7315 -1.4308 H 0 0 0 0 0 0 -10.1557 2.4393 -2.9827 H 0 0 0 0 0 0 -10.1945 0.6768 -2.7341 H 0 0 0 0 0 0 -11.6006 1.5163 -3.3775 H 0 0 0 0 0 0 -12.6822 2.0172 0.2334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 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 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC02322455 > 1.38223 > 8.29604e-05 > 1 $$$$ ZINC02328792 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 3.5892 4.1876 2.6075 C 0 0 0 0 0 0 2.9981 5.2550 1.6726 C 0 0 0 0 0 0 3.3624 5.0459 0.2756 N 0 0 0 0 0 0 4.2558 5.7158 -0.4900 C 0 0 0 0 0 0 4.2877 5.2769 -1.7524 N 0 0 0 0 0 0 3.3683 4.2590 -1.8258 N 0 0 0 0 0 0 2.8426 4.1659 -0.6049 C 0 0 0 0 0 0 1.5723 3.0261 -0.1536 S 0 0 0 0 0 0 1.4227 2.1135 -1.7302 C 0 0 0 0 0 0 0.3975 0.9794 -1.7205 C 0 0 0 0 0 0 0.2598 0.2599 -2.7092 O 0 0 0 0 0 0 -0.3349 0.8032 -0.6150 N 0 0 0 0 0 0 -1.2826 -0.2110 -0.5395 N 0 0 0 0 0 0 -1.9551 -0.5385 0.6273 C 0 0 0 0 0 0 -1.7627 0.0913 1.8021 C 0 0 0 0 0 0 -2.8737 -1.6860 0.5019 C 0 0 0 0 0 0 -3.6989 -1.8242 -0.6371 C 0 0 0 0 0 0 -4.5871 -2.9112 -0.7532 C 0 0 0 0 0 0 -4.6759 -3.8733 0.2720 C 0 0 0 0 0 0 -3.8481 -3.7441 1.4099 C 0 0 0 0 0 0 -2.9624 -2.6552 1.5256 C 0 0 0 0 0 0 -5.5347 -4.9349 0.1117 O 0 0 0 0 0 0 -6.5016 -5.1899 1.0194 C 0 0 0 0 0 0 -6.7437 -4.5429 2.0379 O 0 0 0 0 0 0 -7.3214 -6.4179 0.6561 C 0 0 0 0 0 0 5.0950 6.8253 -0.0445 C 0 0 0 0 0 0 5.0694 8.0463 -0.7490 C 0 0 0 0 0 0 5.8664 9.1304 -0.3309 C 0 0 0 0 0 0 6.7080 9.0051 0.8024 C 0 0 0 0 0 0 6.7349 7.7790 1.4959 C 0 0 0 0 0 0 5.9395 6.6948 1.0773 C 0 0 0 0 0 0 7.5180 10.0098 1.2831 O 0 0 0 0 0 0 7.5377 11.2463 0.5849 C 0 0 0 0 0 0 4.6768 4.1563 2.5528 H 0 0 0 0 0 0 3.3178 4.3905 3.6439 H 0 0 0 0 0 0 3.2185 3.1918 2.3632 H 0 0 0 0 0 0 3.3197 6.2493 1.9831 H 0 0 0 0 0 0 1.9100 5.2560 1.7477 H 0 0 0 0 0 0 2.3928 1.6903 -1.9934 H 0 0 0 0 0 0 1.1509 2.8089 -2.5249 H 0 0 0 0 0 0 -0.2291 1.3904 0.1997 H 0 0 0 0 0 0 -1.3539 -0.7965 -1.3664 H 0 0 0 0 0 0 -2.3029 -0.2099 2.6880 H 0 0 0 0 0 0 -1.0754 0.9152 1.9137 H 0 0 0 0 0 0 -3.6645 -1.0872 -1.4261 H 0 0 0 0 0 0 -5.2089 -3.0030 -1.6315 H 0 0 0 0 0 0 -3.8957 -4.4778 2.2014 H 0 0 0 0 0 0 -2.3396 -2.5755 2.4042 H 0 0 0 0 0 0 -6.6767 -7.2931 0.5832 H 0 0 0 0 0 0 -8.0787 -6.6051 1.4171 H 0 0 0 0 0 0 -7.8194 -6.2678 -0.3013 H 0 0 0 0 0 0 4.4350 8.1488 -1.6182 H 0 0 0 0 0 0 5.8150 10.0463 -0.8992 H 0 0 0 0 0 0 7.3799 7.6707 2.3558 H 0 0 0 0 0 0 5.9891 5.7607 1.6146 H 0 0 0 0 0 0 7.8775 11.1182 -0.4437 H 0 0 0 0 0 0 6.5552 11.7201 0.5856 H 0 0 0 0 0 0 8.2315 11.9269 1.0782 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 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 7 2 0 0 0 7 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 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 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 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 23 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 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 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC02328792 > -0.665471 > 8.93151e-05 > 1 $$$$ ZINC02330266 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.5601 11.0649 1.8876 C 0 0 0 0 0 0 -1.7355 11.1557 1.0964 O 0 0 0 0 0 0 -2.1058 10.0609 0.3425 C 0 0 0 0 0 0 -1.4048 8.8315 0.3473 C 0 0 0 0 0 0 -1.8492 7.7443 -0.4320 C 0 0 0 0 0 0 -2.9860 7.8962 -1.2567 C 0 0 0 0 0 0 -3.6993 9.1185 -1.2803 C 0 0 0 0 0 0 -3.2538 10.1890 -0.4731 C 0 0 0 0 0 0 -3.9590 11.3645 -0.4815 O 0 0 0 0 0 0 -3.3973 12.3467 -1.3351 C 0 0 0 0 0 0 -4.8180 9.3385 -2.0574 O 0 0 0 0 0 0 -5.2258 8.3270 -2.9653 C 0 0 0 0 0 0 -1.0857 6.4539 -0.4013 C 0 0 0 0 0 0 0.1389 6.4658 -0.3006 O 0 0 0 0 0 0 -1.8649 5.3600 -0.4085 N 0 0 0 0 0 0 -1.4542 4.0322 -0.3753 C 0 0 0 0 0 0 -0.3030 3.5354 -0.6957 N 0 0 0 0 0 0 -0.3338 2.1415 -0.5690 C 0 0 0 0 0 0 0.7481 1.3768 -0.8723 C 0 0 0 0 0 0 2.0008 1.9506 -1.2543 C 0 0 0 0 0 0 3.0115 2.3964 -1.6101 N 0 0 0 0 0 0 0.7617 -0.0762 -0.8416 C 0 0 0 0 0 0 1.5096 -0.7644 -0.1512 O 0 0 0 0 0 0 -0.1274 -0.6232 -1.6820 N 0 0 0 0 0 0 -0.3785 -2.0493 -1.8222 C 0 0 0 0 0 0 -1.7965 -2.3131 -2.2191 C 0 0 0 0 0 0 -2.5400 -3.4551 -2.3273 C 0 0 0 0 0 0 -3.8387 -3.0535 -2.7475 C 0 0 0 0 0 0 -3.7934 -1.6940 -2.8683 C 0 0 0 0 0 0 -2.5553 -1.2263 -2.5530 O 0 0 0 0 0 0 -1.6809 1.7753 -0.0861 C 0 0 0 0 0 0 -2.3869 2.9662 0.0126 C 0 0 0 0 0 0 -3.7249 3.0220 0.4440 C 0 0 0 0 0 0 -4.3524 1.8058 0.7916 C 0 0 0 0 0 0 -3.6384 0.5859 0.7190 C 0 0 0 0 0 0 -2.2922 0.5599 0.2899 C 0 0 0 0 0 0 -0.3975 12.0135 2.3990 H 0 0 0 0 0 0 -0.6520 10.2912 2.6510 H 0 0 0 0 0 0 0.3200 10.8666 1.2743 H 0 0 0 0 0 0 -0.5199 8.6926 0.9510 H 0 0 0 0 0 0 -3.2925 7.0702 -1.8790 H 0 0 0 0 0 0 -4.0219 13.2396 -1.3238 H 0 0 0 0 0 0 -2.3959 12.6347 -1.0128 H 0 0 0 0 0 0 -3.3430 11.9880 -2.3640 H 0 0 0 0 0 0 -6.0882 8.6800 -3.5307 H 0 0 0 0 0 0 -4.4372 8.0910 -3.6811 H 0 0 0 0 0 0 -5.5256 7.4187 -2.4413 H 0 0 0 0 0 0 -2.8510 5.5447 -0.3611 H 0 0 0 0 0 0 -0.7330 -0.0205 -2.2198 H 0 0 0 0 0 0 0.3003 -2.4553 -2.5729 H 0 0 0 0 0 0 -0.1640 -2.5730 -0.8885 H 0 0 0 0 0 0 -2.1920 -4.4582 -2.1258 H 0 0 0 0 0 0 -4.6979 -3.6805 -2.9384 H 0 0 0 0 0 0 -4.5143 -0.9411 -3.1544 H 0 0 0 0 0 0 -4.2560 3.9588 0.5212 H 0 0 0 0 0 0 -5.3788 1.8062 1.1308 H 0 0 0 0 0 0 -4.1237 -0.3371 1.0039 H 0 0 0 0 0 0 -1.7666 -0.3816 0.2718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 41 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 32 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 3 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 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 30 1 0 0 0 26 27 2 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC02330266 > 43.4963 > 0.00012616 > 1 $$$$ ZINC02332412 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.1037 1.5845 2.6941 C 0 0 0 0 0 0 2.8322 0.7715 3.6023 O 0 0 0 0 0 0 2.8137 -0.5954 3.4160 C 0 0 0 0 0 0 1.9539 -1.2487 2.5027 C 0 0 0 0 0 0 1.9998 -2.6495 2.3458 C 0 0 0 0 0 0 2.8915 -3.4079 3.1310 C 0 0 0 0 0 0 3.7496 -2.7780 4.0639 C 0 0 0 0 0 0 3.7012 -1.3710 4.1947 C 0 0 0 0 0 0 4.5415 -0.7402 5.0746 O 0 0 0 0 0 0 4.0363 -0.7051 6.3981 C 0 0 0 0 0 0 4.6469 -3.4593 4.8608 O 0 0 0 0 0 0 4.6904 -4.8756 4.7717 C 0 0 0 0 0 0 1.1422 -3.3294 1.3745 C 0 0 0 0 0 0 0.5363 -4.4958 1.6362 N 0 0 0 0 0 0 -0.1756 -4.8425 0.4964 N 0 0 0 0 0 0 0.0500 -3.8704 -0.3904 C 0 0 0 0 0 0 0.8544 -2.9256 0.1209 N 0 0 0 0 0 0 1.3303 -1.7705 -0.5391 C 0 0 0 0 0 0 0.4361 -0.7355 -0.8899 C 0 0 0 0 0 0 0.9176 0.4293 -1.5181 C 0 0 0 0 0 0 2.2920 0.5640 -1.7953 C 0 0 0 0 0 0 3.1857 -0.4673 -1.4470 C 0 0 0 0 0 0 2.7068 -1.6343 -0.8209 C 0 0 0 0 0 0 -0.5934 -3.8207 -2.0333 S 0 0 0 0 0 0 -1.6219 -5.3299 -1.9868 C 0 0 0 0 0 0 -2.3852 -5.6233 -3.2784 C 0 0 0 0 0 0 -3.2308 -6.5166 -3.3081 O 0 0 0 0 0 0 -2.0980 -4.8862 -4.3572 N 0 0 0 0 0 0 -2.7550 -5.0964 -5.5644 N 0 0 0 0 0 0 -2.5228 -4.3469 -6.7089 C 0 0 0 0 0 0 -1.6109 -3.3552 -6.7401 C 0 0 0 0 0 0 -3.3197 -4.7452 -7.8402 C 0 0 0 0 0 0 -3.1477 -4.3736 -9.1518 C 0 0 0 0 0 0 -4.1235 -4.9303 -10.0307 C 0 0 0 0 0 0 -5.0379 -5.7169 -9.3817 C 0 0 0 0 0 0 -4.7200 -5.7887 -7.6711 S 0 0 0 0 0 0 2.3996 1.3967 1.6606 H 0 0 0 0 0 0 1.0290 1.4301 2.7969 H 0 0 0 0 0 0 2.3069 2.6334 2.9093 H 0 0 0 0 0 0 1.2486 -0.6871 1.9119 H 0 0 0 0 0 0 2.8994 -4.4789 2.9950 H 0 0 0 0 0 0 4.7369 -0.1740 7.0420 H 0 0 0 0 0 0 3.0794 -0.1829 6.4399 H 0 0 0 0 0 0 3.9044 -1.7095 6.8025 H 0 0 0 0 0 0 4.9843 -5.2036 3.7738 H 0 0 0 0 0 0 5.4314 -5.2567 5.4743 H 0 0 0 0 0 0 3.7297 -5.3221 5.0322 H 0 0 0 0 0 0 -0.6195 -0.8302 -0.6778 H 0 0 0 0 0 0 0.2323 1.2200 -1.7882 H 0 0 0 0 0 0 2.6614 1.4585 -2.2770 H 0 0 0 0 0 0 4.2403 -0.3628 -1.6589 H 0 0 0 0 0 0 3.4009 -2.4182 -0.5520 H 0 0 0 0 0 0 -0.9905 -6.1904 -1.7637 H 0 0 0 0 0 0 -2.3458 -5.2454 -1.1756 H 0 0 0 0 0 0 -1.4128 -4.1452 -4.3356 H 0 0 0 0 0 0 -3.4440 -5.8428 -5.5592 H 0 0 0 0 0 0 -1.4382 -2.7849 -7.6403 H 0 0 0 0 0 0 -1.0170 -3.0817 -5.8822 H 0 0 0 0 0 0 -2.3597 -3.7310 -9.5145 H 0 0 0 0 0 0 -4.1190 -4.7346 -11.0935 H 0 0 0 0 0 0 -5.8775 -6.2560 -9.7965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 41 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 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 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 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 M END > ZINC02332412 > 18.4393 > 7.8039e-05 > 1 $$$$ ZINC02332805 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.4946 -5.9671 -12.7904 C 0 0 0 0 0 0 -5.1745 -5.9845 -11.5448 O 0 0 0 0 0 0 -4.5091 -5.5298 -10.4249 C 0 0 0 0 0 0 -3.1842 -5.0299 -10.4497 C 0 0 0 0 0 0 -2.5660 -4.5823 -9.2685 C 0 0 0 0 0 0 -3.2529 -4.6261 -8.0378 C 0 0 0 0 0 0 -4.5755 -5.1177 -8.0152 C 0 0 0 0 0 0 -5.2102 -5.5735 -9.1982 C 0 0 0 0 0 0 -6.4979 -6.0690 -9.2314 O 0 0 0 0 0 0 -7.2259 -6.1490 -8.0159 C 0 0 0 0 0 0 -2.6061 -4.1437 -6.8032 C 0 0 0 0 0 0 -3.2782 -3.4268 -5.8821 C 0 0 0 0 0 0 -1.2841 -4.5339 -6.6584 N 0 0 0 0 0 0 -0.5137 -4.2212 -5.5443 N 0 0 0 0 0 0 0.7175 -4.7232 -5.3960 C 0 0 0 0 0 0 1.2180 -5.4695 -6.2366 O 0 0 0 0 0 0 1.5030 -4.3363 -4.1431 C 0 0 0 0 0 0 0.5292 -3.4502 -2.8767 S 0 0 0 0 0 0 1.7897 -3.2274 -1.6607 C 0 0 0 0 0 0 3.0659 -3.5930 -1.8002 N 0 0 0 0 0 0 3.7053 -3.2058 -0.6307 N 0 0 0 0 0 0 2.7750 -2.6387 0.1505 C 0 0 0 0 0 0 1.5798 -2.6410 -0.4720 N 0 0 0 0 0 0 0.3649 -2.0963 -0.0003 C 0 0 0 0 0 0 -0.7259 -2.9433 0.2934 C 0 0 0 0 0 0 -1.9317 -2.3981 0.7755 C 0 0 0 0 0 0 -2.0500 -1.0077 0.9671 C 0 0 0 0 0 0 -0.9626 -0.1610 0.6761 C 0 0 0 0 0 0 0.2439 -0.7033 0.1925 C 0 0 0 0 0 0 3.0780 -2.0958 1.4759 C 0 0 0 0 0 0 4.2540 -1.3374 1.6642 C 0 0 0 0 0 0 4.5600 -0.7967 2.9286 C 0 0 0 0 0 0 3.6916 -1.0133 4.0155 C 0 0 0 0 0 0 2.5203 -1.7743 3.8384 C 0 0 0 0 0 0 2.2158 -2.3157 2.5739 C 0 0 0 0 0 0 -5.1528 -6.3633 -13.5635 H 0 0 0 0 0 0 -4.2200 -4.9521 -13.0805 H 0 0 0 0 0 0 -3.6014 -6.5927 -12.7662 H 0 0 0 0 0 0 -2.6185 -4.9746 -11.3663 H 0 0 0 0 0 0 -1.5602 -4.1906 -9.3164 H 0 0 0 0 0 0 -5.0875 -5.1494 -7.0671 H 0 0 0 0 0 0 -8.2125 -6.5666 -8.2160 H 0 0 0 0 0 0 -6.7312 -6.8034 -7.2970 H 0 0 0 0 0 0 -7.3697 -5.1632 -7.5717 H 0 0 0 0 0 0 -4.3129 -3.1567 -6.0359 H 0 0 0 0 0 0 -2.8235 -3.0890 -4.9639 H 0 0 0 0 0 0 -0.8523 -5.1778 -7.3147 H 0 0 0 0 0 0 -0.9328 -3.6135 -4.8552 H 0 0 0 0 0 0 2.3458 -3.7162 -4.4499 H 0 0 0 0 0 0 1.9173 -5.2453 -3.7055 H 0 0 0 0 0 0 -0.6422 -4.0112 0.1495 H 0 0 0 0 0 0 -2.7665 -3.0469 0.9985 H 0 0 0 0 0 0 -2.9755 -0.5900 1.3377 H 0 0 0 0 0 0 -1.0532 0.9055 0.8248 H 0 0 0 0 0 0 1.0751 -0.0474 -0.0251 H 0 0 0 0 0 0 4.9250 -1.1725 0.8326 H 0 0 0 0 0 0 5.4627 -0.2183 3.0640 H 0 0 0 0 0 0 3.9269 -0.6001 4.9860 H 0 0 0 0 0 0 1.8565 -1.9460 4.6736 H 0 0 0 0 0 0 1.3191 -2.9053 2.4531 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 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 10 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 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 17 50 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 30 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 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 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02332805 > 19.4939 > 6.88018e-05 > 1 $$$$ ZINC02333826 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.0893 14.1414 1.6647 C 0 0 0 0 0 0 -2.7168 12.6546 1.6680 C 0 0 0 0 0 0 -1.5655 12.3373 0.7063 C 0 0 0 0 0 0 -1.2800 10.9512 0.7648 O 0 0 0 0 0 0 -0.2964 10.4464 -0.0038 C 0 0 0 0 0 0 0.3846 11.1292 -0.7707 O 0 0 0 0 0 0 -0.1182 8.9750 0.1697 C 0 0 0 0 0 0 0.8782 8.3060 -0.5763 C 0 0 0 0 0 0 1.0723 6.9183 -0.4344 C 0 0 0 0 0 0 0.2761 6.1750 0.4616 C 0 0 0 0 0 0 -0.7244 6.8338 1.2038 C 0 0 0 0 0 0 -0.9191 8.2221 1.0621 C 0 0 0 0 0 0 0.4300 4.8447 0.5997 N 0 0 0 0 0 0 1.4908 4.0113 0.6217 C 0 0 0 0 0 0 1.3000 2.6096 0.5340 C 0 0 0 0 0 0 2.3352 1.7498 0.6354 N 0 0 0 0 0 0 3.5723 2.2789 0.7854 C 0 0 0 0 0 0 4.6886 1.4243 0.8884 C 0 0 0 0 0 0 5.9887 1.9441 1.0383 C 0 0 0 0 0 0 6.1830 3.3362 1.0876 C 0 0 0 0 0 0 5.0762 4.2011 0.9888 C 0 0 0 0 0 0 3.7691 3.6952 0.8392 C 0 0 0 0 0 0 2.7213 4.5487 0.7572 N 0 0 0 0 0 0 0.0600 2.1351 0.3352 N 0 0 0 0 0 0 -0.4697 0.5624 -0.1022 S 0 0 0 0 0 0 -1.9118 0.5768 0.1822 O 0 0 0 0 0 0 0.0334 0.3372 -1.4650 O 0 0 0 0 0 0 0.3446 -0.5428 1.0516 C 0 0 0 0 0 0 1.4074 -1.3575 0.6180 C 0 0 0 0 0 0 2.0530 -2.2130 1.5335 C 0 0 0 0 0 0 1.6346 -2.2578 2.8886 C 0 0 0 0 0 0 0.5649 -1.4367 3.3034 C 0 0 0 0 0 0 -0.0825 -0.5800 2.3910 C 0 0 0 0 0 0 2.2081 -3.0603 3.8495 O 0 0 0 0 0 0 3.2776 -3.9109 3.4628 C 0 0 0 0 0 0 -3.4056 14.4667 0.6730 H 0 0 0 0 0 0 -3.9092 14.3390 2.3559 H 0 0 0 0 0 0 -2.2440 14.7606 1.9667 H 0 0 0 0 0 0 -3.5911 12.0616 1.3967 H 0 0 0 0 0 0 -2.4398 12.3528 2.6788 H 0 0 0 0 0 0 -0.6766 12.9087 0.9781 H 0 0 0 0 0 0 -1.8363 12.6153 -0.3135 H 0 0 0 0 0 0 1.5024 8.8570 -1.2656 H 0 0 0 0 0 0 1.8392 6.4296 -1.0178 H 0 0 0 0 0 0 -1.3488 6.2866 1.8946 H 0 0 0 0 0 0 -1.6906 8.6994 1.6485 H 0 0 0 0 0 0 -0.3892 4.3991 0.9800 H 0 0 0 0 0 0 4.5351 0.3566 0.8487 H 0 0 0 0 0 0 6.8355 1.2751 1.1144 H 0 0 0 0 0 0 7.1793 3.7423 1.2022 H 0 0 0 0 0 0 5.2197 5.2705 1.0293 H 0 0 0 0 0 0 -0.5658 2.8473 0.0008 H 0 0 0 0 0 0 1.7260 -1.3111 -0.4132 H 0 0 0 0 0 0 2.8663 -2.8221 1.1706 H 0 0 0 0 0 0 0.2398 -1.4668 4.3332 H 0 0 0 0 0 0 -0.9017 0.0489 2.7068 H 0 0 0 0 0 0 2.9638 -4.6246 2.6999 H 0 0 0 0 0 0 4.1296 -3.3378 3.0946 H 0 0 0 0 0 0 3.6141 -4.4814 4.3284 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 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 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 23 2 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 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 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 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC02333826 > -10.8496 > 6.6766e-05 > 1 $$$$ ZINC02338551 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 2.1987 2.4132 -1.7930 C 0 0 0 0 0 0 1.6588 2.5034 -0.3571 C 0 0 1 0 0 0 1.8786 1.5614 0.1508 H 0 0 0 0 0 0 2.3378 3.6223 0.4162 C 0 0 0 0 0 0 2.0747 4.9757 0.1034 C 0 0 0 0 0 0 2.7001 6.0070 0.8306 C 0 0 0 0 0 0 3.5929 5.6928 1.8727 C 0 0 0 0 0 0 3.8636 4.3471 2.1848 C 0 0 0 0 0 0 3.2392 3.3148 1.4581 C 0 0 0 0 0 0 0.2146 2.7106 -0.3576 N 0 0 0 0 0 0 -0.7170 1.7495 -0.4627 C 0 0 0 0 0 0 -0.3966 0.5713 -0.6204 O 0 0 0 0 0 0 -2.1234 2.1972 -0.3659 C 0 0 0 0 0 0 -2.4240 3.5104 -0.2530 C 0 0 0 0 0 0 -3.8020 3.9413 -0.1455 C 0 0 0 0 0 0 -4.8071 3.0492 -0.1709 C 0 0 0 0 0 0 -6.1414 3.4316 -0.0419 N 0 0 0 0 0 0 -6.4518 4.6841 0.0976 C 0 0 0 0 0 0 -7.8207 5.1528 0.2354 C 0 0 0 0 0 0 -8.1100 6.4608 0.3774 C 0 0 0 0 0 0 -7.0630 7.4534 0.3982 C 0 0 0 0 0 0 -5.7875 7.0528 0.2743 C 0 0 0 0 0 0 -5.4319 5.6904 0.1234 N 0 0 0 0 0 0 -4.1040 5.3695 0.0071 C 0 0 0 0 0 0 -3.2031 6.2116 0.0270 O 0 0 0 0 0 0 -4.5223 1.6805 -0.3077 N 0 0 0 0 0 0 -3.2185 1.2544 -0.3919 C 0 0 0 0 0 0 -1.9745 -0.3318 -0.5844 H 0 0 0 0 0 0 -5.6346 0.6956 -0.3576 C 0 0 0 0 0 0 -5.9317 0.1027 1.0302 C 0 0 0 0 0 0 -6.7452 -1.1714 0.9290 C 0 0 0 0 0 0 -8.0712 -1.1271 0.4573 C 0 0 0 0 0 0 -8.8168 -2.3134 0.3352 C 0 0 0 0 0 0 -8.2486 -3.5622 0.6884 C 0 0 0 0 0 0 -6.9235 -3.6085 1.1789 C 0 0 0 0 0 0 -6.1775 -2.4093 1.2953 C 0 0 0 0 0 0 -6.4214 -4.8492 1.5093 O 0 0 0 0 0 0 -5.2242 -4.9202 2.2680 C 0 0 0 0 0 0 -8.9193 -4.7627 0.5866 O 0 0 0 0 0 0 -10.2730 -4.7530 0.1588 C 0 0 0 0 0 0 1.7478 1.5829 -2.3372 H 0 0 0 0 0 0 2.0088 3.3267 -2.3571 H 0 0 0 0 0 0 3.2772 2.2498 -1.7890 H 0 0 0 0 0 0 1.4061 5.2342 -0.7044 H 0 0 0 0 0 0 2.5026 7.0412 0.5861 H 0 0 0 0 0 0 4.0764 6.4841 2.4282 H 0 0 0 0 0 0 4.5547 4.1076 2.9807 H 0 0 0 0 0 0 3.4600 2.2867 1.7075 H 0 0 0 0 0 0 -0.0716 3.6608 -0.1833 H 0 0 0 0 0 0 -1.6625 4.2781 -0.2343 H 0 0 0 0 0 0 -8.6489 4.4593 0.2273 H 0 0 0 0 0 0 -9.1401 6.7747 0.4773 H 0 0 0 0 0 0 -7.3019 8.5032 0.5119 H 0 0 0 0 0 0 -4.9718 7.7648 0.2847 H 0 0 0 0 0 0 -6.5421 1.1261 -0.7815 H 0 0 0 0 0 0 -5.3747 -0.0978 -1.0571 H 0 0 0 0 0 0 -5.0120 -0.0862 1.5858 H 0 0 0 0 0 0 -6.4998 0.8214 1.6237 H 0 0 0 0 0 0 -8.5308 -0.1880 0.1838 H 0 0 0 0 0 0 -9.8286 -2.2419 -0.0335 H 0 0 0 0 0 0 -5.1653 -2.4330 1.6664 H 0 0 0 0 0 0 -4.3635 -4.5923 1.6845 H 0 0 0 0 0 0 -5.2923 -4.3276 3.1815 H 0 0 0 0 0 0 -5.0472 -5.9554 2.5602 H 0 0 0 0 0 0 -10.6564 -5.7733 0.1600 H 0 0 0 0 0 0 -10.9002 -4.1655 0.8307 H 0 0 0 0 0 0 -10.3678 -4.3675 -0.8570 H 0 0 0 0 0 0 -2.9666 -0.0734 -0.5024 N 0 3 0 0 0 0 -3.6646 -0.8026 -0.5423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 68 2 0 0 0 28 68 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 39 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC02338551 > 2_S_10_4_1_3 > 76.1584 > 7.35622e-05 > 1 > 2_S_10_4_1_3 $$$$ ZINC02339497 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 2.2792 1.6403 2.6195 C 0 0 0 0 0 0 3.0064 0.8057 3.5089 O 0 0 0 0 0 0 2.9274 -0.5607 3.3359 C 0 0 0 0 0 0 2.0158 -1.1863 2.4539 C 0 0 0 0 0 0 2.0008 -2.5891 2.3092 C 0 0 0 0 0 0 2.8838 -3.3764 3.0756 C 0 0 0 0 0 0 3.7934 -2.7739 3.9772 C 0 0 0 0 0 0 3.8056 -1.3650 4.0958 C 0 0 0 0 0 0 4.6961 -0.7611 4.9445 O 0 0 0 0 0 0 4.2347 -0.6988 6.2829 C 0 0 0 0 0 0 4.6858 -3.4844 4.7540 O 0 0 0 0 0 0 4.6660 -4.9022 4.6815 C 0 0 0 0 0 0 1.0892 -3.2420 1.3690 C 0 0 0 0 0 0 0.4444 -4.3805 1.6585 N 0 0 0 0 0 0 -0.3120 -4.7084 0.5421 N 0 0 0 0 0 0 -0.0723 -3.7542 -0.3598 C 0 0 0 0 0 0 0.7831 -2.8380 0.1198 N 0 0 0 0 0 0 1.2859 -1.7088 -0.5643 C 0 0 0 0 0 0 0.4251 -0.6396 -0.8953 C 0 0 0 0 0 0 0.9349 0.4997 -1.5475 C 0 0 0 0 0 0 2.3042 0.5745 -1.8687 C 0 0 0 0 0 0 3.1645 -0.4913 -1.5404 C 0 0 0 0 0 0 2.6573 -1.6328 -0.8901 C 0 0 0 0 0 0 -0.7565 -3.6956 -1.9864 S 0 0 0 0 0 0 -1.9092 -5.1083 -1.8641 C 0 0 0 0 0 0 -2.7384 -5.3659 -3.1220 C 0 0 0 0 0 0 -3.6847 -6.1491 -3.0784 O 0 0 0 0 0 0 -2.3811 -4.7150 -4.2395 N 0 0 0 0 0 0 -3.0148 -4.8434 -5.4284 N 0 0 0 0 0 0 -2.5722 -4.1529 -6.4179 C 0 0 0 0 0 0 -3.1749 -4.2006 -7.7676 C 0 0 0 0 0 0 -2.5841 -3.3927 -8.7659 C 0 0 0 0 0 0 -3.0920 -3.3749 -10.0787 C 0 0 0 0 0 0 -4.2023 -4.1677 -10.4139 C 0 0 0 0 0 0 -4.8035 -4.9786 -9.4324 C 0 0 0 0 0 0 -4.3006 -5.0018 -8.1155 C 0 0 0 0 0 0 -4.9354 -5.8128 -7.2155 O 0 0 0 0 0 0 -4.6847 -4.1415 -11.6891 O 0 0 0 0 0 0 2.5287 2.6820 2.8205 H 0 0 0 0 0 0 2.5335 1.4355 1.5782 H 0 0 0 0 0 0 1.2034 1.5272 2.7586 H 0 0 0 0 0 0 1.3167 -0.6016 1.8785 H 0 0 0 0 0 0 2.8448 -4.4479 2.9498 H 0 0 0 0 0 0 4.9743 -0.1896 6.9004 H 0 0 0 0 0 0 3.2993 -0.1414 6.3507 H 0 0 0 0 0 0 4.0789 -1.6949 6.6992 H 0 0 0 0 0 0 3.6951 -5.3037 4.9751 H 0 0 0 0 0 0 4.9162 -5.2538 3.6797 H 0 0 0 0 0 0 5.4102 -5.3068 5.3673 H 0 0 0 0 0 0 -0.6261 -0.6878 -0.6481 H 0 0 0 0 0 0 0.2755 1.3176 -1.8010 H 0 0 0 0 0 0 2.6957 1.4499 -2.3679 H 0 0 0 0 0 0 4.2156 -0.4322 -1.7850 H 0 0 0 0 0 0 3.3262 -2.4429 -0.6357 H 0 0 0 0 0 0 -1.3481 -6.0155 -1.6375 H 0 0 0 0 0 0 -2.5944 -4.9408 -1.0322 H 0 0 0 0 0 0 -1.5980 -4.0774 -4.1967 H 0 0 0 0 0 0 -1.7130 -3.4951 -6.2757 H 0 0 0 0 0 0 -1.7295 -2.7739 -8.5346 H 0 0 0 0 0 0 -2.6295 -2.7521 -10.8311 H 0 0 0 0 0 0 -5.6576 -5.5932 -9.6758 H 0 0 0 0 0 0 -4.5328 -5.7719 -6.3519 H 0 0 0 0 0 0 -5.4306 -4.7062 -11.8253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 49 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 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 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 38 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC02339497 > 37.8962 > 8.16822e-05 > 1 $$$$ ZINC02339511 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 2.0309 0.8770 5.2768 C 0 0 0 0 0 0 2.9672 2.0702 4.9876 C 0 0 0 0 0 0 4.3305 1.7990 5.6465 C 0 0 0 0 0 0 2.4001 3.3930 5.5455 C 0 0 0 0 0 0 3.2734 2.1730 3.5906 O 0 0 0 0 0 0 2.3557 2.4038 2.6262 C 0 0 0 0 0 0 1.1510 2.5710 2.8046 O 0 0 0 0 0 0 3.0086 2.3621 1.4094 N 0 0 0 0 0 0 2.4050 2.6459 0.1014 C 0 0 1 0 0 0 3.2139 2.4929 -0.6129 H 0 0 0 0 0 0 1.2770 1.6423 -0.2489 C 0 0 0 0 0 0 1.7099 0.2053 -0.1598 C 0 0 0 0 0 0 2.4784 -0.4695 -1.0761 C 0 0 0 0 0 0 2.6727 -1.7669 -0.6329 N 0 0 0 0 0 0 3.2041 -2.4597 -1.1387 H 0 0 0 0 0 0 2.0318 -1.9746 0.5703 C 0 0 0 0 0 0 1.4025 -0.7354 0.8878 C 0 0 0 0 0 0 0.6559 -0.6835 2.0883 C 0 0 0 0 0 0 0.5509 -1.8057 2.9359 C 0 0 0 0 0 0 1.1894 -3.0140 2.5976 C 0 0 0 0 0 0 1.9335 -3.1007 1.4063 C 0 0 0 0 0 0 1.9774 4.0945 -0.0422 C 0 0 0 0 0 0 1.7935 4.9716 0.9531 N 0 0 0 0 0 0 1.4241 6.1572 0.3526 N 0 0 0 0 0 0 1.4162 5.8971 -0.9533 C 0 0 0 0 0 0 1.7589 4.6348 -1.2613 N 0 0 0 0 0 0 1.8594 4.0608 -2.5279 N 0 0 0 0 0 0 1.5775 4.7750 -3.6850 C 0 0 0 0 0 0 1.2309 6.0804 -3.6752 C 0 0 0 0 0 0 1.0227 7.0589 -2.2104 S 0 0 0 0 0 0 1.7818 4.0458 -4.9502 C 0 0 0 0 0 0 2.3902 4.6755 -6.0566 C 0 0 0 0 0 0 2.5791 3.9623 -7.2551 C 0 0 0 0 0 0 2.1605 2.6214 -7.3569 C 0 0 0 0 0 0 1.5408 1.9797 -6.2561 C 0 0 0 0 0 0 1.3549 2.7041 -5.0622 C 0 0 0 0 0 0 1.1007 0.6744 -6.2647 O 0 0 0 0 0 0 1.2024 -0.0580 -7.4773 C 0 0 0 0 0 0 2.4214 -0.0466 4.8477 H 0 0 0 0 0 0 1.9119 0.7196 6.3489 H 0 0 0 0 0 0 1.0328 1.0303 4.8663 H 0 0 0 0 0 0 5.0334 2.6097 5.4509 H 0 0 0 0 0 0 4.2378 1.6980 6.7282 H 0 0 0 0 0 0 4.7778 0.8794 5.2673 H 0 0 0 0 0 0 1.4162 3.6229 5.1358 H 0 0 0 0 0 0 2.2902 3.3495 6.6291 H 0 0 0 0 0 0 3.0540 4.2339 5.3127 H 0 0 0 0 0 0 3.9998 2.2045 1.4692 H 0 0 0 0 0 0 0.9007 1.8402 -1.2518 H 0 0 0 0 0 0 0.4206 1.8140 0.4045 H 0 0 0 0 0 0 2.9058 -0.1328 -2.0107 H 0 0 0 0 0 0 0.1613 0.2378 2.3596 H 0 0 0 0 0 0 -0.0240 -1.7353 3.8490 H 0 0 0 0 0 0 1.1043 -3.8719 3.2501 H 0 0 0 0 0 0 2.4211 -4.0256 1.1400 H 0 0 0 0 0 0 2.1569 3.0993 -2.5834 H 0 0 0 0 0 0 1.0428 6.6089 -4.5983 H 0 0 0 0 0 0 2.7266 5.7002 -5.9898 H 0 0 0 0 0 0 3.0496 4.4451 -8.0993 H 0 0 0 0 0 0 2.3251 2.1081 -8.2919 H 0 0 0 0 0 0 0.8619 2.2175 -4.2338 H 0 0 0 0 0 0 2.2423 -0.1807 -7.7827 H 0 0 0 0 0 0 0.7822 -1.0533 -7.3327 H 0 0 0 0 0 0 0.6429 0.4218 -8.2816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 4 47 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 48 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 51 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 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 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 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC02339511 > 9_S_8_22_11_10 > -0.646501 > 8.00003e-05 > 1 > 9_S_8_22_11_10 $$$$ ZINC02340282 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.6055 4.4965 -1.4217 C 0 0 0 0 0 0 0.5493 3.6038 -0.8036 C 0 0 0 0 0 0 -0.1711 2.6976 -1.6076 C 0 0 0 0 0 0 -1.1531 1.8680 -1.0320 C 0 0 0 0 0 0 -1.4294 1.9409 0.3516 C 0 0 0 0 0 0 -0.7011 2.8469 1.1521 C 0 0 0 0 0 0 0.2821 3.6763 0.5785 C 0 0 0 0 0 0 -2.4552 1.0978 0.9676 C 0 0 0 0 0 0 -2.2771 0.4814 2.1447 N 0 0 0 0 0 0 -3.4482 -0.2124 2.4160 N 0 0 0 0 0 0 -4.2686 0.0352 1.3926 C 0 0 0 0 0 0 -3.6858 0.8344 0.4857 N 0 0 0 0 0 0 -4.2680 1.3329 -0.7009 C 0 0 0 0 0 0 -4.5269 2.7142 -0.8336 C 0 0 0 0 0 0 -5.0943 3.2138 -2.0218 C 0 0 0 0 0 0 -5.4046 2.3361 -3.0788 C 0 0 0 0 0 0 -5.1470 0.9574 -2.9489 C 0 0 0 0 0 0 -4.5784 0.4552 -1.7624 C 0 0 0 0 0 0 -5.9180 -0.5761 1.2403 S 0 0 0 0 0 0 -5.9979 -1.5750 2.7678 C 0 0 0 0 0 0 -7.3308 -2.2884 2.9939 C 0 0 0 0 0 0 -7.4439 -3.1228 3.8910 O 0 0 0 0 0 0 -8.3558 -1.9700 2.1953 N 0 0 0 0 0 0 -9.5964 -2.5792 2.3457 N 0 0 0 0 0 0 -10.6294 -2.4347 1.4332 C 0 0 0 0 0 0 -10.5403 -1.6885 0.3156 C 0 0 0 0 0 0 -11.8380 -3.2178 1.7510 C 0 0 0 0 0 0 -12.3278 -3.2682 3.0755 C 0 0 0 0 0 0 -13.4875 -4.0041 3.3803 C 0 0 0 0 0 0 -14.1659 -4.6917 2.3599 C 0 0 0 0 0 0 -13.7036 -4.6553 1.0310 C 0 0 0 0 0 0 -12.5357 -3.9097 0.7343 C 0 0 0 0 0 0 -14.4397 -5.3637 0.1029 O 0 0 0 0 0 0 -13.9898 -5.3627 -1.2440 C 0 0 0 0 0 0 -15.2885 -5.4077 2.6385 O 0 0 0 0 0 0 1.1605 5.4376 -1.7452 H 0 0 0 0 0 0 2.3961 4.7185 -0.7043 H 0 0 0 0 0 0 2.0637 4.0170 -2.2872 H 0 0 0 0 0 0 0.0276 2.6323 -2.6678 H 0 0 0 0 0 0 -1.6902 1.1719 -1.6589 H 0 0 0 0 0 0 -0.8988 2.9036 2.2134 H 0 0 0 0 0 0 0.8300 4.3652 1.2055 H 0 0 0 0 0 0 -4.2876 3.3946 -0.0285 H 0 0 0 0 0 0 -5.2900 4.2717 -2.1225 H 0 0 0 0 0 0 -5.8402 2.7211 -3.9901 H 0 0 0 0 0 0 -5.3854 0.2847 -3.7602 H 0 0 0 0 0 0 -4.3825 -0.6037 -1.6701 H 0 0 0 0 0 0 -5.2075 -2.3261 2.7469 H 0 0 0 0 0 0 -5.8071 -0.9339 3.6290 H 0 0 0 0 0 0 -8.2685 -1.2877 1.4559 H 0 0 0 0 0 0 -9.6536 -3.2601 3.0978 H 0 0 0 0 0 0 -11.3703 -1.6168 -0.3722 H 0 0 0 0 0 0 -9.6525 -1.1316 0.0590 H 0 0 0 0 0 0 -11.8233 -2.7308 3.8653 H 0 0 0 0 0 0 -13.8594 -4.0387 4.3938 H 0 0 0 0 0 0 -12.1481 -3.8661 -0.2709 H 0 0 0 0 0 0 -13.9839 -4.3550 -1.6616 H 0 0 0 0 0 0 -12.9927 -5.7966 -1.3317 H 0 0 0 0 0 0 -14.6655 -5.9661 -1.8501 H 0 0 0 0 0 0 -15.5983 -5.7981 1.8325 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 47 1 0 0 0 19 20 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 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02340282 > 3.75239 > 9.88912e-05 > 1 $$$$ ZINC02341118 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 0.7820 10.9610 5.6373 C 0 0 0 0 0 0 1.0201 9.9092 4.5661 C 0 0 0 0 0 0 1.5719 10.3151 3.3321 C 0 0 0 0 0 0 1.8000 9.3776 2.3070 C 0 0 0 0 0 0 1.4759 8.0159 2.4837 C 0 0 0 0 0 0 0.9290 7.6111 3.7189 C 0 0 0 0 0 0 0.7020 8.5381 4.7562 C 0 0 0 0 0 0 0.0187 7.8967 6.3000 S 0 0 0 0 0 0 -1.1022 8.7618 6.6923 O 0 0 0 0 0 0 -0.1742 6.4444 6.1772 O 0 0 0 0 0 0 1.2734 8.1764 7.4574 N 0 0 1 0 0 0 2.4853 7.3567 7.6447 C 0 0 0 0 0 0 3.1543 7.0184 6.2996 C 0 0 0 0 0 0 3.4647 8.1846 8.4946 C 0 0 0 0 0 0 2.1172 6.0707 8.4064 C 0 0 0 0 0 0 1.7301 7.0356 1.4109 C 0 0 0 0 0 0 0.7293 6.2272 0.8110 C 0 0 0 0 0 0 -0.6424 6.3114 1.1584 C 0 0 0 0 0 0 -1.5875 5.4802 0.5264 C 0 0 0 0 0 0 -1.1757 4.5667 -0.4620 C 0 0 0 0 0 0 0.1836 4.4792 -0.8230 C 0 0 0 0 0 0 1.1438 5.3080 -0.1867 C 0 0 0 0 0 0 2.5258 5.2701 -0.5067 C 0 0 0 0 0 0 3.4185 6.0859 0.0988 N 0 0 0 0 0 0 3.0284 6.9528 1.0368 N 0 0 0 0 0 0 2.9947 4.3968 -1.4224 N 0 0 0 0 0 0 4.2110 4.0823 -1.9080 C 0 0 0 0 0 0 5.1546 5.0739 -2.2386 C 0 0 0 0 0 0 6.4122 4.7155 -2.7552 C 0 0 0 0 0 0 6.7520 3.3548 -2.9618 C 0 0 0 0 0 0 5.7932 2.3570 -2.6452 C 0 0 0 0 0 0 4.5346 2.7298 -2.1215 C 0 0 0 0 0 0 6.0974 0.8973 -2.8210 C 0 0 0 0 0 0 7.1163 0.3795 -2.3693 O 0 0 0 0 0 0 5.1731 0.2089 -3.5017 N 0 0 0 0 0 0 5.2760 -1.2150 -3.7860 C 0 0 0 0 0 0 7.9640 2.9637 -3.4935 O 0 0 0 0 0 0 9.0121 3.9188 -3.5676 C 0 0 0 0 0 0 1.3363 10.7303 6.5454 H 0 0 0 0 0 0 1.1034 11.9474 5.3019 H 0 0 0 0 0 0 -0.2784 11.0319 5.8806 H 0 0 0 0 0 0 1.8283 11.3511 3.1611 H 0 0 0 0 0 0 2.2349 9.7014 1.3712 H 0 0 0 0 0 0 0.6921 6.5690 3.8781 H 0 0 0 0 0 0 1.3511 9.1565 7.7160 H 0 0 0 0 0 0 3.3738 7.9128 5.7156 H 0 0 0 0 0 0 4.0988 6.4950 6.4532 H 0 0 0 0 0 0 2.5326 6.3601 5.6930 H 0 0 0 0 0 0 3.0323 8.4498 9.4606 H 0 0 0 0 0 0 4.3820 7.6289 8.6946 H 0 0 0 0 0 0 3.7509 9.1102 7.9935 H 0 0 0 0 0 0 1.4541 5.4278 7.8278 H 0 0 0 0 0 0 3.0041 5.4817 8.6422 H 0 0 0 0 0 0 1.6124 6.2939 9.3471 H 0 0 0 0 0 0 -0.9816 7.0146 1.9042 H 0 0 0 0 0 0 -2.6329 5.5464 0.7959 H 0 0 0 0 0 0 -1.9091 3.9375 -0.9477 H 0 0 0 0 0 0 0.4685 3.7873 -1.5980 H 0 0 0 0 0 0 2.2991 3.6998 -1.6150 H 0 0 0 0 0 0 4.9234 6.1193 -2.0936 H 0 0 0 0 0 0 7.0985 5.5129 -2.9918 H 0 0 0 0 0 0 3.8258 1.9591 -1.8566 H 0 0 0 0 0 0 4.3906 0.7234 -3.8721 H 0 0 0 0 0 0 6.1743 -1.4262 -4.3686 H 0 0 0 0 0 0 5.3288 -1.7900 -2.8601 H 0 0 0 0 0 0 4.4105 -1.5555 -4.3539 H 0 0 0 0 0 0 9.9300 3.4191 -3.8768 H 0 0 0 0 0 0 8.7941 4.6919 -4.3052 H 0 0 0 0 0 0 9.2005 4.3834 -2.5987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 44 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 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 15 54 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 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 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 26 59 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 37 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 62 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 M END > ZINC02341118 > 27.6996 > 9.47143e-05 > 1 > 11_R_8_12_45 $$$$ ZINC02341684 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.8634 5.4351 -3.2914 C 0 0 0 0 0 0 0.9019 4.3546 -2.2305 C 0 0 0 0 0 0 0.5462 4.6565 -0.8999 C 0 0 0 0 0 0 0.5861 3.6536 0.0874 C 0 0 0 0 0 0 0.9818 2.3422 -0.2526 C 0 0 0 0 0 0 1.3393 2.0403 -1.5838 C 0 0 0 0 0 0 1.3002 3.0451 -2.5693 C 0 0 0 0 0 0 1.0358 1.3375 0.7388 N 0 0 0 0 0 0 2.1281 0.6905 1.1908 C 0 0 0 0 0 0 1.7766 -0.2359 2.0941 N 0 0 0 0 0 0 0.3964 -0.1673 2.2238 N 0 0 0 0 0 0 -0.0054 0.7888 1.3833 C 0 0 0 0 0 0 -1.6831 1.2708 1.1183 S 0 0 0 0 0 0 -2.4952 0.1700 2.3292 C 0 0 0 0 0 0 -4.0159 0.3100 2.3999 C 0 0 0 0 0 0 -4.6567 -0.3055 3.2510 O 0 0 0 0 0 0 -4.6141 1.1131 1.5128 N 0 0 0 0 0 0 -5.9935 1.2868 1.5204 N 0 0 0 0 0 0 -6.6780 1.9767 0.5323 C 0 0 0 0 0 0 -6.0809 2.5461 -0.5321 C 0 0 0 0 0 0 -8.1426 1.9945 0.7038 C 0 0 0 0 0 0 -8.7092 2.2295 1.9768 C 0 0 0 0 0 0 -10.1061 2.2597 2.1419 C 0 0 0 0 0 0 -10.9444 2.0577 1.0325 C 0 0 0 0 0 0 -10.4077 1.8259 -0.2479 C 0 0 0 0 0 0 -8.9996 1.7994 -0.4037 C 0 0 0 0 0 0 -11.3145 1.6388 -1.2715 O 0 0 0 0 0 0 -10.8058 1.3812 -2.5721 C 0 0 0 0 0 0 -12.2969 2.0839 1.1757 O 0 0 0 0 0 0 3.5165 0.9101 0.7813 C 0 0 0 0 0 0 4.0349 2.2140 0.6122 C 0 0 0 0 0 0 5.3706 2.4027 0.2061 C 0 0 0 0 0 0 6.1996 1.2891 -0.0289 C 0 0 0 0 0 0 5.6933 -0.0131 0.1453 C 0 0 0 0 0 0 4.3569 -0.2007 0.5500 C 0 0 0 0 0 0 1.8300 5.9356 -3.3543 H 0 0 0 0 0 0 0.6310 5.0129 -4.2697 H 0 0 0 0 0 0 0.1039 6.1827 -3.0604 H 0 0 0 0 0 0 0.2422 5.6580 -0.6304 H 0 0 0 0 0 0 0.3121 3.8947 1.1047 H 0 0 0 0 0 0 1.6493 1.0405 -1.8528 H 0 0 0 0 0 0 1.5794 2.8055 -3.5854 H 0 0 0 0 0 0 -2.2614 -0.8672 2.0871 H 0 0 0 0 0 0 -2.0885 0.3661 3.3219 H 0 0 0 0 0 0 -4.0919 1.6313 0.8209 H 0 0 0 0 0 0 -6.4905 0.7613 2.2340 H 0 0 0 0 0 0 -6.6600 3.0634 -1.2831 H 0 0 0 0 0 0 -5.0128 2.5179 -0.6821 H 0 0 0 0 0 0 -8.0745 2.4014 2.8339 H 0 0 0 0 0 0 -10.5351 2.4413 3.1163 H 0 0 0 0 0 0 -8.5533 1.6166 -1.3682 H 0 0 0 0 0 0 -10.2034 2.2144 -2.9366 H 0 0 0 0 0 0 -10.2104 0.4674 -2.5936 H 0 0 0 0 0 0 -11.6371 1.2486 -3.2645 H 0 0 0 0 0 0 -12.6875 1.9257 0.3269 H 0 0 0 0 0 0 3.4121 3.0766 0.7978 H 0 0 0 0 0 0 5.7601 3.4025 0.0782 H 0 0 0 0 0 0 7.2251 1.4335 -0.3377 H 0 0 0 0 0 0 6.3296 -0.8690 -0.0284 H 0 0 0 0 0 0 3.9725 -1.2019 0.6866 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 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 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 47 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 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02341684 > 3.50789 > 0.000102909 > 1 $$$$ ZINC02341693 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -3.1680 11.5619 9.8368 C 0 0 0 0 0 0 -3.1323 10.4390 8.8210 C 0 0 0 0 0 0 -2.9074 10.7245 7.4594 C 0 0 0 0 0 0 -2.8688 9.6799 6.5154 C 0 0 0 0 0 0 -3.0637 8.3413 6.9189 C 0 0 0 0 0 0 -3.2707 8.0586 8.2897 C 0 0 0 0 0 0 -3.3087 9.1031 9.2345 C 0 0 0 0 0 0 -3.0061 7.2418 5.8993 C 0 0 0 0 0 0 -2.2958 7.3265 4.8977 O 0 0 0 0 0 0 -3.8180 6.2008 6.1225 N 0 0 0 0 0 0 -3.9614 5.0777 5.2031 C 0 0 0 0 0 0 -2.7282 4.1543 5.2215 C 0 0 0 0 0 0 -2.6625 3.3482 4.0189 N 0 0 0 0 0 0 -2.2316 3.7901 2.7640 C 0 0 0 0 0 0 -2.2891 2.7857 1.8235 C 0 0 0 0 0 0 -2.7594 1.6589 2.5578 C 0 0 0 0 0 0 -3.0037 2.0060 3.9098 C 0 0 0 0 0 0 -3.4671 1.1611 4.8737 N 0 0 0 0 0 0 -3.6830 -0.1019 4.4293 C 0 0 0 0 0 0 -4.1649 -1.0729 5.3318 C 0 0 0 0 0 0 -4.4031 -2.3972 4.9214 C 0 0 0 0 0 0 -4.1591 -2.7685 3.5887 C 0 0 0 0 0 0 -3.6780 -1.8133 2.6750 C 0 0 0 0 0 0 -3.4333 -0.4813 3.0685 C 0 0 0 0 0 0 -2.9686 0.4000 2.1455 N 0 0 0 0 0 0 -1.8389 2.7547 0.1138 S 0 0 0 0 0 0 -1.4692 4.1234 -0.2907 O 0 0 0 0 0 0 -2.8764 2.0279 -0.6376 O 0 0 0 0 0 0 -0.3465 1.7680 0.1241 C 0 0 0 0 0 0 0.8945 2.3874 0.3694 C 0 0 0 0 0 0 2.0671 1.6070 0.4132 C 0 0 0 0 0 0 1.9952 0.2108 0.2184 C 0 0 0 0 0 0 0.7477 -0.4036 -0.0243 C 0 0 0 0 0 0 -0.4256 0.3753 -0.0697 C 0 0 0 0 0 0 3.2566 -0.6266 0.2610 C 0 0 0 0 0 0 -1.8119 5.1042 2.5436 N 0 0 0 0 0 0 -3.8140 11.3078 10.6776 H 0 0 0 0 0 0 -2.1653 11.7547 10.2190 H 0 0 0 0 0 0 -3.5471 12.4805 9.3879 H 0 0 0 0 0 0 -2.7588 11.7437 7.1321 H 0 0 0 0 0 0 -2.6890 9.9063 5.4733 H 0 0 0 0 0 0 -3.3883 7.0411 8.6318 H 0 0 0 0 0 0 -3.4662 8.8743 10.2789 H 0 0 0 0 0 0 -4.4125 6.2420 6.9351 H 0 0 0 0 0 0 -4.1280 5.4759 4.1997 H 0 0 0 0 0 0 -4.8571 4.5096 5.4558 H 0 0 0 0 0 0 -2.7469 3.5027 6.0957 H 0 0 0 0 0 0 -1.7987 4.7212 5.2821 H 0 0 0 0 0 0 -4.3543 -0.7935 6.3576 H 0 0 0 0 0 0 -4.7732 -3.1251 5.6292 H 0 0 0 0 0 0 -4.3409 -3.7832 3.2644 H 0 0 0 0 0 0 -3.4945 -2.1031 1.6506 H 0 0 0 0 0 0 0.9388 3.4571 0.5175 H 0 0 0 0 0 0 3.0190 2.0856 0.5946 H 0 0 0 0 0 0 0.6837 -1.4714 -0.1773 H 0 0 0 0 0 0 -1.3873 -0.0845 -0.2494 H 0 0 0 0 0 0 3.6908 -0.7029 -0.7362 H 0 0 0 0 0 0 3.9983 -0.1822 0.9254 H 0 0 0 0 0 0 3.0443 -1.6337 0.6212 H 0 0 0 0 0 0 -1.5712 5.4100 1.6027 H 0 0 0 0 0 0 -1.8275 5.8668 3.2177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 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 47 1 0 0 0 12 48 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 26 1 0 0 0 16 25 2 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 49 1 0 0 0 21 22 1 0 0 0 21 50 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 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02341693 > 80.916 > 8.97101e-05 > 1 $$$$ ZINC02344207 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 8.7942 12.2257 -2.7412 C 0 0 0 0 0 0 7.4905 11.9016 -2.0299 C 0 0 0 0 0 0 7.1687 12.6190 -0.8576 C 0 0 0 0 0 0 5.9769 12.3505 -0.1583 C 0 0 0 0 0 0 5.0800 11.3606 -0.6117 C 0 0 0 0 0 0 5.4061 10.6366 -1.7766 C 0 0 0 0 0 0 6.5922 10.9015 -2.4908 C 0 0 0 0 0 0 6.8693 9.9568 -4.0058 S 0 0 0 0 0 0 8.1857 9.3127 -3.9037 O 0 0 0 0 0 0 5.6709 9.1620 -4.3104 O 0 0 0 0 0 0 7.0235 11.1696 -5.2299 N 0 0 1 0 0 0 5.9186 11.9101 -5.8664 C 0 0 0 0 0 0 4.9009 12.4108 -4.8244 C 0 0 0 0 0 0 6.5385 13.1221 -6.5832 C 0 0 0 0 0 0 5.2316 11.0051 -6.9050 C 0 0 0 0 0 0 3.8304 11.0796 0.1166 C 0 0 0 0 0 0 2.7540 11.9970 0.2226 C 0 0 0 0 0 0 2.7702 13.2747 -0.3905 C 0 0 0 0 0 0 1.6720 14.1447 -0.2438 C 0 0 0 0 0 0 0.5536 13.7488 0.5142 C 0 0 0 0 0 0 0.5235 12.4778 1.1219 C 0 0 0 0 0 0 1.6215 11.5915 0.9733 C 0 0 0 0 0 0 1.6500 10.2942 1.5477 C 0 0 0 0 0 0 2.7140 9.4725 1.3957 N 0 0 0 0 0 0 3.7845 9.8578 0.6956 N 0 0 0 0 0 0 0.5956 9.8322 2.2509 N 0 0 0 0 0 0 0.2818 8.6704 2.8548 C 0 0 0 0 0 0 1.2217 7.9607 3.6313 C 0 0 0 0 0 0 0.8588 6.7578 4.2653 C 0 0 0 0 0 0 -0.4532 6.2535 4.1488 C 0 0 0 0 0 0 -1.3949 6.9664 3.3692 C 0 0 0 0 0 0 -1.0290 8.1681 2.7335 C 0 0 0 0 0 0 -0.7395 5.0223 4.7990 N 0 0 0 0 0 0 -1.9294 4.5024 5.1458 C 0 0 0 0 0 0 -3.0145 5.0496 4.9697 O 0 0 0 0 0 0 -1.8848 3.1412 5.8263 C 0 0 0 0 0 0 8.6044 12.7555 -3.6737 H 0 0 0 0 0 0 9.4295 12.8628 -2.1254 H 0 0 0 0 0 0 9.3647 11.3222 -2.9553 H 0 0 0 0 0 0 7.8389 13.3787 -0.4810 H 0 0 0 0 0 0 5.7491 12.9031 0.7425 H 0 0 0 0 0 0 4.7315 9.8692 -2.1289 H 0 0 0 0 0 0 7.9288 11.6315 -5.2078 H 0 0 0 0 0 0 5.3736 13.0212 -4.0544 H 0 0 0 0 0 0 4.1300 13.0226 -5.2942 H 0 0 0 0 0 0 4.3853 11.5848 -4.3338 H 0 0 0 0 0 0 7.2688 12.8133 -7.3328 H 0 0 0 0 0 0 5.7770 13.7085 -7.0992 H 0 0 0 0 0 0 7.0430 13.7902 -5.8842 H 0 0 0 0 0 0 4.7390 10.1505 -6.4413 H 0 0 0 0 0 0 4.4675 11.5481 -7.4619 H 0 0 0 0 0 0 5.9473 10.6122 -7.6282 H 0 0 0 0 0 0 3.6197 13.5901 -0.9776 H 0 0 0 0 0 0 1.6858 15.1200 -0.7110 H 0 0 0 0 0 0 -0.2831 14.4245 0.6284 H 0 0 0 0 0 0 -0.3395 12.2033 1.7062 H 0 0 0 0 0 0 -0.2041 10.4212 2.1059 H 0 0 0 0 0 0 2.2303 8.3319 3.7419 H 0 0 0 0 0 0 1.6028 6.2334 4.8459 H 0 0 0 0 0 0 -2.4032 6.6050 3.2351 H 0 0 0 0 0 0 -1.7676 8.6888 2.1427 H 0 0 0 0 0 0 0.0644 4.4829 5.0759 H 0 0 0 0 0 0 -2.8955 2.7906 6.0382 H 0 0 0 0 0 0 -1.3992 2.4065 5.1842 H 0 0 0 0 0 0 -1.3424 3.2020 6.7696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 42 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 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 15 52 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 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 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 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC02344207 > 21.3743 > 5.09683e-05 > 1 > 11_R_8_12_43 $$$$ ZINC02348607 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -8.6578 2.6225 -3.5855 C 0 0 0 0 0 0 -8.3506 3.2140 -2.3317 O 0 0 0 0 0 0 -7.0949 3.0032 -1.8061 C 0 0 0 0 0 0 -6.8218 3.5889 -0.5543 C 0 0 0 0 0 0 -5.5724 3.4095 0.0694 C 0 0 0 0 0 0 -4.5719 2.6393 -0.5573 C 0 0 0 0 0 0 -4.8313 2.0591 -1.8153 C 0 0 0 0 0 0 -6.0829 2.2372 -2.4366 C 0 0 0 0 0 0 -3.2462 2.3971 0.1514 C 0 0 0 0 0 0 -3.3679 1.5298 1.3208 N 0 0 0 0 0 0 -3.9729 0.3292 1.3305 C 0 0 0 0 0 0 -4.2162 -0.2900 0.2957 O 0 0 0 0 0 0 -4.3055 -0.1328 2.6669 C 0 0 0 0 0 0 -5.5747 -0.4170 3.0544 C 0 0 0 0 0 0 -6.8596 -0.2731 2.3406 C 0 0 0 0 0 0 -7.2280 0.2196 1.0701 C 0 0 0 0 0 0 -8.5966 0.2270 0.7189 C 0 0 0 0 0 0 -9.5780 -0.2492 1.6206 C 0 0 0 0 0 0 -9.2034 -0.7319 2.8940 C 0 0 0 0 0 0 -7.8345 -0.7221 3.2199 C 0 0 0 0 0 0 -7.1323 -1.1142 4.4496 C 0 0 0 0 0 0 -5.8594 -0.9078 4.3343 N 0 0 0 0 0 0 -7.8412 -1.5774 5.5526 N 0 0 0 0 0 0 -7.3514 -2.1847 6.6457 C 0 0 0 0 0 0 -6.1764 -2.4932 6.8342 O 0 0 0 0 0 0 -8.4029 -2.5731 7.6460 C 0 0 0 0 0 0 -9.5031 -1.7276 7.9199 C 0 0 0 0 0 0 -10.4750 -2.1031 8.8692 C 0 0 0 0 0 0 -10.3592 -3.3295 9.5693 C 0 0 0 0 0 0 -9.2524 -4.1591 9.3044 C 0 0 0 0 0 0 -8.2790 -3.7843 8.3582 C 0 0 0 0 0 0 -11.2615 -3.7752 10.5099 O 0 0 0 0 0 0 -12.3666 -2.9425 10.8276 C 0 0 0 0 0 0 -3.1851 -0.3000 3.5375 C 0 0 0 0 0 0 -2.2424 -0.3558 4.2112 N 0 0 0 0 0 0 -8.0011 2.9940 -4.3732 H 0 0 0 0 0 0 -8.5898 1.5346 -3.5401 H 0 0 0 0 0 0 -9.6807 2.8771 -3.8625 H 0 0 0 0 0 0 -7.5867 4.1732 -0.0642 H 0 0 0 0 0 0 -5.3916 3.8534 1.0372 H 0 0 0 0 0 0 -4.0809 1.4473 -2.2951 H 0 0 0 0 0 0 -6.2440 1.7632 -3.3924 H 0 0 0 0 0 0 -2.5302 1.9540 -0.5430 H 0 0 0 0 0 0 -2.8273 3.3556 0.4592 H 0 0 0 0 0 0 -3.1371 1.9496 2.2084 H 0 0 0 0 0 0 -6.5067 0.5959 0.3620 H 0 0 0 0 0 0 -8.8915 0.6044 -0.2506 H 0 0 0 0 0 0 -10.6195 -0.2372 1.3322 H 0 0 0 0 0 0 -9.9478 -1.0899 3.5889 H 0 0 0 0 0 0 -8.8425 -1.5088 5.5250 H 0 0 0 0 0 0 -9.6043 -0.7752 7.4205 H 0 0 0 0 0 0 -11.2978 -1.4285 9.0492 H 0 0 0 0 0 0 -9.1468 -5.0920 9.8389 H 0 0 0 0 0 0 -7.4312 -4.4310 8.1773 H 0 0 0 0 0 0 -13.0033 -2.7760 9.9578 H 0 0 0 0 0 0 -12.9738 -3.4274 11.5920 H 0 0 0 0 0 0 -12.0398 -1.9816 11.2273 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 34 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 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 2 0 0 0 21 23 1 0 0 0 23 24 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 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 3 0 0 0 M END > ZINC02348607 > 42.858 > 8.21799e-05 > 1 $$$$ ZINC02353543 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -1.1657 5.6237 -5.4415 C 0 0 0 0 0 0 -2.6513 5.9406 -5.3959 C 0 0 0 0 0 0 -3.3796 5.9582 -6.6046 C 0 0 0 0 0 0 -4.7535 6.2661 -6.6062 C 0 0 0 0 0 0 -5.4309 6.5569 -5.4029 C 0 0 0 0 0 0 -4.7035 6.5329 -4.1953 C 0 0 0 0 0 0 -3.3284 6.2257 -4.1812 C 0 0 0 0 0 0 -2.4881 6.2566 -2.5844 S 0 0 0 0 0 0 -1.5187 5.1551 -2.5108 O 0 0 0 0 0 0 -3.4893 6.4388 -1.5237 O 0 0 0 0 0 0 -1.5872 7.7065 -2.6696 N 0 0 1 0 0 0 -2.3164 8.9696 -2.6419 C 0 0 0 0 0 0 -1.3086 10.1047 -2.4495 C 0 0 1 0 0 0 -0.6328 10.1649 -3.3055 H 0 0 0 0 0 0 -1.9311 11.4728 -2.1771 C 0 0 0 0 0 0 -0.9074 12.1684 -1.2877 C 0 0 0 0 0 0 0.1157 11.0783 -0.9590 C 0 0 0 0 0 0 -0.5441 9.8630 -1.2789 O 0 0 0 0 0 0 -6.8623 6.9059 -5.4013 C 0 0 0 0 0 0 -7.8986 6.0168 -5.7845 C 0 0 0 0 0 0 -7.6557 4.6788 -6.1830 C 0 0 0 0 0 0 -8.7286 3.8421 -6.5474 C 0 0 0 0 0 0 -10.0485 4.3306 -6.5130 C 0 0 0 0 0 0 -10.3025 5.6581 -6.1141 C 0 0 0 0 0 0 -9.2278 6.5093 -5.7481 C 0 0 0 0 0 0 -9.4148 7.8531 -5.3323 C 0 0 0 0 0 0 -8.3732 8.6383 -4.9722 N 0 0 0 0 0 0 -7.1214 8.1731 -5.0024 N 0 0 0 0 0 0 -10.6492 8.3959 -5.3015 N 0 0 0 0 0 0 -11.1593 9.6087 -5.0054 C 0 0 0 0 0 0 -10.7063 10.3499 -3.8919 C 0 0 0 0 0 0 -11.2726 11.6043 -3.5933 C 0 0 0 0 0 0 -12.3023 12.1263 -4.3994 C 0 0 0 0 0 0 -12.7665 11.3886 -5.5060 C 0 0 0 0 0 0 -12.1980 10.1340 -5.8044 C 0 0 0 0 0 0 -13.7676 11.8806 -6.2924 O 0 0 0 0 0 0 -0.9737 4.6379 -5.0170 H 0 0 0 0 0 0 -0.7881 5.6259 -6.4641 H 0 0 0 0 0 0 -0.5903 6.3591 -4.8789 H 0 0 0 0 0 0 -2.8851 5.7458 -7.5418 H 0 0 0 0 0 0 -5.2939 6.2922 -7.5422 H 0 0 0 0 0 0 -5.2084 6.7674 -3.2691 H 0 0 0 0 0 0 -0.8886 7.7122 -1.9253 H 0 0 0 0 0 0 -3.0281 8.9560 -1.8146 H 0 0 0 0 0 0 -2.8851 9.0947 -3.5640 H 0 0 0 0 0 0 -2.8706 11.3649 -1.6332 H 0 0 0 0 0 0 -2.1386 12.0214 -3.0962 H 0 0 0 0 0 0 -0.4333 13.0138 -1.7872 H 0 0 0 0 0 0 -1.3846 12.5404 -0.3802 H 0 0 0 0 0 0 1.0031 11.1810 -1.5859 H 0 0 0 0 0 0 0.4325 11.0979 0.0842 H 0 0 0 0 0 0 -6.6500 4.2850 -6.1997 H 0 0 0 0 0 0 -8.5416 2.8199 -6.8472 H 0 0 0 0 0 0 -10.8680 3.6798 -6.7862 H 0 0 0 0 0 0 -11.3236 6.0008 -6.0757 H 0 0 0 0 0 0 -11.2973 7.8142 -5.8011 H 0 0 0 0 0 0 -9.9195 9.9618 -3.2606 H 0 0 0 0 0 0 -10.9134 12.1641 -2.7428 H 0 0 0 0 0 0 -12.7266 13.0896 -4.1574 H 0 0 0 0 0 0 -12.5651 9.5857 -6.6591 H 0 0 0 0 0 0 -14.0677 12.7378 -6.0325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 42 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 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 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 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 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 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 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 30 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02353543 > 13_R_18_12_15_14 > 35.3548 > 9.95319e-05 > 1 > 11_R_8_12_43 > 13_R_18_12_15_14 $$$$ ZINC02354158 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 1.9944 -12.8240 0.4985 C 0 0 0 0 0 0 2.2546 -11.3312 0.3846 C 0 0 0 0 0 0 1.6493 -10.6189 -0.6726 C 0 0 0 0 0 0 1.8652 -9.2354 -0.8188 C 0 0 0 0 0 0 2.6941 -8.5305 0.0797 C 0 0 0 0 0 0 3.2939 -9.2432 1.1387 C 0 0 0 0 0 0 3.0843 -10.6278 1.2975 C 0 0 0 0 0 0 3.8933 -11.4254 2.6995 S 0 0 0 0 0 0 4.4265 -12.7184 2.2495 O 0 0 0 0 0 0 4.7831 -10.4622 3.3639 O 0 0 0 0 0 0 2.5935 -11.8043 3.7751 N 0 0 1 0 0 0 1.7040 -10.8442 4.4622 C 0 0 0 0 0 0 2.4476 -9.5585 4.8794 C 0 0 0 0 0 0 0.5176 -10.5030 3.5367 C 0 0 0 0 0 0 1.2050 -11.5739 5.7306 C 0 0 0 0 0 0 0.2648 -10.7955 6.4405 O 0 0 0 0 0 0 2.9042 -7.0779 -0.0726 C 0 0 0 0 0 0 4.1740 -6.4639 -0.2359 C 0 0 0 0 0 0 5.3843 -7.1981 -0.3117 C 0 0 0 0 0 0 6.6139 -6.5277 -0.4614 C 0 0 0 0 0 0 6.6476 -5.1228 -0.5401 C 0 0 0 0 0 0 5.4507 -4.3817 -0.4801 C 0 0 0 0 0 0 4.2069 -5.0493 -0.3347 C 0 0 0 0 0 0 2.9669 -4.3623 -0.2821 C 0 0 0 0 0 0 1.7935 -5.0190 -0.1384 N 0 0 0 0 0 0 1.7635 -6.3500 -0.0318 N 0 0 0 0 0 0 2.9203 -3.0210 -0.4032 N 0 0 0 0 0 0 1.9318 -2.1111 -0.5307 C 0 0 0 0 0 0 0.8722 -2.0948 0.4020 C 0 0 0 0 0 0 -0.1464 -1.1291 0.3150 C 0 0 0 0 0 0 -0.1124 -0.1605 -0.7036 C 0 0 0 0 0 0 0.9392 -0.1593 -1.6419 C 0 0 0 0 0 0 1.9681 -1.1365 -1.5645 C 0 0 0 0 0 0 3.0030 -1.1144 -2.5323 C 0 0 0 0 0 0 3.0185 -0.1364 -3.5458 C 0 0 0 0 0 0 1.9994 0.8312 -3.6079 C 0 0 0 0 0 0 0.9608 0.8182 -2.6588 C 0 0 0 0 0 0 1.6710 -13.0939 1.5025 H 0 0 0 0 0 0 1.2146 -13.1448 -0.1927 H 0 0 0 0 0 0 2.8977 -13.3867 0.2605 H 0 0 0 0 0 0 1.0100 -11.1274 -1.3803 H 0 0 0 0 0 0 1.3849 -8.7004 -1.6268 H 0 0 0 0 0 0 3.9179 -8.7166 1.8463 H 0 0 0 0 0 0 2.1182 -12.6481 3.4660 H 0 0 0 0 0 0 2.7760 -8.9749 4.0210 H 0 0 0 0 0 0 1.8039 -8.9031 5.4670 H 0 0 0 0 0 0 3.3226 -9.7815 5.4910 H 0 0 0 0 0 0 -0.0185 -11.3970 3.2182 H 0 0 0 0 0 0 -0.2035 -9.8607 4.0443 H 0 0 0 0 0 0 0.8301 -9.9631 2.6446 H 0 0 0 0 0 0 0.7374 -12.5262 5.4749 H 0 0 0 0 0 0 2.0438 -11.8023 6.3912 H 0 0 0 0 0 0 0.0717 -11.2258 7.2596 H 0 0 0 0 0 0 5.3813 -8.2765 -0.2587 H 0 0 0 0 0 0 7.5355 -7.0915 -0.5122 H 0 0 0 0 0 0 7.5966 -4.6150 -0.6460 H 0 0 0 0 0 0 5.5052 -3.3068 -0.5299 H 0 0 0 0 0 0 3.8054 -2.6606 -0.7068 H 0 0 0 0 0 0 0.8358 -2.8295 1.1937 H 0 0 0 0 0 0 -0.9527 -1.1335 1.0334 H 0 0 0 0 0 0 -0.8984 0.5784 -0.7615 H 0 0 0 0 0 0 3.7888 -1.8532 -2.5213 H 0 0 0 0 0 0 3.8108 -0.1323 -4.2803 H 0 0 0 0 0 0 2.0102 1.5801 -4.3865 H 0 0 0 0 0 0 0.1787 1.5612 -2.7167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 43 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 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 53 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 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 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 27 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 M END > ZINC02354158 > 29.371 > 7.89925e-05 > 1 > 11_R_8_12_44 $$$$ ZINC02356515 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 9.6206 4.8502 -0.5347 C 0 0 0 0 0 0 8.4809 5.6275 -1.2044 C 0 0 0 0 0 0 8.8832 7.0610 -1.5783 C 0 0 0 0 0 0 7.7364 7.8314 -2.2463 C 0 0 0 0 0 0 8.1625 9.1891 -2.5852 N 0 0 1 0 0 0 7.0876 10.2028 -3.4567 S 0 0 0 0 0 0 6.5351 9.3993 -4.5565 O 0 0 0 0 0 0 7.8142 11.4491 -3.7343 O 0 0 0 0 0 0 5.7865 10.5189 -2.2447 C 0 0 0 0 0 0 4.6181 9.7380 -2.3472 C 0 0 0 0 0 0 3.5565 9.8915 -1.4328 C 0 0 0 0 0 0 3.6831 10.8496 -0.4050 C 0 0 0 0 0 0 4.8453 11.6359 -0.2916 C 0 0 0 0 0 0 5.9114 11.4766 -1.2029 C 0 0 0 0 0 0 7.1505 12.3388 -1.0267 C 0 0 0 0 0 0 2.3555 9.0452 -1.5396 C 0 0 0 0 0 0 1.0603 9.5369 -1.8422 C 0 0 0 0 0 0 0.7991 10.9051 -2.1025 C 0 0 0 0 0 0 -0.5113 11.3332 -2.3921 C 0 0 0 0 0 0 -1.5679 10.4032 -2.4215 C 0 0 0 0 0 0 -1.3184 9.0390 -2.1712 C 0 0 0 0 0 0 -0.0003 8.5971 -1.8875 C 0 0 0 0 0 0 0.3218 7.2373 -1.6401 C 0 0 0 0 0 0 1.5868 6.8444 -1.3630 N 0 0 0 0 0 0 2.5846 7.7310 -1.3117 N 0 0 0 0 0 0 -0.6323 6.2855 -1.6958 N 0 0 0 0 0 0 -0.6572 4.9453 -1.5701 C 0 0 0 0 0 0 0.0629 4.2831 -0.5540 C 0 0 0 0 0 0 0.0015 2.8821 -0.4349 C 0 0 0 0 0 0 -0.7933 2.1216 -1.3177 C 0 0 0 0 0 0 -1.5140 2.7876 -2.3376 C 0 0 0 0 0 0 -1.4494 4.1890 -2.4564 C 0 0 0 0 0 0 -0.7894 0.7102 -1.1486 N 0 0 0 0 0 0 -1.6759 -0.1997 -1.5875 C 0 0 0 0 0 0 -2.6978 0.0601 -2.2169 O 0 0 0 0 0 0 -1.3660 -1.6489 -1.2386 C 0 0 0 0 0 0 9.3050 3.8370 -0.2840 H 0 0 0 0 0 0 10.4866 4.7732 -1.1930 H 0 0 0 0 0 0 9.9422 5.3345 0.3878 H 0 0 0 0 0 0 7.6193 5.6502 -0.5356 H 0 0 0 0 0 0 8.1596 5.0932 -2.0998 H 0 0 0 0 0 0 9.7409 7.0321 -2.2525 H 0 0 0 0 0 0 9.2100 7.5894 -0.6818 H 0 0 0 0 0 0 6.8690 7.8762 -1.5860 H 0 0 0 0 0 0 7.4180 7.3212 -3.1576 H 0 0 0 0 0 0 8.6043 9.6985 -1.8242 H 0 0 0 0 0 0 4.5390 8.9976 -3.1308 H 0 0 0 0 0 0 2.8822 10.9725 0.3109 H 0 0 0 0 0 0 4.9154 12.3587 0.5092 H 0 0 0 0 0 0 7.1990 13.0970 -1.8092 H 0 0 0 0 0 0 7.1447 12.8540 -0.0659 H 0 0 0 0 0 0 8.0591 11.7389 -1.0703 H 0 0 0 0 0 0 1.6005 11.6291 -2.0902 H 0 0 0 0 0 0 -0.7091 12.3776 -2.5917 H 0 0 0 0 0 0 -2.5725 10.7403 -2.6382 H 0 0 0 0 0 0 -2.1465 8.3494 -2.1892 H 0 0 0 0 0 0 -1.4606 6.6493 -2.1310 H 0 0 0 0 0 0 0.6710 4.8460 0.1393 H 0 0 0 0 0 0 0.5691 2.4032 0.3487 H 0 0 0 0 0 0 -2.1168 2.2432 -3.0485 H 0 0 0 0 0 0 -2.0080 4.6697 -3.2456 H 0 0 0 0 0 0 -0.0398 0.3445 -0.5847 H 0 0 0 0 0 0 -2.1217 -2.3105 -1.6636 H 0 0 0 0 0 0 -0.3958 -1.9416 -1.6396 H 0 0 0 0 0 0 -1.3610 -1.7903 -0.1580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 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 47 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 15 52 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 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 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 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC02356515 > 18.1485 > 8.58747e-05 > 1 > 5_S_6_4_46 $$$$ ZINC02368867 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -8.9448 -9.0355 -0.8575 C 0 0 0 0 0 0 -7.6603 -9.3692 -1.6211 C 0 0 0 0 0 0 -6.7035 -8.3495 -1.3917 O 0 0 0 0 0 0 -5.4893 -8.4401 -1.9690 C 0 0 0 0 0 0 -5.1545 -9.3718 -2.7024 O 0 0 0 0 0 0 -4.5952 -7.2947 -1.6287 C 0 0 0 0 0 0 -3.2844 -7.2601 -2.1539 C 0 0 0 0 0 0 -2.4129 -6.1955 -1.8519 C 0 0 0 0 0 0 -2.8375 -5.1413 -1.0088 C 0 0 0 0 0 0 -4.1493 -5.1687 -0.4912 C 0 0 0 0 0 0 -5.0195 -6.2344 -0.7933 C 0 0 0 0 0 0 -2.0303 -4.0217 -0.6697 N 0 0 0 0 0 0 -0.7030 -3.8381 -0.7848 C 0 0 0 0 0 0 0.0737 -4.6968 -1.1999 O 0 0 0 0 0 0 -0.2302 -2.5081 -0.3241 C 0 0 0 0 0 0 0.9603 -2.2639 0.4227 C 0 0 0 0 0 0 1.1079 -0.8834 0.7031 C 0 0 0 0 0 0 2.1374 -0.3254 1.4010 N 0 0 0 0 0 0 3.0503 -1.2259 1.8373 C 0 0 0 0 0 0 4.1632 -0.7693 2.5736 C 0 0 0 0 0 0 5.1395 -1.6627 3.0509 C 0 0 0 0 0 0 5.0107 -3.0378 2.7934 C 0 0 0 0 0 0 3.9065 -3.5101 2.0606 C 0 0 0 0 0 0 2.9182 -2.6291 1.5744 C 0 0 0 0 0 0 1.8723 -3.1374 0.8731 N 0 0 0 0 0 0 0.0016 -0.2639 0.1310 N 0 0 0 0 0 0 -0.7721 -1.2522 -0.4940 C 0 0 0 0 0 0 -1.9495 -0.9661 -1.1961 N 0 0 0 0 0 0 -0.2726 1.1636 0.1893 C 0 0 0 0 0 0 -0.9362 1.5468 1.5066 C 0 0 0 0 0 0 -2.2574 1.1194 1.7626 C 0 0 0 0 0 0 -2.8903 1.4436 2.9761 C 0 0 0 0 0 0 -2.2035 2.2005 3.9415 C 0 0 0 0 0 0 -0.8859 2.6299 3.6941 C 0 0 0 0 0 0 -0.2374 2.3050 2.4769 C 0 0 0 0 0 0 1.0456 2.7122 2.1855 O 0 0 0 0 0 0 1.9170 2.9689 3.2762 C 0 0 0 0 0 0 -9.3616 -8.0841 -1.1884 H 0 0 0 0 0 0 -9.7004 -9.8050 -1.0159 H 0 0 0 0 0 0 -8.7568 -8.9669 0.2142 H 0 0 0 0 0 0 -7.8670 -9.4496 -2.6894 H 0 0 0 0 0 0 -7.2640 -10.3303 -1.2899 H 0 0 0 0 0 0 -2.9367 -8.0566 -2.7973 H 0 0 0 0 0 0 -1.4243 -6.2112 -2.2860 H 0 0 0 0 0 0 -4.5010 -4.3742 0.1508 H 0 0 0 0 0 0 -6.0154 -6.2265 -0.3745 H 0 0 0 0 0 0 -2.5031 -3.2384 -0.2454 H 0 0 0 0 0 0 4.2650 0.2872 2.7724 H 0 0 0 0 0 0 5.9848 -1.2916 3.6123 H 0 0 0 0 0 0 5.7556 -3.7320 3.1548 H 0 0 0 0 0 0 3.8106 -4.5677 1.8628 H 0 0 0 0 0 0 -2.2701 -0.0208 -1.3576 H 0 0 0 0 0 0 -2.3722 -1.6279 -1.8357 H 0 0 0 0 0 0 0.6641 1.6996 0.0371 H 0 0 0 0 0 0 -0.9187 1.4463 -0.6403 H 0 0 0 0 0 0 -2.7864 0.5291 1.0291 H 0 0 0 0 0 0 -3.9003 1.1102 3.1670 H 0 0 0 0 0 0 -2.6869 2.4537 4.8737 H 0 0 0 0 0 0 -0.3908 3.2176 4.4514 H 0 0 0 0 0 0 2.9396 3.0443 2.9067 H 0 0 0 0 0 0 1.6731 3.9115 3.7669 H 0 0 0 0 0 0 1.8910 2.1610 4.0092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 2 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 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 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC02368867 > 81.311 > 7.84544e-05 > 1 $$$$ ZINC02385490 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.7829 -9.1664 5.3722 C 0 0 0 0 0 0 -3.1642 -8.8508 5.2936 O 0 0 0 0 0 0 -3.6055 -8.0796 4.2380 C 0 0 0 0 0 0 -2.7513 -7.5735 3.2265 C 0 0 0 0 0 0 -3.2675 -6.7917 2.1775 C 0 0 0 0 0 0 -4.6444 -6.5057 2.1222 C 0 0 0 0 0 0 -5.5001 -7.0045 3.1246 C 0 0 0 0 0 0 -4.9894 -7.7919 4.1873 C 0 0 0 0 0 0 -5.7730 -8.3079 5.1991 O 0 0 0 0 0 0 -7.1632 -8.0226 5.1942 C 0 0 0 0 0 0 -5.2030 -5.6576 0.9957 C 0 0 0 0 0 0 -5.3408 -4.1853 1.4048 C 0 0 0 0 0 0 -5.8573 -3.3864 0.2921 N 0 0 2 0 0 0 -5.9247 -1.6879 0.4953 S 0 0 0 0 0 0 -6.4488 -1.4434 1.8464 O 0 0 0 0 0 0 -6.6058 -1.1565 -0.6919 O 0 0 0 0 0 0 -4.1993 -1.2103 0.4422 C 0 0 0 0 0 0 -3.4323 -1.5323 -0.6932 C 0 0 0 0 0 0 -2.0683 -1.1802 -0.7373 C 0 0 0 0 0 0 -1.4743 -0.5127 0.3565 C 0 0 0 0 0 0 -2.2509 -0.1945 1.4926 C 0 0 0 0 0 0 -3.6152 -0.5458 1.5378 C 0 0 0 0 0 0 -0.0088 -0.1238 0.3046 C 0 0 0 0 0 0 0.1532 1.5293 -0.4246 S 0 0 0 0 0 0 1.9529 1.7432 -0.3800 C 0 0 0 0 0 0 2.2837 2.9904 -0.9133 N 0 0 0 0 0 0 1.5526 3.5981 -1.2421 H 0 0 0 0 0 0 3.5389 3.4478 -1.0213 C 0 0 0 0 0 0 3.7989 4.5515 -1.4963 O 0 0 0 0 0 0 4.6027 2.5162 -0.5210 C 0 0 0 0 0 0 5.9697 2.8610 -0.5693 C 0 0 0 0 0 0 6.9380 1.9579 -0.0890 C 0 0 0 0 0 0 6.5391 0.7139 0.4379 C 0 0 0 0 0 0 5.1736 0.3697 0.4861 C 0 0 0 0 0 0 4.1967 1.2667 0.0078 C 0 0 0 0 0 0 2.8404 0.9038 0.0650 N 0 0 0 0 0 0 -1.6054 -9.7805 6.2549 H 0 0 0 0 0 0 -1.4540 -9.7371 4.5027 H 0 0 0 0 0 0 -1.1733 -8.2671 5.4689 H 0 0 0 0 0 0 -1.6910 -7.7715 3.2333 H 0 0 0 0 0 0 -2.5992 -6.4136 1.4172 H 0 0 0 0 0 0 -6.5509 -6.7691 3.0616 H 0 0 0 0 0 0 -7.3507 -6.9502 5.2620 H 0 0 0 0 0 0 -7.6489 -8.4213 4.3026 H 0 0 0 0 0 0 -7.6285 -8.4931 6.0602 H 0 0 0 0 0 0 -6.1711 -6.0622 0.6970 H 0 0 0 0 0 0 -4.5525 -5.7456 0.1241 H 0 0 0 0 0 0 -4.3719 -3.7909 1.7144 H 0 0 0 0 0 0 -6.0113 -4.0847 2.2604 H 0 0 0 0 0 0 -6.7767 -3.6998 -0.0138 H 0 0 0 0 0 0 -3.9024 -2.0437 -1.5210 H 0 0 0 0 0 0 -1.4835 -1.4200 -1.6140 H 0 0 0 0 0 0 -1.8059 0.3228 2.3309 H 0 0 0 0 0 0 -4.2169 -0.3081 2.4034 H 0 0 0 0 0 0 0.5531 -0.8452 -0.2902 H 0 0 0 0 0 0 0.4202 -0.1274 1.3075 H 0 0 0 0 0 0 6.2726 3.8166 -0.9742 H 0 0 0 0 0 0 7.9856 2.2202 -0.1250 H 0 0 0 0 0 0 7.2819 0.0215 0.8064 H 0 0 0 0 0 0 4.8780 -0.5868 0.8923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 25 36 2 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 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 M END > ZINC02385490 > -14.3923 > 7.9576e-05 > 1 > 13_R_14_12_50 $$$$ ZINC02385490 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.6189 -9.0191 5.3548 C 0 0 0 0 0 0 -3.0130 -8.7754 5.2503 O 0 0 0 0 0 0 -3.4710 -8.0067 4.1999 C 0 0 0 0 0 0 -2.6229 -7.4392 3.2162 C 0 0 0 0 0 0 -3.1565 -6.6642 2.1708 C 0 0 0 0 0 0 -4.5445 -6.4464 2.0914 C 0 0 0 0 0 0 -5.3942 -7.0061 3.0664 C 0 0 0 0 0 0 -4.8663 -7.7873 4.1252 C 0 0 0 0 0 0 -5.6434 -8.3611 5.1105 O 0 0 0 0 0 0 -7.0449 -8.1388 5.0854 C 0 0 0 0 0 0 -5.1216 -5.6065 0.9682 C 0 0 0 0 0 0 -5.3120 -4.1435 1.3893 C 0 0 0 0 0 0 -5.8460 -3.3530 0.2792 N 0 0 2 0 0 0 -5.9411 -1.6556 0.4839 S 0 0 0 0 0 0 -6.4659 -1.4233 1.8370 O 0 0 0 0 0 0 -6.6373 -1.1368 -0.7001 O 0 0 0 0 0 0 -4.2240 -1.1485 0.4267 C 0 0 0 0 0 0 -3.4364 -1.5108 -0.6823 C 0 0 0 0 0 0 -2.0766 -1.1422 -0.7226 C 0 0 0 0 0 0 -1.5075 -0.4192 0.3485 C 0 0 0 0 0 0 -2.3052 -0.0582 1.4565 C 0 0 0 0 0 0 -3.6652 -0.4263 1.4987 C 0 0 0 0 0 0 -0.0453 -0.0157 0.3002 C 0 0 0 0 0 0 0.1204 1.5595 -0.5845 S 0 0 0 0 0 0 1.8791 1.8453 -0.5281 C 0 0 0 0 0 0 2.2877 2.9536 -1.1240 N 0 0 0 0 0 0 4.9560 4.4756 -1.6362 H 0 0 0 0 0 0 3.6001 3.2060 -1.1033 C 0 0 0 0 0 0 4.0279 4.3480 -1.7142 O 0 0 0 0 0 0 4.5092 2.3320 -0.4762 C 0 0 0 0 0 0 5.9043 2.5620 -0.4335 C 0 0 0 0 0 0 6.7456 1.6377 0.2148 C 0 0 0 0 0 0 6.1983 0.4902 0.8170 C 0 0 0 0 0 0 4.8088 0.2692 0.7687 C 0 0 0 0 0 0 3.9481 1.1796 0.1259 C 0 0 0 0 0 0 2.6283 0.9448 0.0939 N 0 0 0 0 0 0 -1.4284 -9.6393 6.2305 H 0 0 0 0 0 0 -1.2414 -9.5553 4.4832 H 0 0 0 0 0 0 -1.0603 -8.0908 5.4810 H 0 0 0 0 0 0 -1.5544 -7.5838 3.2419 H 0 0 0 0 0 0 -2.4931 -6.2380 1.4319 H 0 0 0 0 0 0 -6.4541 -6.8219 2.9853 H 0 0 0 0 0 0 -7.2821 -7.0774 5.1694 H 0 0 0 0 0 0 -7.4963 -8.5419 4.1780 H 0 0 0 0 0 0 -7.5033 -8.6462 5.9341 H 0 0 0 0 0 0 -6.0728 -6.0397 0.6560 H 0 0 0 0 0 0 -4.4604 -5.6641 0.1020 H 0 0 0 0 0 0 -4.3589 -3.7198 1.7095 H 0 0 0 0 0 0 -5.9917 -4.0719 2.2404 H 0 0 0 0 0 0 -6.7607 -3.6811 -0.0251 H 0 0 0 0 0 0 -3.8866 -2.0643 -1.4935 H 0 0 0 0 0 0 -1.4739 -1.4078 -1.5794 H 0 0 0 0 0 0 -1.8784 0.5064 2.2732 H 0 0 0 0 0 0 -4.2827 -0.1569 2.3435 H 0 0 0 0 0 0 0.5405 -0.7841 -0.2055 H 0 0 0 0 0 0 0.3532 0.0869 1.3101 H 0 0 0 0 0 0 6.3474 3.4339 -0.8890 H 0 0 0 0 0 0 7.8143 1.8069 0.2517 H 0 0 0 0 0 0 6.8431 -0.2200 1.3152 H 0 0 0 0 0 0 4.3838 -0.6095 1.2289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 25 36 2 0 0 0 25 26 1 0 0 0 26 28 2 0 0 0 27 29 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 M END > ZINC02385490 > -98.3933 > 0.000103535 > 1 > 13_R_14_12_50 $$$$ ZINC02385490 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.5748 -9.2007 5.1737 C 0 0 0 0 0 0 -2.9392 -8.8111 5.1899 O 0 0 0 0 0 0 -3.4219 -8.0554 4.1412 C 0 0 0 0 0 0 -2.6215 -7.6201 3.0556 C 0 0 0 0 0 0 -3.1779 -6.8498 2.0185 C 0 0 0 0 0 0 -4.5422 -6.5053 2.0493 C 0 0 0 0 0 0 -5.3445 -6.9343 3.1256 C 0 0 0 0 0 0 -4.7927 -7.7085 4.1773 C 0 0 0 0 0 0 -5.5231 -8.1565 5.2588 O 0 0 0 0 0 0 -6.8977 -7.8127 5.3394 C 0 0 0 0 0 0 -5.1451 -5.6709 0.9353 C 0 0 0 0 0 0 -5.2799 -4.1955 1.3349 C 0 0 0 0 0 0 -5.8351 -3.4106 0.2310 N 0 0 2 0 0 0 -5.9618 -1.7159 0.4422 S 0 0 0 0 0 0 -6.4835 -1.4968 1.7986 O 0 0 0 0 0 0 -6.6723 -1.2053 -0.7367 O 0 0 0 0 0 0 -4.2562 -1.1716 0.3796 C 0 0 0 0 0 0 -3.4486 -1.5562 -0.7073 C 0 0 0 0 0 0 -2.0985 -1.1536 -0.7508 C 0 0 0 0 0 0 -1.5583 -0.3730 0.2952 C 0 0 0 0 0 0 -2.3760 0.0088 1.3819 C 0 0 0 0 0 0 -3.7260 -0.3942 1.4270 C 0 0 0 0 0 0 -0.1077 0.0670 0.2422 C 0 0 0 0 0 0 0.0296 1.5828 -0.7474 S 0 0 0 0 0 0 1.8162 1.9730 -0.7837 C 0 0 0 0 0 0 2.3196 2.9546 -1.4722 N 0 0 0 0 0 0 2.1842 0.3838 0.5437 H 0 0 0 0 0 0 3.7011 3.1810 -1.4435 C 0 0 0 0 0 0 4.2438 4.0901 -2.0705 O 0 0 0 0 0 0 4.5582 2.2595 -0.6001 C 0 0 0 0 0 0 5.9591 2.4114 -0.5123 C 0 0 0 0 0 0 6.7139 1.5297 0.2874 C 0 0 0 0 0 0 6.0734 0.4962 1.0004 C 0 0 0 0 0 0 4.6758 0.3384 0.9176 C 0 0 0 0 0 0 3.9243 1.2220 0.1163 C 0 0 0 0 0 0 2.5913 1.1215 -0.0017 N 0 0 0 0 0 0 -1.3625 -9.7986 6.0599 H 0 0 0 0 0 0 -1.3450 -9.8130 4.3008 H 0 0 0 0 0 0 -0.9126 -8.3342 5.1950 H 0 0 0 0 0 0 -1.5728 -7.8648 2.9954 H 0 0 0 0 0 0 -2.5502 -6.5268 1.2005 H 0 0 0 0 0 0 -6.3867 -6.6557 3.1272 H 0 0 0 0 0 0 -7.0369 -6.7317 5.3818 H 0 0 0 0 0 0 -7.4604 -8.2193 4.4981 H 0 0 0 0 0 0 -7.3196 -8.2345 6.2515 H 0 0 0 0 0 0 -6.1203 -6.0856 0.6762 H 0 0 0 0 0 0 -4.5263 -5.7621 0.0413 H 0 0 0 0 0 0 -4.3054 -3.7908 1.6116 H 0 0 0 0 0 0 -5.9257 -4.0922 2.2090 H 0 0 0 0 0 0 -6.7460 -3.7544 -0.0681 H 0 0 0 0 0 0 -3.8771 -2.1521 -1.5003 H 0 0 0 0 0 0 -1.4842 -1.4382 -1.5934 H 0 0 0 0 0 0 -1.9765 0.6165 2.1815 H 0 0 0 0 0 0 -4.3594 -0.1087 2.2548 H 0 0 0 0 0 0 0.4971 -0.7230 -0.2047 H 0 0 0 0 0 0 0.2614 0.2477 1.2523 H 0 0 0 0 0 0 6.4569 3.2021 -1.0558 H 0 0 0 0 0 0 7.7861 1.6480 0.3533 H 0 0 0 0 0 0 6.6576 -0.1760 1.6120 H 0 0 0 0 0 0 4.2006 -0.4584 1.4703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 25 36 1 0 0 0 25 26 2 0 0 0 26 28 1 0 0 0 27 36 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 M END > ZINC02385490 > 3.32076 > 7.24105e-05 > 1 > 13_R_14_12_50 $$$$ ZINC02396881 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -0.1331 3.1371 0.0593 C 0 0 0 0 0 0 0.1391 1.6415 0.1169 C 0 0 0 0 0 0 1.3935 1.1460 0.1180 C 0 0 0 0 0 0 1.6386 -0.2737 0.1733 C 0 0 0 0 0 0 0.5917 -1.1107 0.2227 C 0 0 0 0 0 0 -0.7470 -0.6508 0.2231 N 0 0 0 0 0 0 -1.0230 0.7555 0.1727 C 0 0 0 0 0 0 -2.2514 1.1797 0.1781 N 0 0 0 0 0 0 -3.3138 0.2812 0.2269 C 0 0 0 0 0 0 -3.1208 -1.0476 0.2650 C 0 0 0 0 0 0 -1.7539 -1.5808 0.2693 C 0 0 0 0 0 0 -1.5473 -2.7961 0.3113 O 0 0 0 0 0 0 -4.2442 -1.9606 0.2845 C 0 0 0 0 0 0 -5.5100 -1.4890 0.2390 C 0 0 0 0 0 0 -5.6950 -0.0564 0.1838 C 0 0 0 0 0 0 -7.7113 -0.2235 0.1205 H 0 0 0 0 0 0 -4.6200 0.7996 0.2035 N 0 0 0 0 0 0 -4.8319 2.2736 0.2128 C 0 0 0 0 0 0 -5.0111 2.8292 -1.2082 C 0 0 0 0 0 0 -5.2065 4.3476 -1.2329 C 0 0 0 0 0 0 -5.4398 4.7080 -2.5819 O 0 0 0 0 0 0 -5.6239 6.0999 -2.8063 C 0 0 0 0 0 0 -4.2653 6.8123 -2.8768 C 0 0 0 0 0 0 -6.3948 6.2353 -4.1224 C 0 0 0 0 0 0 -6.6626 -2.4156 0.2383 C 0 0 0 0 0 0 -7.8320 -2.0335 0.2048 O 0 0 0 0 0 0 -6.3726 -3.7260 0.2754 N 0 0 0 0 0 0 -7.3846 -4.7785 0.2798 C 0 0 0 0 0 0 -6.7379 -6.1704 0.3239 C 0 0 0 0 0 0 -7.7780 -7.2724 0.3290 C 0 0 0 0 0 0 -8.2897 -7.7588 1.5509 C 0 0 0 0 0 0 -9.2607 -8.7790 1.5546 C 0 0 0 0 0 0 -9.7237 -9.3161 0.3382 C 0 0 0 0 0 0 -9.2155 -8.8329 -0.8828 C 0 0 0 0 0 0 -8.2445 -7.8127 -0.8883 C 0 0 0 0 0 0 0.7952 3.7072 0.0082 H 0 0 0 0 0 0 -0.7258 3.3877 -0.8214 H 0 0 0 0 0 0 -0.6762 3.4642 0.9467 H 0 0 0 0 0 0 2.2389 1.8190 0.0764 H 0 0 0 0 0 0 2.6509 -0.6570 0.1747 H 0 0 0 0 0 0 0.7336 -2.1834 0.2651 H 0 0 0 0 0 0 -4.0233 -3.0180 0.3277 H 0 0 0 0 0 0 -5.6939 2.5205 0.8315 H 0 0 0 0 0 0 -4.0027 2.7861 0.7012 H 0 0 0 0 0 0 -4.1369 2.5814 -1.8129 H 0 0 0 0 0 0 -5.8610 2.3539 -1.6986 H 0 0 0 0 0 0 -6.0597 4.6363 -0.6170 H 0 0 0 0 0 0 -4.3222 4.8483 -0.8372 H 0 0 0 0 0 0 -6.2304 6.5360 -2.0101 H 0 0 0 0 0 0 -3.6287 6.3701 -3.6437 H 0 0 0 0 0 0 -4.3921 7.8674 -3.1218 H 0 0 0 0 0 0 -3.7288 6.7659 -1.9301 H 0 0 0 0 0 0 -7.3576 5.7272 -4.0656 H 0 0 0 0 0 0 -6.5879 7.2816 -4.3614 H 0 0 0 0 0 0 -5.8390 5.8004 -4.9537 H 0 0 0 0 0 0 -5.4104 -4.0253 0.3000 H 0 0 0 0 0 0 -8.0436 -4.6478 1.1406 H 0 0 0 0 0 0 -8.0096 -4.6877 -0.6110 H 0 0 0 0 0 0 -6.0799 -6.3134 -0.5347 H 0 0 0 0 0 0 -6.1134 -6.2736 1.2126 H 0 0 0 0 0 0 -7.9424 -7.3555 2.4912 H 0 0 0 0 0 0 -9.6507 -9.1522 2.4908 H 0 0 0 0 0 0 -10.4676 -10.1001 0.3417 H 0 0 0 0 0 0 -9.5708 -9.2474 -1.8155 H 0 0 0 0 0 0 -7.8622 -7.4511 -1.8320 H 0 0 0 0 0 0 -6.9450 0.4626 0.1164 N 0 3 0 0 0 0 -7.1669 1.4414 0.0112 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 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 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 42 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 17 1 0 0 0 15 66 2 0 0 0 16 66 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 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 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC02396881 > 67.9271 > 0.000104016 > 1 $$$$ ZINC02407245 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 -1.3611 3.8852 -0.3049 C 0 0 0 0 0 0 -0.7554 2.4900 -0.3498 C 0 0 0 0 0 0 0.5777 2.2941 -0.4082 C 0 0 0 0 0 0 1.1391 0.9667 -0.4516 C 0 0 0 0 0 0 0.3109 -0.0884 -0.4368 C 0 0 0 0 0 0 -1.0961 0.0532 -0.3786 N 0 0 0 0 0 0 -1.6838 1.3603 -0.3282 C 0 0 0 0 0 0 -2.9752 1.4928 -0.2691 N 0 0 0 0 0 0 -3.8044 0.3743 -0.2537 C 0 0 0 0 0 0 -3.3162 -0.8753 -0.3138 C 0 0 0 0 0 0 -1.8650 -1.0827 -0.3792 C 0 0 0 0 0 0 -1.3883 -2.2189 -0.4330 O 0 0 0 0 0 0 -4.2054 -2.0178 -0.3313 C 0 0 0 0 0 0 -5.5460 -1.8429 -0.3058 C 0 0 0 0 0 0 -6.0498 -0.4889 -0.2546 C 0 0 0 0 0 0 -7.9775 -1.1027 -0.2928 H 0 0 0 0 0 0 -5.1930 0.5836 -0.2076 N 0 0 0 0 0 0 -5.7201 1.9698 -0.0984 C 0 0 0 0 0 0 -5.9392 2.6070 -1.4805 C 0 0 0 0 0 0 -6.3632 4.0553 -1.3582 C 0 0 0 0 0 0 -7.6972 4.4361 -1.5984 C 0 0 0 0 0 0 -8.0781 5.7840 -1.4667 C 0 0 0 0 0 0 -7.1309 6.7699 -1.0937 C 0 0 0 0 0 0 -5.7891 6.3913 -0.8582 C 0 0 0 0 0 0 -5.4142 5.0318 -0.9941 C 0 0 0 0 0 0 -4.9100 7.3911 -0.4979 O 0 0 0 0 0 0 -3.5346 7.0740 -0.3515 C 0 0 0 0 0 0 -7.4384 8.1056 -0.9422 O 0 0 0 0 0 0 -8.7610 8.5371 -1.2251 C 0 0 0 0 0 0 -6.4600 -3.0050 -0.3407 C 0 0 0 0 0 0 -7.6848 -2.8942 -0.3994 O 0 0 0 0 0 0 -5.8766 -4.2133 -0.2932 N 0 0 0 0 0 0 -6.5711 -5.4956 -0.2497 C 0 0 1 0 0 0 -7.4836 -5.3810 0.3400 H 0 0 0 0 0 0 -6.9654 -5.9527 -1.6630 C 0 0 0 0 0 0 -5.6950 -6.5303 0.4380 C 0 0 0 0 0 0 -4.3675 -6.7511 0.0048 C 0 0 0 0 0 0 -3.5585 -7.7045 0.6529 C 0 0 0 0 0 0 -4.0708 -8.4437 1.7358 C 0 0 0 0 0 0 -5.3938 -8.2325 2.1679 C 0 0 0 0 0 0 -6.2041 -7.2798 1.5203 C 0 0 0 0 0 0 -0.5864 4.6525 -0.2806 H 0 0 0 0 0 0 -1.9780 4.0629 -1.1863 H 0 0 0 0 0 0 -1.9802 4.0107 0.5843 H 0 0 0 0 0 0 1.2474 3.1430 -0.4239 H 0 0 0 0 0 0 2.2113 0.8247 -0.4953 H 0 0 0 0 0 0 0.6932 -1.1012 -0.4672 H 0 0 0 0 0 0 -3.7511 -2.9981 -0.3779 H 0 0 0 0 0 0 -6.6408 1.9921 0.4826 H 0 0 0 0 0 0 -5.0331 2.5854 0.4831 H 0 0 0 0 0 0 -5.0204 2.5687 -2.0686 H 0 0 0 0 0 0 -6.6871 2.0529 -2.0492 H 0 0 0 0 0 0 -8.4409 3.7089 -1.8901 H 0 0 0 0 0 0 -9.1083 6.0419 -1.6591 H 0 0 0 0 0 0 -4.3961 4.7220 -0.8188 H 0 0 0 0 0 0 -2.9809 7.9833 -0.1175 H 0 0 0 0 0 0 -3.3729 6.3712 0.4666 H 0 0 0 0 0 0 -3.1183 6.6633 -1.2723 H 0 0 0 0 0 0 -9.4844 8.0723 -0.5541 H 0 0 0 0 0 0 -8.8245 9.6156 -1.0803 H 0 0 0 0 0 0 -9.0370 8.3275 -2.2593 H 0 0 0 0 0 0 -4.8757 -4.2764 -0.1967 H 0 0 0 0 0 0 -7.4912 -6.9077 -1.6257 H 0 0 0 0 0 0 -7.6317 -5.2353 -2.1428 H 0 0 0 0 0 0 -6.0947 -6.0840 -2.3058 H 0 0 0 0 0 0 -3.9645 -6.2051 -0.8354 H 0 0 0 0 0 0 -2.5458 -7.8766 0.3164 H 0 0 0 0 0 0 -3.4516 -9.1786 2.2308 H 0 0 0 0 0 0 -5.7879 -8.8059 2.9952 H 0 0 0 0 0 0 -7.2187 -7.1317 1.8618 H 0 0 0 0 0 0 -7.3860 -0.2624 -0.2472 N 0 3 0 0 0 0 -7.8294 0.6429 -0.1997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 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 48 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 17 1 0 0 0 15 71 2 0 0 0 16 71 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 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 53 1 0 0 0 22 23 1 0 0 0 22 54 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 55 1 0 0 0 26 27 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 40 2 0 0 0 39 68 1 0 0 0 40 41 1 0 0 0 40 69 1 0 0 0 41 70 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC02407245 > 33_S_32_36_35_34 > 75.7651 > 5.83913e-05 > 1 > 33_S_32_36_35_34 $$$$ ZINC02420344 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -2.7883 8.8281 -0.0373 C 0 0 0 0 0 0 -1.2880 8.5819 0.0100 C 0 0 0 0 0 0 -0.4016 9.5972 0.0587 C 0 0 0 0 0 0 1.0183 9.3513 0.1035 C 0 0 0 0 0 0 1.4570 8.0838 0.0946 C 0 0 0 0 0 0 0.5760 6.9772 0.0433 N 0 0 0 0 0 0 -0.8415 7.1893 0.0012 C 0 0 0 0 0 0 -1.6519 6.1735 -0.0426 N 0 0 0 0 0 0 -1.1613 4.8708 -0.0521 C 0 0 0 0 0 0 0.1560 4.6082 -0.0232 C 0 0 0 0 0 0 1.1158 5.7168 0.0320 C 0 0 0 0 0 0 2.3299 5.5030 0.0639 O 0 0 0 0 0 0 0.6421 3.2453 -0.0626 C 0 0 0 0 0 0 -0.2229 2.2125 -0.1676 C 0 0 0 0 0 0 -1.6353 2.5176 -0.2261 C 0 0 0 0 0 0 -2.1391 0.5640 -0.4087 H 0 0 0 0 0 0 -2.0837 3.8133 -0.1223 N 0 0 0 0 0 0 -3.5453 4.0869 -0.0684 C 0 0 0 0 0 0 -4.2397 3.8052 -1.3853 C 0 0 0 0 0 0 -3.7820 4.3794 -2.5862 C 0 0 0 0 0 0 -4.4490 4.0603 -3.7837 C 0 0 0 0 0 0 -5.4930 3.2147 -3.8282 N 0 0 0 0 0 0 -5.9452 2.6774 -2.6825 C 0 0 0 0 0 0 -5.3395 2.9269 -1.4356 C 0 0 0 0 0 0 0.2699 0.8195 -0.2392 C 0 0 0 0 0 0 -0.4778 -0.1538 -0.3274 O 0 0 0 0 0 0 1.6023 0.6558 -0.2047 N 0 0 0 0 0 0 2.2572 -0.6481 -0.2649 C 0 0 0 0 0 0 3.7859 -0.5059 -0.2286 C 0 0 0 0 0 0 4.4760 -1.8543 -0.2900 C 0 0 0 0 0 0 4.8100 -2.5333 0.8968 C 0 0 0 0 0 0 5.4410 -3.7889 0.8373 C 0 0 0 0 0 0 5.7471 -4.3847 -0.4114 C 0 0 0 0 0 0 5.4144 -3.7050 -1.6061 C 0 0 0 0 0 0 4.7785 -2.4399 -1.5360 C 0 0 0 0 0 0 5.7346 -4.3332 -2.7919 O 0 0 0 0 0 0 5.4790 -3.6571 -4.0128 C 0 0 0 0 0 0 6.3620 -5.6127 -0.5409 O 0 0 0 0 0 0 6.7422 -6.3100 0.6354 C 0 0 0 0 0 0 -3.2794 8.3854 0.8300 H 0 0 0 0 0 0 -3.0146 9.8951 -0.0384 H 0 0 0 0 0 0 -3.2227 8.3963 -0.9398 H 0 0 0 0 0 0 -0.7531 10.6199 0.0646 H 0 0 0 0 0 0 1.7179 10.1763 0.1436 H 0 0 0 0 0 0 2.5155 7.8574 0.1275 H 0 0 0 0 0 0 1.7124 3.0991 -0.0154 H 0 0 0 0 0 0 -3.9781 3.4659 0.7162 H 0 0 0 0 0 0 -3.7832 5.1083 0.2263 H 0 0 0 0 0 0 -2.9542 5.0740 -2.6148 H 0 0 0 0 0 0 -4.1297 4.4853 -4.7239 H 0 0 0 0 0 0 -6.8000 2.0216 -2.7599 H 0 0 0 0 0 0 -5.7637 2.4749 -0.5490 H 0 0 0 0 0 0 2.2047 1.4609 -0.1348 H 0 0 0 0 0 0 1.9213 -1.2633 0.5724 H 0 0 0 0 0 0 1.9542 -1.1669 -1.1768 H 0 0 0 0 0 0 4.1328 0.1039 -1.0643 H 0 0 0 0 0 0 4.0997 0.0092 0.6806 H 0 0 0 0 0 0 4.5856 -2.0996 1.8606 H 0 0 0 0 0 0 5.6814 -4.2790 1.7679 H 0 0 0 0 0 0 4.5124 -1.9042 -2.4335 H 0 0 0 0 0 0 5.8197 -4.2762 -4.8427 H 0 0 0 0 0 0 4.4124 -3.4773 -4.1528 H 0 0 0 0 0 0 6.0182 -2.7104 -4.0655 H 0 0 0 0 0 0 7.4561 -5.7354 1.2270 H 0 0 0 0 0 0 5.8758 -6.5571 1.2502 H 0 0 0 0 0 0 7.2250 -7.2465 0.3565 H 0 0 0 0 0 0 -2.5344 1.5134 -0.3751 N 0 3 0 0 0 0 -3.5036 1.6403 -0.6413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 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 46 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 17 1 0 0 0 15 67 2 0 0 0 16 67 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 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 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC02420344 > 49.5936 > 6.18044e-05 > 1 $$$$ ZINC02420388 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 3.3614 -0.3140 0.3786 C 0 0 0 0 0 0 2.0583 0.4558 0.3199 C 0 0 0 0 0 0 0.8504 -0.2206 0.0442 C 0 0 0 0 0 0 -0.3616 0.4955 -0.0161 C 0 0 0 0 0 0 -0.3607 1.8878 0.1957 C 0 0 0 0 0 0 0.8405 2.5689 0.4740 C 0 0 0 0 0 0 2.0518 1.8513 0.5327 C 0 0 0 0 0 0 -1.9030 2.7939 0.1667 S 0 0 0 0 0 0 -1.5990 4.1855 -0.2138 O 0 0 0 0 0 0 -2.8853 2.0229 -0.6143 O 0 0 0 0 0 0 -2.3876 2.7787 1.8671 C 0 0 0 0 0 0 -2.8101 1.6186 2.5784 C 0 0 0 0 0 0 -3.0900 1.9323 3.9316 C 0 0 0 0 0 0 -3.5238 1.0507 4.8763 N 0 0 0 0 0 0 -3.6704 -0.2144 4.4103 C 0 0 0 0 0 0 -4.1157 -1.2218 5.2914 C 0 0 0 0 0 0 -4.2818 -2.5499 4.8584 C 0 0 0 0 0 0 -4.0010 -2.8883 3.5241 C 0 0 0 0 0 0 -3.5555 -1.8965 2.6316 C 0 0 0 0 0 0 -3.3831 -0.5601 3.0480 C 0 0 0 0 0 0 -2.9502 0.3572 2.1448 N 0 0 0 0 0 0 -2.8149 3.2873 4.0659 N 0 0 0 0 0 0 -2.3883 3.7689 2.8243 C 0 0 0 0 0 0 -2.0267 5.1044 2.6304 N 0 0 0 0 0 0 -2.9350 4.0703 5.2796 C 0 0 0 0 0 0 -4.2084 4.9374 5.2563 C 0 0 0 0 0 0 -4.1262 6.0561 6.1887 N 0 0 0 0 0 0 -3.3592 7.1345 5.9856 C 0 0 0 0 0 0 -2.6413 7.2612 4.9938 O 0 0 0 0 0 0 -3.4791 8.2203 7.0144 C 0 0 0 0 0 0 -3.6874 7.9143 8.3800 C 0 0 0 0 0 0 -3.7830 8.9474 9.3329 C 0 0 0 0 0 0 -3.6633 10.2913 8.9318 C 0 0 0 0 0 0 -3.4408 10.6061 7.5763 C 0 0 0 0 0 0 -3.3427 9.5703 6.6243 C 0 0 0 0 0 0 -3.2955 12.0502 7.1433 C 0 0 0 0 0 0 3.8192 -0.3537 -0.6101 H 0 0 0 0 0 0 4.0647 0.1601 1.0639 H 0 0 0 0 0 0 3.1958 -1.3357 0.7217 H 0 0 0 0 0 0 0.8463 -1.2882 -0.1227 H 0 0 0 0 0 0 -1.2938 -0.0123 -0.2209 H 0 0 0 0 0 0 0.8246 3.6374 0.6358 H 0 0 0 0 0 0 2.9730 2.3772 0.7394 H 0 0 0 0 0 0 -4.3331 -0.9679 6.3184 H 0 0 0 0 0 0 -4.6249 -3.3061 5.5499 H 0 0 0 0 0 0 -4.1274 -3.9057 3.1824 H 0 0 0 0 0 0 -3.3435 -2.1611 1.6059 H 0 0 0 0 0 0 -1.7883 5.4365 1.6979 H 0 0 0 0 0 0 -2.0875 5.8544 3.3161 H 0 0 0 0 0 0 -2.9370 3.4048 6.1434 H 0 0 0 0 0 0 -2.0330 4.6774 5.3631 H 0 0 0 0 0 0 -4.3816 5.3387 4.2553 H 0 0 0 0 0 0 -5.0803 4.3269 5.4925 H 0 0 0 0 0 0 -4.7320 6.0625 6.9939 H 0 0 0 0 0 0 -3.7615 6.8890 8.7113 H 0 0 0 0 0 0 -3.9411 8.7100 10.3751 H 0 0 0 0 0 0 -3.7339 11.0778 9.6695 H 0 0 0 0 0 0 -3.1620 9.8069 5.5844 H 0 0 0 0 0 0 -3.8610 12.7136 7.7982 H 0 0 0 0 0 0 -2.2471 12.3476 7.1738 H 0 0 0 0 0 0 -3.6624 12.1897 6.1259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 23 2 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 13 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 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 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02420388 > 80.8333 > 9.41943e-05 > 1 $$$$ ZINC02440343 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 2.2545 -0.0774 0.9820 C 0 0 0 0 0 0 1.6742 0.8041 -0.1045 C 0 0 0 0 0 0 1.2699 0.2389 -1.3285 C 0 0 0 0 0 0 0.7504 1.0584 -2.3503 C 0 0 0 0 0 0 0.6345 2.4515 -2.1475 C 0 0 0 0 0 0 1.0256 3.0309 -0.9118 C 0 0 0 0 0 0 1.5466 2.1924 0.0979 C 0 0 0 0 0 0 0.8946 4.4702 -0.6284 C 0 0 0 0 0 0 0.6576 5.1233 0.6164 C 0 0 0 0 0 0 0.6491 6.4145 0.3176 C 0 0 0 0 0 0 0.8592 6.6128 -1.0145 N 0 0 0 0 0 0 1.0028 5.3938 -1.6110 N 0 0 0 0 0 0 0.9122 7.5004 -1.4991 H 0 0 0 0 0 0 0.4492 7.2247 1.4999 C 0 0 0 0 0 0 0.4524 8.4542 1.5360 O 0 0 0 0 0 0 0.3314 6.3460 2.5268 N 0 0 0 0 0 0 0.3972 4.9225 2.0724 C 0 0 1 0 0 0 1.2233 4.4149 2.5725 H 0 0 0 0 0 0 -0.9086 4.1470 2.2351 C 0 0 0 0 0 0 -2.1579 4.7568 1.9925 C 0 0 0 0 0 0 -3.3488 4.0279 2.1599 C 0 0 0 0 0 0 -3.3117 2.6702 2.5619 C 0 0 0 0 0 0 -2.0628 2.0468 2.7809 C 0 0 0 0 0 0 -0.8696 2.7924 2.6205 C 0 0 0 0 0 0 -2.0767 0.7222 3.1611 O 0 0 0 0 0 0 -0.9071 -0.0436 2.9185 C 0 0 0 0 0 0 -4.4370 1.8959 2.7514 O 0 0 0 0 0 0 -5.7086 2.4466 2.4353 C 0 0 0 0 0 0 -6.8395 1.4540 2.6438 C 0 0 0 0 0 0 -6.5780 0.0714 2.7622 C 0 0 0 0 0 0 -7.6382 -0.8388 2.9415 C 0 0 0 0 0 0 -8.9657 -0.3724 2.9989 C 0 0 0 0 0 0 -9.2326 1.0048 2.8750 C 0 0 0 0 0 0 -8.1721 1.9149 2.6958 C 0 0 0 0 0 0 0.4601 6.7363 3.9355 C 0 0 0 0 0 0 -0.3094 5.8361 4.9148 C 0 0 0 0 0 0 0.4686 4.6940 5.2111 O 0 0 0 0 0 0 0.1465 3.2295 -3.1586 O 0 0 0 0 0 0 0.3233 0.4429 -3.6693 C 0 0 0 0 0 0 3.3079 -0.2746 0.7814 H 0 0 0 0 0 0 2.1748 0.3969 1.9605 H 0 0 0 0 0 0 1.7289 -1.0318 1.0255 H 0 0 0 0 0 0 1.3655 -0.8253 -1.4879 H 0 0 0 0 0 0 1.8638 2.6238 1.0345 H 0 0 0 0 0 0 -2.2144 5.7878 1.6767 H 0 0 0 0 0 0 -4.2817 4.5349 1.9699 H 0 0 0 0 0 0 0.0917 2.3387 2.8023 H 0 0 0 0 0 0 -0.1029 0.2274 3.6029 H 0 0 0 0 0 0 -1.1299 -1.0989 3.0745 H 0 0 0 0 0 0 -0.5632 0.0722 1.8897 H 0 0 0 0 0 0 -5.8985 3.3182 3.0636 H 0 0 0 0 0 0 -5.7297 2.7668 1.3924 H 0 0 0 0 0 0 -5.5620 -0.2953 2.7166 H 0 0 0 0 0 0 -7.4307 -1.8950 3.0338 H 0 0 0 0 0 0 -9.7783 -1.0711 3.1359 H 0 0 0 0 0 0 -10.2511 1.3629 2.9161 H 0 0 0 0 0 0 -8.3838 2.9697 2.5984 H 0 0 0 0 0 0 1.5160 6.7900 4.2044 H 0 0 0 0 0 0 0.0727 7.7512 4.0431 H 0 0 0 0 0 0 -0.4714 6.3746 5.8498 H 0 0 0 0 0 0 -1.2972 5.5638 4.5423 H 0 0 0 0 0 0 -0.0312 4.1253 5.7812 H 0 0 0 0 0 0 0.2932 4.1458 -2.9337 H 0 0 0 0 0 0 0.9088 0.8661 -4.4857 H 0 0 0 0 0 0 0.4577 -0.6384 -3.6743 H 0 0 0 0 0 0 -0.7285 0.6587 -3.8584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 39 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 44 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 17 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 35 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 27 1 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 48 1 0 0 0 26 49 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC02440343 > 17_S_16_9_19_18 > 47.316 > 8.75554e-05 > 1 > 17_S_16_9_19_18 $$$$ ZINC02440347 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -6.6954 2.9707 0.7250 C 0 0 0 0 0 0 -5.5853 1.9436 0.6451 C 0 0 0 0 0 0 -5.8287 0.6800 0.0736 C 0 0 0 0 0 0 -4.7963 -0.2766 0.0012 C 0 0 0 0 0 0 -3.5124 0.0306 0.5043 C 0 0 0 0 0 0 -3.2579 1.3042 1.0745 C 0 0 0 0 0 0 -4.3041 2.2476 1.1457 C 0 0 0 0 0 0 -1.9330 1.6885 1.5713 C 0 0 0 0 0 0 -0.6605 1.5639 0.9425 C 0 0 0 0 0 0 0.1945 2.0472 1.8342 C 0 0 0 0 0 0 -0.4524 2.4611 2.9610 N 0 0 0 0 0 0 -1.7886 2.2400 2.7935 N 0 0 0 0 0 0 -0.0397 2.8690 3.7901 H 0 0 0 0 0 0 1.5553 1.9763 1.3465 C 0 0 0 0 0 0 2.5658 2.3187 1.9596 O 0 0 0 0 0 0 1.4609 1.4250 0.1129 N 0 0 0 0 0 0 0.0575 1.1351 -0.2961 C 0 0 2 0 0 0 -0.0513 0.0662 -0.4874 H 0 0 0 0 0 0 -0.4396 1.9373 -1.4965 C 0 0 0 0 0 0 0.1817 3.1375 -1.9040 C 0 0 0 0 0 0 -0.3090 3.8503 -3.0127 C 0 0 0 0 0 0 -1.4391 3.3838 -3.7280 C 0 0 0 0 0 0 -2.0790 2.1944 -3.3130 C 0 0 0 0 0 0 -1.5686 1.4771 -2.2031 C 0 0 0 0 0 0 -3.1820 1.7891 -4.0346 O 0 0 0 0 0 0 -4.0425 0.8261 -3.4463 C 0 0 0 0 0 0 -1.9750 4.0315 -4.8215 O 0 0 0 0 0 0 -1.3937 5.2568 -5.2461 C 0 0 0 0 0 0 -2.1080 5.8595 -6.4442 C 0 0 0 0 0 0 -1.5512 6.9823 -7.0924 C 0 0 0 0 0 0 -2.2029 7.5601 -8.1999 C 0 0 0 0 0 0 -3.4172 7.0186 -8.6638 C 0 0 0 0 0 0 -3.9796 5.9002 -8.0189 C 0 0 0 0 0 0 -3.3280 5.3228 -6.9114 C 0 0 0 0 0 0 2.5858 1.0087 -0.7197 C 0 0 0 0 0 0 3.2594 -0.2511 -0.1561 C 0 0 0 0 0 0 2.3572 -1.3347 -0.2524 O 0 0 0 0 0 0 -2.5374 -0.9271 0.4415 O 0 0 0 0 0 0 -5.0706 -1.6366 -0.6126 C 0 0 0 0 0 0 -7.2385 2.8645 1.6643 H 0 0 0 0 0 0 -6.2928 3.9828 0.6730 H 0 0 0 0 0 0 -7.4007 2.8476 -0.0973 H 0 0 0 0 0 0 -6.8116 0.4438 -0.3075 H 0 0 0 0 0 0 -4.1080 3.2154 1.5848 H 0 0 0 0 0 0 1.0376 3.5278 -1.3743 H 0 0 0 0 0 0 0.1997 4.7592 -3.2927 H 0 0 0 0 0 0 -2.0348 0.5608 -1.8747 H 0 0 0 0 0 0 -3.5660 -0.1527 -3.3826 H 0 0 0 0 0 0 -4.3630 1.1395 -2.4524 H 0 0 0 0 0 0 -4.9358 0.7175 -4.0609 H 0 0 0 0 0 0 -1.4252 5.9855 -4.4346 H 0 0 0 0 0 0 -0.3497 5.0950 -5.5190 H 0 0 0 0 0 0 -0.6206 7.4030 -6.7404 H 0 0 0 0 0 0 -1.7714 8.4188 -8.6935 H 0 0 0 0 0 0 -3.9178 7.4606 -9.5132 H 0 0 0 0 0 0 -4.9115 5.4830 -8.3719 H 0 0 0 0 0 0 -3.7684 4.4649 -6.4226 H 0 0 0 0 0 0 2.2507 0.8360 -1.7434 H 0 0 0 0 0 0 3.3080 1.8252 -0.7641 H 0 0 0 0 0 0 4.1534 -0.4834 -0.7368 H 0 0 0 0 0 0 3.5784 -0.1125 0.8785 H 0 0 0 0 0 0 2.7989 -2.1290 0.0147 H 0 0 0 0 0 0 -1.8226 -0.7510 1.0347 H 0 0 0 0 0 0 -4.9414 -2.4171 0.1374 H 0 0 0 0 0 0 -6.0839 -1.7045 -1.0076 H 0 0 0 0 0 0 -4.3726 -1.8291 -1.4276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 39 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 44 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 17 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 35 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 27 1 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 48 1 0 0 0 26 49 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC02440347 > 17_R_16_9_19_18 > 46.4832 > 8.57176e-05 > 1 > 17_R_16_9_19_18 $$$$ ZINC02443648 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 5.3727 0.0732 2.9129 C 0 0 0 0 0 0 6.4354 -0.4470 1.9581 C 0 0 0 0 0 0 7.7476 -0.6363 2.4354 C 0 0 0 0 0 0 8.7638 -1.1204 1.5798 C 0 0 0 0 0 0 8.4665 -1.4205 0.2337 C 0 0 0 0 0 0 7.1479 -1.2224 -0.2440 C 0 0 0 0 0 0 6.1244 -0.7479 0.6114 C 0 0 0 0 0 0 4.7916 -0.5190 0.1675 N 0 0 0 0 0 0 4.1477 -1.0018 -0.9082 C 0 0 0 0 0 0 4.6010 -1.8400 -1.6858 O 0 0 0 0 0 0 2.7339 -0.5152 -1.0508 C 0 0 0 0 0 0 1.7418 -1.3835 -1.5571 C 0 0 0 0 0 0 0.4127 -0.9409 -1.7063 C 0 0 0 0 0 0 0.0673 0.3791 -1.3600 C 0 0 0 0 0 0 1.0525 1.2585 -0.8719 C 0 0 0 0 0 0 2.3819 0.8161 -0.7218 C 0 0 0 0 0 0 9.5062 -1.8913 -0.5461 O 0 0 0 0 0 0 9.2217 -2.2813 -1.8823 C 0 0 0 0 0 0 10.1073 -1.3448 1.9791 N 0 0 0 0 0 0 10.7392 -1.1016 3.1390 C 0 0 0 0 0 0 10.2117 -0.6033 4.1302 O 0 0 0 0 0 0 12.2204 -1.4776 3.2032 C 0 0 0 0 0 0 12.9075 -2.1779 1.6605 S 0 0 0 0 0 0 14.5685 -2.4523 2.1877 C 0 0 0 0 0 0 15.0330 -2.1667 3.4034 N 0 0 0 0 0 0 16.3590 -2.5280 3.3832 N 0 0 0 0 0 0 16.5985 -2.9945 2.1531 C 0 0 0 0 0 0 15.4965 -2.9843 1.3687 N 0 0 0 0 0 0 15.3345 -3.4370 -0.0044 C 0 0 0 0 0 0 17.9228 -3.4648 1.7510 C 0 0 0 0 0 0 18.6372 -4.3473 2.5874 C 0 0 0 0 0 0 19.9127 -4.8140 2.2125 C 0 0 0 0 0 0 20.4963 -4.3988 0.9897 C 0 0 0 0 0 0 19.7803 -3.5111 0.1626 C 0 0 0 0 0 0 18.5059 -3.0434 0.5374 C 0 0 0 0 0 0 21.7344 -4.8041 0.5430 O 0 0 0 0 0 0 22.4924 -5.6755 1.3694 C 0 0 0 0 0 0 4.5358 -0.6235 2.9714 H 0 0 0 0 0 0 5.7699 0.1965 3.9211 H 0 0 0 0 0 0 5.0017 1.0432 2.5815 H 0 0 0 0 0 0 7.9553 -0.4065 3.4686 H 0 0 0 0 0 0 6.9196 -1.4266 -1.2767 H 0 0 0 0 0 0 4.2189 0.0470 0.7706 H 0 0 0 0 0 0 2.0034 -2.3965 -1.8315 H 0 0 0 0 0 0 -0.3400 -1.6142 -2.0908 H 0 0 0 0 0 0 -0.9515 0.7193 -1.4781 H 0 0 0 0 0 0 0.7885 2.2758 -0.6206 H 0 0 0 0 0 0 3.1275 1.5132 -0.3676 H 0 0 0 0 0 0 10.1283 -2.6727 -2.3436 H 0 0 0 0 0 0 8.4680 -3.0694 -1.9176 H 0 0 0 0 0 0 8.8874 -1.4338 -2.4821 H 0 0 0 0 0 0 10.6914 -1.7396 1.2534 H 0 0 0 0 0 0 12.7850 -0.5848 3.4742 H 0 0 0 0 0 0 12.3520 -2.1961 4.0130 H 0 0 0 0 0 0 15.4563 -2.5942 -0.6847 H 0 0 0 0 0 0 16.0710 -4.2045 -0.2420 H 0 0 0 0 0 0 14.3432 -3.8682 -0.1454 H 0 0 0 0 0 0 18.2026 -4.6654 3.5247 H 0 0 0 0 0 0 20.4228 -5.4883 2.8831 H 0 0 0 0 0 0 20.2202 -3.1829 -0.7680 H 0 0 0 0 0 0 17.9819 -2.3529 -0.1066 H 0 0 0 0 0 0 21.9784 -6.6249 1.5250 H 0 0 0 0 0 0 23.4447 -5.8923 0.8855 H 0 0 0 0 0 0 22.7106 -5.2190 2.3359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 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 6 42 1 0 0 0 7 8 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 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 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 30 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC02443648 > -0.84333 > 0.0001007 > 1 $$$$ ZINC02444578 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.5454 -12.5324 0.1507 C 0 0 0 0 0 0 0.8776 -11.0469 0.1825 C 0 0 0 0 0 0 1.6579 -10.6262 1.0319 O 0 0 0 0 0 0 0.2821 -10.2952 -0.7594 N 0 0 0 0 0 0 0.3790 -8.8959 -0.9945 C 0 0 0 0 0 0 -0.0757 -8.4186 -2.2412 C 0 0 0 0 0 0 -0.0297 -7.0452 -2.5470 C 0 0 0 0 0 0 0.4632 -6.1177 -1.5992 C 0 0 0 0 0 0 0.9166 -6.5943 -0.3521 C 0 0 0 0 0 0 0.8704 -7.9676 -0.0464 C 0 0 0 0 0 0 0.5574 -4.7188 -1.8310 N 0 0 0 0 0 0 0.0023 -3.9570 -2.7903 C 0 0 0 0 0 0 -0.7326 -4.3804 -3.6786 O 0 0 0 0 0 0 0.3147 -2.4607 -2.7411 C 0 0 0 0 0 0 1.3479 -1.9382 -1.3268 S 0 0 0 0 0 0 1.4284 -0.2071 -1.6643 C 0 0 0 0 0 0 0.8681 0.4006 -2.7125 N 0 0 0 0 0 0 1.1527 1.7520 -2.5697 N 0 0 0 0 0 0 1.8777 1.8781 -1.4498 C 0 0 0 0 0 0 2.0588 0.6744 -0.8730 N 0 0 0 0 0 0 2.7288 0.3982 0.3390 C 0 0 0 0 0 0 2.2113 0.8832 1.5578 C 0 0 0 0 0 0 2.8854 0.6232 2.7665 C 0 0 0 0 0 0 4.0878 -0.1272 2.7701 C 0 0 0 0 0 0 4.5951 -0.6065 1.5461 C 0 0 0 0 0 0 3.9250 -0.3480 0.3356 C 0 0 0 0 0 0 4.8116 -0.4272 3.9023 O 0 0 0 0 0 0 4.3181 0.0263 5.1544 C 0 0 0 0 0 0 2.3656 3.1660 -0.9592 C 0 0 0 0 0 0 3.6928 3.3187 -0.5039 C 0 0 0 0 0 0 4.1352 4.5651 -0.0231 C 0 0 0 0 0 0 3.2572 5.6659 0.0028 C 0 0 0 0 0 0 1.9240 5.5293 -0.4576 C 0 0 0 0 0 0 1.4949 4.2756 -0.9362 C 0 0 0 0 0 0 0.9988 6.5496 -0.4687 O 0 0 0 0 0 0 1.4143 7.8369 -0.0366 C 0 0 0 0 0 0 0.8700 -12.9778 -0.7896 H 0 0 0 0 0 0 1.0529 -13.0515 0.9645 H 0 0 0 0 0 0 -0.5271 -12.6889 0.2661 H 0 0 0 0 0 0 -0.2841 -10.8043 -1.4182 H 0 0 0 0 0 0 -0.4593 -9.1012 -2.9850 H 0 0 0 0 0 0 -0.3738 -6.7308 -3.5204 H 0 0 0 0 0 0 1.2998 -5.9102 0.3908 H 0 0 0 0 0 0 1.2128 -8.2823 0.9277 H 0 0 0 0 0 0 1.0915 -4.1890 -1.1571 H 0 0 0 0 0 0 -0.6305 -1.9172 -2.7145 H 0 0 0 0 0 0 0.8134 -2.1869 -3.6715 H 0 0 0 0 0 0 1.2974 1.4600 1.5709 H 0 0 0 0 0 0 2.4591 1.0124 3.6783 H 0 0 0 0 0 0 5.5107 -1.1800 1.5396 H 0 0 0 0 0 0 4.3332 -0.7250 -0.5912 H 0 0 0 0 0 0 3.3342 -0.3922 5.3707 H 0 0 0 0 0 0 4.9943 -0.2970 5.9458 H 0 0 0 0 0 0 4.2648 1.1152 5.1914 H 0 0 0 0 0 0 4.3769 2.4830 -0.5257 H 0 0 0 0 0 0 5.1516 4.6785 0.3252 H 0 0 0 0 0 0 3.6320 6.6057 0.3784 H 0 0 0 0 0 0 0.4804 4.1641 -1.2922 H 0 0 0 0 0 0 0.5801 8.5326 -0.1260 H 0 0 0 0 0 0 1.7231 7.8256 1.0095 H 0 0 0 0 0 0 2.2300 8.2200 -0.6513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 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 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 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 29 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 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 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02444578 > 5.47091 > 5.08167e-05 > 1 $$$$ ZINC02444671 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -11.7839 15.9037 -0.6874 C 0 0 0 0 0 0 -11.3945 14.5139 -0.2282 C 0 0 0 0 0 0 -10.6921 13.6528 -1.0944 C 0 0 0 0 0 0 -10.3362 12.3596 -0.6674 C 0 0 0 0 0 0 -10.6690 11.9115 0.6258 C 0 0 0 0 0 0 -11.3829 12.7768 1.4903 C 0 0 0 0 0 0 -11.7419 14.0703 1.0635 C 0 0 0 0 0 0 -10.2785 10.6382 0.9667 O 0 0 0 0 0 0 -10.1687 10.3328 2.3514 C 0 0 0 0 0 0 -9.3873 9.0593 2.4723 C 0 0 0 0 0 0 -9.7626 8.0040 3.2036 N 0 0 0 0 0 0 -8.7602 7.0526 3.0445 N 0 0 0 0 0 0 -7.8490 7.5998 2.2313 C 0 0 0 0 0 0 -8.2067 8.8399 1.8687 N 0 0 0 0 0 0 -7.5019 9.7242 1.0250 C 0 0 0 0 0 0 -6.8498 10.8502 1.5669 C 0 0 0 0 0 0 -6.1802 11.7540 0.7193 C 0 0 0 0 0 0 -6.1550 11.5397 -0.6818 C 0 0 0 0 0 0 -6.8048 10.4063 -1.2095 C 0 0 0 0 0 0 -7.4767 9.5017 -0.3662 C 0 0 0 0 0 0 -5.5312 12.3732 -1.5829 O 0 0 0 0 0 0 -4.8978 13.5434 -1.0870 C 0 0 0 0 0 0 -6.3553 6.8268 1.6981 S 0 0 0 0 0 0 -6.5301 5.2317 2.5721 C 0 0 0 0 0 0 -5.3804 4.2487 2.3476 C 0 0 0 0 0 0 -5.3520 3.2091 3.0013 O 0 0 0 0 0 0 -4.4572 4.6024 1.4360 N 0 0 0 0 0 0 -3.2861 3.9227 1.0052 C 0 0 0 0 0 0 -2.3439 4.6684 0.2677 C 0 0 0 0 0 0 -1.1632 4.0671 -0.2078 C 0 0 0 0 0 0 -0.9095 2.6966 0.0364 C 0 0 0 0 0 0 -1.8524 1.9511 0.7741 C 0 0 0 0 0 0 -3.0329 2.5526 1.2498 C 0 0 0 0 0 0 0.2636 2.0166 -0.3930 N 0 0 0 0 0 0 1.1734 2.3779 -1.3143 C 0 0 0 0 0 0 1.1291 3.4052 -1.9852 O 0 0 0 0 0 0 2.3238 1.4031 -1.5251 C 0 0 0 0 0 0 -12.7648 15.8814 -1.1627 H 0 0 0 0 0 0 -11.8253 16.5957 0.1543 H 0 0 0 0 0 0 -11.0625 16.2928 -1.4066 H 0 0 0 0 0 0 -10.4234 13.9773 -2.0894 H 0 0 0 0 0 0 -9.7935 11.7060 -1.3350 H 0 0 0 0 0 0 -11.6759 12.4671 2.4817 H 0 0 0 0 0 0 -12.2896 14.7189 1.7319 H 0 0 0 0 0 0 -11.1564 10.1974 2.7942 H 0 0 0 0 0 0 -9.6441 11.1184 2.8973 H 0 0 0 0 0 0 -6.8646 11.0288 2.6321 H 0 0 0 0 0 0 -5.6956 12.6068 1.1688 H 0 0 0 0 0 0 -6.7915 10.2347 -2.2759 H 0 0 0 0 0 0 -7.9806 8.6459 -0.7915 H 0 0 0 0 0 0 -5.6097 14.1994 -0.5841 H 0 0 0 0 0 0 -4.0852 13.2971 -0.4023 H 0 0 0 0 0 0 -4.4687 14.1004 -1.9199 H 0 0 0 0 0 0 -7.4561 4.7487 2.2582 H 0 0 0 0 0 0 -6.6152 5.4181 3.6434 H 0 0 0 0 0 0 -4.6153 5.5178 1.0393 H 0 0 0 0 0 0 -2.5115 5.7157 0.0631 H 0 0 0 0 0 0 -0.4645 4.6834 -0.7527 H 0 0 0 0 0 0 -1.6870 0.9038 0.9790 H 0 0 0 0 0 0 -3.7322 1.9371 1.7950 H 0 0 0 0 0 0 0.4161 1.1144 0.0271 H 0 0 0 0 0 0 1.9519 0.4425 -1.8809 H 0 0 0 0 0 0 3.0196 1.7936 -2.2686 H 0 0 0 0 0 0 2.8725 1.2495 -0.5959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 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 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC02444671 > 2.35052 > 6.85014e-05 > 1 $$$$ ZINC02445567 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -0.2904 -0.4917 -2.2774 C 0 0 0 0 0 0 0.4363 0.1714 -1.1260 C 0 0 0 0 0 0 1.0272 -0.6119 -0.1160 C 0 0 0 0 0 0 1.7007 0.0047 0.9578 C 0 0 0 0 0 0 1.7830 1.4133 1.0229 C 0 0 0 0 0 0 1.1773 2.2086 0.0171 C 0 0 0 0 0 0 0.5141 1.5763 -1.0548 C 0 0 0 0 0 0 1.1854 3.6732 0.0724 C 0 0 0 0 0 0 0.8393 4.5341 1.1530 C 0 0 0 0 0 0 1.0347 5.7557 0.6756 C 0 0 0 0 0 0 1.4733 5.7134 -0.6150 N 0 0 0 0 0 0 1.5654 4.4051 -0.9941 N 0 0 0 0 0 0 1.6942 6.4996 -1.2133 H 0 0 0 0 0 0 0.7271 6.7613 1.6705 C 0 0 0 0 0 0 0.8224 7.9784 1.5226 O 0 0 0 0 0 0 0.3468 6.0660 2.7723 N 0 0 0 0 0 0 0.3347 4.5898 2.5566 C 0 0 1 0 0 0 1.0216 4.1141 3.2583 H 0 0 0 0 0 0 -1.0420 3.9364 2.6450 C 0 0 0 0 0 0 -2.2319 4.6722 2.4585 C 0 0 0 0 0 0 -3.4823 4.0340 2.5446 C 0 0 0 0 0 0 -3.5665 2.6443 2.8053 C 0 0 0 0 0 0 -2.3786 1.8969 2.9691 C 0 0 0 0 0 0 -1.1247 2.5515 2.8924 C 0 0 0 0 0 0 -2.5141 0.5457 3.2084 O 0 0 0 0 0 0 -1.3773 -0.2805 3.0105 C 0 0 0 0 0 0 -4.7563 1.9536 2.9028 O 0 0 0 0 0 0 -5.9750 2.6518 2.6859 C 0 0 0 0 0 0 -7.1934 1.7510 2.7982 C 0 0 0 0 0 0 -7.0566 0.3485 2.8928 C 0 0 0 0 0 0 -8.1983 -0.4713 2.9878 C 0 0 0 0 0 0 -9.4829 0.1056 2.9858 C 0 0 0 0 0 0 -9.6253 1.5032 2.8879 C 0 0 0 0 0 0 -8.4833 2.3229 2.7931 C 0 0 0 0 0 0 0.0275 6.6456 4.0760 C 0 0 0 0 0 0 1.2839 6.7941 4.9498 C 0 0 0 0 0 0 0.9765 7.3980 6.3250 C 0 0 0 0 0 0 2.1755 7.4721 7.0646 O 0 0 0 0 0 0 2.4690 1.9854 2.0591 O 0 0 0 0 0 0 2.3411 -0.8489 2.0361 C 0 0 0 0 0 0 -1.3414 -0.6345 -2.0255 H 0 0 0 0 0 0 -0.2328 0.1206 -3.1779 H 0 0 0 0 0 0 0.1451 -1.4650 -2.5048 H 0 0 0 0 0 0 0.9651 -1.6893 -0.1674 H 0 0 0 0 0 0 0.0547 2.1859 -1.8198 H 0 0 0 0 0 0 -2.2029 5.7305 2.2459 H 0 0 0 0 0 0 -4.3661 4.6354 2.4018 H 0 0 0 0 0 0 -0.2049 2.0014 3.0212 H 0 0 0 0 0 0 -0.9514 -0.1326 2.0180 H 0 0 0 0 0 0 -0.6118 -0.0983 3.7654 H 0 0 0 0 0 0 -1.6738 -1.3262 3.0887 H 0 0 0 0 0 0 -6.0764 3.4535 3.4191 H 0 0 0 0 0 0 -5.9773 3.0979 1.6902 H 0 0 0 0 0 0 -6.0748 -0.1043 2.8940 H 0 0 0 0 0 0 -8.0860 -1.5433 3.0619 H 0 0 0 0 0 0 -10.3579 -0.5240 3.0587 H 0 0 0 0 0 0 -10.6106 1.9463 2.8850 H 0 0 0 0 0 0 -8.5991 3.3941 2.7166 H 0 0 0 0 0 0 -0.4486 7.6175 3.9338 H 0 0 0 0 0 0 -0.7042 6.0148 4.5820 H 0 0 0 0 0 0 1.7554 5.8193 5.0836 H 0 0 0 0 0 0 2.0152 7.4227 4.4384 H 0 0 0 0 0 0 0.5493 8.3967 6.2216 H 0 0 0 0 0 0 0.2546 6.7836 6.8655 H 0 0 0 0 0 0 1.9968 7.8580 7.9102 H 0 0 0 0 0 0 2.8075 2.8369 1.8257 H 0 0 0 0 0 0 1.9593 -0.5651 3.0170 H 0 0 0 0 0 0 2.1388 -1.9090 1.8849 H 0 0 0 0 0 0 3.4213 -0.7022 2.0357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 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 40 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 17 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 35 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 27 1 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 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC02445567 > 17_S_16_9_19_18 > 56.0835 > 7.01433e-05 > 1 > 17_S_16_9_19_18 $$$$ ZINC02445570 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 6.0882 2.6185 2.1186 C 0 0 0 0 0 0 5.4642 1.7437 1.0514 C 0 0 0 0 0 0 6.2804 1.0511 0.1365 C 0 0 0 0 0 0 5.7004 0.2388 -0.8586 C 0 0 0 0 0 0 4.2953 0.1194 -0.9409 C 0 0 0 0 0 0 3.4676 0.8056 -0.0162 C 0 0 0 0 0 0 4.0632 1.6207 0.9685 C 0 0 0 0 0 0 2.0083 0.6685 -0.0263 C 0 0 0 0 0 0 1.2166 -0.5149 -0.0656 C 0 0 0 0 0 0 -0.0339 -0.0737 -0.0698 C 0 0 0 0 0 0 -0.0732 1.2891 -0.0354 N 0 0 0 0 0 0 1.2099 1.7546 -0.0056 N 0 0 0 0 0 0 -0.8962 1.8785 -0.0267 H 0 0 0 0 0 0 -0.9758 -1.1720 -0.1137 C 0 0 0 0 0 0 -2.2014 -1.0737 -0.1381 O 0 0 0 0 0 0 -0.2122 -2.2936 -0.1460 N 0 0 0 0 0 0 1.2503 -2.0071 -0.0770 C 0 0 2 0 0 0 1.7401 -2.3991 -0.9697 H 0 0 0 0 0 0 1.9507 -2.5252 1.1765 C 0 0 0 0 0 0 1.2440 -2.8053 2.3657 C 0 0 0 0 0 0 1.9251 -3.2789 3.5015 C 0 0 0 0 0 0 3.3286 -3.4683 3.4743 C 0 0 0 0 0 0 4.0456 -3.1669 2.2947 C 0 0 0 0 0 0 3.3485 -2.7021 1.1524 C 0 0 0 0 0 0 5.4111 -3.3562 2.3233 O 0 0 0 0 0 0 6.1893 -2.7270 1.3171 C 0 0 0 0 0 0 4.0607 -3.9285 4.5487 O 0 0 0 0 0 0 3.3910 -4.1870 5.7753 C 0 0 0 0 0 0 4.3349 -4.6576 6.8691 C 0 0 0 0 0 0 3.8048 -5.1402 8.0844 C 0 0 0 0 0 0 4.6644 -5.5726 9.1135 C 0 0 0 0 0 0 6.0601 -5.5220 8.9332 C 0 0 0 0 0 0 6.5952 -5.0378 7.7240 C 0 0 0 0 0 0 5.7355 -4.6052 6.6952 C 0 0 0 0 0 0 -0.7124 -3.6597 -0.2907 C 0 0 0 0 0 0 -0.8546 -4.0540 -1.7701 C 0 0 0 0 0 0 -1.3756 -5.4846 -1.9506 C 0 0 0 0 0 0 -1.4488 -5.7686 -3.3304 O 0 0 0 0 0 0 3.7572 -0.6507 -1.9354 O 0 0 0 0 0 0 6.5888 -0.4978 -1.8432 C 0 0 0 0 0 0 6.2142 3.6348 1.7448 H 0 0 0 0 0 0 5.4591 2.6550 3.0085 H 0 0 0 0 0 0 7.0654 2.2359 2.4142 H 0 0 0 0 0 0 7.3548 1.1468 0.1971 H 0 0 0 0 0 0 3.4288 2.1454 1.6686 H 0 0 0 0 0 0 0.1756 -2.6599 2.4243 H 0 0 0 0 0 0 1.3452 -3.4862 4.3870 H 0 0 0 0 0 0 3.8753 -2.4724 0.2387 H 0 0 0 0 0 0 7.2465 -2.8387 1.5566 H 0 0 0 0 0 0 6.0239 -3.1800 0.3391 H 0 0 0 0 0 0 5.9751 -1.6593 1.2639 H 0 0 0 0 0 0 2.8938 -3.2817 6.1270 H 0 0 0 0 0 0 2.6325 -4.9569 5.6263 H 0 0 0 0 0 0 2.7351 -5.1800 8.2294 H 0 0 0 0 0 0 4.2533 -5.9427 10.0416 H 0 0 0 0 0 0 6.7203 -5.8535 9.7216 H 0 0 0 0 0 0 7.6655 -4.9968 7.5831 H 0 0 0 0 0 0 6.1562 -4.2339 5.7710 H 0 0 0 0 0 0 -0.0332 -4.3481 0.2133 H 0 0 0 0 0 0 -1.6749 -3.7490 0.2163 H 0 0 0 0 0 0 -1.5319 -3.3607 -2.2720 H 0 0 0 0 0 0 0.1105 -3.9583 -2.2700 H 0 0 0 0 0 0 -0.7113 -6.2029 -1.4674 H 0 0 0 0 0 0 -2.3644 -5.5950 -1.5024 H 0 0 0 0 0 0 -1.7840 -6.6455 -3.4508 H 0 0 0 0 0 0 2.8841 -0.3676 -2.1624 H 0 0 0 0 0 0 6.4067 -0.1342 -2.8547 H 0 0 0 0 0 0 7.6454 -0.3604 -1.6144 H 0 0 0 0 0 0 6.3708 -1.5657 -1.8209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 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 40 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 17 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 35 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 27 1 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 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC02445570 > 17_R_16_9_19_18 > 56.0996 > 5.76163e-05 > 1 > 17_R_16_9_19_18 $$$$ ZINC02454159 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.6785 6.7498 -0.7341 C 0 0 0 0 0 0 -6.3602 6.4216 -0.0470 C 0 0 0 0 0 0 -6.3702 6.0064 1.1091 O 0 0 0 0 0 0 -5.2519 6.5963 -0.7864 N 0 0 0 0 0 0 -3.8993 6.3785 -0.4127 C 0 0 0 0 0 0 -2.9744 6.0900 -1.4375 C 0 0 0 0 0 0 -1.6179 5.8681 -1.1346 C 0 0 0 0 0 0 -1.1632 5.9524 0.2011 C 0 0 0 0 0 0 -2.0831 6.2582 1.2240 C 0 0 0 0 0 0 -3.4401 6.4760 0.9217 C 0 0 0 0 0 0 0.1766 5.6820 0.5752 N 0 0 0 0 0 0 1.2975 5.8659 -0.1433 C 0 0 0 0 0 0 1.3257 6.3865 -1.2556 O 0 0 0 0 0 0 2.6086 5.4511 0.5272 C 0 0 0 0 0 0 2.4470 4.0335 1.6658 S 0 0 0 0 0 0 2.1099 2.7615 0.4857 C 0 0 0 0 0 0 2.5519 2.7680 -0.7710 N 0 0 0 0 0 0 2.1011 1.5928 -1.3240 N 0 0 0 0 0 0 1.4185 0.9681 -0.3593 C 0 0 0 0 0 0 1.4067 1.6586 0.8020 N 0 0 0 0 0 0 0.8052 1.3077 2.0784 C 0 0 0 0 0 0 -0.4687 2.0448 2.3468 C 0 0 0 0 0 0 -1.0862 2.4619 3.4931 C 0 0 0 0 0 0 -2.2956 3.0944 3.0916 C 0 0 0 0 0 0 -2.3270 3.0179 1.7288 C 0 0 0 0 0 0 -1.2138 2.3940 1.2596 O 0 0 0 0 0 0 0.8018 -0.3367 -0.5728 C 0 0 0 0 0 0 -0.5771 -0.5332 -0.3521 C 0 0 0 0 0 0 -1.1485 -1.8034 -0.5533 C 0 0 0 0 0 0 -0.3472 -2.8807 -0.9786 C 0 0 0 0 0 0 1.0382 -2.6944 -1.2124 C 0 0 0 0 0 0 1.5966 -1.4173 -1.0074 C 0 0 0 0 0 0 1.8952 -3.6888 -1.6299 O 0 0 0 0 0 0 1.3527 -4.9739 -1.8956 C 0 0 0 0 0 0 -7.8378 6.0949 -1.5905 H 0 0 0 0 0 0 -8.5104 6.6124 -0.0425 H 0 0 0 0 0 0 -7.6877 7.7856 -1.0731 H 0 0 0 0 0 0 -5.4035 6.8573 -1.7473 H 0 0 0 0 0 0 -3.2953 6.0175 -2.4662 H 0 0 0 0 0 0 -0.9382 5.6205 -1.9376 H 0 0 0 0 0 0 -1.7589 6.3224 2.2523 H 0 0 0 0 0 0 -4.1155 6.7179 1.7292 H 0 0 0 0 0 0 0.3184 5.3274 1.5092 H 0 0 0 0 0 0 2.9833 6.3058 1.0893 H 0 0 0 0 0 0 3.3570 5.2349 -0.2361 H 0 0 0 0 0 0 0.6256 0.2334 2.1097 H 0 0 0 0 0 0 1.5283 1.5147 2.8676 H 0 0 0 0 0 0 -0.7180 2.3221 4.4994 H 0 0 0 0 0 0 -3.0521 3.5471 3.7171 H 0 0 0 0 0 0 -3.0251 3.3550 0.9740 H 0 0 0 0 0 0 -1.2017 0.2896 -0.0384 H 0 0 0 0 0 0 -2.2056 -1.9509 -0.3854 H 0 0 0 0 0 0 -0.8207 -3.8398 -1.1226 H 0 0 0 0 0 0 2.6509 -1.2634 -1.1886 H 0 0 0 0 0 0 0.9186 -5.4164 -0.9981 H 0 0 0 0 0 0 0.5973 -4.9333 -2.6816 H 0 0 0 0 0 0 2.1481 -5.6361 -2.2374 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 2 0 0 0 2 4 1 0 0 0 4 5 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 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 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 26 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 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 33 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC02454159 > -24.3247 > 6.37126e-05 > 1 $$$$ ZINC02480423 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -3.1967 1.3211 -1.0427 C 0 0 0 0 0 0 -1.8097 0.9259 -0.8047 N 0 0 0 0 0 0 -1.2908 1.3514 0.4954 C 0 0 0 0 0 0 -0.6363 2.7373 0.4149 C 0 0 0 0 0 0 -0.0754 3.2251 1.7598 C 0 0 0 0 0 0 0.5937 4.5025 1.5575 N 0 0 0 0 0 0 1.9192 4.6860 1.5535 C 0 0 0 0 0 0 2.7255 3.8884 2.0206 O 0 0 0 0 0 0 2.3642 5.9309 0.8668 C 0 0 0 0 0 0 3.2857 6.9136 1.3283 C 0 0 0 0 0 0 3.4433 7.8329 0.3769 N 0 0 0 0 0 0 2.6627 7.4414 -0.7232 O 0 0 0 0 0 0 2.0443 6.2770 -0.4115 C 0 0 0 0 0 0 1.2415 5.6163 -1.4323 C 0 0 0 0 0 0 1.8285 4.5574 -2.1669 C 0 0 0 0 0 0 1.0457 3.8947 -3.1226 C 0 0 0 0 0 0 -0.2604 4.2587 -3.3642 C 0 0 0 0 0 0 -0.8731 5.3044 -2.6606 C 0 0 0 0 0 0 -0.1182 5.9778 -1.6689 C 0 0 0 0 0 0 -0.7793 7.0126 -0.8625 N 0 3 0 0 0 0 -1.4373 7.8604 -1.4526 O 0 0 0 0 0 0 -0.6928 6.9227 0.3590 O 0 5 0 0 0 0 -0.7871 3.4578 -4.3232 O 0 0 0 0 0 0 0.2295 2.5498 -4.6644 C 0 0 0 0 0 0 1.3829 2.8524 -3.9212 O 0 0 0 0 0 0 4.0089 7.0545 2.6034 C 0 0 0 0 0 0 3.4512 6.6003 3.8186 C 0 0 0 0 0 0 4.1548 6.7349 5.0321 C 0 0 0 0 0 0 5.4379 7.3340 5.0546 C 0 0 0 0 0 0 5.9910 7.7918 3.8435 C 0 0 0 0 0 0 5.2869 7.6547 2.6315 C 0 0 0 0 0 0 6.1956 7.5063 6.1918 O 0 0 0 0 0 0 5.6720 7.0317 7.4234 C 0 0 0 0 0 0 -1.0845 0.2225 -1.7175 C 0 0 0 0 0 0 0.3235 0.1064 -1.6096 C 0 0 0 0 0 0 1.0678 -0.6216 -2.5581 C 0 0 0 0 0 0 0.4177 -1.2558 -3.6315 C 0 0 0 0 0 0 -0.9795 -1.1546 -3.7543 C 0 0 0 0 0 0 -1.7212 -0.4200 -2.8083 C 0 0 0 0 0 0 -3.3108 1.7447 -2.0416 H 0 0 0 0 0 0 -3.8600 0.4598 -0.9541 H 0 0 0 0 0 0 -3.5349 2.0774 -0.3333 H 0 0 0 0 0 0 -0.5805 0.6149 0.8739 H 0 0 0 0 0 0 -2.1003 1.3676 1.2270 H 0 0 0 0 0 0 0.1668 2.7135 -0.3220 H 0 0 0 0 0 0 -1.3654 3.4578 0.0425 H 0 0 0 0 0 0 -0.8798 3.3558 2.4842 H 0 0 0 0 0 0 0.6069 2.4819 2.1782 H 0 0 0 0 0 0 0.0172 5.2848 1.2730 H 0 0 0 0 0 0 2.8509 4.2557 -1.9892 H 0 0 0 0 0 0 -1.9032 5.5685 -2.8499 H 0 0 0 0 0 0 -0.0971 1.5360 -4.4335 H 0 0 0 0 0 0 0.4481 2.6227 -5.7303 H 0 0 0 0 0 0 2.4728 6.1458 3.8317 H 0 0 0 0 0 0 3.6860 6.3692 5.9324 H 0 0 0 0 0 0 6.9680 8.2524 3.8454 H 0 0 0 0 0 0 5.7332 8.0122 1.7147 H 0 0 0 0 0 0 4.7425 7.5398 7.6833 H 0 0 0 0 0 0 5.5008 5.9547 7.3952 H 0 0 0 0 0 0 6.3895 7.2303 8.2194 H 0 0 0 0 0 0 0.8644 0.5781 -0.8046 H 0 0 0 0 0 0 2.1410 -0.6930 -2.4572 H 0 0 0 0 0 0 0.9887 -1.8199 -4.3553 H 0 0 0 0 0 0 -1.4868 -1.6438 -4.5728 H 0 0 0 0 0 0 -2.7920 -0.3743 -2.9322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 49 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 26 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 50 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 29 32 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02480423 > 7.21107 > 0.00010946 > 1 $$$$ ZINC02480880 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 5.7060 3.1973 5.8578 C 0 0 0 0 0 0 4.7393 4.1970 6.1448 O 0 0 0 0 0 0 3.4862 4.0671 5.5881 C 0 0 0 0 0 0 2.5580 5.0908 5.8592 C 0 0 0 0 0 0 1.2542 5.0411 5.3289 C 0 0 0 0 0 0 0.8495 3.9627 4.5129 C 0 0 0 0 0 0 1.7761 2.9316 4.2470 C 0 0 0 0 0 0 3.0820 2.9805 4.7741 C 0 0 0 0 0 0 -0.5170 3.9224 3.9682 C 0 0 0 0 0 0 -1.0249 3.4929 2.7061 C 0 0 0 0 0 0 -2.3776 3.6916 2.7572 C 0 0 0 0 0 0 -2.7017 4.1621 3.9893 O 0 0 0 0 0 0 -1.5269 4.3133 4.7395 N 0 0 0 0 0 0 -3.4679 3.5012 1.8041 C 0 0 0 0 0 0 -3.3389 3.8979 0.4571 C 0 0 0 0 0 0 -4.3907 3.6926 -0.4559 C 0 0 0 0 0 0 -5.6028 3.0916 -0.0490 C 0 0 0 0 0 0 -5.7328 2.7145 1.3071 C 0 0 0 0 0 0 -4.6819 2.9204 2.2224 C 0 0 0 0 0 0 -6.6974 2.8584 -1.0144 C 0 0 0 0 0 0 -8.0519 2.9677 -0.6224 C 0 0 0 0 0 0 -9.0950 2.7311 -1.5390 C 0 0 0 0 0 0 -8.7985 2.3805 -2.8685 C 0 0 0 0 0 0 -7.4573 2.2726 -3.2777 C 0 0 0 0 0 0 -6.4189 2.5136 -2.3577 C 0 0 0 0 0 0 -0.2305 2.9912 1.5416 C 0 0 0 0 0 0 0.8853 3.4354 1.2892 O 0 0 0 0 0 0 -0.7904 2.0037 0.8378 N 0 0 0 0 0 0 -0.2122 1.3797 -0.3398 C 0 0 0 0 0 0 -0.9053 0.0345 -0.5728 C 0 0 0 0 0 0 -2.3086 0.2486 -0.5263 O 0 0 0 0 0 0 -3.0552 -0.9487 -0.6776 C 0 0 0 0 0 0 -4.5487 -0.5998 -0.7076 C 0 0 0 0 0 0 -4.9374 -0.2634 -2.0240 O 0 0 0 0 0 0 5.3911 2.2208 6.2280 H 0 0 0 0 0 0 5.9063 3.1319 4.7875 H 0 0 0 0 0 0 6.6431 3.4507 6.3533 H 0 0 0 0 0 0 2.8515 5.9243 6.4803 H 0 0 0 0 0 0 0.5575 5.8372 5.5489 H 0 0 0 0 0 0 1.4881 2.0936 3.6309 H 0 0 0 0 0 0 3.7543 2.1709 4.5369 H 0 0 0 0 0 0 -2.4258 4.3642 0.1155 H 0 0 0 0 0 0 -4.2590 4.0097 -1.4801 H 0 0 0 0 0 0 -6.6429 2.2496 1.6563 H 0 0 0 0 0 0 -4.8045 2.6220 3.2541 H 0 0 0 0 0 0 -8.3026 3.2478 0.3902 H 0 0 0 0 0 0 -10.1237 2.8233 -1.2215 H 0 0 0 0 0 0 -9.5974 2.1999 -3.5736 H 0 0 0 0 0 0 -7.2225 2.0062 -4.2985 H 0 0 0 0 0 0 -5.3954 2.4165 -2.6926 H 0 0 0 0 0 0 -1.7198 1.6842 1.0720 H 0 0 0 0 0 0 0.8644 1.2407 -0.2248 H 0 0 0 0 0 0 -0.3658 2.0378 -1.1961 H 0 0 0 0 0 0 -0.6099 -0.3826 -1.5369 H 0 0 0 0 0 0 -0.6089 -0.6767 0.2002 H 0 0 0 0 0 0 -2.7635 -1.4974 -1.5752 H 0 0 0 0 0 0 -2.8512 -1.5942 0.1780 H 0 0 0 0 0 0 -5.1403 -1.4597 -0.3915 H 0 0 0 0 0 0 -4.7704 0.2155 -0.0181 H 0 0 0 0 0 0 -5.7753 0.1775 -1.9872 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 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 13 2 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 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 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 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 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC02480880 > 5.40576 > 8.6664e-05 > 1 $$$$ ZINC02484120 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -5.3805 2.3866 -1.4395 C 0 0 0 0 0 0 -4.4148 1.5272 -0.6112 C 0 0 0 0 0 0 -3.0251 2.1636 -0.4524 C 0 0 1 0 0 0 -3.1339 3.1607 -0.0203 H 0 0 0 0 0 0 -2.0906 1.3305 0.4397 C 0 0 0 0 0 0 -0.7730 1.9348 0.4086 N 0 0 0 0 0 0 0.3343 1.4059 0.9292 C 0 0 0 0 0 0 0.3348 0.3946 1.6238 O 0 0 0 0 0 0 1.5915 2.1487 0.6224 C 0 0 0 0 0 0 2.6562 2.4613 1.5157 C 0 0 0 0 0 0 3.6201 3.0844 0.8417 N 0 0 0 0 0 0 3.2078 3.1663 -0.4972 O 0 0 0 0 0 0 1.9911 2.5790 -0.6095 C 0 0 0 0 0 0 1.4088 2.4735 -1.9414 C 0 0 0 0 0 0 1.6543 1.2897 -2.6789 C 0 0 0 0 0 0 1.1182 1.1828 -3.9697 C 0 0 0 0 0 0 0.3690 2.1953 -4.5256 C 0 0 0 0 0 0 0.0997 3.3782 -3.8242 C 0 0 0 0 0 0 0.6137 3.5156 -2.5103 C 0 0 0 0 0 0 0.2929 4.7377 -1.7555 N 0 3 0 0 0 0 0.3429 5.8049 -2.3559 O 0 0 0 0 0 0 -0.0502 4.6216 -0.5830 O 0 5 0 0 0 0 -0.0237 1.8383 -5.7740 O 0 0 0 0 0 0 0.5200 0.5623 -5.9981 C 0 0 0 0 0 0 1.2222 0.1569 -4.8507 O 0 0 0 0 0 0 2.8194 2.2286 2.9588 C 0 0 0 0 0 0 1.7215 2.3063 3.8392 C 0 0 0 0 0 0 1.8909 2.0771 5.2168 C 0 0 0 0 0 0 3.1691 1.7693 5.7436 C 0 0 0 0 0 0 4.2788 1.6964 4.8713 C 0 0 0 0 0 0 4.0931 1.9262 3.4854 C 0 0 0 0 0 0 5.4995 1.3984 5.4407 O 0 0 0 0 0 0 6.6465 1.3242 4.6038 C 0 0 0 0 0 0 7.9110 0.9880 5.3758 C 0 0 0 0 0 0 9.1684 1.1490 4.7562 C 0 0 0 0 0 0 10.3506 0.8305 5.4532 C 0 0 0 0 0 0 10.2810 0.3455 6.7734 C 0 0 0 0 0 0 9.0286 0.1780 7.3953 C 0 0 0 0 0 0 7.8466 0.4964 6.6980 C 0 0 0 0 0 0 3.4073 1.5326 7.0818 O 0 0 0 0 0 0 2.3129 1.5840 7.9837 C 0 0 0 0 0 0 -2.4202 2.3018 -1.7273 O 0 0 0 0 0 0 -6.3632 1.9190 -1.5028 H 0 0 0 0 0 0 -5.5102 3.3735 -0.9943 H 0 0 0 0 0 0 -5.0160 2.5283 -2.4575 H 0 0 0 0 0 0 -4.3293 0.5372 -1.0612 H 0 0 0 0 0 0 -4.8494 1.3716 0.3774 H 0 0 0 0 0 0 -2.0280 0.2985 0.0893 H 0 0 0 0 0 0 -2.4577 1.3008 1.4671 H 0 0 0 0 0 0 -0.7109 2.8090 -0.0988 H 0 0 0 0 0 0 2.2483 0.4885 -2.2629 H 0 0 0 0 0 0 -0.5020 4.1584 -4.2671 H 0 0 0 0 0 0 1.2009 0.5992 -6.8497 H 0 0 0 0 0 0 -0.2810 -0.1473 -6.2095 H 0 0 0 0 0 0 0.7386 2.5448 3.4622 H 0 0 0 0 0 0 1.0201 2.1439 5.8497 H 0 0 0 0 0 0 4.9208 1.8748 2.7954 H 0 0 0 0 0 0 6.5050 0.5554 3.8427 H 0 0 0 0 0 0 6.7974 2.2799 4.0990 H 0 0 0 0 0 0 9.2278 1.5192 3.7430 H 0 0 0 0 0 0 11.3108 0.9581 4.9747 H 0 0 0 0 0 0 11.1870 0.1014 7.3089 H 0 0 0 0 0 0 8.9720 -0.1949 8.4077 H 0 0 0 0 0 0 6.8894 0.3636 7.1827 H 0 0 0 0 0 0 1.8566 2.5746 8.0008 H 0 0 0 0 0 0 1.5558 0.8391 7.7350 H 0 0 0 0 0 0 2.6684 1.3681 8.9911 H 0 0 0 0 0 0 -2.4149 1.4548 -2.1492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 42 1 0 0 0 5 6 1 0 0 0 5 48 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 50 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 26 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 51 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 40 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 40 41 1 0 0 0 41 65 1 0 0 0 41 66 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02484120 > 3_S_42_5_2_4 > -0.561452 > 9.68661e-05 > 1 > 3_S_42_5_2_4 $$$$ ZINC02484219 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 4.7659 -7.5506 0.5469 C 0 0 0 0 0 0 5.4623 -7.6061 -0.8308 C 0 0 0 0 0 0 5.0167 -6.3931 -1.6783 C 0 0 0 0 0 0 6.9992 -7.5838 -0.6421 C 0 0 0 0 0 0 7.4536 -6.3666 0.0162 N 0 0 0 0 0 0 8.7343 -6.0930 0.2834 C 0 0 0 0 0 0 9.6503 -6.8717 0.0358 O 0 0 0 0 0 0 8.9947 -4.7854 0.9560 C 0 0 0 0 0 0 8.4099 -3.5227 0.6578 C 0 0 0 0 0 0 8.8697 -2.6051 1.4985 N 0 0 0 0 0 0 9.7912 -3.2515 2.3369 O 0 0 0 0 0 0 9.8619 -4.5626 1.9850 C 0 0 0 0 0 0 10.7646 -5.4148 2.7471 C 0 0 0 0 0 0 11.8859 -5.9814 2.0924 C 0 0 0 0 0 0 12.7768 -6.7592 2.8451 C 0 0 0 0 0 0 12.5834 -6.9777 4.1908 C 0 0 0 0 0 0 11.4817 -6.4405 4.8705 C 0 0 0 0 0 0 10.5528 -5.6588 4.1384 C 0 0 0 0 0 0 9.3724 -5.1254 4.8405 N 0 3 0 0 0 0 9.5398 -4.6841 5.9721 O 0 0 0 0 0 0 8.2800 -5.2005 4.2866 O 0 5 0 0 0 0 13.5851 -7.7537 4.6751 O 0 0 0 0 0 0 14.4261 -8.0217 3.5819 C 0 0 0 0 0 0 13.9082 -7.3884 2.4400 O 0 0 0 0 0 0 7.4354 -3.1451 -0.3693 C 0 0 0 0 0 0 7.5944 -3.5740 -1.7015 C 0 0 0 0 0 0 6.6354 -3.2408 -2.6750 C 0 0 0 0 0 0 5.4976 -2.4709 -2.3289 C 0 0 0 0 0 0 5.3395 -2.0244 -0.9966 C 0 0 0 0 0 0 6.3138 -2.3646 -0.0258 C 0 0 0 0 0 0 4.2148 -1.2758 -0.7203 O 0 0 0 0 0 0 4.0431 -0.7534 0.5912 C 0 0 0 0 0 0 2.7769 0.0745 0.7314 C 0 0 0 0 0 0 2.3939 0.5454 2.0051 C 0 0 0 0 0 0 1.2265 1.3195 2.1560 C 0 0 0 0 0 0 0.4363 1.6286 1.0321 C 0 0 0 0 0 0 0.8149 1.1641 -0.2422 C 0 0 0 0 0 0 1.9824 0.3901 -0.3929 C 0 0 0 0 0 0 4.5126 -2.1191 -3.2277 O 0 0 0 0 0 0 4.5964 -2.6169 -4.5541 C 0 0 0 0 0 0 5.0874 -8.9223 -1.5561 C 0 0 0 0 0 0 3.6916 -9.0190 -1.7673 O 0 0 0 0 0 0 4.9972 -6.6352 1.0911 H 0 0 0 0 0 0 3.6807 -7.5907 0.4443 H 0 0 0 0 0 0 5.0624 -8.3910 1.1749 H 0 0 0 0 0 0 5.5171 -6.3782 -2.6466 H 0 0 0 0 0 0 3.9430 -6.4139 -1.8692 H 0 0 0 0 0 0 5.2251 -5.4452 -1.1833 H 0 0 0 0 0 0 7.5008 -7.6668 -1.6084 H 0 0 0 0 0 0 7.3223 -8.4442 -0.0523 H 0 0 0 0 0 0 6.7426 -5.7052 0.2877 H 0 0 0 0 0 0 12.0554 -5.8173 1.0379 H 0 0 0 0 0 0 11.3393 -6.6281 5.9247 H 0 0 0 0 0 0 14.4757 -9.0981 3.4123 H 0 0 0 0 0 0 15.4282 -7.6433 3.7880 H 0 0 0 0 0 0 8.4557 -4.1642 -1.9801 H 0 0 0 0 0 0 6.7946 -3.5915 -3.6827 H 0 0 0 0 0 0 6.2220 -2.0446 1.0009 H 0 0 0 0 0 0 4.8914 -0.1197 0.8547 H 0 0 0 0 0 0 3.9925 -1.5715 1.3114 H 0 0 0 0 0 0 2.9967 0.3128 2.8709 H 0 0 0 0 0 0 0.9375 1.6766 3.1339 H 0 0 0 0 0 0 -0.4591 2.2223 1.1468 H 0 0 0 0 0 0 0.2111 1.4007 -1.1062 H 0 0 0 0 0 0 2.2646 0.0397 -1.3758 H 0 0 0 0 0 0 4.5987 -3.7076 -4.5717 H 0 0 0 0 0 0 3.7267 -2.2806 -5.1185 H 0 0 0 0 0 0 5.4846 -2.2427 -5.0647 H 0 0 0 0 0 0 5.5918 -8.9849 -2.5219 H 0 0 0 0 0 0 5.4135 -9.7860 -0.9739 H 0 0 0 0 0 0 3.4979 -9.8402 -2.1942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 51 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 52 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 53 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 54 1 0 0 0 23 55 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 39 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 41 42 1 0 0 0 41 69 1 0 0 0 41 70 1 0 0 0 42 71 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02484219 > 11.4306 > 7.96771e-05 > 1 $$$$ ZINC02484500 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 4.1562 -1.5781 -4.0016 C 0 0 0 0 0 0 3.9537 -1.4832 -2.6002 O 0 0 0 0 0 0 4.9708 -1.8874 -1.7602 C 0 0 0 0 0 0 6.2086 -2.4022 -2.2188 C 0 0 0 0 0 0 7.1983 -2.8033 -1.3035 C 0 0 0 0 0 0 6.9688 -2.7031 0.0822 C 0 0 0 0 0 0 5.7453 -2.1763 0.5416 C 0 0 0 0 0 0 4.7403 -1.7687 -0.3703 C 0 0 0 0 0 0 3.5188 -1.2585 0.0174 O 0 0 0 0 0 0 3.2867 -1.0122 1.3984 C 0 0 0 0 0 0 1.9227 -0.3964 1.6599 C 0 0 0 0 0 0 1.1430 0.1209 0.6020 C 0 0 0 0 0 0 -0.1151 0.6981 0.8641 C 0 0 0 0 0 0 -0.5990 0.7649 2.1849 C 0 0 0 0 0 0 0.1768 0.2556 3.2440 C 0 0 0 0 0 0 1.4349 -0.3218 2.9817 C 0 0 0 0 0 0 7.9796 -3.1564 1.0420 C 0 0 0 0 0 0 8.7130 -4.3759 1.1187 C 0 0 0 0 0 0 9.5634 -4.2309 2.1767 C 0 0 0 0 0 0 9.3264 -3.0288 2.7657 O 0 0 0 0 0 0 8.3162 -2.3657 2.0531 N 0 0 0 0 0 0 10.5796 -5.0861 2.7780 C 0 0 0 0 0 0 10.2027 -6.3758 3.2291 C 0 0 0 0 0 0 11.1706 -7.1778 3.8490 C 0 0 0 0 0 0 12.4633 -6.7390 4.0274 C 0 0 0 0 0 0 12.8750 -5.4730 3.5898 C 0 0 0 0 0 0 11.9261 -4.6388 2.9463 C 0 0 0 0 0 0 12.3685 -3.3228 2.4531 N 0 3 0 0 0 0 13.1199 -2.6751 3.1744 O 0 0 0 0 0 0 12.0133 -2.9669 1.3347 O 0 5 0 0 0 0 13.1883 -7.6998 4.6533 O 0 0 0 0 0 0 12.3051 -8.7722 4.8622 C 0 0 0 0 0 0 11.0393 -8.4278 4.3593 O 0 0 0 0 0 0 8.6448 -5.5540 0.1984 C 0 0 0 0 0 0 9.6300 -6.2609 0.0035 O 0 0 0 0 0 0 7.4500 -5.8246 -0.3314 N 0 0 0 0 0 0 7.1687 -6.9012 -1.2640 C 0 0 0 0 0 0 5.6474 -7.0813 -1.3639 C 0 0 0 0 0 0 5.0305 -5.8073 -1.4627 O 0 0 0 0 0 0 4.3222 -2.6107 -4.3113 H 0 0 0 0 0 0 3.2659 -1.2188 -4.5176 H 0 0 0 0 0 0 4.9958 -0.9618 -4.3258 H 0 0 0 0 0 0 6.4234 -2.5056 -3.2707 H 0 0 0 0 0 0 8.1362 -3.1973 -1.6681 H 0 0 0 0 0 0 5.6015 -2.1037 1.6085 H 0 0 0 0 0 0 4.0451 -0.3327 1.7906 H 0 0 0 0 0 0 3.3477 -1.9486 1.9551 H 0 0 0 0 0 0 1.5074 0.0768 -0.4148 H 0 0 0 0 0 0 -0.7070 1.0906 0.0500 H 0 0 0 0 0 0 -1.5636 1.2087 2.3851 H 0 0 0 0 0 0 -0.1923 0.3093 4.2580 H 0 0 0 0 0 0 2.0269 -0.7077 3.7989 H 0 0 0 0 0 0 9.1921 -6.7354 3.1051 H 0 0 0 0 0 0 13.8949 -5.1460 3.7293 H 0 0 0 0 0 0 12.2310 -8.9839 5.9296 H 0 0 0 0 0 0 12.6760 -9.6578 4.3443 H 0 0 0 0 0 0 6.6593 -5.2129 -0.1736 H 0 0 0 0 0 0 7.5836 -6.6322 -2.2366 H 0 0 0 0 0 0 7.6500 -7.8301 -0.9521 H 0 0 0 0 0 0 5.3900 -7.6955 -2.2283 H 0 0 0 0 0 0 5.2666 -7.5924 -0.4780 H 0 0 0 0 0 0 4.0973 -5.9190 -1.5813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 52 1 0 0 0 17 21 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 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 53 1 0 0 0 24 33 1 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 54 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 57 1 0 0 0 37 38 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 39 62 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC02484500 > 6.72788 > 9.99338e-05 > 1 $$$$ ZINC02487535 3D Structure written by MMmdl. 75 78 0 0 1 0 999 V2000 -1.0277 -0.6335 -0.7118 C 0 0 0 0 0 0 -0.7896 0.8610 -0.6518 C 0 0 0 0 0 0 -0.3994 1.5620 -1.8109 C 0 0 0 0 0 0 -0.1723 2.9510 -1.7537 C 0 0 0 0 0 0 -0.3475 3.6535 -0.5427 C 0 0 0 0 0 0 -0.7105 2.9421 0.6231 C 0 0 0 0 0 0 -0.9382 1.5533 0.5672 C 0 0 0 0 0 0 -0.0902 5.1343 -0.5004 C 0 0 0 0 0 0 1.0426 5.5233 -0.7806 O 0 0 0 0 0 0 -1.1093 5.9708 -0.1461 N 0 0 0 0 0 0 -2.5109 5.5315 0.0187 C 0 0 0 0 0 0 -2.9824 5.6118 1.4828 C 0 0 0 0 0 0 -4.3996 5.0627 1.6727 C 0 0 0 0 0 0 -4.7433 5.1908 3.0407 O 0 0 0 0 0 0 -6.0442 4.7040 3.3247 C 0 0 0 0 0 0 -0.9502 7.4465 -0.0944 C 0 0 1 0 0 0 -1.9370 7.9044 -0.0293 H 0 0 0 0 0 0 -0.1898 7.8690 1.1784 C 0 0 0 0 0 0 0.2125 9.3571 1.1570 C 0 0 0 0 0 0 1.0176 9.6303 0.0134 O 0 0 0 0 0 0 0.6036 9.1427 -1.2067 C 0 0 0 0 0 0 -0.3364 8.0904 -1.3361 C 0 0 0 0 0 0 -0.7241 7.6563 -2.6235 C 0 0 0 0 0 0 -0.1520 8.2206 -3.7824 C 0 0 0 0 0 0 0.7912 9.2641 -3.6436 C 0 0 0 0 0 0 1.1658 9.7149 -2.3635 C 0 0 0 0 0 0 -0.5721 7.7231 -5.1350 C 0 0 0 0 0 0 -1.6914 7.2500 -5.3246 O 0 0 0 0 0 0 0.3720 7.7564 -6.0781 N 0 0 0 0 0 0 0.2078 7.2648 -7.4358 C 0 0 0 0 0 0 1.3220 7.7511 -8.3557 C 0 0 0 0 0 0 0.9722 8.5053 -9.4970 C 0 0 0 0 0 0 1.9644 8.9896 -10.3700 C 0 0 0 0 0 0 3.3200 8.7238 -10.1064 C 0 0 0 0 0 0 3.6814 7.9718 -8.9734 C 0 0 0 0 0 0 2.6918 7.4793 -8.0988 C 0 0 0 0 0 0 3.0806 6.7624 -7.0325 N 0 0 0 0 0 0 1.1076 9.6720 2.3651 C 0 0 0 0 0 0 -1.0012 10.3084 1.1565 C 0 0 0 0 0 0 -1.3962 -0.9297 -1.6943 H 0 0 0 0 0 0 -0.0986 -1.1696 -0.5169 H 0 0 0 0 0 0 -1.7648 -0.9414 0.0303 H 0 0 0 0 0 0 -0.2663 1.0384 -2.7468 H 0 0 0 0 0 0 0.1364 3.4833 -2.6427 H 0 0 0 0 0 0 -0.8056 3.4579 1.5668 H 0 0 0 0 0 0 -1.2176 1.0216 1.4655 H 0 0 0 0 0 0 -3.1530 6.1561 -0.6042 H 0 0 0 0 0 0 -2.6853 4.5275 -0.3672 H 0 0 0 0 0 0 -2.3010 5.0621 2.1311 H 0 0 0 0 0 0 -2.9611 6.6459 1.8269 H 0 0 0 0 0 0 -5.1064 5.6173 1.0531 H 0 0 0 0 0 0 -4.4420 4.0148 1.3706 H 0 0 0 0 0 0 -6.8028 5.2527 2.7648 H 0 0 0 0 0 0 -6.1306 3.6434 3.0848 H 0 0 0 0 0 0 -6.2573 4.8261 4.3867 H 0 0 0 0 0 0 -0.7730 7.6364 2.0693 H 0 0 0 0 0 0 0.7274 7.2833 1.2557 H 0 0 0 0 0 0 -1.4559 6.8685 -2.7305 H 0 0 0 0 0 0 1.2307 9.7327 -4.5119 H 0 0 0 0 0 0 1.8882 10.5114 -2.2628 H 0 0 0 0 0 0 1.2903 8.0957 -5.8300 H 0 0 0 0 0 0 0.2060 6.1742 -7.4261 H 0 0 0 0 0 0 -0.7643 7.5745 -7.8240 H 0 0 0 0 0 0 -0.0648 8.7230 -9.7074 H 0 0 0 0 0 0 1.6855 9.5680 -11.2393 H 0 0 0 0 0 0 4.0844 9.0970 -10.7721 H 0 0 0 0 0 0 4.7275 7.7787 -8.7854 H 0 0 0 0 0 0 2.4150 6.1582 -6.5712 H 0 0 0 0 0 0 4.0374 6.4413 -6.9823 H 0 0 0 0 0 0 1.4360 10.7117 2.3519 H 0 0 0 0 0 0 0.5846 9.4999 3.3060 H 0 0 0 0 0 0 2.0036 9.0503 2.3634 H 0 0 0 0 0 0 -1.6151 10.1944 0.2635 H 0 0 0 0 0 0 -1.6398 10.1369 2.0231 H 0 0 0 0 0 0 -0.6782 11.3494 1.1846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 15 55 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 56 1 0 0 0 18 57 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 23 24 1 0 0 0 23 58 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 35 2 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 37 68 1 0 0 0 37 69 1 0 0 0 38 70 1 0 0 0 38 71 1 0 0 0 38 72 1 0 0 0 39 73 1 0 0 0 39 74 1 0 0 0 39 75 1 0 0 0 M END > ZINC02487535 > 16_S_10_22_18_17 > 13.2006 > 9.15009e-05 > 1 > 16_S_10_22_18_17 $$$$ ZINC02487658 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 -0.1390 -0.7975 2.5451 C 0 0 0 0 0 0 -0.0987 0.5604 1.8141 C 0 0 0 0 0 0 -1.1031 0.6373 0.6500 C 0 0 0 0 0 0 -0.7668 -0.3002 -0.5312 C 0 0 2 0 0 0 -1.1112 -1.2955 -0.2491 H 0 0 0 0 0 0 0.7386 -0.5357 -0.6656 C 0 0 0 0 0 0 1.2424 -1.3661 -1.6919 C 0 0 0 0 0 0 2.6320 -1.5373 -1.8669 C 0 0 0 0 0 0 3.5217 -0.9325 -0.9504 C 0 0 0 0 0 0 3.0239 -0.1479 0.1057 C 0 0 0 0 0 0 1.6393 0.0450 0.2612 C 0 0 0 0 0 0 1.2145 0.8063 1.3242 O 0 0 0 0 0 0 3.1407 -2.3473 -3.0234 C 0 0 0 0 0 0 2.4908 -3.2829 -3.4856 O 0 0 0 0 0 0 4.2924 -1.9164 -3.5488 N 0 0 0 0 0 0 4.8345 -2.3249 -4.8367 C 0 0 0 0 0 0 4.3854 -1.3879 -5.9511 C 0 0 0 0 0 0 3.0896 -1.5578 -6.4836 C 0 0 0 0 0 0 2.6025 -0.6921 -7.4799 C 0 0 0 0 0 0 3.4113 0.3563 -7.9527 C 0 0 0 0 0 0 4.7044 0.5374 -7.4282 C 0 0 0 0 0 0 5.1984 -0.3277 -6.4303 C 0 0 0 0 0 0 6.4320 -0.1044 -5.9498 N 0 0 0 0 0 0 -1.5379 0.1159 -1.7397 N 0 0 0 0 0 0 -2.9589 -0.2949 -1.6748 C 0 0 0 0 0 0 -3.9101 0.8945 -1.4245 C 0 0 0 0 0 0 -5.3789 0.4654 -1.3538 C 0 0 0 0 0 0 -6.1626 1.6054 -1.0485 O 0 0 0 0 0 0 -7.5497 1.3176 -0.9996 C 0 0 0 0 0 0 -1.1038 0.7137 -2.8913 C 0 0 0 0 0 0 -1.8293 0.8135 -3.8832 O 0 0 0 0 0 0 0.2571 1.3477 -2.9634 C 0 0 0 0 0 0 0.6175 2.3969 -2.0869 C 0 0 0 0 0 0 1.8908 2.9940 -2.1755 C 0 0 0 0 0 0 2.8056 2.5608 -3.1545 C 0 0 0 0 0 0 2.4428 1.5364 -4.0493 C 0 0 0 0 0 0 1.1724 0.9359 -3.9602 C 0 0 0 0 0 0 0.8567 -0.0630 -4.8190 F 0 0 0 0 0 0 -0.3722 1.6886 2.8202 C 0 0 0 0 0 0 0.5858 -0.8225 3.3593 H 0 0 0 0 0 0 -1.1233 -0.9869 2.9737 H 0 0 0 0 0 0 0.0958 -1.6316 1.8842 H 0 0 0 0 0 0 -2.1135 0.4450 1.0111 H 0 0 0 0 0 0 -1.1089 1.6652 0.2902 H 0 0 0 0 0 0 0.5635 -1.8348 -2.3915 H 0 0 0 0 0 0 4.5889 -1.0685 -1.0423 H 0 0 0 0 0 0 3.7059 0.3056 0.8097 H 0 0 0 0 0 0 4.6900 -1.0898 -3.1335 H 0 0 0 0 0 0 5.9204 -2.3632 -4.7679 H 0 0 0 0 0 0 4.5221 -3.3422 -5.0812 H 0 0 0 0 0 0 2.4515 -2.3461 -6.1085 H 0 0 0 0 0 0 1.6022 -0.8255 -7.8670 H 0 0 0 0 0 0 3.0361 1.0267 -8.7118 H 0 0 0 0 0 0 5.3072 1.3537 -7.7982 H 0 0 0 0 0 0 6.9336 -0.8621 -5.5131 H 0 0 0 0 0 0 7.0230 0.5454 -6.4486 H 0 0 0 0 0 0 -3.2406 -0.8036 -2.5994 H 0 0 0 0 0 0 -3.1251 -1.0385 -0.8955 H 0 0 0 0 0 0 -3.6451 1.4005 -0.4967 H 0 0 0 0 0 0 -3.8036 1.6373 -2.2162 H 0 0 0 0 0 0 -5.6897 0.0344 -2.3072 H 0 0 0 0 0 0 -5.5154 -0.2957 -0.5839 H 0 0 0 0 0 0 -7.7729 0.5745 -0.2330 H 0 0 0 0 0 0 -8.1037 2.2250 -0.7591 H 0 0 0 0 0 0 -7.9109 0.9490 -1.9607 H 0 0 0 0 0 0 -0.0807 2.7495 -1.3443 H 0 0 0 0 0 0 2.1637 3.7865 -1.4934 H 0 0 0 0 0 0 3.7820 3.0172 -3.2256 H 0 0 0 0 0 0 3.1360 1.2013 -4.8074 H 0 0 0 0 0 0 -0.3000 2.6680 2.3462 H 0 0 0 0 0 0 -1.3678 1.6028 3.2563 H 0 0 0 0 0 0 0.3505 1.6711 3.6366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 24 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 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 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 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 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 29 65 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 39 70 1 0 0 0 39 71 1 0 0 0 39 72 1 0 0 0 M END > ZINC02487658 > 4_R_24_6_3_5 > 11.2357 > 9.4381e-05 > 1 > 4_R_24_6_3_5 $$$$ ZINC02499494 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 0.1658 0.3236 -2.3697 C 0 0 0 0 0 0 -0.4268 -0.4250 -1.1536 C 0 0 2 0 0 0 0.2318 -1.2854 -1.0242 H 0 0 0 0 0 0 -1.8562 -0.9899 -1.3801 C 0 0 2 0 0 0 -2.3090 -1.2583 -0.4239 H 0 0 0 0 0 0 -1.8284 -2.2692 -2.2123 C 0 0 0 0 0 0 -2.2339 -2.2923 -3.5677 C 0 0 0 0 0 0 -2.1859 -3.4927 -4.3039 C 0 0 0 0 0 0 -1.7347 -4.6784 -3.6935 C 0 0 0 0 0 0 -1.3337 -4.6644 -2.3444 C 0 0 0 0 0 0 -1.3824 -3.4651 -1.6083 C 0 0 0 0 0 0 -2.6650 0.0186 -1.9595 O 0 0 0 0 0 0 -0.3323 0.3277 0.1090 N 0 0 0 0 0 0 -0.7078 1.7404 0.0587 C 0 0 0 0 0 0 -0.1164 -0.2955 1.2971 C 0 0 0 0 0 0 0.2518 0.4317 2.4512 C 0 0 0 0 0 0 0.4511 -0.2541 3.6616 C 0 0 0 0 0 0 0.2763 -1.6477 3.6740 C 0 0 0 0 0 0 -0.0845 -2.3046 2.4773 C 0 0 0 0 0 0 -0.2720 -1.6373 1.3282 N 0 0 0 0 0 0 -0.2639 -3.6951 2.4448 N 0 0 0 0 0 0 -0.1036 -4.3702 3.5213 C 0 0 0 0 0 0 0.2794 -3.7576 4.8748 C 0 0 0 0 0 0 0.4487 -2.4233 4.8463 N 0 0 0 0 0 0 0.4163 -4.4169 5.9014 O 0 0 0 0 0 0 -0.3069 -5.8796 3.4736 C 0 0 0 0 0 0 -1.7938 -6.2699 3.4055 C 0 0 0 0 0 0 -1.9932 -7.7898 3.3377 C 0 0 0 0 0 0 -3.4068 -8.1223 3.2614 N 0 0 0 0 0 0 -3.8640 -9.4211 3.2099 C 0 0 0 0 0 0 -3.1733 -10.4377 3.2239 O 0 0 0 0 0 0 -5.1935 -9.3957 3.1421 O 0 0 0 0 0 0 -5.9003 -10.6232 3.0720 C 0 0 0 0 0 0 -7.4009 -10.4121 3.0099 C 0 0 0 0 0 0 -8.0335 -9.5375 3.9186 C 0 0 0 0 0 0 -9.4294 -9.3538 3.8703 C 0 0 0 0 0 0 -10.1982 -10.0481 2.9161 C 0 0 0 0 0 0 -9.5712 -10.9272 2.0118 C 0 0 0 0 0 0 -8.1751 -11.1108 2.0601 C 0 0 0 0 0 0 0.1825 -0.3264 -3.2450 H 0 0 0 0 0 0 -0.3907 1.2200 -2.6390 H 0 0 0 0 0 0 1.1956 0.6207 -2.1711 H 0 0 0 0 0 0 -2.5925 -1.3978 -4.0537 H 0 0 0 0 0 0 -2.5002 -3.5046 -5.3375 H 0 0 0 0 0 0 -1.6999 -5.5988 -4.2581 H 0 0 0 0 0 0 -0.9898 -5.5727 -1.8711 H 0 0 0 0 0 0 -1.0727 -3.4616 -0.5713 H 0 0 0 0 0 0 -2.2307 0.2930 -2.7499 H 0 0 0 0 0 0 0.1815 2.3666 -0.0133 H 0 0 0 0 0 0 -1.3562 1.9633 -0.7873 H 0 0 0 0 0 0 -1.2637 2.0300 0.9509 H 0 0 0 0 0 0 0.3949 1.5006 2.4248 H 0 0 0 0 0 0 0.7324 0.2826 4.5555 H 0 0 0 0 0 0 0.7011 -1.9662 5.7071 H 0 0 0 0 0 0 0.2150 -6.2675 2.5983 H 0 0 0 0 0 0 0.1649 -6.3552 4.3343 H 0 0 0 0 0 0 -2.3132 -5.8724 4.2793 H 0 0 0 0 0 0 -2.2522 -5.8037 2.5310 H 0 0 0 0 0 0 -1.4827 -8.2022 2.4652 H 0 0 0 0 0 0 -1.5586 -8.2701 4.2167 H 0 0 0 0 0 0 -4.1100 -7.4008 3.2293 H 0 0 0 0 0 0 -5.5734 -11.1818 2.1935 H 0 0 0 0 0 0 -5.6689 -11.2319 3.9474 H 0 0 0 0 0 0 -7.4458 -9.0045 4.6523 H 0 0 0 0 0 0 -9.9099 -8.6805 4.5654 H 0 0 0 0 0 0 -11.2690 -9.9072 2.8787 H 0 0 0 0 0 0 -10.1614 -11.4612 1.2809 H 0 0 0 0 0 0 -7.7005 -11.7879 1.3645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 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 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 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 62 1 0 0 0 33 63 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC02499494 > 2_R_13_4_1_3 > 4_S_12_2_6_5 > -46.0048 > 0.000129415 > 1 > 2_R_13_4_1_3 > 4_S_12_2_6_5 $$$$ ZINC02500132 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 5.2494 -10.8918 6.2837 C 0 0 0 0 0 0 4.1066 -11.7515 6.5923 N 0 0 0 0 0 0 4.4536 -13.1422 6.8914 C 0 0 0 0 0 0 4.1359 -14.1629 5.8047 C 0 0 0 0 0 0 4.0068 -13.7835 4.4492 C 0 0 0 0 0 0 3.7167 -14.7488 3.4655 C 0 0 0 0 0 0 3.5585 -16.0998 3.8283 C 0 0 0 0 0 0 3.6917 -16.4852 5.1759 C 0 0 0 0 0 0 3.9809 -15.5196 6.1599 C 0 0 0 0 0 0 2.8352 -11.2727 6.5759 C 0 0 0 0 0 0 1.7179 -12.1144 6.7756 C 0 0 0 0 0 0 0.4266 -11.5635 6.7453 C 0 0 0 0 0 0 0.2972 -10.1833 6.5229 C 0 0 0 0 0 0 1.4613 -9.4048 6.3361 C 0 0 0 0 0 0 2.6908 -9.9449 6.3652 N 0 0 0 0 0 0 1.3708 -8.0226 6.1103 N 0 0 0 0 0 0 0.2158 -7.4704 6.0730 C 0 0 0 0 0 0 -1.1073 -8.2216 6.2597 C 0 0 0 0 0 0 -0.9642 -9.5413 6.4758 N 0 0 0 0 0 0 -2.2062 -7.6752 6.2134 O 0 0 0 0 0 0 0.1233 -5.9704 5.8222 C 0 0 0 0 0 0 0.1294 -5.6230 4.3222 C 0 0 0 0 0 0 0.0465 -4.1113 4.0658 C 0 0 0 0 0 0 0.0531 -3.7736 2.5685 C 0 0 0 0 0 0 -0.0285 -2.3361 2.3627 N 0 0 0 0 0 0 -0.0376 -1.7624 1.1100 C 0 0 0 0 0 0 0.0196 -2.3562 0.0355 O 0 0 0 0 0 0 -0.1207 -0.4412 1.2544 O 0 0 0 0 0 0 -0.1400 0.3753 0.0951 C 0 0 0 0 0 0 -0.2482 1.8482 0.4400 C 0 0 0 0 0 0 -1.2266 2.2934 1.3538 C 0 0 0 0 0 0 -1.3370 3.6636 1.6621 C 0 0 0 0 0 0 -0.4722 4.5940 1.0538 C 0 0 0 0 0 0 0.5016 4.1541 0.1361 C 0 0 0 0 0 0 0.6119 2.7837 -0.1722 C 0 0 0 0 0 0 5.3918 -10.1602 7.0796 H 0 0 0 0 0 0 6.1769 -11.4500 6.1592 H 0 0 0 0 0 0 5.0715 -10.3459 5.3561 H 0 0 0 0 0 0 5.5138 -13.2282 7.1304 H 0 0 0 0 0 0 3.9332 -13.4311 7.8053 H 0 0 0 0 0 0 4.1242 -12.7499 4.1563 H 0 0 0 0 0 0 3.6155 -14.4506 2.4320 H 0 0 0 0 0 0 3.3364 -16.8397 3.0729 H 0 0 0 0 0 0 3.5726 -17.5223 5.4545 H 0 0 0 0 0 0 4.0827 -15.8257 7.1911 H 0 0 0 0 0 0 1.8252 -13.1762 6.9324 H 0 0 0 0 0 0 -0.4401 -12.1916 6.8878 H 0 0 0 0 0 0 -1.7999 -10.0880 6.6024 H 0 0 0 0 0 0 0.9653 -5.4845 6.3162 H 0 0 0 0 0 0 -0.7724 -5.5693 6.2984 H 0 0 0 0 0 0 -0.7095 -6.1182 3.8300 H 0 0 0 0 0 0 1.0354 -6.0194 3.8600 H 0 0 0 0 0 0 0.8859 -3.6153 4.5556 H 0 0 0 0 0 0 -0.8613 -3.7168 4.5250 H 0 0 0 0 0 0 -0.7881 -4.2552 2.0661 H 0 0 0 0 0 0 0.9625 -4.1517 2.0973 H 0 0 0 0 0 0 -0.0775 -1.7019 3.1442 H 0 0 0 0 0 0 -0.9875 0.1007 -0.5348 H 0 0 0 0 0 0 0.7661 0.2019 -0.4875 H 0 0 0 0 0 0 -1.8921 1.5815 1.8208 H 0 0 0 0 0 0 -2.0855 4.0006 2.3647 H 0 0 0 0 0 0 -0.5567 5.6451 1.2900 H 0 0 0 0 0 0 1.1637 4.8682 -0.3322 H 0 0 0 0 0 0 1.3598 2.4531 -0.8785 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 3 1 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 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 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 M END > ZINC02500132 > -40.3936 > 6.43979e-05 > 1 $$$$ ZINC02500132 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 5.1059 -10.7015 6.9632 C 0 0 0 0 0 0 4.0049 -11.6638 6.9015 N 0 0 0 0 0 0 4.4334 -13.0679 6.8901 C 0 0 0 0 0 0 3.9477 -13.8847 5.7020 C 0 0 0 0 0 0 3.4606 -15.1940 5.9061 C 0 0 0 0 0 0 2.9944 -15.9541 4.8163 C 0 0 0 0 0 0 3.0190 -15.4129 3.5173 C 0 0 0 0 0 0 3.5168 -14.1135 3.3057 C 0 0 0 0 0 0 3.9840 -13.3514 4.3936 C 0 0 0 0 0 0 2.7050 -11.2692 6.7983 C 0 0 0 0 0 0 1.6038 -12.1501 6.9241 C 0 0 0 0 0 0 0.2890 -11.6579 6.7886 C 0 0 0 0 0 0 0.0700 -10.2908 6.5377 C 0 0 0 0 0 0 1.2073 -9.4471 6.4282 C 0 0 0 0 0 0 1.1098 -8.1247 6.1897 N 0 0 0 0 0 0 -0.1435 -7.6281 6.0570 C 0 0 0 0 0 0 -1.2895 -8.4615 6.1559 C 0 0 0 0 0 0 -1.1739 -9.7853 6.4002 N 0 0 0 0 0 0 -2.5456 -7.9689 5.9943 O 0 0 0 0 0 0 -0.2360 -6.1362 5.7783 C 0 0 0 0 0 0 -0.0090 -5.8106 4.2938 C 0 0 0 0 0 0 -0.0893 -4.3070 3.9926 C 0 0 0 0 0 0 0.1718 -4.0023 2.5111 C 0 0 0 0 0 0 0.0971 -2.5739 2.2501 N 0 0 0 0 0 0 0.4509 -2.0240 1.0364 C 0 0 0 0 0 0 0.8684 -2.6373 0.0569 O 0 0 0 0 0 0 0.2649 -0.7082 1.1016 O 0 0 0 0 0 0 0.5668 0.0858 -0.0346 C 0 0 0 0 0 0 0.3037 1.5573 0.2193 C 0 0 0 0 0 0 -0.9431 1.9767 0.7293 C 0 0 0 0 0 0 -1.1935 3.3452 0.9514 C 0 0 0 0 0 0 -0.1991 4.2991 0.6602 C 0 0 0 0 0 0 1.0446 3.8846 0.1454 C 0 0 0 0 0 0 1.2951 2.5161 -0.0768 C 0 0 0 0 0 0 4.8640 -9.8735 7.6310 H 0 0 0 0 0 0 6.0282 -11.1465 7.3385 H 0 0 0 0 0 0 5.3102 -10.2957 5.9715 H 0 0 0 0 0 0 5.5213 -13.1468 6.9030 H 0 0 0 0 0 0 4.0941 -13.5368 7.8148 H 0 0 0 0 0 0 3.4443 -15.6326 6.8944 H 0 0 0 0 0 0 2.6252 -16.9587 4.9720 H 0 0 0 0 0 0 2.6676 -16.0005 2.6801 H 0 0 0 0 0 0 3.5474 -13.7079 2.3036 H 0 0 0 0 0 0 4.3738 -12.3610 4.2067 H 0 0 0 0 0 0 1.7354 -13.2066 7.1099 H 0 0 0 0 0 0 -0.5588 -12.3226 6.8727 H 0 0 0 0 0 0 -2.5829 -7.0739 5.6960 H 0 0 0 0 0 0 0.5122 -5.6235 6.3850 H 0 0 0 0 0 0 -1.1988 -5.7488 6.1116 H 0 0 0 0 0 0 -0.7432 -6.3411 3.6855 H 0 0 0 0 0 0 0.9693 -6.1856 3.9888 H 0 0 0 0 0 0 0.6393 -3.7738 4.6057 H 0 0 0 0 0 0 -1.0725 -3.9282 4.2762 H 0 0 0 0 0 0 -0.5566 -4.5141 1.8793 H 0 0 0 0 0 0 1.1577 -4.3693 2.2179 H 0 0 0 0 0 0 -0.2276 -1.9263 2.9510 H 0 0 0 0 0 0 -0.0399 -0.2374 -0.8818 H 0 0 0 0 0 0 1.6124 -0.0560 -0.3124 H 0 0 0 0 0 0 -1.7088 1.2473 0.9509 H 0 0 0 0 0 0 -2.1489 3.6639 1.3429 H 0 0 0 0 0 0 -0.3913 5.3492 0.8289 H 0 0 0 0 0 0 1.8059 4.6175 -0.0810 H 0 0 0 0 0 0 2.2505 2.2062 -0.4751 H 0 0 0 0 0 0 2.4415 -9.9627 6.5620 N 0 3 0 0 0 0 3.2054 -9.2968 6.4603 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 10 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 64 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 64 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 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 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 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 57 1 0 0 0 28 58 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC02500132 > -5.46593 > 4.96429e-05 > 1 $$$$ ZINC02500132 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 5.1081 -10.7804 7.0052 C 0 0 0 0 0 0 3.9988 -11.7314 6.9236 N 0 0 0 0 0 0 4.4122 -13.1397 6.9095 C 0 0 0 0 0 0 3.9340 -13.9482 5.7121 C 0 0 0 0 0 0 3.4580 -15.2636 5.9029 C 0 0 0 0 0 0 3.0006 -16.0176 4.8052 C 0 0 0 0 0 0 3.0225 -15.4640 3.5113 C 0 0 0 0 0 0 3.5086 -14.1581 3.3130 C 0 0 0 0 0 0 3.9672 -13.4022 4.4089 C 0 0 0 0 0 0 2.7053 -11.3206 6.8075 C 0 0 0 0 0 0 1.5898 -12.1919 6.9001 C 0 0 0 0 0 0 0.2800 -11.6885 6.7508 C 0 0 0 0 0 0 0.1064 -10.3100 6.5200 C 0 0 0 0 0 0 1.2386 -9.4687 6.4433 C 0 0 0 0 0 0 1.1274 -8.0939 6.2131 N 0 0 0 0 0 0 -0.0435 -7.5859 6.0624 C 0 0 0 0 0 0 -1.3443 -8.3992 6.1230 C 0 0 0 0 0 0 -1.1673 -9.7143 6.3539 N 0 0 0 0 0 0 -2.4563 -7.9077 5.9710 O 0 0 0 0 0 0 -0.1737 -6.0913 5.7966 C 0 0 0 0 0 0 0.0802 -5.7347 4.3206 C 0 0 0 0 0 0 -0.0338 -4.2283 4.0452 C 0 0 0 0 0 0 0.2503 -3.8882 2.5757 C 0 0 0 0 0 0 0.1428 -2.4573 2.3409 N 0 0 0 0 0 0 0.5610 -1.8640 1.1691 C 0 0 0 0 0 0 1.0742 -2.4350 0.2094 O 0 0 0 0 0 0 0.3160 -0.5585 1.2489 O 0 0 0 0 0 0 0.6643 0.2744 0.1547 C 0 0 0 0 0 0 0.3218 1.7279 0.4186 C 0 0 0 0 0 0 -0.9658 2.0819 0.8740 C 0 0 0 0 0 0 -1.2889 3.4337 1.1044 C 0 0 0 0 0 0 -0.3266 4.4364 0.8756 C 0 0 0 0 0 0 0.9578 4.0873 0.4150 C 0 0 0 0 0 0 1.2809 2.7354 0.1846 C 0 0 0 0 0 0 4.8723 -9.9658 7.6915 H 0 0 0 0 0 0 6.0281 -11.2398 7.3684 H 0 0 0 0 0 0 5.3131 -10.3533 6.0226 H 0 0 0 0 0 0 5.4989 -13.2303 6.9366 H 0 0 0 0 0 0 4.0557 -13.6086 7.8276 H 0 0 0 0 0 0 3.4450 -15.7113 6.8871 H 0 0 0 0 0 0 2.6414 -17.0273 4.9507 H 0 0 0 0 0 0 2.6790 -16.0472 2.6677 H 0 0 0 0 0 0 3.5379 -13.7425 2.3150 H 0 0 0 0 0 0 4.3480 -12.4063 4.2322 H 0 0 0 0 0 0 1.7134 -13.2518 7.0701 H 0 0 0 0 0 0 -0.5688 -12.3545 6.8105 H 0 0 0 0 0 0 -2.0012 -10.2789 6.3963 H 0 0 0 0 0 0 0.5381 -5.5621 6.4312 H 0 0 0 0 0 0 -1.1601 -5.7388 6.1019 H 0 0 0 0 0 0 -0.6312 -6.2680 3.6874 H 0 0 0 0 0 0 1.0734 -6.0780 4.0260 H 0 0 0 0 0 0 0.6653 -3.6869 4.6846 H 0 0 0 0 0 0 -1.0338 -3.8838 4.3142 H 0 0 0 0 0 0 -0.4516 -4.4057 1.9193 H 0 0 0 0 0 0 1.2512 -4.2253 2.2978 H 0 0 0 0 0 0 -0.2639 -1.8424 3.0285 H 0 0 0 0 0 0 0.1342 -0.0531 -0.7409 H 0 0 0 0 0 0 1.7323 0.1821 -0.0492 H 0 0 0 0 0 0 -1.7069 1.3151 1.0477 H 0 0 0 0 0 0 -2.2753 3.7020 1.4545 H 0 0 0 0 0 0 -0.5745 5.4736 1.0509 H 0 0 0 0 0 0 1.6945 4.8575 0.2364 H 0 0 0 0 0 0 2.2673 2.4757 -0.1719 H 0 0 0 0 0 0 2.4629 -10.0042 6.5893 N 0 3 0 0 0 0 3.2473 -9.3559 6.5136 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 10 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 64 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 64 2 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 18 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 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 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 57 1 0 0 0 28 58 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC02500132 > 11.5679 > 9.65787e-05 > 1 $$$$ ZINC02500132 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 5.3571 -10.8710 5.9628 C 0 0 0 0 0 0 4.2450 -11.7095 6.4110 N 0 0 0 0 0 0 4.6091 -13.0963 6.7098 C 0 0 0 0 0 0 4.1595 -14.1399 5.6941 C 0 0 0 0 0 0 3.9226 -13.7999 4.3428 C 0 0 0 0 0 0 3.5108 -14.7846 3.4240 C 0 0 0 0 0 0 3.3381 -16.1161 3.8476 C 0 0 0 0 0 0 3.5787 -16.4624 5.1909 C 0 0 0 0 0 0 3.9896 -15.4773 6.1102 C 0 0 0 0 0 0 2.9823 -11.2183 6.5119 C 0 0 0 0 0 0 1.8915 -12.0337 6.8616 C 0 0 0 0 0 0 0.6172 -11.4535 6.9441 C 0 0 0 0 0 0 0.4474 -10.0817 6.6879 C 0 0 0 0 0 0 1.6074 -9.3190 6.3435 C 0 0 0 0 0 0 2.8215 -9.9024 6.2680 N 0 0 0 0 0 0 1.4750 -7.9929 6.0923 N 0 0 0 0 0 0 0.2490 -7.4373 6.1793 C 0 0 0 0 0 0 -0.8894 -8.2079 6.5105 C 0 0 0 0 0 0 -0.7844 -9.5240 6.7675 N 0 0 0 0 0 0 -2.1301 -7.6526 6.5612 O 0 0 0 0 0 0 0.1781 -5.9486 5.8842 C 0 0 0 0 0 0 0.0931 -5.6585 4.3776 C 0 0 0 0 0 0 0.0326 -4.1564 4.0649 C 0 0 0 0 0 0 -0.0614 -3.8791 2.5581 C 0 0 0 0 0 0 -0.1133 -2.4489 2.2986 N 0 0 0 0 0 0 -0.3498 -1.9274 1.0450 C 0 0 0 0 0 0 -0.5525 -2.5675 0.0158 O 0 0 0 0 0 0 -0.3226 -0.5991 1.1316 O 0 0 0 0 0 0 -0.5470 0.1691 -0.0393 C 0 0 0 0 0 0 -0.4757 1.6584 0.2379 C 0 0 0 0 0 0 -1.4902 2.5163 -0.2359 C 0 0 0 0 0 0 -1.4164 3.9020 0.0083 C 0 0 0 0 0 0 -0.3259 4.4348 0.7229 C 0 0 0 0 0 0 0.6922 3.5820 1.1920 C 0 0 0 0 0 0 0.6184 2.1965 0.9478 C 0 0 0 0 0 0 5.5836 -10.1166 6.7169 H 0 0 0 0 0 0 6.2641 -11.4417 5.7647 H 0 0 0 0 0 0 5.0917 -10.3526 5.0404 H 0 0 0 0 0 0 5.6884 -13.1916 6.8306 H 0 0 0 0 0 0 4.1914 -13.3531 7.6841 H 0 0 0 0 0 0 4.0496 -12.7816 4.0041 H 0 0 0 0 0 0 3.3267 -14.5166 2.3936 H 0 0 0 0 0 0 3.0219 -16.8708 3.1422 H 0 0 0 0 0 0 3.4478 -17.4844 5.5159 H 0 0 0 0 0 0 4.1724 -15.7538 7.1385 H 0 0 0 0 0 0 1.9971 -13.0907 7.0495 H 0 0 0 0 0 0 -0.2357 -12.0630 7.2031 H 0 0 0 0 0 0 -2.1554 -6.7846 6.1956 H 0 0 0 0 0 0 1.0695 -5.4753 6.2990 H 0 0 0 0 0 0 -0.6648 -5.5027 6.4117 H 0 0 0 0 0 0 -0.7832 -6.1551 3.9588 H 0 0 0 0 0 0 0.9596 -6.0976 3.8796 H 0 0 0 0 0 0 0.9200 -3.6683 4.4712 H 0 0 0 0 0 0 -0.8267 -3.7137 4.5707 H 0 0 0 0 0 0 -0.9509 -4.3550 2.1402 H 0 0 0 0 0 0 0.7988 -4.3033 2.0368 H 0 0 0 0 0 0 0.0376 -1.7800 3.0370 H 0 0 0 0 0 0 -1.5244 -0.0787 -0.4562 H 0 0 0 0 0 0 0.2000 -0.0824 -0.7936 H 0 0 0 0 0 0 -2.3285 2.1144 -0.7866 H 0 0 0 0 0 0 -2.1963 4.5567 -0.3535 H 0 0 0 0 0 0 -0.2694 5.4976 0.9098 H 0 0 0 0 0 0 1.5302 3.9905 1.7383 H 0 0 0 0 0 0 1.4015 1.5444 1.3072 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 3 1 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 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 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 M END > ZINC02500132 > -36.9661 > 6.35883e-05 > 1 $$$$ ZINC02506443 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 0.0666 9.7354 0.8949 C 0 0 0 0 0 0 0.2274 8.2351 1.0266 C 0 0 0 0 0 0 -0.1631 7.5826 2.2126 C 0 0 0 0 0 0 -0.0104 6.1878 2.3354 C 0 0 0 0 0 0 0.5361 5.4254 1.2776 C 0 0 0 0 0 0 0.9268 6.0903 0.0895 C 0 0 0 0 0 0 0.7739 7.4854 -0.0337 C 0 0 0 0 0 0 0.6839 3.9493 1.4435 C 0 0 0 0 0 0 0.3347 3.3459 2.4620 O 0 0 0 0 0 0 1.2528 3.3547 0.3672 O 0 0 0 0 0 0 1.3937 1.9904 0.3431 C 0 0 0 0 0 0 2.6651 1.4268 0.5680 C 0 0 0 0 0 0 2.8401 0.0318 0.5272 C 0 0 0 0 0 0 1.7444 -0.8153 0.2478 C 0 0 0 0 0 0 0.4761 -0.2447 0.0026 C 0 0 0 0 0 0 0.2890 1.1602 0.0397 C 0 0 0 0 0 0 -0.9173 1.7805 -0.2134 O 0 0 0 0 0 0 -2.0768 0.9747 -0.3573 C 0 0 0 0 0 0 1.8961 -2.2786 0.2005 C 0 0 0 0 0 0 3.0310 -2.8530 0.3840 N 0 0 0 0 0 0 3.0686 -4.2059 0.3241 N 0 0 0 0 0 0 4.1883 -4.9267 0.4861 C 0 0 0 0 0 0 5.2968 -4.4341 0.6978 O 0 0 0 0 0 0 4.0559 -6.4423 0.3951 C 0 0 0 0 0 0 5.3093 -7.0839 0.0103 N 0 0 2 0 0 0 5.4657 -8.7668 0.2422 S 0 0 0 0 0 0 6.8686 -9.1031 -0.0298 O 0 0 0 0 0 0 4.8428 -9.0838 1.5356 O 0 0 0 0 0 0 4.4444 -9.4378 -1.0668 C 0 0 0 0 0 0 3.4268 -10.3629 -0.7641 C 0 0 0 0 0 0 2.6106 -10.8639 -1.7983 C 0 0 0 0 0 0 2.8107 -10.4346 -3.1283 C 0 0 0 0 0 0 3.8309 -9.5045 -3.4232 C 0 0 0 0 0 0 4.6478 -9.0029 -2.3902 C 0 0 0 0 0 0 1.9388 -10.9806 -4.2403 C 0 0 0 0 0 0 0.9659 10.2418 1.2458 H 0 0 0 0 0 0 -0.1052 10.0191 -0.1438 H 0 0 0 0 0 0 -0.7798 10.0896 1.4839 H 0 0 0 0 0 0 -0.5809 8.1470 3.0339 H 0 0 0 0 0 0 -0.3157 5.7019 3.2518 H 0 0 0 0 0 0 1.3464 5.5415 -0.7413 H 0 0 0 0 0 0 1.0788 7.9762 -0.9468 H 0 0 0 0 0 0 3.5085 2.0670 0.7814 H 0 0 0 0 0 0 3.8222 -0.3817 0.7125 H 0 0 0 0 0 0 -0.3487 -0.9028 -0.2216 H 0 0 0 0 0 0 -2.9485 1.6188 -0.4723 H 0 0 0 0 0 0 -2.0153 0.3432 -1.2444 H 0 0 0 0 0 0 -2.2421 0.3514 0.5226 H 0 0 0 0 0 0 1.0048 -2.8759 0.0012 H 0 0 0 0 0 0 2.1909 -4.6688 0.1487 H 0 0 0 0 0 0 3.7484 -6.8038 1.3772 H 0 0 0 0 0 0 3.2785 -6.7204 -0.3165 H 0 0 0 0 0 0 6.0902 -6.5898 0.4474 H 0 0 0 0 0 0 3.2819 -10.6848 0.2571 H 0 0 0 0 0 0 1.8352 -11.5800 -1.5659 H 0 0 0 0 0 0 3.9945 -9.1753 -4.4396 H 0 0 0 0 0 0 5.4334 -8.2907 -2.5988 H 0 0 0 0 0 0 2.3859 -11.8822 -4.6600 H 0 0 0 0 0 0 0.9443 -11.2315 -3.8700 H 0 0 0 0 0 0 1.8241 -10.2500 -5.0416 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 19 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 18 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 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 1 0 0 0 24 25 1 0 0 0 24 51 1 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 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02506443 > -5.12242 > 0.000117783 > 1 > 25_R_26_24_53 $$$$ ZINC02520816 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -17.7923 0.9802 1.9517 C 0 0 0 0 0 0 -16.5927 0.1213 2.3978 C 0 0 0 0 0 0 -16.7112 -1.2502 1.6981 C 0 0 0 0 0 0 -16.6729 -0.1198 3.9181 C 0 0 0 0 0 0 -15.2816 0.8550 2.0619 C 0 0 0 0 0 0 -15.0288 2.1254 2.6284 C 0 0 0 0 0 0 -13.8406 2.8238 2.3426 C 0 0 0 0 0 0 -12.8702 2.2761 1.4841 C 0 0 0 0 0 0 -13.1139 1.0047 0.9118 C 0 0 0 0 0 0 -14.3032 0.3059 1.1979 C 0 0 0 0 0 0 -11.7383 3.0290 1.2601 O 0 0 0 0 0 0 -10.7337 2.4990 0.4042 C 0 0 0 0 0 0 -9.5577 3.4465 0.2476 C 0 0 0 0 0 0 -9.7427 4.8410 0.3481 C 0 0 0 0 0 0 -8.6531 5.7149 0.1717 C 0 0 0 0 0 0 -7.3719 5.1987 -0.1041 C 0 0 0 0 0 0 -7.1713 3.8012 -0.1984 C 0 0 0 0 0 0 -8.2747 2.9346 -0.0375 C 0 0 0 0 0 0 -5.8186 3.2296 -0.5089 C 0 0 0 0 0 0 -5.6901 2.1818 -1.1431 O 0 0 0 0 0 0 -4.7730 3.8886 0.0028 N 0 0 0 0 0 0 -3.4772 3.4242 -0.1972 N 0 0 0 0 0 0 -2.3715 3.9467 0.4550 C 0 0 0 0 0 0 -2.4346 4.9632 1.3362 C 0 0 0 0 0 0 -1.1025 3.2582 0.1523 C 0 0 0 0 0 0 -0.7950 2.8675 -1.1697 C 0 0 0 0 0 0 0.4206 2.2197 -1.4632 C 0 0 0 0 0 0 1.3598 1.9550 -0.4418 C 0 0 0 0 0 0 1.0540 2.3458 0.8832 C 0 0 0 0 0 0 -0.1628 2.9945 1.1726 C 0 0 0 0 0 0 2.5775 1.3002 -0.7654 N 0 0 0 0 0 0 3.6810 1.3118 -0.0122 C 0 0 0 0 0 0 4.6560 0.6323 -0.5986 N 0 0 0 0 0 0 4.0799 0.1988 -1.7857 N 0 0 0 0 0 0 2.8430 0.6015 -1.8947 N 0 0 0 0 0 0 -17.7515 1.1845 0.8810 H 0 0 0 0 0 0 -18.7394 0.4790 2.1539 H 0 0 0 0 0 0 -17.8241 1.9412 2.4647 H 0 0 0 0 0 0 -15.9056 -1.9239 1.9928 H 0 0 0 0 0 0 -17.6482 -1.7457 1.9544 H 0 0 0 0 0 0 -16.6916 -1.1516 0.6121 H 0 0 0 0 0 0 -16.6751 0.8122 4.4832 H 0 0 0 0 0 0 -17.5806 -0.6596 4.1895 H 0 0 0 0 0 0 -15.8241 -0.7093 4.2668 H 0 0 0 0 0 0 -15.7483 2.5799 3.2924 H 0 0 0 0 0 0 -13.6695 3.7928 2.7876 H 0 0 0 0 0 0 -12.4037 0.5389 0.2466 H 0 0 0 0 0 0 -14.4378 -0.6587 0.7349 H 0 0 0 0 0 0 -11.1458 2.3110 -0.5884 H 0 0 0 0 0 0 -10.3706 1.5516 0.8060 H 0 0 0 0 0 0 -10.7251 5.2418 0.5546 H 0 0 0 0 0 0 -8.8050 6.7825 0.2407 H 0 0 0 0 0 0 -6.5530 5.8868 -0.2567 H 0 0 0 0 0 0 -8.1308 1.8669 -0.1319 H 0 0 0 0 0 0 -4.8740 4.7165 0.5675 H 0 0 0 0 0 0 -3.4091 2.5643 -0.7346 H 0 0 0 0 0 0 -3.3591 5.4591 1.5870 H 0 0 0 0 0 0 -1.5448 5.3272 1.8294 H 0 0 0 0 0 0 -1.4870 3.0739 -1.9737 H 0 0 0 0 0 0 0.6321 1.9321 -2.4837 H 0 0 0 0 0 0 1.7332 2.1461 1.6978 H 0 0 0 0 0 0 -0.3808 3.2758 2.1927 H 0 0 0 0 0 0 3.7902 1.8107 0.9385 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 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 31 35 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 M END > ZINC02520816 > 19.1036 > 0.000105879 > 1 $$$$ ZINC02531082 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.0317 -1.6548 -2.2225 C 0 0 0 0 0 0 -2.6484 -0.5569 -3.0632 C 0 0 0 0 0 0 -4.0483 -0.4683 -3.1953 C 0 0 0 0 0 0 -4.6228 0.5757 -3.9465 C 0 0 0 0 0 0 -3.8068 1.5436 -4.5760 C 0 0 0 0 0 0 -2.4008 1.4299 -4.4599 C 0 0 0 0 0 0 -1.8265 0.3911 -3.7035 C 0 0 0 0 0 0 -4.4453 2.6888 -5.2858 C 0 0 0 0 0 0 -5.6553 2.9258 -5.2297 O 0 0 0 0 0 0 -3.5542 3.4779 -5.9289 O 0 0 0 0 0 0 -3.9051 4.7693 -6.2473 C 0 0 0 0 0 0 -4.5659 5.0014 -7.4699 C 0 0 0 0 0 0 -4.9723 6.2970 -7.8229 C 0 0 0 0 0 0 -4.7099 7.3784 -6.9620 C 0 0 0 0 0 0 -5.1410 8.6675 -7.3382 C 0 0 0 0 0 0 -4.8864 9.7722 -6.5073 C 0 0 0 0 0 0 -4.1941 9.5905 -5.2982 C 0 0 0 0 0 0 -3.7609 8.3061 -4.9175 C 0 0 0 0 0 0 -4.0157 7.1741 -5.7375 C 0 0 0 0 0 0 -3.5921 5.8585 -5.3818 C 0 0 0 0 0 0 -2.8646 5.6106 -4.1160 C 0 0 0 0 0 0 -1.8300 4.8505 -4.0640 N 0 0 0 0 0 0 -1.3158 4.5694 -2.8444 N 0 0 0 0 0 0 -0.2470 3.7810 -2.6524 C 0 0 0 0 0 0 0.4334 3.3168 -3.5651 O 0 0 0 0 0 0 0.0955 3.4318 -1.2099 C 0 0 0 0 0 0 -0.6918 2.3111 -0.6929 N 0 0 2 0 0 0 -1.7635 2.5516 0.6110 S 0 0 0 0 0 0 -2.2378 1.2221 1.0148 O 0 0 0 0 0 0 -1.0827 3.4413 1.5624 O 0 0 0 0 0 0 -3.1042 3.4525 -0.1605 C 0 0 0 0 0 0 -3.3119 4.8125 0.1441 C 0 0 0 0 0 0 -4.3365 5.5255 -0.5113 C 0 0 0 0 0 0 -5.1481 4.8766 -1.4669 C 0 0 0 0 0 0 -4.9407 3.5116 -1.7556 C 0 0 0 0 0 0 -3.9122 2.7996 -1.1083 C 0 0 0 0 0 0 -6.2421 5.6386 -2.1866 C 0 0 0 0 0 0 -1.0250 -1.8927 -2.5671 H 0 0 0 0 0 0 -1.9734 -1.3388 -1.1802 H 0 0 0 0 0 0 -2.6290 -2.5655 -2.2732 H 0 0 0 0 0 0 -4.6877 -1.1904 -2.7079 H 0 0 0 0 0 0 -5.6993 0.6425 -4.0204 H 0 0 0 0 0 0 -1.7411 2.1546 -4.9177 H 0 0 0 0 0 0 -0.7508 0.3419 -3.6087 H 0 0 0 0 0 0 -4.7822 4.1739 -8.1299 H 0 0 0 0 0 0 -5.4923 6.4534 -8.7570 H 0 0 0 0 0 0 -5.6684 8.8168 -8.2696 H 0 0 0 0 0 0 -5.2169 10.7584 -6.8008 H 0 0 0 0 0 0 -3.9901 10.4401 -4.6622 H 0 0 0 0 0 0 -3.2239 8.2226 -3.9853 H 0 0 0 0 0 0 -3.2368 6.0935 -3.2121 H 0 0 0 0 0 0 -1.8486 4.8941 -2.0523 H 0 0 0 0 0 0 -0.0321 4.3138 -0.5816 H 0 0 0 0 0 0 1.1529 3.1714 -1.1554 H 0 0 0 0 0 0 -0.1617 1.4492 -0.5870 H 0 0 0 0 0 0 -2.6865 5.2998 0.8786 H 0 0 0 0 0 0 -4.4991 6.5677 -0.2746 H 0 0 0 0 0 0 -5.5646 3.0053 -2.4788 H 0 0 0 0 0 0 -3.7298 1.7586 -1.3363 H 0 0 0 0 0 0 -7.1839 5.5477 -1.6449 H 0 0 0 0 0 0 -5.9945 6.6970 -2.2722 H 0 0 0 0 0 0 -6.3885 5.2469 -3.1945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 19 2 0 0 0 14 15 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 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC02531082 > 0.57113 > 7.69566e-05 > 1 > 27_R_28_26_55 $$$$ ZINC02531824 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.7107 -0.9632 0.4148 C 0 0 0 0 0 0 2.9271 -1.6739 1.5185 C 0 0 0 0 0 0 3.4164 -1.2253 2.7754 O 0 0 0 0 0 0 2.7370 -1.6059 3.9117 C 0 0 0 0 0 0 3.1615 -1.0401 5.1293 C 0 0 0 0 0 0 2.4984 -1.3397 6.3355 C 0 0 0 0 0 0 1.3953 -2.2219 6.3489 C 0 0 0 0 0 0 0.9833 -2.8098 5.1298 C 0 0 0 0 0 0 1.6434 -2.5046 3.9242 C 0 0 0 0 0 0 0.6673 -2.4697 7.6274 C 0 0 0 0 0 0 0.9047 -1.8566 8.6709 O 0 0 0 0 0 0 -0.3224 -3.3852 7.5013 O 0 0 0 0 0 0 -1.3253 -3.4369 8.4421 C 0 0 0 0 0 0 -1.1860 -4.3523 9.5032 C 0 0 0 0 0 0 -2.1721 -4.4444 10.4968 C 0 0 0 0 0 0 -3.3184 -3.6316 10.4312 C 0 0 0 0 0 0 -4.2899 -3.7437 11.4476 C 0 0 0 0 0 0 -5.4536 -2.9564 11.4077 C 0 0 0 0 0 0 -5.6506 -2.0568 10.3466 C 0 0 0 0 0 0 -4.6840 -1.9403 9.3295 C 0 0 0 0 0 0 -3.4961 -2.7193 9.3544 C 0 0 0 0 0 0 -2.4963 -2.6267 8.3397 C 0 0 0 0 0 0 -2.6470 -1.6835 7.2060 C 0 0 0 0 0 0 -2.3702 -2.0296 5.9994 N 0 0 0 0 0 0 -2.3737 -1.0736 5.0414 N 0 0 0 0 0 0 -2.0221 -1.3120 3.7687 C 0 0 0 0 0 0 -1.8402 -2.4401 3.3084 O 0 0 0 0 0 0 -1.8114 -0.1045 2.8644 C 0 0 0 0 0 0 -0.7586 -0.3407 1.8818 N 0 0 2 0 0 0 -0.4396 0.8655 0.7210 S 0 0 0 0 0 0 -1.7393 1.4184 0.3137 O 0 0 0 0 0 0 0.4770 0.2736 -0.2615 O 0 0 0 0 0 0 0.4396 2.1114 1.6628 C 0 0 0 0 0 0 0.1288 3.4730 1.4811 C 0 0 0 0 0 0 0.8019 4.4496 2.2437 C 0 0 0 0 0 0 1.7759 4.0596 3.1862 C 0 0 0 0 0 0 2.0780 2.6947 3.3703 C 0 0 0 0 0 0 1.4060 1.7183 2.6089 C 0 0 0 0 0 0 3.3627 -1.2753 -0.5700 H 0 0 0 0 0 0 3.5830 0.1173 0.4835 H 0 0 0 0 0 0 4.7758 -1.1839 0.4842 H 0 0 0 0 0 0 3.0502 -2.7542 1.4299 H 0 0 0 0 0 0 1.8672 -1.4428 1.4080 H 0 0 0 0 0 0 3.9982 -0.3571 5.1330 H 0 0 0 0 0 0 2.8344 -0.8766 7.2528 H 0 0 0 0 0 0 0.1326 -3.4767 5.0908 H 0 0 0 0 0 0 1.2743 -2.9647 3.0199 H 0 0 0 0 0 0 -0.3062 -4.9764 9.5630 H 0 0 0 0 0 0 -2.0412 -5.1429 11.3107 H 0 0 0 0 0 0 -4.1490 -4.4378 12.2638 H 0 0 0 0 0 0 -6.1960 -3.0470 12.1877 H 0 0 0 0 0 0 -6.5482 -1.4561 10.3103 H 0 0 0 0 0 0 -4.8892 -1.2427 8.5323 H 0 0 0 0 0 0 -2.9916 -0.6720 7.4245 H 0 0 0 0 0 0 -2.5257 -0.1278 5.3553 H 0 0 0 0 0 0 -1.5600 0.7777 3.4533 H 0 0 0 0 0 0 -2.7483 0.1019 2.3453 H 0 0 0 0 0 0 -0.8988 -1.2465 1.4330 H 0 0 0 0 0 0 -0.6211 3.7572 0.7568 H 0 0 0 0 0 0 0.5723 5.4963 2.1042 H 0 0 0 0 0 0 2.2939 4.8090 3.7683 H 0 0 0 0 0 0 2.8248 2.3935 4.0913 H 0 0 0 0 0 0 1.6265 0.6702 2.7419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC02531824 > 4.66901 > 7.0537e-05 > 1 > 29_R_30_28_58 $$$$ ZINC02562277 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 2.5028 -2.8874 3.5691 C 0 0 0 0 0 0 1.6725 -1.6890 3.1582 C 0 0 0 0 0 0 1.6649 -0.5268 3.9596 C 0 0 0 0 0 0 0.8934 0.5888 3.5773 C 0 0 0 0 0 0 0.1294 0.5352 2.3967 C 0 0 0 0 0 0 0.1296 -0.6214 1.5925 C 0 0 0 0 0 0 0.9032 -1.7351 1.9755 C 0 0 0 0 0 0 -0.8234 1.9699 1.9034 S 0 0 0 0 0 0 -1.3748 2.6193 3.0995 O 0 0 0 0 0 0 -1.6957 1.6080 0.7767 O 0 0 0 0 0 0 0.3762 3.0233 1.2929 N 0 0 1 0 0 0 1.0288 2.6491 0.0401 C 0 0 2 0 0 0 1.0212 1.5618 -0.0060 H 0 0 0 0 0 0 2.5052 3.0392 0.0301 C 0 0 0 0 0 0 2.9445 4.2594 0.5920 C 0 0 0 0 0 0 4.3081 4.6089 0.5570 C 0 0 0 0 0 0 5.2436 3.7397 -0.0355 C 0 0 0 0 0 0 4.8152 2.5190 -0.5905 C 0 0 0 0 0 0 3.4517 2.1692 -0.5561 C 0 0 0 0 0 0 0.2211 3.1981 -1.1711 C 0 0 1 0 0 0 -0.7610 2.7290 -1.1704 H 0 0 0 0 0 0 -0.0528 4.6990 -1.1060 C 0 0 0 0 0 0 0.8798 5.6364 -1.6050 C 0 0 0 0 0 0 0.6164 7.0170 -1.5195 C 0 0 0 0 0 0 -0.5830 7.4712 -0.9391 C 0 0 0 0 0 0 -1.5205 6.5437 -0.4468 C 0 0 0 0 0 0 -1.2575 5.1631 -0.5317 C 0 0 0 0 0 0 0.8699 2.8178 -2.4241 N 0 0 2 0 0 0 0.4417 1.3116 -3.1093 S 0 0 0 0 0 0 1.2951 1.1370 -4.2915 O 0 0 0 0 0 0 0.4547 0.3221 -2.0220 O 0 0 0 0 0 0 -1.2482 1.5871 -3.6364 C 0 0 0 0 0 0 -2.3163 1.0644 -2.8811 C 0 0 0 0 0 0 -3.6424 1.3089 -3.2895 C 0 0 0 0 0 0 -3.8960 2.0736 -4.4487 C 0 0 0 0 0 0 -2.8199 2.5918 -5.2012 C 0 0 0 0 0 0 -1.4928 2.3501 -4.7933 C 0 0 0 0 0 0 -5.3223 2.3348 -4.8871 C 0 0 0 0 0 0 1.9166 -3.5513 4.2050 H 0 0 0 0 0 0 2.8331 -3.4511 2.6960 H 0 0 0 0 0 0 3.3897 -2.5764 4.1220 H 0 0 0 0 0 0 2.2505 -0.4843 4.8670 H 0 0 0 0 0 0 0.8827 1.4877 4.1768 H 0 0 0 0 0 0 -0.4537 -0.6470 0.6829 H 0 0 0 0 0 0 0.9045 -2.6207 1.3558 H 0 0 0 0 0 0 -0.0640 3.9351 1.1773 H 0 0 0 0 0 0 2.2359 4.9373 1.0461 H 0 0 0 0 0 0 4.6359 5.5448 0.9862 H 0 0 0 0 0 0 6.2901 4.0076 -0.0607 H 0 0 0 0 0 0 5.5336 1.8488 -1.0405 H 0 0 0 0 0 0 3.1375 1.2251 -0.9812 H 0 0 0 0 0 0 1.8062 5.3009 -2.0491 H 0 0 0 0 0 0 1.3357 7.7276 -1.9007 H 0 0 0 0 0 0 -0.7854 8.5307 -0.8752 H 0 0 0 0 0 0 -2.4440 6.8916 -0.0061 H 0 0 0 0 0 0 -1.9898 4.4615 -0.1545 H 0 0 0 0 0 0 1.8789 2.8006 -2.2824 H 0 0 0 0 0 0 -2.1158 0.4880 -1.9891 H 0 0 0 0 0 0 -4.4608 0.9096 -2.7073 H 0 0 0 0 0 0 -3.0060 3.1774 -6.0903 H 0 0 0 0 0 0 -0.6589 2.7457 -5.3551 H 0 0 0 0 0 0 -5.6571 1.5502 -5.5661 H 0 0 0 0 0 0 -5.9960 2.3578 -4.0299 H 0 0 0 0 0 0 -5.4029 3.2925 -5.4021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 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 46 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 19 2 0 0 0 14 15 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 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 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 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC02562277 > 12_R_11_20_14_13 > 20_R_28_12_22_21 > -48.8906 > 8.19158e-05 > 1 > 11_R_8_12_46 > 12_R_11_20_14_13 > 20_R_28_12_22_21 > 28_R_29_20_57 $$$$ ZINC02581695 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.3425 1.5005 -2.3843 C 0 0 0 0 0 0 -0.4140 1.2967 -1.2003 O 0 0 0 0 0 0 -1.5289 0.4908 -1.2727 C 0 0 0 0 0 0 -1.9563 -0.1790 -2.4452 C 0 0 0 0 0 0 -3.1116 -0.9848 -2.4243 C 0 0 0 0 0 0 -3.8652 -1.1373 -1.2427 C 0 0 0 0 0 0 -3.4339 -0.4749 -0.0735 C 0 0 0 0 0 0 -2.2797 0.3311 -0.0925 C 0 0 0 0 0 0 -5.0606 -1.9989 -1.2748 C 0 0 0 0 0 0 -6.2869 -1.8121 -0.7364 C 0 0 0 0 0 0 -6.7988 -0.6290 -0.0652 C 0 0 0 0 0 0 -6.2505 0.4484 0.1676 O 0 0 0 0 0 0 -8.0633 -0.9622 0.2447 N 0 0 0 0 0 0 -8.2945 -2.2608 -0.2123 C 0 0 0 0 0 0 -7.2744 -2.7736 -0.8043 N 0 0 0 0 0 0 -9.9282 -2.9807 0.1495 S 0 0 0 0 0 0 -9.7315 -4.6258 -0.6022 C 0 0 0 0 0 0 -10.9665 -5.5190 -0.4969 C 0 0 0 0 0 0 -11.1622 -6.3602 -1.3699 O 0 0 0 0 0 0 -11.7669 -5.3218 0.5670 N 0 0 0 0 0 0 -12.9696 -5.9844 0.9342 C 0 0 0 0 0 0 -13.3609 -7.2469 0.4289 C 0 0 0 0 0 0 -14.5624 -7.8453 0.8571 C 0 0 0 0 0 0 -15.3938 -7.1999 1.8027 C 0 0 0 0 0 0 -14.9930 -5.9449 2.3121 C 0 0 0 0 0 0 -13.7922 -5.3456 1.8851 C 0 0 0 0 0 0 -16.6730 -7.8062 2.2754 C 0 0 0 0 0 0 -17.4158 -7.2693 3.0991 O 0 0 0 0 0 0 -16.9321 -8.9992 1.7107 O 0 0 0 0 0 0 -18.1162 -9.6910 2.0659 C 0 0 0 0 0 0 -9.0048 -0.0646 0.8364 C 0 0 0 0 0 0 -10.2178 0.2532 0.1828 C 0 0 0 0 0 0 -11.1405 1.1362 0.7760 C 0 0 0 0 0 0 -10.8638 1.7254 2.0341 C 0 0 0 0 0 0 -9.6487 1.4158 2.6748 C 0 0 0 0 0 0 -8.7237 0.5342 2.0846 C 0 0 0 0 0 0 -11.7088 2.5955 2.6869 O 0 0 0 0 0 0 -12.9199 2.9634 2.0435 C 0 0 0 0 0 0 1.1760 2.1686 -2.1679 H 0 0 0 0 0 0 0.7593 0.5638 -2.7569 H 0 0 0 0 0 0 -0.2587 1.9662 -3.1663 H 0 0 0 0 0 0 -1.4161 -0.0911 -3.3747 H 0 0 0 0 0 0 -3.4220 -1.4853 -3.3299 H 0 0 0 0 0 0 -3.9816 -0.5804 0.8508 H 0 0 0 0 0 0 -1.9665 0.8355 0.8096 H 0 0 0 0 0 0 -4.8900 -2.9541 -1.7496 H 0 0 0 0 0 0 -9.4780 -4.5022 -1.6560 H 0 0 0 0 0 0 -8.8912 -5.1383 -0.1335 H 0 0 0 0 0 0 -11.5020 -4.5449 1.1525 H 0 0 0 0 0 0 -12.7538 -7.7832 -0.2849 H 0 0 0 0 0 0 -14.8327 -8.8083 0.4483 H 0 0 0 0 0 0 -15.6107 -5.4339 3.0377 H 0 0 0 0 0 0 -13.5158 -4.3847 2.2944 H 0 0 0 0 0 0 -18.9997 -9.1005 1.8196 H 0 0 0 0 0 0 -18.1735 -10.6336 1.5220 H 0 0 0 0 0 0 -18.1317 -9.9116 3.1340 H 0 0 0 0 0 0 -10.4486 -0.1727 -0.7829 H 0 0 0 0 0 0 -12.0538 1.3488 0.2423 H 0 0 0 0 0 0 -9.4222 1.8670 3.6298 H 0 0 0 0 0 0 -7.7950 0.3251 2.5964 H 0 0 0 0 0 0 -13.4634 3.6662 2.6749 H 0 0 0 0 0 0 -12.7305 3.4565 1.0890 H 0 0 0 0 0 0 -13.5646 2.0983 1.8829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 46 1 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 1 0 0 0 13 31 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 47 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 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC02581695 > 44.1539 > 0.000109343 > 1 $$$$ ZINC02590886 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 -1.9904 5.2217 -2.9824 C 0 0 0 0 0 0 -3.3170 5.6649 -3.5774 C 0 0 0 0 0 0 -4.4975 5.4611 -2.8254 C 0 0 0 0 0 0 -5.7497 5.8553 -3.3353 C 0 0 0 0 0 0 -5.8137 6.4568 -4.6072 C 0 0 0 0 0 0 -4.6525 6.6844 -5.3684 C 0 0 0 0 0 0 -3.4022 6.2845 -4.8551 C 0 0 0 0 0 0 -1.9568 6.5554 -5.8993 S 0 0 0 0 0 0 -0.8585 7.1023 -5.0921 O 0 0 0 0 0 0 -2.3855 7.2269 -7.1348 O 0 0 0 0 0 0 -1.5054 4.9657 -6.3379 N 0 0 1 0 0 0 -2.3602 4.2341 -7.2649 C 0 0 0 0 0 0 -1.6188 2.9714 -7.7091 C 0 0 1 0 0 0 -1.4486 2.3074 -6.8587 H 0 0 0 0 0 0 -2.2864 2.2046 -8.8483 C 0 0 0 0 0 0 -1.1182 1.5505 -9.5759 C 0 0 0 0 0 0 0.1256 2.1977 -8.9602 C 0 0 0 0 0 0 -0.3663 3.3346 -8.2664 O 0 0 0 0 0 0 -7.1191 6.8673 -5.1480 C 0 0 0 0 0 0 -7.6963 6.3468 -6.4156 C 0 0 0 0 0 0 -7.0457 5.3426 -7.1718 C 0 0 0 0 0 0 -7.6160 4.8639 -8.3670 C 0 0 0 0 0 0 -8.8464 5.3775 -8.8152 C 0 0 0 0 0 0 -9.5101 6.3664 -8.0649 C 0 0 0 0 0 0 -8.9432 6.8543 -6.8642 C 0 0 0 0 0 0 -9.6347 7.8919 -6.0324 C 0 0 0 0 0 0 -10.7557 8.3996 -6.4373 N 0 0 0 0 0 0 -11.3592 9.3674 -5.6249 C 0 0 0 0 0 0 -11.0514 10.7251 -5.8573 C 0 0 0 0 0 0 -11.6168 11.7362 -5.0597 C 0 0 0 0 0 0 -12.5043 11.3995 -4.0221 C 0 0 0 0 0 0 -12.8354 10.0503 -3.7848 C 0 0 0 0 0 0 -12.2702 9.0247 -4.5886 C 0 0 0 0 0 0 -12.6287 7.6798 -4.3326 C 0 0 0 0 0 0 -13.5245 7.3607 -3.2941 C 0 0 0 0 0 0 -14.0752 8.3828 -2.4994 C 0 0 0 0 0 0 -13.7320 9.7253 -2.7455 C 0 0 0 0 0 0 -8.9737 8.2036 -4.8411 N 0 0 0 0 0 0 -9.4358 8.8758 -4.2426 H 0 0 0 0 0 0 -7.7789 7.7285 -4.4393 N 0 0 0 0 0 0 -1.3695 6.0873 -2.7493 H 0 0 0 0 0 0 -2.1344 4.6605 -2.0590 H 0 0 0 0 0 0 -1.4426 4.5805 -3.6723 H 0 0 0 0 0 0 -4.4494 5.0015 -1.8484 H 0 0 0 0 0 0 -6.6488 5.6991 -2.7550 H 0 0 0 0 0 0 -4.7141 7.1590 -6.3373 H 0 0 0 0 0 0 -0.5518 4.9772 -6.7029 H 0 0 0 0 0 0 -2.5763 4.8649 -8.1289 H 0 0 0 0 0 0 -3.3087 3.9910 -6.7855 H 0 0 0 0 0 0 -2.7942 2.8931 -9.5252 H 0 0 0 0 0 0 -3.0213 1.4838 -8.4889 H 0 0 0 0 0 0 -1.1026 0.4689 -9.4373 H 0 0 0 0 0 0 -1.1749 1.7496 -10.6467 H 0 0 0 0 0 0 0.5998 1.5201 -8.2483 H 0 0 0 0 0 0 0.8682 2.4788 -9.7076 H 0 0 0 0 0 0 -6.1067 4.9242 -6.8433 H 0 0 0 0 0 0 -7.1109 4.0999 -8.9403 H 0 0 0 0 0 0 -9.2864 5.0112 -9.7318 H 0 0 0 0 0 0 -10.4589 6.7484 -8.4145 H 0 0 0 0 0 0 -10.3716 10.9934 -6.6536 H 0 0 0 0 0 0 -11.3707 12.7712 -5.2467 H 0 0 0 0 0 0 -12.9350 12.1823 -3.4149 H 0 0 0 0 0 0 -12.2221 6.8805 -4.9344 H 0 0 0 0 0 0 -13.7904 6.3299 -3.1105 H 0 0 0 0 0 0 -14.7639 8.1378 -1.7039 H 0 0 0 0 0 0 -14.1629 10.5044 -2.1337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 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 45 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 46 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 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 19 40 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M END > ZINC02590886 > 13_R_18_12_15_14 > 35.1189 > 6.4315e-05 > 1 > 11_R_8_12_47 > 13_R_18_12_15_14 $$$$ ZINC02590888 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 10.8364 7.9471 -5.1451 C 0 0 0 0 0 0 9.7529 7.5000 -4.1785 C 0 0 0 0 0 0 9.6019 6.1142 -3.9374 C 0 0 0 0 0 0 8.5875 5.6399 -3.0839 C 0 0 0 0 0 0 7.7298 6.5666 -2.4618 C 0 0 0 0 0 0 7.8714 7.9504 -2.6680 C 0 0 0 0 0 0 8.8813 8.4209 -3.5306 C 0 0 0 0 0 0 8.9563 10.2075 -3.7884 S 0 0 0 0 0 0 8.2027 10.8750 -2.7165 O 0 0 0 0 0 0 10.3364 10.6137 -4.0861 O 0 0 0 0 0 0 8.0554 10.4192 -5.2298 N 0 0 2 0 0 0 6.6125 10.1926 -5.1845 C 0 0 0 0 0 0 6.2465 9.1042 -6.2002 C 0 0 2 0 0 0 6.3448 9.4935 -7.2151 H 0 0 0 0 0 0 4.8487 8.5148 -6.0176 C 0 0 0 0 0 0 5.0301 7.1161 -6.5639 C 0 0 0 0 0 0 6.4287 6.7744 -6.0645 C 0 0 0 0 0 0 7.1485 8.0046 -6.0844 O 0 0 0 0 0 0 6.6243 6.0778 -1.6263 C 0 0 0 0 0 0 6.8034 5.2828 -0.3844 C 0 0 0 0 0 0 8.0881 4.9998 0.1365 C 0 0 0 0 0 0 8.2302 4.2463 1.3176 C 0 0 0 0 0 0 7.0904 3.7736 1.9933 C 0 0 0 0 0 0 5.8066 4.0593 1.4911 C 0 0 0 0 0 0 5.6549 4.8148 0.3051 C 0 0 0 0 0 0 4.3025 5.1542 -0.2454 C 0 0 0 0 0 0 3.2367 4.6971 0.3322 N 0 0 0 0 0 0 1.9990 5.0591 -0.2142 C 0 0 0 0 0 0 1.3377 6.1857 0.3199 C 0 0 0 0 0 0 0.1022 6.6079 -0.2029 C 0 0 0 0 0 0 -0.4902 5.9019 -1.2650 C 0 0 0 0 0 0 0.1476 4.7653 -1.8012 C 0 0 0 0 0 0 1.3935 4.3310 -1.2751 C 0 0 0 0 0 0 2.0039 3.1795 -1.8269 C 0 0 0 0 0 0 1.3931 2.4800 -2.8853 C 0 0 0 0 0 0 0.1622 2.9212 -3.4042 C 0 0 0 0 0 0 -0.4600 4.0611 -2.8617 C 0 0 0 0 0 0 4.3344 5.9716 -1.3787 N 0 0 0 0 0 0 3.4330 6.2277 -1.7593 H 0 0 0 0 0 0 5.4340 6.3858 -2.0372 N 0 0 0 0 0 0 10.4379 8.6424 -5.8839 H 0 0 0 0 0 0 11.6482 8.4380 -4.6073 H 0 0 0 0 0 0 11.2605 7.1026 -5.6884 H 0 0 0 0 0 0 10.2541 5.4031 -4.4240 H 0 0 0 0 0 0 8.4609 4.5776 -2.9272 H 0 0 0 0 0 0 7.1984 8.6488 -2.1915 H 0 0 0 0 0 0 8.4791 9.8524 -5.9631 H 0 0 0 0 0 0 6.3149 9.8929 -4.1792 H 0 0 0 0 0 0 6.0901 11.1245 -5.4016 H 0 0 0 0 0 0 4.5841 8.4627 -4.9601 H 0 0 0 0 0 0 4.0759 9.0834 -6.5356 H 0 0 0 0 0 0 4.2716 6.4145 -6.2151 H 0 0 0 0 0 0 5.0123 7.1294 -7.6546 H 0 0 0 0 0 0 6.3822 6.4108 -5.0377 H 0 0 0 0 0 0 6.9191 6.0122 -6.6705 H 0 0 0 0 0 0 8.9772 5.3618 -0.3583 H 0 0 0 0 0 0 9.2153 4.0346 1.7083 H 0 0 0 0 0 0 7.1981 3.1976 2.9013 H 0 0 0 0 0 0 4.9375 3.6992 2.0234 H 0 0 0 0 0 0 1.7848 6.7337 1.1372 H 0 0 0 0 0 0 -0.3922 7.4730 0.2143 H 0 0 0 0 0 0 -1.4401 6.2321 -1.6595 H 0 0 0 0 0 0 2.9453 2.8193 -1.4388 H 0 0 0 0 0 0 1.8695 1.6013 -3.2953 H 0 0 0 0 0 0 -0.3078 2.3825 -4.2141 H 0 0 0 0 0 0 -1.4081 4.3897 -3.2618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 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 45 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 46 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 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 19 40 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M END > ZINC02590888 > 13_S_18_12_15_14 > 31.0476 > 7.87731e-05 > 1 > 11_S_8_12_47 > 13_S_18_12_15_14 $$$$ ZINC02609412 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 2.3387 -4.4584 -0.6222 C 0 0 0 0 0 0 2.4096 -2.9265 -0.4737 C 0 0 0 0 0 0 1.1689 -2.2150 0.1467 C 0 0 0 0 0 0 0.9278 -2.7678 1.5688 C 0 0 0 0 0 0 -0.0690 -2.4994 -0.7325 C 0 0 0 0 0 0 1.3669 -0.6856 0.2394 C 0 0 0 0 0 0 0.3361 0.1197 0.7795 C 0 0 0 0 0 0 0.4786 1.5162 0.8810 C 0 0 0 0 0 0 1.6534 2.1552 0.4472 C 0 0 0 0 0 0 2.6921 1.3619 -0.0946 C 0 0 0 0 0 0 2.5491 -0.0360 -0.1960 C 0 0 0 0 0 0 1.7072 3.5253 0.5835 O 0 0 0 0 0 0 2.8772 4.2000 0.1481 C 0 0 0 0 0 0 2.6919 5.6992 0.4019 C 0 0 0 0 0 0 3.8992 6.5318 -0.0653 C 0 0 0 0 0 0 3.6997 8.0306 0.1675 C 0 0 0 0 0 0 3.1997 8.4190 1.2203 O 0 0 0 0 0 0 4.1237 8.8443 -0.8149 N 0 0 0 0 0 0 4.0569 10.2618 -0.8816 C 0 0 0 0 0 0 4.9916 10.9196 -1.7119 C 0 0 0 0 0 0 4.9707 12.3230 -1.8365 C 0 0 0 0 0 0 4.0047 13.0711 -1.1378 C 0 0 0 0 0 0 3.0542 12.4280 -0.3241 C 0 0 0 0 0 0 3.0778 11.0248 -0.1973 C 0 0 0 0 0 0 3.9780 14.8577 -1.2774 S 0 0 0 0 0 0 4.9805 15.3063 -2.2568 O 0 0 0 0 0 0 2.5785 15.2997 -1.3802 O 0 0 0 0 0 0 4.5035 15.4254 0.2624 N 0 0 0 0 0 0 5.5066 14.9621 1.0723 C 0 0 0 0 0 0 6.2894 13.9802 0.6498 N 0 0 0 0 0 0 7.2539 13.5616 1.4824 C 0 0 0 0 0 0 7.4287 14.1306 2.7473 C 0 0 0 0 0 0 6.5435 15.1575 3.0887 C 0 0 0 0 0 0 5.5818 15.5687 2.2471 N 0 0 0 0 0 0 1.5252 -4.7727 -1.2746 H 0 0 0 0 0 0 3.2610 -4.8348 -1.0652 H 0 0 0 0 0 0 2.2224 -4.9612 0.3370 H 0 0 0 0 0 0 2.6006 -2.5152 -1.4659 H 0 0 0 0 0 0 3.2909 -2.7018 0.1289 H 0 0 0 0 0 0 0.0682 -2.3036 2.0510 H 0 0 0 0 0 0 0.7308 -3.8389 1.5662 H 0 0 0 0 0 0 1.7922 -2.5910 2.2097 H 0 0 0 0 0 0 0.0782 -2.1295 -1.7478 H 0 0 0 0 0 0 -0.2926 -3.5633 -0.7966 H 0 0 0 0 0 0 -0.9688 -2.0244 -0.3431 H 0 0 0 0 0 0 -0.5835 -0.3266 1.1256 H 0 0 0 0 0 0 -0.3238 2.1072 1.2977 H 0 0 0 0 0 0 3.6143 1.8010 -0.4413 H 0 0 0 0 0 0 3.3763 -0.5841 -0.6173 H 0 0 0 0 0 0 3.7489 3.8370 0.6951 H 0 0 0 0 0 0 3.0392 4.0210 -0.9161 H 0 0 0 0 0 0 1.7898 6.0419 -0.1071 H 0 0 0 0 0 0 2.5191 5.8603 1.4674 H 0 0 0 0 0 0 4.7937 6.2225 0.4761 H 0 0 0 0 0 0 4.0859 6.3417 -1.1227 H 0 0 0 0 0 0 4.5962 8.3921 -1.5804 H 0 0 0 0 0 0 5.7417 10.3593 -2.2504 H 0 0 0 0 0 0 5.6949 12.8346 -2.4537 H 0 0 0 0 0 0 2.3123 13.0159 0.1963 H 0 0 0 0 0 0 2.3317 10.5521 0.4250 H 0 0 0 0 0 0 3.9727 16.1784 0.6579 H 0 0 0 0 0 0 7.8908 12.7617 1.1348 H 0 0 0 0 0 0 8.2026 13.7962 3.4219 H 0 0 0 0 0 0 6.6048 15.6536 4.0460 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 15 55 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 24 60 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 61 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 62 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 M END > ZINC02609412 > -131.457 > 8.32078e-05 > 1 $$$$ ZINC02609659 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 7.7818 11.8336 1.9565 C 0 0 0 0 0 0 6.4294 11.4409 1.3865 C 0 0 0 0 0 0 6.0537 10.0808 1.4297 C 0 0 0 0 0 0 4.8169 9.6420 0.9217 C 0 0 0 0 0 0 3.9388 10.5966 0.3580 C 0 0 0 0 0 0 4.3038 11.9545 0.3100 C 0 0 0 0 0 0 5.5452 12.3957 0.8192 C 0 0 0 0 0 0 5.8869 13.8850 0.7398 C 0 0 0 0 0 0 5.9653 14.3652 -0.7176 C 0 0 0 0 0 0 4.9026 14.7304 1.5626 C 0 0 0 0 0 0 4.5479 8.2935 1.0125 O 0 0 0 0 0 0 3.3126 7.8173 0.5015 C 0 0 0 0 0 0 3.2544 6.3016 0.7151 C 0 0 0 0 0 0 1.9617 5.6760 0.1619 C 0 0 0 0 0 0 1.9178 4.1598 0.3600 C 0 0 0 0 0 0 2.2580 3.6820 1.4392 O 0 0 0 0 0 0 1.4730 3.4394 -0.6844 N 0 0 0 0 0 0 1.3308 2.0302 -0.8018 C 0 0 0 0 0 0 2.0629 1.1036 -0.0172 C 0 0 0 0 0 0 1.8838 -0.2818 -0.2021 C 0 0 0 0 0 0 0.9793 -0.7455 -1.1743 C 0 0 0 0 0 0 0.2588 0.1637 -1.9710 C 0 0 0 0 0 0 0.4387 1.5489 -1.7861 C 0 0 0 0 0 0 0.7541 -2.5103 -1.3945 S 0 0 0 0 0 0 -0.1367 -2.7717 -2.5350 O 0 0 0 0 0 0 2.0597 -3.1772 -1.2856 O 0 0 0 0 0 0 -0.1047 -3.0229 0.0034 N 0 0 0 0 0 0 -1.3090 -2.4897 0.4281 C 0 0 0 0 0 0 -1.8374 -1.3219 0.0555 N 0 0 0 0 0 0 -3.0585 -1.0620 0.6809 C 0 0 0 0 0 0 -3.4463 -2.0519 1.5477 C 0 0 0 0 0 0 -2.2874 -3.3519 1.6073 S 0 0 0 0 0 0 8.4049 12.2867 1.1851 H 0 0 0 0 0 0 7.6601 12.5433 2.7751 H 0 0 0 0 0 0 8.3173 10.9680 2.3472 H 0 0 0 0 0 0 6.7212 9.3487 1.8603 H 0 0 0 0 0 0 2.9786 10.3153 -0.0445 H 0 0 0 0 0 0 3.6159 12.6640 -0.1249 H 0 0 0 0 0 0 6.8706 14.0601 1.1702 H 0 0 0 0 0 0 5.0078 14.2705 -1.2295 H 0 0 0 0 0 0 6.2649 15.4121 -0.7706 H 0 0 0 0 0 0 6.6991 13.7846 -1.2775 H 0 0 0 0 0 0 3.8843 14.6561 1.1810 H 0 0 0 0 0 0 4.8903 14.4063 2.6038 H 0 0 0 0 0 0 5.1832 15.7838 1.5497 H 0 0 0 0 0 0 3.2343 8.0453 -0.5627 H 0 0 0 0 0 0 2.4795 8.2962 1.0186 H 0 0 0 0 0 0 3.3433 6.0895 1.7820 H 0 0 0 0 0 0 4.1200 5.8375 0.2402 H 0 0 0 0 0 0 1.8632 5.9171 -0.8970 H 0 0 0 0 0 0 1.0967 6.1066 0.6672 H 0 0 0 0 0 0 1.1533 3.9762 -1.4738 H 0 0 0 0 0 0 2.7723 1.4326 0.7279 H 0 0 0 0 0 0 2.4362 -0.9935 0.3938 H 0 0 0 0 0 0 -0.4342 -0.2103 -2.7107 H 0 0 0 0 0 0 -0.1256 2.2341 -2.4015 H 0 0 0 0 0 0 0.1325 -3.9419 0.3331 H 0 0 0 0 0 0 -3.5825 -0.1451 0.4509 H 0 0 0 0 0 0 -4.3393 -2.0945 2.1524 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 11 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 1 0 0 0 8 10 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 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 13 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 14 51 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 56 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 57 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 M END > ZINC02609659 > -36.0549 > 0.000113822 > 1 $$$$ ZINC02609662 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 5.8748 14.7368 5.3357 C 0 0 0 0 0 0 5.8248 13.4077 6.0701 C 0 0 0 0 0 0 5.8446 12.2199 5.3075 C 0 0 0 0 0 0 5.8012 10.9525 5.9175 C 0 0 0 0 0 0 5.7371 10.8814 7.3285 C 0 0 0 0 0 0 5.7169 12.0593 8.0976 C 0 0 0 0 0 0 5.7599 13.3318 7.4862 C 0 0 0 0 0 0 5.7355 14.5773 8.3745 C 0 0 0 0 0 0 4.4289 14.6674 9.1779 C 0 0 0 0 0 0 6.9682 14.6373 9.2895 C 0 0 0 0 0 0 5.8250 9.8567 5.0821 O 0 0 0 0 0 0 5.7744 8.5640 5.6653 C 0 0 0 0 0 0 5.8095 7.5255 4.5399 C 0 0 0 0 0 0 5.7276 6.0813 5.0654 C 0 0 0 0 0 0 5.7378 5.0486 3.9369 C 0 0 0 0 0 0 6.5114 5.1901 2.9931 O 0 0 0 0 0 0 4.8929 4.0121 4.0745 N 0 0 0 0 0 0 4.6770 2.9216 3.1900 C 0 0 0 0 0 0 4.9075 2.9987 1.7935 C 0 0 0 0 0 0 4.6528 1.8849 0.9689 C 0 0 0 0 0 0 4.1635 0.6941 1.5361 C 0 0 0 0 0 0 3.9140 0.6108 2.9188 C 0 0 0 0 0 0 4.1658 1.7261 3.7423 C 0 0 0 0 0 0 3.8611 -0.7230 0.4814 S 0 0 0 0 0 0 3.2402 -0.2548 -0.7675 O 0 0 0 0 0 0 3.2529 -1.8148 1.2584 O 0 0 0 0 0 0 5.4291 -1.2638 0.0139 N 0 0 0 0 0 0 6.5749 -1.3773 0.7561 C 0 0 0 0 0 0 7.6430 -1.7317 0.0579 N 0 0 0 0 0 0 8.7994 -1.8569 0.7281 C 0 0 0 0 0 0 8.8805 -1.6211 2.1037 C 0 0 0 0 0 0 7.6905 -1.2501 2.7365 C 0 0 0 0 0 0 6.5408 -1.1278 2.0568 N 0 0 0 0 0 0 4.9841 15.3270 5.5521 H 0 0 0 0 0 0 6.7565 15.3049 5.6331 H 0 0 0 0 0 0 5.9226 14.5949 4.2557 H 0 0 0 0 0 0 5.8942 12.2700 4.2296 H 0 0 0 0 0 0 5.7031 9.9365 7.8474 H 0 0 0 0 0 0 5.6681 11.9786 9.1732 H 0 0 0 0 0 0 5.7732 15.4713 7.7556 H 0 0 0 0 0 0 4.3915 15.5850 9.7654 H 0 0 0 0 0 0 3.5647 14.6676 8.5127 H 0 0 0 0 0 0 4.3160 13.8305 9.8669 H 0 0 0 0 0 0 7.8872 14.6165 8.7027 H 0 0 0 0 0 0 6.9756 15.5542 9.8792 H 0 0 0 0 0 0 7.0005 13.7984 9.9847 H 0 0 0 0 0 0 4.8578 8.4505 6.2466 H 0 0 0 0 0 0 6.6255 8.4163 6.3321 H 0 0 0 0 0 0 6.7253 7.6595 3.9616 H 0 0 0 0 0 0 4.9850 7.7135 3.8507 H 0 0 0 0 0 0 4.8272 5.9634 5.6691 H 0 0 0 0 0 0 6.5768 5.8762 5.7178 H 0 0 0 0 0 0 4.3836 3.9789 4.9425 H 0 0 0 0 0 0 5.2734 3.9056 1.3342 H 0 0 0 0 0 0 4.8281 1.9360 -0.0957 H 0 0 0 0 0 0 3.5421 -0.3133 3.3371 H 0 0 0 0 0 0 3.9742 1.6456 4.8023 H 0 0 0 0 0 0 5.5461 -1.4859 -0.9567 H 0 0 0 0 0 0 9.6696 -2.1472 0.1581 H 0 0 0 0 0 0 9.8090 -1.7194 2.6460 H 0 0 0 0 0 0 7.6592 -1.0469 3.7967 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 11 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 10 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 17 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 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 57 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 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 M END > ZINC02609662 > -133.545 > 6.86975e-05 > 1 $$$$ ZINC02616774 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.4947 -12.8487 2.2617 C 0 0 0 0 0 0 0.6898 -12.4431 0.8151 C 0 0 0 0 0 0 0.8795 -13.4282 -0.1736 C 0 0 0 0 0 0 1.0585 -13.0524 -1.5194 C 0 0 0 0 0 0 1.0474 -11.6888 -1.8772 C 0 0 0 0 0 0 0.8470 -10.6910 -0.8927 C 0 0 0 0 0 0 0.6747 -11.0809 0.4529 C 0 0 0 0 0 0 0.8332 -9.2960 -1.1658 N 0 0 0 0 0 0 0.7677 -8.6365 -2.3371 C 0 0 0 0 0 0 0.6827 -9.1708 -3.4399 O 0 0 0 0 0 0 0.7748 -7.1090 -2.2498 C 0 0 0 0 0 0 1.3988 -6.6983 -1.0352 O 0 0 0 0 0 0 1.4714 -5.3909 -0.7341 C 0 0 0 0 0 0 1.0021 -4.5123 -1.4550 O 0 0 0 0 0 0 2.1855 -5.1531 0.5550 C 0 0 0 0 0 0 3.1832 -6.0627 0.9731 C 0 0 0 0 0 0 3.8716 -5.8401 2.1782 C 0 0 0 0 0 0 3.5451 -4.7064 2.9360 C 0 0 0 0 0 0 2.5981 -3.8288 2.5624 N 0 0 0 0 0 0 1.9400 -4.0429 1.4044 C 0 0 0 0 0 0 0.6879 -2.8292 1.0928 S 0 0 0 0 0 0 0.9267 -1.4999 2.3204 C 0 0 0 0 0 0 0.0226 -0.2826 2.1287 C 0 0 0 0 0 0 0.0540 0.6166 2.9650 O 0 0 0 0 0 0 -0.7484 -0.2771 1.0267 N 0 0 0 0 0 0 -1.6780 0.6893 0.5528 C 0 0 0 0 0 0 -2.1522 1.7837 1.3335 C 0 0 0 0 0 0 -3.0864 2.7026 0.8032 C 0 0 0 0 0 0 -3.5340 2.5005 -0.5103 C 0 0 0 0 0 0 -3.0864 1.4414 -1.2699 C 0 0 0 0 0 0 -2.1594 0.5142 -0.7684 C 0 0 0 0 0 0 -3.6756 1.4769 -2.4921 O 0 0 0 0 0 0 -4.5145 2.6037 -2.4807 C 0 0 0 0 0 0 -4.4185 3.2357 -1.2300 O 0 0 0 0 0 0 1.2701 -14.1111 -2.5823 C 0 0 0 0 0 0 0.8821 -12.0859 2.9376 H 0 0 0 0 0 0 -0.5657 -12.9894 2.4726 H 0 0 0 0 0 0 1.0141 -13.7828 2.4778 H 0 0 0 0 0 0 0.8889 -14.4738 0.0999 H 0 0 0 0 0 0 1.2004 -11.4320 -2.9143 H 0 0 0 0 0 0 0.5235 -10.3348 1.2191 H 0 0 0 0 0 0 0.8615 -8.6883 -0.3623 H 0 0 0 0 0 0 -0.2554 -6.7516 -2.2980 H 0 0 0 0 0 0 1.3109 -6.7019 -3.1093 H 0 0 0 0 0 0 3.4393 -6.9267 0.3768 H 0 0 0 0 0 0 4.6413 -6.5201 2.5139 H 0 0 0 0 0 0 4.0539 -4.5006 3.8662 H 0 0 0 0 0 0 1.9630 -1.1636 2.2804 H 0 0 0 0 0 0 0.7620 -1.9046 3.3193 H 0 0 0 0 0 0 -0.6092 -1.0898 0.4418 H 0 0 0 0 0 0 -1.8194 1.9394 2.3481 H 0 0 0 0 0 0 -3.4470 3.5336 1.3906 H 0 0 0 0 0 0 -1.8287 -0.3048 -1.3897 H 0 0 0 0 0 0 -5.5456 2.2946 -2.6561 H 0 0 0 0 0 0 -4.2073 3.2967 -3.2648 H 0 0 0 0 0 0 2.3355 -14.2909 -2.7273 H 0 0 0 0 0 0 0.7973 -15.0515 -2.2982 H 0 0 0 0 0 0 0.8424 -13.7952 -3.5345 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 39 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 8 1 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 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 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 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 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 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 34 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC02616774 > -35.2346 > 7.15184e-05 > 1 $$$$ ZINC02618039 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 0.1259 10.5487 -1.4596 C 0 0 0 0 0 0 -0.0580 9.0431 -1.6836 C 0 0 0 0 0 0 1.2458 8.2555 -1.4922 C 0 0 0 0 0 0 1.0578 6.7433 -1.7146 C 0 0 0 0 0 0 2.3117 5.9967 -1.5591 N 0 0 0 0 0 0 3.0948 5.7338 -2.6490 C 0 0 0 0 0 0 2.9425 6.4475 -3.8686 C 0 0 0 0 0 0 3.7432 6.1648 -4.9921 C 0 0 0 0 0 0 4.7233 5.1608 -4.9264 C 0 0 0 0 0 0 4.9004 4.4464 -3.7301 C 0 0 0 0 0 0 4.0976 4.7320 -2.6091 C 0 0 0 0 0 0 2.6783 5.5030 0.0936 S 0 0 0 0 0 0 1.6922 6.1539 0.9700 O 0 0 0 0 0 0 4.1175 5.7364 0.2878 O 0 0 0 0 0 0 2.3555 3.7394 0.1008 C 0 0 0 0 0 0 3.3648 2.8376 0.4905 C 0 0 0 0 0 0 3.1039 1.4531 0.4782 C 0 0 0 0 0 0 1.8349 0.9779 0.0867 C 0 0 0 0 0 0 0.8121 1.8849 -0.2841 C 0 0 0 0 0 0 1.0863 3.2701 -0.2839 C 0 0 0 0 0 0 -0.5389 1.4014 -0.7226 C 0 0 0 0 0 0 -1.1678 2.0201 -1.5779 O 0 0 0 0 0 0 -0.9967 0.3347 -0.0460 N 0 0 0 0 0 0 -2.2100 -0.3856 -0.2152 C 0 0 0 0 0 0 -2.9899 -0.3411 -1.3945 C 0 0 0 0 0 0 -4.1717 -1.0994 -1.4988 C 0 0 0 0 0 0 -4.5978 -1.9185 -0.4260 C 0 0 0 0 0 0 -3.8076 -1.9739 0.7411 C 0 0 0 0 0 0 -2.6252 -1.2170 0.8453 C 0 0 0 0 0 0 -5.7705 -2.7244 -0.4528 N 0 0 0 0 0 0 -6.8000 -2.7167 -1.3177 C 0 0 0 0 0 0 -6.9108 -1.9615 -2.2785 O 0 0 0 0 0 0 -7.9014 -3.7311 -1.0417 C 0 0 0 0 0 0 -0.8153 11.0813 -1.5990 H 0 0 0 0 0 0 0.4771 10.7564 -0.4482 H 0 0 0 0 0 0 0.8509 10.9675 -2.1582 H 0 0 0 0 0 0 -0.4454 8.8736 -2.6890 H 0 0 0 0 0 0 -0.8148 8.6675 -0.9935 H 0 0 0 0 0 0 1.6259 8.4276 -0.4840 H 0 0 0 0 0 0 2.0076 8.6435 -2.1683 H 0 0 0 0 0 0 0.6023 6.5443 -2.6847 H 0 0 0 0 0 0 0.3170 6.3677 -1.0087 H 0 0 0 0 0 0 2.2173 7.2382 -3.9749 H 0 0 0 0 0 0 3.6057 6.7251 -5.9054 H 0 0 0 0 0 0 5.3404 4.9445 -5.7868 H 0 0 0 0 0 0 5.6576 3.6787 -3.6672 H 0 0 0 0 0 0 4.2861 4.1595 -1.7176 H 0 0 0 0 0 0 4.3333 3.2147 0.7873 H 0 0 0 0 0 0 3.8808 0.7572 0.7617 H 0 0 0 0 0 0 1.6619 -0.0889 0.0595 H 0 0 0 0 0 0 0.3268 3.9794 -0.5805 H 0 0 0 0 0 0 -0.4072 0.0407 0.7145 H 0 0 0 0 0 0 -2.7004 0.2627 -2.2418 H 0 0 0 0 0 0 -4.7280 -1.0364 -2.4216 H 0 0 0 0 0 0 -4.1031 -2.5955 1.5735 H 0 0 0 0 0 0 -2.0454 -1.2774 1.7546 H 0 0 0 0 0 0 -5.8621 -3.3785 0.3067 H 0 0 0 0 0 0 -8.3619 -3.5432 -0.0720 H 0 0 0 0 0 0 -8.6781 -3.6628 -1.8042 H 0 0 0 0 0 0 -7.5024 -4.7452 -1.0554 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 41 1 0 0 0 4 42 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 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 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC02618039 > 4.41311 > 5.66932e-05 > 1 $$$$ ZINC02620799 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 7.9675 5.0976 5.9546 C 0 0 0 0 0 0 8.1955 6.4995 5.3868 C 0 0 0 0 0 0 8.2660 6.4021 3.9717 O 0 0 0 0 0 0 8.4840 7.5524 3.2462 C 0 0 0 0 0 0 8.5803 7.4142 1.8483 C 0 0 0 0 0 0 8.7987 8.5342 1.0246 C 0 0 0 0 0 0 8.9178 9.8207 1.5909 C 0 0 0 0 0 0 8.8365 9.9652 2.9905 C 0 0 0 0 0 0 8.6178 8.8434 3.8137 C 0 0 0 0 0 0 9.1165 10.9129 0.8325 N 0 0 0 0 0 0 8.6191 11.2238 -0.7882 S 0 0 0 0 0 0 9.3979 10.3102 -1.6367 O 0 0 0 0 0 0 8.7191 12.6828 -0.9302 O 0 0 0 0 0 0 6.8919 10.7457 -0.7950 C 0 0 0 0 0 0 5.9458 11.5660 -0.1546 C 0 0 0 0 0 0 4.5894 11.1850 -0.1323 C 0 0 0 0 0 0 4.1733 9.9835 -0.7600 C 0 0 0 0 0 0 5.1370 9.1667 -1.3931 C 0 0 0 0 0 0 6.4936 9.5469 -1.4153 C 0 0 0 0 0 0 2.8292 9.5207 -0.7631 N 0 0 0 0 0 0 1.6932 10.2054 -0.5473 C 0 0 0 0 0 0 1.6326 11.4115 -0.3082 O 0 0 0 0 0 0 0.3962 9.4023 -0.6174 C 0 0 0 0 0 0 -0.6305 10.2308 -1.2301 N 0 0 0 0 0 0 -1.3194 9.9183 -2.3293 C 0 0 0 0 0 0 -1.2665 8.8097 -2.8583 O 0 0 0 0 0 0 -2.2215 10.9974 -2.8536 C 0 0 0 0 0 0 -1.8589 12.3619 -2.7584 C 0 0 0 0 0 0 -2.7108 13.3605 -3.2697 C 0 0 0 0 0 0 -3.9250 13.0050 -3.8866 C 0 0 0 0 0 0 -4.2884 11.6480 -4.0000 C 0 0 0 0 0 0 -3.4331 10.6495 -3.4896 C 0 0 0 0 0 0 -5.5864 11.2613 -4.6778 C 0 0 0 0 0 0 7.9065 5.1213 7.0426 H 0 0 0 0 0 0 7.0396 4.6693 5.5751 H 0 0 0 0 0 0 8.7826 4.4283 5.6784 H 0 0 0 0 0 0 9.1234 6.9108 5.7874 H 0 0 0 0 0 0 7.3738 7.1532 5.6833 H 0 0 0 0 0 0 8.4923 6.4337 1.4040 H 0 0 0 0 0 0 8.8874 8.3865 -0.0413 H 0 0 0 0 0 0 8.9327 10.9386 3.4488 H 0 0 0 0 0 0 8.5564 9.0012 4.8792 H 0 0 0 0 0 0 9.3938 11.7526 1.3129 H 0 0 0 0 0 0 6.2682 12.4819 0.3189 H 0 0 0 0 0 0 3.8898 11.8292 0.3791 H 0 0 0 0 0 0 4.8470 8.2436 -1.8740 H 0 0 0 0 0 0 7.2314 8.9261 -1.9028 H 0 0 0 0 0 0 2.7008 8.5566 -1.0272 H 0 0 0 0 0 0 0.0847 9.1398 0.3937 H 0 0 0 0 0 0 0.5496 8.4688 -1.1621 H 0 0 0 0 0 0 -0.7000 11.1754 -0.8813 H 0 0 0 0 0 0 -0.9219 12.6546 -2.3060 H 0 0 0 0 0 0 -2.4291 14.4009 -3.1950 H 0 0 0 0 0 0 -4.5706 13.7773 -4.2797 H 0 0 0 0 0 0 -3.7023 9.6063 -3.5834 H 0 0 0 0 0 0 -5.4203 11.1027 -5.7435 H 0 0 0 0 0 0 -5.9883 10.3414 -4.2521 H 0 0 0 0 0 0 -6.3372 12.0429 -4.5586 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 1 0 0 0 10 43 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 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 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 23 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 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 54 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC02620799 > -42.6368 > 8.11896e-05 > 1 $$$$ ZINC02621368 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 3.3400 -9.1351 0.9783 C 0 0 0 0 0 0 2.8670 -8.4645 -0.1794 O 0 0 0 0 0 0 2.8277 -7.0852 -0.1723 C 0 0 0 0 0 0 3.2495 -6.2950 0.9261 C 0 0 0 0 0 0 3.1830 -4.8913 0.8668 C 0 0 0 0 0 0 2.6957 -4.2563 -0.2907 C 0 0 0 0 0 0 2.2723 -5.0351 -1.3862 C 0 0 0 0 0 0 2.3343 -6.4507 -1.3362 C 0 0 0 0 0 0 1.9358 -7.2689 -2.3735 O 0 0 0 0 0 0 1.3954 -6.6702 -3.5411 C 0 0 0 0 0 0 2.6204 -2.7430 -0.3564 C 0 0 0 0 0 0 1.2501 -2.2147 0.0909 C 0 0 0 0 0 0 1.2001 -0.7594 0.0203 N 0 0 0 0 0 0 0.1111 -0.0443 0.3220 C 0 0 0 0 0 0 -0.9396 -0.5681 0.6850 O 0 0 0 0 0 0 0.3383 1.3815 0.1674 C 0 0 0 0 0 0 -0.6600 2.2560 0.4046 C 0 0 0 0 0 0 -0.5857 3.7236 0.2969 C 0 0 0 0 0 0 0.6117 4.4044 -0.0322 C 0 0 0 0 0 0 0.6323 5.8107 -0.1276 C 0 0 0 0 0 0 -0.5477 6.5423 0.0998 C 0 0 0 0 0 0 -1.7444 5.8812 0.4294 C 0 0 0 0 0 0 -1.7603 4.4754 0.5250 C 0 0 0 0 0 0 -0.5266 8.3311 0.0137 S 0 0 0 0 0 0 0.8705 8.7866 -0.0144 O 0 0 0 0 0 0 -1.4886 8.7704 -1.0049 O 0 0 0 0 0 0 -1.1758 8.7895 1.5268 N 0 0 1 0 0 0 -0.3751 8.5694 2.7262 C 0 0 0 0 0 0 -0.9668 9.3188 3.8708 C 0 0 0 0 0 0 -2.2189 9.3614 4.4187 C 0 0 0 0 0 0 -2.1541 10.2881 5.4962 C 0 0 0 0 0 0 -0.8668 10.7442 5.5229 C 0 0 0 0 0 0 -0.1310 10.1632 4.5362 O 0 0 0 0 0 0 2.7205 -8.9138 1.8484 H 0 0 0 0 0 0 3.2992 -10.2113 0.8107 H 0 0 0 0 0 0 4.3769 -8.8747 1.1942 H 0 0 0 0 0 0 3.6292 -6.7438 1.8304 H 0 0 0 0 0 0 3.5069 -4.3075 1.7164 H 0 0 0 0 0 0 1.8992 -4.5254 -2.2607 H 0 0 0 0 0 0 0.4977 -6.0933 -3.3148 H 0 0 0 0 0 0 2.1261 -6.0278 -4.0342 H 0 0 0 0 0 0 1.1149 -7.4515 -4.2472 H 0 0 0 0 0 0 2.8330 -2.4245 -1.3780 H 0 0 0 0 0 0 3.4095 -2.3220 0.2683 H 0 0 0 0 0 0 1.0391 -2.5333 1.1136 H 0 0 0 0 0 0 0.4621 -2.6346 -0.5377 H 0 0 0 0 0 0 2.0293 -0.2692 -0.2722 H 0 0 0 0 0 0 1.3100 1.7335 -0.1386 H 0 0 0 0 0 0 -1.6216 1.8617 0.7085 H 0 0 0 0 0 0 1.5294 3.8672 -0.2129 H 0 0 0 0 0 0 1.5458 6.3321 -0.3749 H 0 0 0 0 0 0 -2.6403 6.4596 0.6036 H 0 0 0 0 0 0 -2.6855 3.9753 0.7743 H 0 0 0 0 0 0 -1.5381 9.7400 1.4832 H 0 0 0 0 0 0 -0.3293 7.5030 2.9484 H 0 0 0 0 0 0 0.6477 8.9077 2.5509 H 0 0 0 0 0 0 -3.0745 8.7946 4.0807 H 0 0 0 0 0 0 -2.9484 10.5856 6.1658 H 0 0 0 0 0 0 -0.3317 11.4485 6.1442 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 11 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 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 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 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 48 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 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 53 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 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 M END > ZINC02621368 > -23.7336 > 8.84291e-05 > 1 > 27_R_24_28_54 $$$$ ZINC02621947 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 10.0893 -14.3101 5.7480 C 0 0 0 0 0 0 10.9126 -13.0707 5.3820 C 0 0 0 0 0 0 10.3208 -11.8037 5.9677 C 0 0 0 0 0 0 10.7179 -11.3602 7.2454 C 0 0 0 0 0 0 10.1675 -10.1852 7.7926 C 0 0 0 0 0 0 9.2150 -9.4372 7.0610 C 0 0 0 0 0 0 8.8109 -9.8930 5.7884 C 0 0 0 0 0 0 9.3626 -11.0676 5.2425 C 0 0 0 0 0 0 8.6005 -8.2559 7.5498 N 0 0 0 0 0 0 9.0418 -7.3756 8.4650 C 0 0 0 0 0 0 10.0903 -7.5025 9.0963 O 0 0 0 0 0 0 8.1433 -6.1401 8.7034 C 0 0 1 0 0 0 7.1142 -6.4828 8.8317 H 0 0 0 0 0 0 8.5306 -5.3604 9.9719 C 0 0 0 0 0 0 8.2345 -5.2359 7.5972 O 0 0 0 0 0 0 7.5788 -5.4695 6.4377 C 0 0 0 0 0 0 6.8089 -6.4186 6.2849 O 0 0 0 0 0 0 7.9032 -4.4628 5.3905 C 0 0 0 0 0 0 8.1675 -3.1298 5.7721 C 0 0 0 0 0 0 8.4644 -2.1719 4.7869 C 0 0 0 0 0 0 8.4917 -2.5760 3.4452 C 0 0 0 0 0 0 8.2354 -3.8396 3.0557 N 0 0 0 0 0 0 7.9659 -4.7629 4.0068 C 0 0 0 0 0 0 7.7846 -6.4058 3.3582 S 0 0 0 0 0 0 7.4682 -6.2996 1.5682 C 0 0 0 0 0 0 6.0861 -5.7432 1.2282 C 0 0 0 0 0 0 5.2409 -6.4829 0.7296 O 0 0 0 0 0 0 5.8981 -4.4440 1.5064 N 0 0 0 0 0 0 4.7407 -3.6334 1.3633 C 0 0 0 0 0 0 3.6480 -3.9652 0.5113 C 0 0 0 0 0 0 2.5297 -3.1076 0.4005 C 0 0 0 0 0 0 2.5347 -1.9215 1.1492 C 0 0 0 0 0 0 3.5919 -1.5896 1.9689 C 0 0 0 0 0 0 4.7144 -2.4222 2.0973 C 0 0 0 0 0 0 3.3455 -0.3980 2.5705 O 0 0 0 0 0 0 2.0860 0.0136 2.1028 C 0 0 0 0 0 0 1.5900 -0.9496 1.2090 O 0 0 0 0 0 0 10.0405 -14.4436 6.8290 H 0 0 0 0 0 0 9.0677 -14.2268 5.3758 H 0 0 0 0 0 0 10.5284 -15.2111 5.3195 H 0 0 0 0 0 0 10.9744 -12.9712 4.2975 H 0 0 0 0 0 0 11.9378 -13.1865 5.7363 H 0 0 0 0 0 0 11.4446 -11.9211 7.8148 H 0 0 0 0 0 0 10.4850 -9.8791 8.7782 H 0 0 0 0 0 0 8.0794 -9.3409 5.2149 H 0 0 0 0 0 0 9.0452 -11.4012 4.2652 H 0 0 0 0 0 0 7.7659 -7.9609 7.0558 H 0 0 0 0 0 0 7.8514 -4.5257 10.1422 H 0 0 0 0 0 0 8.4958 -6.0027 10.8526 H 0 0 0 0 0 0 9.5421 -4.9592 9.8960 H 0 0 0 0 0 0 8.1376 -2.8299 6.8101 H 0 0 0 0 0 0 8.6700 -1.1455 5.0554 H 0 0 0 0 0 0 8.7124 -1.8661 2.6618 H 0 0 0 0 0 0 7.5517 -7.3026 1.1496 H 0 0 0 0 0 0 8.2404 -5.6980 1.0886 H 0 0 0 0 0 0 6.6972 -4.0174 1.9679 H 0 0 0 0 0 0 3.6486 -4.8728 -0.0734 H 0 0 0 0 0 0 1.6978 -3.3554 -0.2416 H 0 0 0 0 0 0 5.5259 -2.1360 2.7488 H 0 0 0 0 0 0 2.1797 0.9724 1.5915 H 0 0 0 0 0 0 1.3992 0.1188 2.9436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 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 48 1 0 0 0 14 49 1 0 0 0 14 50 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 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02621947 > 12_R_15_10_14_13 > -43.9839 > 0.000103776 > 1 > 12_R_15_10_14_13 $$$$ ZINC02627313 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -13.2630 0.0846 -12.9805 C 0 0 0 0 0 0 -13.0188 0.0454 -11.4710 C 0 0 0 0 0 0 -11.6169 0.0309 -11.2458 O 0 0 0 0 0 0 -11.1623 0.0049 -9.9456 C 0 0 0 0 0 0 -9.7670 0.0047 -9.7585 C 0 0 0 0 0 0 -9.2082 -0.0208 -8.4667 C 0 0 0 0 0 0 -10.0470 -0.0405 -7.3276 C 0 0 0 0 0 0 -11.4453 -0.0509 -7.5113 C 0 0 0 0 0 0 -12.0011 -0.0248 -8.8051 C 0 0 0 0 0 0 -9.5638 -0.0858 -5.9918 N 0 0 0 0 0 0 -8.3363 0.1835 -5.5161 C 0 0 0 0 0 0 -7.4046 0.6376 -6.1772 O 0 0 0 0 0 0 -8.1913 -0.0052 -4.0327 C 0 0 0 0 0 0 -7.3575 0.8605 -3.2936 C 0 0 0 0 0 0 -7.2010 0.6913 -1.9044 C 0 0 0 0 0 0 -7.8726 -0.3492 -1.2290 C 0 0 0 0 0 0 -8.6873 -1.2363 -1.9725 C 0 0 0 0 0 0 -8.8426 -1.0660 -3.3621 C 0 0 0 0 0 0 -7.6511 -0.4645 0.1693 N 0 0 0 0 0 0 -8.3357 -1.1527 1.1015 C 0 0 0 0 0 0 -9.3463 -1.8142 0.8763 O 0 0 0 0 0 0 -7.8094 -1.0625 2.5366 C 0 0 0 0 0 0 -6.5068 -0.4862 2.5392 O 0 0 0 0 0 0 -5.8702 -0.2764 3.7050 C 0 0 0 0 0 0 -6.3651 -0.5551 4.7963 O 0 0 0 0 0 0 -4.5153 0.3216 3.4970 C 0 0 0 0 0 0 -3.8242 -0.0080 2.3063 C 0 0 0 0 0 0 -2.5463 0.5179 2.0838 C 0 0 0 0 0 0 -1.9360 1.3338 2.9531 N 0 0 0 0 0 0 -2.5687 1.6715 4.0935 C 0 0 0 0 0 0 -3.8708 1.1968 4.4223 C 0 0 0 0 0 0 -4.4679 1.6274 5.6377 C 0 0 0 0 0 0 -3.7873 2.4936 6.5127 C 0 0 0 0 0 0 -2.5004 2.9496 6.1883 C 0 0 0 0 0 0 -1.9058 2.5373 4.9839 C 0 0 0 0 0 0 -1.7683 0.1734 0.8326 C 0 0 0 0 0 0 -12.8160 0.9744 -13.4242 H 0 0 0 0 0 0 -12.8271 -0.7875 -13.4683 H 0 0 0 0 0 0 -14.3296 0.0969 -13.2043 H 0 0 0 0 0 0 -13.4819 -0.8474 -11.0478 H 0 0 0 0 0 0 -13.4709 0.9216 -11.0035 H 0 0 0 0 0 0 -9.1156 0.0226 -10.6199 H 0 0 0 0 0 0 -8.1321 -0.0310 -8.3790 H 0 0 0 0 0 0 -12.1100 -0.0727 -6.6602 H 0 0 0 0 0 0 -13.0762 -0.0287 -8.8956 H 0 0 0 0 0 0 -10.2379 -0.3207 -5.2825 H 0 0 0 0 0 0 -6.8350 1.6617 -3.7985 H 0 0 0 0 0 0 -6.5599 1.3740 -1.3655 H 0 0 0 0 0 0 -9.1930 -2.0663 -1.5018 H 0 0 0 0 0 0 -9.4540 -1.7716 -3.9059 H 0 0 0 0 0 0 -6.8809 0.0678 0.5461 H 0 0 0 0 0 0 -7.7845 -2.0636 2.9712 H 0 0 0 0 0 0 -8.5015 -0.4583 3.1260 H 0 0 0 0 0 0 -4.2530 -0.6815 1.5777 H 0 0 0 0 0 0 -5.4555 1.3130 5.9345 H 0 0 0 0 0 0 -4.2552 2.8080 7.4363 H 0 0 0 0 0 0 -1.9722 3.6144 6.8568 H 0 0 0 0 0 0 -0.9190 2.8860 4.7224 H 0 0 0 0 0 0 -1.2026 -0.7455 0.9855 H 0 0 0 0 0 0 -1.0662 0.9686 0.5789 H 0 0 0 0 0 0 -2.4377 0.0319 -0.0157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 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 54 1 0 0 0 28 29 1 0 0 0 28 36 1 0 0 0 29 30 2 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02627313 > -30.0511 > 0.000112566 > 1 $$$$ ZINC02627487 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.0792 -14.8501 2.1472 C 0 0 0 0 0 0 -5.9632 -13.4921 2.5451 O 0 0 0 0 0 0 -5.2276 -12.6397 1.7507 C 0 0 0 0 0 0 -4.5476 -13.0380 0.5738 C 0 0 0 0 0 0 -3.8106 -12.0991 -0.1716 C 0 0 0 0 0 0 -3.7463 -10.7569 0.2447 C 0 0 0 0 0 0 -4.4255 -10.3373 1.4071 C 0 0 0 0 0 0 -5.1569 -11.2912 2.1566 C 0 0 0 0 0 0 -4.2992 -8.9688 1.7724 N 0 0 0 0 0 0 -5.0280 -8.2315 2.6304 C 0 0 0 0 0 0 -5.9991 -8.6461 3.2574 O 0 0 0 0 0 0 -4.6094 -6.7684 2.7874 C 0 0 0 0 0 0 -3.2313 -6.6229 2.4512 O 0 0 0 0 0 0 -2.6688 -5.4027 2.4678 C 0 0 0 0 0 0 -3.2957 -4.3810 2.7416 O 0 0 0 0 0 0 -1.2171 -5.4524 2.1252 C 0 0 0 0 0 0 -0.4681 -6.6065 2.4475 C 0 0 0 0 0 0 0.9032 -6.6574 2.1429 C 0 0 0 0 0 0 1.4931 -5.5459 1.5241 C 0 0 0 0 0 0 0.8017 -4.4385 1.2039 N 0 0 0 0 0 0 -0.5140 -4.3909 1.4985 C 0 0 0 0 0 0 -1.2857 -2.8909 0.9573 S 0 0 0 0 0 0 0.0490 -1.7901 0.3772 C 0 0 0 0 0 0 -0.4130 -0.3909 -0.0273 C 0 0 0 0 0 0 0.3579 0.3316 -0.6541 O 0 0 0 0 0 0 -1.6594 -0.0441 0.3398 N 0 0 0 0 0 0 -2.3819 1.1610 0.1217 C 0 0 0 0 0 0 -1.7753 2.3829 -0.2913 C 0 0 0 0 0 0 -2.5496 3.5508 -0.4775 C 0 0 0 0 0 0 -3.9289 3.4698 -0.2375 C 0 0 0 0 0 0 -4.5224 2.2947 0.1702 C 0 0 0 0 0 0 -3.7776 1.1206 0.3631 C 0 0 0 0 0 0 -5.8556 2.4911 0.3335 O 0 0 0 0 0 0 -6.0868 3.8389 0.0117 C 0 0 0 0 0 0 -4.8691 4.4422 -0.3436 O 0 0 0 0 0 0 -6.7000 -15.3835 2.8669 H 0 0 0 0 0 0 -6.5561 -14.9401 1.1703 H 0 0 0 0 0 0 -5.1063 -15.3427 2.1226 H 0 0 0 0 0 0 -4.5731 -14.0585 0.2238 H 0 0 0 0 0 0 -3.2928 -12.4114 -1.0667 H 0 0 0 0 0 0 -3.1751 -10.0535 -0.3438 H 0 0 0 0 0 0 -5.6746 -11.0155 3.0628 H 0 0 0 0 0 0 -3.5710 -8.4482 1.3088 H 0 0 0 0 0 0 -4.7848 -6.4520 3.8174 H 0 0 0 0 0 0 -5.2358 -6.1546 2.1375 H 0 0 0 0 0 0 -0.9269 -7.4533 2.9376 H 0 0 0 0 0 0 1.4960 -7.5278 2.3851 H 0 0 0 0 0 0 2.5444 -5.5467 1.2769 H 0 0 0 0 0 0 0.5475 -2.2552 -0.4738 H 0 0 0 0 0 0 0.7943 -1.6883 1.1662 H 0 0 0 0 0 0 -2.1617 -0.7923 0.7977 H 0 0 0 0 0 0 -0.7126 2.4531 -0.4662 H 0 0 0 0 0 0 -2.0946 4.4780 -0.7920 H 0 0 0 0 0 0 -4.2728 0.2163 0.6840 H 0 0 0 0 0 0 -6.5120 4.3536 0.8741 H 0 0 0 0 0 0 -6.7834 3.9012 -0.8252 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 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 13 1 0 0 0 12 44 1 0 0 0 12 45 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 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 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 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 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC02627487 > -30.2823 > 5.57845e-05 > 1 $$$$ ZINC02628972 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.3972 -14.2395 -2.3605 C 0 0 0 0 0 0 -0.0360 -13.1819 -1.3378 C 0 0 0 0 0 0 0.2446 -13.5488 -0.0081 C 0 0 0 0 0 0 0.5710 -12.5622 0.9395 C 0 0 0 0 0 0 0.6234 -11.2024 0.5679 C 0 0 0 0 0 0 0.3500 -10.8252 -0.7707 C 0 0 0 0 0 0 0.0115 -11.8249 -1.7149 C 0 0 0 0 0 0 0.3973 -9.4410 -1.0909 N 0 0 0 0 0 0 0.4877 -8.8205 -2.2808 C 0 0 0 0 0 0 0.5198 -9.3878 -3.3700 O 0 0 0 0 0 0 0.5544 -7.2932 -2.2295 C 0 0 0 0 0 0 1.1055 -6.8848 -0.9792 O 0 0 0 0 0 0 1.1967 -5.5784 -0.6841 C 0 0 0 0 0 0 0.8090 -4.6918 -1.4426 O 0 0 0 0 0 0 1.8209 -5.3543 0.6528 C 0 0 0 0 0 0 2.7666 -6.2843 1.1404 C 0 0 0 0 0 0 3.3685 -6.0774 2.3936 C 0 0 0 0 0 0 3.0112 -4.9370 3.1274 C 0 0 0 0 0 0 2.1126 -4.0397 2.6869 N 0 0 0 0 0 0 1.5364 -4.2396 1.4836 C 0 0 0 0 0 0 0.3355 -3.0009 1.0817 S 0 0 0 0 0 0 0.4610 -1.7086 2.3638 C 0 0 0 0 0 0 -0.4262 -0.4877 2.1241 C 0 0 0 0 0 0 -0.5895 0.3168 3.0380 O 0 0 0 0 0 0 -0.9775 -0.3805 0.9022 N 0 0 0 0 0 0 -1.8396 0.6144 0.3649 C 0 0 0 0 0 0 -2.0470 1.8898 0.9665 C 0 0 0 0 0 0 -2.9083 2.8407 0.3731 C 0 0 0 0 0 0 -3.5455 2.4916 -0.8264 C 0 0 0 0 0 0 -3.3441 1.2640 -1.4195 C 0 0 0 0 0 0 -2.4943 0.3015 -0.8522 C 0 0 0 0 0 0 -4.0710 1.1866 -2.5633 O 0 0 0 0 0 0 -4.7445 2.4145 -2.6733 C 0 0 0 0 0 0 -4.4047 3.2251 -1.5778 O 0 0 0 0 0 0 0.9800 -10.1638 1.6191 C 0 0 0 0 0 0 -1.4801 -14.3481 -2.4229 H 0 0 0 0 0 0 -0.0219 -13.9672 -3.3475 H 0 0 0 0 0 0 0.0312 -15.2060 -2.0937 H 0 0 0 0 0 0 0.2072 -14.5865 0.2913 H 0 0 0 0 0 0 0.7806 -12.8600 1.9566 H 0 0 0 0 0 0 -0.2243 -11.5707 -2.7372 H 0 0 0 0 0 0 0.4436 -8.8130 -0.3048 H 0 0 0 0 0 0 -0.4531 -6.8944 -2.3612 H 0 0 0 0 0 0 1.1703 -6.9288 -3.0539 H 0 0 0 0 0 0 3.0479 -7.1526 0.5620 H 0 0 0 0 0 0 4.0980 -6.7727 2.7836 H 0 0 0 0 0 0 3.4546 -4.7420 4.0927 H 0 0 0 0 0 0 1.4955 -1.3709 2.4283 H 0 0 0 0 0 0 0.2069 -2.1428 3.3311 H 0 0 0 0 0 0 -0.7738 -1.1691 0.3035 H 0 0 0 0 0 0 -1.5503 2.1674 1.8836 H 0 0 0 0 0 0 -3.0698 3.8072 0.8263 H 0 0 0 0 0 0 -2.3573 -0.6507 -1.3425 H 0 0 0 0 0 0 -5.8214 2.2420 -2.6802 H 0 0 0 0 0 0 -4.4526 2.9106 -3.5997 H 0 0 0 0 0 0 0.1523 -9.4697 1.7670 H 0 0 0 0 0 0 1.1985 -10.6304 2.5800 H 0 0 0 0 0 0 1.8627 -9.6000 1.3159 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 39 1 0 0 0 4 5 1 0 0 0 4 40 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 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 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 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 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 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 34 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC02628972 > -39.0169 > 6.34138e-05 > 1 $$$$ ZINC02629626 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 7.9017 0.4643 0.4715 C 0 0 0 0 0 0 6.5416 -0.0027 -0.0498 C 0 0 0 0 0 0 6.0027 -0.9322 0.8791 O 0 0 0 0 0 0 4.7824 -1.5058 0.5988 C 0 0 0 0 0 0 4.3004 -2.4547 1.5222 C 0 0 0 0 0 0 3.0614 -3.0923 1.3229 C 0 0 0 0 0 0 2.2861 -2.7832 0.1867 C 0 0 0 0 0 0 2.7585 -1.8362 -0.7452 C 0 0 0 0 0 0 3.9985 -1.2005 -0.5418 C 0 0 0 0 0 0 1.0310 -3.4011 -0.0080 N 0 0 0 0 0 0 -0.1810 -2.8111 0.0047 C 0 0 0 0 0 0 -1.1363 -3.7095 -0.2664 N 0 0 0 0 0 0 -0.4993 -4.9271 -0.4562 N 0 0 0 0 0 0 0.8063 -4.6931 -0.2981 C 0 0 0 0 0 0 2.0827 -5.8930 -0.4576 S 0 0 0 0 0 0 1.0534 -7.3112 -0.9397 C 0 0 0 0 0 0 1.9370 -8.5157 -1.1648 C 0 0 0 0 0 0 2.3465 -8.7192 -2.4130 N 0 0 0 0 0 0 3.1541 -9.7527 -2.4959 C 0 0 0 0 0 0 3.5550 -10.5670 -1.5448 N 0 0 0 0 0 0 3.0567 -10.2281 -0.3645 C 0 0 0 0 0 0 2.2454 -9.2271 -0.0841 N 0 0 0 0 0 0 3.3931 -10.9760 0.7381 N 0 0 0 0 0 0 4.2831 -11.9564 0.9935 C 0 0 0 0 0 0 4.4782 -13.0254 0.0902 C 0 0 0 0 0 0 5.3915 -14.0548 0.3847 C 0 0 0 0 0 0 6.1144 -14.0295 1.5910 C 0 0 0 0 0 0 5.9207 -12.9743 2.5016 C 0 0 0 0 0 0 5.0074 -11.9382 2.2116 C 0 0 0 0 0 0 4.8237 -10.8110 3.2143 C 0 0 0 0 0 0 3.6229 -10.0224 -3.7416 N 0 0 0 0 0 0 -0.4732 -1.4028 0.2630 C 0 0 0 0 0 0 0.1510 -0.6920 1.3074 C 0 0 0 0 0 0 -0.1650 0.6658 1.4939 C 0 0 0 0 0 0 -1.0990 1.2626 0.6302 C 0 0 0 0 0 0 -1.7052 0.5935 -0.3683 N 0 0 0 0 0 0 -1.4040 -0.7116 -0.5379 C 0 0 0 0 0 0 7.8026 0.9431 1.4458 H 0 0 0 0 0 0 8.5869 -0.3767 0.5798 H 0 0 0 0 0 0 8.3566 1.1821 -0.2110 H 0 0 0 0 0 0 6.6646 -0.4691 -1.0286 H 0 0 0 0 0 0 5.8768 0.8556 -0.1593 H 0 0 0 0 0 0 4.8931 -2.6964 2.3925 H 0 0 0 0 0 0 2.7132 -3.8186 2.0433 H 0 0 0 0 0 0 2.1717 -1.5916 -1.6192 H 0 0 0 0 0 0 4.3259 -0.4815 -1.2768 H 0 0 0 0 0 0 0.3244 -7.5281 -0.1580 H 0 0 0 0 0 0 0.4996 -7.0783 -1.8502 H 0 0 0 0 0 0 3.0312 -10.5383 1.5663 H 0 0 0 0 0 0 3.9268 -13.0644 -0.8378 H 0 0 0 0 0 0 5.5342 -14.8633 -0.3167 H 0 0 0 0 0 0 6.8159 -14.8193 1.8180 H 0 0 0 0 0 0 6.4799 -12.9654 3.4256 H 0 0 0 0 0 0 3.8108 -10.8223 3.6168 H 0 0 0 0 0 0 5.5194 -10.9017 4.0485 H 0 0 0 0 0 0 4.9991 -9.8460 2.7372 H 0 0 0 0 0 0 4.0589 -10.9181 -3.8807 H 0 0 0 0 0 0 3.1631 -9.5705 -4.5131 H 0 0 0 0 0 0 0.8613 -1.1760 1.9613 H 0 0 0 0 0 0 0.2957 1.2403 2.2840 H 0 0 0 0 0 0 -1.3649 2.3033 0.7435 H 0 0 0 0 0 0 -1.9108 -1.2112 -1.3507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 14 1 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 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 47 1 0 0 0 16 48 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 31 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 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 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 M END > ZINC02629626 > -228.771 > 9.70393e-05 > 1 $$$$ ZINC02629882 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 4.6128 3.9557 0.9678 C 0 0 0 0 0 0 3.2439 4.4166 1.4390 C 0 0 0 0 0 0 2.8524 4.1307 2.7626 C 0 0 0 0 0 0 1.5978 4.5471 3.2374 C 0 0 0 0 0 0 0.7281 5.2564 2.3926 C 0 0 0 0 0 0 1.0990 5.5444 1.0588 C 0 0 0 0 0 0 2.3664 5.1207 0.5750 C 0 0 0 0 0 0 2.8002 5.4056 -0.8603 C 0 0 0 0 0 0 0.2590 6.3262 0.2232 N 0 0 0 0 0 0 -1.0835 6.3173 0.1560 C 0 0 0 0 0 0 -1.8056 5.5933 0.8405 O 0 0 0 0 0 0 -1.7192 7.2696 -0.8539 C 0 0 0 0 0 0 -2.6401 8.1035 -0.1678 O 0 0 0 0 0 0 -3.2850 9.0770 -0.8234 C 0 0 0 0 0 0 -3.0876 9.3127 -2.0162 O 0 0 0 0 0 0 -4.2128 9.8421 0.0669 C 0 0 0 0 0 0 -4.6177 9.2769 1.2994 C 0 0 0 0 0 0 -5.4756 9.9935 2.1523 C 0 0 0 0 0 0 -5.9072 11.2663 1.7541 C 0 0 0 0 0 0 -5.5390 11.8289 0.5910 N 0 0 0 0 0 0 -4.7239 11.1345 -0.2265 C 0 0 0 0 0 0 -4.3268 12.0722 -1.6723 S 0 0 0 0 0 0 -3.2158 13.3502 -1.0177 C 0 0 0 0 0 0 -1.9481 12.7578 -0.4054 C 0 0 0 0 0 0 -1.5275 13.1885 0.6649 O 0 0 0 0 0 0 -1.3492 11.7919 -1.1233 N 0 0 0 0 0 0 -0.2349 10.9811 -0.7826 C 0 0 0 0 0 0 0.4648 10.3578 -1.8492 C 0 0 0 0 0 0 1.5578 9.4978 -1.5987 C 0 0 0 0 0 0 1.9180 9.2726 -0.2620 C 0 0 0 0 0 0 1.2353 9.8603 0.7814 C 0 0 0 0 0 0 0.1493 10.7213 0.5604 C 0 0 0 0 0 0 1.7751 9.4588 1.9597 O 0 0 0 0 0 0 2.8491 8.6180 1.6266 C 0 0 0 0 0 0 2.9072 8.4853 0.2274 O 0 0 0 0 0 0 4.5127 3.1639 0.2251 H 0 0 0 0 0 0 5.1690 4.7821 0.5251 H 0 0 0 0 0 0 5.2070 3.5641 1.7939 H 0 0 0 0 0 0 3.5127 3.5886 3.4244 H 0 0 0 0 0 0 1.3019 4.3286 4.2531 H 0 0 0 0 0 0 -0.2226 5.5854 2.7871 H 0 0 0 0 0 0 3.2213 4.5097 -1.3158 H 0 0 0 0 0 0 1.9834 5.7210 -1.5068 H 0 0 0 0 0 0 3.5633 6.1836 -0.8752 H 0 0 0 0 0 0 0.7380 6.9251 -0.4303 H 0 0 0 0 0 0 -0.9519 7.8652 -1.3507 H 0 0 0 0 0 0 -2.2341 6.6843 -1.6174 H 0 0 0 0 0 0 -4.2856 8.2957 1.6080 H 0 0 0 0 0 0 -5.7939 9.5766 3.0967 H 0 0 0 0 0 0 -6.5633 11.8476 2.3851 H 0 0 0 0 0 0 -2.9439 14.0411 -1.8147 H 0 0 0 0 0 0 -3.7494 13.9245 -0.2592 H 0 0 0 0 0 0 -1.7927 11.5921 -2.0098 H 0 0 0 0 0 0 0.1679 10.5407 -2.8722 H 0 0 0 0 0 0 2.1012 9.0315 -2.4071 H 0 0 0 0 0 0 -0.3685 11.1512 1.4052 H 0 0 0 0 0 0 2.7125 7.6417 2.0934 H 0 0 0 0 0 0 3.7789 9.0572 1.9902 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 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 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 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 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC02629882 > -47.0206 > 0.00010175 > 1 $$$$ ZINC02629883 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.5921 -14.9838 0.1029 C 0 0 0 0 0 0 0.6045 -13.5090 -0.2571 C 0 0 0 0 0 0 0.7474 -13.1278 -1.6066 C 0 0 0 0 0 0 0.7607 -11.7685 -1.9699 C 0 0 0 0 0 0 0.6262 -10.7653 -0.9818 C 0 0 0 0 0 0 0.4901 -11.1511 0.3687 C 0 0 0 0 0 0 0.4759 -12.5126 0.7382 C 0 0 0 0 0 0 0.3209 -12.8874 2.2016 C 0 0 0 0 0 0 0.6412 -9.3702 -1.2550 N 0 0 0 0 0 0 0.5863 -8.7081 -2.4254 C 0 0 0 0 0 0 0.4879 -9.2389 -3.5287 O 0 0 0 0 0 0 0.6268 -7.1813 -2.3361 C 0 0 0 0 0 0 1.2691 -6.7863 -1.1258 O 0 0 0 0 0 0 1.3705 -5.4814 -0.8222 C 0 0 0 0 0 0 0.9127 -4.5916 -1.5367 O 0 0 0 0 0 0 2.1004 -5.2615 0.4613 C 0 0 0 0 0 0 3.0842 -6.1912 0.8675 C 0 0 0 0 0 0 3.7874 -5.9857 2.0671 C 0 0 0 0 0 0 3.4894 -4.8484 2.8313 C 0 0 0 0 0 0 2.5559 -3.9517 2.4689 N 0 0 0 0 0 0 1.8836 -4.1495 1.3161 C 0 0 0 0 0 0 0.6522 -2.9112 1.0193 S 0 0 0 0 0 0 0.9266 -1.5910 2.2492 C 0 0 0 0 0 0 0.0440 -0.3562 2.0695 C 0 0 0 0 0 0 0.0985 0.5386 2.9093 O 0 0 0 0 0 0 -0.7350 -0.3316 0.9734 N 0 0 0 0 0 0 -1.6500 0.6540 0.5106 C 0 0 0 0 0 0 -2.0972 1.7542 1.2990 C 0 0 0 0 0 0 -3.0180 2.6926 0.7796 C 0 0 0 0 0 0 -3.4799 2.5038 -0.5309 C 0 0 0 0 0 0 -3.0585 1.4393 -1.2979 C 0 0 0 0 0 0 -2.1452 0.4929 -0.8073 C 0 0 0 0 0 0 -3.6567 1.4906 -2.5152 O 0 0 0 0 0 0 -4.4741 2.6329 -2.4929 C 0 0 0 0 0 0 -4.3561 3.2583 -1.2408 O 0 0 0 0 0 0 -0.3474 -15.2509 0.5870 H 0 0 0 0 0 0 0.7009 -15.6108 -0.7824 H 0 0 0 0 0 0 1.4125 -15.2188 0.7811 H 0 0 0 0 0 0 0.8495 -13.8770 -2.3781 H 0 0 0 0 0 0 0.8809 -11.5269 -3.0147 H 0 0 0 0 0 0 0.3900 -10.3968 1.1352 H 0 0 0 0 0 0 -0.5751 -13.4911 2.3475 H 0 0 0 0 0 0 1.1839 -13.4595 2.5425 H 0 0 0 0 0 0 0.2344 -12.0042 2.8348 H 0 0 0 0 0 0 0.6906 -8.7636 -0.4517 H 0 0 0 0 0 0 -0.3960 -6.8019 -2.3755 H 0 0 0 0 0 0 1.1646 -6.7841 -3.1991 H 0 0 0 0 0 0 3.3185 -7.0580 0.2663 H 0 0 0 0 0 0 4.5470 -6.6813 2.3939 H 0 0 0 0 0 0 4.0102 -4.6553 3.7576 H 0 0 0 0 0 0 1.9687 -1.2741 2.2013 H 0 0 0 0 0 0 0.7630 -1.9960 3.2482 H 0 0 0 0 0 0 -0.6156 -1.1444 0.3842 H 0 0 0 0 0 0 -1.7533 1.8999 2.3115 H 0 0 0 0 0 0 -3.3581 3.5281 1.3729 H 0 0 0 0 0 0 -1.8351 -0.3298 -1.4342 H 0 0 0 0 0 0 -5.5122 2.3440 -2.6611 H 0 0 0 0 0 0 -4.1600 3.3230 -3.2770 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 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 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 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 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC02629883 > -37.8531 > 0.000118187 > 1 $$$$ ZINC02631252 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 7.7168 -12.8738 -2.5750 C 0 0 0 0 0 0 8.3692 -11.8459 -1.6630 C 0 0 0 0 0 0 9.2656 -12.3110 -0.6891 C 0 0 0 0 0 0 9.9316 -11.4230 0.1699 C 0 0 0 0 0 0 9.7036 -10.0247 0.0644 C 0 0 0 0 0 0 8.7720 -9.5339 -0.9084 C 0 0 0 0 0 0 8.1046 -10.4565 -1.7768 C 0 0 0 0 0 0 7.1298 -9.9778 -2.8555 C 0 0 0 0 0 0 8.3810 -7.7412 -1.0623 S 0 0 0 0 0 0 8.3651 -7.3567 -2.4803 O 0 0 0 0 0 0 9.1385 -6.9182 -0.1095 O 0 0 0 0 0 0 6.7572 -7.6577 -0.5247 N 0 0 1 0 0 0 6.4724 -7.9753 0.8694 C 0 0 0 0 0 0 5.6763 -6.8669 1.5240 C 0 0 0 0 0 0 4.3129 -7.0470 1.8308 C 0 0 0 0 0 0 3.5818 -6.0032 2.4311 C 0 0 0 0 0 0 4.1993 -4.7657 2.7172 C 0 0 0 0 0 0 5.5718 -4.5953 2.4163 C 0 0 0 0 0 0 6.3031 -5.6389 1.8163 C 0 0 0 0 0 0 3.4041 -3.6705 3.3698 C 0 0 0 0 0 0 2.4869 -3.9424 4.1424 O 0 0 0 0 0 0 3.7318 -2.4328 2.9752 N 0 0 0 0 0 0 3.1941 -1.2090 3.4185 C 0 0 0 0 0 0 3.6699 -0.0809 2.8929 N 0 0 0 0 0 0 3.0623 1.0710 3.4164 C 0 0 0 0 0 0 2.1087 0.7607 4.3601 C 0 0 0 0 0 0 1.9404 -0.9541 4.6243 S 0 0 0 0 0 0 3.4746 2.4023 2.9434 C 0 0 0 0 0 0 3.0515 3.5674 3.6205 C 0 0 0 0 0 0 3.4378 4.8458 3.1707 C 0 0 0 0 0 0 4.2595 4.9853 2.0259 C 0 0 0 0 0 0 4.6800 3.8238 1.3509 C 0 0 0 0 0 0 4.2938 2.5467 1.8015 C 0 0 0 0 0 0 4.6845 6.1923 1.5161 O 0 0 0 0 0 0 4.2775 7.3803 2.1786 C 0 0 0 0 0 0 10.4760 -9.0835 0.9872 C 0 0 0 0 0 0 10.8922 -12.0182 1.1887 C 0 0 0 0 0 0 6.6421 -12.9179 -2.3964 H 0 0 0 0 0 0 7.8919 -12.6266 -3.6225 H 0 0 0 0 0 0 8.1192 -13.8730 -2.4065 H 0 0 0 0 0 0 9.4549 -13.3721 -0.6070 H 0 0 0 0 0 0 7.6815 -9.5371 -3.6861 H 0 0 0 0 0 0 6.5068 -10.7683 -3.2664 H 0 0 0 0 0 0 6.4297 -9.2365 -2.4795 H 0 0 0 0 0 0 6.3815 -6.7438 -0.7686 H 0 0 0 0 0 0 7.3995 -8.1193 1.4260 H 0 0 0 0 0 0 5.9317 -8.9212 0.9165 H 0 0 0 0 0 0 3.8214 -7.9838 1.6102 H 0 0 0 0 0 0 2.5378 -6.1507 2.6726 H 0 0 0 0 0 0 6.0815 -3.6720 2.6518 H 0 0 0 0 0 0 7.3510 -5.4999 1.5844 H 0 0 0 0 0 0 4.4562 -2.3631 2.2818 H 0 0 0 0 0 0 1.4842 1.4388 4.9190 H 0 0 0 0 0 0 2.4293 3.4923 4.4987 H 0 0 0 0 0 0 3.0903 5.7046 3.7237 H 0 0 0 0 0 0 5.3066 3.9149 0.4758 H 0 0 0 0 0 0 4.6313 1.6754 1.2598 H 0 0 0 0 0 0 3.1918 7.4861 2.1764 H 0 0 0 0 0 0 4.6424 7.4087 3.2062 H 0 0 0 0 0 0 4.6933 8.2428 1.6578 H 0 0 0 0 0 0 9.7947 -8.5447 1.6450 H 0 0 0 0 0 0 11.1992 -9.5736 1.6334 H 0 0 0 0 0 0 11.0486 -8.3666 0.3984 H 0 0 0 0 0 0 10.6058 -11.7337 2.2016 H 0 0 0 0 0 0 10.8979 -13.1077 1.1476 H 0 0 0 0 0 0 11.9112 -11.6797 0.9991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 37 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 42 1 0 0 0 8 43 1 0 0 0 8 44 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 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 52 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 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 M END > ZINC02631252 > -2.56346 > 0.000102696 > 1 > 12_R_9_13_45 $$$$ ZINC02631901 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.0735 9.7156 1.0311 C 0 0 0 0 0 0 1.0164 8.6748 1.1849 C 0 0 0 0 0 0 1.3377 8.1726 2.4644 C 0 0 0 0 0 0 2.3559 7.2091 2.6091 C 0 0 0 0 0 0 3.0482 6.7501 1.4719 C 0 0 0 0 0 0 2.7386 7.2529 0.1932 C 0 0 0 0 0 0 1.7201 8.2164 0.0504 C 0 0 0 0 0 0 4.3300 5.5103 1.6531 S 0 0 0 0 0 0 4.8619 5.5817 3.0219 O 0 0 0 0 0 0 5.2276 5.5907 0.4915 O 0 0 0 0 0 0 3.4475 4.0294 1.5216 N 0 0 1 0 0 0 2.6135 3.6356 2.6671 C 0 0 0 0 0 0 2.8987 3.6837 0.2009 C 0 0 0 0 0 0 2.7262 2.1894 -0.0108 C 0 0 0 0 0 0 1.4723 1.6571 -0.3743 C 0 0 0 0 0 0 1.3235 0.2696 -0.5670 C 0 0 0 0 0 0 2.4208 -0.6017 -0.3910 C 0 0 0 0 0 0 3.6813 -0.0599 -0.0449 C 0 0 0 0 0 0 3.8297 1.3273 0.1490 C 0 0 0 0 0 0 2.2430 -2.0765 -0.6132 C 0 0 0 0 0 0 1.4069 -2.5129 -1.4050 O 0 0 0 0 0 0 2.9946 -2.8761 0.1523 N 0 0 0 0 0 0 2.8889 -4.2620 0.0573 N 0 0 0 0 0 0 3.6825 -5.1529 0.7622 C 0 0 0 0 0 0 4.6315 -4.7553 1.6299 C 0 0 0 0 0 0 3.3831 -6.5262 0.4664 C 0 0 0 0 0 0 3.9486 -7.6758 0.9649 C 0 0 0 0 0 0 3.2686 -8.7631 0.3243 C 0 0 0 0 0 0 3.3251 -10.1759 0.3525 C 0 0 0 0 0 0 2.4600 -10.9507 -0.4526 C 0 0 0 0 0 0 1.5205 -10.3287 -1.3027 C 0 0 0 0 0 0 1.4430 -8.9231 -1.3501 C 0 0 0 0 0 0 2.3124 -8.1739 -0.5415 C 0 0 0 0 0 0 2.3917 -6.8016 -0.4459 O 0 0 0 0 0 0 0.3483 10.7174 1.1166 H 0 0 0 0 0 0 -0.5610 9.6306 0.0594 H 0 0 0 0 0 0 -0.8373 9.5983 1.8005 H 0 0 0 0 0 0 0.8097 8.5264 3.3387 H 0 0 0 0 0 0 2.6139 6.8204 3.5837 H 0 0 0 0 0 0 3.2874 6.8997 -0.6678 H 0 0 0 0 0 0 1.4864 8.6044 -0.9311 H 0 0 0 0 0 0 3.1646 3.7647 3.5992 H 0 0 0 0 0 0 1.7113 4.2456 2.7118 H 0 0 0 0 0 0 2.3244 2.5865 2.6017 H 0 0 0 0 0 0 3.5719 4.0415 -0.5794 H 0 0 0 0 0 0 1.9532 4.2069 0.0535 H 0 0 0 0 0 0 0.6194 2.3063 -0.5093 H 0 0 0 0 0 0 0.3605 -0.1322 -0.8518 H 0 0 0 0 0 0 4.5473 -0.6963 0.0642 H 0 0 0 0 0 0 4.7935 1.7368 0.4198 H 0 0 0 0 0 0 3.6362 -2.5195 0.8416 H 0 0 0 0 0 0 2.2013 -4.6212 -0.6012 H 0 0 0 0 0 0 5.2306 -5.4798 2.1608 H 0 0 0 0 0 0 4.8373 -3.7169 1.8343 H 0 0 0 0 0 0 4.7419 -7.7567 1.6895 H 0 0 0 0 0 0 4.0389 -10.6654 0.9976 H 0 0 0 0 0 0 2.5174 -12.0304 -0.4184 H 0 0 0 0 0 0 0.8623 -10.9293 -1.9158 H 0 0 0 0 0 0 0.7345 -8.4214 -1.9910 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 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 42 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 19 2 0 0 0 14 15 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 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 50 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 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 34 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 M END > ZINC02631901 > -14.0912 > 8.83773e-05 > 1 > 11_S_8_13_12 $$$$ ZINC02632106 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.8652 -0.9548 -3.4151 C 0 0 0 0 0 0 -3.7788 -1.8233 -2.5788 C 0 0 0 0 0 0 -3.6626 -3.2195 -2.5536 C 0 0 0 0 0 0 -4.5705 -3.8994 -1.7299 C 0 0 0 0 0 0 -5.4957 -3.2462 -1.0069 N 0 0 0 0 0 0 -5.5250 -1.9240 -1.1144 C 0 0 0 0 0 0 -4.7113 -1.1868 -1.8566 N 0 0 0 0 0 0 -6.4696 -1.3107 -0.3344 N 0 0 0 0 0 0 -6.9442 0.3476 -0.2700 S 0 0 0 0 0 0 -7.5210 0.5191 1.0731 O 0 0 0 0 0 0 -7.7585 0.5963 -1.4703 O 0 0 0 0 0 0 -5.4147 1.2797 -0.3560 C 0 0 0 0 0 0 -5.0539 1.9369 -1.5478 C 0 0 0 0 0 0 -3.8274 2.6259 -1.6230 C 0 0 0 0 0 0 -2.9615 2.6600 -0.5026 C 0 0 0 0 0 0 -3.3510 2.0260 0.6978 C 0 0 0 0 0 0 -4.5739 1.3303 0.7711 C 0 0 0 0 0 0 -1.7174 3.3390 -0.5042 N 0 0 0 0 0 0 -0.9198 3.6736 -1.5332 C 0 0 0 0 0 0 -1.1501 3.4121 -2.7126 O 0 0 0 0 0 0 0.3619 4.4210 -1.1553 C 0 0 0 0 0 0 0.4895 4.4104 0.2639 O 0 0 0 0 0 0 1.2814 5.3652 0.8563 C 0 0 0 0 0 0 2.3944 5.9479 0.2047 C 0 0 0 0 0 0 3.1926 6.8947 0.8734 C 0 0 0 0 0 0 2.8882 7.2598 2.1969 C 0 0 0 0 0 0 1.7839 6.6789 2.8480 C 0 0 0 0 0 0 0.9699 5.7339 2.1876 C 0 0 0 0 0 0 -0.1944 5.1526 2.8800 C 0 0 0 0 0 0 -1.4971 5.3129 2.3568 C 0 0 0 0 0 0 -2.6111 4.7447 3.0044 C 0 0 0 0 0 0 -2.4335 4.0095 4.1911 C 0 0 0 0 0 0 -1.1422 3.8496 4.7280 C 0 0 0 0 0 0 -0.0312 4.4205 4.0760 C 0 0 0 0 0 0 -4.5578 -5.4073 -1.6143 C 0 0 0 0 0 0 -1.9587 -1.4910 -3.6942 H 0 0 0 0 0 0 -3.3769 -0.6407 -4.3246 H 0 0 0 0 0 0 -2.5746 -0.0609 -2.8614 H 0 0 0 0 0 0 -2.9176 -3.7410 -3.1372 H 0 0 0 0 0 0 -7.0460 -1.9518 0.1757 H 0 0 0 0 0 0 -5.7096 1.8848 -2.4046 H 0 0 0 0 0 0 -3.5697 3.1184 -2.5490 H 0 0 0 0 0 0 -2.7089 2.0548 1.5669 H 0 0 0 0 0 0 -4.8713 0.8261 1.6788 H 0 0 0 0 0 0 -1.3137 3.5603 0.3976 H 0 0 0 0 0 0 1.2197 3.9320 -1.6184 H 0 0 0 0 0 0 0.2924 5.4391 -1.5421 H 0 0 0 0 0 0 2.6600 5.6679 -0.8035 H 0 0 0 0 0 0 4.0428 7.3354 0.3728 H 0 0 0 0 0 0 3.5004 7.9851 2.7136 H 0 0 0 0 0 0 1.5508 6.9680 3.8626 H 0 0 0 0 0 0 -1.6420 5.8800 1.4483 H 0 0 0 0 0 0 -3.6015 4.8753 2.5916 H 0 0 0 0 0 0 -3.2868 3.5741 4.6915 H 0 0 0 0 0 0 -1.0023 3.2887 5.6408 H 0 0 0 0 0 0 0.9573 4.2872 4.4915 H 0 0 0 0 0 0 -5.2171 -5.8447 -2.3636 H 0 0 0 0 0 0 -3.5522 -5.7995 -1.7650 H 0 0 0 0 0 0 -4.9008 -5.7227 -0.6286 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 39 1 0 0 0 4 5 1 0 0 0 4 35 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 40 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 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 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC02632106 > -109.289 > 8.07855e-05 > 1 $$$$ ZINC02633947 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.2001 -15.0826 0.2546 C 0 0 0 0 0 0 -0.1236 -13.6235 -0.1446 C 0 0 0 0 0 0 -0.4509 -13.2308 -1.4560 C 0 0 0 0 0 0 -0.3830 -11.8753 -1.8270 C 0 0 0 0 0 0 0.0194 -10.8930 -0.8903 C 0 0 0 0 0 0 0.3375 -11.2898 0.4328 C 0 0 0 0 0 0 0.2661 -12.6511 0.7964 C 0 0 0 0 0 0 0.7631 -10.2697 1.4765 C 0 0 0 0 0 0 0.0908 -9.5076 -1.2010 N 0 0 0 0 0 0 0.1333 -8.8771 -2.3883 C 0 0 0 0 0 0 0.0877 -9.4334 -3.4826 O 0 0 0 0 0 0 0.2475 -7.3529 -2.3271 C 0 0 0 0 0 0 0.8693 -6.9728 -1.1013 O 0 0 0 0 0 0 1.0121 -5.6725 -0.7996 C 0 0 0 0 0 0 0.6140 -4.7679 -1.5308 O 0 0 0 0 0 0 1.7057 -5.4795 0.5078 C 0 0 0 0 0 0 2.6437 -6.4426 0.9433 C 0 0 0 0 0 0 3.3101 -6.2656 2.1681 C 0 0 0 0 0 0 3.0236 -5.1212 2.9264 C 0 0 0 0 0 0 2.1339 -4.1926 2.5355 N 0 0 0 0 0 0 1.4963 -4.3636 1.3590 C 0 0 0 0 0 0 0.3173 -3.0848 1.0244 S 0 0 0 0 0 0 0.5934 -1.7772 2.2674 C 0 0 0 0 0 0 -0.2406 -0.5130 2.0617 C 0 0 0 0 0 0 -0.1846 0.3777 2.9058 O 0 0 0 0 0 0 -0.9806 -0.4597 0.9399 N 0 0 0 0 0 0 -1.8456 0.5572 0.4497 C 0 0 0 0 0 0 -2.2833 1.6692 1.2269 C 0 0 0 0 0 0 -3.1538 2.6394 0.6798 C 0 0 0 0 0 0 -3.5757 2.4703 -0.6468 C 0 0 0 0 0 0 -3.1633 1.3947 -1.4033 C 0 0 0 0 0 0 -2.2996 0.4170 -0.8853 C 0 0 0 0 0 0 -3.7167 1.4697 -2.6404 O 0 0 0 0 0 0 -4.4960 2.6386 -2.6416 C 0 0 0 0 0 0 -4.4010 3.2557 -1.3835 O 0 0 0 0 0 0 0.5466 -15.3184 1.0133 H 0 0 0 0 0 0 -1.1864 -15.3105 0.6593 H 0 0 0 0 0 0 -0.0225 -15.7315 -0.6036 H 0 0 0 0 0 0 -0.7594 -13.9652 -2.1859 H 0 0 0 0 0 0 -0.6538 -11.6150 -2.8388 H 0 0 0 0 0 0 0.5103 -12.9552 1.8041 H 0 0 0 0 0 0 -0.0391 -9.5550 1.6619 H 0 0 0 0 0 0 1.0064 -10.7497 2.4248 H 0 0 0 0 0 0 1.6482 -9.7275 1.1428 H 0 0 0 0 0 0 0.1969 -8.8891 -0.4131 H 0 0 0 0 0 0 -0.7530 -6.9238 -2.4071 H 0 0 0 0 0 0 0.8337 -6.9985 -3.1770 H 0 0 0 0 0 0 2.8702 -7.3142 0.3460 H 0 0 0 0 0 0 4.0350 -6.9865 2.5180 H 0 0 0 0 0 0 3.5178 -4.9486 3.8712 H 0 0 0 0 0 0 1.6465 -1.4953 2.2563 H 0 0 0 0 0 0 0.3821 -2.1786 3.2588 H 0 0 0 0 0 0 -0.8685 -1.2745 0.3522 H 0 0 0 0 0 0 -1.9704 1.8001 2.2513 H 0 0 0 0 0 0 -3.4865 3.4838 1.2645 H 0 0 0 0 0 0 -1.9953 -0.4137 -1.5046 H 0 0 0 0 0 0 -5.5366 2.3849 -2.8470 H 0 0 0 0 0 0 -4.1321 3.3203 -3.4114 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 39 1 0 0 0 4 5 1 0 0 0 4 40 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 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 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 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 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 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC02633947 > -40.576 > 7.19065e-05 > 1 $$$$ ZINC02636442 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 1.4161 13.2184 -0.0763 C 0 0 0 0 0 0 2.0071 11.8457 -0.0262 C 0 0 0 0 0 0 1.4016 10.6231 -0.0171 C 0 0 0 0 0 0 2.4105 9.6183 0.0447 C 0 0 0 0 0 0 3.6269 10.2619 0.0661 C 0 0 0 0 0 0 3.3756 11.6310 0.0275 N 0 0 0 0 0 0 4.3481 12.6523 0.0423 C 0 0 0 0 0 0 4.9154 13.0614 1.2758 C 0 0 0 0 0 0 5.8912 14.0838 1.3115 C 0 0 0 0 0 0 6.2691 14.6685 0.0918 C 0 0 0 0 0 0 5.7163 14.2692 -1.1084 C 0 0 0 0 0 0 4.7463 13.2565 -1.1727 C 0 0 0 0 0 0 6.2566 14.9934 -2.1210 O 0 0 0 0 0 0 7.1772 15.8676 -1.5195 C 0 0 0 0 0 0 7.1733 15.6551 -0.1308 O 0 0 0 0 0 0 5.0271 9.7156 0.1196 C 0 0 0 0 0 0 2.2532 8.1397 0.0844 C 0 0 0 0 0 0 3.2057 7.3608 0.1703 O 0 0 0 0 0 0 0.8162 7.6187 0.0180 C 0 0 0 0 0 0 0.8042 6.1989 0.0339 O 0 0 0 0 0 0 -0.3647 5.5574 0.0210 C 0 0 0 0 0 0 -1.4540 6.1318 0.0039 O 0 0 0 0 0 0 -0.2148 4.0753 0.0349 C 0 0 0 0 0 0 1.0562 3.4497 0.0946 C 0 0 0 0 0 0 1.1649 2.0438 0.1089 C 0 0 0 0 0 0 0.0043 1.2472 0.0646 C 0 0 0 0 0 0 -1.2588 1.8637 0.0040 C 0 0 0 0 0 0 -1.3741 3.2669 -0.0119 C 0 0 0 0 0 0 -2.7313 0.8447 -0.0346 S 0 0 0 0 0 0 -3.8706 1.6722 -0.4559 O 0 0 0 0 0 0 -2.4248 -0.4234 -0.7098 O 0 0 0 0 0 0 -2.9637 0.4753 1.6184 N 0 0 1 0 0 0 -3.3690 1.5356 2.5334 C 0 0 0 0 0 0 -4.0539 0.9656 3.7575 C 0 0 0 0 0 0 -5.4573 1.0311 3.8842 C 0 0 0 0 0 0 -6.0900 0.4866 5.0188 C 0 0 0 0 0 0 -5.3225 -0.1287 6.0269 C 0 0 0 0 0 0 -3.9219 -0.2024 5.8990 C 0 0 0 0 0 0 -3.2886 0.3419 4.7646 C 0 0 0 0 0 0 1.7435 13.8157 0.7750 H 0 0 0 0 0 0 1.7121 13.7367 -0.9886 H 0 0 0 0 0 0 0.3272 13.1759 -0.0547 H 0 0 0 0 0 0 0.3321 10.4712 -0.0485 H 0 0 0 0 0 0 4.5975 12.5859 2.1923 H 0 0 0 0 0 0 6.3330 14.4065 2.2424 H 0 0 0 0 0 0 4.3200 12.9486 -2.1156 H 0 0 0 0 0 0 6.8958 16.8996 -1.7330 H 0 0 0 0 0 0 8.1754 15.6773 -1.9160 H 0 0 0 0 0 0 5.1839 8.9826 -0.6719 H 0 0 0 0 0 0 5.7904 10.4831 -0.0017 H 0 0 0 0 0 0 5.2072 9.2172 1.0722 H 0 0 0 0 0 0 0.3433 7.9863 -0.8935 H 0 0 0 0 0 0 0.2572 8.0092 0.8693 H 0 0 0 0 0 0 1.9624 4.0399 0.1299 H 0 0 0 0 0 0 2.1388 1.5772 0.1533 H 0 0 0 0 0 0 0.0705 0.1685 0.0758 H 0 0 0 0 0 0 -2.3575 3.7138 -0.0616 H 0 0 0 0 0 0 -3.5241 -0.3678 1.7274 H 0 0 0 0 0 0 -2.4947 2.1175 2.8276 H 0 0 0 0 0 0 -4.0484 2.2231 2.0264 H 0 0 0 0 0 0 -6.0540 1.4958 3.1119 H 0 0 0 0 0 0 -7.1650 0.5387 5.1147 H 0 0 0 0 0 0 -5.8086 -0.5473 6.8963 H 0 0 0 0 0 0 -3.3334 -0.6790 6.6697 H 0 0 0 0 0 0 -2.2143 0.2771 4.6658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 43 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 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 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 46 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 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 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC02636442 > 5.2049 > 0.00012369 > 1 > 32_R_29_33_58 $$$$ ZINC02639593 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -10.2619 -3.1014 -2.2845 C 0 0 0 0 0 0 -10.4020 -4.0619 -1.2020 N 0 0 0 0 0 0 -11.4550 -4.8483 -0.8828 C 0 0 0 0 0 0 -11.2047 -5.6420 0.1653 N 0 0 0 0 0 0 -9.9299 -5.3365 0.5797 N 0 0 0 0 0 0 -9.5022 -4.3917 -0.2570 C 0 0 0 0 0 0 -7.9134 -3.6269 -0.1775 S 0 0 0 0 0 0 -7.2707 -4.4480 1.3245 C 0 0 0 0 0 0 -5.8703 -4.0048 1.7494 C 0 0 0 0 0 0 -5.3013 -4.6133 2.6518 O 0 0 0 0 0 0 -5.3402 -2.9644 1.0828 N 0 0 0 0 0 0 -4.0800 -2.3304 1.2480 C 0 0 0 0 0 0 -3.3290 -2.3863 2.4458 C 0 0 0 0 0 0 -2.0968 -1.7110 2.5442 C 0 0 0 0 0 0 -1.5896 -0.9770 1.4512 C 0 0 0 0 0 0 -2.3532 -0.8996 0.2637 C 0 0 0 0 0 0 -3.5882 -1.5705 0.1659 C 0 0 0 0 0 0 -0.2780 -0.2568 1.5796 C 0 0 0 0 0 0 0.0602 0.2372 2.6530 O 0 0 0 0 0 0 0.4812 -0.2911 0.4715 N 0 0 0 0 0 0 1.7510 0.2986 0.2286 C 0 0 0 0 0 0 2.4905 -0.1823 -0.8719 C 0 0 0 0 0 0 3.7491 0.3657 -1.1872 C 0 0 0 0 0 0 4.2895 1.4167 -0.4070 C 0 0 0 0 0 0 3.5432 1.9018 0.6837 C 0 0 0 0 0 0 2.2854 1.3556 1.0021 C 0 0 0 0 0 0 5.5093 2.0115 -0.6427 O 0 0 0 0 0 0 6.2968 1.5238 -1.7188 C 0 0 0 0 0 0 -12.7309 -4.8889 -1.5955 C 0 0 0 0 0 0 -13.1622 -6.1227 -2.1279 C 0 0 0 0 0 0 -14.3798 -6.2135 -2.8260 C 0 0 0 0 0 0 -15.1748 -5.0661 -2.9915 C 0 0 0 0 0 0 -14.7570 -3.8330 -2.4553 C 0 0 0 0 0 0 -13.5323 -3.7286 -1.7463 C 0 0 0 0 0 0 -13.0790 -2.5494 -1.1894 O 0 0 0 0 0 0 -13.9268 -1.4107 -1.2279 C 0 0 0 0 0 0 -9.2709 -3.1825 -2.7309 H 0 0 0 0 0 0 -11.0040 -3.2881 -3.0604 H 0 0 0 0 0 0 -10.3992 -2.0927 -1.8948 H 0 0 0 0 0 0 -7.2530 -5.5267 1.1639 H 0 0 0 0 0 0 -7.9507 -4.2610 2.1564 H 0 0 0 0 0 0 -5.9174 -2.6349 0.3229 H 0 0 0 0 0 0 -3.6841 -2.9319 3.3078 H 0 0 0 0 0 0 -1.5361 -1.7573 3.4678 H 0 0 0 0 0 0 -2.0081 -0.3122 -0.5748 H 0 0 0 0 0 0 -4.1554 -1.4959 -0.7506 H 0 0 0 0 0 0 0.1029 -0.8577 -0.2689 H 0 0 0 0 0 0 2.1040 -0.9839 -1.4838 H 0 0 0 0 0 0 4.2809 -0.0385 -2.0343 H 0 0 0 0 0 0 3.9415 2.7060 1.2848 H 0 0 0 0 0 0 1.7484 1.7700 1.8424 H 0 0 0 0 0 0 7.2306 2.0842 -1.7635 H 0 0 0 0 0 0 6.5502 0.4716 -1.5827 H 0 0 0 0 0 0 5.7886 1.6537 -2.6752 H 0 0 0 0 0 0 -12.5518 -7.0046 -1.9933 H 0 0 0 0 0 0 -14.7034 -7.1624 -3.2297 H 0 0 0 0 0 0 -16.1117 -5.1324 -3.5258 H 0 0 0 0 0 0 -15.4012 -2.9798 -2.6010 H 0 0 0 0 0 0 -14.1074 -1.0827 -2.2523 H 0 0 0 0 0 0 -14.8805 -1.6051 -0.7350 H 0 0 0 0 0 0 -13.4459 -0.5876 -0.6995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 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 40 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 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 18 1 0 0 0 16 17 1 0 0 0 16 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 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 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02639593 > 13.3027 > 8.49723e-05 > 1 $$$$ ZINC02642186 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -8.3948 5.0428 -5.0860 C 0 0 0 0 0 0 -9.3598 4.3208 -4.1600 C 0 0 0 0 0 0 -10.6225 3.9293 -4.6539 C 0 0 0 0 0 0 -11.5382 3.2608 -3.8205 C 0 0 0 0 0 0 -11.1928 2.9772 -2.4870 C 0 0 0 0 0 0 -9.9348 3.3637 -1.9886 C 0 0 0 0 0 0 -9.0116 4.0446 -2.8140 C 0 0 0 0 0 0 -7.7920 4.4005 -2.3608 N 0 0 0 0 0 0 -7.2983 4.9287 -1.1923 C 0 0 0 0 0 0 -6.0309 5.2858 -1.2775 N 0 0 0 0 0 0 -5.5744 5.7894 -0.1345 C 0 0 0 0 0 0 -6.2440 5.9597 1.0008 N 0 0 0 0 0 0 -7.4924 5.5614 0.8925 C 0 0 0 0 0 0 -8.1032 5.0335 -0.1448 N 0 0 0 0 0 0 -8.2479 5.7137 2.0102 N 0 0 0 0 0 0 -4.1167 6.1852 -0.1148 C 0 0 0 0 0 0 -3.1125 4.7479 0.3468 S 0 0 0 0 0 0 -1.4364 5.4708 0.2710 C 0 0 0 0 0 0 -1.2126 6.7162 -0.0301 N 0 0 0 0 0 0 0.0978 7.2002 -0.0310 C 0 0 0 0 0 0 0.3339 8.5508 -0.3596 C 0 0 0 0 0 0 1.6462 9.0623 -0.3603 C 0 0 0 0 0 0 2.7300 8.2256 -0.0317 C 0 0 0 0 0 0 2.4999 6.8757 0.2973 C 0 0 0 0 0 0 1.1840 6.3630 0.2977 C 0 0 0 0 0 0 0.9012 4.9286 0.6369 C 0 0 0 0 0 0 1.8360 4.1794 0.9382 O 0 0 0 0 0 0 -0.4043 4.5396 0.5900 N 0 0 0 0 0 0 -0.6882 3.1609 0.8355 C 0 0 0 0 0 0 -0.7665 2.6758 2.1594 C 0 0 0 0 0 0 -1.0579 1.3194 2.3922 C 0 0 0 0 0 0 -1.2717 0.4428 1.3107 C 0 0 0 0 0 0 -1.1916 0.9156 -0.0229 C 0 0 0 0 0 0 -0.8967 2.2749 -0.2462 C 0 0 0 0 0 0 -1.3862 0.1309 -1.1383 O 0 0 0 0 0 0 -1.6704 -1.2469 -0.9461 C 0 0 0 0 0 0 -7.5067 4.4345 -5.2579 H 0 0 0 0 0 0 -8.8517 5.2526 -6.0532 H 0 0 0 0 0 0 -8.0881 5.9936 -4.6489 H 0 0 0 0 0 0 -10.8971 4.1401 -5.6771 H 0 0 0 0 0 0 -12.5038 2.9644 -4.2043 H 0 0 0 0 0 0 -11.8903 2.4614 -1.8438 H 0 0 0 0 0 0 -9.6848 3.1299 -0.9642 H 0 0 0 0 0 0 -7.1029 4.4716 -3.0879 H 0 0 0 0 0 0 -7.7579 5.8781 2.8728 H 0 0 0 0 0 0 -9.1250 5.2213 2.0321 H 0 0 0 0 0 0 -3.9560 6.9950 0.5979 H 0 0 0 0 0 0 -3.8155 6.5486 -1.0979 H 0 0 0 0 0 0 -0.4918 9.2007 -0.6117 H 0 0 0 0 0 0 1.8211 10.0980 -0.6130 H 0 0 0 0 0 0 3.7371 8.6174 -0.0323 H 0 0 0 0 0 0 3.3328 6.2332 0.5480 H 0 0 0 0 0 0 -0.5998 3.3380 2.9972 H 0 0 0 0 0 0 -1.1154 0.9481 3.4050 H 0 0 0 0 0 0 -1.4928 -0.5899 1.5316 H 0 0 0 0 0 0 -0.8334 2.6343 -1.2631 H 0 0 0 0 0 0 -0.8563 -1.7529 -0.4255 H 0 0 0 0 0 0 -2.5989 -1.3886 -0.3915 H 0 0 0 0 0 0 -1.7899 -1.7282 -1.9167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 44 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 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 17 18 1 0 0 0 18 28 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 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC02642186 > -183.118 > 6.12882e-05 > 1 $$$$ ZINC02642319 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.7874 -3.2896 1.2092 C 0 0 0 0 0 0 0.1271 -2.8884 -0.1331 C 0 0 2 0 0 0 -0.8968 -3.1871 0.0764 H 0 0 0 0 0 0 0.6307 -3.7624 -1.3025 C 0 0 0 0 0 0 1.9805 -3.4554 -1.5975 O 0 0 0 0 0 0 2.5111 -4.2403 -2.6504 C 0 0 0 0 0 0 0.1574 -1.4290 -0.4804 N 0 0 0 0 0 0 1.2716 -0.6723 -0.2300 C 0 0 0 0 0 0 2.3352 -1.1025 0.2210 O 0 0 0 0 0 0 1.1537 0.8047 -0.4741 C 0 0 0 0 0 0 2.2041 1.6933 -0.1524 C 0 0 0 0 0 0 2.0569 3.0747 -0.3848 C 0 0 0 0 0 0 0.8607 3.5692 -0.9389 C 0 0 0 0 0 0 -0.1855 2.6832 -1.2611 C 0 0 0 0 0 0 -0.0413 1.3001 -1.0289 C 0 0 0 0 0 0 -1.0822 0.4394 -1.3695 N 0 0 0 0 0 0 -0.9739 -0.8347 -1.1370 C 0 0 0 0 0 0 -2.2870 -1.9962 -1.6741 S 0 0 0 0 0 0 -3.4500 -0.8534 -2.4856 C 0 0 0 0 0 0 -4.6926 -1.5566 -3.0526 C 0 0 0 0 0 0 -4.6191 -2.7794 -3.2276 O 0 0 0 0 0 0 -5.9394 -0.7579 -3.3464 C 0 0 0 0 0 0 -7.1775 -1.3658 -3.3586 C 0 0 0 0 0 0 -8.3548 -0.6515 -3.6114 N 0 0 0 0 0 0 -8.3241 0.7490 -3.8076 C 0 0 0 0 0 0 -9.3511 1.3937 -4.0359 O 0 0 0 0 0 0 -7.0701 1.3733 -3.7701 N 0 0 0 0 0 0 -5.8502 0.6963 -3.5855 C 0 0 0 0 0 0 -4.7914 1.3278 -3.6510 O 0 0 0 0 0 0 -7.0140 2.8077 -3.9949 C 0 0 0 0 0 0 -9.6908 -1.2320 -3.6000 C 0 0 0 0 0 0 -10.5118 -0.9352 -2.3516 C 0 0 0 0 0 0 -9.9582 -1.1366 -1.0686 C 0 0 0 0 0 0 -10.7217 -0.8663 0.0836 C 0 0 0 0 0 0 -12.0425 -0.3946 -0.0414 C 0 0 0 0 0 0 -12.5993 -0.1938 -1.3191 C 0 0 0 0 0 0 -11.8363 -0.4650 -2.4716 C 0 0 0 0 0 0 -7.3364 -2.7229 -3.0816 N 0 0 0 0 0 0 0.4718 -4.2890 1.5095 H 0 0 0 0 0 0 1.8753 -3.3231 1.1437 H 0 0 0 0 0 0 0.5145 -2.6060 2.0134 H 0 0 0 0 0 0 0.5406 -4.8176 -1.0391 H 0 0 0 0 0 0 0.0222 -3.6076 -2.1940 H 0 0 0 0 0 0 1.9565 -4.0862 -3.5769 H 0 0 0 0 0 0 3.5485 -3.9571 -2.8289 H 0 0 0 0 0 0 2.4909 -5.3020 -2.4010 H 0 0 0 0 0 0 3.1229 1.3147 0.2735 H 0 0 0 0 0 0 2.8616 3.7524 -0.1382 H 0 0 0 0 0 0 0.7457 4.6279 -1.1195 H 0 0 0 0 0 0 -1.0992 3.0682 -1.6910 H 0 0 0 0 0 0 -3.7553 -0.0980 -1.7613 H 0 0 0 0 0 0 -2.9275 -0.3436 -3.2954 H 0 0 0 0 0 0 -6.2318 3.2380 -3.3673 H 0 0 0 0 0 0 -6.8028 2.9545 -5.0547 H 0 0 0 0 0 0 -7.9584 3.2738 -3.7108 H 0 0 0 0 0 0 -10.1931 -0.8677 -4.4991 H 0 0 0 0 0 0 -9.6125 -2.3057 -3.7502 H 0 0 0 0 0 0 -8.9463 -1.5001 -0.9640 H 0 0 0 0 0 0 -10.2942 -1.0203 1.0637 H 0 0 0 0 0 0 -12.6280 -0.1848 0.8420 H 0 0 0 0 0 0 -13.6112 0.1721 -1.4161 H 0 0 0 0 0 0 -12.2690 -0.2999 -3.4479 H 0 0 0 0 0 0 -6.5120 -3.3217 -3.0533 H 0 0 0 0 0 0 -8.2196 -3.2057 -3.1583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 17 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 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 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 51 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 28 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 31 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC02642319 > 2_R_7_4_1_3 > 52.4484 > 5.1129e-05 > 1 > 2_R_7_4_1_3 $$$$ ZINC02642450 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -1.2129 -10.6460 -2.2528 C 0 0 0 0 0 0 -1.4486 -9.1529 -1.9851 C 0 0 0 0 0 0 -2.5575 -8.6106 -2.9018 C 0 0 0 0 0 0 -1.7316 -8.9136 -0.4824 C 0 0 0 0 0 0 -1.8651 -7.5101 -0.1107 N 0 0 0 0 0 0 -0.7644 -6.6742 0.1028 C 0 0 0 0 0 0 -0.9021 -5.3581 0.4856 C 0 0 0 0 0 0 -2.2557 -4.8023 0.6701 C 0 0 0 0 0 0 -2.4915 -3.6550 1.0600 O 0 0 0 0 0 0 -3.3286 -5.6728 0.4007 N 0 0 0 0 0 0 -3.1859 -7.0171 0.0269 C 0 0 0 0 0 0 -4.1714 -7.7330 -0.1680 O 0 0 0 0 0 0 -4.6677 -5.1347 0.5697 C 0 0 0 0 0 0 0.3109 -4.4866 0.6826 C 0 0 0 0 0 0 1.4220 -4.9414 0.9827 O 0 0 0 0 0 0 0.1974 -2.9681 0.4758 C 0 0 0 0 0 0 1.8017 -2.1667 0.1432 S 0 0 0 0 0 0 1.2362 -0.5063 -0.0301 C 0 0 0 0 0 0 -0.0455 -0.1381 -0.0987 N 0 0 0 0 0 0 -0.0413 1.2454 -0.2107 N 0 0 0 0 0 0 1.2430 1.6293 -0.2150 C 0 0 0 0 0 0 2.0516 0.5573 -0.1026 N 0 0 0 0 0 0 3.4623 0.5514 -0.0253 C 0 0 0 0 0 0 4.1112 1.1591 1.0714 C 0 0 0 0 0 0 5.5178 1.1713 1.1401 C 0 0 0 0 0 0 6.2792 0.5760 0.1156 C 0 0 0 0 0 0 5.6344 -0.0319 -0.9792 C 0 0 0 0 0 0 4.2279 -0.0437 -1.0515 C 0 0 0 0 0 0 1.6491 3.0322 -0.3156 C 0 0 0 0 0 0 2.7154 3.4297 -1.1511 C 0 0 0 0 0 0 3.1011 4.7828 -1.2249 C 0 0 0 0 0 0 2.4198 5.7652 -0.4644 C 0 0 0 0 0 0 1.3511 5.3634 0.3607 C 0 0 0 0 0 0 0.9658 4.0109 0.4352 C 0 0 0 0 0 0 2.7296 7.1071 -0.4736 O 0 0 0 0 0 0 3.7915 7.5443 -1.3087 C 0 0 0 0 0 0 0.4804 -7.2573 -0.1269 N 0 0 0 0 0 0 -2.1014 -11.2349 -2.0217 H 0 0 0 0 0 0 -0.9598 -10.8247 -3.2983 H 0 0 0 0 0 0 -0.3919 -11.0321 -1.6479 H 0 0 0 0 0 0 -0.5290 -8.6301 -2.2508 H 0 0 0 0 0 0 -3.5246 -9.0522 -2.6578 H 0 0 0 0 0 0 -2.6556 -7.5287 -2.8143 H 0 0 0 0 0 0 -2.3470 -8.8287 -3.9490 H 0 0 0 0 0 0 -0.9299 -9.3092 0.1412 H 0 0 0 0 0 0 -2.6124 -9.4640 -0.1485 H 0 0 0 0 0 0 -4.7026 -4.1489 0.1020 H 0 0 0 0 0 0 -5.4108 -5.7664 0.0833 H 0 0 0 0 0 0 -4.8511 -5.0725 1.6432 H 0 0 0 0 0 0 -0.2401 -2.5173 1.3669 H 0 0 0 0 0 0 -0.4740 -2.7663 -0.3591 H 0 0 0 0 0 0 3.5341 1.6197 1.8607 H 0 0 0 0 0 0 6.0126 1.6366 1.9805 H 0 0 0 0 0 0 7.3587 0.5830 0.1711 H 0 0 0 0 0 0 6.2188 -0.4924 -1.7628 H 0 0 0 0 0 0 3.7402 -0.5142 -1.8935 H 0 0 0 0 0 0 3.2427 2.6974 -1.7442 H 0 0 0 0 0 0 3.9230 5.0409 -1.8747 H 0 0 0 0 0 0 0.8203 6.1037 0.9415 H 0 0 0 0 0 0 0.1411 3.7219 1.0714 H 0 0 0 0 0 0 4.7384 7.0842 -1.0233 H 0 0 0 0 0 0 3.5867 7.3310 -2.3587 H 0 0 0 0 0 0 3.9066 8.6235 -1.2085 H 0 0 0 0 0 0 1.3156 -6.7640 0.1854 H 0 0 0 0 0 0 0.5888 -8.2501 -0.2698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 11 1 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 14 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 47 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 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 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 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 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 M END > ZINC02642450 > 62.341 > 7.61987e-05 > 1 $$$$ ZINC02642472 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 3.8997 1.3697 0.7897 C 0 0 0 0 0 0 3.1138 2.6851 0.7275 C 0 0 0 0 0 0 1.6083 2.4874 0.9772 C 0 0 0 0 0 0 0.8877 3.7637 0.9447 N 0 0 0 0 0 0 0.2504 4.1835 -0.1797 C 0 0 0 0 0 0 0.2570 3.5599 -1.2412 O 0 0 0 0 0 0 -0.4970 5.4848 -0.0485 C 0 0 0 0 0 0 -1.2551 5.9639 -1.1412 C 0 0 0 0 0 0 -1.9843 7.1600 -1.0355 C 0 0 0 0 0 0 -1.9646 7.8793 0.1699 C 0 0 0 0 0 0 -1.2105 7.4113 1.2627 C 0 0 0 0 0 0 -0.4487 6.2143 1.1737 C 0 0 0 0 0 0 0.3879 5.6363 2.2775 C 0 0 0 0 0 0 0.9708 4.4861 2.1187 N 0 0 0 0 0 0 0.6101 6.3593 3.5747 C 0 0 0 0 0 0 0.2443 7.5058 3.8277 O 0 0 0 0 0 0 1.3118 5.5983 4.4367 O 0 0 0 0 0 0 1.7132 6.1059 5.7050 C 0 0 0 0 0 0 2.7045 5.1292 6.3487 C 0 0 0 0 0 0 3.1374 5.3650 7.4742 O 0 0 0 0 0 0 3.0454 4.0617 5.6033 N 0 0 0 0 0 0 3.9416 2.9933 5.8671 C 0 0 0 0 0 0 4.4802 2.7080 7.1440 C 0 0 0 0 0 0 5.3553 1.6178 7.3188 C 0 0 0 0 0 0 5.7122 0.7988 6.2219 C 0 0 0 0 0 0 5.1541 1.0729 4.9552 C 0 0 0 0 0 0 4.2786 2.1613 4.7795 C 0 0 0 0 0 0 6.6342 -0.3759 6.3927 C 0 0 0 0 0 0 6.5063 -1.3716 5.6826 O 0 0 0 0 0 0 7.6073 -0.1895 7.2971 N 0 0 0 0 0 0 8.6327 -1.0590 7.7518 C 0 0 0 0 0 0 8.8193 -2.3850 7.2917 C 0 0 0 0 0 0 9.8669 -3.1707 7.8057 C 0 0 0 0 0 0 10.7314 -2.6408 8.7797 C 0 0 0 0 0 0 10.5493 -1.3242 9.2426 C 0 0 0 0 0 0 9.4975 -0.5224 8.7328 C 0 0 0 0 0 0 9.2523 0.7753 9.1388 O 0 0 0 0 0 0 10.1108 1.3472 10.1152 C 0 0 0 0 0 0 4.9628 1.5431 0.6200 H 0 0 0 0 0 0 3.7937 0.8867 1.7614 H 0 0 0 0 0 0 3.5542 0.6687 0.0290 H 0 0 0 0 0 0 3.5222 3.3824 1.4599 H 0 0 0 0 0 0 3.2624 3.1456 -0.2504 H 0 0 0 0 0 0 1.1983 1.7842 0.2491 H 0 0 0 0 0 0 1.4535 2.0167 1.9494 H 0 0 0 0 0 0 -1.2826 5.4058 -2.0673 H 0 0 0 0 0 0 -2.5633 7.5188 -1.8747 H 0 0 0 0 0 0 -2.5323 8.7945 0.2600 H 0 0 0 0 0 0 -1.2541 8.0083 2.1579 H 0 0 0 0 0 0 2.1992 7.0781 5.6035 H 0 0 0 0 0 0 0.8462 6.2286 6.3559 H 0 0 0 0 0 0 2.6024 4.0602 4.6952 H 0 0 0 0 0 0 4.2283 3.3028 8.0091 H 0 0 0 0 0 0 5.7359 1.4130 8.3091 H 0 0 0 0 0 0 5.4017 0.4423 4.1122 H 0 0 0 0 0 0 3.8703 2.3502 3.7975 H 0 0 0 0 0 0 7.6180 0.7159 7.7411 H 0 0 0 0 0 0 8.1751 -2.8256 6.5465 H 0 0 0 0 0 0 10.0048 -4.1817 7.4501 H 0 0 0 0 0 0 11.5355 -3.2459 9.1733 H 0 0 0 0 0 0 11.2320 -0.9539 9.9914 H 0 0 0 0 0 0 9.7910 2.3685 10.3217 H 0 0 0 0 0 0 10.0712 0.7939 11.0545 H 0 0 0 0 0 0 11.1425 1.3905 9.7632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 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 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 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 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC02642472 > 45.2826 > 9.86026e-05 > 1 $$$$ ZINC02645056 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 -5.3801 4.3275 4.2750 C 0 0 0 0 0 0 -3.9174 4.7355 4.3071 C 0 0 0 0 0 0 -3.1421 4.3774 5.4299 C 0 0 0 0 0 0 -1.7720 4.6953 5.4929 C 0 0 0 0 0 0 -1.1389 5.3897 4.4348 C 0 0 0 0 0 0 -1.9282 5.7727 3.3262 C 0 0 0 0 0 0 -3.2989 5.4505 3.2488 C 0 0 0 0 0 0 -4.1609 5.9010 1.7215 S 0 0 0 0 0 0 -3.3753 6.8965 0.9768 O 0 0 0 0 0 0 -5.5970 6.0981 1.9638 O 0 0 0 0 0 0 -4.0654 4.4491 0.7972 N 0 0 0 0 0 0 -2.9943 3.6478 0.6845 C 0 0 0 0 0 0 -3.1253 2.2619 0.9072 C 0 0 0 0 0 0 -1.9857 1.4328 0.8906 C 0 0 0 0 0 0 -0.7055 1.9795 0.6542 C 0 0 0 0 0 0 -0.5891 3.3578 0.3637 C 0 0 0 0 0 0 -1.7266 4.1848 0.3793 C 0 0 0 0 0 0 0.5081 1.0984 0.7004 C 0 0 0 0 0 0 0.4662 -0.0887 0.3773 O 0 0 0 0 0 0 1.6089 1.6672 1.1950 N 0 0 0 0 0 0 2.7701 0.9141 1.3862 N 0 0 0 0 0 0 3.8079 1.4757 2.0087 C 0 0 0 0 0 0 3.7584 2.6341 2.4268 O 0 0 0 0 0 0 5.0615 0.6143 2.2082 C 0 0 0 0 0 0 6.3353 1.3072 1.9748 N 0 0 0 0 0 0 6.8856 1.9875 3.1490 C 0 0 0 0 0 0 8.4140 1.9502 3.1341 C 0 0 0 0 0 0 8.9383 2.5843 1.8442 C 0 0 0 0 0 0 8.1714 2.1073 0.6204 C 0 0 0 0 0 0 6.8939 1.4921 0.7441 C 0 0 0 0 0 0 6.2333 1.0797 -0.4404 C 0 0 0 0 0 0 6.8202 1.2716 -1.7054 C 0 0 0 0 0 0 8.0819 1.8804 -1.8123 C 0 0 0 0 0 0 8.7537 2.2977 -0.6502 C 0 0 0 0 0 0 0.3654 5.7147 4.4410 C 0 0 0 0 0 0 0.5687 7.2371 4.3109 C 0 0 0 0 0 0 1.0748 5.2541 5.7324 C 0 0 0 0 0 0 1.0446 5.0026 3.2540 C 0 0 0 0 0 0 -5.6209 3.8140 3.3443 H 0 0 0 0 0 0 -5.6243 3.6520 5.0950 H 0 0 0 0 0 0 -6.0216 5.2048 4.3661 H 0 0 0 0 0 0 -3.5919 3.8388 6.2517 H 0 0 0 0 0 0 -1.2252 4.3818 6.3688 H 0 0 0 0 0 0 -1.4787 6.2983 2.4977 H 0 0 0 0 0 0 -4.9621 3.9973 0.7380 H 0 0 0 0 0 0 -4.0893 1.8266 1.1267 H 0 0 0 0 0 0 -2.0898 0.3746 1.0870 H 0 0 0 0 0 0 0.3717 3.7978 0.1381 H 0 0 0 0 0 0 -1.6148 5.2397 0.1714 H 0 0 0 0 0 0 1.7143 2.6093 1.5500 H 0 0 0 0 0 0 2.6781 -0.0287 1.0293 H 0 0 0 0 0 0 5.0233 0.2268 3.2265 H 0 0 0 0 0 0 5.0099 -0.2789 1.5850 H 0 0 0 0 0 0 6.5343 3.0211 3.1482 H 0 0 0 0 0 0 6.5298 1.5446 4.0799 H 0 0 0 0 0 0 8.8272 2.4580 4.0059 H 0 0 0 0 0 0 8.7434 0.9117 3.1898 H 0 0 0 0 0 0 8.8330 3.6682 1.8992 H 0 0 0 0 0 0 10.0011 2.3713 1.7270 H 0 0 0 0 0 0 5.2610 0.6167 -0.4103 H 0 0 0 0 0 0 6.2982 0.9524 -2.5955 H 0 0 0 0 0 0 8.5327 2.0297 -2.7830 H 0 0 0 0 0 0 9.7219 2.7687 -0.7366 H 0 0 0 0 0 0 0.0782 7.7701 5.1263 H 0 0 0 0 0 0 1.6265 7.5010 4.3371 H 0 0 0 0 0 0 0.1673 7.6305 3.3771 H 0 0 0 0 0 0 1.0075 4.1739 5.8673 H 0 0 0 0 0 0 2.1367 5.5024 5.7097 H 0 0 0 0 0 0 0.6548 5.7347 6.6168 H 0 0 0 0 0 0 0.6548 5.3430 2.2951 H 0 0 0 0 0 0 2.1210 5.1803 3.2426 H 0 0 0 0 0 0 0.8946 3.9237 3.3067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 44 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 45 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 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 18 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 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 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 28 59 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 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 37 69 1 0 0 0 38 70 1 0 0 0 38 71 1 0 0 0 38 72 1 0 0 0 M END > ZINC02645056 > -21.0943 > 7.13905e-05 > 1 $$$$ ZINC02650339 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 5.1807 0.2698 2.0496 C 0 0 0 0 0 0 4.1031 0.0233 1.0140 C 0 0 0 0 0 0 4.3062 -0.9212 -0.0102 C 0 0 0 0 0 0 3.3031 -1.1433 -0.9710 C 0 0 0 0 0 0 2.0878 -0.4295 -0.9144 C 0 0 0 0 0 0 1.8707 0.5137 0.1204 C 0 0 0 0 0 0 2.8904 0.7384 1.0768 C 0 0 0 0 0 0 0.6371 1.2191 0.1245 N 0 0 0 0 0 0 0.0291 1.8968 1.1121 C 0 0 0 0 0 0 0.4615 2.0401 2.2532 O 0 0 0 0 0 0 -1.3300 2.4854 0.7426 C 0 0 0 0 0 0 -2.3585 1.4331 0.7158 N 0 0 0 0 0 0 -2.9946 1.1306 2.0056 C 0 0 0 0 0 0 -2.6801 0.8486 -0.4674 C 0 0 0 0 0 0 -1.9917 1.0407 -1.4736 O 0 0 0 0 0 0 -3.8618 -0.0093 -0.4576 C 0 0 0 0 0 0 -4.1792 -0.7398 -1.5465 C 0 0 0 0 0 0 -5.3318 -1.6470 -1.6890 C 0 0 0 0 0 0 -6.2421 -1.8977 -0.6331 C 0 0 0 0 0 0 -7.3326 -2.7712 -0.8203 C 0 0 0 0 0 0 -7.5208 -3.3943 -2.0676 C 0 0 0 0 0 0 -6.6247 -3.1578 -3.1251 C 0 0 0 0 0 0 -5.5355 -2.2844 -2.9338 C 0 0 0 0 0 0 -8.8840 -4.5298 -2.3106 S 0 0 0 0 0 0 -9.5026 -4.8134 -1.0079 O 0 0 0 0 0 0 -9.6888 -4.0706 -3.4497 O 0 0 0 0 0 0 -8.0960 -5.9594 -2.8163 N 0 0 1 0 0 0 -7.3013 -6.6999 -1.8423 C 0 0 0 0 0 0 -6.9667 -8.0473 -2.3849 C 0 0 0 0 0 0 -6.4073 -8.4759 -3.5569 C 0 0 0 0 0 0 -6.3607 -9.8959 -3.4836 C 0 0 0 0 0 0 -6.8983 -10.2278 -2.2725 C 0 0 0 0 0 0 -7.2738 -9.1106 -1.5916 O 0 0 0 0 0 0 1.0237 -0.6944 -1.9675 C 0 0 0 0 0 0 5.2107 1.3226 2.3322 H 0 0 0 0 0 0 4.9824 -0.3200 2.9448 H 0 0 0 0 0 0 6.1644 -0.0039 1.6674 H 0 0 0 0 0 0 5.2313 -1.4768 -0.0653 H 0 0 0 0 0 0 3.4746 -1.8682 -1.7532 H 0 0 0 0 0 0 2.7626 1.4641 1.8658 H 0 0 0 0 0 0 0.0898 1.1376 -0.7224 H 0 0 0 0 0 0 -1.5957 3.2428 1.4812 H 0 0 0 0 0 0 -1.2544 3.0282 -0.2018 H 0 0 0 0 0 0 -4.0127 1.5206 2.0388 H 0 0 0 0 0 0 -3.0194 0.0557 2.1915 H 0 0 0 0 0 0 -2.4479 1.5753 2.8388 H 0 0 0 0 0 0 -4.4949 -0.0609 0.4108 H 0 0 0 0 0 0 -3.5374 -0.6724 -2.4156 H 0 0 0 0 0 0 -6.1233 -1.4327 0.3330 H 0 0 0 0 0 0 -8.0262 -2.9652 -0.0147 H 0 0 0 0 0 0 -6.7842 -3.6475 -4.0750 H 0 0 0 0 0 0 -4.8556 -2.1053 -3.7546 H 0 0 0 0 0 0 -8.7481 -6.5657 -3.3101 H 0 0 0 0 0 0 -6.3930 -6.1442 -1.6086 H 0 0 0 0 0 0 -7.8651 -6.8041 -0.9135 H 0 0 0 0 0 0 -6.0757 -7.8414 -4.3661 H 0 0 0 0 0 0 -5.9841 -10.5878 -4.2233 H 0 0 0 0 0 0 -7.0815 -11.1629 -1.7623 H 0 0 0 0 0 0 0.8078 0.2134 -2.5317 H 0 0 0 0 0 0 1.3445 -1.4588 -2.6754 H 0 0 0 0 0 0 0.1011 -1.0395 -1.4996 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 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 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 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 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 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC02650339 > -33.1468 > 4.96381e-05 > 1 > 27_R_24_28_53 $$$$ ZINC02651260 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.4118 0.3123 -3.9843 C 0 0 0 0 0 0 -0.3924 1.3485 -3.9518 N 0 0 0 0 0 0 0.4767 1.7288 -4.9157 C 0 0 0 0 0 0 1.2490 2.7538 -4.5363 N 0 0 0 0 0 0 0.8922 3.0413 -3.2400 N 0 0 0 0 0 0 -0.0773 2.1777 -2.9396 C 0 0 0 0 0 0 -0.9021 2.0987 -1.3813 S 0 0 0 0 0 0 -0.0286 3.4543 -0.5202 C 0 0 0 0 0 0 -0.4790 3.6940 0.9212 C 0 0 0 0 0 0 -0.0789 4.6946 1.5109 O 0 0 0 0 0 0 -1.3062 2.7766 1.4525 N 0 0 0 0 0 0 -1.8924 2.7175 2.7452 C 0 0 0 0 0 0 -1.4015 3.4325 3.8634 C 0 0 0 0 0 0 -2.0278 3.3094 5.1191 C 0 0 0 0 0 0 -3.1572 2.4733 5.2798 C 0 0 0 0 0 0 -3.6266 1.7398 4.1694 C 0 0 0 0 0 0 -3.0008 1.8616 2.9137 C 0 0 0 0 0 0 -3.8314 2.3221 6.6146 C 0 0 0 0 0 0 -4.3712 1.2602 6.9199 O 0 0 0 0 0 0 -3.8482 3.4403 7.3555 N 0 0 0 0 0 0 -4.3536 3.6847 8.6589 C 0 0 0 0 0 0 -4.9817 2.7081 9.4693 C 0 0 0 0 0 0 -5.4498 3.0484 10.7515 C 0 0 0 0 0 0 -5.2939 4.3603 11.2324 C 0 0 0 0 0 0 -4.6684 5.3347 10.4323 C 0 0 0 0 0 0 -4.1923 5.0045 9.1387 C 0 0 0 0 0 0 -3.5655 5.9027 8.2964 O 0 0 0 0 0 0 -3.3977 7.2399 8.7448 C 0 0 0 0 0 0 0.5739 1.1408 -6.2507 C 0 0 0 0 0 0 0.4070 1.9856 -7.3689 C 0 0 0 0 0 0 0.4860 1.4678 -8.6742 C 0 0 0 0 0 0 0.7368 0.0979 -8.8659 C 0 0 0 0 0 0 0.9142 -0.7505 -7.7563 C 0 0 0 0 0 0 0.8397 -0.2402 -6.4344 C 0 0 0 0 0 0 1.0174 -1.0222 -5.3106 O 0 0 0 0 0 0 1.3903 -2.3819 -5.4814 C 0 0 0 0 0 0 -2.3219 0.6673 -3.5008 H 0 0 0 0 0 0 -1.6522 0.0437 -5.0128 H 0 0 0 0 0 0 -1.0480 -0.5716 -3.4604 H 0 0 0 0 0 0 1.0415 3.2443 -0.5092 H 0 0 0 0 0 0 -0.1660 4.3807 -1.0793 H 0 0 0 0 0 0 -1.5832 2.0575 0.8001 H 0 0 0 0 0 0 -0.5358 4.0733 3.7854 H 0 0 0 0 0 0 -1.6192 3.8553 5.9572 H 0 0 0 0 0 0 -4.4753 1.0795 4.2836 H 0 0 0 0 0 0 -3.3860 1.2916 2.0807 H 0 0 0 0 0 0 -3.4254 4.2492 6.9265 H 0 0 0 0 0 0 -5.1176 1.6915 9.1341 H 0 0 0 0 0 0 -5.9289 2.2989 11.3649 H 0 0 0 0 0 0 -5.6540 4.6197 12.2176 H 0 0 0 0 0 0 -4.5658 6.3296 10.8365 H 0 0 0 0 0 0 -2.7786 7.2851 9.6419 H 0 0 0 0 0 0 -2.8958 7.8190 7.9697 H 0 0 0 0 0 0 -4.3581 7.7179 8.9426 H 0 0 0 0 0 0 0.2206 3.0396 -7.2183 H 0 0 0 0 0 0 0.3579 2.1217 -9.5251 H 0 0 0 0 0 0 0.7997 -0.3031 -9.8673 H 0 0 0 0 0 0 1.1105 -1.7936 -7.9502 H 0 0 0 0 0 0 2.3279 -2.4733 -6.0315 H 0 0 0 0 0 0 1.5376 -2.8389 -4.5029 H 0 0 0 0 0 0 0.6113 -2.9474 -5.9943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 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 40 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 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 18 1 0 0 0 16 17 1 0 0 0 16 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 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 27 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02651260 > 6.88834 > 8.06141e-05 > 1 $$$$ ZINC02652278 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.6437 7.8608 -2.8597 C 0 0 0 0 0 0 2.9814 8.5363 -2.5542 C 0 0 0 0 0 0 3.0736 8.7275 -1.1501 O 0 0 0 0 0 0 4.1773 9.3924 -0.6499 C 0 0 0 0 0 0 5.2873 9.7879 -1.4373 C 0 0 0 0 0 0 6.3748 10.4611 -0.8495 C 0 0 0 0 0 0 6.3663 10.7461 0.5274 C 0 0 0 0 0 0 5.2707 10.3581 1.3201 C 0 0 0 0 0 0 4.1754 9.6800 0.7339 C 0 0 0 0 0 0 3.0253 9.2513 1.4441 N 0 0 0 0 0 0 2.7048 9.3308 2.7460 C 0 0 0 0 0 0 3.4083 9.8460 3.6115 O 0 0 0 0 0 0 1.3495 8.7379 3.1376 C 0 0 0 0 0 0 0.9642 7.7542 2.1817 O 0 0 0 0 0 0 -0.2319 7.1595 2.2826 C 0 0 0 0 0 0 -1.0549 7.4275 3.1571 O 0 0 0 0 0 0 -0.4622 6.1428 1.2186 C 0 0 0 0 0 0 0.5520 5.7712 0.2996 C 0 0 0 0 0 0 0.3029 4.7965 -0.6887 C 0 0 0 0 0 0 -0.9627 4.1850 -0.7723 C 0 0 0 0 0 0 -1.9727 4.5528 0.1355 C 0 0 0 0 0 0 -1.7301 5.5237 1.1257 C 0 0 0 0 0 0 -3.5781 3.7654 0.0327 S 0 0 0 0 0 0 -4.5634 4.6110 0.7213 O 0 0 0 0 0 0 -3.8040 3.3064 -1.3443 O 0 0 0 0 0 0 -3.3625 2.3640 0.9882 N 0 0 1 0 0 0 -3.2134 2.5024 2.4323 C 0 0 0 0 0 0 -3.5778 1.2161 3.1433 C 0 0 0 0 0 0 -4.7880 1.1158 3.8611 C 0 0 0 0 0 0 -5.1266 -0.0879 4.5098 C 0 0 0 0 0 0 -4.2591 -1.1951 4.4394 C 0 0 0 0 0 0 -3.0535 -1.0999 3.7175 C 0 0 0 0 0 0 -2.7144 0.1035 3.0686 C 0 0 0 0 0 0 1.5199 7.7073 -3.9319 H 0 0 0 0 0 0 1.5779 6.8880 -2.3740 H 0 0 0 0 0 0 0.8086 8.4683 -2.5101 H 0 0 0 0 0 0 3.0353 9.4942 -3.0744 H 0 0 0 0 0 0 3.7992 7.9067 -2.9081 H 0 0 0 0 0 0 5.3317 9.5854 -2.4960 H 0 0 0 0 0 0 7.2177 10.7595 -1.4563 H 0 0 0 0 0 0 7.2003 11.2634 0.9797 H 0 0 0 0 0 0 5.2965 10.5938 2.3728 H 0 0 0 0 0 0 2.3404 8.7862 0.8654 H 0 0 0 0 0 0 0.6166 9.5455 3.1841 H 0 0 0 0 0 0 1.4223 8.2934 4.1319 H 0 0 0 0 0 0 1.5336 6.2229 0.3429 H 0 0 0 0 0 0 1.0831 4.5167 -1.3824 H 0 0 0 0 0 0 -1.1688 3.4363 -1.5241 H 0 0 0 0 0 0 -2.5258 5.7881 1.8088 H 0 0 0 0 0 0 -4.0370 1.6444 0.7354 H 0 0 0 0 0 0 -2.1861 2.7828 2.6683 H 0 0 0 0 0 0 -3.8516 3.3102 2.7946 H 0 0 0 0 0 0 -5.4625 1.9587 3.9156 H 0 0 0 0 0 0 -6.0535 -0.1624 5.0602 H 0 0 0 0 0 0 -4.5199 -2.1184 4.9365 H 0 0 0 0 0 0 -2.3900 -1.9507 3.6597 H 0 0 0 0 0 0 -1.7917 0.1714 2.5100 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 11 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 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 28 1 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 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC02652278 > -31.3111 > 7.55664e-05 > 1 > 26_R_23_27_50 $$$$ ZINC02653340 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 9.0865 5.7657 -1.0918 C 0 0 0 0 0 0 8.0204 4.9900 -1.6176 O 0 0 0 0 0 0 7.1817 4.3403 -0.7360 C 0 0 0 0 0 0 7.3075 4.4245 0.6719 C 0 0 0 0 0 0 6.4174 3.7369 1.5158 C 0 0 0 0 0 0 5.3840 2.9445 0.9678 C 0 0 0 0 0 0 5.2533 2.8672 -0.4345 C 0 0 0 0 0 0 6.1465 3.5562 -1.2933 C 0 0 0 0 0 0 6.0684 3.5133 -2.6707 O 0 0 0 0 0 0 5.0781 2.6947 -3.2732 C 0 0 0 0 0 0 4.4322 2.2333 1.7504 N 0 0 0 0 0 0 4.4418 1.9261 3.0608 C 0 0 0 0 0 0 5.3493 2.2090 3.8383 O 0 0 0 0 0 0 3.2341 1.1417 3.5771 C 0 0 0 0 0 0 2.0937 1.4339 2.7740 O 0 0 0 0 0 0 0.9331 0.8080 3.0219 C 0 0 0 0 0 0 0.7960 -0.0517 3.8902 O 0 0 0 0 0 0 -0.1682 1.2537 2.1215 C 0 0 0 0 0 0 -0.0147 2.3376 1.2254 C 0 0 0 0 0 0 -1.0825 2.7316 0.3960 C 0 0 0 0 0 0 -2.3186 2.0559 0.4387 C 0 0 0 0 0 0 -2.4802 0.9645 1.3309 C 0 0 0 0 0 0 -1.4088 0.5783 2.1647 C 0 0 0 0 0 0 -4.0054 0.0056 1.4705 S 0 0 0 0 0 0 -4.7027 -0.0271 0.1781 O 0 0 0 0 0 0 -3.7110 -1.2499 2.1750 O 0 0 0 0 0 0 -4.9634 0.9309 2.5484 N 0 0 1 0 0 0 -5.6119 2.1506 2.0800 C 0 0 0 0 0 0 -6.7705 2.5343 2.9772 C 0 0 0 0 0 0 -8.0929 2.5104 2.4862 C 0 0 0 0 0 0 -9.1660 2.8609 3.3289 C 0 0 0 0 0 0 -8.9210 3.2338 4.6647 C 0 0 0 0 0 0 -7.6025 3.2546 5.1591 C 0 0 0 0 0 0 -6.5291 2.9043 4.3169 C 0 0 0 0 0 0 -3.5738 2.6332 -0.6003 Cl 0 0 0 0 0 0 8.7164 6.5901 -0.4810 H 0 0 0 0 0 0 9.7712 5.1551 -0.5017 H 0 0 0 0 0 0 9.6563 6.1965 -1.9150 H 0 0 0 0 0 0 8.0814 5.0157 1.1356 H 0 0 0 0 0 0 6.5487 3.8431 2.5820 H 0 0 0 0 0 0 4.4578 2.2659 -0.8441 H 0 0 0 0 0 0 5.1995 1.6480 -2.9910 H 0 0 0 0 0 0 4.0729 3.0282 -3.0128 H 0 0 0 0 0 0 5.1742 2.7560 -4.3572 H 0 0 0 0 0 0 3.6253 1.8814 1.2597 H 0 0 0 0 0 0 3.0457 1.4125 4.6178 H 0 0 0 0 0 0 3.4708 0.0765 3.5464 H 0 0 0 0 0 0 0.9144 2.8869 1.1694 H 0 0 0 0 0 0 -0.9569 3.5660 -0.2792 H 0 0 0 0 0 0 -1.5474 -0.2521 2.8437 H 0 0 0 0 0 0 -5.6019 0.3316 3.0687 H 0 0 0 0 0 0 -4.8859 2.9634 2.0480 H 0 0 0 0 0 0 -5.9743 2.0054 1.0608 H 0 0 0 0 0 0 -8.2914 2.2214 1.4638 H 0 0 0 0 0 0 -10.1779 2.8420 2.9506 H 0 0 0 0 0 0 -9.7448 3.5014 5.3107 H 0 0 0 0 0 0 -7.4147 3.5375 6.1849 H 0 0 0 0 0 0 -5.5189 2.9167 4.7008 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 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 10 42 1 0 0 0 10 43 1 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 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 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 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 50 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 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC02653340 > -3.50315 > 7.68638e-05 > 1 > 27_R_24_28_51 $$$$ ZINC02653661 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 1.1852 -0.8055 3.4664 C 0 0 0 0 0 0 -0.1969 -0.5483 2.8460 C 0 0 0 0 0 0 -0.3907 -1.2979 1.5940 N 0 0 0 0 0 0 -0.6797 -2.7364 1.7043 C 0 0 0 0 0 0 -2.1938 -2.9743 1.7076 C 0 0 0 0 0 0 0.0210 -0.5968 0.0601 S 0 0 0 0 0 0 -0.5919 -1.4347 -0.9810 O 0 0 0 0 0 0 -0.2762 0.8413 0.1405 O 0 0 0 0 0 0 1.7997 -0.8094 -0.0226 C 0 0 0 0 0 0 2.6478 0.3056 0.1250 C 0 0 0 0 0 0 4.0451 0.1293 0.0831 C 0 0 0 0 0 0 4.5879 -1.1576 -0.1112 C 0 0 0 0 0 0 3.7365 -2.2769 -0.2786 C 0 0 0 0 0 0 2.3377 -2.0936 -0.2262 C 0 0 0 0 0 0 4.2917 -3.6568 -0.4662 C 0 0 0 0 0 0 3.6927 -4.6467 -0.0517 O 0 0 0 0 0 0 5.4337 -3.7306 -1.1507 N 0 0 0 0 0 0 6.1908 -4.9409 -1.4327 C 0 0 1 0 0 0 6.0515 -5.6144 -0.5839 H 0 0 0 0 0 0 5.6329 -5.6493 -2.7014 C 0 0 0 0 0 0 5.7218 -4.7841 -3.9743 C 0 0 0 0 0 0 6.2557 -7.0359 -2.9454 C 0 0 0 0 0 0 7.6817 -4.5652 -1.4474 C 0 0 0 0 0 0 8.0055 -3.4022 -1.6985 O 0 0 0 0 0 0 8.5459 -5.5493 -1.1514 N 0 0 0 0 0 0 9.9674 -5.5082 -1.0825 C 0 0 0 0 0 0 10.7232 -4.5997 -1.8629 C 0 0 0 0 0 0 12.1282 -4.6027 -1.8092 C 0 0 0 0 0 0 12.7997 -5.5207 -0.9842 C 0 0 0 0 0 0 12.0667 -6.4413 -0.2102 C 0 0 0 0 0 0 10.6461 -6.4431 -0.2537 C 0 0 0 0 0 0 9.9436 -7.3809 0.5444 C 0 0 0 0 0 0 10.6387 -8.2962 1.3583 C 0 0 0 0 0 0 12.0445 -8.2875 1.3894 C 0 0 0 0 0 0 12.7568 -7.3604 0.6072 C 0 0 0 0 0 0 1.9891 -0.4894 2.8034 H 0 0 0 0 0 0 1.2949 -0.2466 4.3959 H 0 0 0 0 0 0 1.3395 -1.8584 3.7003 H 0 0 0 0 0 0 -0.3265 0.5177 2.6537 H 0 0 0 0 0 0 -0.9809 -0.8234 3.5522 H 0 0 0 0 0 0 -0.2322 -3.2677 0.8644 H 0 0 0 0 0 0 -0.2304 -3.1501 2.6067 H 0 0 0 0 0 0 -2.6495 -2.5940 0.7923 H 0 0 0 0 0 0 -2.4204 -4.0386 1.7722 H 0 0 0 0 0 0 -2.6738 -2.4785 2.5513 H 0 0 0 0 0 0 2.2212 1.2866 0.2777 H 0 0 0 0 0 0 4.6996 0.9806 0.2055 H 0 0 0 0 0 0 5.6628 -1.2760 -0.1229 H 0 0 0 0 0 0 1.6714 -2.9352 -0.3465 H 0 0 0 0 0 0 5.8859 -2.8776 -1.4498 H 0 0 0 0 0 0 4.5717 -5.8289 -2.5193 H 0 0 0 0 0 0 6.7556 -4.5602 -4.2398 H 0 0 0 0 0 0 5.2665 -5.2913 -4.8254 H 0 0 0 0 0 0 5.1992 -3.8350 -3.8519 H 0 0 0 0 0 0 6.1762 -7.6681 -2.0606 H 0 0 0 0 0 0 5.7419 -7.5531 -3.7567 H 0 0 0 0 0 0 7.3081 -6.9683 -3.2229 H 0 0 0 0 0 0 8.1277 -6.4274 -0.8929 H 0 0 0 0 0 0 10.2418 -3.8929 -2.5225 H 0 0 0 0 0 0 12.6908 -3.9009 -2.4075 H 0 0 0 0 0 0 13.8797 -5.5161 -0.9520 H 0 0 0 0 0 0 8.8659 -7.4137 0.5585 H 0 0 0 0 0 0 10.0920 -9.0049 1.9638 H 0 0 0 0 0 0 12.5773 -8.9891 2.0151 H 0 0 0 0 0 0 13.8368 -7.3583 0.6388 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 5 45 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 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 M END > ZINC02653661 > 18_S_17_23_20_19 > -16.5226 > 6.76627e-05 > 1 > 18_S_17_23_20_19 $$$$ ZINC02654236 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 2.5712 1.5184 1.4832 C 0 0 0 0 0 0 1.2521 2.0814 0.9963 C 0 0 0 0 0 0 1.0947 2.4435 -0.3548 C 0 0 0 0 0 0 -0.1281 2.9697 -0.8196 C 0 0 0 0 0 0 -1.2162 3.1154 0.0813 C 0 0 0 0 0 0 -1.0499 2.7717 1.4455 C 0 0 0 0 0 0 0.1817 2.2527 1.8940 C 0 0 0 0 0 0 -2.1885 2.9336 2.4381 C 0 0 0 0 0 0 -2.4539 3.6721 -0.3297 N 0 0 0 0 0 0 -3.3336 3.1068 -1.1703 C 0 0 0 0 0 0 -3.1287 2.0530 -1.7684 O 0 0 0 0 0 0 -4.6504 3.8584 -1.3752 C 0 0 0 0 0 0 -5.8127 2.9281 -1.7656 C 0 0 0 0 0 0 -7.1328 3.6857 -1.9354 C 0 0 0 0 0 0 -8.1561 2.7686 -2.2779 O 0 0 0 0 0 0 -9.4062 3.2205 -2.4850 C 0 0 0 0 0 0 -9.7229 4.4077 -2.3963 O 0 0 0 0 0 0 -10.3690 2.1343 -2.8343 C 0 0 0 0 0 0 -9.9641 0.7787 -2.9315 C 0 0 0 0 0 0 -10.8981 -0.2249 -3.2616 C 0 0 0 0 0 0 -12.2423 0.1225 -3.4924 C 0 0 0 0 0 0 -12.6593 1.4631 -3.4045 C 0 0 0 0 0 0 -11.7242 2.4651 -3.0745 C 0 0 0 0 0 0 -13.4330 -1.1366 -3.9433 S 0 0 0 0 0 0 -12.7152 -2.3865 -4.2317 O 0 0 0 0 0 0 -14.5449 -1.1046 -2.9845 O 0 0 0 0 0 0 -14.0483 -0.5513 -5.4266 N 0 0 1 0 0 0 -13.1838 -0.5446 -6.6025 C 0 0 0 0 0 0 -13.9950 -0.7027 -7.8480 C 0 0 0 0 0 0 -13.7376 -0.4643 -9.1694 C 0 0 0 0 0 0 -14.9147 -0.8264 -9.8819 C 0 0 0 0 0 0 -15.8051 -1.2633 -8.9428 C 0 0 0 0 0 0 -15.2602 -1.1960 -7.6978 O 0 0 0 0 0 0 -0.2333 3.3760 -2.2802 C 0 0 0 0 0 0 3.2292 2.3259 1.8045 H 0 0 0 0 0 0 2.4195 0.8418 2.3247 H 0 0 0 0 0 0 3.0716 0.9606 0.6912 H 0 0 0 0 0 0 1.9210 2.3204 -1.0398 H 0 0 0 0 0 0 0.3074 1.9796 2.9317 H 0 0 0 0 0 0 -2.4554 3.9847 2.5456 H 0 0 0 0 0 0 -3.0663 2.3817 2.1003 H 0 0 0 0 0 0 -1.9159 2.5533 3.4228 H 0 0 0 0 0 0 -2.7597 4.4866 0.1755 H 0 0 0 0 0 0 -4.9055 4.3955 -0.4611 H 0 0 0 0 0 0 -4.4959 4.6067 -2.1531 H 0 0 0 0 0 0 -5.5747 2.4107 -2.6967 H 0 0 0 0 0 0 -5.9321 2.1528 -1.0072 H 0 0 0 0 0 0 -7.3961 4.2005 -1.0101 H 0 0 0 0 0 0 -7.0374 4.4412 -2.7169 H 0 0 0 0 0 0 -8.9367 0.4928 -2.7543 H 0 0 0 0 0 0 -10.5910 -1.2583 -3.3370 H 0 0 0 0 0 0 -13.6954 1.7090 -3.5893 H 0 0 0 0 0 0 -12.0531 3.4931 -3.0047 H 0 0 0 0 0 0 -14.9478 -0.9798 -5.6432 H 0 0 0 0 0 0 -12.6135 0.3842 -6.6270 H 0 0 0 0 0 0 -12.4650 -1.3627 -6.5404 H 0 0 0 0 0 0 -12.8141 -0.0769 -9.5747 H 0 0 0 0 0 0 -15.0887 -0.7761 -10.9471 H 0 0 0 0 0 0 -16.8176 -1.6396 -8.9846 H 0 0 0 0 0 0 -0.7513 2.6030 -2.8482 H 0 0 0 0 0 0 -0.7792 4.3126 -2.3901 H 0 0 0 0 0 0 0.7526 3.5152 -2.7234 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 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 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 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 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 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 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 53 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 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > ZINC02654236 > -29.4276 > 9.89314e-05 > 1 > 27_R_24_28_54 $$$$ ZINC02655018 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 4.4235 -0.6086 3.8373 C 0 0 0 0 0 0 4.6749 0.3351 2.6547 C 0 0 0 0 0 0 3.7263 0.0728 1.4911 C 0 0 0 0 0 0 4.2050 -0.6913 0.4063 C 0 0 0 0 0 0 3.3659 -1.0018 -0.6774 C 0 0 0 0 0 0 2.0313 -0.5625 -0.6789 C 0 0 0 0 0 0 1.5275 0.1972 0.3966 C 0 0 0 0 0 0 2.3832 0.5411 1.4764 C 0 0 0 0 0 0 1.8491 1.2843 2.5577 N 0 0 0 0 0 0 2.1052 2.5735 2.8303 C 0 0 0 0 0 0 2.9628 3.2404 2.2552 O 0 0 0 0 0 0 1.2708 3.2015 3.9425 C 0 0 0 0 0 0 -0.0976 2.8861 3.7174 O 0 0 0 0 0 0 -1.0208 3.2603 4.6149 C 0 0 0 0 0 0 -0.7496 3.8225 5.6755 O 0 0 0 0 0 0 -2.4088 2.9041 4.1994 C 0 0 0 0 0 0 -2.6933 2.3920 2.9082 C 0 0 0 0 0 0 -4.0150 2.0630 2.5443 C 0 0 0 0 0 0 -5.0583 2.2420 3.4717 C 0 0 0 0 0 0 -4.7943 2.7576 4.7539 C 0 0 0 0 0 0 -3.4721 3.0875 5.1153 C 0 0 0 0 0 0 -6.7443 1.8542 3.0099 S 0 0 0 0 0 0 -6.8052 1.6841 1.5511 O 0 0 0 0 0 0 -7.2568 0.8184 3.9158 O 0 0 0 0 0 0 -7.5791 3.2967 3.3894 N 0 0 1 0 0 0 -7.3433 4.4905 2.5835 C 0 0 0 0 0 0 -8.5632 5.3538 2.5610 C 0 0 0 0 0 0 -8.7763 6.6655 2.2394 C 0 0 0 0 0 0 -10.1694 6.9010 2.4070 C 0 0 0 0 0 0 -10.7067 5.7138 2.8159 C 0 0 0 0 0 0 -9.7418 4.7594 2.9135 O 0 0 0 0 0 0 0.0697 0.6362 0.3503 C 0 0 0 0 0 0 -0.0987 2.0399 -0.2442 C 0 0 0 0 0 0 5.1256 -0.4113 4.6475 H 0 0 0 0 0 0 3.4155 -0.4888 4.2336 H 0 0 0 0 0 0 4.5434 -1.6502 3.5381 H 0 0 0 0 0 0 5.7028 0.2133 2.3116 H 0 0 0 0 0 0 4.6089 1.3724 2.9767 H 0 0 0 0 0 0 5.2238 -1.0506 0.4028 H 0 0 0 0 0 0 3.7445 -1.5851 -1.5043 H 0 0 0 0 0 0 1.3932 -0.8134 -1.5137 H 0 0 0 0 0 0 1.0530 0.8876 3.0299 H 0 0 0 0 0 0 1.6138 2.8120 4.9028 H 0 0 0 0 0 0 1.4167 4.2834 3.9470 H 0 0 0 0 0 0 -1.9070 2.2544 2.1808 H 0 0 0 0 0 0 -4.2354 1.6754 1.5598 H 0 0 0 0 0 0 -5.6103 2.8932 5.4495 H 0 0 0 0 0 0 -3.2764 3.4807 6.1039 H 0 0 0 0 0 0 -8.5788 3.1242 3.4936 H 0 0 0 0 0 0 -6.4899 5.0365 2.9860 H 0 0 0 0 0 0 -7.0912 4.2054 1.5612 H 0 0 0 0 0 0 -8.0218 7.3704 1.9217 H 0 0 0 0 0 0 -10.7117 7.8219 2.2470 H 0 0 0 0 0 0 -11.7063 5.3882 3.0676 H 0 0 0 0 0 0 -0.4971 -0.0784 -0.2479 H 0 0 0 0 0 0 -0.3681 0.5896 1.3468 H 0 0 0 0 0 0 0.2944 2.0826 -1.2604 H 0 0 0 0 0 0 -1.1495 2.3268 -0.2821 H 0 0 0 0 0 0 0.4314 2.7886 0.3447 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 41 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 42 1 0 0 0 10 11 2 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 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 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 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 31 1 0 0 0 27 28 2 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 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC02655018 > -26.1565 > 6.03169e-05 > 1 > 25_R_22_26_49 $$$$ ZINC02662017 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.1667 -8.4853 -9.2708 C 0 0 0 0 0 0 2.7276 -7.2324 -8.9059 O 0 0 0 0 0 0 3.9445 -6.8765 -9.4549 C 0 0 0 0 0 0 4.6624 -7.6821 -10.3740 C 0 0 0 0 0 0 5.8964 -7.2465 -10.8922 C 0 0 0 0 0 0 6.4256 -6.0043 -10.5003 C 0 0 0 0 0 0 5.7228 -5.1955 -9.5887 C 0 0 0 0 0 0 4.4822 -5.6297 -9.0621 C 0 0 0 0 0 0 3.6989 -4.8874 -8.1404 N 0 0 0 0 0 0 3.9085 -3.6892 -7.5747 C 0 0 0 0 0 0 4.9342 -3.0203 -7.6869 O 0 0 0 0 0 0 2.8013 -3.2293 -6.6682 C 0 0 0 0 0 0 3.1043 -2.4585 -5.5258 C 0 0 0 0 0 0 2.0788 -2.0089 -4.6717 C 0 0 0 0 0 0 0.7304 -2.3198 -4.9452 C 0 0 0 0 0 0 0.4209 -3.0689 -6.1054 C 0 0 0 0 0 0 1.4476 -3.5174 -6.9593 C 0 0 0 0 0 0 -0.2487 -1.8184 -4.0461 N 0 0 0 0 0 0 -1.5299 -2.1893 -3.8693 C 0 0 0 0 0 0 -2.0861 -3.0875 -4.4968 O 0 0 0 0 0 0 -2.3196 -1.4329 -2.7958 C 0 0 0 0 0 0 -1.4764 -0.5035 -2.1156 O 0 0 0 0 0 0 -1.9985 0.2512 -1.1373 C 0 0 0 0 0 0 -3.1713 0.2116 -0.7658 O 0 0 0 0 0 0 -0.9640 1.1908 -0.5142 C 0 0 0 0 0 0 -1.5589 1.9611 0.5210 O 0 0 0 0 0 0 -0.7614 2.8629 1.1884 C 0 0 0 0 0 0 0.6192 3.0707 0.9047 C 0 0 0 0 0 0 1.3748 4.0159 1.6337 C 0 0 0 0 0 0 0.7321 4.7471 2.6457 C 0 0 0 0 0 0 -0.6120 4.5510 2.9286 C 0 0 0 0 0 0 -1.3780 3.6148 2.2135 C 0 0 0 0 0 0 -1.0791 5.4412 4.0470 C 0 0 0 0 0 0 0.1239 6.3836 4.2937 C 0 0 0 0 0 0 1.3396 5.7941 3.5382 C 0 0 0 0 0 0 2.8176 -9.3125 -8.9842 H 0 0 0 0 0 0 1.2174 -8.6194 -8.7522 H 0 0 0 0 0 0 1.9663 -8.5360 -10.3419 H 0 0 0 0 0 0 4.2885 -8.6402 -10.6998 H 0 0 0 0 0 0 6.4376 -7.8663 -11.5925 H 0 0 0 0 0 0 7.3723 -5.6680 -10.8981 H 0 0 0 0 0 0 6.1589 -4.2480 -9.3121 H 0 0 0 0 0 0 2.8381 -5.3441 -7.8809 H 0 0 0 0 0 0 4.1337 -2.2119 -5.3040 H 0 0 0 0 0 0 2.3439 -1.4253 -3.8023 H 0 0 0 0 0 0 -0.5998 -3.3018 -6.3703 H 0 0 0 0 0 0 1.1783 -4.0725 -7.8464 H 0 0 0 0 0 0 0.0558 -1.1062 -3.4004 H 0 0 0 0 0 0 -2.7374 -2.1561 -2.0928 H 0 0 0 0 0 0 -3.1530 -0.9153 -3.2746 H 0 0 0 0 0 0 -0.1425 0.5956 -0.1145 H 0 0 0 0 0 0 -0.5703 1.8465 -1.2913 H 0 0 0 0 0 0 1.1254 2.5165 0.1302 H 0 0 0 0 0 0 2.4214 4.1722 1.4175 H 0 0 0 0 0 0 -2.4238 3.4688 2.4409 H 0 0 0 0 0 0 -1.9823 5.9868 3.7715 H 0 0 0 0 0 0 -1.2931 4.8320 4.9258 H 0 0 0 0 0 0 -0.1101 7.3550 3.8564 H 0 0 0 0 0 0 0.3220 6.5511 5.3527 H 0 0 0 0 0 0 2.0406 5.3187 4.2251 H 0 0 0 0 0 0 1.8733 6.5500 2.9610 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 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 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 46 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 1 0 0 0 21 49 1 0 0 0 21 50 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 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 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 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC02662017 > 14.8842 > 7.06853e-05 > 1 $$$$ ZINC02663076 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -6.5325 -6.3344 3.5947 C 0 0 0 0 0 0 -6.7998 -5.2566 2.5647 C 0 0 0 0 0 0 -7.5812 -4.1336 2.9025 C 0 0 0 0 0 0 -7.8320 -3.1293 1.9477 C 0 0 0 0 0 0 -7.3050 -3.2409 0.6389 C 0 0 0 0 0 0 -6.5148 -4.3626 0.3114 C 0 0 0 0 0 0 -6.2645 -5.3667 1.2661 C 0 0 0 0 0 0 -7.4919 -2.2605 -0.3708 N 0 0 0 0 0 0 -8.4195 -1.2935 -0.4743 C 0 0 0 0 0 0 -9.3231 -1.1008 0.3369 O 0 0 0 0 0 0 -8.3325 -0.4032 -1.7216 C 0 0 0 0 0 0 -7.1133 -0.6380 -2.4336 O 0 0 0 0 0 0 -6.0078 0.0636 -2.0120 C 0 0 0 0 0 0 -6.0159 1.4718 -1.9180 C 0 0 0 0 0 0 -4.8658 2.1614 -1.4941 C 0 0 0 0 0 0 -3.6895 1.4519 -1.1662 C 0 0 0 0 0 0 -3.6811 0.0446 -1.2751 C 0 0 0 0 0 0 -4.8346 -0.6593 -1.7036 C 0 0 0 0 0 0 -4.8995 -2.0327 -1.8267 O 0 0 0 0 0 0 -3.7332 -2.7899 -1.5363 C 0 0 0 0 0 0 -2.4717 2.1455 -0.7175 C 0 0 0 0 0 0 -2.4161 3.4242 -0.6026 N 0 0 0 0 0 0 -1.2453 3.9558 -0.1809 N 0 0 0 0 0 0 -1.0442 5.2639 0.0450 C 0 0 0 0 0 0 -1.9075 6.1223 -0.1178 O 0 0 0 0 0 0 0.3499 5.6808 0.5220 C 0 0 0 0 0 0 0.9183 4.7217 1.4564 N 0 0 0 0 0 0 0.7469 4.6950 2.7930 C 0 0 0 0 0 0 1.3330 3.7041 3.4589 N 0 0 0 0 0 0 1.9583 3.0107 2.4405 C 0 0 0 0 0 0 1.7179 3.6221 1.1725 C 0 0 0 0 0 0 2.2377 3.0840 -0.0196 C 0 0 0 0 0 0 3.0171 1.9114 0.0427 C 0 0 0 0 0 0 3.2659 1.2913 1.2856 C 0 0 0 0 0 0 2.7391 1.8375 2.4761 C 0 0 0 0 0 0 -7.3727 -6.4300 4.2832 H 0 0 0 0 0 0 -6.3792 -7.3023 3.1167 H 0 0 0 0 0 0 -5.6408 -6.0901 4.1723 H 0 0 0 0 0 0 -7.9926 -4.0332 3.8964 H 0 0 0 0 0 0 -8.4251 -2.2774 2.2446 H 0 0 0 0 0 0 -6.1015 -4.4655 -0.6810 H 0 0 0 0 0 0 -5.6622 -6.2218 0.9958 H 0 0 0 0 0 0 -6.8407 -2.2810 -1.1472 H 0 0 0 0 0 0 -8.4757 0.6387 -1.4362 H 0 0 0 0 0 0 -9.1639 -0.6600 -2.3780 H 0 0 0 0 0 0 -6.8975 2.0365 -2.1820 H 0 0 0 0 0 0 -4.8931 3.2406 -1.4263 H 0 0 0 0 0 0 -2.7748 -0.4831 -1.0219 H 0 0 0 0 0 0 -2.9006 -2.5067 -2.1817 H 0 0 0 0 0 0 -3.4383 -2.6795 -0.4918 H 0 0 0 0 0 0 -3.9360 -3.8464 -1.7103 H 0 0 0 0 0 0 -1.5986 1.5355 -0.4783 H 0 0 0 0 0 0 -0.4948 3.3059 -0.0003 H 0 0 0 0 0 0 1.0112 5.7866 -0.3381 H 0 0 0 0 0 0 0.2928 6.6573 1.0051 H 0 0 0 0 0 0 0.1502 5.4373 3.3064 H 0 0 0 0 0 0 2.0565 3.5671 -0.9681 H 0 0 0 0 0 0 3.4339 1.4872 -0.8620 H 0 0 0 0 0 0 3.8681 0.3935 1.3284 H 0 0 0 0 0 0 2.9269 1.3664 3.4289 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 12 1 0 0 0 11 44 1 0 0 0 11 45 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 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02663076 > 13.4306 > 0.000119119 > 1 $$$$ ZINC02680340 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -6.7409 -8.3203 -0.4317 C 0 0 0 0 0 0 -5.9119 -8.9315 0.7053 C 0 0 0 0 0 0 -5.7186 -7.9882 1.7510 O 0 0 0 0 0 0 -4.6699 -7.1426 1.7400 C 0 0 0 0 0 0 -3.8489 -7.1440 0.8170 O 0 0 0 0 0 0 -4.6211 -6.2144 2.8919 C 0 0 0 0 0 0 -5.3671 -6.3468 4.1304 C 0 0 0 0 0 0 -5.1111 -5.3160 5.0104 C 0 0 0 0 0 0 -3.9405 -4.2043 4.3690 S 0 0 0 0 0 0 -3.8125 -5.0861 2.8663 C 0 0 0 0 0 0 -2.9913 -4.6952 1.8510 N 0 0 0 0 0 0 -2.4638 -3.4888 1.5865 C 0 0 0 0 0 0 -2.6505 -2.4840 2.2719 O 0 0 0 0 0 0 -1.5714 -3.4071 0.3308 C 0 0 1 0 0 0 -1.0968 -4.3846 0.2190 H 0 0 0 0 0 0 -2.3652 -3.1619 -0.9970 C 0 0 0 0 0 0 -1.4273 -3.0825 -2.2201 C 0 0 0 0 0 0 -3.4381 -4.2356 -1.2756 C 0 0 0 0 0 0 -0.4992 -2.4192 0.5924 N 0 0 0 0 0 0 -0.5644 -1.0699 0.4121 C 0 0 0 0 0 0 -1.4519 -0.3946 -0.1081 O 0 0 0 0 0 0 0.6943 -0.5077 0.9608 C 0 0 0 0 0 0 1.1521 0.8195 1.0080 C 0 0 0 0 0 0 2.4155 1.0406 1.6089 C 0 0 0 0 0 0 3.1703 -0.0421 2.1354 C 0 0 0 0 0 0 2.6775 -1.3683 2.0719 C 0 0 0 0 0 0 1.4223 -1.5504 1.4681 C 0 0 0 0 0 0 0.6327 -2.7844 1.2464 C 0 0 0 0 0 0 0.9743 -3.9133 1.6008 O 0 0 0 0 0 0 -5.5811 -5.0173 6.3851 C 0 0 0 0 0 0 -5.7575 -5.9307 7.1883 O 0 0 0 0 0 0 -5.8259 -3.7192 6.6419 N 0 0 0 0 0 0 -6.2699 -3.0938 7.8388 C 0 0 0 0 0 0 -6.1018 -1.6952 7.9328 C 0 0 0 0 0 0 -6.5295 -0.9972 9.0788 C 0 0 0 0 0 0 -7.1371 -1.6917 10.1412 C 0 0 0 0 0 0 -7.3191 -3.0844 10.0533 C 0 0 0 0 0 0 -6.8918 -3.7841 8.9079 C 0 0 0 0 0 0 -6.3248 -7.4697 4.4584 C 0 0 0 0 0 0 -6.9243 -9.0564 -1.2145 H 0 0 0 0 0 0 -7.7078 -7.9710 -0.0687 H 0 0 0 0 0 0 -6.2257 -7.4742 -0.8873 H 0 0 0 0 0 0 -4.9592 -9.3101 0.3313 H 0 0 0 0 0 0 -6.4424 -9.7890 1.1195 H 0 0 0 0 0 0 -2.8094 -5.4067 1.1538 H 0 0 0 0 0 0 -2.9059 -2.2176 -0.9227 H 0 0 0 0 0 0 -0.8532 -4.0017 -2.3409 H 0 0 0 0 0 0 -1.9938 -2.9255 -3.1386 H 0 0 0 0 0 0 -0.7197 -2.2575 -2.1505 H 0 0 0 0 0 0 -4.2324 -4.2248 -0.5291 H 0 0 0 0 0 0 -3.9222 -4.0646 -2.2379 H 0 0 0 0 0 0 -3.0091 -5.2381 -1.2991 H 0 0 0 0 0 0 0.5602 1.6294 0.6046 H 0 0 0 0 0 0 2.8087 2.0455 1.6697 H 0 0 0 0 0 0 4.1311 0.1490 2.5920 H 0 0 0 0 0 0 3.2345 -2.2055 2.4691 H 0 0 0 0 0 0 -5.5958 -3.0958 5.8845 H 0 0 0 0 0 0 -5.6366 -1.1438 7.1286 H 0 0 0 0 0 0 -6.3905 0.0722 9.1426 H 0 0 0 0 0 0 -7.4652 -1.1575 11.0213 H 0 0 0 0 0 0 -7.7891 -3.6209 10.8645 H 0 0 0 0 0 0 -7.0589 -4.8498 8.8717 H 0 0 0 0 0 0 -6.7134 -7.4263 5.4739 H 0 0 0 0 0 0 -7.1940 -7.4525 3.8010 H 0 0 0 0 0 0 -5.8437 -8.4426 4.3565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 39 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 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 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 18 52 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 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC02680340 > 14_R_19_12_16_15 > 28.9505 > 8.30582e-05 > 1 > 14_R_19_12_16_15 $$$$ ZINC02685765 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 1.6184 -1.3639 -0.7469 C 0 0 0 0 0 0 1.2906 0.0862 -0.4565 C 0 0 0 0 0 0 -0.0503 0.4812 -0.2616 C 0 0 0 0 0 0 -0.3569 1.8301 0.0068 C 0 0 0 0 0 0 0.6808 2.7795 0.0868 C 0 0 0 0 0 0 2.0195 2.3938 -0.1211 C 0 0 0 0 0 0 2.3243 1.0449 -0.3905 C 0 0 0 0 0 0 0.2958 4.4964 0.4378 S 0 0 0 0 0 0 1.2282 5.3421 -0.3216 O 0 0 0 0 0 0 -1.1542 4.6897 0.2911 O 0 0 0 0 0 0 0.6684 4.6691 2.1327 N 0 0 1 0 0 0 -0.3369 4.2334 3.1248 C 0 0 0 0 0 0 -0.1385 2.7756 3.5861 C 0 0 0 0 0 0 -1.2328 2.3224 4.5613 C 0 0 0 0 0 0 -0.9822 0.9892 4.9541 O 0 0 0 0 0 0 2.0713 4.6612 2.6083 C 0 0 0 0 0 0 2.8562 5.9208 2.1800 C 0 0 1 0 0 0 2.1746 6.7616 2.0373 H 0 0 0 0 0 0 3.9380 6.3221 3.2028 C 0 0 0 0 0 0 4.3037 7.6751 2.9812 O 0 0 0 0 0 0 5.2527 8.0408 3.9432 N 0 0 0 0 0 0 5.7639 9.1899 3.7370 C 0 0 0 0 0 0 5.5383 10.1820 2.6480 C 0 0 0 0 0 0 4.7052 10.1446 1.5092 C 0 0 0 0 0 0 4.6969 11.2520 0.6330 C 0 0 0 0 0 0 5.5105 12.3790 0.8905 C 0 0 0 0 0 0 6.3459 12.4122 2.0273 C 0 0 0 0 0 0 6.3469 11.3034 2.8937 C 0 0 0 0 0 0 7.1087 11.0739 4.1183 C 0 0 0 0 0 0 6.7659 9.8139 4.6211 C 0 0 0 0 0 0 7.3506 9.3196 5.8025 C 0 0 0 0 0 0 8.2963 10.1262 6.4737 C 0 0 0 0 0 0 8.6427 11.4005 5.9648 C 0 0 0 0 0 0 8.0493 11.8861 4.7783 C 0 0 0 0 0 0 3.5137 5.6076 0.9712 O 0 0 0 0 0 0 1.5736 -1.5525 -1.8198 H 0 0 0 0 0 0 2.6193 -1.6165 -0.3953 H 0 0 0 0 0 0 0.9115 -2.0297 -0.2509 H 0 0 0 0 0 0 -0.8476 -0.2463 -0.3178 H 0 0 0 0 0 0 -1.3805 2.1410 0.1570 H 0 0 0 0 0 0 2.8048 3.1346 -0.0739 H 0 0 0 0 0 0 3.3529 0.7525 -0.5481 H 0 0 0 0 0 0 -0.2919 4.9023 3.9851 H 0 0 0 0 0 0 -1.3383 4.3600 2.7119 H 0 0 0 0 0 0 -0.1357 2.1064 2.7275 H 0 0 0 0 0 0 0.8327 2.6570 4.0667 H 0 0 0 0 0 0 -1.2512 2.9627 5.4445 H 0 0 0 0 0 0 -2.2153 2.3832 4.0904 H 0 0 0 0 0 0 -1.6657 0.7039 5.5435 H 0 0 0 0 0 0 2.0580 4.6327 3.6979 H 0 0 0 0 0 0 2.5747 3.7433 2.3036 H 0 0 0 0 0 0 3.5384 6.2444 4.2155 H 0 0 0 0 0 0 4.8031 5.6586 3.1421 H 0 0 0 0 0 0 4.0829 9.2885 1.2961 H 0 0 0 0 0 0 4.0637 11.2338 -0.2425 H 0 0 0 0 0 0 5.4944 13.2185 0.2106 H 0 0 0 0 0 0 6.9720 13.2694 2.2258 H 0 0 0 0 0 0 7.0790 8.3451 6.1821 H 0 0 0 0 0 0 8.7583 9.7669 7.3820 H 0 0 0 0 0 0 9.3678 12.0074 6.4878 H 0 0 0 0 0 0 8.3121 12.8577 4.3867 H 0 0 0 0 0 0 2.8378 5.6359 0.2941 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 16 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 14 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 30 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 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 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 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC02685765 > 17_S_35_19_16_18 > 48.3477 > 0.000127018 > 1 > 11_S_8_16_12 > 17_S_35_19_16_18 $$$$ ZINC02685767 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 14.5478 3.9930 2.3027 C 0 0 0 0 0 0 13.2750 4.7847 2.0851 C 0 0 0 0 0 0 13.3451 6.1385 1.6917 C 0 0 0 0 0 0 12.1621 6.8771 1.4899 C 0 0 0 0 0 0 10.9117 6.2566 1.6775 C 0 0 0 0 0 0 10.8348 4.9094 2.0800 C 0 0 0 0 0 0 12.0187 4.1724 2.2832 C 0 0 0 0 0 0 9.4043 7.1872 1.4057 S 0 0 0 0 0 0 9.7356 8.6185 1.3476 O 0 0 0 0 0 0 8.3776 6.6859 2.3320 O 0 0 0 0 0 0 8.9286 6.6994 -0.1821 N 0 0 1 0 0 0 9.5158 7.3041 -1.3878 C 0 0 0 0 0 0 10.6926 6.4776 -1.9363 C 0 0 0 0 0 0 11.3066 7.1085 -3.1924 C 0 0 0 0 0 0 12.3870 6.3142 -3.6375 O 0 0 0 0 0 0 8.0430 5.5406 -0.3625 C 0 0 0 0 0 0 6.5713 5.9841 -0.2838 C 0 0 2 0 0 0 6.4388 6.7666 0.4658 H 0 0 0 0 0 0 5.6203 4.8212 0.0284 C 0 0 0 0 0 0 4.3232 5.3670 0.2168 O 0 0 0 0 0 0 3.4382 4.3124 0.4681 N 0 0 0 0 0 0 2.2596 4.6949 0.7672 C 0 0 0 0 0 0 1.1427 3.7731 1.0456 C 0 0 0 0 0 0 1.1225 2.3654 1.0522 C 0 0 0 0 0 0 -0.0933 1.7116 1.3515 C 0 0 0 0 0 0 -1.2598 2.4604 1.6366 C 0 0 0 0 0 0 -1.2275 3.8726 1.6268 C 0 0 0 0 0 0 -0.0109 4.5131 1.3273 C 0 0 0 0 0 0 0.3218 5.9326 1.2460 C 0 0 0 0 0 0 1.6805 6.0600 0.9150 C 0 0 0 0 0 0 2.2619 7.3398 0.7861 C 0 0 0 0 0 0 1.4536 8.4800 0.9886 C 0 0 0 0 0 0 0.0855 8.3426 1.3166 C 0 0 0 0 0 0 -0.4923 7.0621 1.4493 C 0 0 0 0 0 0 6.1896 6.4564 -1.5597 O 0 0 0 0 0 0 14.8917 4.1079 3.3309 H 0 0 0 0 0 0 14.3860 2.9318 2.1109 H 0 0 0 0 0 0 15.3387 4.3368 1.6353 H 0 0 0 0 0 0 14.3033 6.6155 1.5428 H 0 0 0 0 0 0 12.2049 7.9131 1.1865 H 0 0 0 0 0 0 9.8682 4.4534 2.2338 H 0 0 0 0 0 0 11.9575 3.1388 2.5926 H 0 0 0 0 0 0 8.7382 7.4034 -2.1466 H 0 0 0 0 0 0 9.8437 8.3187 -1.1589 H 0 0 0 0 0 0 11.4649 6.3788 -1.1746 H 0 0 0 0 0 0 10.3636 5.4653 -2.1713 H 0 0 0 0 0 0 10.5608 7.1847 -3.9852 H 0 0 0 0 0 0 11.6630 8.1174 -2.9790 H 0 0 0 0 0 0 12.7532 6.7004 -4.4200 H 0 0 0 0 0 0 8.2538 4.8261 0.4333 H 0 0 0 0 0 0 8.2500 5.0232 -1.2996 H 0 0 0 0 0 0 5.9369 4.3210 0.9460 H 0 0 0 0 0 0 5.6315 4.0795 -0.7734 H 0 0 0 0 0 0 2.0185 1.8029 0.8325 H 0 0 0 0 0 0 -0.1324 0.6317 1.3625 H 0 0 0 0 0 0 -2.1834 1.9476 1.8642 H 0 0 0 0 0 0 -2.1160 4.4469 1.8446 H 0 0 0 0 0 0 3.3059 7.4618 0.5428 H 0 0 0 0 0 0 1.8872 9.4654 0.8943 H 0 0 0 0 0 0 -0.5205 9.2240 1.4699 H 0 0 0 0 0 0 -1.5361 6.9526 1.7039 H 0 0 0 0 0 0 5.2499 6.5743 -1.5173 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 16 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 14 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 30 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 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 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 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC02685767 > 17_R_35_19_16_18 > 48.1078 > 0.00013406 > 1 > 11_S_8_16_12 > 17_R_35_19_16_18 $$$$ ZINC02688222 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -4.9385 2.6225 -2.4796 C 0 0 0 0 0 0 -3.5720 2.3831 -1.8718 C 0 0 0 0 0 0 -2.9690 1.1128 -1.9585 C 0 0 0 0 0 0 -1.6972 0.8936 -1.3954 C 0 0 0 0 0 0 -1.0084 1.9417 -0.7483 C 0 0 0 0 0 0 -1.6225 3.2137 -0.6558 C 0 0 0 0 0 0 -2.8946 3.4319 -1.2188 C 0 0 0 0 0 0 0.2621 1.6392 -0.1884 N 0 0 0 0 0 0 1.2738 2.4709 0.1131 C 0 0 0 0 0 0 1.2476 3.6907 -0.0426 O 0 0 0 0 0 0 2.5395 1.8076 0.6689 C 0 0 0 0 0 0 3.7625 2.5393 0.2659 N 0 0 0 0 0 0 4.2055 2.4687 -1.0953 C 0 0 0 0 0 0 3.5802 1.6480 -2.0678 C 0 0 0 0 0 0 4.0365 1.6209 -3.4017 C 0 0 0 0 0 0 5.1577 2.3994 -3.7650 C 0 0 0 0 0 0 5.7878 3.2137 -2.8057 C 0 0 0 0 0 0 5.3097 3.2508 -1.4770 C 0 0 0 0 0 0 5.9636 4.1189 -0.4467 C 0 0 0 0 0 0 6.9020 4.8473 -0.7871 O 0 0 0 0 0 0 5.4961 4.0321 0.8275 N 0 0 0 0 0 0 4.4482 3.2406 1.2165 C 0 0 0 0 0 0 4.1340 3.1571 2.4078 O 0 0 0 0 0 0 6.1830 4.8419 1.8620 C 0 0 0 0 0 0 7.2797 4.0545 2.5580 C 0 0 0 0 0 0 8.5818 4.3715 2.5100 C 0 0 0 0 0 0 3.3443 0.7376 -4.3978 C 0 0 0 0 0 0 2.7929 -0.3044 -4.0488 O 0 0 0 0 0 0 3.3097 1.1976 -5.6509 N 0 0 0 0 0 0 2.6521 0.5154 -6.7527 C 0 0 0 0 0 0 3.0247 1.1282 -8.0902 C 0 0 0 0 0 0 2.0089 1.4697 -9.0217 C 0 0 0 0 0 0 2.3371 2.0454 -10.2708 C 0 0 0 0 0 0 3.6940 2.2633 -10.5552 C 0 0 0 0 0 0 4.6845 1.9294 -9.6555 C 0 0 0 0 0 0 4.3865 1.3562 -8.4096 C 0 0 0 0 0 0 5.8974 2.2409 -10.1772 O 0 0 0 0 0 0 5.6404 2.7851 -11.4468 C 0 0 0 0 0 0 4.2536 2.7954 -11.6708 O 0 0 0 0 0 0 -5.4902 3.3725 -1.9121 H 0 0 0 0 0 0 -4.8367 2.9747 -3.5063 H 0 0 0 0 0 0 -5.5292 1.7059 -2.4870 H 0 0 0 0 0 0 -3.4783 0.3011 -2.4576 H 0 0 0 0 0 0 -1.2537 -0.0881 -1.4756 H 0 0 0 0 0 0 -1.1391 4.0368 -0.1507 H 0 0 0 0 0 0 -3.3461 4.4105 -1.1430 H 0 0 0 0 0 0 0.4552 0.6590 -0.0642 H 0 0 0 0 0 0 2.4004 1.7287 1.7477 H 0 0 0 0 0 0 2.6132 0.7723 0.3372 H 0 0 0 0 0 0 2.7314 1.0275 -1.8263 H 0 0 0 0 0 0 5.5483 2.3754 -4.7724 H 0 0 0 0 0 0 6.6428 3.8120 -3.0903 H 0 0 0 0 0 0 6.5997 5.7624 1.4483 H 0 0 0 0 0 0 5.4805 5.1947 2.6195 H 0 0 0 0 0 0 6.9645 3.1903 3.1273 H 0 0 0 0 0 0 9.3199 3.7777 3.0292 H 0 0 0 0 0 0 8.9300 5.2277 1.9498 H 0 0 0 0 0 0 3.7261 2.0952 -5.8396 H 0 0 0 0 0 0 2.9347 -0.5393 -6.7614 H 0 0 0 0 0 0 1.5720 0.5529 -6.6011 H 0 0 0 0 0 0 0.9701 1.2939 -8.7813 H 0 0 0 0 0 0 1.5726 2.3106 -10.9860 H 0 0 0 0 0 0 5.1801 1.0944 -7.7254 H 0 0 0 0 0 0 6.1295 2.1792 -12.2106 H 0 0 0 0 0 0 6.0261 3.8042 -11.4936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 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 50 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 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 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC02688222 > -8.77761 > 8.09449e-05 > 1 $$$$ ZINC02690036 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.7851 5.1744 -7.4264 C 0 0 0 0 0 0 3.4816 4.5117 -6.2081 O 0 0 0 0 0 0 4.4903 4.3552 -5.2821 C 0 0 0 0 0 0 5.8030 4.8625 -5.4428 C 0 0 0 0 0 0 6.7675 4.6667 -4.4366 C 0 0 0 0 0 0 6.4368 3.9620 -3.2648 C 0 0 0 0 0 0 5.1400 3.4361 -3.0926 C 0 0 0 0 0 0 4.1719 3.6485 -4.1044 C 0 0 0 0 0 0 4.8655 2.7576 -1.8736 N 0 0 0 0 0 0 3.9043 1.8568 -1.6089 C 0 0 0 0 0 0 3.1175 1.4129 -2.4436 O 0 0 0 0 0 0 3.8380 1.3597 -0.1595 C 0 0 0 0 0 0 2.4984 0.8286 0.1845 N 0 0 0 0 0 0 1.4017 1.7386 0.3397 C 0 0 0 0 0 0 1.5554 3.1474 0.2930 C 0 0 0 0 0 0 0.4449 4.0061 0.4293 C 0 0 0 0 0 0 -0.8357 3.4524 0.6485 C 0 0 0 0 0 0 -0.9972 2.0556 0.7015 C 0 0 0 0 0 0 0.1179 1.2032 0.5442 C 0 0 0 0 0 0 -0.0376 -0.2850 0.5888 C 0 0 0 0 0 0 -1.1706 -0.7678 0.6907 O 0 0 0 0 0 0 1.0976 -1.0314 0.5439 N 0 0 0 0 0 0 2.3550 -0.5187 0.3595 C 0 0 0 0 0 0 3.3433 -1.2591 0.3540 O 0 0 0 0 0 0 0.9519 -2.5013 0.6720 C 0 0 0 0 0 0 0.7177 -3.1624 -0.6753 C 0 0 0 0 0 0 1.5517 -4.0519 -1.2333 C 0 0 0 0 0 0 0.6516 5.4910 0.3753 C 0 0 0 0 0 0 1.6998 6.0020 0.7642 O 0 0 0 0 0 0 -0.3404 6.1908 -0.1808 N 0 0 0 0 0 0 -0.3172 7.6308 -0.3709 C 0 0 0 0 0 0 -1.6886 8.1586 -0.7487 C 0 0 0 0 0 0 -1.8556 8.9327 -1.9163 C 0 0 0 0 0 0 -3.1309 9.4159 -2.2689 C 0 0 0 0 0 0 -4.2437 9.1290 -1.4550 C 0 0 0 0 0 0 -4.0812 8.3595 -0.2870 C 0 0 0 0 0 0 -2.8065 7.8754 0.0659 C 0 0 0 0 0 0 4.0885 6.2076 -7.2530 H 0 0 0 0 0 0 4.5686 4.6541 -7.9791 H 0 0 0 0 0 0 2.8956 5.1937 -8.0560 H 0 0 0 0 0 0 6.0937 5.4096 -6.3263 H 0 0 0 0 0 0 7.7652 5.0602 -4.5650 H 0 0 0 0 0 0 7.1924 3.8238 -2.5052 H 0 0 0 0 0 0 3.1627 3.2805 -3.9951 H 0 0 0 0 0 0 5.4995 2.9512 -1.1158 H 0 0 0 0 0 0 4.0942 2.1633 0.5303 H 0 0 0 0 0 0 4.6486 0.6404 -0.0375 H 0 0 0 0 0 0 2.5186 3.6092 0.1398 H 0 0 0 0 0 0 -1.6991 4.0880 0.7846 H 0 0 0 0 0 0 -1.9808 1.6362 0.8644 H 0 0 0 0 0 0 1.8182 -2.9542 1.1580 H 0 0 0 0 0 0 0.1205 -2.7648 1.3286 H 0 0 0 0 0 0 -0.1881 -2.8859 -1.1981 H 0 0 0 0 0 0 1.3335 -4.4938 -2.1945 H 0 0 0 0 0 0 2.4665 -4.3488 -0.7404 H 0 0 0 0 0 0 -1.1378 5.6886 -0.5366 H 0 0 0 0 0 0 0.0072 8.1252 0.5470 H 0 0 0 0 0 0 0.4160 7.8787 -1.1402 H 0 0 0 0 0 0 -1.0087 9.1577 -2.5489 H 0 0 0 0 0 0 -3.2558 10.0074 -3.1645 H 0 0 0 0 0 0 -5.2215 9.5010 -1.7257 H 0 0 0 0 0 0 -4.9346 8.1431 0.3395 H 0 0 0 0 0 0 -2.6881 7.2916 0.9676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 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 48 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 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 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC02690036 > -12.0967 > 8.60325e-05 > 1 $$$$ ZINC02690280 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -6.7592 3.9334 -2.2049 C 0 0 0 0 0 0 -5.3796 3.9696 -1.5451 C 0 0 0 0 0 0 -4.7399 2.7233 -1.7786 O 0 0 0 0 0 0 -3.4715 2.5359 -1.2747 C 0 0 0 0 0 0 -2.8621 1.2927 -1.5306 C 0 0 0 0 0 0 -1.5671 1.0111 -1.0564 C 0 0 0 0 0 0 -0.8504 1.9768 -0.3206 C 0 0 0 0 0 0 -1.4616 3.2231 -0.0486 C 0 0 0 0 0 0 -2.7576 3.5017 -0.5241 C 0 0 0 0 0 0 0.4446 1.6194 0.1409 N 0 0 0 0 0 0 1.4728 2.4198 0.4708 C 0 0 0 0 0 0 1.4371 3.6489 0.4465 O 0 0 0 0 0 0 2.7687 1.7104 0.8799 C 0 0 0 0 0 0 3.9641 2.4599 0.4293 N 0 0 0 0 0 0 4.2933 2.4814 -0.9654 C 0 0 0 0 0 0 3.5823 1.7325 -1.9367 C 0 0 0 0 0 0 3.9256 1.7966 -3.3028 C 0 0 0 0 0 0 5.0204 2.5941 -3.7035 C 0 0 0 0 0 0 5.7359 3.3369 -2.7460 C 0 0 0 0 0 0 5.3700 3.2834 -1.3827 C 0 0 0 0 0 0 6.1156 4.0744 -0.3526 C 0 0 0 0 0 0 7.0296 4.8211 -0.7187 O 0 0 0 0 0 0 5.7547 3.9002 0.9470 N 0 0 0 0 0 0 4.7342 3.0883 1.3661 C 0 0 0 0 0 0 4.5193 2.9222 2.5706 O 0 0 0 0 0 0 6.5338 4.6316 1.9745 C 0 0 0 0 0 0 7.6761 3.7918 2.5195 C 0 0 0 0 0 0 8.9730 4.1052 2.3850 C 0 0 0 0 0 0 3.1435 0.9873 -4.2955 C 0 0 0 0 0 0 2.6038 -0.0685 -3.9698 O 0 0 0 0 0 0 3.0177 1.5271 -5.5103 N 0 0 0 0 0 0 2.2616 0.9273 -6.5962 C 0 0 0 0 0 0 2.5382 1.6289 -7.9127 C 0 0 0 0 0 0 1.4728 2.1411 -8.6828 C 0 0 0 0 0 0 1.7323 2.7982 -9.9015 C 0 0 0 0 0 0 3.0571 2.9442 -10.3560 C 0 0 0 0 0 0 4.1233 2.4316 -9.5924 C 0 0 0 0 0 0 3.8648 1.7750 -8.3734 C 0 0 0 0 0 0 -6.6730 3.7672 -3.2788 H 0 0 0 0 0 0 -7.3687 3.1308 -1.7893 H 0 0 0 0 0 0 -7.2904 4.8727 -2.0517 H 0 0 0 0 0 0 -5.4900 4.1464 -0.4740 H 0 0 0 0 0 0 -4.7916 4.7853 -1.9689 H 0 0 0 0 0 0 -3.3982 0.5475 -2.0996 H 0 0 0 0 0 0 -1.1299 0.0479 -1.2749 H 0 0 0 0 0 0 -0.9562 3.9814 0.5307 H 0 0 0 0 0 0 -3.1807 4.4672 -0.2948 H 0 0 0 0 0 0 0.6437 0.6323 0.1480 H 0 0 0 0 0 0 2.7136 1.5623 1.9589 H 0 0 0 0 0 0 2.8041 0.6986 0.4771 H 0 0 0 0 0 0 2.7514 1.0990 -1.6686 H 0 0 0 0 0 0 5.3254 2.6392 -4.7393 H 0 0 0 0 0 0 6.5703 3.9501 -3.0587 H 0 0 0 0 0 0 6.9243 5.5771 1.5929 H 0 0 0 0 0 0 5.9004 4.9333 2.8111 H 0 0 0 0 0 0 7.4002 2.8910 3.0513 H 0 0 0 0 0 0 9.2825 4.9973 1.8590 H 0 0 0 0 0 0 9.7454 3.4728 2.7978 H 0 0 0 0 0 0 3.4331 2.4293 -5.6781 H 0 0 0 0 0 0 2.5258 -0.1271 -6.6992 H 0 0 0 0 0 0 1.1977 0.9653 -6.3562 H 0 0 0 0 0 0 0.4523 2.0357 -8.3431 H 0 0 0 0 0 0 0.9142 3.1904 -10.4885 H 0 0 0 0 0 0 3.2550 3.4474 -11.2916 H 0 0 0 0 0 0 5.1394 2.5399 -9.9438 H 0 0 0 0 0 0 4.6878 1.3776 -7.7966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 24 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 51 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 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 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC02690280 > -20.0132 > 7.89815e-05 > 1 $$$$ ZINC02696448 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.6015 0.3400 -1.3047 C 0 0 0 0 0 0 3.5154 1.2583 -1.2522 O 0 0 0 0 0 0 2.3181 0.8099 -0.7380 C 0 0 0 0 0 0 1.2292 1.6859 -0.6855 C 0 0 0 0 0 0 0.0356 1.1756 -0.1595 C 0 0 0 0 0 0 -0.0348 -0.0838 0.2857 N 0 0 0 0 0 0 1.0515 -0.8340 0.1921 C 0 0 0 0 0 0 2.2294 -0.4556 -0.2948 N 0 0 0 0 0 0 0.8980 -2.0913 0.6616 O 0 0 0 0 0 0 2.0100 -2.9767 0.6043 C 0 0 0 0 0 0 -1.0433 1.9719 -0.0672 N 0 0 0 0 0 0 -2.7043 1.5984 0.2300 S 0 0 0 0 0 0 -3.2806 2.8640 0.7102 O 0 0 0 0 0 0 -3.2049 0.9654 -0.9995 O 0 0 0 0 0 0 -2.6981 0.4179 1.5810 C 0 0 0 0 0 0 -2.9194 -0.9489 1.3279 C 0 0 0 0 0 0 -2.8933 -1.8715 2.3927 C 0 0 0 0 0 0 -2.6456 -1.4279 3.7160 C 0 0 0 0 0 0 -2.4474 -0.0499 3.9579 C 0 0 0 0 0 0 -2.4684 0.8724 2.8926 C 0 0 0 0 0 0 -2.6202 -2.2965 4.8398 N 0 0 0 0 0 0 -2.4403 -3.6274 4.8830 C 0 0 0 0 0 0 -2.1548 -4.3325 3.9173 O 0 0 0 0 0 0 -2.4992 -4.2154 6.2640 C 0 0 0 0 0 0 -3.4171 -3.7361 7.2264 C 0 0 0 0 0 0 -3.4638 -4.3096 8.5126 C 0 0 0 0 0 0 -2.6068 -5.3754 8.8663 C 0 0 0 0 0 0 -1.7049 -5.8600 7.8934 C 0 0 0 0 0 0 -1.6548 -5.2924 6.6052 C 0 0 0 0 0 0 -2.6573 -5.9719 10.2148 C 0 0 0 0 0 0 -1.4691 -6.3099 10.9017 C 0 0 0 0 0 0 -1.5135 -6.8785 12.1898 C 0 0 0 0 0 0 -2.7530 -7.1191 12.8105 C 0 0 0 0 0 0 -3.9448 -6.7894 12.1396 C 0 0 0 0 0 0 -3.8944 -6.2201 10.8521 C 0 0 0 0 0 0 5.4724 0.8317 -1.7371 H 0 0 0 0 0 0 4.8762 -0.0078 -0.3078 H 0 0 0 0 0 0 4.3623 -0.5226 -1.9284 H 0 0 0 0 0 0 1.3279 2.6977 -1.0468 H 0 0 0 0 0 0 2.3386 -3.1360 -0.4237 H 0 0 0 0 0 0 2.8484 -2.6005 1.1924 H 0 0 0 0 0 0 1.7225 -3.9439 1.0156 H 0 0 0 0 0 0 -0.9218 2.9085 -0.4050 H 0 0 0 0 0 0 -3.0888 -1.2836 0.3150 H 0 0 0 0 0 0 -3.0647 -2.9139 2.1678 H 0 0 0 0 0 0 -2.2660 0.3128 4.9591 H 0 0 0 0 0 0 -2.3078 1.9258 3.0686 H 0 0 0 0 0 0 -2.7010 -1.8626 5.7442 H 0 0 0 0 0 0 -4.1026 -2.9363 6.9864 H 0 0 0 0 0 0 -4.1659 -3.9233 9.2372 H 0 0 0 0 0 0 -1.0510 -6.6871 8.1291 H 0 0 0 0 0 0 -0.9640 -5.6868 5.8724 H 0 0 0 0 0 0 -0.5096 -6.1241 10.4416 H 0 0 0 0 0 0 -0.5954 -7.1288 12.7012 H 0 0 0 0 0 0 -2.7894 -7.5563 13.7980 H 0 0 0 0 0 0 -4.8992 -6.9757 12.6103 H 0 0 0 0 0 0 -4.8185 -5.9825 10.3457 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 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 40 1 0 0 0 10 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 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 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 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 24 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 30 35 2 0 0 0 30 31 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 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC02696448 > -116.526 > 6.29291e-05 > 1 $$$$ ZINC02699883 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -9.1445 15.6375 1.3088 C 0 0 0 0 0 0 -9.8138 14.4191 1.0229 O 0 0 0 0 0 0 -9.0695 13.3459 0.5790 C 0 0 0 0 0 0 -7.6625 13.3827 0.4151 C 0 0 0 0 0 0 -6.9653 12.2486 -0.0390 C 0 0 0 0 0 0 -7.6594 11.0572 -0.3315 C 0 0 0 0 0 0 -9.0601 11.0205 -0.1783 C 0 0 0 0 0 0 -9.7736 12.1574 0.2758 C 0 0 0 0 0 0 -11.1421 12.1781 0.4494 O 0 0 0 0 0 0 -11.8913 11.0357 0.0632 C 0 0 0 0 0 0 -6.9547 9.8589 -0.7875 C 0 0 0 0 0 0 -7.4096 9.0858 -1.7832 N 0 0 0 0 0 0 -6.5009 8.0472 -1.9316 N 0 0 0 0 0 0 -5.5569 8.2483 -1.0096 C 0 0 0 0 0 0 -5.8073 9.3548 -0.2928 N 0 0 0 0 0 0 -5.0469 9.8536 0.7879 C 0 0 0 0 0 0 -5.5884 9.8527 2.0915 C 0 0 0 0 0 0 -4.8373 10.3658 3.1666 C 0 0 0 0 0 0 -3.5450 10.8795 2.9428 C 0 0 0 0 0 0 -3.0025 10.8810 1.6429 C 0 0 0 0 0 0 -3.7518 10.3700 0.5655 C 0 0 0 0 0 0 -4.1665 7.1964 -0.7301 S 0 0 0 0 0 0 -4.4001 6.0353 -2.1220 C 0 0 0 0 0 0 -3.3323 4.9469 -2.2311 C 0 0 0 0 0 0 -3.2879 4.2348 -3.2321 O 0 0 0 0 0 0 -2.4800 4.8146 -1.2035 N 0 0 0 0 0 0 -1.4871 3.8963 -1.1537 N 0 0 0 0 0 0 -0.7369 3.8852 -0.1102 C 0 0 0 0 0 0 0.3823 2.9349 0.0677 C 0 0 0 0 0 0 1.1238 3.0304 1.2674 C 0 0 0 0 0 0 2.2062 2.1668 1.5213 C 0 0 0 0 0 0 2.5643 1.1914 0.5758 C 0 0 0 0 0 0 1.8369 1.0820 -0.6247 C 0 0 0 0 0 0 0.7518 1.9432 -0.8863 C 0 0 0 0 0 0 0.0920 1.7788 -2.0730 O 0 0 0 0 0 0 3.6148 0.3610 0.8336 O 0 0 0 0 0 0 -8.4190 15.5147 2.1139 H 0 0 0 0 0 0 -8.6433 16.0343 0.4249 H 0 0 0 0 0 0 -9.8740 16.3792 1.6338 H 0 0 0 0 0 0 -7.0925 14.2728 0.6308 H 0 0 0 0 0 0 -5.8939 12.3010 -0.1638 H 0 0 0 0 0 0 -9.5679 10.0982 -0.4162 H 0 0 0 0 0 0 -12.9518 11.2329 0.2192 H 0 0 0 0 0 0 -11.7517 10.8045 -0.9938 H 0 0 0 0 0 0 -11.6272 10.1642 0.6635 H 0 0 0 0 0 0 -6.5809 9.4639 2.2713 H 0 0 0 0 0 0 -5.2539 10.3666 4.1638 H 0 0 0 0 0 0 -2.9698 11.2731 3.7691 H 0 0 0 0 0 0 -2.0109 11.2754 1.4722 H 0 0 0 0 0 0 -3.3295 10.3760 -0.4294 H 0 0 0 0 0 0 -4.4132 6.5953 -3.0577 H 0 0 0 0 0 0 -5.3711 5.5480 -2.0281 H 0 0 0 0 0 0 -2.5714 5.4437 -0.4177 H 0 0 0 0 0 0 -0.9182 4.6020 0.6926 H 0 0 0 0 0 0 0.8691 3.7714 2.0109 H 0 0 0 0 0 0 2.7636 2.2519 2.4433 H 0 0 0 0 0 0 2.1010 0.3369 -1.3606 H 0 0 0 0 0 0 -0.6273 2.3974 -2.1703 H 0 0 0 0 0 0 3.7833 -0.2642 0.1448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 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 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 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 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC02699883 > 33.2733 > 0.000108556 > 1 $$$$ ZINC02705325 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 8.2257 2.6169 -0.0870 C 0 0 0 0 0 0 7.6416 1.3238 -0.1425 O 0 0 0 0 0 0 6.3140 1.1946 0.2003 C 0 0 0 0 0 0 5.7700 -0.1043 0.1643 C 0 0 0 0 0 0 4.4202 -0.3310 0.4962 C 0 0 0 0 0 0 3.5871 0.7443 0.8675 C 0 0 0 0 0 0 4.1285 2.0473 0.9140 C 0 0 0 0 0 0 5.4787 2.2738 0.5815 C 0 0 0 0 0 0 2.1826 0.4923 1.1932 C 0 0 0 0 0 0 1.7862 -0.5372 1.9540 N 0 0 0 0 0 0 0.4025 -0.4636 2.0388 N 0 0 0 0 0 0 0.0445 0.5988 1.3144 C 0 0 0 0 0 0 1.1166 1.2077 0.7846 N 0 0 0 0 0 0 1.1163 2.3350 -0.0660 C 0 0 0 0 0 0 1.5205 2.2048 -1.4107 C 0 0 0 0 0 0 1.5377 3.3303 -2.2569 C 0 0 0 0 0 0 1.1491 4.6021 -1.7668 C 0 0 0 0 0 0 0.7467 4.7197 -0.4216 C 0 0 0 0 0 0 0.7293 3.5976 0.4279 C 0 0 0 0 0 0 1.1366 5.7536 -2.5216 O 0 0 0 0 0 0 1.5302 5.6679 -3.8836 C 0 0 0 0 0 0 -1.6149 1.1408 1.0499 S 0 0 0 0 0 0 -2.4903 -0.1009 2.0663 C 0 0 0 0 0 0 -4.0117 0.0483 2.0931 C 0 0 0 0 0 0 -4.6791 -0.6836 2.8216 O 0 0 0 0 0 0 -4.5504 0.9880 1.3010 N 0 0 0 0 0 0 -5.8768 1.2445 1.2067 N 0 0 0 0 0 0 -6.2392 2.1817 0.4058 C 0 0 0 0 0 0 -7.6516 2.5481 0.2220 C 0 0 0 0 0 0 -8.6892 1.8840 0.9216 C 0 0 0 0 0 0 -10.0364 2.2530 0.7287 C 0 0 0 0 0 0 -10.3519 3.2912 -0.1678 C 0 0 0 0 0 0 -9.3264 3.9512 -0.8625 C 0 0 0 0 0 0 -7.9812 3.5881 -0.6747 C 0 0 0 0 0 0 -9.6859 4.9454 -1.7153 O 0 0 0 0 0 0 -11.6415 3.6841 -0.3880 O 0 0 0 0 0 0 7.7386 3.3044 -0.7798 H 0 0 0 0 0 0 8.1854 3.0298 0.9218 H 0 0 0 0 0 0 9.2752 2.5499 -0.3734 H 0 0 0 0 0 0 6.3983 -0.9362 -0.1192 H 0 0 0 0 0 0 4.0215 -1.3353 0.4666 H 0 0 0 0 0 0 3.5109 2.8823 1.2099 H 0 0 0 0 0 0 5.8499 3.2860 0.6289 H 0 0 0 0 0 0 1.8233 1.2424 -1.7982 H 0 0 0 0 0 0 1.8550 3.1909 -3.2789 H 0 0 0 0 0 0 0.4484 5.6853 -0.0397 H 0 0 0 0 0 0 0.4182 3.7117 1.4565 H 0 0 0 0 0 0 2.5631 5.3307 -3.9798 H 0 0 0 0 0 0 0.8769 4.9997 -4.4463 H 0 0 0 0 0 0 1.4626 6.6553 -4.3401 H 0 0 0 0 0 0 -2.2555 -1.0997 1.6970 H 0 0 0 0 0 0 -2.1256 -0.0464 3.0926 H 0 0 0 0 0 0 -3.9313 1.5519 0.7357 H 0 0 0 0 0 0 -5.4920 2.7358 -0.1654 H 0 0 0 0 0 0 -8.4561 1.0851 1.6125 H 0 0 0 0 0 0 -10.8108 1.7330 1.2727 H 0 0 0 0 0 0 -7.2117 4.1125 -1.2221 H 0 0 0 0 0 0 -10.6342 4.9939 -1.6620 H 0 0 0 0 0 0 -12.2705 3.1910 0.1171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 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 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 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 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC02705325 > 6.1078 > 8.11354e-05 > 1 $$$$ ZINC02707648 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.9334 13.0317 -2.1097 C 0 0 0 0 0 0 -0.1104 12.3523 -1.2217 C 0 0 0 0 0 0 -1.1769 11.9067 -2.0469 O 0 0 0 0 0 0 -2.2598 11.3029 -1.4464 C 0 0 0 0 0 0 -3.3381 10.9551 -2.2838 C 0 0 0 0 0 0 -4.4862 10.3297 -1.7626 C 0 0 0 0 0 0 -4.5655 10.0360 -0.3835 C 0 0 0 0 0 0 -3.4929 10.3867 0.4655 C 0 0 0 0 0 0 -2.3481 11.0149 -0.0615 C 0 0 0 0 0 0 -5.7162 9.3764 0.1464 N 0 0 0 0 0 0 -6.6955 10.1554 0.6858 C 0 0 0 0 0 0 -6.6283 11.3855 0.7743 O 0 0 0 0 0 0 -7.9140 9.4408 1.1926 C 0 0 0 0 0 0 -8.9980 10.1436 1.7631 C 0 0 0 0 0 0 -10.1277 9.4410 2.2253 C 0 0 0 0 0 0 -10.1742 8.0378 2.1174 C 0 0 0 0 0 0 -9.0928 7.3372 1.5485 C 0 0 0 0 0 0 -7.9594 8.0351 1.0841 C 0 0 0 0 0 0 -6.8970 7.3188 0.5271 N 0 0 0 0 0 0 -5.8499 7.9579 0.0972 C 0 0 0 0 0 0 -4.3890 7.1210 -0.6256 S 0 0 0 0 0 0 -4.8947 5.3727 -0.5393 C 0 0 0 0 0 0 -3.8722 4.3809 -1.0948 C 0 0 0 0 0 0 -4.0538 3.1759 -0.9335 O 0 0 0 0 0 0 -2.8090 4.8745 -1.7501 N 0 0 0 0 0 0 -1.8340 4.1088 -2.2922 N 0 0 0 0 0 0 -0.8644 4.7093 -2.8855 C 0 0 0 0 0 0 0.2632 3.9908 -3.5176 C 0 0 0 0 0 0 1.2600 4.7770 -4.1394 C 0 0 0 0 0 0 2.3694 4.1782 -4.7659 C 0 0 0 0 0 0 2.4989 2.7794 -4.7799 C 0 0 0 0 0 0 1.5156 1.9807 -4.1655 C 0 0 0 0 0 0 0.4017 2.5728 -3.5361 C 0 0 0 0 0 0 -0.5129 1.7348 -2.9600 O 0 0 0 0 0 0 3.5783 2.2118 -5.3900 O 0 0 0 0 0 0 1.7750 13.3922 -1.5182 H 0 0 0 0 0 0 1.3200 12.3390 -2.8575 H 0 0 0 0 0 0 0.5021 13.8845 -2.6343 H 0 0 0 0 0 0 -0.4751 13.0611 -0.4764 H 0 0 0 0 0 0 0.3451 11.5094 -0.6999 H 0 0 0 0 0 0 -3.2824 11.1781 -3.3392 H 0 0 0 0 0 0 -5.3016 10.0782 -2.4255 H 0 0 0 0 0 0 -3.5441 10.1778 1.5245 H 0 0 0 0 0 0 -1.5507 11.2673 0.6200 H 0 0 0 0 0 0 -8.9635 11.2213 1.8455 H 0 0 0 0 0 0 -10.9573 9.9787 2.6618 H 0 0 0 0 0 0 -11.0399 7.4972 2.4716 H 0 0 0 0 0 0 -9.1366 6.2601 1.4706 H 0 0 0 0 0 0 -5.8284 5.2419 -1.0869 H 0 0 0 0 0 0 -5.0964 5.1117 0.5001 H 0 0 0 0 0 0 -2.7085 5.8751 -1.8465 H 0 0 0 0 0 0 -0.8542 5.7995 -2.9358 H 0 0 0 0 0 0 1.1847 5.8546 -4.1432 H 0 0 0 0 0 0 3.1233 4.7926 -5.2372 H 0 0 0 0 0 0 1.6023 0.9042 -4.1686 H 0 0 0 0 0 0 -1.2328 2.2137 -2.5585 H 0 0 0 0 0 0 3.5841 1.2672 -5.3531 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 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 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 27 28 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 35 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC02707648 > 40.5506 > 0.000130817 > 1 $$$$ ZINC02707730 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 8.3634 1.5176 -2.7246 C 0 0 0 0 0 0 7.2649 1.9260 -1.7417 C 0 0 0 0 0 0 6.2650 2.6349 -2.4589 O 0 0 0 0 0 0 5.1824 3.1242 -1.7614 C 0 0 0 0 0 0 4.2366 3.8661 -2.4962 C 0 0 0 0 0 0 3.0948 4.4023 -1.8720 C 0 0 0 0 0 0 2.8818 4.1946 -0.4915 C 0 0 0 0 0 0 3.8276 3.4587 0.2556 C 0 0 0 0 0 0 4.9692 2.9266 -0.3743 C 0 0 0 0 0 0 1.7109 4.7125 0.1413 N 0 0 0 0 0 0 1.8142 5.9201 0.7640 C 0 0 0 0 0 0 2.8623 6.5689 0.8428 O 0 0 0 0 0 0 0.5583 6.4631 1.3806 C 0 0 0 0 0 0 0.5408 7.7100 2.0435 C 0 0 0 0 0 0 -0.6567 8.1909 2.6078 C 0 0 0 0 0 0 -1.8353 7.4266 2.5097 C 0 0 0 0 0 0 -1.8174 6.1830 1.8488 C 0 0 0 0 0 0 -0.6217 5.6965 1.2820 C 0 0 0 0 0 0 -0.6269 4.4585 0.6347 N 0 0 0 0 0 0 0.4729 4.0062 0.1093 C 0 0 0 0 0 0 0.5886 2.3864 -0.7383 S 0 0 0 0 0 0 -1.1252 1.7840 -0.6007 C 0 0 0 0 0 0 -1.3784 0.4171 -1.2375 C 0 0 0 0 0 0 -2.4864 -0.1087 -1.1396 O 0 0 0 0 0 0 -0.3745 -0.1765 -1.8953 N 0 0 0 0 0 0 -0.5514 -1.4160 -2.4980 N 0 0 0 0 0 0 0.4298 -2.0418 -3.2507 C 0 0 0 0 0 0 1.6469 -1.5124 -3.4802 C 0 0 0 0 0 0 0.0179 -3.3297 -3.8409 C 0 0 0 0 0 0 -0.7410 -4.2549 -3.0903 C 0 0 0 0 0 0 -1.1277 -5.4907 -3.6453 C 0 0 0 0 0 0 -0.7569 -5.8290 -4.9696 C 0 0 0 0 0 0 0.0059 -4.9089 -5.7136 C 0 0 0 0 0 0 0.3929 -3.6745 -5.1573 C 0 0 0 0 0 0 -1.0906 -7.0115 -5.5924 O 0 0 0 0 0 0 -1.8652 -7.9549 -4.8670 C 0 0 0 0 0 0 9.1570 0.9685 -2.2180 H 0 0 0 0 0 0 7.9636 0.8801 -3.5132 H 0 0 0 0 0 0 8.8092 2.3938 -3.1959 H 0 0 0 0 0 0 7.6895 2.5548 -0.9574 H 0 0 0 0 0 0 6.8403 1.0354 -1.2758 H 0 0 0 0 0 0 4.3948 4.0272 -3.5525 H 0 0 0 0 0 0 2.3867 4.9705 -2.4578 H 0 0 0 0 0 0 3.6831 3.3002 1.3146 H 0 0 0 0 0 0 5.6682 2.3706 0.2311 H 0 0 0 0 0 0 1.4452 8.2979 2.1183 H 0 0 0 0 0 0 -0.6701 9.1452 3.1147 H 0 0 0 0 0 0 -2.7547 7.7940 2.9419 H 0 0 0 0 0 0 -2.7264 5.6026 1.7789 H 0 0 0 0 0 0 -1.7961 2.5066 -1.0661 H 0 0 0 0 0 0 -1.3992 1.7272 0.4531 H 0 0 0 0 0 0 0.5426 0.2364 -1.9840 H 0 0 0 0 0 0 -1.4913 -1.7974 -2.4428 H 0 0 0 0 0 0 2.3733 -2.0352 -4.0858 H 0 0 0 0 0 0 1.9547 -0.5606 -3.0763 H 0 0 0 0 0 0 -1.0219 -4.0271 -2.0725 H 0 0 0 0 0 0 -1.7056 -6.1633 -3.0309 H 0 0 0 0 0 0 0.2958 -5.1545 -6.7246 H 0 0 0 0 0 0 0.9710 -2.9865 -5.7560 H 0 0 0 0 0 0 -1.3427 -8.2956 -3.9722 H 0 0 0 0 0 0 -2.8349 -7.5423 -4.5855 H 0 0 0 0 0 0 -2.0482 -8.8277 -5.4937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 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 18 2 0 0 0 13 14 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 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 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 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 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 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02707730 > 22.6695 > 5.14512e-05 > 1 $$$$ ZINC02707746 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.7851 -9.1653 -3.1316 C 0 0 0 0 0 0 -1.5933 -8.0648 -2.0867 C 0 0 0 0 0 0 -1.2296 -6.8685 -2.7598 O 0 0 0 0 0 0 -0.9829 -5.7424 -2.0055 C 0 0 0 0 0 0 -0.5801 -4.5867 -2.7033 C 0 0 0 0 0 0 -0.3101 -3.3863 -2.0199 C 0 0 0 0 0 0 -0.4472 -3.3274 -0.6156 C 0 0 0 0 0 0 -0.8430 -4.4823 0.0941 C 0 0 0 0 0 0 -1.1097 -5.6809 -0.5953 C 0 0 0 0 0 0 -0.2015 -2.1045 0.0800 N 0 0 0 0 0 0 1.0404 -1.9207 0.6099 C 0 0 0 0 0 0 1.9456 -2.7593 0.5548 O 0 0 0 0 0 0 1.2865 -0.6084 1.2952 C 0 0 0 0 0 0 2.5379 -0.3006 1.8727 C 0 0 0 0 0 0 2.7352 0.9423 2.5051 C 0 0 0 0 0 0 1.6831 1.8766 2.5601 C 0 0 0 0 0 0 0.4351 1.5692 1.9841 C 0 0 0 0 0 0 0.2318 0.3266 1.3499 C 0 0 0 0 0 0 -1.0157 0.0420 0.7891 N 0 0 0 0 0 0 -1.2077 -1.1020 0.2019 C 0 0 0 0 0 0 -2.8079 -1.5920 -0.5431 S 0 0 0 0 0 0 -3.8242 -0.1153 -0.2180 C 0 0 0 0 0 0 -5.2603 -0.1971 -0.7367 C 0 0 0 0 0 0 -6.0496 0.7168 -0.5012 O 0 0 0 0 0 0 -5.6227 -1.2741 -1.4448 N 0 0 0 0 0 0 -6.9129 -1.3968 -1.9460 N 0 0 0 0 0 0 -7.3190 -2.4516 -2.7482 C 0 0 0 0 0 0 -6.5083 -3.4593 -3.1245 C 0 0 0 0 0 0 -8.7153 -2.3606 -3.2163 C 0 0 0 0 0 0 -9.7395 -1.9372 -2.3408 C 0 0 0 0 0 0 -11.0724 -1.8618 -2.7858 C 0 0 0 0 0 0 -11.3983 -2.2127 -4.1092 C 0 0 0 0 0 0 -10.3874 -2.6471 -5.0011 C 0 0 0 0 0 0 -9.0577 -2.7178 -4.5396 C 0 0 0 0 0 0 -10.6125 -3.0120 -6.3106 O 0 0 0 0 0 0 -11.9414 -2.9445 -6.8061 C 0 0 0 0 0 0 -2.5682 -8.8970 -3.8409 H 0 0 0 0 0 0 -0.8664 -9.3319 -3.6943 H 0 0 0 0 0 0 -2.0661 -10.1071 -2.6606 H 0 0 0 0 0 0 -0.8126 -8.3588 -1.3833 H 0 0 0 0 0 0 -2.5210 -7.9220 -1.5303 H 0 0 0 0 0 0 -0.4746 -4.6266 -3.7776 H 0 0 0 0 0 0 0.0004 -2.5153 -2.5788 H 0 0 0 0 0 0 -0.9425 -4.4550 1.1697 H 0 0 0 0 0 0 -1.4094 -6.5412 -0.0171 H 0 0 0 0 0 0 3.3467 -1.0172 1.8300 H 0 0 0 0 0 0 3.6929 1.1779 2.9468 H 0 0 0 0 0 0 1.8327 2.8305 3.0447 H 0 0 0 0 0 0 -0.3672 2.2918 2.0316 H 0 0 0 0 0 0 -3.8578 0.0641 0.8569 H 0 0 0 0 0 0 -3.3467 0.7536 -0.6715 H 0 0 0 0 0 0 -4.9914 -2.0358 -1.6464 H 0 0 0 0 0 0 -7.5230 -0.6019 -1.7794 H 0 0 0 0 0 0 -6.8700 -4.2524 -3.7633 H 0 0 0 0 0 0 -5.4783 -3.5277 -2.8113 H 0 0 0 0 0 0 -9.5100 -1.6802 -1.3167 H 0 0 0 0 0 0 -11.8484 -1.5378 -2.1078 H 0 0 0 0 0 0 -12.4310 -2.1427 -4.4142 H 0 0 0 0 0 0 -8.2892 -3.0417 -5.2255 H 0 0 0 0 0 0 -12.6069 -3.6095 -6.2540 H 0 0 0 0 0 0 -12.3308 -1.9264 -6.7652 H 0 0 0 0 0 0 -11.9525 -3.2595 -7.8494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 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 18 2 0 0 0 13 14 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 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 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 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 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 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02707746 > 24.0177 > 0.000102413 > 1 $$$$ ZINC02707748 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.6754 -9.3033 -4.0331 C 0 0 0 0 0 0 -2.4022 -8.2057 -3.0035 C 0 0 0 0 0 0 -2.1002 -7.0055 -3.6999 O 0 0 0 0 0 0 -1.8014 -5.8797 -2.9643 C 0 0 0 0 0 0 -1.4688 -4.7181 -3.6887 C 0 0 0 0 0 0 -1.1555 -3.5168 -3.0256 C 0 0 0 0 0 0 -1.1771 -3.4632 -1.6146 C 0 0 0 0 0 0 -1.4999 -4.6245 -0.8788 C 0 0 0 0 0 0 -1.8106 -5.8239 -1.5482 C 0 0 0 0 0 0 -0.8929 -2.2384 -0.9373 N 0 0 0 0 0 0 0.3876 -2.0318 -0.5203 C 0 0 0 0 0 0 1.3013 -2.8502 -0.6651 O 0 0 0 0 0 0 0.6671 -0.7195 0.1523 C 0 0 0 0 0 0 1.9587 -0.3894 0.6183 C 0 0 0 0 0 0 2.1862 0.8525 1.2423 C 0 0 0 0 0 0 1.1242 1.7635 1.4004 C 0 0 0 0 0 0 -0.1639 1.4339 0.9357 C 0 0 0 0 0 0 -0.3976 0.1922 0.3103 C 0 0 0 0 0 0 -1.6843 -0.1145 -0.1396 N 0 0 0 0 0 0 -1.9042 -1.2578 -0.7180 C 0 0 0 0 0 0 -3.5528 -1.7759 -1.3253 S 0 0 0 0 0 0 -4.5698 -0.3256 -0.8990 C 0 0 0 0 0 0 -6.0427 -0.4393 -1.2942 C 0 0 0 0 0 0 -6.8228 0.4719 -1.0221 O 0 0 0 0 0 0 -6.4464 -1.5435 -1.9351 N 0 0 0 0 0 0 -7.7741 -1.7033 -2.3181 N 0 0 0 0 0 0 -8.2421 -2.8006 -3.0235 C 0 0 0 0 0 0 -7.4583 -3.8221 -3.4341 C 0 0 0 0 0 0 -7.9028 -5.0520 -4.2032 C 0 0 0 0 0 0 -9.6798 -2.7101 -3.3215 C 0 0 0 0 0 0 -10.1378 -2.6705 -4.6561 C 0 0 0 0 0 0 -11.5139 -2.5648 -4.9378 C 0 0 0 0 0 0 -12.4431 -2.4919 -3.8816 C 0 0 0 0 0 0 -11.9942 -2.5231 -2.5486 C 0 0 0 0 0 0 -10.6177 -2.6289 -2.2699 C 0 0 0 0 0 0 -13.7774 -2.3890 -4.1391 O 0 0 0 0 0 0 -3.5156 -9.0361 -4.6741 H 0 0 0 0 0 0 -1.8056 -9.4641 -4.6705 H 0 0 0 0 0 0 -2.9126 -10.2481 -3.5440 H 0 0 0 0 0 0 -1.5648 -8.4987 -2.3681 H 0 0 0 0 0 0 -3.2813 -8.0689 -2.3718 H 0 0 0 0 0 0 -1.4524 -4.7537 -4.7682 H 0 0 0 0 0 0 -0.9019 -2.6407 -3.6049 H 0 0 0 0 0 0 -1.5107 -4.6012 0.2015 H 0 0 0 0 0 0 -2.0523 -6.6890 -0.9503 H 0 0 0 0 0 0 2.7750 -1.0881 0.4965 H 0 0 0 0 0 0 3.1746 1.1052 1.5987 H 0 0 0 0 0 0 1.2969 2.7166 1.8788 H 0 0 0 0 0 0 -0.9733 2.1388 1.0618 H 0 0 0 0 0 0 -4.5152 -0.1551 0.1765 H 0 0 0 0 0 0 -4.1530 0.5578 -1.3835 H 0 0 0 0 0 0 -5.8187 -2.3017 -2.1596 H 0 0 0 0 0 0 -8.3924 -0.9302 -2.0890 H 0 0 0 0 0 0 -6.4013 -3.8093 -3.2171 H 0 0 0 0 0 0 -8.9866 -5.1294 -4.2839 H 0 0 0 0 0 0 -7.4821 -5.0383 -5.2085 H 0 0 0 0 0 0 -7.5469 -5.9500 -3.6980 H 0 0 0 0 0 0 -9.4269 -2.7211 -5.4679 H 0 0 0 0 0 0 -11.8419 -2.5388 -5.9662 H 0 0 0 0 0 0 -12.7066 -2.4663 -1.7384 H 0 0 0 0 0 0 -10.2821 -2.6556 -1.2434 H 0 0 0 0 0 0 -13.9875 -2.3740 -5.0596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 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 18 2 0 0 0 13 14 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 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 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 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 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 30 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02707748 > 21.3459 > 6.07084e-05 > 1 $$$$ ZINC02707756 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -4.8486 -7.8092 2.6404 C 0 0 0 0 0 0 -4.1156 -6.4734 2.5069 C 0 0 0 0 0 0 -3.3385 -6.5073 1.3189 O 0 0 0 0 0 0 -2.5606 -5.4117 1.0147 C 0 0 0 0 0 0 -1.7507 -5.5074 -0.1341 C 0 0 0 0 0 0 -0.9248 -4.4379 -0.5280 C 0 0 0 0 0 0 -0.9051 -3.2455 0.2285 C 0 0 0 0 0 0 -1.7081 -3.1421 1.3855 C 0 0 0 0 0 0 -2.5304 -4.2166 1.7758 C 0 0 0 0 0 0 -0.0896 -2.1471 -0.1817 N 0 0 0 0 0 0 1.1441 -2.0333 0.3856 C 0 0 0 0 0 0 1.5772 -2.7963 1.2551 O 0 0 0 0 0 0 2.0004 -0.9005 -0.0998 C 0 0 0 0 0 0 3.3014 -0.6888 0.4072 C 0 0 0 0 0 0 4.0792 0.3822 -0.0740 C 0 0 0 0 0 0 3.5575 1.2407 -1.0607 C 0 0 0 0 0 0 2.2599 1.0294 -1.5660 C 0 0 0 0 0 0 1.4767 -0.0410 -1.0882 C 0 0 0 0 0 0 0.1907 -0.2286 -1.6009 N 0 0 0 0 0 0 -0.5352 -1.2144 -1.1635 C 0 0 0 0 0 0 -2.2427 -1.5378 -1.7426 S 0 0 0 0 0 0 -2.4696 -0.2021 -2.9597 C 0 0 0 0 0 0 -3.8319 -0.2002 -3.6529 C 0 0 0 0 0 0 -4.2131 0.8014 -4.2568 O 0 0 0 0 0 0 -4.5768 -1.3111 -3.5918 N 0 0 0 0 0 0 -5.8243 -1.3665 -4.2018 N 0 0 0 0 0 0 -6.7175 -2.4083 -4.0076 C 0 0 0 0 0 0 -6.4672 -3.4709 -3.2185 C 0 0 0 0 0 0 -8.0108 -2.2388 -4.6960 C 0 0 0 0 0 0 -8.0546 -1.7631 -6.0259 C 0 0 0 0 0 0 -9.2858 -1.6108 -6.6896 C 0 0 0 0 0 0 -10.4808 -1.9373 -6.0268 C 0 0 0 0 0 0 -10.4671 -2.4186 -4.7042 C 0 0 0 0 0 0 -9.2218 -2.5696 -4.0452 C 0 0 0 0 0 0 -11.6934 -2.7109 -4.1422 O 0 0 0 0 0 0 -11.7155 -3.1913 -2.8060 C 0 0 0 0 0 0 -11.6790 -1.7953 -6.6550 O 0 0 0 0 0 0 -5.4609 -7.8309 3.5419 H 0 0 0 0 0 0 -5.5022 -7.9826 1.7854 H 0 0 0 0 0 0 -4.1415 -8.6372 2.6948 H 0 0 0 0 0 0 -3.4757 -6.3175 3.3770 H 0 0 0 0 0 0 -4.8413 -5.6597 2.4641 H 0 0 0 0 0 0 -1.7624 -6.4173 -0.7160 H 0 0 0 0 0 0 -0.3099 -4.5388 -1.4106 H 0 0 0 0 0 0 -1.6960 -2.2396 1.9797 H 0 0 0 0 0 0 -3.1285 -4.0983 2.6659 H 0 0 0 0 0 0 3.7031 -1.3482 1.1643 H 0 0 0 0 0 0 5.0748 0.5441 0.3139 H 0 0 0 0 0 0 4.1527 2.0629 -1.4308 H 0 0 0 0 0 0 1.8670 1.6939 -2.3224 H 0 0 0 0 0 0 -2.3340 0.7586 -2.4619 H 0 0 0 0 0 0 -1.6965 -0.2773 -3.7247 H 0 0 0 0 0 0 -4.2844 -2.1407 -3.0964 H 0 0 0 0 0 0 -6.1073 -0.5202 -4.6881 H 0 0 0 0 0 0 -7.2021 -4.2524 -3.0902 H 0 0 0 0 0 0 -5.5362 -3.5961 -2.6877 H 0 0 0 0 0 0 -7.1415 -1.5241 -6.5515 H 0 0 0 0 0 0 -9.3148 -1.2484 -7.7067 H 0 0 0 0 0 0 -9.1743 -2.9275 -3.0292 H 0 0 0 0 0 0 -11.1740 -4.1336 -2.7120 H 0 0 0 0 0 0 -11.2949 -2.4614 -2.1129 H 0 0 0 0 0 0 -12.7473 -3.3735 -2.5057 H 0 0 0 0 0 0 -12.3622 -2.0621 -6.0547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 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 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC02707756 > 14.492 > 9.34793e-05 > 1 $$$$ ZINC02707764 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -8.8187 -3.0355 -2.2710 C 0 0 0 0 0 0 -9.0583 -1.5254 -2.2268 C 0 0 0 0 0 0 -9.7087 -1.2121 -1.0039 O 0 0 0 0 0 0 -10.0544 0.0998 -0.7644 C 0 0 0 0 0 0 -10.7559 0.3638 0.4285 C 0 0 0 0 0 0 -11.1478 1.6736 0.7625 C 0 0 0 0 0 0 -10.8331 2.7463 -0.1005 C 0 0 0 0 0 0 -10.1365 2.4914 -1.3021 C 0 0 0 0 0 0 -9.7493 1.1782 -1.6319 C 0 0 0 0 0 0 -11.2036 4.0811 0.2470 N 0 0 0 0 0 0 -12.3738 4.5614 -0.2598 C 0 0 0 0 0 0 -13.1064 3.9269 -1.0255 O 0 0 0 0 0 0 -12.7635 5.9487 0.1594 C 0 0 0 0 0 0 -13.9592 6.5481 -0.2935 C 0 0 0 0 0 0 -14.2958 7.8508 0.1229 C 0 0 0 0 0 0 -13.4384 8.5535 0.9912 C 0 0 0 0 0 0 -12.2458 7.9554 1.4427 C 0 0 0 0 0 0 -11.9037 6.6518 1.0291 C 0 0 0 0 0 0 -10.7137 6.0803 1.4864 N 0 0 0 0 0 0 -10.3941 4.8783 1.1080 C 0 0 0 0 0 0 -8.8477 4.0417 1.6225 S 0 0 0 0 0 0 -8.0899 5.3088 2.6893 C 0 0 0 0 0 0 -6.7493 4.9057 3.3037 C 0 0 0 0 0 0 -6.0459 5.7521 3.8534 O 0 0 0 0 0 0 -6.3768 3.6214 3.2338 N 0 0 0 0 0 0 -5.1651 3.2014 3.7739 N 0 0 0 0 0 0 -4.6631 1.9184 3.6237 C 0 0 0 0 0 0 -5.2995 0.9413 2.9498 C 0 0 0 0 0 0 -3.3287 1.7165 4.2234 C 0 0 0 0 0 0 -2.9728 2.3567 5.4273 C 0 0 0 0 0 0 -1.6965 2.1267 5.9679 C 0 0 0 0 0 0 -0.7859 1.3218 5.3906 N 0 0 0 0 0 0 -1.1258 0.7071 4.2430 C 0 0 0 0 0 0 -2.3775 0.8678 3.6261 C 0 0 0 0 0 0 -8.1943 -3.3559 -1.4368 H 0 0 0 0 0 0 -9.7609 -3.5807 -2.2128 H 0 0 0 0 0 0 -8.3196 -3.3254 -3.1955 H 0 0 0 0 0 0 -9.6766 -1.2271 -3.0750 H 0 0 0 0 0 0 -8.1041 -1.0008 -2.2960 H 0 0 0 0 0 0 -10.9988 -0.4535 1.0918 H 0 0 0 0 0 0 -11.6888 1.8482 1.6814 H 0 0 0 0 0 0 -9.8976 3.3007 -1.9771 H 0 0 0 0 0 0 -9.2190 1.0249 -2.5589 H 0 0 0 0 0 0 -14.6186 6.0088 -0.9596 H 0 0 0 0 0 0 -15.2109 8.3094 -0.2236 H 0 0 0 0 0 0 -13.6950 9.5528 1.3115 H 0 0 0 0 0 0 -11.5931 8.5025 2.1080 H 0 0 0 0 0 0 -8.7773 5.5540 3.4991 H 0 0 0 0 0 0 -7.9425 6.2200 2.1088 H 0 0 0 0 0 0 -6.9367 2.9132 2.7813 H 0 0 0 0 0 0 -4.5947 3.9276 4.1977 H 0 0 0 0 0 0 -6.2631 1.0855 2.4872 H 0 0 0 0 0 0 -4.8605 -0.0409 2.8512 H 0 0 0 0 0 0 -3.6641 2.9983 5.9525 H 0 0 0 0 0 0 -1.4008 2.5997 6.8927 H 0 0 0 0 0 0 -0.3761 0.0675 3.8011 H 0 0 0 0 0 0 -2.5865 0.3546 2.7000 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 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 18 2 0 0 0 13 14 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 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 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 22 23 1 0 0 0 22 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 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC02707764 > -20.7354 > 0.000106751 > 1 $$$$ ZINC02707778 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.0846 -8.7044 0.7170 C 0 0 0 0 0 0 -4.4147 -7.3315 0.7949 C 0 0 0 0 0 0 -3.6446 -7.1430 -0.3833 O 0 0 0 0 0 0 -2.9227 -5.9769 -0.5133 C 0 0 0 0 0 0 -2.1210 -5.8517 -1.6650 C 0 0 0 0 0 0 -1.3513 -4.6947 -1.8883 C 0 0 0 0 0 0 -1.3806 -3.6363 -0.9538 C 0 0 0 0 0 0 -2.1751 -3.7550 0.2075 C 0 0 0 0 0 0 -2.9412 -4.9161 0.4264 C 0 0 0 0 0 0 -0.6240 -2.4482 -1.1895 N 0 0 0 0 0 0 0.6142 -2.3685 -0.6262 C 0 0 0 0 0 0 1.0998 -3.2420 0.0996 O 0 0 0 0 0 0 1.4065 -1.1302 -0.9280 C 0 0 0 0 0 0 2.7059 -0.9406 -0.4084 C 0 0 0 0 0 0 3.4227 0.2324 -0.7149 C 0 0 0 0 0 0 2.8417 1.2146 -1.5398 C 0 0 0 0 0 0 1.5457 1.0252 -2.0577 C 0 0 0 0 0 0 0.8234 -0.1469 -1.7544 C 0 0 0 0 0 0 -0.4621 -0.3114 -2.2762 N 0 0 0 0 0 0 -1.1319 -1.3906 -1.9993 C 0 0 0 0 0 0 -2.8324 -1.7003 -2.6061 S 0 0 0 0 0 0 -3.1479 -0.1941 -3.5799 C 0 0 0 0 0 0 -4.5263 -0.1428 -4.2385 C 0 0 0 0 0 0 -4.9654 0.9237 -4.6649 O 0 0 0 0 0 0 -5.2235 -1.2814 -4.3436 N 0 0 0 0 0 0 -6.4930 -1.2894 -4.9099 N 0 0 0 0 0 0 -7.3825 -2.3409 -4.7453 C 0 0 0 0 0 0 -7.0980 -3.4671 -4.0640 C 0 0 0 0 0 0 -8.7213 -2.1150 -5.3248 C 0 0 0 0 0 0 -9.8647 -2.2745 -4.5111 C 0 0 0 0 0 0 -11.1557 -2.0621 -5.0330 C 0 0 0 0 0 0 -11.3164 -1.6909 -6.3810 C 0 0 0 0 0 0 -10.1860 -1.5378 -7.2051 C 0 0 0 0 0 0 -8.8958 -1.7520 -6.6843 C 0 0 0 0 0 0 -7.8204 -1.6194 -7.5131 O 0 0 0 0 0 0 -5.7352 -8.7720 -0.1550 H 0 0 0 0 0 0 -4.3398 -9.4970 0.6414 H 0 0 0 0 0 0 -5.6893 -8.8954 1.6035 H 0 0 0 0 0 0 -3.7769 -7.2842 1.6790 H 0 0 0 0 0 0 -5.1774 -6.5559 0.8795 H 0 0 0 0 0 0 -2.0955 -6.6586 -2.3827 H 0 0 0 0 0 0 -0.7416 -4.6257 -2.7776 H 0 0 0 0 0 0 -2.1998 -2.9574 0.9362 H 0 0 0 0 0 0 -3.5349 -4.9684 1.3258 H 0 0 0 0 0 0 3.1532 -1.6947 0.2245 H 0 0 0 0 0 0 4.4171 0.3775 -0.3174 H 0 0 0 0 0 0 3.3901 2.1150 -1.7758 H 0 0 0 0 0 0 1.1071 1.7848 -2.6892 H 0 0 0 0 0 0 -3.0430 0.6765 -2.9316 H 0 0 0 0 0 0 -2.3913 -0.1043 -4.3597 H 0 0 0 0 0 0 -4.8874 -2.1624 -3.9817 H 0 0 0 0 0 0 -6.8290 -0.3793 -5.2224 H 0 0 0 0 0 0 -7.8411 -4.2446 -3.9535 H 0 0 0 0 0 0 -6.1381 -3.6489 -3.6058 H 0 0 0 0 0 0 -9.7517 -2.5517 -3.4733 H 0 0 0 0 0 0 -12.0220 -2.1819 -4.3984 H 0 0 0 0 0 0 -12.3047 -1.5268 -6.7852 H 0 0 0 0 0 0 -10.3076 -1.2605 -8.2422 H 0 0 0 0 0 0 -7.0209 -1.8544 -7.0617 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 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 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 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 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 M END > ZINC02707778 > 26.9886 > 9.55334e-05 > 1 $$$$ ZINC02716082 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -2.9835 11.9743 -2.9404 C 0 0 0 0 0 0 -1.6824 12.1593 -2.1779 C 0 0 0 0 0 0 -1.4391 13.4047 -1.5636 C 0 0 0 0 0 0 -0.2560 13.6216 -0.8387 C 0 0 0 0 0 0 0.6955 12.5949 -0.7220 C 0 0 0 0 0 0 0.4768 11.3413 -1.3403 C 0 0 0 0 0 0 -0.7209 11.1192 -2.0711 C 0 0 0 0 0 0 -0.9540 9.7626 -2.7319 C 0 0 0 0 0 0 1.3973 10.2628 -1.2247 N 0 0 0 0 0 0 2.7025 10.2569 -0.9031 C 0 0 0 0 0 0 3.3608 11.2563 -0.6263 O 0 0 0 0 0 0 3.3965 8.8966 -0.9106 C 0 0 0 0 0 0 2.2934 7.4716 -1.1996 S 0 0 0 0 0 0 3.3440 6.0537 -1.1907 C 0 0 0 0 0 0 2.8384 4.7609 -1.3165 C 0 0 0 0 0 0 3.7921 3.7411 -1.3125 C 0 0 0 0 0 0 5.0990 3.9949 -1.1922 N 0 0 0 0 0 0 5.4788 5.2638 -1.0704 C 0 0 0 0 0 0 4.6500 6.3068 -1.0649 N 0 0 0 0 0 0 6.9297 5.5409 -0.9315 C 0 0 0 0 0 0 7.4073 6.8662 -0.7901 C 0 0 0 0 0 0 8.7852 7.1315 -0.6577 C 0 0 0 0 0 0 9.7235 6.0710 -0.6636 C 0 0 0 0 0 0 9.2515 4.7522 -0.8041 C 0 0 0 0 0 0 7.8742 4.4871 -0.9364 C 0 0 0 0 0 0 11.0852 6.2372 -0.5402 O 0 0 0 0 0 0 11.5884 7.5575 -0.3979 C 0 0 0 0 0 0 3.4635 2.4165 -1.4443 O 0 0 0 0 0 0 2.1434 2.0317 -1.3981 C 0 0 0 0 0 0 1.8383 0.6597 -1.3367 C 0 0 0 0 0 0 0.5806 0.1841 -1.2728 N 0 0 0 0 0 0 -0.4327 1.0705 -1.2733 C 0 0 0 0 0 0 -0.2515 2.4673 -1.3337 C 0 0 0 0 0 0 1.0730 2.9589 -1.4016 C 0 0 0 0 0 0 1.3654 4.4480 -1.4682 C 0 0 0 0 0 0 -1.4696 3.3778 -1.2885 C 0 0 0 0 0 0 -1.5432 4.2699 -2.3814 O 0 0 0 0 0 0 2.9410 -0.3778 -1.3320 C 0 0 0 0 0 0 -2.7852 11.8153 -4.0006 H 0 0 0 0 0 0 -3.5384 11.1200 -2.5523 H 0 0 0 0 0 0 -3.6258 12.8509 -2.8521 H 0 0 0 0 0 0 -2.1617 14.2044 -1.6408 H 0 0 0 0 0 0 -0.0774 14.5760 -0.3655 H 0 0 0 0 0 0 1.5846 12.7917 -0.1425 H 0 0 0 0 0 0 -1.1316 9.0021 -1.9713 H 0 0 0 0 0 0 -1.8001 9.7509 -3.4156 H 0 0 0 0 0 0 -0.0816 9.4688 -3.3163 H 0 0 0 0 0 0 1.0395 9.3528 -1.4715 H 0 0 0 0 0 0 3.9070 8.7599 0.0430 H 0 0 0 0 0 0 4.1663 8.9110 -1.6826 H 0 0 0 0 0 0 6.7145 7.6947 -0.7820 H 0 0 0 0 0 0 9.0949 8.1599 -0.5529 H 0 0 0 0 0 0 9.9563 3.9336 -0.8103 H 0 0 0 0 0 0 7.5454 3.4634 -1.0425 H 0 0 0 0 0 0 11.3463 8.1721 -1.2660 H 0 0 0 0 0 0 11.2031 8.0359 0.5036 H 0 0 0 0 0 0 12.6743 7.5212 -0.3127 H 0 0 0 0 0 0 -1.4241 0.6458 -1.2137 H 0 0 0 0 0 0 0.8067 4.9613 -0.6856 H 0 0 0 0 0 0 1.0267 4.8355 -2.4294 H 0 0 0 0 0 0 -2.3806 2.7773 -1.2731 H 0 0 0 0 0 0 -1.4563 3.9462 -0.3576 H 0 0 0 0 0 0 -2.3778 4.7158 -2.3559 H 0 0 0 0 0 0 3.5408 -0.2902 -2.2376 H 0 0 0 0 0 0 3.5929 -0.2278 -0.4716 H 0 0 0 0 0 0 2.5374 -1.3895 -1.2846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 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 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 38 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC02716082 > -159.97 > 9.38702e-05 > 1 $$$$ ZINC02716086 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -2.9729 8.3314 4.0088 C 0 0 0 0 0 0 -2.9841 6.8285 4.1924 C 0 0 0 0 0 0 -2.3279 5.9883 3.2744 C 0 0 0 0 0 0 -2.3719 4.5899 3.4932 C 0 0 0 0 0 0 -3.0632 4.1013 4.6260 C 0 0 0 0 0 0 -3.6809 5.0407 5.4765 C 0 0 0 0 0 0 -3.6449 6.3710 5.2724 N 0 0 0 0 0 0 -3.1341 2.6219 4.9722 C 0 0 0 0 0 0 -3.6988 1.8355 3.9436 O 0 0 0 0 0 0 -1.6754 3.6518 2.5225 C 0 0 0 0 0 0 -0.8198 4.3873 1.5137 C 0 0 0 0 0 0 -0.8624 5.7793 1.4155 C 0 0 0 0 0 0 -0.1247 6.4487 0.5240 N 0 0 0 0 0 0 0.6693 5.7467 -0.2799 C 0 0 0 0 0 0 0.7805 4.4194 -0.2677 N 0 0 0 0 0 0 0.0391 3.7496 0.6203 C 0 0 0 0 0 0 0.2067 1.9941 0.5800 S 0 0 0 0 0 0 1.5088 1.6548 -0.6498 C 0 0 0 0 0 0 1.7989 0.1734 -0.8772 C 0 0 0 0 0 0 2.8674 -0.1501 -1.3899 O 0 0 0 0 0 0 0.8361 -0.6857 -0.5055 N 0 0 0 0 0 0 0.7631 -2.1009 -0.5852 C 0 0 0 0 0 0 1.7987 -2.9268 -1.0848 C 0 0 0 0 0 0 1.6328 -4.3232 -1.1244 C 0 0 0 0 0 0 0.4366 -4.9030 -0.6665 C 0 0 0 0 0 0 -0.5962 -4.0871 -0.1677 C 0 0 0 0 0 0 -0.4415 -2.6788 -0.1228 C 0 0 0 0 0 0 -1.4081 -1.8138 0.3531 O 0 0 0 0 0 0 -2.6524 -2.3582 0.7672 C 0 0 0 0 0 0 1.4914 6.4938 -1.2635 C 0 0 0 0 0 0 2.3771 5.8162 -2.1357 C 0 0 0 0 0 0 3.1593 6.5240 -3.0704 C 0 0 0 0 0 0 3.0734 7.9349 -3.1552 C 0 0 0 0 0 0 2.1935 8.6114 -2.2892 C 0 0 0 0 0 0 1.4119 7.9037 -1.3549 C 0 0 0 0 0 0 3.7987 8.7063 -4.0363 O 0 0 0 0 0 0 4.6957 8.0494 -4.9196 C 0 0 0 0 0 0 -1.6665 6.5558 2.2097 O 0 0 0 0 0 0 -1.9482 8.7022 4.0175 H 0 0 0 0 0 0 -3.4262 8.5948 3.0534 H 0 0 0 0 0 0 -3.5269 8.8348 4.8015 H 0 0 0 0 0 0 -4.2157 4.7177 6.3576 H 0 0 0 0 0 0 -2.1302 2.2587 5.1960 H 0 0 0 0 0 0 -3.7250 2.4802 5.8785 H 0 0 0 0 0 0 -3.7846 0.9448 4.2519 H 0 0 0 0 0 0 -2.4260 3.0723 1.9843 H 0 0 0 0 0 0 -1.0513 2.9529 3.0795 H 0 0 0 0 0 0 2.4272 2.1506 -0.3342 H 0 0 0 0 0 0 1.2216 2.0965 -1.6042 H 0 0 0 0 0 0 0.0196 -0.2563 -0.0913 H 0 0 0 0 0 0 2.7301 -2.5168 -1.4432 H 0 0 0 0 0 0 2.4271 -4.9477 -1.5072 H 0 0 0 0 0 0 0.3112 -5.9757 -0.6977 H 0 0 0 0 0 0 -1.4983 -4.5689 0.1755 H 0 0 0 0 0 0 -3.3101 -1.5495 1.0857 H 0 0 0 0 0 0 -3.1493 -2.8845 -0.0490 H 0 0 0 0 0 0 -2.5293 -3.0352 1.6135 H 0 0 0 0 0 0 2.4636 4.7405 -2.0926 H 0 0 0 0 0 0 3.8182 5.9582 -3.7108 H 0 0 0 0 0 0 2.1180 9.6876 -2.3431 H 0 0 0 0 0 0 0.7466 8.4534 -0.7049 H 0 0 0 0 0 0 5.1905 8.7910 -5.5467 H 0 0 0 0 0 0 5.4707 7.5106 -4.3727 H 0 0 0 0 0 0 4.1704 7.3577 -5.5795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 38 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 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 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 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC02716086 > -161.224 > 5.78068e-05 > 1 $$$$ ZINC02716641 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.3399 -4.1350 2.0736 C 0 0 0 0 0 0 -5.4218 -4.3588 1.0021 C 0 0 0 0 0 0 -5.9634 -3.1026 0.4387 N 0 0 1 0 0 0 -6.4772 -2.1085 1.3987 C 0 0 0 0 0 0 -7.5584 -2.6488 2.3202 C 0 0 0 0 0 0 -8.6944 -3.2834 1.7751 C 0 0 0 0 0 0 -9.7011 -3.7855 2.6223 C 0 0 0 0 0 0 -9.5770 -3.6519 4.0187 C 0 0 0 0 0 0 -8.4464 -3.0157 4.5670 C 0 0 0 0 0 0 -7.4392 -2.5136 3.7197 C 0 0 0 0 0 0 -5.3449 -2.5284 -1.0764 S 0 0 0 0 0 0 -6.2010 -1.4141 -1.5092 O 0 0 0 0 0 0 -5.1416 -3.6973 -1.9448 O 0 0 0 0 0 0 -3.7424 -1.8609 -0.6331 C 0 0 0 0 0 0 -2.5857 -2.6470 -0.7937 C 0 0 0 0 0 0 -1.3301 -2.1223 -0.4262 C 0 0 0 0 0 0 -1.2228 -0.8079 0.0835 C 0 0 0 0 0 0 -2.3948 -0.0281 0.2431 C 0 0 0 0 0 0 -3.6521 -0.5527 -0.1204 C 0 0 0 0 0 0 0.1242 -0.2767 0.4869 C 0 0 0 0 0 0 0.9750 -1.0365 0.9445 O 0 0 0 0 0 0 0.3082 1.0279 0.2385 N 0 0 0 0 0 0 1.4355 1.8269 0.5217 C 0 0 0 0 0 0 1.3476 3.1170 0.1921 N 0 0 0 0 0 0 2.5331 3.7744 0.5320 C 0 0 0 0 0 0 2.8225 5.1505 0.3359 C 0 0 0 0 0 0 4.0803 5.6698 0.7379 C 0 0 0 0 0 0 5.0488 4.8379 1.3308 C 0 0 0 0 0 0 4.7775 3.4740 1.5323 C 0 0 0 0 0 0 3.5339 2.9530 1.1365 C 0 0 0 0 0 0 2.9485 1.2975 1.2761 S 0 0 0 0 0 0 1.8336 5.9173 -0.2491 O 0 0 0 0 0 0 2.0814 7.2954 -0.4810 C 0 0 0 0 0 0 0.8400 7.8953 -1.1412 C 0 0 0 0 0 0 -3.5176 -3.5228 1.7068 H 0 0 0 0 0 0 -4.7446 -3.6596 2.9667 H 0 0 0 0 0 0 -3.9179 -5.0898 2.3881 H 0 0 0 0 0 0 -6.2426 -4.9361 1.4295 H 0 0 0 0 0 0 -5.0211 -4.9762 0.1975 H 0 0 0 0 0 0 -5.6508 -1.6851 1.9695 H 0 0 0 0 0 0 -6.9220 -1.2749 0.8543 H 0 0 0 0 0 0 -8.7879 -3.3888 0.7029 H 0 0 0 0 0 0 -10.5677 -4.2730 2.1994 H 0 0 0 0 0 0 -10.3497 -4.0369 4.6685 H 0 0 0 0 0 0 -8.3528 -2.9126 5.6384 H 0 0 0 0 0 0 -6.5761 -2.0273 4.1502 H 0 0 0 0 0 0 -2.6701 -3.6496 -1.1884 H 0 0 0 0 0 0 -0.4425 -2.7308 -0.5375 H 0 0 0 0 0 0 -2.3443 0.9703 0.6542 H 0 0 0 0 0 0 -4.5507 0.0372 -0.0087 H 0 0 0 0 0 0 -0.4558 1.5094 -0.2045 H 0 0 0 0 0 0 4.3279 6.7113 0.6013 H 0 0 0 0 0 0 6.0027 5.2512 1.6308 H 0 0 0 0 0 0 5.5131 2.8248 1.9863 H 0 0 0 0 0 0 2.2821 7.8117 0.4590 H 0 0 0 0 0 0 2.9437 7.4244 -1.1371 H 0 0 0 0 0 0 0.6246 7.3987 -2.0875 H 0 0 0 0 0 0 -0.0340 7.7845 -0.4991 H 0 0 0 0 0 0 0.9778 8.9576 -1.3422 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 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 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 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 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 50 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 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 32 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 31 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02716641 > 4.70853 > 0.000100229 > 1 > 3_S_11_4_2 $$$$ ZINC02721154 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 3.3410 3.9862 -0.3034 C 0 0 0 0 0 0 4.0130 2.9702 -1.0091 C 0 0 0 0 0 0 3.3021 2.1432 -1.9011 C 0 0 0 0 0 0 1.9144 2.3206 -2.0932 C 0 0 0 0 0 0 1.2515 3.3460 -1.3853 C 0 0 0 0 0 0 1.9589 4.1743 -0.4924 C 0 0 0 0 0 0 1.1780 1.4646 -3.0145 C 0 0 0 0 0 0 -0.0273 0.8156 -2.8865 C 0 0 0 0 0 0 -0.2744 0.1497 -4.1376 C 0 0 0 0 0 0 -1.3143 -0.6636 -4.6469 C 0 0 0 0 0 0 -1.2600 -1.1861 -5.9562 C 0 0 0 0 0 0 -0.1589 -0.9053 -6.7881 C 0 0 0 0 0 0 0.8921 -0.1002 -6.3104 C 0 0 0 0 0 0 0.8276 0.4149 -5.0031 C 0 0 0 0 0 0 1.6861 1.2145 -4.2777 N 0 0 0 0 0 0 2.5490 1.6173 -4.6068 H 0 0 0 0 0 0 -1.1588 0.7054 -1.5445 S 0 0 0 0 0 0 -0.1518 0.3097 -0.0914 C 0 0 0 0 0 0 -1.0210 0.1244 1.1567 C 0 0 0 0 0 0 -0.1960 -0.1600 2.3226 N 0 0 0 0 0 0 -0.6884 -0.4010 3.5417 C 0 0 0 0 0 0 -1.8889 -0.3837 3.7990 O 0 0 0 0 0 0 0.3340 -0.6222 4.6195 C 0 0 0 0 0 0 1.5400 -1.3148 4.3520 C 0 0 0 0 0 0 2.4796 -1.5288 5.3811 C 0 0 0 0 0 0 2.2079 -1.0656 6.6829 C 0 0 0 0 0 0 1.0132 -0.3750 6.9611 C 0 0 0 0 0 0 0.0740 -0.1647 5.9313 C 0 0 0 0 0 0 3.4012 -1.3424 7.9915 S 0 0 0 0 0 0 4.7211 -1.5452 7.3765 O 0 0 0 0 0 0 3.2048 -0.3132 9.0225 O 0 0 0 0 0 0 2.9239 -2.8540 8.6832 N 0 0 0 0 0 0 1.7224 -2.9109 9.5345 C 0 0 0 0 0 0 0.5235 -3.4955 8.7637 C 0 0 0 0 0 0 0.8732 -4.7480 8.1882 O 0 0 0 0 0 0 1.9362 -4.6280 7.2519 C 0 0 0 0 0 0 3.2026 -4.1028 7.9531 C 0 0 0 0 0 0 3.8851 4.6223 0.3804 H 0 0 0 0 0 0 5.0740 2.8248 -0.8652 H 0 0 0 0 0 0 3.8254 1.3604 -2.4307 H 0 0 0 0 0 0 0.1902 3.4962 -1.5269 H 0 0 0 0 0 0 1.4401 4.9552 0.0450 H 0 0 0 0 0 0 -2.1613 -0.8793 -4.0124 H 0 0 0 0 0 0 -2.0684 -1.8037 -6.3231 H 0 0 0 0 0 0 -0.1232 -1.3073 -7.7914 H 0 0 0 0 0 0 1.7367 0.1176 -6.9463 H 0 0 0 0 0 0 0.4142 -0.5984 -0.3019 H 0 0 0 0 0 0 0.5694 1.1092 0.0727 H 0 0 0 0 0 0 -1.6081 1.0258 1.3427 H 0 0 0 0 0 0 -1.7315 -0.6902 1.0033 H 0 0 0 0 0 0 0.8052 -0.1287 2.2214 H 0 0 0 0 0 0 1.7487 -1.6963 3.3628 H 0 0 0 0 0 0 3.4047 -2.0516 5.1846 H 0 0 0 0 0 0 0.8226 -0.0166 7.9625 H 0 0 0 0 0 0 -0.8507 0.3544 6.1454 H 0 0 0 0 0 0 1.9410 -3.5421 10.3963 H 0 0 0 0 0 0 1.4845 -1.9229 9.9301 H 0 0 0 0 0 0 0.1784 -2.8137 7.9866 H 0 0 0 0 0 0 -0.3172 -3.6435 9.4420 H 0 0 0 0 0 0 1.6366 -3.9771 6.4306 H 0 0 0 0 0 0 2.1324 -5.6082 6.8166 H 0 0 0 0 0 0 4.0110 -3.9568 7.2361 H 0 0 0 0 0 0 3.5562 -4.8472 8.6671 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 42 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 43 1 0 0 0 11 12 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 13 46 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 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 20 21 1 0 0 0 20 51 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 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC02721154 > -1.79331 > 8.97758e-05 > 1 $$$$ ZINC02721186 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.6695 -2.0563 8.5426 C 0 0 0 0 0 0 2.4116 -0.6993 9.0371 N 0 0 0 0 0 0 1.1770 -0.5444 9.8151 C 0 0 0 0 0 0 2.9398 0.6340 8.0700 S 0 0 0 0 0 0 4.2724 0.2939 7.5503 O 0 0 0 0 0 0 2.7243 1.8565 8.8573 O 0 0 0 0 0 0 1.7772 0.6227 6.7054 C 0 0 0 0 0 0 0.5565 1.3136 6.8227 C 0 0 0 0 0 0 -0.3613 1.2936 5.7530 C 0 0 0 0 0 0 -0.0567 0.5992 4.5600 C 0 0 0 0 0 0 1.1714 -0.0988 4.4573 C 0 0 0 0 0 0 2.0895 -0.0828 5.5274 C 0 0 0 0 0 0 -1.0557 0.5789 3.4389 C 0 0 0 0 0 0 -2.2629 0.6081 3.6622 O 0 0 0 0 0 0 -0.5382 0.5950 2.2066 N 0 0 0 0 0 0 -1.3403 0.6261 0.9914 C 0 0 0 0 0 0 -0.4448 0.6236 -0.2519 C 0 0 0 0 0 0 -1.4263 0.7169 -1.7722 S 0 0 0 0 0 0 -0.2624 0.6634 -3.0897 C 0 0 0 0 0 0 -0.4338 -0.2182 -4.2136 C 0 0 0 0 0 0 -1.4118 -1.1654 -4.5989 C 0 0 0 0 0 0 -1.2881 -1.8982 -5.7980 C 0 0 0 0 0 0 -0.1778 -1.6989 -6.6412 C 0 0 0 0 0 0 0.8127 -0.7645 -6.2852 C 0 0 0 0 0 0 0.6793 -0.0397 -5.0872 C 0 0 0 0 0 0 1.4704 0.9200 -4.4906 N 0 0 0 0 0 0 2.3222 1.3080 -4.8639 H 0 0 0 0 0 0 0.9095 1.3506 -3.3006 C 0 0 0 0 0 0 1.5687 2.3902 -2.5209 C 0 0 0 0 0 0 0.8312 3.4778 -2.0098 C 0 0 0 0 0 0 1.4606 4.4815 -1.2481 C 0 0 0 0 0 0 2.8512 4.4151 -0.9874 C 0 0 0 0 0 0 3.5862 3.3318 -1.5066 C 0 0 0 0 0 0 2.9547 2.3294 -2.2676 C 0 0 0 0 0 0 3.5491 5.3459 -0.2508 O 0 0 0 0 0 0 2.8336 6.4491 0.2861 C 0 0 0 0 0 0 3.6969 -2.1393 8.1852 H 0 0 0 0 0 0 2.5334 -2.7908 9.3366 H 0 0 0 0 0 0 1.9969 -2.2971 7.7190 H 0 0 0 0 0 0 1.1698 0.4199 10.3253 H 0 0 0 0 0 0 0.3045 -0.5965 9.1634 H 0 0 0 0 0 0 1.0973 -1.3224 10.5746 H 0 0 0 0 0 0 0.3329 1.8515 7.7329 H 0 0 0 0 0 0 -1.3038 1.8166 5.8443 H 0 0 0 0 0 0 1.4140 -0.6601 3.5664 H 0 0 0 0 0 0 3.0304 -0.6097 5.4570 H 0 0 0 0 0 0 0.4645 0.6347 2.1226 H 0 0 0 0 0 0 -1.9691 1.5185 0.9985 H 0 0 0 0 0 0 -2.0119 -0.2343 0.9741 H 0 0 0 0 0 0 0.1598 -0.2834 -0.2867 H 0 0 0 0 0 0 0.2420 1.4680 -0.2166 H 0 0 0 0 0 0 -2.2656 -1.3196 -3.9556 H 0 0 0 0 0 0 -2.0501 -2.6153 -6.0716 H 0 0 0 0 0 0 -0.0887 -2.2625 -7.5598 H 0 0 0 0 0 0 1.6643 -0.6091 -6.9302 H 0 0 0 0 0 0 -0.2311 3.5407 -2.2000 H 0 0 0 0 0 0 0.8526 5.2917 -0.8760 H 0 0 0 0 0 0 4.6475 3.2710 -1.3140 H 0 0 0 0 0 0 3.5394 1.5033 -2.6448 H 0 0 0 0 0 0 2.3824 7.0533 -0.5021 H 0 0 0 0 0 0 2.0585 6.1219 0.9804 H 0 0 0 0 0 0 3.5213 7.0893 0.8386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 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 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 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 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02721186 > -5.64518 > 5.7754e-05 > 1 $$$$ ZINC02721189 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 2.8085 6.3662 0.3911 C 0 0 0 0 0 0 3.5250 5.2666 -0.1518 O 0 0 0 0 0 0 2.8318 4.3505 -0.9110 C 0 0 0 0 0 0 3.5687 3.2733 -1.4402 C 0 0 0 0 0 0 2.9420 2.2858 -2.2244 C 0 0 0 0 0 0 1.5589 2.3556 -2.4911 C 0 0 0 0 0 0 0.8196 3.4372 -1.9699 C 0 0 0 0 0 0 1.4443 4.4260 -1.1852 C 0 0 0 0 0 0 0.9045 1.3313 -3.2946 C 0 0 0 0 0 0 -0.2710 0.6437 -3.1065 C 0 0 0 0 0 0 -0.4349 -0.2170 -4.2476 C 0 0 0 0 0 0 -1.4121 -1.1541 -4.6585 C 0 0 0 0 0 0 -1.2797 -1.8656 -5.8694 C 0 0 0 0 0 0 -0.1614 -1.6544 -6.6991 C 0 0 0 0 0 0 0.8285 -0.7295 -6.3176 C 0 0 0 0 0 0 0.6865 -0.0261 -5.1079 C 0 0 0 0 0 0 1.4748 0.9205 -4.4871 N 0 0 0 0 0 0 2.3305 1.3134 -4.8463 H 0 0 0 0 0 0 -1.4470 0.6779 -1.7991 S 0 0 0 0 0 0 -0.4800 0.5577 -0.2715 C 0 0 0 0 0 0 -1.3869 0.5397 0.9633 C 0 0 0 0 0 0 -0.5959 0.4894 2.1852 N 0 0 0 0 0 0 -1.1252 0.4473 3.4119 C 0 0 0 0 0 0 -2.3344 0.4682 3.6243 O 0 0 0 0 0 0 -0.1376 0.4530 4.5435 C 0 0 0 0 0 0 1.1001 -0.2272 4.4377 C 0 0 0 0 0 0 2.0061 -0.2260 5.5180 C 0 0 0 0 0 0 1.6694 0.4407 6.7118 C 0 0 0 0 0 0 0.4428 1.1214 6.8288 C 0 0 0 0 0 0 -0.4624 1.1168 5.7484 C 0 0 0 0 0 0 2.8190 0.4365 8.0870 S 0 0 0 0 0 0 4.1681 0.1848 7.5597 O 0 0 0 0 0 0 2.5479 1.6165 8.9206 O 0 0 0 0 0 0 2.3655 -0.9541 9.0099 N 0 0 0 0 0 0 1.1340 -0.9139 9.8181 C 0 0 0 0 0 0 -0.0133 -1.6674 9.1188 C 0 0 0 0 0 0 0.4005 -2.9844 8.7772 O 0 0 0 0 0 0 1.4952 -2.9826 7.8702 C 0 0 0 0 0 0 2.7146 -2.2963 8.5132 C 0 0 0 0 0 0 3.4927 6.9957 0.9599 H 0 0 0 0 0 0 2.3694 6.9828 -0.3943 H 0 0 0 0 0 0 2.0238 6.0338 1.0720 H 0 0 0 0 0 0 4.6277 3.2056 -1.2377 H 0 0 0 0 0 0 3.5277 1.4640 -2.6092 H 0 0 0 0 0 0 -0.2404 3.5069 -2.1702 H 0 0 0 0 0 0 0.8350 5.2320 -0.8062 H 0 0 0 0 0 0 -2.2721 -1.3174 -4.0257 H 0 0 0 0 0 0 -2.0413 -2.5754 -6.1626 H 0 0 0 0 0 0 -0.0658 -2.2017 -7.6269 H 0 0 0 0 0 0 1.6861 -0.5651 -6.9521 H 0 0 0 0 0 0 0.1243 -0.3490 -0.3162 H 0 0 0 0 0 0 0.2070 1.4009 -0.2154 H 0 0 0 0 0 0 -2.0163 1.4315 0.9792 H 0 0 0 0 0 0 -2.0578 -0.3207 0.9257 H 0 0 0 0 0 0 0.4072 0.5355 2.1109 H 0 0 0 0 0 0 1.3595 -0.7630 3.5360 H 0 0 0 0 0 0 2.9549 -0.7378 5.4439 H 0 0 0 0 0 0 0.2020 1.6371 7.7473 H 0 0 0 0 0 0 -1.4113 1.6282 5.8407 H 0 0 0 0 0 0 1.3394 -1.3810 10.7817 H 0 0 0 0 0 0 0.8477 0.1166 10.0314 H 0 0 0 0 0 0 -0.3498 -1.1411 8.2256 H 0 0 0 0 0 0 -0.8748 -1.7317 9.7839 H 0 0 0 0 0 0 1.2067 -2.4927 6.9403 H 0 0 0 0 0 0 1.7411 -4.0138 7.6154 H 0 0 0 0 0 0 3.5453 -2.2418 7.8090 H 0 0 0 0 0 0 3.0646 -2.8945 9.3550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 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 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 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 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC02721189 > -2.79393 > 6.3644e-05 > 1 $$$$ ZINC02721208 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 3.9359 4.8405 0.6255 C 0 0 0 0 0 0 3.1904 3.9580 -0.3543 C 0 0 0 0 0 0 3.8679 2.9304 -1.0408 C 0 0 0 0 0 0 3.1729 2.1128 -1.9532 C 0 0 0 0 0 0 1.7951 2.3095 -2.1875 C 0 0 0 0 0 0 1.1261 3.3465 -1.5041 C 0 0 0 0 0 0 1.8169 4.1660 -0.5909 C 0 0 0 0 0 0 1.0744 1.4594 -3.1255 C 0 0 0 0 0 0 -0.1231 0.7932 -3.0134 C 0 0 0 0 0 0 -0.3551 0.1445 -4.2765 C 0 0 0 0 0 0 -1.3818 -0.6736 -4.8043 C 0 0 0 0 0 0 -1.3141 -1.1744 -6.1215 C 0 0 0 0 0 0 -0.2123 -0.8665 -6.9429 C 0 0 0 0 0 0 0.8259 -0.0561 -6.4467 C 0 0 0 0 0 0 0.7482 0.4372 -5.1317 C 0 0 0 0 0 0 1.5928 1.2356 -4.3890 N 0 0 0 0 0 0 2.4533 1.6536 -4.7054 H 0 0 0 0 0 0 -1.2600 0.6460 -1.6791 S 0 0 0 0 0 0 -0.2516 0.3178 -0.2100 C 0 0 0 0 0 0 -1.1239 0.0758 1.0260 C 0 0 0 0 0 0 -0.2962 -0.1287 2.2065 N 0 0 0 0 0 0 -0.7817 -0.4305 3.4146 C 0 0 0 0 0 0 -1.9814 -0.5478 3.6487 O 0 0 0 0 0 0 0.2386 -0.5427 4.5110 C 0 0 0 0 0 0 1.5201 -1.0923 4.2634 C 0 0 0 0 0 0 2.4590 -1.2049 5.3092 C 0 0 0 0 0 0 2.1128 -0.7835 6.6075 C 0 0 0 0 0 0 0.8424 -0.2351 6.8661 C 0 0 0 0 0 0 -0.0956 -0.1261 5.8197 C 0 0 0 0 0 0 3.3061 -0.9304 7.9368 S 0 0 0 0 0 0 4.6514 -0.9776 7.3457 O 0 0 0 0 0 0 2.9750 0.0635 8.9681 O 0 0 0 0 0 0 2.9921 -2.4907 8.6136 N 0 0 0 0 0 0 1.7899 -2.6894 9.4423 C 0 0 0 0 0 0 0.6795 -3.4020 8.6471 C 0 0 0 0 0 0 1.1801 -4.6030 8.0731 O 0 0 0 0 0 0 2.2391 -4.3570 7.1571 C 0 0 0 0 0 0 3.4245 -3.6951 7.8838 C 0 0 0 0 0 0 4.3373 5.7154 0.1134 H 0 0 0 0 0 0 3.2751 5.1826 1.4226 H 0 0 0 0 0 0 4.7646 4.3013 1.0853 H 0 0 0 0 0 0 4.9222 2.7646 -0.8705 H 0 0 0 0 0 0 3.7002 1.3216 -2.4660 H 0 0 0 0 0 0 0.0720 3.5111 -1.6791 H 0 0 0 0 0 0 1.2868 4.9547 -0.0762 H 0 0 0 0 0 0 -2.2291 -0.9103 -4.1777 H 0 0 0 0 0 0 -2.1127 -1.7963 -6.5024 H 0 0 0 0 0 0 -0.1663 -1.2520 -7.9522 H 0 0 0 0 0 0 1.6712 0.1823 -7.0743 H 0 0 0 0 0 0 0.3778 -0.5502 -0.4098 H 0 0 0 0 0 0 0.4111 1.1638 -0.0350 H 0 0 0 0 0 0 -1.7830 0.9295 1.1944 H 0 0 0 0 0 0 -1.7651 -0.7939 0.8700 H 0 0 0 0 0 0 0.6971 0.0152 2.1256 H 0 0 0 0 0 0 1.7890 -1.4410 3.2767 H 0 0 0 0 0 0 3.4410 -1.6178 5.1278 H 0 0 0 0 0 0 0.5940 0.0932 7.8651 H 0 0 0 0 0 0 -1.0770 0.2836 6.0183 H 0 0 0 0 0 0 2.0635 -3.2968 10.3055 H 0 0 0 0 0 0 1.4337 -1.7374 9.8374 H 0 0 0 0 0 0 0.2730 -2.7593 7.8664 H 0 0 0 0 0 0 -0.1508 -3.6491 9.3091 H 0 0 0 0 0 0 1.8819 -3.7395 6.3330 H 0 0 0 0 0 0 2.5535 -5.3057 6.7216 H 0 0 0 0 0 0 4.2237 -3.4536 7.1824 H 0 0 0 0 0 0 3.8478 -4.3987 8.6012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 16 1 0 0 0 8 9 2 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 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 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 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 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 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC02721208 > -4.06786 > 9.92711e-05 > 1 $$$$ ZINC02729964 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 9.0161 8.8104 5.5596 C 0 0 0 0 0 0 9.2436 7.3969 5.0168 C 0 0 0 0 0 0 8.0285 6.9027 4.4812 O 0 0 0 0 0 0 7.9944 5.6670 3.9467 C 0 0 0 0 0 0 8.9755 4.9235 3.8897 O 0 0 0 0 0 0 6.6459 5.2915 3.4293 C 0 0 0 0 0 0 6.4582 4.0190 2.8454 C 0 0 0 0 0 0 5.1975 3.6343 2.3494 C 0 0 0 0 0 0 4.0958 4.5107 2.4343 C 0 0 0 0 0 0 4.2809 5.7913 3.0068 C 0 0 0 0 0 0 5.5426 6.1745 3.5025 C 0 0 0 0 0 0 2.8629 4.0555 1.8939 N 0 0 0 0 0 0 1.6064 4.4835 2.1297 C 0 0 0 0 0 0 1.3480 5.3883 2.9198 O 0 0 0 0 0 0 0.5680 3.7523 1.3989 C 0 0 0 0 0 0 -0.7338 3.9280 1.6851 C 0 0 0 0 0 0 -1.8009 3.2364 0.9749 C 0 0 0 0 0 0 -2.9314 3.7239 0.9603 O 0 0 0 0 0 0 -1.5048 2.0560 0.3390 N 0 0 0 0 0 0 -0.2262 1.4554 0.3734 C 0 0 0 0 0 0 -0.1364 0.1684 0.5071 N 0 0 0 0 0 0 1.1492 -0.3669 0.5455 C 0 0 0 0 0 0 1.7162 -0.9246 -0.6180 C 0 0 0 0 0 0 3.0231 -1.4489 -0.5922 C 0 0 0 0 0 0 3.7797 -1.4313 0.6058 C 0 0 0 0 0 0 3.1970 -0.8923 1.7694 C 0 0 0 0 0 0 1.8900 -0.3708 1.7467 C 0 0 0 0 0 0 5.0650 -1.9126 0.7198 O 0 0 0 0 0 0 5.6592 -2.5133 -0.4215 C 0 0 0 0 0 0 1.1451 2.6427 0.1468 S 0 0 0 0 0 0 -2.5346 1.3915 -0.4126 C 0 0 0 0 0 0 -3.7447 0.9892 0.2009 C 0 0 0 0 0 0 -4.7375 0.3192 -0.5395 C 0 0 0 0 0 0 -4.5383 0.0305 -1.9116 C 0 0 0 0 0 0 -3.3306 0.4252 -2.5182 C 0 0 0 0 0 0 -2.3363 1.0965 -1.7821 C 0 0 0 0 0 0 -5.4532 -0.6201 -2.7099 O 0 0 0 0 0 0 -6.6883 -1.0115 -2.1288 C 0 0 0 0 0 0 9.9362 9.2172 5.9793 H 0 0 0 0 0 0 8.6817 9.4842 4.7704 H 0 0 0 0 0 0 8.2607 8.8114 6.3456 H 0 0 0 0 0 0 9.5918 6.7387 5.8143 H 0 0 0 0 0 0 10.0119 7.4098 4.2422 H 0 0 0 0 0 0 7.2873 3.3282 2.7763 H 0 0 0 0 0 0 5.0886 2.6530 1.9101 H 0 0 0 0 0 0 3.4714 6.5031 3.0718 H 0 0 0 0 0 0 5.6488 7.1580 3.9373 H 0 0 0 0 0 0 2.9325 3.2571 1.2843 H 0 0 0 0 0 0 -1.0234 4.6314 2.4542 H 0 0 0 0 0 0 1.1500 -0.9494 -1.5382 H 0 0 0 0 0 0 3.4213 -1.8608 -1.5065 H 0 0 0 0 0 0 3.7597 -0.8871 2.6915 H 0 0 0 0 0 0 1.4616 0.0272 2.6554 H 0 0 0 0 0 0 5.7585 -1.8004 -1.2411 H 0 0 0 0 0 0 6.6598 -2.8612 -0.1649 H 0 0 0 0 0 0 5.0869 -3.3779 -0.7607 H 0 0 0 0 0 0 -3.9214 1.1969 1.2465 H 0 0 0 0 0 0 -5.6448 0.0378 -0.0282 H 0 0 0 0 0 0 -3.1687 0.2086 -3.5639 H 0 0 0 0 0 0 -1.4236 1.3847 -2.2823 H 0 0 0 0 0 0 -6.5382 -1.7222 -1.3150 H 0 0 0 0 0 0 -7.2457 -0.1497 -1.7591 H 0 0 0 0 0 0 -7.3022 -1.5011 -2.8845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 30 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 30 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 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 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC02729964 > 36.0674 > 8.56095e-05 > 1 $$$$ ZINC02742091 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.9468 0.1175 3.2016 C 0 0 0 0 0 0 -1.6263 -0.1177 1.9777 O 0 0 0 0 0 0 -0.8730 -0.4148 0.8579 C 0 0 0 0 0 0 0.5436 -0.4622 0.8469 C 0 0 0 0 0 0 1.2388 -0.7723 -0.3379 C 0 0 0 0 0 0 0.5291 -1.0383 -1.5229 C 0 0 0 0 0 0 -0.8771 -0.9941 -1.5244 C 0 0 0 0 0 0 -1.5772 -0.6830 -0.3386 C 0 0 0 0 0 0 -2.9192 -0.6299 -0.3002 N 0 0 0 0 0 0 -3.8760 -0.9935 -1.3317 C 0 0 0 0 0 0 -5.2660 -0.5716 -0.9777 C 0 0 0 0 0 0 -6.1078 -1.2949 -0.2339 N 0 0 0 0 0 0 -7.2649 -0.5317 -0.1201 N 0 0 0 0 0 0 -7.0336 0.6028 -0.7919 C 0 0 0 0 0 0 -5.8063 0.6037 -1.3346 N 0 0 0 0 0 0 -5.2042 1.6246 -2.1031 C 0 0 0 0 0 0 -4.0815 2.3190 -1.6033 C 0 0 0 0 0 0 -3.4742 3.3280 -2.3755 C 0 0 0 0 0 0 -3.9877 3.6478 -3.6475 C 0 0 0 0 0 0 -5.1081 2.9567 -4.1489 C 0 0 0 0 0 0 -5.7149 1.9449 -3.3796 C 0 0 0 0 0 0 -8.1683 1.9444 -0.9508 S 0 0 0 0 0 0 -9.5532 1.2720 0.0336 C 0 0 0 0 0 0 -10.7690 2.1933 0.1440 C 0 0 0 0 0 0 -11.7840 1.7729 0.6935 O 0 0 0 0 0 0 -10.6361 3.4240 -0.3764 N 0 0 0 0 0 0 -11.5429 4.5135 -0.4496 C 0 0 0 0 0 0 -12.8487 4.5032 0.0972 C 0 0 0 0 0 0 -13.6754 5.6350 -0.0246 C 0 0 0 0 0 0 -13.2057 6.7811 -0.6899 C 0 0 0 0 0 0 -11.9079 6.7978 -1.2343 C 0 0 0 0 0 0 -11.0652 5.6639 -1.1182 C 0 0 0 0 0 0 -9.7813 5.6046 -1.6250 O 0 0 0 0 0 0 -9.2688 6.7459 -2.2960 C 0 0 0 0 0 0 -0.2910 0.9864 3.1328 H 0 0 0 0 0 0 -1.6774 0.3181 3.9853 H 0 0 0 0 0 0 -0.3653 -0.7527 3.5089 H 0 0 0 0 0 0 1.1218 -0.2643 1.7357 H 0 0 0 0 0 0 2.3188 -0.8068 -0.3364 H 0 0 0 0 0 0 1.0622 -1.2771 -2.4317 H 0 0 0 0 0 0 -1.4032 -1.2018 -2.4433 H 0 0 0 0 0 0 -3.3034 -0.5116 0.6307 H 0 0 0 0 0 0 -3.5960 -0.5488 -2.2868 H 0 0 0 0 0 0 -3.8648 -2.0759 -1.4666 H 0 0 0 0 0 0 -3.6786 2.0756 -0.6299 H 0 0 0 0 0 0 -2.6132 3.8550 -1.9903 H 0 0 0 0 0 0 -3.5215 4.4232 -4.2387 H 0 0 0 0 0 0 -5.5027 3.2024 -5.1243 H 0 0 0 0 0 0 -6.5745 1.4190 -3.7701 H 0 0 0 0 0 0 -9.8786 0.3279 -0.4048 H 0 0 0 0 0 0 -9.2028 1.0511 1.0424 H 0 0 0 0 0 0 -9.7379 3.6064 -0.8051 H 0 0 0 0 0 0 -13.2409 3.6420 0.6154 H 0 0 0 0 0 0 -14.6710 5.6201 0.3949 H 0 0 0 0 0 0 -13.8421 7.6494 -0.7823 H 0 0 0 0 0 0 -11.5829 7.6952 -1.7369 H 0 0 0 0 0 0 -9.8617 6.9891 -3.1788 H 0 0 0 0 0 0 -9.2292 7.6128 -1.6352 H 0 0 0 0 0 0 -8.2517 6.5395 -2.6294 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 1 0 0 0 10 43 1 0 0 0 10 44 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 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 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 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02742091 > 1.65058 > 7.0952e-05 > 1 $$$$ ZINC02742452 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.4619 0.4087 -11.6159 C 0 0 0 0 0 0 0.8800 0.7758 -10.2070 C 0 0 0 0 0 0 0.1851 1.7770 -9.4994 C 0 0 0 0 0 0 0.5778 2.1212 -8.1917 C 0 0 0 0 0 0 1.6674 1.4696 -7.5793 C 0 0 0 0 0 0 2.3644 0.4687 -8.2912 C 0 0 0 0 0 0 1.9722 0.1245 -9.5993 C 0 0 0 0 0 0 2.0102 1.8188 -6.3271 N 0 0 0 0 0 0 3.0956 1.2840 -5.5187 C 0 0 0 0 0 0 3.1077 1.8222 -4.1218 C 0 0 0 0 0 0 4.0810 2.6009 -3.6492 N 0 0 0 0 0 0 3.7228 2.8854 -2.3517 N 0 0 0 0 0 0 2.5594 2.2617 -2.1538 C 0 0 0 0 0 0 2.1224 1.5785 -3.2310 N 0 0 0 0 0 0 0.9064 0.7919 -3.3841 C 0 0 0 0 0 0 -0.3079 1.6567 -3.6622 C 0 0 0 0 0 0 -1.0401 1.5968 -4.7848 C 0 0 0 0 0 0 1.6509 2.3030 -0.6409 S 0 0 0 0 0 0 2.6192 3.5783 0.2422 C 0 0 0 0 0 0 2.0816 3.9517 1.6242 C 0 0 0 0 0 0 2.6424 4.8397 2.2603 O 0 0 0 0 0 0 1.0196 3.2545 2.0652 N 0 0 0 0 0 0 0.3008 3.3649 3.2872 C 0 0 0 0 0 0 0.3243 4.5187 4.1052 C 0 0 0 0 0 0 -0.4301 4.5593 5.2921 C 0 0 0 0 0 0 -1.2209 3.4589 5.6707 C 0 0 0 0 0 0 -1.2720 2.3051 4.8539 C 0 0 0 0 0 0 -0.5031 2.2687 3.6697 C 0 0 0 0 0 0 -2.0301 1.1463 5.1819 N 0 0 0 0 0 0 -3.0986 1.0360 5.9899 C 0 0 0 0 0 0 -3.6343 1.9711 6.5777 O 0 0 0 0 0 0 -3.6737 -0.3655 6.1418 C 0 0 0 0 0 0 0.9963 1.0252 -12.3391 H 0 0 0 0 0 0 0.6818 -0.6381 -11.8276 H 0 0 0 0 0 0 -0.6083 0.5620 -11.7578 H 0 0 0 0 0 0 -0.6504 2.2874 -9.9559 H 0 0 0 0 0 0 0.0321 2.8911 -7.6663 H 0 0 0 0 0 0 3.2060 -0.0447 -7.8519 H 0 0 0 0 0 0 2.5166 -0.6404 -10.1336 H 0 0 0 0 0 0 1.5036 2.5806 -5.8970 H 0 0 0 0 0 0 4.0476 1.5261 -5.9940 H 0 0 0 0 0 0 3.0300 0.1965 -5.4741 H 0 0 0 0 0 0 1.0429 0.0640 -4.1843 H 0 0 0 0 0 0 0.7384 0.2186 -2.4719 H 0 0 0 0 0 0 -0.5843 2.3604 -2.8890 H 0 0 0 0 0 0 -1.8985 2.2376 -4.9257 H 0 0 0 0 0 0 -0.7936 0.9080 -5.5813 H 0 0 0 0 0 0 3.6474 3.2339 0.3593 H 0 0 0 0 0 0 2.6544 4.4846 -0.3636 H 0 0 0 0 0 0 0.7282 2.5243 1.4319 H 0 0 0 0 0 0 0.9091 5.3875 3.8412 H 0 0 0 0 0 0 -0.4020 5.4404 5.9164 H 0 0 0 0 0 0 -1.7763 3.5208 6.5952 H 0 0 0 0 0 0 -0.5304 1.3885 3.0448 H 0 0 0 0 0 0 -1.7565 0.2982 4.7139 H 0 0 0 0 0 0 -2.9187 -1.0515 6.5255 H 0 0 0 0 0 0 -4.5101 -0.3570 6.8416 H 0 0 0 0 0 0 -4.0375 -0.7367 5.1839 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 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 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 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 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 19 20 1 0 0 0 19 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 50 1 0 0 0 23 28 2 0 0 0 23 24 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 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02742452 > -14.1226 > 9.58885e-05 > 1 $$$$ ZINC02744680 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 6.2932 10.7052 0.2663 C 0 0 0 0 0 0 5.6365 9.4920 0.5975 O 0 0 0 0 0 0 4.5219 9.1218 -0.1278 C 0 0 0 0 0 0 3.9969 9.8890 -1.1960 C 0 0 0 0 0 0 2.8577 9.4527 -1.8933 C 0 0 0 0 0 0 2.2304 8.2476 -1.5330 C 0 0 0 0 0 0 2.7297 7.4607 -0.4722 C 0 0 0 0 0 0 3.8857 7.9090 0.2308 C 0 0 0 0 0 0 4.4211 7.1932 1.2678 O 0 0 0 0 0 0 1.9996 6.2098 -0.1703 C 0 0 0 0 0 0 2.3353 5.4071 0.7757 N 0 0 0 0 0 0 1.5861 4.2929 0.9481 N 0 0 0 0 0 0 1.8255 3.3611 1.8831 C 0 0 0 0 0 0 2.7568 3.4366 2.6818 O 0 0 0 0 0 0 0.8714 2.1693 1.9394 C 0 0 0 0 0 0 -0.0492 1.8657 0.3910 S 0 0 0 0 0 0 -0.8798 0.3812 0.8577 C 0 0 0 0 0 0 -1.0421 -0.0240 2.1191 N 0 0 0 0 0 0 -1.7321 -1.2119 2.0411 N 0 0 0 0 0 0 -1.9360 -1.4175 0.7398 C 0 0 0 0 0 0 -1.4207 -0.4531 -0.0527 N 0 0 0 0 0 0 -1.4348 -0.3379 -1.5043 C 0 0 0 0 0 0 -0.1276 -0.7845 -2.1299 C 0 0 0 0 0 0 -0.0062 -1.8185 -2.9760 C 0 0 0 0 0 0 -2.6522 -2.6177 0.2034 C 0 0 0 0 0 0 -1.7920 -3.4933 -0.5785 N 0 0 0 0 0 0 -2.1434 -4.5960 -1.2623 C 0 0 0 0 0 0 -3.4812 -5.0479 -1.3111 C 0 0 0 0 0 0 -3.8126 -6.2047 -2.0433 C 0 0 0 0 0 0 -2.8116 -6.9170 -2.7309 C 0 0 0 0 0 0 -1.4772 -6.4707 -2.6841 C 0 0 0 0 0 0 -1.1451 -5.3143 -1.9518 C 0 0 0 0 0 0 5.6323 11.5637 0.3917 H 0 0 0 0 0 0 7.1440 10.8449 0.9331 H 0 0 0 0 0 0 6.6754 10.6859 -0.7551 H 0 0 0 0 0 0 4.4522 10.8186 -1.5001 H 0 0 0 0 0 0 2.4649 10.0454 -2.7069 H 0 0 0 0 0 0 1.3556 7.9328 -2.0836 H 0 0 0 0 0 0 3.9292 6.3986 1.4458 H 0 0 0 0 0 0 1.1350 5.9741 -0.7930 H 0 0 0 0 0 0 0.8119 4.1523 0.3145 H 0 0 0 0 0 0 0.1681 2.3347 2.7561 H 0 0 0 0 0 0 1.4489 1.2789 2.1913 H 0 0 0 0 0 0 -2.2645 -0.9195 -1.9070 H 0 0 0 0 0 0 -1.6266 0.7008 -1.7751 H 0 0 0 0 0 0 0.7523 -0.2152 -1.8626 H 0 0 0 0 0 0 0.9536 -2.0880 -3.3928 H 0 0 0 0 0 0 -0.8622 -2.4127 -3.2651 H 0 0 0 0 0 0 -3.0667 -3.1797 1.0418 H 0 0 0 0 0 0 -3.4947 -2.2812 -0.4015 H 0 0 0 0 0 0 -0.8096 -3.2572 -0.5401 H 0 0 0 0 0 0 -4.2669 -4.5220 -0.7904 H 0 0 0 0 0 0 -4.8368 -6.5465 -2.0752 H 0 0 0 0 0 0 -3.0665 -7.8053 -3.2912 H 0 0 0 0 0 0 -0.7065 -7.0162 -3.2087 H 0 0 0 0 0 0 -0.1160 -4.9869 -1.9266 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 10 1 0 0 0 8 9 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 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 20 25 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 46 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 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 > ZINC02744680 > 7.13536 > 0.000125951 > 1 $$$$ ZINC02746281 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 6.0399 13.8398 4.2317 C 0 0 0 0 0 0 4.6634 13.1652 4.2066 C 0 0 0 0 0 0 3.7185 13.7929 3.1719 C 0 0 0 0 0 0 2.3396 13.1169 3.1497 C 0 0 0 0 0 0 1.4539 13.7369 2.1811 N 0 0 0 0 0 0 0.6861 14.8911 2.3746 C 0 0 0 0 0 0 0.5903 15.7333 3.5015 C 0 0 0 0 0 0 -0.2682 16.8474 3.4810 C 0 0 0 0 0 0 -1.0334 17.1236 2.3331 C 0 0 0 0 0 0 -0.9420 16.2841 1.2062 C 0 0 0 0 0 0 -0.0858 15.1584 1.2035 C 0 0 0 0 0 0 0.2227 14.1173 0.2632 C 0 0 0 0 0 0 1.1849 13.2799 0.8907 C 0 0 0 0 0 0 1.7185 12.1678 0.3007 N 0 0 0 0 0 0 1.1773 11.9760 -0.9038 C 0 0 0 0 0 0 0.2525 12.7103 -1.5474 N 0 0 0 0 0 0 -0.2227 13.8265 -0.9679 N 0 0 0 0 0 0 1.5441 10.4149 -1.6586 S 0 0 0 0 0 0 -0.0836 9.5996 -1.4987 C 0 0 1 0 0 0 -0.7850 10.1575 -2.1204 H 0 0 0 0 0 0 -0.0302 8.1483 -2.0255 C 0 0 0 0 0 0 0.1779 8.0510 -3.5453 C 0 0 0 0 0 0 -0.5945 9.6653 -0.0472 C 0 0 0 0 0 0 -0.3220 8.7624 0.7411 O 0 0 0 0 0 0 -1.3629 10.7246 0.2632 N 0 0 0 0 0 0 -1.5940 11.3080 1.5375 C 0 0 0 0 0 0 -2.5163 12.3727 1.6020 C 0 0 0 0 0 0 -2.6867 13.1006 2.7947 C 0 0 0 0 0 0 -1.9235 12.7860 3.9371 C 0 0 0 0 0 0 -1.0309 11.6916 3.8898 C 0 0 0 0 0 0 -0.8635 10.9613 2.6991 C 0 0 0 0 0 0 -2.1091 13.5764 5.1005 N 0 0 0 0 0 0 -1.2013 13.8809 6.0428 C 0 0 0 0 0 0 -0.0305 13.5067 6.0321 O 0 0 0 0 0 0 -1.6868 14.7803 7.1704 C 0 0 0 0 0 0 6.5360 13.7618 3.2637 H 0 0 0 0 0 0 5.9575 14.8979 4.4822 H 0 0 0 0 0 0 6.6880 13.3732 4.9741 H 0 0 0 0 0 0 4.2133 13.2275 5.1985 H 0 0 0 0 0 0 4.7872 12.1027 3.9917 H 0 0 0 0 0 0 4.1664 13.7258 2.1793 H 0 0 0 0 0 0 3.5986 14.8557 3.3862 H 0 0 0 0 0 0 1.8677 13.1675 4.1313 H 0 0 0 0 0 0 2.4361 12.0572 2.9094 H 0 0 0 0 0 0 1.1689 15.5181 4.3889 H 0 0 0 0 0 0 -0.3369 17.4895 4.3471 H 0 0 0 0 0 0 -1.6905 17.9812 2.3153 H 0 0 0 0 0 0 -1.5329 16.4982 0.3275 H 0 0 0 0 0 0 0.7655 7.6040 -1.5140 H 0 0 0 0 0 0 -0.9563 7.6320 -1.7670 H 0 0 0 0 0 0 -0.6161 8.5635 -4.0889 H 0 0 0 0 0 0 1.1289 8.4905 -3.8476 H 0 0 0 0 0 0 0.1823 7.0097 -3.8684 H 0 0 0 0 0 0 -1.6394 11.2970 -0.5216 H 0 0 0 0 0 0 -3.0767 12.6650 0.7259 H 0 0 0 0 0 0 -3.3795 13.9289 2.8091 H 0 0 0 0 0 0 -0.4476 11.4108 4.7546 H 0 0 0 0 0 0 -0.1336 10.1656 2.6936 H 0 0 0 0 0 0 -3.0007 14.0368 5.1832 H 0 0 0 0 0 0 -0.8986 14.9176 7.9114 H 0 0 0 0 0 0 -1.9639 15.7609 6.7837 H 0 0 0 0 0 0 -2.5488 14.3391 7.6707 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 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 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 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 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 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC02746281 > 19_S_18_23_21_20 > -5.18621 > 6.29248e-05 > 1 > 19_S_18_23_21_20 $$$$ ZINC02746282 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.5261 5.5984 1.9709 C 0 0 0 0 0 0 -3.6971 4.1593 1.4707 C 0 0 0 0 0 0 -3.0397 3.1308 2.4024 C 0 0 0 0 0 0 -3.2097 1.6880 1.9030 C 0 0 0 0 0 0 -2.5887 0.7346 2.8040 N 0 0 0 0 0 0 -3.1412 0.2105 3.9781 C 0 0 0 0 0 0 -4.3924 0.4625 4.5787 C 0 0 0 0 0 0 -4.7538 -0.2044 5.7633 C 0 0 0 0 0 0 -3.8648 -1.1217 6.3521 C 0 0 0 0 0 0 -2.6109 -1.3684 5.7619 C 0 0 0 0 0 0 -2.2248 -0.7117 4.5708 C 0 0 0 0 0 0 -1.0673 -0.7466 3.7204 C 0 0 0 0 0 0 -1.3347 0.1452 2.6468 C 0 0 0 0 0 0 -0.4788 0.3525 1.6029 N 0 0 0 0 0 0 0.6011 -0.4203 1.7294 C 0 0 0 0 0 0 0.9257 -1.2770 2.7140 N 0 0 0 0 0 0 0.0845 -1.4345 3.7518 N 0 0 0 0 0 0 1.6143 -0.5254 0.2794 S 0 0 0 0 0 0 1.2250 -2.2295 -0.2576 C 0 0 2 0 0 0 1.6922 -2.9005 0.4643 H 0 0 0 0 0 0 1.8335 -2.5246 -1.6464 C 0 0 0 0 0 0 3.3697 -2.5763 -1.6491 C 0 0 0 0 0 0 -0.2916 -2.5048 -0.2294 C 0 0 0 0 0 0 -0.9850 -2.2217 -1.2042 O 0 0 0 0 0 0 -0.7637 -3.0790 0.8916 N 0 0 0 0 0 0 -2.0945 -3.1445 1.3828 C 0 0 0 0 0 0 -2.3032 -3.8870 2.5625 C 0 0 0 0 0 0 -3.5654 -3.9107 3.1835 C 0 0 0 0 0 0 -4.6447 -3.1779 2.6371 C 0 0 0 0 0 0 -4.4428 -2.4570 1.4418 C 0 0 0 0 0 0 -3.1802 -2.4335 0.8199 C 0 0 0 0 0 0 -5.9443 -3.1348 3.2118 N 0 0 0 0 0 0 -6.3384 -3.4504 4.4579 C 0 0 0 0 0 0 -5.6044 -3.8688 5.3489 O 0 0 0 0 0 0 -7.8185 -3.2500 4.7515 C 0 0 0 0 0 0 -2.4720 5.8680 2.0460 H 0 0 0 0 0 0 -4.0001 6.3062 1.2903 H 0 0 0 0 0 0 -3.9768 5.7326 2.9548 H 0 0 0 0 0 0 -3.2682 4.0738 0.4710 H 0 0 0 0 0 0 -4.7604 3.9380 1.3697 H 0 0 0 0 0 0 -3.4624 3.2226 3.4038 H 0 0 0 0 0 0 -1.9754 3.3530 2.4965 H 0 0 0 0 0 0 -2.7693 1.5736 0.9113 H 0 0 0 0 0 0 -4.2650 1.4336 1.8042 H 0 0 0 0 0 0 -5.0813 1.1626 4.1300 H 0 0 0 0 0 0 -5.7158 -0.0206 6.2191 H 0 0 0 0 0 0 -4.1490 -1.6491 7.2516 H 0 0 0 0 0 0 -1.9381 -2.0818 6.2147 H 0 0 0 0 0 0 1.4525 -3.4779 -2.0167 H 0 0 0 0 0 0 1.4938 -1.7721 -2.3599 H 0 0 0 0 0 0 3.7430 -3.3379 -0.9642 H 0 0 0 0 0 0 3.7463 -2.8125 -2.6446 H 0 0 0 0 0 0 3.8027 -1.6198 -1.3548 H 0 0 0 0 0 0 -0.0564 -3.3493 1.5603 H 0 0 0 0 0 0 -1.4895 -4.4295 3.0215 H 0 0 0 0 0 0 -3.6755 -4.4905 4.0872 H 0 0 0 0 0 0 -5.2492 -1.8929 0.9975 H 0 0 0 0 0 0 -3.0630 -1.8361 -0.0716 H 0 0 0 0 0 0 -6.6660 -2.7623 2.6174 H 0 0 0 0 0 0 -8.4295 -3.8400 4.0686 H 0 0 0 0 0 0 -8.0484 -3.5651 5.7700 H 0 0 0 0 0 0 -8.0888 -2.1988 4.6529 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 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 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 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 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 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC02746282 > 19_R_18_23_21_20 > -3.34215 > 5.59788e-05 > 1 > 19_R_18_23_21_20 $$$$ ZINC02752928 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.0326 6.5086 4.8590 C 0 0 0 0 0 0 0.4735 5.2491 4.2118 C 0 0 0 0 0 0 0.2267 5.2527 3.0089 O 0 0 0 0 0 0 0.2764 4.2061 5.0369 N 0 0 0 0 0 0 -0.2251 2.9060 4.7467 C 0 0 0 0 0 0 -0.6578 2.1242 5.8380 C 0 0 0 0 0 0 -1.1565 0.8250 5.6303 C 0 0 0 0 0 0 -1.2192 0.2881 4.3313 C 0 0 0 0 0 0 -0.7703 1.0485 3.2260 C 0 0 0 0 0 0 -0.2794 2.3539 3.4431 C 0 0 0 0 0 0 -0.8075 0.5889 1.8813 N 0 0 0 0 0 0 -0.9552 -0.6548 1.3921 C 0 0 0 0 0 0 -1.0869 -1.6632 2.0811 O 0 0 0 0 0 0 -0.9451 -0.7951 -0.1307 C 0 0 0 0 0 0 -0.5402 0.7386 -1.0389 S 0 0 0 0 0 0 -0.6071 0.1179 -2.6893 C 0 0 0 0 0 0 -0.9737 -1.1243 -3.0143 N 0 0 0 0 0 0 -0.8864 -1.1909 -4.3854 N 0 0 0 0 0 0 -0.4739 0.0181 -4.7737 C 0 0 0 0 0 0 -0.2916 0.8842 -3.7528 N 0 0 0 0 0 0 0.1337 2.2771 -3.7812 C 0 0 0 0 0 0 1.6091 2.4390 -3.4734 C 0 0 0 0 0 0 2.5037 2.9830 -4.3119 C 0 0 0 0 0 0 -0.2504 0.3853 -6.2083 C 0 0 0 0 0 0 1.1191 0.7411 -6.3463 O 0 0 0 0 0 0 1.5630 1.1623 -7.5795 C 0 0 0 0 0 0 0.7471 1.2534 -8.7350 C 0 0 0 0 0 0 1.2875 1.7037 -9.9554 C 0 0 0 0 0 0 2.6458 2.0675 -10.0396 C 0 0 0 0 0 0 3.1902 2.5199 -11.2593 C 0 0 0 0 0 0 4.5499 2.8805 -11.3346 C 0 0 0 0 0 0 5.3685 2.7895 -10.1920 C 0 0 0 0 0 0 4.8292 2.3379 -8.9715 C 0 0 0 0 0 0 3.4684 1.9763 -8.8910 C 0 0 0 0 0 0 2.9217 1.5239 -7.6733 C 0 0 0 0 0 0 1.9941 6.3045 5.3299 H 0 0 0 0 0 0 1.1813 7.2860 4.1088 H 0 0 0 0 0 0 0.3431 6.8916 5.6112 H 0 0 0 0 0 0 0.4733 4.3858 6.0079 H 0 0 0 0 0 0 -0.6213 2.5145 6.8447 H 0 0 0 0 0 0 -1.4963 0.2352 6.4690 H 0 0 0 0 0 0 -1.6193 -0.7072 4.2087 H 0 0 0 0 0 0 0.0664 2.9198 2.5919 H 0 0 0 0 0 0 -0.6558 1.2878 1.1674 H 0 0 0 0 0 0 -1.9264 -1.1521 -0.4448 H 0 0 0 0 0 0 -0.2239 -1.5690 -0.3964 H 0 0 0 0 0 0 -0.0985 2.7093 -4.7545 H 0 0 0 0 0 0 -0.4472 2.8388 -3.0488 H 0 0 0 0 0 0 1.9396 2.0873 -2.5056 H 0 0 0 0 0 0 2.2139 3.3445 -5.2883 H 0 0 0 0 0 0 3.5437 3.0726 -4.0336 H 0 0 0 0 0 0 -0.4934 -0.4683 -6.8432 H 0 0 0 0 0 0 -0.9090 1.2143 -6.4703 H 0 0 0 0 0 0 -0.2973 0.9829 -8.7174 H 0 0 0 0 0 0 0.6534 1.7673 -10.8275 H 0 0 0 0 0 0 2.5701 2.5919 -12.1409 H 0 0 0 0 0 0 4.9652 3.2264 -12.2701 H 0 0 0 0 0 0 6.4114 3.0654 -10.2515 H 0 0 0 0 0 0 5.4644 2.2699 -8.1003 H 0 0 0 0 0 0 3.5463 1.4508 -6.7951 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 3 2 0 0 0 2 4 1 0 0 0 4 5 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 42 1 0 0 0 9 10 1 0 0 0 9 11 1 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 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 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 24 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 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 35 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 M END > ZINC02752928 > 0.799373 > 0.000106944 > 1 $$$$ ZINC02779535 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 0.7542 5.5868 1.6678 C 0 0 0 0 0 0 -0.3352 4.8155 1.1817 O 0 0 0 0 0 0 -0.0764 3.5434 0.7080 C 0 0 0 0 0 0 1.2173 2.9676 0.6539 C 0 0 0 0 0 0 1.4208 1.6623 0.1551 C 0 0 0 0 0 0 0.3014 0.9334 -0.2976 C 0 0 0 0 0 0 -0.9897 1.4886 -0.2516 C 0 0 0 0 0 0 -1.1840 2.7937 0.2564 C 0 0 0 0 0 0 -2.4440 3.4411 0.3417 N 0 0 0 0 0 0 -3.6787 2.9925 0.0693 C 0 0 0 0 0 0 -3.9604 1.8352 -0.2351 O 0 0 0 0 0 0 -4.7647 4.0113 0.2625 C 0 0 0 0 0 0 -4.5501 5.3821 -0.0608 C 0 0 0 0 0 0 -5.5786 6.3377 0.1092 C 0 0 0 0 0 0 -6.8155 5.8888 0.5963 C 0 0 0 0 0 0 -7.0355 4.5613 0.8974 C 0 0 0 0 0 0 -6.0327 3.5927 0.7371 C 0 0 0 0 0 0 -8.3086 4.4004 1.3383 O 0 0 0 0 0 0 -8.8919 5.6775 1.3017 C 0 0 0 0 0 0 -7.9429 6.6038 0.8382 O 0 0 0 0 0 0 2.7728 1.0749 0.1081 C 0 0 0 0 0 0 3.8741 1.8343 -0.3390 C 0 0 0 0 0 0 5.1653 1.2789 -0.3825 C 0 0 0 0 0 0 5.3780 -0.0573 0.0280 C 0 0 0 0 0 0 4.2885 -0.8372 0.4720 C 0 0 0 0 0 0 2.9944 -0.2608 0.5090 C 0 0 0 0 0 0 4.5644 -2.1380 0.8479 O 0 0 0 0 0 0 3.4943 -2.9419 1.3242 C 0 0 0 0 0 0 6.6395 -0.7072 0.0186 N 0 0 0 0 0 0 7.8629 -0.2396 -0.2722 C 0 0 0 0 0 0 8.1338 0.9360 -0.5088 O 0 0 0 0 0 0 8.9544 -1.2676 -0.1921 C 0 0 0 0 0 0 8.7252 -2.6137 -0.5984 C 0 0 0 0 0 0 9.7584 -3.5773 -0.5348 C 0 0 0 0 0 0 11.0144 -3.1606 -0.0686 C 0 0 0 0 0 0 11.2482 -1.8562 0.3124 C 0 0 0 0 0 0 10.2411 -0.8804 0.2584 C 0 0 0 0 0 0 12.5381 -1.7238 0.7117 O 0 0 0 0 0 0 13.1177 -2.9947 0.5655 C 0 0 0 0 0 0 12.1496 -3.8889 0.0789 O 0 0 0 0 0 0 1.2412 5.1007 2.5143 H 0 0 0 0 0 0 1.4906 5.7751 0.8853 H 0 0 0 0 0 0 0.3860 6.5533 2.0116 H 0 0 0 0 0 0 2.0802 3.5128 1.0027 H 0 0 0 0 0 0 0.4284 -0.0623 -0.6970 H 0 0 0 0 0 0 -1.8110 0.8916 -0.6170 H 0 0 0 0 0 0 -2.3917 4.3907 0.6767 H 0 0 0 0 0 0 -3.5993 5.7109 -0.4550 H 0 0 0 0 0 0 -5.4259 7.3790 -0.1334 H 0 0 0 0 0 0 -6.2263 2.5555 0.9714 H 0 0 0 0 0 0 -9.2198 5.9586 2.3032 H 0 0 0 0 0 0 -9.7512 5.6671 0.6302 H 0 0 0 0 0 0 3.7325 2.8545 -0.6648 H 0 0 0 0 0 0 5.9721 1.9003 -0.7395 H 0 0 0 0 0 0 2.1455 -0.8295 0.8546 H 0 0 0 0 0 0 3.0423 -2.5147 2.2205 H 0 0 0 0 0 0 2.7268 -3.0779 0.5610 H 0 0 0 0 0 0 3.8747 -3.9289 1.5869 H 0 0 0 0 0 0 6.5994 -1.6773 0.2905 H 0 0 0 0 0 0 7.7588 -2.9164 -0.9753 H 0 0 0 0 0 0 9.5945 -4.5999 -0.8409 H 0 0 0 0 0 0 10.4453 0.1389 0.5542 H 0 0 0 0 0 0 13.4853 -3.3424 1.5317 H 0 0 0 0 0 0 13.9494 -2.9377 -0.1377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 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 48 1 0 0 0 14 15 1 0 0 0 14 49 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 17 50 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 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 55 1 0 0 0 27 28 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 40 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC02779535 > 22.3531 > 9.09653e-05 > 1 $$$$ ZINC02799374 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.8999 4.3146 -2.6196 C 0 0 0 0 0 0 -0.9052 3.2621 -3.1120 C 0 0 0 0 0 0 -0.5506 3.5771 -4.4506 O 0 0 0 0 0 0 0.4429 2.8385 -5.0581 C 0 0 0 0 0 0 0.9745 1.6395 -4.5205 C 0 0 0 0 0 0 1.9646 0.9129 -5.2127 C 0 0 0 0 0 0 2.4439 1.3976 -6.4468 C 0 0 0 0 0 0 1.9235 2.5855 -6.9905 C 0 0 0 0 0 0 0.9357 3.3093 -6.2976 C 0 0 0 0 0 0 0.4497 4.4609 -6.8612 O 0 0 0 0 0 0 0.8334 5.6648 -6.1934 C 0 0 0 0 0 0 -0.3924 6.5609 -6.0003 C 0 0 0 0 0 0 -0.2552 7.7828 -5.9922 O 0 0 0 0 0 0 -1.5575 5.9125 -5.8411 N 0 0 0 0 0 0 -2.8754 6.4042 -5.6433 C 0 0 0 0 0 0 -3.9225 5.4587 -5.6885 C 0 0 0 0 0 0 -5.2582 5.8574 -5.4884 C 0 0 0 0 0 0 -5.5596 7.2089 -5.2380 C 0 0 0 0 0 0 -4.5227 8.1591 -5.1866 C 0 0 0 0 0 0 -3.1861 7.7618 -5.3860 C 0 0 0 0 0 0 2.5041 -0.3175 -4.6198 C 0 0 0 0 0 0 2.6585 -1.5323 -5.1937 C 0 0 0 0 0 0 2.2413 -2.0503 -6.4787 C 0 0 0 0 0 0 1.3780 -1.5146 -7.3586 C 0 0 0 0 0 0 2.8038 -3.2895 -6.5989 N 0 0 0 0 0 0 2.2897 -4.0192 -7.0714 H 0 0 0 0 0 0 3.4447 -3.6259 -5.4117 N 0 0 0 0 0 0 3.3747 -2.6071 -4.5203 C 0 0 0 0 0 0 3.8439 -2.5969 -3.3817 O 0 0 0 0 0 0 4.0681 -4.8995 -5.2614 C 0 0 0 0 0 0 4.1287 -5.5521 -4.0065 C 0 0 0 0 0 0 4.7311 -6.8202 -3.8887 C 0 0 0 0 0 0 5.2748 -7.4513 -5.0218 C 0 0 0 0 0 0 5.2156 -6.8149 -6.2746 C 0 0 0 0 0 0 4.6132 -5.5471 -6.3955 C 0 0 0 0 0 0 5.8516 -8.6698 -4.9081 F 0 0 0 0 0 0 -2.1837 4.1304 -1.5835 H 0 0 0 0 0 0 -1.4716 5.3159 -2.6768 H 0 0 0 0 0 0 -2.8092 4.3070 -3.2203 H 0 0 0 0 0 0 -1.3622 2.2728 -3.0610 H 0 0 0 0 0 0 -0.0217 3.2659 -2.4714 H 0 0 0 0 0 0 0.6243 1.2464 -3.5786 H 0 0 0 0 0 0 3.2112 0.8556 -6.9812 H 0 0 0 0 0 0 2.2886 2.9494 -7.9396 H 0 0 0 0 0 0 1.2944 5.4877 -5.2198 H 0 0 0 0 0 0 1.5699 6.1863 -6.8054 H 0 0 0 0 0 0 -1.4495 4.9071 -5.8767 H 0 0 0 0 0 0 -3.7084 4.4169 -5.8787 H 0 0 0 0 0 0 -6.0518 5.1257 -5.5280 H 0 0 0 0 0 0 -6.5840 7.5172 -5.0852 H 0 0 0 0 0 0 -4.7494 9.1974 -4.9928 H 0 0 0 0 0 0 -2.4190 8.5189 -5.3316 H 0 0 0 0 0 0 2.9219 -0.1830 -3.6308 H 0 0 0 0 0 0 0.8962 -0.5643 -7.1876 H 0 0 0 0 0 0 1.1172 -2.0301 -8.2713 H 0 0 0 0 0 0 3.7127 -5.0913 -3.1221 H 0 0 0 0 0 0 4.7774 -7.3118 -2.9283 H 0 0 0 0 0 0 5.6379 -7.3024 -7.1408 H 0 0 0 0 0 0 4.5905 -5.0700 -7.3643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 53 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 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC02799374 > 49.1962 > 8.18596e-05 > 1 $$$$ ZINC02805973 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.5695 3.5832 2.0767 C 0 0 0 0 0 0 1.0781 3.2900 2.1598 C 0 0 0 0 0 0 0.5712 3.0320 3.2518 O 0 0 0 0 0 0 0.3928 3.3634 1.0071 N 0 0 0 0 0 0 -1.0008 3.1756 0.8310 C 0 0 0 0 0 0 -1.6737 4.0119 -0.0858 C 0 0 0 0 0 0 -3.0707 3.9138 -0.2392 C 0 0 0 0 0 0 -3.7916 2.9661 0.5155 C 0 0 0 0 0 0 -3.1181 2.0688 1.3679 C 0 0 0 0 0 0 -1.7221 2.1761 1.5280 C 0 0 0 0 0 0 -5.5909 3.0079 0.5140 S 0 0 0 0 0 0 -6.0472 3.8038 -0.6362 O 0 0 0 0 0 0 -6.0894 1.6428 0.7425 O 0 0 0 0 0 0 -5.8753 3.8910 1.9382 O 0 0 0 0 0 0 -5.0687 4.9727 2.1801 C 0 0 0 0 0 0 -3.9353 4.8168 3.0050 C 0 0 0 0 0 0 -2.9875 5.8504 3.1257 C 0 0 0 0 0 0 -3.2426 7.0889 2.4970 C 0 0 0 0 0 0 -4.4175 7.2770 1.7416 C 0 0 0 0 0 0 -5.3366 6.2132 1.5646 C 0 0 0 0 0 0 -6.4867 6.3044 0.8146 O 0 0 0 0 0 0 -6.6955 7.4751 0.0399 C 0 0 0 0 0 0 -1.7371 5.5811 3.8491 C 0 0 0 0 0 0 -0.7295 6.3757 3.7921 N 0 0 0 0 0 0 0.3879 5.9867 4.4523 N 0 0 0 0 0 0 1.5639 6.6286 4.3939 C 0 0 0 0 0 0 1.7423 7.6630 3.7500 O 0 0 0 0 0 0 2.6721 6.0390 5.2231 C 0 0 0 0 0 0 2.7135 4.6577 5.5328 C 0 0 0 0 0 0 3.7729 4.1258 6.2937 C 0 0 0 0 0 0 4.8082 4.9652 6.7499 C 0 0 0 0 0 0 5.8712 4.4380 7.5121 C 0 0 0 0 0 0 6.9047 5.2832 7.9615 C 0 0 0 0 0 0 6.8789 6.6565 7.6497 C 0 0 0 0 0 0 5.8193 7.1876 6.8884 C 0 0 0 0 0 0 4.7817 6.3461 6.4372 C 0 0 0 0 0 0 3.7193 6.8727 5.6750 C 0 0 0 0 0 0 3.0879 3.1648 2.9398 H 0 0 0 0 0 0 3.0080 3.1490 1.1783 H 0 0 0 0 0 0 2.7417 4.6598 2.0672 H 0 0 0 0 0 0 0.9041 3.7069 0.2091 H 0 0 0 0 0 0 -1.1353 4.7702 -0.6365 H 0 0 0 0 0 0 -3.6017 4.5973 -0.8873 H 0 0 0 0 0 0 -3.6837 1.3425 1.9346 H 0 0 0 0 0 0 -1.2171 1.5077 2.2116 H 0 0 0 0 0 0 -3.7506 3.8609 3.4735 H 0 0 0 0 0 0 -2.5329 7.9003 2.5849 H 0 0 0 0 0 0 -4.5782 8.2428 1.2877 H 0 0 0 0 0 0 -6.8250 8.3538 0.6728 H 0 0 0 0 0 0 -5.8724 7.6460 -0.6553 H 0 0 0 0 0 0 -7.6045 7.3565 -0.5497 H 0 0 0 0 0 0 -1.6717 4.6536 4.4217 H 0 0 0 0 0 0 0.3271 5.1189 4.9631 H 0 0 0 0 0 0 1.9435 3.9848 5.1867 H 0 0 0 0 0 0 3.7882 3.0698 6.5214 H 0 0 0 0 0 0 5.8992 3.3858 7.7549 H 0 0 0 0 0 0 7.7180 4.8775 8.5454 H 0 0 0 0 0 0 7.6721 7.3040 7.9943 H 0 0 0 0 0 0 5.8064 8.2419 6.6529 H 0 0 0 0 0 0 3.7021 7.9261 5.4312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 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 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 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 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 23 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 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 37 2 0 0 0 28 29 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 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 M END > ZINC02805973 > 18.3501 > 7.7662e-05 > 1 $$$$ ZINC02814389 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 10.9324 2.5293 -1.7367 C 0 0 0 0 0 0 9.8295 1.5168 -1.4059 C 0 0 0 0 0 0 8.4878 2.1907 -1.0860 C 0 0 0 0 0 0 7.3852 1.1749 -0.7552 C 0 0 0 0 0 0 6.1371 1.8587 -0.4552 N 0 0 0 0 0 0 4.9900 1.2536 -0.1380 C 0 0 0 0 0 0 4.9322 0.0262 -0.0773 O 0 0 0 0 0 0 3.8401 2.1482 0.0916 C 0 0 0 0 0 0 2.7396 1.5957 0.6579 C 0 0 0 0 0 0 1.4678 2.2582 1.0037 C 0 0 0 0 0 0 1.4149 3.5525 1.5699 C 0 0 0 0 0 0 0.1776 4.1557 1.8634 C 0 0 0 0 0 0 -1.0251 3.4668 1.6093 C 0 0 0 0 0 0 -0.9798 2.1813 1.0334 C 0 0 0 0 0 0 0.2594 1.5806 0.7396 C 0 0 0 0 0 0 -2.2233 4.0603 1.9019 O 0 0 0 0 0 0 -3.0384 3.5441 3.2931 S 0 0 0 0 0 0 -4.1653 4.4669 3.5006 O 0 0 0 0 0 0 -3.2539 2.0923 3.1799 O 0 0 0 0 0 0 -1.7822 3.8727 4.5323 C 0 0 0 0 0 0 -0.9332 2.8342 4.9652 C 0 0 0 0 0 0 0.0724 3.1056 5.9141 C 0 0 0 0 0 0 0.2253 4.4109 6.4286 C 0 0 0 0 0 0 -0.6332 5.4448 5.9968 C 0 0 0 0 0 0 -1.6384 5.1766 5.0462 C 0 0 0 0 0 0 1.3052 4.6990 7.4511 C 0 0 0 0 0 0 3.7780 3.4945 -0.3223 N 0 0 0 0 0 0 4.6377 4.5069 -0.1325 C 0 0 0 0 0 0 5.7509 4.3986 0.3783 O 0 0 0 0 0 0 4.1353 5.8211 -0.5755 C 0 0 0 0 0 0 4.7292 7.0535 -0.5616 C 0 0 0 0 0 0 3.7826 7.9688 -1.1017 C 0 0 0 0 0 0 2.6754 7.2291 -1.4062 C 0 0 0 0 0 0 2.8725 5.9190 -1.0913 O 0 0 0 0 0 0 11.1109 3.2067 -0.9009 H 0 0 0 0 0 0 11.8721 2.0224 -1.9582 H 0 0 0 0 0 0 10.6685 3.1321 -2.6063 H 0 0 0 0 0 0 10.1441 0.9068 -0.5579 H 0 0 0 0 0 0 9.7049 0.8330 -2.2467 H 0 0 0 0 0 0 8.1775 2.8013 -1.9352 H 0 0 0 0 0 0 8.6167 2.8739 -0.2447 H 0 0 0 0 0 0 7.6749 0.5653 0.1027 H 0 0 0 0 0 0 7.2306 0.4936 -1.5938 H 0 0 0 0 0 0 6.1593 2.8689 -0.3405 H 0 0 0 0 0 0 2.7690 0.5471 0.9277 H 0 0 0 0 0 0 2.3232 4.0867 1.8063 H 0 0 0 0 0 0 0.1546 5.1435 2.3008 H 0 0 0 0 0 0 -1.8969 1.6475 0.8259 H 0 0 0 0 0 0 0.2772 0.5922 0.3022 H 0 0 0 0 0 0 -1.0535 1.8391 4.5601 H 0 0 0 0 0 0 0.7244 2.3087 6.2434 H 0 0 0 0 0 0 -0.5255 6.4448 6.3929 H 0 0 0 0 0 0 -2.3012 5.9605 4.7073 H 0 0 0 0 0 0 0.9282 4.5172 8.4578 H 0 0 0 0 0 0 2.1745 4.0607 7.2897 H 0 0 0 0 0 0 1.6355 5.7364 7.3903 H 0 0 0 0 0 0 2.8797 3.7906 -0.6747 H 0 0 0 0 0 0 5.7274 7.2599 -0.2019 H 0 0 0 0 0 0 3.8973 9.0334 -1.2484 H 0 0 0 0 0 0 1.7094 7.4645 -1.8311 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 49 1 0 0 0 16 17 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 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 M END > ZINC02814389 > 7.84924 > 6.55714e-05 > 1 $$$$ ZINC02814757 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 6.3703 -2.9164 0.9569 C 0 0 0 0 0 0 5.0274 -3.6550 0.9087 C 0 0 0 0 0 0 3.8405 -2.7058 0.6919 C 0 0 0 0 0 0 2.4972 -3.4475 0.6439 C 0 0 0 0 0 0 1.4050 -2.5086 0.4416 N 0 0 0 0 0 0 0.1166 -2.8443 0.3402 C 0 0 0 0 0 0 -0.2265 -4.0226 0.4219 O 0 0 0 0 0 0 -0.8168 -1.7281 0.1002 C 0 0 0 0 0 0 -2.1340 -1.9803 0.2943 C 0 0 0 0 0 0 -3.2677 -1.0500 0.1362 C 0 0 0 0 0 0 -3.2072 0.2993 0.5540 C 0 0 0 0 0 0 -4.3053 1.1583 0.3616 C 0 0 0 0 0 0 -5.4865 0.6762 -0.2370 C 0 0 0 0 0 0 -5.5490 -0.6647 -0.6665 C 0 0 0 0 0 0 -4.4484 -1.5216 -0.4745 C 0 0 0 0 0 0 -6.5507 1.5180 -0.4167 O 0 0 0 0 0 0 -7.8569 1.3740 0.6507 S 0 0 0 0 0 0 -8.7599 2.5041 0.3832 O 0 0 0 0 0 0 -8.3383 -0.0160 0.5928 O 0 0 0 0 0 0 -7.0175 1.6573 2.2117 C 0 0 0 0 0 0 -6.6049 0.5619 2.9970 C 0 0 0 0 0 0 -5.9172 0.7903 4.2054 C 0 0 0 0 0 0 -5.6460 2.1099 4.6262 C 0 0 0 0 0 0 -6.0688 3.2026 3.8389 C 0 0 0 0 0 0 -6.7549 2.9771 2.6288 C 0 0 0 0 0 0 -4.9095 2.3525 5.9274 C 0 0 0 0 0 0 -0.4406 -0.4676 -0.4063 N 0 0 0 0 0 0 0.5193 0.3781 0.0003 C 0 0 0 0 0 0 1.3085 0.1515 0.9154 O 0 0 0 0 0 0 0.5063 1.7122 -0.6879 C 0 0 0 0 0 0 0.1625 1.8275 -2.0565 C 0 0 0 0 0 0 0.1610 3.0881 -2.6857 C 0 0 0 0 0 0 0.5116 4.2406 -1.9575 C 0 0 0 0 0 0 0.8717 4.1325 -0.6010 C 0 0 0 0 0 0 0.8735 2.8725 0.0289 C 0 0 0 0 0 0 7.1931 -3.6147 1.1125 H 0 0 0 0 0 0 6.5615 -2.3816 0.0259 H 0 0 0 0 0 0 6.3935 -2.1910 1.7708 H 0 0 0 0 0 0 4.8883 -4.2087 1.8383 H 0 0 0 0 0 0 5.0537 -4.3974 0.1098 H 0 0 0 0 0 0 3.9846 -2.1522 -0.2371 H 0 0 0 0 0 0 3.8183 -1.9647 1.4928 H 0 0 0 0 0 0 2.3316 -3.9948 1.5737 H 0 0 0 0 0 0 2.4963 -4.1819 -0.1637 H 0 0 0 0 0 0 1.6088 -1.5149 0.5152 H 0 0 0 0 0 0 -2.4261 -2.9671 0.6324 H 0 0 0 0 0 0 -2.3269 0.6836 1.0480 H 0 0 0 0 0 0 -4.2449 2.1858 0.6909 H 0 0 0 0 0 0 -6.4475 -1.0424 -1.1346 H 0 0 0 0 0 0 -4.5143 -2.5486 -0.8053 H 0 0 0 0 0 0 -6.8110 -0.4454 2.6629 H 0 0 0 0 0 0 -5.5993 -0.0507 4.8057 H 0 0 0 0 0 0 -5.8703 4.2157 4.1598 H 0 0 0 0 0 0 -7.0827 3.8059 2.0171 H 0 0 0 0 0 0 -5.6165 2.4048 6.7558 H 0 0 0 0 0 0 -4.2020 1.5479 6.1304 H 0 0 0 0 0 0 -4.3513 3.2886 5.8928 H 0 0 0 0 0 0 -1.0970 -0.0680 -1.0578 H 0 0 0 0 0 0 -0.0908 0.9546 -2.6410 H 0 0 0 0 0 0 -0.1027 3.1716 -3.7305 H 0 0 0 0 0 0 0.5132 5.2069 -2.4415 H 0 0 0 0 0 0 1.1509 5.0152 -0.0437 H 0 0 0 0 0 0 1.1575 2.7961 1.0698 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 50 1 0 0 0 16 17 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 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC02814757 > 7.79377 > 6.74839e-05 > 1 $$$$ ZINC02826902 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.1009 4.6352 1.7415 C 0 0 0 0 0 0 -4.4957 3.5833 0.6960 C 0 0 0 0 0 0 -4.5256 4.1374 -0.6519 N 0 0 0 0 0 0 -5.5379 4.7361 -1.3162 C 0 0 0 0 0 0 -5.2176 5.1276 -2.5512 N 0 0 0 0 0 0 -3.9061 4.7537 -2.7220 N 0 0 0 0 0 0 -3.5450 4.1659 -1.5780 C 0 0 0 0 0 0 -1.9395 3.5033 -1.2645 S 0 0 0 0 0 0 -1.1855 3.7717 -2.9071 C 0 0 0 0 0 0 0.2517 3.2682 -3.0420 C 0 0 0 0 0 0 0.8933 3.5599 -4.0482 O 0 0 0 0 0 0 0.7255 2.5213 -2.0341 N 0 0 0 0 0 0 1.9986 1.9334 -1.9013 C 0 0 0 0 0 0 2.2616 1.2324 -0.7992 N 0 0 0 0 0 0 3.5593 0.6979 -0.7817 C 0 0 0 0 0 0 4.2615 1.0255 -1.9200 C 0 0 0 0 0 0 3.3406 1.9989 -3.0350 S 0 0 0 0 0 0 4.0128 -0.1012 0.3680 C 0 0 0 0 0 0 5.3784 -0.4373 0.5129 C 0 0 0 0 0 0 5.8177 -1.2070 1.6083 C 0 0 0 0 0 0 4.8945 -1.6518 2.5728 C 0 0 0 0 0 0 3.5322 -1.3250 2.4401 C 0 0 0 0 0 0 3.0953 -0.5548 1.3443 C 0 0 0 0 0 0 -6.9091 4.9616 -0.7412 C 0 0 0 0 0 0 -7.8903 4.0546 -1.3364 N 0 0 0 0 0 0 -7.7469 2.7399 -1.5440 C 0 0 0 0 0 0 -6.8561 2.0664 -1.0311 O 0 0 0 0 0 0 -8.8254 2.1063 -2.3720 C 0 0 0 0 0 0 -9.3804 2.7815 -3.4842 C 0 0 0 0 0 0 -10.3835 2.1674 -4.2593 C 0 0 0 0 0 0 -10.8331 0.8734 -3.9353 C 0 0 0 0 0 0 -10.2743 0.1856 -2.8393 C 0 0 0 0 0 0 -9.2679 0.8010 -2.0663 C 0 0 0 0 0 0 -10.7416 -1.2147 -2.5007 C 0 0 0 0 0 0 -3.1068 5.0364 1.5400 H 0 0 0 0 0 0 -4.8024 5.4694 1.7562 H 0 0 0 0 0 0 -4.0832 4.1991 2.7407 H 0 0 0 0 0 0 -5.4705 3.1572 0.9318 H 0 0 0 0 0 0 -3.7986 2.7452 0.7203 H 0 0 0 0 0 0 -1.1975 4.8378 -3.1368 H 0 0 0 0 0 0 -1.7908 3.2748 -3.6663 H 0 0 0 0 0 0 0.0891 2.3709 -1.2664 H 0 0 0 0 0 0 5.2705 0.7484 -2.1786 H 0 0 0 0 0 0 6.1037 -0.1020 -0.2124 H 0 0 0 0 0 0 6.8644 -1.4554 1.7089 H 0 0 0 0 0 0 5.2303 -2.2422 3.4131 H 0 0 0 0 0 0 2.8198 -1.6648 3.1778 H 0 0 0 0 0 0 2.0458 -0.3147 1.2552 H 0 0 0 0 0 0 -6.9016 4.8403 0.3412 H 0 0 0 0 0 0 -7.2058 5.9909 -0.9427 H 0 0 0 0 0 0 -8.6920 4.4772 -1.7741 H 0 0 0 0 0 0 -9.0294 3.7644 -3.7639 H 0 0 0 0 0 0 -10.8022 2.6849 -5.1104 H 0 0 0 0 0 0 -11.5989 0.4073 -4.5386 H 0 0 0 0 0 0 -8.8274 0.2728 -1.2318 H 0 0 0 0 0 0 -11.7820 -1.3605 -2.7924 H 0 0 0 0 0 0 -10.1308 -1.9505 -3.0243 H 0 0 0 0 0 0 -10.6630 -1.4028 -1.4296 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 38 1 0 0 0 2 39 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 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 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 15 18 1 0 0 0 16 17 1 0 0 0 16 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 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 1 0 0 0 25 51 1 0 0 0 26 27 2 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 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 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC02826902 > -47.0012 > 5.55465e-05 > 1 $$$$ ZINC02836373 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 8.8569 3.5002 -2.4302 C 0 0 0 0 0 0 9.9210 3.8959 -3.4390 C 0 0 0 0 0 0 10.0213 5.2458 -3.8310 C 0 0 0 0 0 0 10.9913 5.6449 -4.7690 C 0 0 0 0 0 0 11.8829 4.7013 -5.3266 C 0 0 0 0 0 0 11.7796 3.3494 -4.9292 C 0 0 0 0 0 0 10.7984 2.9351 -3.9976 C 0 0 0 0 0 0 10.7034 1.5839 -3.5684 N 0 0 0 0 0 0 10.8639 0.4772 -4.3161 C 0 0 0 0 0 0 11.1482 0.5013 -5.5118 O 0 0 0 0 0 0 10.6362 -0.8797 -3.6451 C 0 0 0 0 0 0 11.5828 -1.1471 -2.1124 S 0 0 0 0 0 0 10.4150 -0.4366 -1.0175 C 0 0 0 0 0 0 10.4854 0.8328 -0.6197 N 0 0 0 0 0 0 9.3463 1.0478 0.1146 N 0 0 0 0 0 0 8.6847 -0.1147 0.1033 C 0 0 0 0 0 0 9.3252 -1.0920 -0.5733 N 0 0 0 0 0 0 8.9164 -2.4661 -0.8195 C 0 0 0 0 0 0 7.2977 -0.2801 0.6899 C 0 0 1 0 0 0 6.9509 -1.2800 0.4306 H 0 0 0 0 0 0 7.2372 -0.1517 2.2345 C 0 0 0 0 0 0 7.3309 1.2978 2.7549 C 0 0 0 0 0 0 5.9741 -0.8275 2.7974 C 0 0 0 0 0 0 6.3610 0.6348 0.0366 N 0 0 0 0 0 0 6.2960 0.8968 -1.2754 C 0 0 0 0 0 0 6.8236 0.1891 -2.1333 O 0 0 0 0 0 0 5.4804 2.0981 -1.6500 C 0 0 0 0 0 0 4.7506 2.1017 -2.8585 C 0 0 0 0 0 0 4.0038 3.2344 -3.2375 C 0 0 0 0 0 0 3.9911 4.3769 -2.4150 C 0 0 0 0 0 0 4.7310 4.3895 -1.2174 C 0 0 0 0 0 0 5.4773 3.2566 -0.8373 C 0 0 0 0 0 0 12.9087 5.1226 -6.3017 N 0 3 0 0 0 0 12.9194 6.2975 -6.6576 O 0 0 0 0 0 0 13.7083 4.2854 -6.7075 O 0 5 0 0 0 0 9.3046 3.3573 -1.4470 H 0 0 0 0 0 0 8.0875 4.2675 -2.3428 H 0 0 0 0 0 0 8.3609 2.5761 -2.7267 H 0 0 0 0 0 0 9.3522 5.9847 -3.4141 H 0 0 0 0 0 0 11.0535 6.6841 -5.0584 H 0 0 0 0 0 0 12.4680 2.6286 -5.3466 H 0 0 0 0 0 0 10.4147 1.4508 -2.6067 H 0 0 0 0 0 0 10.9251 -1.6587 -4.3510 H 0 0 0 0 0 0 9.5692 -1.0118 -3.4626 H 0 0 0 0 0 0 8.0920 -2.4780 -1.5335 H 0 0 0 0 0 0 9.7415 -3.0515 -1.2246 H 0 0 0 0 0 0 8.5967 -2.9325 0.1123 H 0 0 0 0 0 0 8.0896 -0.7029 2.6363 H 0 0 0 0 0 0 6.4838 1.9068 2.4402 H 0 0 0 0 0 0 7.3546 1.3171 3.8450 H 0 0 0 0 0 0 8.2402 1.7925 2.4134 H 0 0 0 0 0 0 5.0647 -0.3436 2.4394 H 0 0 0 0 0 0 5.9238 -1.8787 2.5115 H 0 0 0 0 0 0 5.9601 -0.7898 3.8874 H 0 0 0 0 0 0 5.8498 1.2561 0.6399 H 0 0 0 0 0 0 4.7668 1.2314 -3.5003 H 0 0 0 0 0 0 3.4462 3.2281 -4.1632 H 0 0 0 0 0 0 3.4217 5.2471 -2.7089 H 0 0 0 0 0 0 4.7327 5.2732 -0.5952 H 0 0 0 0 0 0 6.0614 3.2953 0.0710 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 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 45 1 0 0 0 18 46 1 0 0 0 18 47 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 23 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 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 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC02836373 > 19_R_24_16_21_20 > -31.7911 > 8.79315e-05 > 1 > 19_R_24_16_21_20 $$$$ ZINC02842086 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 4.5408 1.9782 2.0572 C 0 0 0 0 0 0 3.4914 2.5072 1.2547 O 0 0 0 0 0 0 2.2990 1.8178 1.2172 C 0 0 0 0 0 0 1.2538 2.3071 0.4284 C 0 0 0 0 0 0 0.0666 1.5642 0.4219 C 0 0 0 0 0 0 -0.0521 0.4517 1.1590 N 0 0 0 0 0 0 0.9972 0.0717 1.8706 C 0 0 0 0 0 0 2.1688 0.6949 1.9439 N 0 0 0 0 0 0 0.8014 -1.0583 2.5868 O 0 0 0 0 0 0 1.8816 -1.5579 3.3675 C 0 0 0 0 0 0 -0.9757 1.9929 -0.3100 N 0 0 0 0 0 0 -2.4430 1.2042 -0.7644 S 0 0 0 0 0 0 -3.3460 2.3042 -1.1350 O 0 0 0 0 0 0 -2.0639 0.1777 -1.7475 O 0 0 0 0 0 0 -3.0464 0.4341 0.7379 C 0 0 0 0 0 0 -2.9386 -0.9598 0.9064 C 0 0 0 0 0 0 -3.3914 -1.5563 2.0998 C 0 0 0 0 0 0 -3.9694 -0.7635 3.1150 C 0 0 0 0 0 0 -4.0586 0.6389 2.9429 C 0 0 0 0 0 0 -3.6069 1.2364 1.7493 C 0 0 0 0 0 0 -4.3506 -1.4007 4.3270 N 0 0 0 0 0 0 -5.5257 -1.3086 5.0122 C 0 0 0 0 0 0 -6.8863 -0.5008 4.4546 S 0 0 0 0 0 0 -5.3714 -2.0029 6.1770 N 0 0 0 0 0 0 -6.2177 -2.2509 7.2023 C 0 0 0 0 0 0 -7.3883 -1.8882 7.2915 O 0 0 0 0 0 0 -5.6023 -3.0735 8.3384 C 0 0 0 0 0 0 -6.5638 -3.3238 9.5142 C 0 0 0 0 0 0 -5.9032 -4.1374 10.6104 C 0 0 0 0 0 0 -5.9706 -5.5462 10.5851 C 0 0 0 0 0 0 -5.3482 -6.3017 11.5978 C 0 0 0 0 0 0 -4.6564 -5.6517 12.6381 C 0 0 0 0 0 0 -4.5875 -4.2454 12.6658 C 0 0 0 0 0 0 -5.2095 -3.4889 11.6535 C 0 0 0 0 0 0 4.2512 1.9292 3.1079 H 0 0 0 0 0 0 4.8330 0.9818 1.7223 H 0 0 0 0 0 0 5.4155 2.6237 1.9830 H 0 0 0 0 0 0 1.3842 3.2116 -0.1456 H 0 0 0 0 0 0 2.1833 -0.8421 4.1335 H 0 0 0 0 0 0 1.5715 -2.4729 3.8711 H 0 0 0 0 0 0 2.7447 -1.7974 2.7445 H 0 0 0 0 0 0 -0.8302 2.8428 -0.8230 H 0 0 0 0 0 0 -2.4915 -1.5570 0.1253 H 0 0 0 0 0 0 -3.2947 -2.6251 2.2220 H 0 0 0 0 0 0 -4.4773 1.2626 3.7199 H 0 0 0 0 0 0 -3.6812 2.3039 1.6038 H 0 0 0 0 0 0 -3.6799 -2.0758 4.6529 H 0 0 0 0 0 0 -4.4626 -2.3984 6.3307 H 0 0 0 0 0 0 -5.2705 -4.0301 7.9339 H 0 0 0 0 0 0 -4.7157 -2.5539 8.7030 H 0 0 0 0 0 0 -6.9105 -2.3758 9.9295 H 0 0 0 0 0 0 -7.4579 -3.8461 9.1688 H 0 0 0 0 0 0 -6.5016 -6.0527 9.7918 H 0 0 0 0 0 0 -5.4042 -7.3806 11.5784 H 0 0 0 0 0 0 -4.1817 -6.2316 13.4165 H 0 0 0 0 0 0 -4.0599 -3.7465 13.4659 H 0 0 0 0 0 0 -5.1540 -2.4101 11.6835 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 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 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 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 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 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 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 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC02842086 > -124.67 > 0.000100875 > 1 $$$$ ZINC02843213 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -6.2338 4.1394 14.3382 C 0 0 0 0 0 0 -6.0728 2.9855 13.3702 C 0 0 0 0 0 0 -6.2557 1.6593 13.8123 C 0 0 0 0 0 0 -6.1032 0.5878 12.9112 C 0 0 0 0 0 0 -5.7665 0.8329 11.5660 C 0 0 0 0 0 0 -5.5808 2.1601 11.1229 C 0 0 0 0 0 0 -5.7333 3.2322 12.0241 C 0 0 0 0 0 0 -5.5863 -0.5468 10.4723 S 0 0 0 0 0 0 -5.1707 0.0802 8.8192 C 0 0 0 0 0 0 -5.0079 -1.0708 7.8134 C 0 0 0 0 0 0 -4.6620 -0.5970 6.3995 C 0 0 0 0 0 0 -4.4680 0.5969 6.1771 O 0 0 0 0 0 0 -4.5727 -1.5644 5.4703 N 0 0 0 0 0 0 -4.2742 -1.4438 4.0865 C 0 0 0 0 0 0 -4.5204 -0.2653 3.3381 C 0 0 0 0 0 0 -4.2136 -0.2196 1.9636 C 0 0 0 0 0 0 -3.6694 -1.3525 1.3322 C 0 0 0 0 0 0 -3.4350 -2.5338 2.0605 C 0 0 0 0 0 0 -3.7437 -2.5793 3.4345 C 0 0 0 0 0 0 -3.2348 -1.2705 -0.4039 S 0 0 0 0 0 0 -4.1778 -0.3841 -1.1000 O 0 0 0 0 0 0 -2.9228 -2.6164 -0.9067 O 0 0 0 0 0 0 -1.7491 -0.4107 -0.3887 N 0 0 0 0 0 0 -0.7308 -0.5603 0.4724 C 0 0 0 0 0 0 -0.2349 -1.8350 0.8166 C 0 0 0 0 0 0 0.8189 -1.9753 1.7397 C 0 0 0 0 0 0 1.3817 -0.8089 2.3120 C 0 0 0 0 0 0 0.8950 0.4658 1.9626 C 0 0 0 0 0 0 -0.1685 0.6022 1.0380 C 0 0 0 0 0 0 -0.7123 1.8116 0.6532 O 0 0 0 0 0 0 -0.2002 2.9958 1.2462 C 0 0 0 0 0 0 1.2315 -3.2578 2.0277 O 0 0 0 0 0 0 2.3227 -3.4278 2.9204 C 0 0 0 0 0 0 -5.2797 4.3672 14.8139 H 0 0 0 0 0 0 -6.5837 5.0345 13.8231 H 0 0 0 0 0 0 -6.9571 3.8966 15.1172 H 0 0 0 0 0 0 -6.5130 1.4567 14.8418 H 0 0 0 0 0 0 -6.2449 -0.4270 13.2529 H 0 0 0 0 0 0 -5.3213 2.3778 10.0992 H 0 0 0 0 0 0 -5.5878 4.2444 11.6755 H 0 0 0 0 0 0 -4.2470 0.6575 8.8816 H 0 0 0 0 0 0 -5.9586 0.7584 8.4883 H 0 0 0 0 0 0 -5.9316 -1.6488 7.7722 H 0 0 0 0 0 0 -4.2226 -1.7448 8.1566 H 0 0 0 0 0 0 -4.6758 -2.5053 5.8158 H 0 0 0 0 0 0 -4.9476 0.6139 3.7977 H 0 0 0 0 0 0 -4.3897 0.6785 1.3895 H 0 0 0 0 0 0 -3.0128 -3.3941 1.5613 H 0 0 0 0 0 0 -3.5547 -3.4914 3.9817 H 0 0 0 0 0 0 -1.8829 0.5573 -0.6398 H 0 0 0 0 0 0 -0.6595 -2.7218 0.3687 H 0 0 0 0 0 0 2.1908 -0.8640 3.0240 H 0 0 0 0 0 0 1.3551 1.3258 2.4234 H 0 0 0 0 0 0 -0.3317 2.9889 2.3292 H 0 0 0 0 0 0 0.8556 3.1357 1.0102 H 0 0 0 0 0 0 -0.7414 3.8572 0.8549 H 0 0 0 0 0 0 2.0902 -3.0389 3.9126 H 0 0 0 0 0 0 2.5384 -4.4910 3.0259 H 0 0 0 0 0 0 3.2252 -2.9446 2.5438 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 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 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 12 2 0 0 0 11 13 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 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 20 1 0 0 0 18 19 1 0 0 0 18 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 24 1 0 0 0 23 50 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 32 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 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC02843213 > -16.428 > 6.31594e-05 > 1 $$$$ ZINC02846323 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -2.7994 3.1461 -3.4887 C 0 0 0 0 0 0 -1.8894 2.0906 -2.8456 C 0 0 0 0 0 0 -1.1545 1.2806 -3.9273 C 0 0 0 0 0 0 -0.9111 2.7483 -1.8568 C 0 0 0 0 0 0 -0.1678 1.7306 -1.1161 N 0 0 2 0 0 0 0.8908 2.2529 0.1241 S 0 0 0 0 0 0 1.6103 1.0593 0.5868 O 0 0 0 0 0 0 1.6152 3.4214 -0.3961 O 0 0 0 0 0 0 -0.2324 2.7904 1.4114 C 0 0 0 0 0 0 -0.1181 4.0857 1.9518 C 0 0 0 0 0 0 -1.0200 4.5059 2.9500 C 0 0 0 0 0 0 -2.0344 3.6330 3.4001 C 0 0 0 0 0 0 -2.1453 2.3377 2.8494 C 0 0 0 0 0 0 -1.2442 1.9162 1.8513 C 0 0 0 0 0 0 -2.9973 4.0825 4.4828 C 0 0 0 0 0 0 -2.4726 3.7454 5.8901 C 0 0 0 0 0 0 -3.4186 4.1778 7.0131 C 0 0 0 0 0 0 -4.4608 4.7713 6.7449 O 0 0 0 0 0 0 -3.0107 3.8746 8.2579 N 0 0 0 0 0 0 -3.6478 4.1266 9.5044 C 0 0 0 0 0 0 -2.8532 4.0344 10.6661 C 0 0 0 0 0 0 -3.4121 4.2522 11.9403 C 0 0 0 0 0 0 -4.7875 4.5604 12.0769 C 0 0 0 0 0 0 -5.5803 4.6404 10.9163 C 0 0 0 0 0 0 -5.0242 4.4237 9.6414 C 0 0 0 0 0 0 -5.4196 4.7871 13.2794 O 0 0 0 0 0 0 -4.6469 4.7327 14.4725 C 0 0 0 0 0 0 -5.4822 4.9976 15.7127 C 0 0 0 0 0 0 -4.8672 5.4954 16.8811 C 0 0 0 0 0 0 -5.6308 5.7262 18.0424 C 0 0 0 0 0 0 -7.0127 5.4548 18.0425 C 0 0 0 0 0 0 -7.6299 4.9502 16.8817 C 0 0 0 0 0 0 -6.8661 4.7194 15.7207 C 0 0 0 0 0 0 -2.2235 3.8705 -4.0657 H 0 0 0 0 0 0 -3.5236 2.6857 -4.1615 H 0 0 0 0 0 0 -3.3615 3.6954 -2.7326 H 0 0 0 0 0 0 -2.5308 1.4062 -2.2871 H 0 0 0 0 0 0 -0.4686 1.9083 -4.4973 H 0 0 0 0 0 0 -0.5779 0.4622 -3.4962 H 0 0 0 0 0 0 -1.8595 0.8374 -4.6312 H 0 0 0 0 0 0 -1.4542 3.3740 -1.1468 H 0 0 0 0 0 0 -0.2084 3.4013 -2.3783 H 0 0 0 0 0 0 0.3512 1.1153 -1.7391 H 0 0 0 0 0 0 0.6596 4.7469 1.5976 H 0 0 0 0 0 0 -0.9301 5.4989 3.3670 H 0 0 0 0 0 0 -2.9195 1.6644 3.1892 H 0 0 0 0 0 0 -1.3169 0.9295 1.4172 H 0 0 0 0 0 0 -3.1656 5.1569 4.3903 H 0 0 0 0 0 0 -3.9680 3.6109 4.3193 H 0 0 0 0 0 0 -2.3089 2.6703 5.9694 H 0 0 0 0 0 0 -1.5074 4.2287 6.0445 H 0 0 0 0 0 0 -2.1030 3.4429 8.3170 H 0 0 0 0 0 0 -1.8012 3.8013 10.5933 H 0 0 0 0 0 0 -2.7625 4.1760 12.7982 H 0 0 0 0 0 0 -6.6319 4.8701 11.0057 H 0 0 0 0 0 0 -5.6793 4.4848 8.7856 H 0 0 0 0 0 0 -4.1924 3.7468 14.5808 H 0 0 0 0 0 0 -3.8462 5.4728 14.4255 H 0 0 0 0 0 0 -3.8072 5.7035 16.8893 H 0 0 0 0 0 0 -5.1565 6.1111 18.9336 H 0 0 0 0 0 0 -7.5990 5.6320 18.9327 H 0 0 0 0 0 0 -8.6896 4.7393 16.8803 H 0 0 0 0 0 0 -7.3452 4.3297 14.8339 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 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 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 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 M END > ZINC02846323 > -8.49742 > 0.000111791 > 1 > 5_R_6_4_43 $$$$ ZINC02846423 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -0.3146 7.9359 -2.2648 C 0 0 0 0 0 0 -0.3927 6.4036 -2.3054 C 0 0 0 0 0 0 -0.0481 5.8829 -3.7112 C 0 0 0 0 0 0 0.5134 5.7859 -1.2262 C 0 0 0 0 0 0 0.3060 4.3410 -1.1468 N 0 0 2 0 0 0 1.1340 3.4769 0.0777 S 0 0 0 0 0 0 0.8706 2.0532 -0.1675 O 0 0 0 0 0 0 2.5075 3.9991 0.1152 O 0 0 0 0 0 0 0.2801 3.9778 1.5703 C 0 0 0 0 0 0 1.0055 4.5116 2.6527 C 0 0 0 0 0 0 0.3215 4.9217 3.8147 C 0 0 0 0 0 0 -1.0834 4.8014 3.8886 C 0 0 0 0 0 0 -1.8037 4.2699 2.7968 C 0 0 0 0 0 0 -1.1211 3.8595 1.6343 C 0 0 0 0 0 0 -1.8173 5.2327 5.1443 C 0 0 0 0 0 0 -1.9453 4.0795 6.1559 C 0 0 0 0 0 0 -2.6845 4.4721 7.4376 C 0 0 0 0 0 0 -3.0923 5.6221 7.5845 O 0 0 0 0 0 0 -2.8232 3.4901 8.3455 N 0 0 0 0 0 0 -3.4524 3.5186 9.6209 C 0 0 0 0 0 0 -3.1530 2.4638 10.5100 C 0 0 0 0 0 0 -3.7482 2.4110 11.7851 C 0 0 0 0 0 0 -4.6605 3.4052 12.1843 C 0 0 0 0 0 0 -4.9673 4.4606 11.3007 C 0 0 0 0 0 0 -4.3739 4.5154 10.0248 C 0 0 0 0 0 0 -5.2212 3.3369 13.4338 O 0 0 0 0 0 0 -6.5897 3.3453 13.5204 C 0 0 0 0 0 0 -7.3657 2.3522 12.8845 C 0 0 0 0 0 0 -8.7703 2.3756 12.9908 C 0 0 0 0 0 0 -9.4034 3.3885 13.7375 C 0 0 0 0 0 0 -8.6311 4.3763 14.3795 C 0 0 0 0 0 0 -7.2266 4.3523 14.2725 C 0 0 0 0 0 0 0.6955 8.2891 -2.4757 H 0 0 0 0 0 0 -0.9838 8.3848 -2.9995 H 0 0 0 0 0 0 -0.6027 8.3195 -1.2854 H 0 0 0 0 0 0 -1.4250 6.1255 -2.0847 H 0 0 0 0 0 0 0.9876 6.1013 -3.9737 H 0 0 0 0 0 0 -0.1918 4.8052 -3.7885 H 0 0 0 0 0 0 -0.6850 6.3442 -4.4666 H 0 0 0 0 0 0 0.2962 6.2266 -0.2519 H 0 0 0 0 0 0 1.5655 5.9892 -1.4360 H 0 0 0 0 0 0 0.4901 3.8847 -2.0379 H 0 0 0 0 0 0 2.0800 4.6024 2.5844 H 0 0 0 0 0 0 0.8788 5.3283 4.6468 H 0 0 0 0 0 0 -2.8792 4.1751 2.8464 H 0 0 0 0 0 0 -1.6572 3.4534 0.7887 H 0 0 0 0 0 0 -1.2906 6.0747 5.5970 H 0 0 0 0 0 0 -2.8057 5.6074 4.8723 H 0 0 0 0 0 0 -2.4741 3.2459 5.6926 H 0 0 0 0 0 0 -0.9520 3.7191 6.4248 H 0 0 0 0 0 0 -2.3801 2.6189 8.1033 H 0 0 0 0 0 0 -2.4575 1.6871 10.2283 H 0 0 0 0 0 0 -3.5072 1.6051 12.4625 H 0 0 0 0 0 0 -5.6644 5.2297 11.5993 H 0 0 0 0 0 0 -4.6488 5.3313 9.3737 H 0 0 0 0 0 0 -6.8817 1.5739 12.3130 H 0 0 0 0 0 0 -9.3610 1.6158 12.5001 H 0 0 0 0 0 0 -10.4808 3.4065 13.8196 H 0 0 0 0 0 0 -9.1148 5.1520 14.9551 H 0 0 0 0 0 0 -6.6332 5.1081 14.7658 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 42 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 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 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 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 M END > ZINC02846423 > -12.0501 > 8.67406e-05 > 1 > 5_R_6_4_42 $$$$ ZINC02848302 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -5.6322 -4.0094 6.7567 C 0 0 0 0 0 0 -5.8223 -2.6476 7.4429 C 0 0 0 0 0 0 -7.2902 -2.1946 7.4041 C 0 0 0 0 0 0 -5.2759 -2.6580 8.8711 C 0 0 0 0 0 0 -5.8575 -3.5268 9.8217 C 0 0 0 0 0 0 -5.3835 -3.5665 11.1446 C 0 0 0 0 0 0 -4.3195 -2.7339 11.5293 C 0 0 0 0 0 0 -3.7316 -1.8642 10.5925 C 0 0 0 0 0 0 -4.2005 -1.8150 9.2545 C 0 0 0 0 0 0 -3.6603 -0.9809 8.2987 O 0 0 0 0 0 0 -2.5564 -0.1482 8.6551 C 0 0 0 0 0 0 -2.1164 0.6634 7.4343 C 0 0 0 0 0 0 -1.1196 1.3784 7.5108 O 0 0 0 0 0 0 -2.8794 0.5186 6.3376 N 0 0 0 0 0 0 -2.7590 1.0928 5.0443 C 0 0 0 0 0 0 -1.8941 2.1734 4.7370 C 0 0 0 0 0 0 -1.8343 2.6837 3.4247 C 0 0 0 0 0 0 -2.6406 2.1213 2.4184 C 0 0 0 0 0 0 -3.5168 1.0609 2.7153 C 0 0 0 0 0 0 -3.5737 0.5491 4.0264 C 0 0 0 0 0 0 -2.5372 2.7603 0.7459 S 0 0 0 0 0 0 -2.3090 4.2123 0.8039 O 0 0 0 0 0 0 -3.6172 2.2022 -0.0824 O 0 0 0 0 0 0 -1.0634 2.1217 0.1118 N 0 0 0 0 0 0 -0.5328 0.8887 0.1805 C 0 0 0 0 0 0 0.6532 0.6100 -0.5105 C 0 0 0 0 0 0 1.1617 -0.6868 -0.3894 C 0 0 0 0 0 0 0.5479 -1.6195 0.3581 N 0 0 0 0 0 0 -0.5695 -1.2469 0.9744 C 0 0 0 0 0 0 -1.1320 -0.0500 0.9236 N 0 0 0 0 0 0 -1.2301 -2.1374 1.7476 O 0 0 0 0 0 0 -0.6964 -3.4506 1.8724 C 0 0 0 0 0 0 2.3250 -1.0156 -1.0509 O 0 0 0 0 0 0 2.8177 -2.3432 -0.9091 C 0 0 0 0 0 0 -5.9715 -3.9786 5.7211 H 0 0 0 0 0 0 -4.5801 -4.2964 6.7493 H 0 0 0 0 0 0 -6.1875 -4.8000 7.2616 H 0 0 0 0 0 0 -5.2623 -1.9251 6.8510 H 0 0 0 0 0 0 -7.4034 -1.2066 7.8517 H 0 0 0 0 0 0 -7.6562 -2.1342 6.3789 H 0 0 0 0 0 0 -7.9418 -2.8800 7.9461 H 0 0 0 0 0 0 -6.6761 -4.1714 9.5375 H 0 0 0 0 0 0 -5.8365 -4.2350 11.8626 H 0 0 0 0 0 0 -3.9529 -2.7612 12.5452 H 0 0 0 0 0 0 -2.9181 -1.2427 10.9329 H 0 0 0 0 0 0 -1.7121 -0.7498 8.9952 H 0 0 0 0 0 0 -2.8351 0.5449 9.4500 H 0 0 0 0 0 0 -3.6273 -0.1465 6.4747 H 0 0 0 0 0 0 -1.2675 2.6306 5.4876 H 0 0 0 0 0 0 -1.1740 3.5034 3.1829 H 0 0 0 0 0 0 -4.1212 0.6342 1.9282 H 0 0 0 0 0 0 -4.2411 -0.2742 4.2356 H 0 0 0 0 0 0 -0.5741 2.7815 -0.4640 H 0 0 0 0 0 0 1.1667 1.3407 -1.1158 H 0 0 0 0 0 0 0.3007 -3.4340 2.3149 H 0 0 0 0 0 0 -1.3393 -4.0418 2.5238 H 0 0 0 0 0 0 -0.6488 -3.9540 0.9056 H 0 0 0 0 0 0 3.7356 -2.4536 -1.4858 H 0 0 0 0 0 0 3.0492 -2.5717 0.1323 H 0 0 0 0 0 0 2.0999 -3.0752 -1.2823 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 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 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 53 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC02848302 > -127.643 > 9.33377e-05 > 1 $$$$ ZINC02849195 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 9.5098 4.9433 -4.3043 C 0 0 0 0 0 0 10.7231 4.3307 -3.6235 C 0 0 0 0 0 0 11.3831 5.0608 -2.6149 C 0 0 0 0 0 0 12.5040 4.5176 -1.9613 C 0 0 0 0 0 0 12.9802 3.2320 -2.3011 C 0 0 0 0 0 0 12.3185 2.5058 -3.3168 C 0 0 0 0 0 0 11.1976 3.0482 -3.9911 C 0 0 0 0 0 0 10.4756 2.3308 -4.9837 N 0 0 0 0 0 0 10.8493 1.2712 -5.7236 C 0 0 0 0 0 0 11.9846 0.8042 -5.7392 O 0 0 0 0 0 0 9.7610 0.6318 -6.5916 C 0 0 0 0 0 0 8.8115 -0.6599 -5.7229 S 0 0 0 0 0 0 8.2761 0.3133 -4.3601 C 0 0 0 0 0 0 7.5774 1.4425 -4.5086 N 0 0 0 0 0 0 7.4650 1.9703 -3.2451 N 0 0 0 0 0 0 8.0971 1.1081 -2.4388 C 0 0 0 0 0 0 8.6424 0.0579 -3.0888 N 0 0 0 0 0 0 9.4374 -1.0496 -2.5789 C 0 0 0 0 0 0 8.5743 -2.2209 -2.1579 C 0 0 0 0 0 0 8.6439 -3.4439 -2.7042 C 0 0 0 0 0 0 8.2306 1.3344 -0.9528 C 0 0 1 0 0 0 8.5754 0.4160 -0.4775 H 0 0 0 0 0 0 9.2301 2.4543 -0.6315 C 0 0 0 0 0 0 6.9188 1.6269 -0.3818 N 0 0 0 0 0 0 5.8519 0.8234 -0.4705 C 0 0 0 0 0 0 5.9265 -0.3512 -0.8255 O 0 0 0 0 0 0 4.5569 1.4241 -0.0104 C 0 0 0 0 0 0 3.6122 0.6217 0.6657 C 0 0 0 0 0 0 2.3869 1.1695 1.0941 C 0 0 0 0 0 0 2.0930 2.5224 0.8382 C 0 0 0 0 0 0 3.0205 3.3250 0.1467 C 0 0 0 0 0 0 4.2466 2.7778 -0.2808 C 0 0 0 0 0 0 14.1396 2.6512 -1.5946 N 0 3 0 0 0 0 14.7409 3.3597 -0.7933 O 0 0 0 0 0 0 14.4352 1.4832 -1.8235 O 0 5 0 0 0 0 8.6133 4.3612 -4.0903 H 0 0 0 0 0 0 9.3325 5.9632 -3.9623 H 0 0 0 0 0 0 9.6522 4.9776 -5.3848 H 0 0 0 0 0 0 11.0334 6.0442 -2.3344 H 0 0 0 0 0 0 12.9974 5.0904 -1.1888 H 0 0 0 0 0 0 12.6837 1.5186 -3.5578 H 0 0 0 0 0 0 9.5171 2.6291 -5.1136 H 0 0 0 0 0 0 10.2280 0.1856 -7.4698 H 0 0 0 0 0 0 9.0765 1.3976 -6.9573 H 0 0 0 0 0 0 10.1491 -1.3615 -3.3446 H 0 0 0 0 0 0 10.0398 -0.7124 -1.7362 H 0 0 0 0 0 0 7.8591 -2.0386 -1.3670 H 0 0 0 0 0 0 9.3402 -3.6684 -3.4996 H 0 0 0 0 0 0 7.9989 -4.2409 -2.3633 H 0 0 0 0 0 0 10.2181 2.2113 -1.0235 H 0 0 0 0 0 0 8.9257 3.4007 -1.0804 H 0 0 0 0 0 0 9.3299 2.6038 0.4436 H 0 0 0 0 0 0 6.7482 2.5609 -0.0502 H 0 0 0 0 0 0 3.8301 -0.4203 0.8557 H 0 0 0 0 0 0 1.6709 0.5491 1.6136 H 0 0 0 0 0 0 1.1509 2.9409 1.1623 H 0 0 0 0 0 0 2.7861 4.3585 -0.0644 H 0 0 0 0 0 0 4.9356 3.4000 -0.8337 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 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 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 50 1 0 0 0 23 51 1 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 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC02849195 > 21_R_24_16_23_22 > -35.4069 > 0.000152187 > 1 > 21_R_24_16_23_22 $$$$ ZINC02850913 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 1.4264 -3.7069 1.3619 C 0 0 0 0 0 0 1.3973 -2.3197 0.7544 C 0 0 0 0 0 0 1.3015 -2.1610 -0.6428 C 0 0 0 0 0 0 1.2771 -0.8707 -1.2074 C 0 0 0 0 0 0 1.3337 0.2727 -0.3819 C 0 0 0 0 0 0 1.4457 0.1082 1.0184 C 0 0 0 0 0 0 1.4716 -1.1820 1.5833 C 0 0 0 0 0 0 1.3181 1.6396 -0.9987 C 0 0 0 0 0 0 1.8295 1.8574 -2.0957 O 0 0 0 0 0 0 0.6411 2.5683 -0.3123 N 0 0 0 0 0 0 0.6630 4.0008 -0.5940 C 0 0 1 0 0 0 0.2501 4.1387 -1.5926 H 0 0 0 0 0 0 -0.2377 4.7657 0.3864 C 0 0 0 0 0 0 2.0895 4.4928 -0.5660 C 0 0 0 0 0 0 2.8348 4.4469 0.5423 N 0 0 0 0 0 0 4.0560 4.9633 0.1826 N 0 0 0 0 0 0 3.9539 5.2632 -1.1150 C 0 0 0 0 0 0 2.7432 4.9841 -1.6411 N 0 0 0 0 0 0 2.2821 5.1662 -3.0105 C 0 0 0 0 0 0 1.5064 6.4562 -3.1851 C 0 0 0 0 0 0 1.9147 7.4840 -3.9443 C 0 0 0 0 0 0 5.2552 5.9691 -2.0757 S 0 0 0 0 0 0 6.5096 6.1832 -0.7643 C 0 0 0 0 0 0 7.8233 6.8103 -1.2321 C 0 0 0 0 0 0 8.6237 7.2097 -0.3900 O 0 0 0 0 0 0 8.0141 6.8761 -2.5596 N 0 0 0 0 0 0 9.0951 7.3857 -3.3256 C 0 0 0 0 0 0 10.2974 7.8883 -2.7723 C 0 0 0 0 0 0 11.3165 8.3700 -3.6140 C 0 0 0 0 0 0 11.1440 8.3519 -5.0092 C 0 0 0 0 0 0 9.9521 7.8507 -5.5653 C 0 0 0 0 0 0 8.9178 7.3623 -4.7281 C 0 0 0 0 0 0 7.7223 6.8546 -5.1993 O 0 0 0 0 0 0 7.5212 6.8009 -6.6038 C 0 0 0 0 0 0 1.8817 -4.4224 0.6765 H 0 0 0 0 0 0 2.0037 -3.7152 2.2868 H 0 0 0 0 0 0 0.4131 -4.0412 1.5853 H 0 0 0 0 0 0 1.2521 -3.0260 -1.2886 H 0 0 0 0 0 0 1.2140 -0.7558 -2.2806 H 0 0 0 0 0 0 1.5318 0.9674 1.6683 H 0 0 0 0 0 0 1.5587 -1.2941 2.6547 H 0 0 0 0 0 0 0.2444 2.2721 0.5634 H 0 0 0 0 0 0 -0.2400 5.8314 0.1554 H 0 0 0 0 0 0 -1.2683 4.4141 0.3376 H 0 0 0 0 0 0 0.1094 4.6558 1.4148 H 0 0 0 0 0 0 3.1388 5.1470 -3.6845 H 0 0 0 0 0 0 1.6648 4.3169 -3.3030 H 0 0 0 0 0 0 0.5682 6.5341 -2.6544 H 0 0 0 0 0 0 2.8487 7.4459 -4.4872 H 0 0 0 0 0 0 1.3212 8.3825 -4.0333 H 0 0 0 0 0 0 6.0952 6.8086 0.0273 H 0 0 0 0 0 0 6.7365 5.2135 -0.3201 H 0 0 0 0 0 0 7.2441 6.5269 -3.1150 H 0 0 0 0 0 0 10.4652 7.9141 -1.7068 H 0 0 0 0 0 0 12.2312 8.7526 -3.1847 H 0 0 0 0 0 0 11.9278 8.7221 -5.6541 H 0 0 0 0 0 0 9.8573 7.8523 -6.6399 H 0 0 0 0 0 0 6.5413 6.3707 -6.8102 H 0 0 0 0 0 0 7.5437 7.7969 -7.0482 H 0 0 0 0 0 0 8.2667 6.1699 -7.0897 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 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 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 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC02850913 > 11_S_10_14_13_12 > -36.3954 > 4.7821e-05 > 1 > 11_S_10_14_13_12 $$$$ ZINC02850914 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 3.9982 1.2408 -1.3796 C 0 0 0 0 0 0 2.7563 1.8123 -0.7277 C 0 0 0 0 0 0 2.6446 1.8423 0.6771 C 0 0 0 0 0 0 1.4932 2.3820 1.2830 C 0 0 0 0 0 0 0.4382 2.8857 0.4923 C 0 0 0 0 0 0 0.5636 2.8720 -0.9163 C 0 0 0 0 0 0 1.7156 2.3338 -1.5226 C 0 0 0 0 0 0 -0.7765 3.4675 1.1514 C 0 0 0 0 0 0 -0.7041 4.0681 2.2219 O 0 0 0 0 0 0 -1.9376 3.2137 0.5359 N 0 0 0 0 0 0 -3.2079 3.8585 0.8572 C 0 0 2 0 0 0 -3.4131 3.6341 1.9036 H 0 0 0 0 0 0 -4.3434 3.2790 0.0028 C 0 0 0 0 0 0 -3.0672 5.3507 0.6807 C 0 0 0 0 0 0 -2.5862 5.8951 -0.4423 N 0 0 0 0 0 0 -2.5906 7.2519 -0.2234 N 0 0 0 0 0 0 -3.0745 7.4139 1.0103 C 0 0 0 0 0 0 -3.4161 6.2593 1.6174 N 0 0 0 0 0 0 -3.9865 6.0742 2.9443 C 0 0 0 0 0 0 -2.9205 6.0071 4.0190 C 0 0 0 0 0 0 -2.7782 6.9126 4.9987 C 0 0 0 0 0 0 -3.2731 8.9773 1.7980 S 0 0 0 0 0 0 -2.0473 9.9311 0.8403 C 0 0 0 0 0 0 -1.6795 11.2760 1.4647 C 0 0 0 0 0 0 -1.2727 12.1810 0.7403 O 0 0 0 0 0 0 -1.8168 11.3629 2.7979 N 0 0 0 0 0 0 -1.5577 12.4289 3.6982 C 0 0 0 0 0 0 -1.0531 13.6939 3.3117 C 0 0 0 0 0 0 -0.8267 14.6907 4.2780 C 0 0 0 0 0 0 -1.1010 14.4326 5.6325 C 0 0 0 0 0 0 -1.6018 13.1766 6.0231 C 0 0 0 0 0 0 -1.8343 12.1633 5.0593 C 0 0 0 0 0 0 -2.3226 10.9074 5.3667 O 0 0 0 0 0 0 -2.5903 10.6065 6.7284 C 0 0 0 0 0 0 3.7650 0.8128 -2.3549 H 0 0 0 0 0 0 4.7439 2.0241 -1.5171 H 0 0 0 0 0 0 4.4350 0.4545 -0.7633 H 0 0 0 0 0 0 3.4427 1.4590 1.2966 H 0 0 0 0 0 0 1.4175 2.4108 2.3611 H 0 0 0 0 0 0 -0.2116 3.2923 -1.5414 H 0 0 0 0 0 0 1.8013 2.3337 -2.5999 H 0 0 0 0 0 0 -1.8797 2.7009 -0.3276 H 0 0 0 0 0 0 -5.2968 3.7376 0.2669 H 0 0 0 0 0 0 -4.1748 3.4640 -1.0590 H 0 0 0 0 0 0 -4.4421 2.2032 0.1485 H 0 0 0 0 0 0 -4.6735 6.8964 3.1487 H 0 0 0 0 0 0 -4.5924 5.1695 2.9666 H 0 0 0 0 0 0 -2.2368 5.1702 3.9726 H 0 0 0 0 0 0 -3.4355 7.7667 5.0769 H 0 0 0 0 0 0 -1.9948 6.8126 5.7361 H 0 0 0 0 0 0 -1.1288 9.3506 0.7472 H 0 0 0 0 0 0 -2.4269 10.0922 -0.1694 H 0 0 0 0 0 0 -2.1886 10.5337 3.2408 H 0 0 0 0 0 0 -0.8311 13.9267 2.2818 H 0 0 0 0 0 0 -0.4417 15.6540 3.9757 H 0 0 0 0 0 0 -0.9265 15.1994 6.3734 H 0 0 0 0 0 0 -1.7995 13.0171 7.0714 H 0 0 0 0 0 0 -1.6882 10.6786 7.3375 H 0 0 0 0 0 0 -3.3584 11.2637 7.1383 H 0 0 0 0 0 0 -2.9579 9.5836 6.8063 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 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 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 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC02850914 > 11_R_10_14_13_12 > -36.8491 > 8.49385e-05 > 1 > 11_R_10_14_13_12 $$$$ ZINC02851005 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 8.3715 0.0162 -8.0653 C 0 0 0 0 0 0 6.9886 0.4071 -7.5869 C 0 0 0 0 0 0 6.7205 1.7385 -7.2098 C 0 0 0 0 0 0 5.4350 2.1009 -6.7622 C 0 0 0 0 0 0 4.4018 1.1413 -6.7004 C 0 0 0 0 0 0 4.6800 -0.1967 -7.0646 C 0 0 0 0 0 0 5.9659 -0.5599 -7.5110 C 0 0 0 0 0 0 3.0412 1.5405 -6.2117 C 0 0 0 0 0 0 2.8977 2.4053 -5.3496 O 0 0 0 0 0 0 2.0162 0.9523 -6.8423 N 0 0 0 0 0 0 0.6139 1.0142 -6.4331 C 0 0 1 0 0 0 0.3021 2.0511 -6.5515 H 0 0 0 0 0 0 -0.2569 0.1445 -7.3501 C 0 0 0 0 0 0 0.4828 0.6165 -4.9828 C 0 0 0 0 0 0 0.9683 -0.5353 -4.5087 N 0 0 0 0 0 0 0.6807 -0.5273 -3.1657 N 0 0 0 0 0 0 0.0435 0.6242 -2.9397 C 0 0 0 0 0 0 -0.1340 1.3727 -4.0489 N 0 0 0 0 0 0 -0.8065 2.6577 -4.1923 C 0 0 0 0 0 0 0.1684 3.8090 -4.3291 C 0 0 0 0 0 0 0.1437 4.7120 -5.3210 C 0 0 0 0 0 0 -0.5346 1.1385 -1.3530 S 0 0 0 0 0 0 0.1430 -0.2214 -0.3377 C 0 0 0 0 0 0 -0.1205 -0.0931 1.1628 C 0 0 0 0 0 0 0.1192 -1.0516 1.8925 O 0 0 0 0 0 0 -0.6009 1.0849 1.5905 N 0 0 0 0 0 0 -0.9278 1.4871 2.9029 C 0 0 0 0 0 0 -1.4072 2.7269 3.0494 N 0 0 0 0 0 0 -1.6756 2.9644 4.3955 C 0 0 0 0 0 0 -2.1917 4.1546 4.9517 C 0 0 0 0 0 0 -2.4224 4.2763 6.3364 C 0 0 0 0 0 0 -2.1378 3.1979 7.1957 C 0 0 0 0 0 0 -1.6222 1.9975 6.6710 C 0 0 0 0 0 0 -1.3953 1.8863 5.2867 C 0 0 0 0 0 0 -0.7648 0.5159 4.3782 S 0 0 0 0 0 0 9.1352 0.6386 -7.5980 H 0 0 0 0 0 0 8.5897 -1.0233 -7.8189 H 0 0 0 0 0 0 8.4437 0.1365 -9.1463 H 0 0 0 0 0 0 7.4989 2.4866 -7.2557 H 0 0 0 0 0 0 5.2382 3.1214 -6.4642 H 0 0 0 0 0 0 3.9169 -0.9578 -6.9863 H 0 0 0 0 0 0 6.1658 -1.5860 -7.7849 H 0 0 0 0 0 0 2.2635 0.2810 -7.5489 H 0 0 0 0 0 0 -1.3077 0.2215 -7.0695 H 0 0 0 0 0 0 -0.1696 0.4524 -8.3922 H 0 0 0 0 0 0 0.0235 -0.9075 -7.2818 H 0 0 0 0 0 0 -1.4727 2.6122 -5.0543 H 0 0 0 0 0 0 -1.4429 2.8391 -3.3266 H 0 0 0 0 0 0 0.9305 3.8875 -3.5649 H 0 0 0 0 0 0 0.8762 5.5058 -5.3599 H 0 0 0 0 0 0 -0.5979 4.6761 -6.1051 H 0 0 0 0 0 0 -0.2778 -1.1677 -0.6798 H 0 0 0 0 0 0 1.2218 -0.2794 -0.4873 H 0 0 0 0 0 0 -0.7590 1.7719 0.8688 H 0 0 0 0 0 0 -2.4091 4.9802 4.2922 H 0 0 0 0 0 0 -2.8181 5.1984 6.7390 H 0 0 0 0 0 0 -2.3155 3.2930 8.2589 H 0 0 0 0 0 0 -1.3992 1.1626 7.3193 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 46 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 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 35 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 M END > ZINC02851005 > 11_S_10_14_13_12 > -46.7194 > 6.72379e-05 > 1 > 11_S_10_14_13_12 $$$$ ZINC02851006 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.9206 0.6741 -1.0551 C 0 0 0 0 0 0 2.6609 1.2977 -0.4910 C 0 0 0 0 0 0 2.3609 1.1697 0.8802 C 0 0 0 0 0 0 1.1936 1.7572 1.4060 C 0 0 0 0 0 0 0.3097 2.4678 0.5660 C 0 0 0 0 0 0 0.6253 2.6110 -0.8052 C 0 0 0 0 0 0 1.7934 2.0248 -1.3311 C 0 0 0 0 0 0 -0.9234 3.0973 1.1420 C 0 0 0 0 0 0 -0.9424 3.5507 2.2846 O 0 0 0 0 0 0 -2.0076 3.0517 0.3585 N 0 0 0 0 0 0 -3.2448 3.7876 0.6047 C 0 0 2 0 0 0 -3.6142 3.4571 1.5754 H 0 0 0 0 0 0 -4.2983 3.4501 -0.4589 C 0 0 0 0 0 0 -2.9448 5.2659 0.6590 C 0 0 0 0 0 0 -2.2525 5.8910 -0.2992 N 0 0 0 0 0 0 -2.1742 7.2025 0.1024 N 0 0 0 0 0 0 -2.8280 7.2631 1.2650 C 0 0 0 0 0 0 -3.3560 6.0837 1.6524 N 0 0 0 0 0 0 -4.1436 5.7913 2.8418 C 0 0 0 0 0 0 -3.2755 5.4192 4.0265 C 0 0 0 0 0 0 -3.2246 6.1124 5.1738 C 0 0 0 0 0 0 -3.0184 8.7344 2.2204 S 0 0 0 0 0 0 -1.8504 9.8160 1.3245 C 0 0 0 0 0 0 -1.6516 11.1965 1.9501 C 0 0 0 0 0 0 -1.0773 12.0670 1.3011 O 0 0 0 0 0 0 -2.1221 11.3641 3.1958 N 0 0 0 0 0 0 -2.0756 12.5109 4.0165 C 0 0 0 0 0 0 -2.6405 12.4085 5.2244 N 0 0 0 0 0 0 -2.5075 13.6180 5.9025 C 0 0 0 0 0 0 -2.9739 13.9075 7.2028 C 0 0 0 0 0 0 -2.7786 15.1754 7.7858 C 0 0 0 0 0 0 -2.1066 16.1843 7.0698 C 0 0 0 0 0 0 -1.6295 15.9262 5.7706 C 0 0 0 0 0 0 -1.8297 14.6568 5.1975 C 0 0 0 0 0 0 -1.3414 14.0734 3.6094 S 0 0 0 0 0 0 3.7842 0.3968 -2.1007 H 0 0 0 0 0 0 4.7493 1.3797 -0.9916 H 0 0 0 0 0 0 4.1916 -0.2253 -0.5015 H 0 0 0 0 0 0 3.0264 0.6273 1.5365 H 0 0 0 0 0 0 0.9738 1.6635 2.4605 H 0 0 0 0 0 0 -0.0133 3.1878 -1.4590 H 0 0 0 0 0 0 2.0257 2.1456 -2.3796 H 0 0 0 0 0 0 -1.8802 2.6438 -0.5521 H 0 0 0 0 0 0 -4.5150 2.3819 -0.4796 H 0 0 0 0 0 0 -5.2330 3.9734 -0.2551 H 0 0 0 0 0 0 -3.9667 3.7489 -1.4543 H 0 0 0 0 0 0 -4.7564 6.6607 3.0832 H 0 0 0 0 0 0 -4.8440 4.9842 2.6306 H 0 0 0 0 0 0 -2.6614 4.5352 3.9200 H 0 0 0 0 0 0 -2.5819 5.7965 5.9831 H 0 0 0 0 0 0 -3.8173 7.0034 5.3234 H 0 0 0 0 0 0 -0.8766 9.3278 1.2710 H 0 0 0 0 0 0 -2.1981 9.9474 0.2991 H 0 0 0 0 0 0 -2.5836 10.5592 3.5919 H 0 0 0 0 0 0 -3.4884 13.1336 7.7505 H 0 0 0 0 0 0 -3.1448 15.3733 8.7837 H 0 0 0 0 0 0 -1.9573 17.1575 7.5190 H 0 0 0 0 0 0 -1.1121 16.6915 5.2104 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 46 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 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 35 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 M END > ZINC02851006 > 11_R_10_14_13_12 > -46.9691 > 0.000112598 > 1 > 11_R_10_14_13_12 $$$$ ZINC02851778 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -5.5390 0.7891 -2.0858 C 0 0 0 0 0 0 -5.9964 2.0541 -1.3433 C 0 0 0 0 0 0 -6.2376 1.8122 0.0750 N 0 0 0 0 0 0 -7.4010 1.6062 0.7388 C 0 0 0 0 0 0 -7.2425 1.4660 2.0576 N 0 0 0 0 0 0 -5.8896 1.5573 2.2794 N 0 0 0 0 0 0 -5.3388 1.7578 1.0810 C 0 0 0 0 0 0 -3.6079 1.9600 0.8015 S 0 0 0 0 0 0 -3.0055 1.7292 2.5112 C 0 0 0 0 0 0 -1.4866 1.8043 2.6690 C 0 0 0 0 0 0 -1.0060 1.8627 3.7979 O 0 0 0 0 0 0 -0.7631 1.7949 1.5400 N 0 0 0 0 0 0 0.6374 1.8505 1.3953 C 0 0 0 0 0 0 1.1485 1.8347 0.1667 N 0 0 0 0 0 0 2.5490 1.9031 0.1548 C 0 0 0 0 0 0 3.0861 1.9508 1.4269 C 0 0 0 0 0 0 1.8511 1.9397 2.6625 S 0 0 0 0 0 0 4.5258 1.9912 1.8256 C 0 0 0 0 0 0 3.2398 1.9105 -1.1403 C 0 0 0 0 0 0 4.3535 2.7503 -1.3616 C 0 0 0 0 0 0 5.0162 2.7480 -2.6050 C 0 0 0 0 0 0 4.5687 1.9049 -3.6399 C 0 0 0 0 0 0 3.4565 1.0674 -3.4309 C 0 0 0 0 0 0 2.7954 1.0723 -2.1867 C 0 0 0 0 0 0 -8.7590 1.6095 0.0903 C 0 0 0 0 0 0 -8.9129 0.4185 -0.8642 C 0 0 0 0 0 0 -8.5960 -0.7106 -0.4977 O 0 0 0 0 0 0 -9.4211 0.7017 -2.0790 N 0 0 0 0 0 0 -9.6180 -0.1604 -3.1924 C 0 0 0 0 0 0 -10.5106 0.2737 -4.1965 C 0 0 0 0 0 0 -10.7379 -0.5137 -5.3418 C 0 0 0 0 0 0 -10.0671 -1.7408 -5.4983 C 0 0 0 0 0 0 -9.1660 -2.1769 -4.5093 C 0 0 0 0 0 0 -8.9375 -1.3910 -3.3632 C 0 0 0 0 0 0 -5.3844 0.9949 -3.1452 H 0 0 0 0 0 0 -4.5982 0.4109 -1.6849 H 0 0 0 0 0 0 -6.2729 -0.0135 -2.0112 H 0 0 0 0 0 0 -6.9003 2.4534 -1.8011 H 0 0 0 0 0 0 -5.2416 2.8357 -1.4385 H 0 0 0 0 0 0 -3.3365 0.7584 2.8822 H 0 0 0 0 0 0 -3.4551 2.4865 3.1547 H 0 0 0 0 0 0 -1.2927 1.7561 0.6828 H 0 0 0 0 0 0 4.8966 3.0160 1.8357 H 0 0 0 0 0 0 4.6671 1.5747 2.8233 H 0 0 0 0 0 0 5.1406 1.4111 1.1369 H 0 0 0 0 0 0 4.6967 3.4093 -0.5783 H 0 0 0 0 0 0 5.8660 3.3957 -2.7652 H 0 0 0 0 0 0 5.0758 1.9028 -4.5941 H 0 0 0 0 0 0 3.1089 0.4211 -4.2237 H 0 0 0 0 0 0 1.9425 0.4276 -2.0304 H 0 0 0 0 0 0 -9.5244 1.5352 0.8634 H 0 0 0 0 0 0 -8.9081 2.5590 -0.4226 H 0 0 0 0 0 0 -9.7426 1.6467 -2.2099 H 0 0 0 0 0 0 -11.0375 1.2114 -4.0971 H 0 0 0 0 0 0 -11.4285 -0.1771 -6.1014 H 0 0 0 0 0 0 -10.2416 -2.3467 -6.3761 H 0 0 0 0 0 0 -8.6463 -3.1166 -4.6276 H 0 0 0 0 0 0 -8.2304 -1.7532 -2.6318 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 38 1 0 0 0 2 39 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 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 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 15 19 1 0 0 0 16 17 1 0 0 0 16 18 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 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC02851778 > -3.64499 > 0.00011081 > 1 $$$$ ZINC02852430 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -13.8291 -1.9413 7.9147 C 0 0 0 0 0 0 -12.6975 -1.7457 8.9346 C 0 0 0 0 0 0 -12.7841 -2.7631 10.0820 C 0 0 0 0 0 0 -11.3308 -1.7767 8.2639 C 0 0 0 0 0 0 -10.5004 -0.6379 8.2956 C 0 0 0 0 0 0 -9.2361 -0.6634 7.6767 C 0 0 0 0 0 0 -8.7774 -1.8204 7.0169 C 0 0 0 0 0 0 -9.6133 -2.9640 6.9859 C 0 0 0 0 0 0 -10.8781 -2.9391 7.6048 C 0 0 0 0 0 0 -7.5284 -1.7555 6.4398 O 0 0 0 0 0 0 -7.0360 -2.9168 5.7703 C 0 0 0 0 0 0 -5.6405 -2.6346 5.2089 C 0 0 0 0 0 0 -5.0803 -3.4865 4.5221 O 0 0 0 0 0 0 -5.1212 -1.4314 5.5065 N 0 0 0 0 0 0 -3.8720 -0.8660 5.1387 C 0 0 0 0 0 0 -2.7506 -1.6412 4.7503 C 0 0 0 0 0 0 -1.5357 -1.0129 4.4115 C 0 0 0 0 0 0 -1.4366 0.3894 4.4651 C 0 0 0 0 0 0 -2.5379 1.1693 4.8646 C 0 0 0 0 0 0 -3.7517 0.5399 5.2052 C 0 0 0 0 0 0 0.1004 1.1862 4.0055 S 0 0 0 0 0 0 1.2095 0.2870 4.3496 O 0 0 0 0 0 0 0.0761 2.5825 4.4639 O 0 0 0 0 0 0 0.0077 1.2083 2.2945 N 0 0 2 0 0 0 -0.9949 2.0544 1.6452 C 0 0 0 0 0 0 -0.7151 2.1697 0.1413 C 0 0 0 0 0 0 -1.7530 3.0258 -0.5581 C 0 0 0 0 0 0 -2.8776 2.4265 -1.1644 C 0 0 0 0 0 0 -3.8438 3.2251 -1.8067 C 0 0 0 0 0 0 -3.6901 4.6245 -1.8443 C 0 0 0 0 0 0 -2.5696 5.2256 -1.2391 C 0 0 0 0 0 0 -1.6027 4.4280 -0.5968 C 0 0 0 0 0 0 -13.7767 -2.9186 7.4347 H 0 0 0 0 0 0 -14.8062 -1.8598 8.3914 H 0 0 0 0 0 0 -13.7817 -1.1843 7.1312 H 0 0 0 0 0 0 -12.8294 -0.7555 9.3738 H 0 0 0 0 0 0 -12.0025 -2.5835 10.8210 H 0 0 0 0 0 0 -13.7434 -2.6956 10.5956 H 0 0 0 0 0 0 -12.6726 -3.7868 9.7243 H 0 0 0 0 0 0 -10.8270 0.2627 8.7949 H 0 0 0 0 0 0 -8.6111 0.2167 7.7096 H 0 0 0 0 0 0 -9.3114 -3.8760 6.4944 H 0 0 0 0 0 0 -11.5015 -3.8205 7.5711 H 0 0 0 0 0 0 -7.6930 -3.1936 4.9444 H 0 0 0 0 0 0 -6.9679 -3.7604 6.4589 H 0 0 0 0 0 0 -5.7612 -0.8453 6.0247 H 0 0 0 0 0 0 -2.7968 -2.7198 4.7140 H 0 0 0 0 0 0 -0.6774 -1.5996 4.1177 H 0 0 0 0 0 0 -2.4439 2.2450 4.9066 H 0 0 0 0 0 0 -4.5905 1.1492 5.5102 H 0 0 0 0 0 0 0.0855 0.2668 1.9159 H 0 0 0 0 0 0 -0.9783 3.0459 2.1016 H 0 0 0 0 0 0 -1.9882 1.6386 1.8190 H 0 0 0 0 0 0 -0.6972 1.1821 -0.3212 H 0 0 0 0 0 0 0.2722 2.6040 -0.0241 H 0 0 0 0 0 0 -3.0051 1.3537 -1.1403 H 0 0 0 0 0 0 -4.7034 2.7642 -2.2715 H 0 0 0 0 0 0 -4.4312 5.2368 -2.3376 H 0 0 0 0 0 0 -2.4513 6.2992 -1.2674 H 0 0 0 0 0 0 -0.7465 4.8972 -0.1328 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 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 46 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 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 50 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 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 M END > ZINC02852430 > -5.85064 > 6.35578e-05 > 1 > 24_S_21_25_51 $$$$ ZINC02854964 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 16.2193 10.1280 3.0617 C 0 0 0 0 0 0 15.5483 8.9501 2.3465 C 0 0 0 0 0 0 14.0166 8.9913 2.4601 C 0 0 0 0 0 0 13.3362 7.8114 1.7408 C 0 0 0 0 0 0 11.8120 7.8094 1.8967 C 0 0 0 0 0 0 11.2110 8.8700 2.0518 O 0 0 0 0 0 0 11.2197 6.6048 1.8247 N 0 0 0 0 0 0 9.8414 6.2795 1.9465 C 0 0 0 0 0 0 8.9095 7.0843 2.6438 C 0 0 0 0 0 0 7.5626 6.6859 2.7473 C 0 0 0 0 0 0 7.1201 5.4852 2.1535 C 0 0 0 0 0 0 8.0571 4.6670 1.4810 C 0 0 0 0 0 0 9.4058 5.0624 1.3810 C 0 0 0 0 0 0 5.6813 5.0753 2.2842 C 0 0 0 0 0 0 5.0566 5.3185 3.3139 O 0 0 0 0 0 0 5.1687 4.4980 1.1838 N 0 0 0 0 0 0 3.8702 3.9651 0.9577 C 0 0 0 0 0 0 3.7117 3.1096 -0.1560 C 0 0 0 0 0 0 2.4546 2.5463 -0.4522 C 0 0 0 0 0 0 1.3469 2.8452 0.3617 C 0 0 0 0 0 0 1.4844 3.7087 1.4641 C 0 0 0 0 0 0 2.7423 4.2695 1.7616 C 0 0 0 0 0 0 -0.2419 2.1043 -0.0115 S 0 0 0 0 0 0 -0.3954 2.0045 -1.4697 O 0 0 0 0 0 0 -1.2876 2.6966 0.8351 O 0 0 0 0 0 0 -0.0639 0.4731 0.5155 N 0 0 0 0 0 0 0.4233 -0.0029 1.6751 C 0 0 0 0 0 0 1.0198 -1.2811 1.6917 C 0 0 0 0 0 0 1.5497 -1.8051 2.8866 C 0 0 0 0 0 0 1.4802 -1.0580 4.0796 C 0 0 0 0 0 0 0.8747 0.2143 4.0699 C 0 0 0 0 0 0 0.3447 0.7370 2.8751 C 0 0 0 0 0 0 2.0515 -1.6175 5.3660 C 0 0 0 0 0 0 15.8946 11.0811 2.6426 H 0 0 0 0 0 0 15.9808 10.1324 4.1258 H 0 0 0 0 0 0 17.3041 10.0763 2.9653 H 0 0 0 0 0 0 15.9244 8.0158 2.7652 H 0 0 0 0 0 0 15.8389 8.9569 1.2951 H 0 0 0 0 0 0 13.6484 9.9314 2.0450 H 0 0 0 0 0 0 13.7272 8.9913 3.5124 H 0 0 0 0 0 0 13.7378 6.8738 2.1265 H 0 0 0 0 0 0 13.5683 7.8440 0.6760 H 0 0 0 0 0 0 11.8329 5.8360 1.6104 H 0 0 0 0 0 0 9.2086 8.0078 3.1181 H 0 0 0 0 0 0 6.8632 7.3090 3.2878 H 0 0 0 0 0 0 7.7559 3.7226 1.0519 H 0 0 0 0 0 0 10.1033 4.4202 0.8631 H 0 0 0 0 0 0 5.8277 4.4010 0.4295 H 0 0 0 0 0 0 4.5525 2.8705 -0.7908 H 0 0 0 0 0 0 2.3284 1.8869 -1.2986 H 0 0 0 0 0 0 0.6244 3.9382 2.0764 H 0 0 0 0 0 0 2.8100 4.9360 2.6085 H 0 0 0 0 0 0 -0.1628 -0.1878 -0.2364 H 0 0 0 0 0 0 1.0843 -1.8699 0.7885 H 0 0 0 0 0 0 2.0089 -2.7831 2.8823 H 0 0 0 0 0 0 0.8081 0.7944 4.9791 H 0 0 0 0 0 0 -0.1329 1.7052 2.8989 H 0 0 0 0 0 0 2.0476 -2.7078 5.3554 H 0 0 0 0 0 0 3.0789 -1.2783 5.5004 H 0 0 0 0 0 0 1.4662 -1.2887 6.2254 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 41 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 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 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 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 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC02854964 > -6.02524 > 0.000106781 > 1 $$$$ ZINC02856949 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.4890 2.1131 2.1993 C 0 0 0 0 0 0 0.6566 3.0781 3.0628 C 0 0 0 0 0 0 1.3351 4.4615 3.1095 C 0 0 0 0 0 0 -0.8230 3.1597 2.6024 C 0 0 1 0 0 0 -0.8319 3.5571 1.5881 H 0 0 0 0 0 0 -1.5334 1.8242 2.6159 C 0 0 0 0 0 0 -1.6732 1.1034 3.7330 N 0 0 0 0 0 0 -2.3709 -0.0188 3.3592 N 0 0 0 0 0 0 -2.6142 0.1248 2.0540 C 0 0 0 0 0 0 -2.1152 1.2645 1.5320 N 0 0 0 0 0 0 -2.2011 1.7610 0.1650 C 0 0 0 0 0 0 -0.9167 1.5454 -0.6089 C 0 0 0 0 0 0 -0.2036 2.5273 -1.1810 C 0 0 0 0 0 0 -3.4864 -1.0571 1.0752 S 0 0 0 0 0 0 -3.9266 -2.2557 2.3821 C 0 0 0 0 0 0 -4.7508 -3.4510 1.9034 C 0 0 0 0 0 0 -4.9102 -4.4045 2.6612 O 0 0 0 0 0 0 -5.2593 -3.3732 0.6638 N 0 0 0 0 0 0 -6.0531 -4.3103 -0.0309 C 0 0 0 0 0 0 -6.4147 -3.9851 -1.2767 N 0 0 0 0 0 0 -7.1902 -5.0083 -1.8168 C 0 0 0 0 0 0 -7.7600 -5.0384 -3.1078 C 0 0 0 0 0 0 -8.5297 -6.1352 -3.5436 C 0 0 0 0 0 0 -8.7437 -7.2310 -2.6860 C 0 0 0 0 0 0 -8.1886 -7.2307 -1.3922 C 0 0 0 0 0 0 -7.4215 -6.1304 -0.9666 C 0 0 0 0 0 0 -6.6221 -5.8748 0.5815 S 0 0 0 0 0 0 -1.5754 4.1014 3.4280 N 0 0 0 0 0 0 -2.8740 4.3941 3.2954 C 0 0 0 0 0 0 -3.5355 4.0885 2.3051 O 0 0 0 0 0 0 -3.4584 5.2187 4.4036 C 0 0 0 0 0 0 -3.0763 5.0039 5.7489 C 0 0 0 0 0 0 -3.6430 5.7779 6.7810 C 0 0 0 0 0 0 -4.6009 6.7644 6.4780 C 0 0 0 0 0 0 -4.9997 6.9710 5.1436 C 0 0 0 0 0 0 -4.4342 6.1964 4.1115 C 0 0 0 0 0 0 1.5319 2.4427 1.1612 H 0 0 0 0 0 0 2.5137 2.0427 2.5654 H 0 0 0 0 0 0 1.0775 1.1031 2.2117 H 0 0 0 0 0 0 0.6651 2.6785 4.0788 H 0 0 0 0 0 0 0.8462 5.1364 3.8121 H 0 0 0 0 0 0 2.3757 4.3770 3.4249 H 0 0 0 0 0 0 1.3261 4.9398 2.1294 H 0 0 0 0 0 0 -2.4705 2.8173 0.1865 H 0 0 0 0 0 0 -3.0164 1.2610 -0.3571 H 0 0 0 0 0 0 -0.5757 0.5227 -0.6955 H 0 0 0 0 0 0 -0.5149 3.5604 -1.1201 H 0 0 0 0 0 0 0.7056 2.3100 -1.7233 H 0 0 0 0 0 0 -3.0134 -2.6327 2.8443 H 0 0 0 0 0 0 -4.4924 -1.7459 3.1628 H 0 0 0 0 0 0 -5.0305 -2.5311 0.1574 H 0 0 0 0 0 0 -7.5955 -4.1979 -3.7639 H 0 0 0 0 0 0 -8.9562 -6.1350 -4.5371 H 0 0 0 0 0 0 -9.3353 -8.0726 -3.0221 H 0 0 0 0 0 0 -8.3454 -8.0650 -0.7240 H 0 0 0 0 0 0 -1.1260 4.4314 4.2646 H 0 0 0 0 0 0 -2.3623 4.2331 6.0021 H 0 0 0 0 0 0 -3.3505 5.6082 7.8073 H 0 0 0 0 0 0 -5.0386 7.3548 7.2701 H 0 0 0 0 0 0 -5.7437 7.7192 4.9110 H 0 0 0 0 0 0 -4.7500 6.3517 3.0890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 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 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 51 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 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02856949 > 4_S_28_6_2_5 > -40.5242 > 9.77947e-05 > 1 > 4_S_28_6_2_5 $$$$ ZINC02856950 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.7506 1.4078 -8.6649 C 0 0 0 0 0 0 1.9004 1.6905 -7.1569 C 0 0 0 0 0 0 1.5111 3.1488 -6.8542 C 0 0 0 0 0 0 1.1177 0.6744 -6.2834 C 0 0 2 0 0 0 0.0606 0.7753 -6.5266 H 0 0 0 0 0 0 1.3052 0.8863 -4.7974 C 0 0 0 0 0 0 2.5068 0.8218 -4.2151 N 0 0 0 0 0 0 2.2789 1.0495 -2.8802 N 0 0 0 0 0 0 0.9587 1.2114 -2.7613 C 0 0 0 0 0 0 0.2936 1.1165 -3.9314 N 0 0 0 0 0 0 -1.1378 1.2186 -4.1828 C 0 0 0 0 0 0 -1.5288 2.5666 -4.7529 C 0 0 0 0 0 0 -2.1544 2.7394 -5.9271 C 0 0 0 0 0 0 0.1366 1.5388 -1.2339 S 0 0 0 0 0 0 1.5694 1.4545 -0.1033 C 0 0 0 0 0 0 1.2328 1.6620 1.3734 C 0 0 0 0 0 0 2.1491 1.8317 2.1736 O 0 0 0 0 0 0 -0.0681 1.6387 1.7028 N 0 0 0 0 0 0 -0.6659 1.7942 2.9715 C 0 0 0 0 0 0 -2.0015 1.7445 3.0164 N 0 0 0 0 0 0 -2.4282 1.9118 4.3318 C 0 0 0 0 0 0 -3.7642 1.9199 4.7868 C 0 0 0 0 0 0 -4.0728 2.0990 6.1500 C 0 0 0 0 0 0 -3.0390 2.2751 7.0893 C 0 0 0 0 0 0 -1.6961 2.2718 6.6664 C 0 0 0 0 0 0 -1.3986 2.0920 5.3028 C 0 0 0 0 0 0 0.1746 2.0464 4.5130 S 0 0 0 0 0 0 1.4947 -0.6977 -6.6146 N 0 0 0 0 0 0 1.0088 -1.8033 -6.0391 C 0 0 0 0 0 0 0.0044 -1.8075 -5.3299 O 0 0 0 0 0 0 1.7187 -3.0745 -6.3992 C 0 0 0 0 0 0 3.1252 -3.1042 -6.5499 C 0 0 0 0 0 0 3.7798 -4.3086 -6.8761 C 0 0 0 0 0 0 3.0361 -5.4922 -7.0449 C 0 0 0 0 0 0 1.6382 -5.4741 -6.8782 C 0 0 0 0 0 0 0.9834 -4.2704 -6.5508 C 0 0 0 0 0 0 0.7054 1.4517 -8.9736 H 0 0 0 0 0 0 2.2997 2.1405 -9.2573 H 0 0 0 0 0 0 2.1364 0.4263 -8.9401 H 0 0 0 0 0 0 2.9595 1.5901 -6.9120 H 0 0 0 0 0 0 1.6829 3.4036 -5.8077 H 0 0 0 0 0 0 2.1012 3.8449 -7.4511 H 0 0 0 0 0 0 0.4599 3.3350 -7.0742 H 0 0 0 0 0 0 -1.4403 0.4108 -4.8498 H 0 0 0 0 0 0 -1.6864 1.0543 -3.2557 H 0 0 0 0 0 0 -1.2803 3.4309 -4.1521 H 0 0 0 0 0 0 -2.4232 1.9001 -6.5526 H 0 0 0 0 0 0 -2.4098 3.7284 -6.2800 H 0 0 0 0 0 0 2.0530 0.4824 -0.2064 H 0 0 0 0 0 0 2.3016 2.2078 -0.3966 H 0 0 0 0 0 0 -0.7043 1.5023 0.9318 H 0 0 0 0 0 0 -4.5554 1.7846 4.0661 H 0 0 0 0 0 0 -5.1041 2.1011 6.4745 H 0 0 0 0 0 0 -3.2776 2.4123 8.1359 H 0 0 0 0 0 0 -0.8933 2.4055 7.3769 H 0 0 0 0 0 0 2.3010 -0.8176 -7.2031 H 0 0 0 0 0 0 3.7141 -2.2108 -6.3978 H 0 0 0 0 0 0 4.8546 -4.3271 -6.9871 H 0 0 0 0 0 0 3.5388 -6.4165 -7.2908 H 0 0 0 0 0 0 1.0676 -6.3841 -6.9954 H 0 0 0 0 0 0 -0.0893 -4.2625 -6.4144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 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 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 51 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 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02856950 > 4_R_28_6_2_5 > -40.5242 > 6.28866e-05 > 1 > 4_R_28_6_2_5 $$$$ ZINC02857112 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -0.4358 2.4329 -2.6681 C 0 0 0 0 0 0 -1.4965 2.1519 -1.5884 C 0 0 0 0 0 0 -2.7770 1.6297 -2.2627 C 0 0 0 0 0 0 -1.8299 3.4363 -0.8068 C 0 0 0 0 0 0 -1.0100 1.0858 -0.6929 N 0 0 1 0 0 0 0.1732 1.2648 0.5559 S 0 0 0 0 0 0 0.5445 -0.0983 0.9591 O 0 0 0 0 0 0 1.1910 2.2233 0.1015 O 0 0 0 0 0 0 -0.7590 1.9823 1.9075 C 0 0 0 0 0 0 -0.3925 3.2379 2.4296 C 0 0 0 0 0 0 -1.1447 3.8031 3.4786 C 0 0 0 0 0 0 -2.2587 3.1120 4.0024 C 0 0 0 0 0 0 -2.6180 1.8523 3.4760 C 0 0 0 0 0 0 -1.8678 1.2864 2.4260 C 0 0 0 0 0 0 -3.0604 3.7158 5.1400 C 0 0 0 0 0 0 -2.5012 3.3057 6.5143 C 0 0 0 0 0 0 -3.2751 3.9085 7.6893 C 0 0 0 0 0 0 -4.3422 4.4848 7.4903 O 0 0 0 0 0 0 -2.7123 3.7387 8.8986 N 0 0 0 0 0 0 -3.1640 4.1749 10.1748 C 0 0 0 0 0 0 -2.5873 3.5639 11.3077 C 0 0 0 0 0 0 -2.9673 3.9517 12.6072 C 0 0 0 0 0 0 -3.9320 4.9706 12.7981 C 0 0 0 0 0 0 -4.4973 5.5865 11.6655 C 0 0 0 0 0 0 -4.1197 5.2006 10.3654 C 0 0 0 0 0 0 -4.3629 5.4151 14.0285 O 0 0 0 0 0 0 -3.8265 4.8045 15.1959 C 0 0 0 0 0 0 -4.3921 5.4038 16.4714 C 0 0 0 0 0 0 -4.8711 6.7315 16.4913 C 0 0 0 0 0 0 -5.3768 7.2861 17.6835 C 0 0 0 0 0 0 -5.4003 6.5178 18.8635 C 0 0 0 0 0 0 -4.9160 5.1955 18.8511 C 0 0 0 0 0 0 -4.4106 4.6411 17.6585 C 0 0 0 0 0 0 -0.1630 1.5242 -3.2062 H 0 0 0 0 0 0 -0.7983 3.1524 -3.4030 H 0 0 0 0 0 0 0.4799 2.8454 -2.2451 H 0 0 0 0 0 0 -3.5576 1.4116 -1.5327 H 0 0 0 0 0 0 -3.1835 2.3627 -2.9610 H 0 0 0 0 0 0 -2.5879 0.7164 -2.8290 H 0 0 0 0 0 0 -0.9396 3.8834 -0.3642 H 0 0 0 0 0 0 -2.2635 4.1917 -1.4632 H 0 0 0 0 0 0 -2.5492 3.2522 -0.0080 H 0 0 0 0 0 0 -1.6512 0.3161 -0.5159 H 0 0 0 0 0 0 0.4603 3.7596 2.0195 H 0 0 0 0 0 0 -0.8626 4.7669 3.8785 H 0 0 0 0 0 0 -3.4665 1.3162 3.8771 H 0 0 0 0 0 0 -2.1285 0.3210 2.0186 H 0 0 0 0 0 0 -3.0616 4.8029 5.0430 H 0 0 0 0 0 0 -4.1025 3.4046 5.0484 H 0 0 0 0 0 0 -2.5216 2.2197 6.6092 H 0 0 0 0 0 0 -1.4577 3.6141 6.5873 H 0 0 0 0 0 0 -1.8698 3.1874 8.9047 H 0 0 0 0 0 0 -1.8492 2.7838 11.1934 H 0 0 0 0 0 0 -2.5018 3.4510 13.4417 H 0 0 0 0 0 0 -5.2309 6.3684 11.7960 H 0 0 0 0 0 0 -4.5749 5.7139 9.5320 H 0 0 0 0 0 0 -4.0454 3.7354 15.1849 H 0 0 0 0 0 0 -2.7430 4.9292 15.2208 H 0 0 0 0 0 0 -4.8534 7.3272 15.5897 H 0 0 0 0 0 0 -5.7459 8.3015 17.6914 H 0 0 0 0 0 0 -5.7885 6.9434 19.7777 H 0 0 0 0 0 0 -4.9318 4.6066 19.7568 H 0 0 0 0 0 0 -4.0383 3.6270 17.6572 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 5 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 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 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 M END > ZINC02857112 > 0.0614322 > 7.39097e-05 > 1 > 5_S_6_2_43 $$$$ ZINC02857254 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.1337 5.3191 -2.7176 C 0 0 0 0 0 0 -1.0190 4.3133 -2.6343 C 0 0 0 0 0 0 -0.8666 3.3484 -1.4513 C 0 0 0 0 0 0 -1.9862 2.4095 -1.4159 N 0 0 1 0 0 0 -1.9597 1.1015 -0.3070 S 0 0 0 0 0 0 -3.1648 0.3050 -0.5733 O 0 0 0 0 0 0 -0.6180 0.5045 -0.3643 O 0 0 0 0 0 0 -2.1673 1.9233 1.2715 C 0 0 0 0 0 0 -1.0377 2.2584 2.0408 C 0 0 0 0 0 0 -1.2015 2.9139 3.2780 C 0 0 0 0 0 0 -2.4999 3.2351 3.7518 C 0 0 0 0 0 0 -3.6207 2.8874 2.9684 C 0 0 0 0 0 0 -3.4604 2.2330 1.7309 C 0 0 0 0 0 0 -2.7527 3.8720 4.9460 O 0 0 0 0 0 0 -1.6388 4.2613 5.7516 C 0 0 0 0 0 0 -2.1330 4.9628 7.0194 C 0 0 0 0 0 0 -1.3107 5.4130 7.8136 O 0 0 0 0 0 0 -3.4670 5.0230 7.1728 N 0 0 0 0 0 0 -4.2500 5.5863 8.2168 C 0 0 0 0 0 0 -5.6255 5.2747 8.2295 C 0 0 0 0 0 0 -6.4742 5.8005 9.2228 C 0 0 0 0 0 0 -5.9593 6.6584 10.2248 C 0 0 0 0 0 0 -4.5876 6.9741 10.2043 C 0 0 0 0 0 0 -3.7367 6.4495 9.2131 C 0 0 0 0 0 0 -6.7119 7.2182 11.2335 O 0 0 0 0 0 0 -8.1015 6.9193 11.2883 C 0 0 0 0 0 0 -8.7893 7.5931 12.4626 C 0 0 0 0 0 0 -10.1719 7.8688 12.4041 C 0 0 0 0 0 0 -10.8218 8.4762 13.4966 C 0 0 0 0 0 0 -10.0929 8.8056 14.6557 C 0 0 0 0 0 0 -8.7145 8.5250 14.7226 C 0 0 0 0 0 0 -8.0650 7.9175 13.6300 C 0 0 0 0 0 0 0.1906 5.9327 -1.8181 H 0 0 0 0 0 0 1.0912 4.8115 -2.8393 H 0 0 0 0 0 0 0.0044 5.9886 -3.5684 H 0 0 0 0 0 0 -1.0660 3.7456 -3.5653 H 0 0 0 0 0 0 -1.9616 4.8563 -2.5551 H 0 0 0 0 0 0 -0.8231 3.8970 -0.5097 H 0 0 0 0 0 0 0.0651 2.7862 -1.5404 H 0 0 0 0 0 0 -2.9105 2.8320 -1.4667 H 0 0 0 0 0 0 -0.0516 2.0074 1.6766 H 0 0 0 0 0 0 -0.3134 3.1542 3.8429 H 0 0 0 0 0 0 -4.6144 3.1221 3.3214 H 0 0 0 0 0 0 -4.3195 1.9605 1.1350 H 0 0 0 0 0 0 -1.0526 3.3897 6.0467 H 0 0 0 0 0 0 -0.9898 4.9486 5.2068 H 0 0 0 0 0 0 -3.9675 4.5612 6.4274 H 0 0 0 0 0 0 -6.0453 4.6225 7.4779 H 0 0 0 0 0 0 -7.5178 5.5291 9.1927 H 0 0 0 0 0 0 -4.1820 7.6306 10.9600 H 0 0 0 0 0 0 -2.6955 6.7322 9.2397 H 0 0 0 0 0 0 -8.5841 7.2466 10.3659 H 0 0 0 0 0 0 -8.2507 5.8430 11.3865 H 0 0 0 0 0 0 -10.7382 7.6163 11.5194 H 0 0 0 0 0 0 -11.8799 8.6890 13.4461 H 0 0 0 0 0 0 -10.5906 9.2717 15.4939 H 0 0 0 0 0 0 -8.1539 8.7747 15.6118 H 0 0 0 0 0 0 -7.0076 7.7021 13.6884 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 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 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 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 15 16 1 0 0 0 15 45 1 0 0 0 15 46 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 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02857254 > 1.83985 > 0.000146199 > 1 > 4_S_5_3_40 $$$$ ZINC02859012 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -6.8963 0.1757 1.9507 C 0 0 0 0 0 0 -6.2595 -0.6945 1.0262 O 0 0 0 0 0 0 -4.9173 -0.9517 1.1932 C 0 0 0 0 0 0 -4.3262 -1.8538 0.2837 C 0 0 0 0 0 0 -2.9576 -2.1758 0.3739 C 0 0 0 0 0 0 -2.1721 -1.5892 1.3825 C 0 0 0 0 0 0 -2.7440 -0.6880 2.3002 C 0 0 0 0 0 0 -4.1136 -0.3689 2.2069 C 0 0 0 0 0 0 -0.4252 -1.9698 1.4714 S 0 0 0 0 0 0 -0.2273 -3.3632 1.0415 O 0 0 0 0 0 0 0.0983 -1.4861 2.7568 O 0 0 0 0 0 0 0.2863 -0.9569 0.2362 N 0 0 0 0 0 0 1.0642 -1.6758 -0.7783 C 0 0 0 0 0 0 1.5670 -0.8834 -1.9820 C 0 0 0 0 0 0 0.6641 -0.1801 -2.8080 C 0 0 0 0 0 0 1.1367 0.5511 -3.9152 C 0 0 0 0 0 0 2.5138 0.5737 -4.2091 C 0 0 0 0 0 0 3.4173 -0.1390 -3.3978 C 0 0 0 0 0 0 2.9442 -0.8689 -2.2904 C 0 0 0 0 0 0 0.3107 0.3965 0.3257 C 0 0 0 0 0 0 -0.8900 1.0861 0.0350 C 0 0 0 0 0 0 -0.9612 2.4884 0.0939 C 0 0 0 0 0 0 0.1774 3.2314 0.4420 C 0 0 0 0 0 0 1.3861 2.5668 0.7147 C 0 0 0 0 0 0 1.4791 1.1550 0.6492 C 0 0 0 0 0 0 2.8172 0.5224 0.9339 C 0 0 0 0 0 0 2.9341 -0.4422 1.6856 O 0 0 0 0 0 0 3.8269 1.0777 0.2415 N 0 0 0 0 0 0 5.2008 0.7220 0.2081 C 0 0 0 0 0 0 5.8471 -0.0071 1.2335 C 0 0 0 0 0 0 7.2180 -0.3150 1.1326 C 0 0 0 0 0 0 7.9717 0.1050 0.0108 C 0 0 0 0 0 0 7.3233 0.8435 -1.0040 C 0 0 0 0 0 0 5.9530 1.1524 -0.9042 C 0 0 0 0 0 0 9.4243 -0.2076 -0.1275 C 0 0 0 0 0 0 10.1067 0.1464 -1.0907 O 0 0 0 0 0 0 9.9128 -0.9152 0.9068 O 0 0 0 0 0 0 11.2799 -1.2863 0.9085 C 0 0 0 0 0 0 -6.8326 -0.2087 2.9696 H 0 0 0 0 0 0 -6.4682 1.1783 1.9143 H 0 0 0 0 0 0 -7.9528 0.2597 1.6963 H 0 0 0 0 0 0 -4.9325 -2.3035 -0.4893 H 0 0 0 0 0 0 -2.5042 -2.8667 -0.3219 H 0 0 0 0 0 0 -2.1250 -0.2423 3.0659 H 0 0 0 0 0 0 -4.5213 0.3266 2.9244 H 0 0 0 0 0 0 1.9019 -2.1617 -0.2746 H 0 0 0 0 0 0 0.4516 -2.4843 -1.1781 H 0 0 0 0 0 0 -0.3931 -0.1952 -2.5864 H 0 0 0 0 0 0 0.4415 1.0923 -4.5406 H 0 0 0 0 0 0 2.8755 1.1311 -5.0611 H 0 0 0 0 0 0 4.4738 -0.1306 -3.6252 H 0 0 0 0 0 0 3.6464 -1.4100 -1.6708 H 0 0 0 0 0 0 -1.7760 0.5395 -0.2507 H 0 0 0 0 0 0 -1.8910 2.9919 -0.1275 H 0 0 0 0 0 0 0.1252 4.3096 0.4980 H 0 0 0 0 0 0 2.2508 3.1542 0.9892 H 0 0 0 0 0 0 3.5302 1.7742 -0.4224 H 0 0 0 0 0 0 5.3119 -0.3389 2.1114 H 0 0 0 0 0 0 7.6794 -0.8778 1.9312 H 0 0 0 0 0 0 7.8795 1.1772 -1.8691 H 0 0 0 0 0 0 5.4842 1.7155 -1.6983 H 0 0 0 0 0 0 11.5137 -1.9111 0.0455 H 0 0 0 0 0 0 11.9218 -0.4047 0.8841 H 0 0 0 0 0 0 11.5106 -1.8514 1.8113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 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 20 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 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 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC02859012 > 27.09 > 0.000100062 > 1 $$$$ ZINC02859572 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -10.3435 -2.9761 -3.5193 C 0 0 0 0 0 0 -9.9629 -3.5830 -2.1766 C 0 0 0 0 0 0 -10.1007 -4.9788 -2.0112 C 0 0 0 0 0 0 -9.7654 -5.5939 -0.7914 C 0 0 0 0 0 0 -9.2821 -4.8177 0.2759 C 0 0 0 0 0 0 -9.1407 -3.4262 0.1222 C 0 0 0 0 0 0 -9.4850 -2.7912 -1.0947 C 0 0 0 0 0 0 -9.3030 -1.3025 -1.2084 C 0 0 0 0 0 0 -8.7813 -0.7756 -2.1900 O 0 0 0 0 0 0 -9.7931 -0.5995 -0.1801 N 0 0 0 0 0 0 -9.5192 0.8118 0.0733 C 0 0 1 0 0 0 -9.8983 1.3695 -0.7832 H 0 0 0 0 0 0 -10.2659 1.2991 1.3231 C 0 0 0 0 0 0 -8.0276 1.0134 0.1793 C 0 0 0 0 0 0 -7.2887 0.4102 1.1147 N 0 0 0 0 0 0 -5.9956 0.8022 0.8660 N 0 0 0 0 0 0 -6.0572 1.5970 -0.2055 C 0 0 0 0 0 0 -7.3103 1.7749 -0.6732 N 0 0 0 0 0 0 -7.7712 2.5559 -1.8112 C 0 0 0 0 0 0 -4.6530 2.3579 -0.9571 S 0 0 0 0 0 0 -3.3488 1.7475 0.1696 C 0 0 0 0 0 0 -1.9324 2.2065 -0.1782 C 0 0 0 0 0 0 -1.0167 1.9476 0.5979 O 0 0 0 0 0 0 -1.7804 2.8571 -1.3449 N 0 0 0 0 0 0 -0.6076 3.3917 -1.9417 C 0 0 0 0 0 0 -0.6427 3.6291 -3.3312 C 0 0 0 0 0 0 0.4751 4.1727 -3.9895 C 0 0 0 0 0 0 1.6359 4.4942 -3.2616 C 0 0 0 0 0 0 1.6864 4.2790 -1.8635 C 0 0 0 0 0 0 0.5578 3.7298 -1.2126 C 0 0 0 0 0 0 2.8957 4.6198 -1.0595 C 0 0 0 0 0 0 2.9603 4.4920 0.1639 O 0 0 0 0 0 0 3.9166 5.0833 -1.8178 O 0 0 0 0 0 0 5.1498 5.4684 -1.2248 C 0 0 0 0 0 0 6.1168 4.2753 -1.2303 C 0 0 0 0 0 0 5.7007 6.6565 -2.0228 C 0 0 0 0 0 0 -9.4538 -2.6166 -4.0375 H 0 0 0 0 0 0 -10.8327 -3.7059 -4.1647 H 0 0 0 0 0 0 -11.0293 -2.1387 -3.3889 H 0 0 0 0 0 0 -10.4630 -5.5906 -2.8249 H 0 0 0 0 0 0 -9.8707 -6.6633 -0.6784 H 0 0 0 0 0 0 -9.0097 -5.2904 1.2086 H 0 0 0 0 0 0 -8.7422 -2.8475 0.9444 H 0 0 0 0 0 0 -10.2026 -1.1369 0.5658 H 0 0 0 0 0 0 -10.0810 2.3602 1.4931 H 0 0 0 0 0 0 -11.3427 1.1631 1.2216 H 0 0 0 0 0 0 -9.9394 0.7638 2.2157 H 0 0 0 0 0 0 -8.1516 1.8852 -2.5825 H 0 0 0 0 0 0 -8.5652 3.2336 -1.4982 H 0 0 0 0 0 0 -6.9635 3.1499 -2.2367 H 0 0 0 0 0 0 -3.3578 0.6569 0.1741 H 0 0 0 0 0 0 -3.5724 2.0726 1.1863 H 0 0 0 0 0 0 -2.6320 2.9267 -1.8825 H 0 0 0 0 0 0 -1.5245 3.3877 -3.9066 H 0 0 0 0 0 0 0.4429 4.3438 -5.0557 H 0 0 0 0 0 0 2.4819 4.9115 -3.7890 H 0 0 0 0 0 0 0.6005 3.5793 -0.1432 H 0 0 0 0 0 0 4.9928 5.7987 -0.1965 H 0 0 0 0 0 0 7.0784 4.5482 -0.7955 H 0 0 0 0 0 0 5.7170 3.4460 -0.6457 H 0 0 0 0 0 0 6.2961 3.9134 -2.2430 H 0 0 0 0 0 0 5.0037 7.4947 -2.0029 H 0 0 0 0 0 0 6.6464 7.0038 -1.6063 H 0 0 0 0 0 0 5.8713 6.3894 -3.0661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 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 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 47 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 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 30 2 0 0 0 25 26 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 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC02859572 > 11_S_10_14_13_12 > -30.9672 > 6.23178e-05 > 1 > 11_S_10_14_13_12 $$$$ ZINC02859684 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.0713 3.2895 1.1272 C 0 0 0 0 0 0 2.1299 1.7794 1.0245 C 0 0 0 0 0 0 2.3004 0.9978 2.1848 C 0 0 0 0 0 0 2.3544 -0.4064 2.0893 C 0 0 0 0 0 0 2.2263 -1.0454 0.8370 C 0 0 0 0 0 0 2.0696 -0.2552 -0.3262 C 0 0 0 0 0 0 2.0162 1.1495 -0.2311 C 0 0 0 0 0 0 2.2993 -2.5421 0.7550 C 0 0 0 0 0 0 2.9728 -3.1988 1.5471 O 0 0 0 0 0 0 1.5392 -3.1079 -0.1901 N 0 0 0 0 0 0 1.4150 -4.5487 -0.3933 C 0 0 0 0 0 0 2.6565 -5.1509 -1.0757 C 0 0 0 0 0 0 2.5590 -6.6395 -1.1992 C 0 0 0 0 0 0 1.7848 -7.2302 -2.1102 N 0 0 0 0 0 0 1.9230 -8.5788 -1.8852 N 0 0 0 0 0 0 2.7683 -8.6924 -0.8573 C 0 0 0 0 0 0 3.2097 -7.5047 -0.3903 N 0 0 0 0 0 0 4.1364 -7.2401 0.7037 C 0 0 0 0 0 0 3.4294 -6.8273 1.9787 C 0 0 0 0 0 0 3.3284 -7.6010 3.0698 C 0 0 0 0 0 0 3.2731 -10.2309 -0.1540 S 0 0 0 0 0 0 2.2237 -11.3618 -1.1337 C 0 0 0 0 0 0 2.3544 -12.8406 -0.7671 C 0 0 0 0 0 0 1.6713 -13.6639 -1.3703 O 0 0 0 0 0 0 3.2237 -13.1453 0.2089 N 0 0 0 0 0 0 3.5463 -14.4081 0.7494 C 0 0 0 0 0 0 4.4555 -14.4272 1.7299 N 0 0 0 0 0 0 4.6583 -15.7401 2.1489 C 0 0 0 0 0 0 5.5402 -16.1713 3.1631 C 0 0 0 0 0 0 5.6591 -17.5344 3.4997 C 0 0 0 0 0 0 4.8897 -18.4978 2.8201 C 0 0 0 0 0 0 4.0010 -18.0990 1.8036 C 0 0 0 0 0 0 3.8896 -16.7353 1.4750 C 0 0 0 0 0 0 2.8683 -15.9725 0.2601 S 0 0 0 0 0 0 2.6727 3.6461 1.9639 H 0 0 0 0 0 0 2.4504 3.7576 0.2184 H 0 0 0 0 0 0 1.0425 3.6164 1.2795 H 0 0 0 0 0 0 2.3943 1.4698 3.1524 H 0 0 0 0 0 0 2.4935 -0.9989 2.9830 H 0 0 0 0 0 0 2.0015 -0.7150 -1.3010 H 0 0 0 0 0 0 1.8940 1.7417 -1.1269 H 0 0 0 0 0 0 0.9705 -2.4929 -0.7512 H 0 0 0 0 0 0 1.2408 -5.0349 0.5683 H 0 0 0 0 0 0 0.5291 -4.7452 -0.9985 H 0 0 0 0 0 0 2.7693 -4.7335 -2.0767 H 0 0 0 0 0 0 3.5622 -4.8830 -0.5341 H 0 0 0 0 0 0 4.7434 -8.1267 0.8872 H 0 0 0 0 0 0 4.8375 -6.4607 0.4063 H 0 0 0 0 0 0 2.9865 -5.8407 1.9908 H 0 0 0 0 0 0 2.8134 -7.2502 3.9526 H 0 0 0 0 0 0 3.7556 -8.5931 3.0999 H 0 0 0 0 0 0 1.1784 -11.0748 -1.0135 H 0 0 0 0 0 0 2.4653 -11.2505 -2.1914 H 0 0 0 0 0 0 3.7115 -12.3585 0.6102 H 0 0 0 0 0 0 6.1294 -15.4323 3.6831 H 0 0 0 0 0 0 6.3417 -17.8404 4.2803 H 0 0 0 0 0 0 4.9822 -19.5443 3.0798 H 0 0 0 0 0 0 3.4048 -18.8282 1.2743 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 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 12 46 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 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 34 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 M END > ZINC02859684 > -28.7316 > 8.38034e-05 > 1 $$$$ ZINC02861127 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 11.1568 -5.1927 12.9415 C 0 0 0 0 0 0 10.6868 -6.3486 12.0542 C 0 0 0 0 0 0 9.7611 -5.8570 11.1009 O 0 0 0 0 0 0 9.2127 -6.7065 10.2110 C 0 0 0 0 0 0 9.4725 -7.9104 10.1711 O 0 0 0 0 0 0 8.2585 -6.0390 9.2777 C 0 0 0 0 0 0 7.6041 -6.8076 8.2898 C 0 0 0 0 0 0 6.6970 -6.2072 7.3952 C 0 0 0 0 0 0 6.4186 -4.8266 7.4728 C 0 0 0 0 0 0 7.0805 -4.0503 8.4538 C 0 0 0 0 0 0 7.9875 -4.6521 9.3481 C 0 0 0 0 0 0 5.5037 -4.2939 6.5229 N 0 0 0 0 0 0 4.8415 -3.1239 6.5352 C 0 0 0 0 0 0 4.9166 -2.2876 7.4328 O 0 0 0 0 0 0 3.9308 -2.8743 5.3303 C 0 0 0 0 0 0 3.1919 -1.5252 5.3894 C 0 0 0 0 0 0 2.3032 -1.3156 4.1779 C 0 0 0 0 0 0 0.9651 -1.7650 4.1975 C 0 0 0 0 0 0 0.1409 -1.5783 3.0699 C 0 0 0 0 0 0 0.6593 -0.9410 1.9259 C 0 0 0 0 0 0 1.9935 -0.4924 1.8980 C 0 0 0 0 0 0 2.8167 -0.6807 3.0262 C 0 0 0 0 0 0 -0.3832 -0.6816 0.4918 S 0 0 0 0 0 0 -1.6595 -1.3921 0.6599 O 0 0 0 0 0 0 0.4252 -0.8311 -0.7264 O 0 0 0 0 0 0 -0.7564 0.9996 0.5584 N 0 0 0 0 0 0 -1.1895 1.7375 1.5959 C 0 0 0 0 0 0 -1.9717 1.1796 2.6305 C 0 0 0 0 0 0 -2.4033 1.9783 3.7066 C 0 0 0 0 0 0 -2.0616 3.3445 3.7565 C 0 0 0 0 0 0 -1.2935 3.9085 2.7183 C 0 0 0 0 0 0 -0.8627 3.1089 1.6421 C 0 0 0 0 0 0 -2.5287 4.2040 4.9130 C 0 0 0 0 0 0 11.6425 -4.4167 12.3495 H 0 0 0 0 0 0 10.3182 -4.7381 13.4694 H 0 0 0 0 0 0 11.8716 -5.5419 13.6866 H 0 0 0 0 0 0 10.2165 -7.1231 12.6621 H 0 0 0 0 0 0 11.5379 -6.8025 11.5443 H 0 0 0 0 0 0 7.7972 -7.8689 8.2151 H 0 0 0 0 0 0 6.2134 -6.8247 6.6525 H 0 0 0 0 0 0 6.9160 -2.9867 8.5387 H 0 0 0 0 0 0 8.4723 -4.0302 10.0868 H 0 0 0 0 0 0 5.2889 -4.8993 5.7475 H 0 0 0 0 0 0 3.2041 -3.6851 5.2708 H 0 0 0 0 0 0 4.5356 -2.9190 4.4241 H 0 0 0 0 0 0 3.9089 -0.7050 5.4555 H 0 0 0 0 0 0 2.5845 -1.4672 6.2943 H 0 0 0 0 0 0 0.5664 -2.2535 5.0754 H 0 0 0 0 0 0 -0.8845 -1.9186 3.0750 H 0 0 0 0 0 0 2.3737 -0.0083 1.0103 H 0 0 0 0 0 0 3.8410 -0.3368 3.0040 H 0 0 0 0 0 0 -0.3778 1.5059 -0.2240 H 0 0 0 0 0 0 -2.2619 0.1399 2.6057 H 0 0 0 0 0 0 -3.0029 1.5364 4.4891 H 0 0 0 0 0 0 -1.0321 4.9565 2.7416 H 0 0 0 0 0 0 -0.2731 3.5608 0.8580 H 0 0 0 0 0 0 -3.5061 4.6333 4.6916 H 0 0 0 0 0 0 -2.6110 3.6152 5.8271 H 0 0 0 0 0 0 -1.8295 5.0192 5.1011 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 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 16 1 0 0 0 15 44 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 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 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC02861127 > -12.7524 > 7.68942e-05 > 1 $$$$ ZINC02861150 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.0055 -2.2901 1.4653 C 0 0 0 0 0 0 -0.5562 -1.6368 2.5938 O 0 0 0 0 0 0 0.2977 -1.0191 3.4818 C 0 0 0 0 0 0 1.7057 -0.9764 3.3325 C 0 0 0 0 0 0 2.5006 -0.3125 4.2855 C 0 0 0 0 0 0 1.9033 0.3104 5.3965 C 0 0 0 0 0 0 0.5050 0.2671 5.5698 C 0 0 0 0 0 0 -0.2890 -0.3925 4.6003 C 0 0 0 0 0 0 -0.0284 0.9328 6.7063 N 0 0 0 0 0 0 -1.2056 0.7407 7.3314 C 0 0 0 0 0 0 -2.0553 -0.0769 6.9834 O 0 0 0 0 0 0 -1.4779 1.6067 8.5636 C 0 0 0 0 0 0 -0.3853 1.3767 9.5662 C 0 0 0 0 0 0 0.7165 2.1308 9.6013 N 0 0 0 0 0 0 1.4855 1.6045 10.6104 N 0 0 0 0 0 0 0.7869 0.5794 11.1068 C 0 0 0 0 0 0 -0.3996 0.3908 10.4915 N 0 0 0 0 0 0 -1.4049 -0.6309 10.7517 C 0 0 0 0 0 0 -1.1523 -1.8987 9.9605 C 0 0 0 0 0 0 -0.8105 -3.0751 10.5069 C 0 0 0 0 0 0 1.3347 -0.4510 12.4301 S 0 0 0 0 0 0 3.0458 0.1681 12.5945 C 0 0 0 0 0 0 3.8991 -0.5653 13.6299 C 0 0 0 0 0 0 5.0703 -0.2271 13.7792 O 0 0 0 0 0 0 3.2992 -1.5488 14.3184 N 0 0 0 0 0 0 3.8335 -2.3855 15.3210 C 0 0 0 0 0 0 3.0079 -3.2983 15.8439 N 0 0 0 0 0 0 3.6856 -4.0361 16.8119 C 0 0 0 0 0 0 3.1567 -5.0900 17.5876 C 0 0 0 0 0 0 3.9448 -5.7648 18.5411 C 0 0 0 0 0 0 5.2884 -5.3921 18.7357 C 0 0 0 0 0 0 5.8449 -4.3447 17.9773 C 0 0 0 0 0 0 5.0495 -3.6772 17.0276 C 0 0 0 0 0 0 5.4885 -2.3490 15.9579 S 0 0 0 0 0 0 0.6773 -3.0958 1.7644 H 0 0 0 0 0 0 0.5425 -1.5888 0.8253 H 0 0 0 0 0 0 -0.7942 -2.7319 0.8710 H 0 0 0 0 0 0 2.2002 -1.4414 2.4935 H 0 0 0 0 0 0 3.5734 -0.2807 4.1631 H 0 0 0 0 0 0 2.5315 0.8145 6.1173 H 0 0 0 0 0 0 -1.3645 -0.4257 4.6885 H 0 0 0 0 0 0 0.5996 1.5769 7.1690 H 0 0 0 0 0 0 -1.4946 2.6576 8.2743 H 0 0 0 0 0 0 -2.4537 1.3778 8.9896 H 0 0 0 0 0 0 -1.4193 -0.8498 11.8201 H 0 0 0 0 0 0 -2.3955 -0.2481 10.5105 H 0 0 0 0 0 0 -1.2602 -1.8308 8.8860 H 0 0 0 0 0 0 -0.6447 -3.9459 9.8889 H 0 0 0 0 0 0 -0.6898 -3.1887 11.5747 H 0 0 0 0 0 0 3.5480 0.0918 11.6294 H 0 0 0 0 0 0 3.0219 1.2259 12.8589 H 0 0 0 0 0 0 2.3320 -1.7110 14.0814 H 0 0 0 0 0 0 2.1271 -5.3749 17.4378 H 0 0 0 0 0 0 3.5173 -6.5691 19.1235 H 0 0 0 0 0 0 5.8922 -5.9114 19.4685 H 0 0 0 0 0 0 6.8746 -4.0489 18.1170 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 9 1 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 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 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 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 34 1 0 0 0 26 27 2 0 0 0 27 28 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 56 1 0 0 0 33 34 1 0 0 0 M END > ZINC02861150 > -13.9972 > 7.92666e-05 > 1 $$$$ ZINC02861866 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 5.5306 4.7456 0.3712 C 0 0 0 0 0 0 4.8631 3.3747 0.3473 C 0 0 0 0 0 0 5.5724 2.3791 0.2179 O 0 0 0 0 0 0 3.3789 3.3223 0.4822 C 0 0 0 0 0 0 2.6106 4.4851 0.7272 C 0 0 0 0 0 0 1.2131 4.3965 0.8670 C 0 0 0 0 0 0 0.5696 3.1504 0.7595 C 0 0 0 0 0 0 1.3148 1.9813 0.5015 C 0 0 0 0 0 0 2.7220 2.0747 0.3756 C 0 0 0 0 0 0 0.5963 0.7580 0.4229 N 0 0 0 0 0 0 0.9420 -0.4008 -0.1632 C 0 0 0 0 0 0 2.0267 -0.6315 -0.6928 O 0 0 0 0 0 0 -0.0992 -1.4794 -0.0661 C 0 0 0 0 0 0 -1.4785 -1.1776 -0.1644 C 0 0 0 0 0 0 -2.4387 -2.2048 -0.0827 C 0 0 0 0 0 0 -2.0319 -3.5440 0.0826 C 0 0 0 0 0 0 -0.6597 -3.8526 0.1700 C 0 0 0 0 0 0 0.3004 -2.8251 0.0879 C 0 0 0 0 0 0 -3.0756 -4.6355 0.1820 C 0 0 0 0 0 0 -3.7415 -4.5994 1.4796 N 0 0 2 0 0 0 -5.4466 -4.4643 1.5142 S 0 0 0 0 0 0 -5.8300 -4.3832 2.9295 O 0 0 0 0 0 0 -5.8114 -3.3988 0.5690 O 0 0 0 0 0 0 -5.9796 -6.0414 0.8550 C 0 0 0 0 0 0 -6.7921 -6.0911 -0.2914 C 0 0 0 0 0 0 -7.1829 -7.3387 -0.8179 C 0 0 0 0 0 0 -6.7632 -8.5483 -0.2065 C 0 0 0 0 0 0 -5.9421 -8.4719 0.9457 C 0 0 0 0 0 0 -5.5493 -7.2269 1.4747 C 0 0 0 0 0 0 -7.1709 -9.9295 -0.7518 C 0 0 0 0 0 0 -7.9578 -10.6978 0.3282 C 0 0 0 0 0 0 -8.0635 -9.8414 -2.0088 C 0 0 0 0 0 0 -5.9075 -10.7276 -1.1299 C 0 0 0 0 0 0 5.3792 5.2245 1.3379 H 0 0 0 0 0 0 6.6024 4.6417 0.2034 H 0 0 0 0 0 0 5.1208 5.3814 -0.4129 H 0 0 0 0 0 0 3.0753 5.4557 0.8187 H 0 0 0 0 0 0 0.6324 5.2873 1.0588 H 0 0 0 0 0 0 -0.5041 3.1050 0.8702 H 0 0 0 0 0 0 3.3207 1.1911 0.2035 H 0 0 0 0 0 0 -0.3329 0.7620 0.8084 H 0 0 0 0 0 0 -1.8143 -0.1623 -0.3178 H 0 0 0 0 0 0 -3.4918 -1.9662 -0.1539 H 0 0 0 0 0 0 -0.3352 -4.8755 0.2980 H 0 0 0 0 0 0 1.3529 -3.0681 0.1458 H 0 0 0 0 0 0 -3.7995 -4.5123 -0.6256 H 0 0 0 0 0 0 -2.6190 -5.6160 0.0425 H 0 0 0 0 0 0 -3.3471 -3.8647 2.0636 H 0 0 0 0 0 0 -7.1126 -5.1724 -0.7612 H 0 0 0 0 0 0 -7.8090 -7.3359 -1.6966 H 0 0 0 0 0 0 -5.6054 -9.3727 1.4370 H 0 0 0 0 0 0 -4.9224 -7.1688 2.3528 H 0 0 0 0 0 0 -8.8493 -10.1470 0.6307 H 0 0 0 0 0 0 -8.2834 -11.6736 -0.0337 H 0 0 0 0 0 0 -7.3641 -10.8731 1.2252 H 0 0 0 0 0 0 -7.5564 -9.3330 -2.8297 H 0 0 0 0 0 0 -8.3354 -10.8334 -2.3712 H 0 0 0 0 0 0 -8.9958 -9.3129 -1.8056 H 0 0 0 0 0 0 -5.2588 -10.9041 -0.2722 H 0 0 0 0 0 0 -6.1619 -11.7045 -1.5425 H 0 0 0 0 0 0 -5.3188 -10.1989 -1.8806 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 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 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 10 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 19 1 0 0 0 17 18 1 0 0 0 17 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 20 48 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 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 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 M END > ZINC02861866 > -9.0771 > 0.000107795 > 1 > 20_R_21_19_48 $$$$ ZINC02864604 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -5.0777 -14.7632 1.2674 C 0 0 0 0 0 0 -3.8079 -14.0036 0.9437 C 0 0 0 0 0 0 -3.8767 -12.6816 0.4618 C 0 0 0 0 0 0 -2.6984 -11.9733 0.1570 C 0 0 0 0 0 0 -1.4324 -12.5832 0.3311 C 0 0 0 0 0 0 -1.3724 -13.9087 0.8113 C 0 0 0 0 0 0 -2.5511 -14.6160 1.1158 C 0 0 0 0 0 0 -0.1965 -11.9428 0.0481 N 0 0 0 0 0 0 0.0392 -10.6582 -0.4047 C 0 0 0 0 0 0 -0.7792 -9.7739 -0.6700 O 0 0 0 0 0 0 1.3676 -10.4972 -0.5182 O 0 0 0 0 0 0 1.7000 -9.1895 -0.9817 N 0 0 0 0 0 0 2.5469 -8.5872 -0.0597 C 0 0 0 0 0 0 3.5183 -9.2401 0.6076 C 0 0 0 0 0 0 2.3325 -7.1382 0.1081 C 0 0 0 0 0 0 3.4294 -6.2539 0.1926 C 0 0 0 0 0 0 3.2268 -4.8708 0.3612 C 0 0 0 0 0 0 1.9218 -4.3431 0.4483 C 0 0 0 0 0 0 0.8198 -5.2283 0.3852 C 0 0 0 0 0 0 1.0263 -6.6108 0.2158 C 0 0 0 0 0 0 1.7946 -2.9406 0.6369 N 0 0 0 0 0 0 0.7246 -2.1499 0.4493 C 0 0 0 0 0 0 -0.3424 -2.5092 -0.0436 O 0 0 0 0 0 0 0.9530 -0.7070 0.7886 C 0 0 0 0 0 0 0.3740 0.2957 -0.0158 C 0 0 0 0 0 0 0.5674 1.6656 0.2822 C 0 0 0 0 0 0 1.3396 2.0157 1.4137 C 0 0 0 0 0 0 1.9101 1.0250 2.2438 C 0 0 0 0 0 0 1.7070 -0.3392 1.9252 C 0 0 0 0 0 0 2.6345 1.4585 3.3353 O 0 0 0 0 0 0 3.1826 0.4903 4.2164 C 0 0 0 0 0 0 1.5522 3.3366 1.7123 O 0 0 0 0 0 0 0.4857 3.9223 2.4389 C 0 0 0 0 0 0 0.0426 2.6949 -0.4724 O 0 0 0 0 0 0 -0.7439 2.3670 -1.6080 C 0 0 0 0 0 0 -5.4369 -15.2893 0.3827 H 0 0 0 0 0 0 -4.9043 -15.4953 2.0566 H 0 0 0 0 0 0 -5.8613 -14.0845 1.6056 H 0 0 0 0 0 0 -4.8343 -12.2014 0.3216 H 0 0 0 0 0 0 -2.8000 -10.9639 -0.2097 H 0 0 0 0 0 0 -0.4196 -14.3977 0.9514 H 0 0 0 0 0 0 -2.4847 -15.6305 1.4811 H 0 0 0 0 0 0 0.6445 -12.4764 0.1956 H 0 0 0 0 0 0 0.8065 -8.7303 -1.1493 H 0 0 0 0 0 0 3.6934 -10.2964 0.4653 H 0 0 0 0 0 0 4.1581 -8.7281 1.3113 H 0 0 0 0 0 0 4.4371 -6.6349 0.1144 H 0 0 0 0 0 0 4.0879 -4.2208 0.4138 H 0 0 0 0 0 0 -0.1962 -4.8727 0.4748 H 0 0 0 0 0 0 0.1655 -7.2635 0.1867 H 0 0 0 0 0 0 2.6310 -2.4513 0.9085 H 0 0 0 0 0 0 -0.2141 -0.0155 -0.8665 H 0 0 0 0 0 0 2.1125 -1.1164 2.5540 H 0 0 0 0 0 0 2.4034 -0.1274 4.6650 H 0 0 0 0 0 0 3.9055 -0.1482 3.7073 H 0 0 0 0 0 0 3.7059 0.9987 5.0261 H 0 0 0 0 0 0 -0.4421 3.9148 1.8657 H 0 0 0 0 0 0 0.3183 3.3988 3.3813 H 0 0 0 0 0 0 0.7282 4.9594 2.6697 H 0 0 0 0 0 0 -1.0825 3.2855 -2.0872 H 0 0 0 0 0 0 -0.1672 1.8051 -2.3439 H 0 0 0 0 0 0 -1.6300 1.7957 -1.3282 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 45 1 0 0 0 14 46 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 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 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 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 34 1 0 0 0 27 28 2 0 0 0 27 32 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 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC02864604 > -0.38488 > 0.00017342 > 1 $$$$ ZINC02865322 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -11.6285 5.9179 0.7457 C 0 0 0 0 0 0 -11.4539 4.5620 1.1194 O 0 0 0 0 0 0 -10.9196 4.4227 2.4259 C 0 0 0 0 0 0 -10.7368 2.9345 2.7320 C 0 0 0 0 0 0 -10.1190 2.6725 4.4168 S 0 0 0 0 0 0 -9.8751 0.9243 4.5230 C 0 0 0 0 0 0 -10.9546 0.1403 4.9773 C 0 0 0 0 0 0 -10.8164 -1.2528 5.1198 C 0 0 0 0 0 0 -9.5920 -1.8709 4.8089 C 0 0 0 0 0 0 -8.5085 -1.0941 4.3556 C 0 0 0 0 0 0 -8.6338 0.3073 4.2072 C 0 0 0 0 0 0 -7.4541 1.0873 3.7018 C 0 0 0 0 0 0 -7.5225 1.7436 2.6640 O 0 0 0 0 0 0 -6.3499 0.9503 4.4557 N 0 0 0 0 0 0 -5.0696 1.5391 4.2796 C 0 0 0 0 0 0 -3.9714 0.9067 4.9044 C 0 0 0 0 0 0 -2.6747 1.4443 4.7815 C 0 0 0 0 0 0 -2.4759 2.6253 4.0435 C 0 0 0 0 0 0 -3.5624 3.2769 3.4311 C 0 0 0 0 0 0 -4.8583 2.7366 3.5506 C 0 0 0 0 0 0 -0.8190 3.2867 3.8797 S 0 0 0 0 0 0 -0.0828 3.0531 5.1290 O 0 0 0 0 0 0 -0.8936 4.6258 3.2793 O 0 0 0 0 0 0 -0.1183 2.2568 2.7064 N 0 0 1 0 0 0 -0.5631 2.3992 1.3185 C 0 0 0 0 0 0 -0.0428 1.2383 0.4611 C 0 0 0 0 0 0 -0.5058 1.3511 -0.9783 C 0 0 0 0 0 0 -1.7582 0.8258 -1.3613 C 0 0 0 0 0 0 -2.1936 0.9377 -2.6960 C 0 0 0 0 0 0 -1.3793 1.5748 -3.6521 C 0 0 0 0 0 0 -0.1293 2.1010 -3.2729 C 0 0 0 0 0 0 0.3071 1.9902 -1.9383 C 0 0 0 0 0 0 -12.3187 6.4281 1.4190 H 0 0 0 0 0 0 -10.6782 6.4536 0.7464 H 0 0 0 0 0 0 -12.0420 5.9700 -0.2615 H 0 0 0 0 0 0 -11.5942 4.8749 3.1547 H 0 0 0 0 0 0 -9.9597 4.9368 2.4990 H 0 0 0 0 0 0 -10.0383 2.4921 2.0213 H 0 0 0 0 0 0 -11.6842 2.4075 2.6188 H 0 0 0 0 0 0 -11.8942 0.6135 5.2233 H 0 0 0 0 0 0 -11.6508 -1.8450 5.4670 H 0 0 0 0 0 0 -9.4870 -2.9420 4.9114 H 0 0 0 0 0 0 -7.5799 -1.5850 4.1007 H 0 0 0 0 0 0 -6.4535 0.3236 5.2371 H 0 0 0 0 0 0 -4.1092 -0.0000 5.4755 H 0 0 0 0 0 0 -1.8271 0.9628 5.2476 H 0 0 0 0 0 0 -3.3979 4.1874 2.8732 H 0 0 0 0 0 0 -5.6771 3.2632 3.0817 H 0 0 0 0 0 0 0.8940 2.3254 2.7935 H 0 0 0 0 0 0 -0.2143 3.3561 0.9260 H 0 0 0 0 0 0 -1.6531 2.4240 1.2862 H 0 0 0 0 0 0 -0.3863 0.2863 0.8685 H 0 0 0 0 0 0 1.0473 1.2064 0.4841 H 0 0 0 0 0 0 -2.3913 0.3381 -0.6338 H 0 0 0 0 0 0 -3.1538 0.5361 -2.9863 H 0 0 0 0 0 0 -1.7143 1.6612 -4.6757 H 0 0 0 0 0 0 0.4944 2.5914 -4.0063 H 0 0 0 0 0 0 1.2664 2.4003 -1.6567 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 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 42 1 0 0 0 10 11 1 0 0 0 10 43 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 44 1 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 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 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02865322 > 12.8838 > 7.05409e-05 > 1 > 24_R_21_25_49 $$$$ ZINC02867025 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.7099 0.2888 0.2430 C 0 0 0 0 0 0 3.8902 1.2535 -0.3998 O 0 0 0 0 0 0 2.8957 1.8649 0.3373 C 0 0 0 0 0 0 2.6060 1.5536 1.6890 C 0 0 0 0 0 0 1.5705 2.2234 2.3683 C 0 0 0 0 0 0 0.8119 3.2051 1.7056 C 0 0 0 0 0 0 1.0901 3.5222 0.3635 C 0 0 0 0 0 0 2.1374 2.8597 -0.3194 C 0 0 0 0 0 0 2.4811 3.1057 -1.6729 N 0 0 0 0 0 0 2.2383 4.1820 -2.4409 C 0 0 0 0 0 0 1.5719 5.1535 -2.0874 O 0 0 0 0 0 0 2.8477 4.1775 -3.8452 C 0 0 0 0 0 0 4.3285 3.9567 -3.7350 C 0 0 0 0 0 0 4.8885 2.7631 -3.9450 N 0 0 0 0 0 0 6.2318 2.9456 -3.7211 N 0 0 0 0 0 0 6.3756 4.2329 -3.3959 C 0 0 0 0 0 0 5.2144 4.9201 -3.3945 N 0 0 0 0 0 0 4.9911 6.3247 -3.0791 C 0 0 0 0 0 0 4.8717 6.5674 -1.5873 C 0 0 0 0 0 0 5.7480 7.2806 -0.8640 C 0 0 0 0 0 0 7.9151 4.9924 -2.9916 S 0 0 0 0 0 0 8.9433 3.4908 -2.8209 C 0 0 0 0 0 0 10.3531 3.7470 -2.2889 C 0 0 0 0 0 0 11.1997 2.8624 -2.3862 O 0 0 0 0 0 0 10.5673 4.9526 -1.7358 N 0 0 0 0 0 0 11.7498 5.5140 -1.1761 C 0 0 0 0 0 0 12.7960 4.7056 -0.6684 C 0 0 0 0 0 0 13.9384 5.2884 -0.0918 C 0 0 0 0 0 0 14.0489 6.6864 -0.0042 C 0 0 0 0 0 0 13.0142 7.5078 -0.4928 C 0 0 0 0 0 0 11.8575 6.9288 -1.0815 C 0 0 0 0 0 0 10.8397 7.7888 -1.5664 C 0 0 0 0 0 0 10.9693 9.1872 -1.4621 C 0 0 0 0 0 0 12.1171 9.7479 -0.8742 C 0 0 0 0 0 0 13.1380 8.9092 -0.3917 C 0 0 0 0 0 0 5.4553 -0.0763 -0.4636 H 0 0 0 0 0 0 5.2436 0.7198 1.0911 H 0 0 0 0 0 0 4.1266 -0.5693 0.5796 H 0 0 0 0 0 0 3.1625 0.8027 2.2278 H 0 0 0 0 0 0 1.3549 1.9800 3.3987 H 0 0 0 0 0 0 0.0128 3.7149 2.2242 H 0 0 0 0 0 0 0.4839 4.2706 -0.1243 H 0 0 0 0 0 0 3.1118 2.4125 -2.0582 H 0 0 0 0 0 0 2.3990 3.3769 -4.4337 H 0 0 0 0 0 0 2.6386 5.1129 -4.3629 H 0 0 0 0 0 0 5.8103 6.9127 -3.4949 H 0 0 0 0 0 0 4.0842 6.6756 -3.5703 H 0 0 0 0 0 0 4.0153 6.1292 -1.0919 H 0 0 0 0 0 0 5.6065 7.4192 0.1984 H 0 0 0 0 0 0 6.6170 7.7353 -1.3170 H 0 0 0 0 0 0 8.4536 2.7925 -2.1414 H 0 0 0 0 0 0 9.0185 2.9950 -3.7895 H 0 0 0 0 0 0 9.7761 5.5739 -1.8077 H 0 0 0 0 0 0 12.7398 3.6280 -0.7023 H 0 0 0 0 0 0 14.7294 4.6581 0.2876 H 0 0 0 0 0 0 14.9303 7.1235 0.4423 H 0 0 0 0 0 0 9.9482 7.3996 -2.0328 H 0 0 0 0 0 0 10.1875 9.8315 -1.8376 H 0 0 0 0 0 0 12.2169 10.8209 -0.7958 H 0 0 0 0 0 0 14.0180 9.3476 0.0563 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 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 13 1 0 0 0 12 44 1 0 0 0 12 45 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 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 29 56 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02867025 > -3.32484 > 0.000111216 > 1 $$$$ ZINC02867027 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.2138 3.3824 -1.9207 C 0 0 0 0 0 0 2.5819 4.7251 -1.2757 C 0 0 0 0 0 0 3.5230 4.5864 -0.1698 N 0 0 0 0 0 0 3.2873 4.4823 1.1581 C 0 0 0 0 0 0 4.3952 4.4076 1.8991 N 0 0 0 0 0 0 5.4343 4.4238 1.0023 N 0 0 0 0 0 0 4.8692 4.4993 -0.2044 C 0 0 0 0 0 0 5.7879 4.4371 -1.7068 S 0 0 0 0 0 0 6.6907 2.8978 -1.3474 C 0 0 0 0 0 0 5.7487 1.7001 -1.2347 C 0 0 0 0 0 0 5.4673 1.2494 -0.1271 O 0 0 0 0 0 0 5.2530 1.2444 -2.3968 N 0 0 0 0 0 0 4.2694 0.2390 -2.6232 C 0 0 0 0 0 0 4.0781 -0.8361 -1.7220 C 0 0 0 0 0 0 3.1046 -1.8190 -1.9729 C 0 0 0 0 0 0 2.3151 -1.7496 -3.1323 C 0 0 0 0 0 0 2.5009 -0.6977 -4.0498 C 0 0 0 0 0 0 3.4808 0.3020 -3.8051 C 0 0 0 0 0 0 3.6332 1.3482 -4.7501 C 0 0 0 0 0 0 2.8326 1.3948 -5.9076 C 0 0 0 0 0 0 1.8680 0.3983 -6.1392 C 0 0 0 0 0 0 1.7025 -0.6455 -5.2112 C 0 0 0 0 0 0 1.9177 4.3890 1.7648 C 0 0 0 0 0 0 1.3901 2.9555 1.6143 C 0 0 0 0 0 0 0.2096 2.8003 1.3079 O 0 0 0 0 0 0 2.2618 1.9511 1.8396 N 0 0 0 0 0 0 2.1059 0.5458 1.6965 C 0 0 0 0 0 0 3.2665 -0.2373 1.8603 C 0 0 0 0 0 0 3.2167 -1.6377 1.7305 C 0 0 0 0 0 0 1.9950 -2.2856 1.4277 C 0 0 0 0 0 0 0.8356 -1.5024 1.2718 C 0 0 0 0 0 0 0.8818 -0.1014 1.4058 C 0 0 0 0 0 0 1.8577 -3.6463 1.2610 O 0 0 0 0 0 0 3.0117 -4.4615 1.4022 C 0 0 0 0 0 0 2.6056 -5.9155 1.1571 C 0 0 0 0 0 0 3.0876 2.9096 -2.3612 H 0 0 0 0 0 0 1.7845 2.6824 -1.2043 H 0 0 0 0 0 0 1.4836 3.5209 -2.7183 H 0 0 0 0 0 0 3.0208 5.3884 -2.0219 H 0 0 0 0 0 0 1.6823 5.2272 -0.9215 H 0 0 0 0 0 0 7.4216 2.7167 -2.1350 H 0 0 0 0 0 0 7.2542 3.0079 -0.4198 H 0 0 0 0 0 0 5.5232 1.7720 -3.2105 H 0 0 0 0 0 0 4.6706 -0.9279 -0.8244 H 0 0 0 0 0 0 2.9598 -2.6264 -1.2701 H 0 0 0 0 0 0 1.5671 -2.5084 -3.3111 H 0 0 0 0 0 0 4.3531 2.1382 -4.6061 H 0 0 0 0 0 0 2.9565 2.1989 -6.6187 H 0 0 0 0 0 0 1.2527 0.4348 -7.0267 H 0 0 0 0 0 0 0.9571 -1.4060 -5.3942 H 0 0 0 0 0 0 1.9672 4.6436 2.8237 H 0 0 0 0 0 0 1.2409 5.1008 1.2940 H 0 0 0 0 0 0 3.2013 2.2480 2.0729 H 0 0 0 0 0 0 4.2168 0.2329 2.0716 H 0 0 0 0 0 0 4.1358 -2.1880 1.8568 H 0 0 0 0 0 0 -0.1036 -1.9833 1.0420 H 0 0 0 0 0 0 -0.0379 0.4469 1.2765 H 0 0 0 0 0 0 3.7768 -4.1691 0.6813 H 0 0 0 0 0 0 3.4288 -4.3601 2.4054 H 0 0 0 0 0 0 2.1942 -6.0415 0.1555 H 0 0 0 0 0 0 3.4619 -6.5826 1.2555 H 0 0 0 0 0 0 1.8475 -6.2337 1.8730 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 3 1 0 0 0 2 39 1 0 0 0 2 40 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 41 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 43 1 0 0 0 13 18 2 0 0 0 13 14 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 2 0 0 0 16 46 1 0 0 0 17 22 1 0 0 0 17 18 1 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 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC02867027 > -3.45917 > 9.2977e-05 > 1 $$$$ ZINC02869785 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 5.8450 14.7693 2.2170 C 0 0 0 0 0 0 4.6142 14.0850 2.3991 O 0 0 0 0 0 0 4.5359 12.7668 2.0055 C 0 0 0 0 0 0 5.6067 12.0417 1.4316 C 0 0 0 0 0 0 5.4343 10.6946 1.0594 C 0 0 0 0 0 0 4.1988 10.0366 1.2473 C 0 0 0 0 0 0 3.1215 10.7660 1.8234 C 0 0 0 0 0 0 3.3029 12.1134 2.1934 C 0 0 0 0 0 0 1.8905 10.2110 2.0398 O 0 0 0 0 0 0 4.1170 8.6215 0.8260 C 0 0 0 0 0 0 3.0541 7.9100 0.9537 N 0 0 0 0 0 0 3.1202 6.6275 0.5259 N 0 0 0 0 0 0 2.0897 5.7737 0.5025 C 0 0 0 0 0 0 0.9664 6.1313 0.8589 O 0 0 0 0 0 0 2.4028 4.4060 0.0437 C 0 0 0 0 0 0 1.3545 3.6513 -0.3663 C 0 0 0 0 0 0 1.3835 2.2656 -0.8716 C 0 0 0 0 0 0 2.3716 1.8093 -1.7688 C 0 0 0 0 0 0 2.3808 0.4711 -2.1999 C 0 0 0 0 0 0 1.3977 -0.4402 -1.7426 C 0 0 0 0 0 0 0.3977 0.0094 -0.8501 C 0 0 0 0 0 0 0.4000 1.3615 -0.4239 C 0 0 0 0 0 0 -0.5356 -0.9194 -0.4373 O 0 0 0 0 0 0 -1.5858 -0.4931 0.4174 C 0 0 0 0 0 0 1.3511 -1.7658 -2.1214 O 0 0 0 0 0 0 2.3237 -2.2443 -3.0375 C 0 0 0 0 0 0 3.6761 3.7989 0.0964 N 0 0 0 0 0 0 4.8895 4.2540 -0.2558 C 0 0 0 0 0 0 5.1175 5.3807 -0.6941 O 0 0 0 0 0 0 5.9835 3.2294 -0.1763 C 0 0 0 0 0 0 5.9965 2.2494 0.8455 C 0 0 0 0 0 0 7.0350 1.2992 0.9066 C 0 0 0 0 0 0 8.0725 1.3258 -0.0444 C 0 0 0 0 0 0 8.0764 2.3074 -1.0532 C 0 0 0 0 0 0 7.0385 3.2578 -1.1152 C 0 0 0 0 0 0 6.1242 14.8139 1.1635 H 0 0 0 0 0 0 5.7424 15.7941 2.5739 H 0 0 0 0 0 0 6.6493 14.3013 2.7860 H 0 0 0 0 0 0 6.5716 12.4958 1.2660 H 0 0 0 0 0 0 6.2701 10.1668 0.6235 H 0 0 0 0 0 0 2.4784 12.6577 2.6300 H 0 0 0 0 0 0 1.8577 9.3036 1.7496 H 0 0 0 0 0 0 5.0125 8.1771 0.3867 H 0 0 0 0 0 0 4.0084 6.3211 0.1282 H 0 0 0 0 0 0 0.3646 4.0919 -0.3603 H 0 0 0 0 0 0 3.1211 2.4862 -2.1523 H 0 0 0 0 0 0 3.1537 0.1682 -2.8888 H 0 0 0 0 0 0 -0.3476 1.7277 0.2628 H 0 0 0 0 0 0 -1.2014 -0.1351 1.3733 H 0 0 0 0 0 0 -2.1874 0.2887 -0.0483 H 0 0 0 0 0 0 -2.2449 -1.3363 0.6232 H 0 0 0 0 0 0 2.2690 -1.7154 -3.9899 H 0 0 0 0 0 0 3.3320 -2.1573 -2.6306 H 0 0 0 0 0 0 2.1395 -3.3000 -3.2367 H 0 0 0 0 0 0 3.6507 2.8091 0.2869 H 0 0 0 0 0 0 5.2216 2.2203 1.5984 H 0 0 0 0 0 0 7.0403 0.5522 1.6877 H 0 0 0 0 0 0 8.8702 0.5983 0.0048 H 0 0 0 0 0 0 8.8774 2.3341 -1.7782 H 0 0 0 0 0 0 7.0514 4.0119 -1.8904 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 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 12 13 1 0 0 0 12 44 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 45 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 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02869785 > 25.7187 > 0.000125296 > 1 $$$$ ZINC02869896 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 2.3096 14.2390 2.7073 C 0 0 0 0 0 0 2.1736 12.8668 2.3735 O 0 0 0 0 0 0 3.2644 12.2005 1.8519 C 0 0 0 0 0 0 4.5227 12.8134 1.6368 C 0 0 0 0 0 0 5.5921 12.0754 1.1015 C 0 0 0 0 0 0 5.4181 10.7192 0.7760 C 0 0 0 0 0 0 4.1758 10.0799 0.9794 C 0 0 0 0 0 0 3.0952 10.8343 1.5217 C 0 0 0 0 0 0 1.8655 10.2737 1.7410 O 0 0 0 0 0 0 4.0940 8.6508 0.6068 C 0 0 0 0 0 0 3.0291 7.9439 0.7431 N 0 0 0 0 0 0 3.1022 6.6475 0.3607 N 0 0 0 0 0 0 2.0729 5.7918 0.3500 C 0 0 0 0 0 0 0.9432 6.1594 0.6743 O 0 0 0 0 0 0 2.3953 4.4095 -0.0550 C 0 0 0 0 0 0 1.3555 3.6397 -0.4584 C 0 0 0 0 0 0 1.3947 2.2372 -0.9144 C 0 0 0 0 0 0 2.4003 1.7508 -1.7755 C 0 0 0 0 0 0 2.4182 0.3984 -2.1594 C 0 0 0 0 0 0 1.4265 -0.4973 -1.6900 C 0 0 0 0 0 0 0.4091 -0.0178 -0.8335 C 0 0 0 0 0 0 0.4028 1.3484 -0.4547 C 0 0 0 0 0 0 -0.5320 -0.9324 -0.4069 O 0 0 0 0 0 0 -1.5985 -0.4774 0.4119 C 0 0 0 0 0 0 1.3876 -1.8354 -2.0232 O 0 0 0 0 0 0 2.3783 -2.3447 -2.9028 C 0 0 0 0 0 0 3.6678 3.8064 0.0434 N 0 0 0 0 0 0 4.8868 4.2501 -0.3040 C 0 0 0 0 0 0 5.1211 5.3599 -0.7806 O 0 0 0 0 0 0 5.9804 3.2314 -0.1662 C 0 0 0 0 0 0 5.9764 2.2908 0.8921 C 0 0 0 0 0 0 7.0148 1.3457 1.0077 C 0 0 0 0 0 0 8.0691 1.3381 0.0750 C 0 0 0 0 0 0 8.0898 2.2808 -0.9701 C 0 0 0 0 0 0 7.0520 3.2262 -1.0866 C 0 0 0 0 0 0 3.0651 14.3887 3.4796 H 0 0 0 0 0 0 2.5597 14.8397 1.8318 H 0 0 0 0 0 0 1.3615 14.6074 3.0989 H 0 0 0 0 0 0 4.6928 13.8518 1.8749 H 0 0 0 0 0 0 6.5483 12.5520 0.9405 H 0 0 0 0 0 0 6.2541 10.1710 0.3654 H 0 0 0 0 0 0 1.8433 9.3601 1.4768 H 0 0 0 0 0 0 4.9945 8.1898 0.1955 H 0 0 0 0 0 0 3.9969 6.3283 -0.0112 H 0 0 0 0 0 0 0.3654 4.0791 -0.4865 H 0 0 0 0 0 0 3.1570 2.4146 -2.1676 H 0 0 0 0 0 0 3.2046 0.0723 -2.8221 H 0 0 0 0 0 0 -0.3581 1.7378 0.2040 H 0 0 0 0 0 0 -2.2614 -1.3135 0.6343 H 0 0 0 0 0 0 -1.2328 -0.0860 1.3621 H 0 0 0 0 0 0 -2.1911 0.2872 -0.0922 H 0 0 0 0 0 0 3.3783 -2.2426 -2.4793 H 0 0 0 0 0 0 2.1982 -3.4068 -3.0686 H 0 0 0 0 0 0 2.3422 -1.8493 -3.8739 H 0 0 0 0 0 0 3.6398 2.8246 0.2707 H 0 0 0 0 0 0 5.1882 2.2890 1.6316 H 0 0 0 0 0 0 7.0071 0.6288 1.8166 H 0 0 0 0 0 0 8.8667 0.6146 0.1659 H 0 0 0 0 0 0 8.9036 2.2816 -1.6812 H 0 0 0 0 0 0 7.0778 3.9504 -1.8895 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 41 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 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 12 13 1 0 0 0 12 44 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 45 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 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02869896 > 26.1407 > 7.67148e-05 > 1 $$$$ ZINC02871605 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.2361 4.5396 -5.7907 C 0 0 0 0 0 0 0.3914 4.2770 -4.5578 C 0 0 0 0 0 0 0.8491 3.3633 -3.5849 C 0 0 0 0 0 0 0.0719 3.1093 -2.4410 C 0 0 0 0 0 0 -1.1571 3.7658 -2.2535 C 0 0 0 0 0 0 -1.6164 4.6787 -3.2234 C 0 0 0 0 0 0 -0.8444 4.9444 -4.3841 C 0 0 0 0 0 0 -1.2247 5.8302 -5.3680 O 0 0 0 0 0 0 -2.4904 6.4812 -5.2497 C 0 0 0 0 0 0 -2.6929 7.4252 -6.4373 C 0 0 0 0 0 0 -3.6630 8.1796 -6.4529 O 0 0 0 0 0 0 -1.7607 7.3556 -7.3989 N 0 0 0 0 0 0 -1.5839 8.1346 -8.5721 C 0 0 0 0 0 0 -2.6139 8.9046 -9.1640 C 0 0 0 0 0 0 -2.3650 9.6387 -10.3402 C 0 0 0 0 0 0 -1.0916 9.6059 -10.9394 C 0 0 0 0 0 0 -0.0649 8.8357 -10.3618 C 0 0 0 0 0 0 -0.3087 8.1035 -9.1839 C 0 0 0 0 0 0 1.0033 7.1478 -8.4785 S 0 0 0 0 0 0 1.7324 8.3485 -7.4149 C 0 0 0 0 0 0 2.7400 9.1998 -7.9081 C 0 0 0 0 0 0 3.3237 10.1620 -7.0606 C 0 0 0 0 0 0 2.9011 10.2701 -5.7207 C 0 0 0 0 0 0 1.8958 9.4148 -5.2274 C 0 0 0 0 0 0 1.3118 8.4526 -6.0740 C 0 0 0 0 0 0 0.6822 1.9776 -1.1937 S 0 0 0 0 0 0 0.7574 0.6287 -1.7685 O 0 0 0 0 0 0 -0.0351 2.2284 0.0645 O 0 0 0 0 0 0 2.2971 2.4962 -0.9576 N 0 0 1 0 0 0 2.5172 3.7564 -0.2504 C 0 0 0 0 0 0 4.0082 4.1353 -0.2728 C 0 0 0 0 0 0 4.2172 5.5437 0.3002 C 0 0 0 0 0 0 4.8719 3.1113 0.4830 C 0 0 0 0 0 0 0.6248 4.4985 -6.6927 H 0 0 0 0 0 0 1.6948 5.5262 -5.7316 H 0 0 0 0 0 0 2.0318 3.8016 -5.8946 H 0 0 0 0 0 0 1.7925 2.8493 -3.6997 H 0 0 0 0 0 0 -1.7391 3.5653 -1.3655 H 0 0 0 0 0 0 -2.5649 5.1626 -3.0474 H 0 0 0 0 0 0 -3.3015 5.7516 -5.2386 H 0 0 0 0 0 0 -2.5375 7.0701 -4.3326 H 0 0 0 0 0 0 -1.0100 6.7073 -7.1983 H 0 0 0 0 0 0 -3.6050 8.9414 -8.7375 H 0 0 0 0 0 0 -3.1568 10.2252 -10.7839 H 0 0 0 0 0 0 -0.9036 10.1682 -11.8427 H 0 0 0 0 0 0 0.9115 8.8063 -10.8222 H 0 0 0 0 0 0 3.0639 9.1161 -8.9350 H 0 0 0 0 0 0 4.0952 10.8170 -7.4388 H 0 0 0 0 0 0 3.3483 11.0092 -5.0711 H 0 0 0 0 0 0 1.5718 9.4968 -4.2000 H 0 0 0 0 0 0 0.5437 7.7983 -5.6903 H 0 0 0 0 0 0 2.8195 1.7303 -0.5369 H 0 0 0 0 0 0 1.9221 4.5365 -0.7278 H 0 0 0 0 0 0 2.1511 3.6644 0.7741 H 0 0 0 0 0 0 4.3397 4.1558 -1.3128 H 0 0 0 0 0 0 3.9036 5.5999 1.3433 H 0 0 0 0 0 0 5.2663 5.8373 0.2524 H 0 0 0 0 0 0 3.6460 6.2856 -0.2589 H 0 0 0 0 0 0 5.9226 3.4027 0.4743 H 0 0 0 0 0 0 4.5624 3.0211 1.5249 H 0 0 0 0 0 0 4.8123 2.1215 0.0304 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 26 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 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 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 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 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 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 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 31 32 1 0 0 0 31 33 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 M END > ZINC02871605 > -18.7577 > 8.495e-05 > 1 > 29_R_26_30_52 $$$$ ZINC02874551 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 7.3916 -2.7035 5.0241 C 0 0 0 0 0 0 6.6973 -1.3410 4.9888 C 0 0 0 0 0 0 6.8073 -0.8180 3.6731 O 0 0 0 0 0 0 6.2481 0.4126 3.4084 C 0 0 0 0 0 0 6.3823 0.9031 2.0954 C 0 0 0 0 0 0 5.8407 2.1498 1.7307 C 0 0 0 0 0 0 5.1451 2.9278 2.6797 C 0 0 0 0 0 0 5.0192 2.4500 3.9997 C 0 0 0 0 0 0 5.5614 1.2019 4.3633 C 0 0 0 0 0 0 4.6076 4.1186 2.3626 N 0 0 0 0 0 0 3.9807 4.6680 0.8539 S 0 0 0 0 0 0 5.1320 4.7723 -0.0543 O 0 0 0 0 0 0 3.1631 5.8389 1.2000 O 0 0 0 0 0 0 2.9065 3.3309 0.3339 C 0 0 0 0 0 0 1.6521 3.1742 0.9507 C 0 0 0 0 0 0 0.8130 2.1119 0.5604 C 0 0 0 0 0 0 1.2177 1.2041 -0.4405 C 0 0 0 0 0 0 2.4834 1.3752 -1.0577 C 0 0 0 0 0 0 3.3246 2.4379 -0.6705 C 0 0 0 0 0 0 0.3341 0.1969 -0.7522 O 0 0 0 0 0 0 0.7135 -0.7584 -1.7433 C 0 0 0 0 0 0 -0.4029 -1.7919 -1.9159 C 0 0 0 0 0 0 -0.2597 -2.7029 -2.7283 O 0 0 0 0 0 0 -1.4840 -1.6141 -1.1409 N 0 0 0 0 0 0 -2.6932 -2.3519 -1.0263 C 0 0 0 0 0 0 -2.9773 -3.5223 -1.7718 C 0 0 0 0 0 0 -4.2009 -4.1962 -1.5984 C 0 0 0 0 0 0 -5.1502 -3.7115 -0.6807 C 0 0 0 0 0 0 -4.8769 -2.5497 0.0650 C 0 0 0 0 0 0 -3.6535 -1.8665 -0.1052 C 0 0 0 0 0 0 -3.3002 -0.3980 0.8354 S 0 0 0 0 0 0 -4.8409 0.1785 1.6007 C 0 0 0 0 0 0 6.9285 -3.3951 4.3201 H 0 0 0 0 0 0 8.4449 -2.6108 4.7584 H 0 0 0 0 0 0 7.3336 -3.1466 6.0182 H 0 0 0 0 0 0 7.1709 -0.6694 5.7066 H 0 0 0 0 0 0 5.6485 -1.4567 5.2666 H 0 0 0 0 0 0 6.9136 0.3162 1.3606 H 0 0 0 0 0 0 5.9811 2.5016 0.7196 H 0 0 0 0 0 0 4.4984 3.0308 4.7469 H 0 0 0 0 0 0 5.4364 0.8727 5.3830 H 0 0 0 0 0 0 4.3173 4.7012 3.1299 H 0 0 0 0 0 0 1.3432 3.8695 1.7173 H 0 0 0 0 0 0 -0.1511 1.9897 1.0333 H 0 0 0 0 0 0 2.8343 0.7072 -1.8297 H 0 0 0 0 0 0 4.2896 2.5723 -1.1374 H 0 0 0 0 0 0 0.8860 -0.2702 -2.7036 H 0 0 0 0 0 0 1.6257 -1.2793 -1.4485 H 0 0 0 0 0 0 -1.4246 -0.8055 -0.5336 H 0 0 0 0 0 0 -2.2748 -3.9269 -2.4838 H 0 0 0 0 0 0 -4.4078 -5.0884 -2.1719 H 0 0 0 0 0 0 -6.0875 -4.2322 -0.5475 H 0 0 0 0 0 0 -5.6165 -2.1999 0.7669 H 0 0 0 0 0 0 -5.1971 -0.5382 2.3407 H 0 0 0 0 0 0 -4.6722 1.1301 2.1050 H 0 0 0 0 0 0 -5.6137 0.3238 0.8455 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 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 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 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 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 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 > ZINC02874551 > -16.2671 > 6.33717e-05 > 1 $$$$ ZINC02874792 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 6.9516 2.1609 1.5629 C 0 0 0 0 0 0 5.5749 2.8202 1.6521 C 0 0 0 0 0 0 4.6126 1.9177 1.1342 O 0 0 0 0 0 0 3.2937 2.4354 1.1709 C 0 0 0 0 0 0 2.3415 1.3863 0.5850 C 0 0 0 0 0 0 0.8788 1.8525 0.5894 C 0 0 0 0 0 0 0.0081 0.8280 0.0094 N 0 0 2 0 0 0 -1.6286 1.2372 -0.2908 S 0 0 0 0 0 0 -2.3071 -0.0048 -0.6810 O 0 0 0 0 0 0 -2.0893 2.0248 0.8615 O 0 0 0 0 0 0 -1.5273 2.3169 -1.7172 C 0 0 0 0 0 0 -2.2681 3.5129 -1.7421 C 0 0 0 0 0 0 -2.1692 4.3728 -2.8541 C 0 0 0 0 0 0 -1.3194 4.0494 -3.9356 C 0 0 0 0 0 0 -0.5820 2.8391 -3.9011 C 0 0 0 0 0 0 -0.6831 1.9777 -2.7905 C 0 0 0 0 0 0 -1.2816 4.9547 -5.0288 N 0 0 0 0 0 0 -0.3429 5.1071 -5.9769 C 0 0 0 0 0 0 0.7097 4.4753 -6.0368 O 0 0 0 0 0 0 -0.6810 6.1783 -6.9734 C 0 0 0 0 0 0 -1.9665 6.1680 -7.5559 C 0 0 0 0 0 0 -2.3095 7.1441 -8.5054 C 0 0 0 0 0 0 -1.4435 8.1062 -8.8698 N 0 0 0 0 0 0 -0.2109 8.1417 -8.3310 C 0 0 0 0 0 0 0.2317 7.1953 -7.3676 C 0 0 0 0 0 0 1.5429 7.3099 -6.8356 C 0 0 0 0 0 0 2.4026 8.3412 -7.2561 C 0 0 0 0 0 0 1.9645 9.2733 -8.2103 C 0 0 0 0 0 0 0.6652 9.1667 -8.7366 C 0 0 0 0 0 0 -3.6366 7.1774 -9.1597 C 0 0 0 0 0 0 -4.7983 6.7500 -8.4743 C 0 0 0 0 0 0 -6.0613 6.7685 -9.0992 C 0 0 0 0 0 0 -6.1827 7.2163 -10.4272 C 0 0 0 0 0 0 -5.0398 7.6467 -11.1251 C 0 0 0 0 0 0 -3.7805 7.6260 -10.4939 C 0 0 0 0 0 0 6.9785 1.2353 2.1381 H 0 0 0 0 0 0 7.2020 1.9199 0.5296 H 0 0 0 0 0 0 7.7274 2.8206 1.9513 H 0 0 0 0 0 0 5.5686 3.7501 1.0813 H 0 0 0 0 0 0 5.3448 3.0656 2.6901 H 0 0 0 0 0 0 3.2367 3.3594 0.5931 H 0 0 0 0 0 0 3.0111 2.6683 2.1989 H 0 0 0 0 0 0 2.4387 0.4611 1.1544 H 0 0 0 0 0 0 2.6514 1.1554 -0.4352 H 0 0 0 0 0 0 0.7774 2.7767 0.0185 H 0 0 0 0 0 0 0.5458 2.0687 1.6062 H 0 0 0 0 0 0 0.0285 -0.0449 0.5345 H 0 0 0 0 0 0 -2.9078 3.7607 -0.9071 H 0 0 0 0 0 0 -2.7458 5.2866 -2.8602 H 0 0 0 0 0 0 0.0625 2.5459 -4.7171 H 0 0 0 0 0 0 -0.1207 1.0559 -2.7550 H 0 0 0 0 0 0 -2.0283 5.6281 -5.0912 H 0 0 0 0 0 0 -2.6709 5.3832 -7.3201 H 0 0 0 0 0 0 1.9201 6.6116 -6.1035 H 0 0 0 0 0 0 3.4019 8.4135 -6.8474 H 0 0 0 0 0 0 2.6211 10.0666 -8.5384 H 0 0 0 0 0 0 0.3199 9.8799 -9.4687 H 0 0 0 0 0 0 -4.7274 6.4141 -7.4512 H 0 0 0 0 0 0 -6.9378 6.4416 -8.5586 H 0 0 0 0 0 0 -7.1499 7.2325 -10.9089 H 0 0 0 0 0 0 -5.1260 7.9939 -12.1447 H 0 0 0 0 0 0 -2.9083 7.9579 -11.0390 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 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 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 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 53 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 2 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 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC02874792 > -33.1956 > 6.04539e-05 > 1 > 7_R_8_6_47 $$$$ ZINC02877922 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -6.4218 -5.2884 -3.4127 C 0 0 0 0 0 0 -6.3118 -5.6373 -1.9380 C 0 0 0 0 0 0 -6.7484 -6.9102 -1.5181 C 0 0 0 0 0 0 -6.6772 -7.2759 -0.1641 C 0 0 0 0 0 0 -6.1681 -6.3718 0.7828 C 0 0 0 0 0 0 -5.7139 -5.0932 0.3817 C 0 0 0 0 0 0 -5.7880 -4.7210 -0.9873 C 0 0 0 0 0 0 -5.3017 -3.3380 -1.4140 C 0 0 0 0 0 0 -5.2159 -4.1330 1.3065 N 0 0 0 0 0 0 -4.7595 -4.2777 2.5626 C 0 0 0 0 0 0 -4.7023 -5.3444 3.1691 O 0 0 0 0 0 0 -4.2662 -3.0060 3.2537 C 0 0 0 0 0 0 -4.5798 -1.4593 2.3290 S 0 0 0 0 0 0 -3.7978 -0.3127 3.4200 C 0 0 0 0 0 0 -3.2859 -0.6428 4.6081 N 0 0 0 0 0 0 -2.7548 0.5154 5.1193 N 0 0 0 0 0 0 -3.0074 1.4572 4.2050 C 0 0 0 0 0 0 -3.6802 0.9996 3.1247 N 0 0 0 0 0 0 -4.1462 1.7224 1.9467 C 0 0 0 0 0 0 -3.0131 2.1247 1.0254 C 0 0 0 0 0 0 -2.7805 3.3781 0.6072 C 0 0 0 0 0 0 -2.5426 2.8868 4.3607 C 0 0 1 0 0 0 -2.9716 3.4901 3.5627 H 0 0 0 0 0 0 -2.9847 3.5039 5.7000 C 0 0 0 0 0 0 -2.3893 4.7846 5.8681 O 0 0 0 0 0 0 -1.0928 3.0331 4.2429 N 0 0 0 0 0 0 -0.1948 2.2785 3.5981 C 0 0 0 0 0 0 -0.4853 1.3856 2.8046 O 0 0 0 0 0 0 1.2362 2.6776 3.8171 C 0 0 0 0 0 0 1.6735 3.1752 5.0679 C 0 0 0 0 0 0 3.0229 3.5328 5.2597 C 0 0 0 0 0 0 3.9474 3.3879 4.2079 C 0 0 0 0 0 0 3.5243 2.8780 2.9658 C 0 0 0 0 0 0 2.1753 2.5200 2.7739 C 0 0 0 0 0 0 -7.0095 -4.3805 -3.5499 H 0 0 0 0 0 0 -5.4319 -5.1374 -3.8439 H 0 0 0 0 0 0 -6.9100 -6.0842 -3.9758 H 0 0 0 0 0 0 -7.1458 -7.6167 -2.2326 H 0 0 0 0 0 0 -7.0182 -8.2504 0.1531 H 0 0 0 0 0 0 -6.1450 -6.6820 1.8162 H 0 0 0 0 0 0 -4.3036 -3.1470 -1.0186 H 0 0 0 0 0 0 -5.2350 -3.2126 -2.4925 H 0 0 0 0 0 0 -5.9763 -2.5711 -1.0327 H 0 0 0 0 0 0 -5.1451 -3.1878 0.9615 H 0 0 0 0 0 0 -3.1943 -3.1111 3.4252 H 0 0 0 0 0 0 -4.7415 -2.9421 4.2331 H 0 0 0 0 0 0 -4.7096 2.5977 2.2709 H 0 0 0 0 0 0 -4.8458 1.1041 1.3854 H 0 0 0 0 0 0 -2.3562 1.3291 0.6983 H 0 0 0 0 0 0 -3.4085 4.2040 0.9072 H 0 0 0 0 0 0 -1.9478 3.5944 -0.0470 H 0 0 0 0 0 0 -4.0721 3.5829 5.7426 H 0 0 0 0 0 0 -2.6778 2.8683 6.5329 H 0 0 0 0 0 0 -2.6793 5.1493 6.6931 H 0 0 0 0 0 0 -0.7357 3.7978 4.7961 H 0 0 0 0 0 0 0.9831 3.2747 5.8931 H 0 0 0 0 0 0 3.3511 3.9116 6.2170 H 0 0 0 0 0 0 4.9828 3.6586 4.3563 H 0 0 0 0 0 0 4.2345 2.7558 2.1607 H 0 0 0 0 0 0 1.8570 2.1206 1.8209 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 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 9 1 0 0 0 7 8 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 13 1 0 0 0 12 45 1 0 0 0 12 46 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 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 26 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 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 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC02877922 > 22_S_26_24_17_23 > -31.6319 > 9.34354e-05 > 1 > 22_S_26_24_17_23 $$$$ ZINC02877923 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 14.1873 3.5102 6.6049 C 0 0 0 0 0 0 13.9545 2.9381 5.2166 C 0 0 0 0 0 0 14.5117 1.6804 4.9088 C 0 0 0 0 0 0 14.3389 1.1189 3.6333 C 0 0 0 0 0 0 13.6066 1.8106 2.6545 C 0 0 0 0 0 0 13.0258 3.0670 2.9472 C 0 0 0 0 0 0 13.2017 3.6375 4.2366 C 0 0 0 0 0 0 12.5794 4.9944 4.5574 C 0 0 0 0 0 0 12.2987 3.8084 1.9752 N 0 0 0 0 0 0 11.6492 3.3782 0.8806 C 0 0 0 0 0 0 11.5510 2.2013 0.5380 O 0 0 0 0 0 0 10.9437 4.4630 0.0711 C 0 0 0 0 0 0 9.2943 4.8247 0.7371 S 0 0 0 0 0 0 8.5421 3.3207 0.2157 C 0 0 0 0 0 0 8.4211 2.9794 -1.0690 N 0 0 0 0 0 0 7.8406 1.7343 -1.0645 N 0 0 0 0 0 0 7.6853 1.4188 0.2258 C 0 0 0 0 0 0 8.0696 2.3970 1.0753 N 0 0 0 0 0 0 7.9931 2.4487 2.5277 C 0 0 0 0 0 0 9.1950 1.8163 3.1995 C 0 0 0 0 0 0 9.8871 2.3865 4.1963 C 0 0 0 0 0 0 7.1013 0.0997 0.6751 C 0 0 2 0 0 0 7.2611 -0.0139 1.7463 H 0 0 0 0 0 0 7.7715 -1.1026 -0.0159 C 0 0 0 0 0 0 7.0644 -2.3000 0.2830 O 0 0 0 0 0 0 5.6590 0.0211 0.4620 N 0 0 0 0 0 0 4.7402 0.9906 0.5229 C 0 0 0 0 0 0 4.9569 2.1080 0.9876 O 0 0 0 0 0 0 3.3595 0.5848 0.0942 C 0 0 0 0 0 0 2.2326 1.1617 0.7203 C 0 0 0 0 0 0 0.9303 0.8015 0.3215 C 0 0 0 0 0 0 0.7447 -0.1324 -0.7155 C 0 0 0 0 0 0 1.8613 -0.7002 -1.3580 C 0 0 0 0 0 0 3.1640 -0.3405 -0.9589 C 0 0 0 0 0 0 14.5972 4.5186 6.5429 H 0 0 0 0 0 0 13.2528 3.5434 7.1654 H 0 0 0 0 0 0 14.8937 2.9039 7.1725 H 0 0 0 0 0 0 15.0835 1.1388 5.6487 H 0 0 0 0 0 0 14.7757 0.1589 3.4001 H 0 0 0 0 0 0 13.5102 1.3602 1.6780 H 0 0 0 0 0 0 11.5783 5.0800 4.1344 H 0 0 0 0 0 0 12.4671 5.1662 5.6263 H 0 0 0 0 0 0 13.1977 5.7946 4.1506 H 0 0 0 0 0 0 12.1824 4.7870 2.1804 H 0 0 0 0 0 0 10.8662 4.1493 -0.9707 H 0 0 0 0 0 0 11.5385 5.3760 0.0759 H 0 0 0 0 0 0 7.8839 3.4873 2.8415 H 0 0 0 0 0 0 7.0828 1.9450 2.8529 H 0 0 0 0 0 0 9.4996 0.8428 2.8416 H 0 0 0 0 0 0 9.6181 3.3561 4.5882 H 0 0 0 0 0 0 10.7414 1.8887 4.6338 H 0 0 0 0 0 0 7.7737 -0.9698 -1.0995 H 0 0 0 0 0 0 8.8141 -1.1859 0.2954 H 0 0 0 0 0 0 7.5182 -3.0271 -0.1205 H 0 0 0 0 0 0 5.3529 -0.8965 0.1747 H 0 0 0 0 0 0 2.3703 1.8859 1.5114 H 0 0 0 0 0 0 0.0748 1.2465 0.8088 H 0 0 0 0 0 0 -0.2541 -0.4058 -1.0239 H 0 0 0 0 0 0 1.7184 -1.4068 -2.1628 H 0 0 0 0 0 0 4.0088 -0.7711 -1.4768 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 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 9 1 0 0 0 7 8 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 13 1 0 0 0 12 45 1 0 0 0 12 46 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 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 26 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 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 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC02877923 > 22_R_26_24_17_23 > -34.2923 > 9.23662e-05 > 1 > 22_R_26_24_17_23 $$$$ ZINC02879622 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 9.4041 -0.7799 -1.2669 C 0 0 0 0 0 0 8.3458 -0.9625 -0.1916 C 0 0 0 0 0 0 7.2312 -0.0978 -0.1832 C 0 0 0 0 0 0 6.2264 -0.2311 0.7942 C 0 0 0 0 0 0 6.3370 -1.2414 1.7682 C 0 0 0 0 0 0 7.4471 -2.1060 1.7695 C 0 0 0 0 0 0 8.4608 -1.9815 0.7877 C 0 0 0 0 0 0 9.6159 -2.8127 0.7518 N 0 0 0 0 0 0 9.8981 -3.9452 1.4179 C 0 0 0 0 0 0 9.1286 -4.5280 2.1791 O 0 0 0 0 0 0 11.2939 -4.5270 1.1905 C 0 0 0 0 0 0 12.3782 -3.7237 1.7540 N 0 0 0 0 0 0 12.8501 -4.0599 2.9697 C 0 0 0 0 0 0 13.9483 -4.9376 3.0637 C 0 0 0 0 0 0 14.4468 -5.3411 4.3217 C 0 0 0 0 0 0 13.8213 -4.8499 5.4901 C 0 0 0 0 0 0 12.7210 -3.9752 5.4029 C 0 0 0 0 0 0 12.2233 -3.5753 4.1414 C 0 0 0 0 0 0 11.1656 -2.7050 4.0041 O 0 0 0 0 0 0 10.1467 -2.7652 4.9912 C 0 0 0 0 0 0 15.5981 -6.2605 4.4127 N 0 3 0 0 0 0 16.0305 -6.5349 5.5276 O 0 0 0 0 0 0 16.0642 -6.7111 3.3716 O 0 5 0 0 0 0 12.9551 -2.3763 0.8369 S 0 0 0 0 0 0 14.4133 -2.5255 0.7756 O 0 0 0 0 0 0 12.1414 -2.3196 -0.3860 O 0 0 0 0 0 0 12.5430 -0.9419 1.8712 C 0 0 0 0 0 0 5.0297 0.6999 0.7887 C 0 0 0 0 0 0 3.8023 0.1036 -0.4064 S 0 0 0 0 0 0 2.3238 1.0418 -0.1717 C 0 0 0 0 0 0 1.0961 0.4898 -0.5863 C 0 0 0 0 0 0 -0.1002 1.2133 -0.4133 C 0 0 0 0 0 0 -0.0698 2.4939 0.1724 C 0 0 0 0 0 0 1.1575 3.0507 0.5824 C 0 0 0 0 0 0 2.3544 2.3273 0.4101 C 0 0 0 0 0 0 10.3254 -0.3940 -0.8308 H 0 0 0 0 0 0 9.6215 -1.7255 -1.7647 H 0 0 0 0 0 0 9.0757 -0.0761 -2.0319 H 0 0 0 0 0 0 7.1361 0.6709 -0.9366 H 0 0 0 0 0 0 5.5686 -1.3620 2.5177 H 0 0 0 0 0 0 7.4938 -2.8579 2.5414 H 0 0 0 0 0 0 10.3511 -2.5128 0.1200 H 0 0 0 0 0 0 11.3176 -5.5298 1.6196 H 0 0 0 0 0 0 11.4527 -4.6720 0.1216 H 0 0 0 0 0 0 14.4158 -5.3000 2.1589 H 0 0 0 0 0 0 14.1886 -5.1440 6.4632 H 0 0 0 0 0 0 12.2765 -3.6109 6.3166 H 0 0 0 0 0 0 9.2625 -2.2447 4.6230 H 0 0 0 0 0 0 9.8554 -3.7947 5.2059 H 0 0 0 0 0 0 10.4572 -2.2774 5.9154 H 0 0 0 0 0 0 13.0731 -1.0249 2.8170 H 0 0 0 0 0 0 12.8548 -0.0387 1.3520 H 0 0 0 0 0 0 11.4696 -0.9224 2.0500 H 0 0 0 0 0 0 5.3477 1.7086 0.5244 H 0 0 0 0 0 0 4.5819 0.7436 1.7821 H 0 0 0 0 0 0 1.0730 -0.4922 -1.0362 H 0 0 0 0 0 0 -1.0397 0.7849 -0.7313 H 0 0 0 0 0 0 -0.9874 3.0497 0.3041 H 0 0 0 0 0 0 1.1811 4.0352 1.0266 H 0 0 0 0 0 0 3.2853 2.7745 0.7207 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 39 1 0 0 0 4 5 1 0 0 0 4 28 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 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 21 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 1 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC02879622 > -68.2204 > 8.1874e-05 > 1 $$$$ ZINC02880889 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.7260 0.5802 -1.1384 C 0 0 0 0 0 0 0.4380 1.3572 -0.9341 C 0 0 0 0 0 0 0.1459 2.4472 -1.7792 C 0 0 0 0 0 0 -1.0413 3.1840 -1.6131 C 0 0 0 0 0 0 -1.9602 2.8324 -0.5976 C 0 0 0 0 0 0 -1.6598 1.7491 0.2541 C 0 0 0 0 0 0 -0.4712 1.0068 0.0914 C 0 0 0 0 0 0 -0.1874 -0.1588 1.0223 C 0 0 0 0 0 0 -3.1709 3.5334 -0.3527 N 0 0 0 0 0 0 -3.8853 4.3194 -1.1804 C 0 0 0 0 0 0 -3.5664 4.5898 -2.3370 O 0 0 0 0 0 0 -5.1859 4.9008 -0.6211 C 0 0 0 0 0 0 -6.0668 3.7718 -0.1722 C 0 0 0 0 0 0 -6.0651 3.3270 1.0871 N 0 0 0 0 0 0 -6.9584 2.2836 1.1056 N 0 0 0 0 0 0 -7.4303 2.1835 -0.1404 C 0 0 0 0 0 0 -6.9080 3.0958 -0.9869 N 0 0 0 0 0 0 -7.1723 3.2709 -2.4087 C 0 0 0 0 0 0 -6.2782 2.4008 -3.2694 C 0 0 0 0 0 0 -6.7148 1.3800 -4.0223 C 0 0 0 0 0 0 -8.6148 0.9850 -0.6631 S 0 0 0 0 0 0 -8.6486 -0.0636 0.8328 C 0 0 0 0 0 0 -9.5288 -1.3093 0.7258 C 0 0 0 0 0 0 -9.5836 -2.0799 1.6805 O 0 0 0 0 0 0 -10.1943 -1.4802 -0.4271 N 0 0 0 0 0 0 -11.0664 -2.5237 -0.8034 C 0 0 0 0 0 0 -11.5966 -2.4503 -2.0289 N 0 0 0 0 0 0 -12.4274 -3.5481 -2.2413 C 0 0 0 0 0 0 -13.1664 -3.8283 -3.4106 C 0 0 0 0 0 0 -13.9766 -4.9771 -3.5076 C 0 0 0 0 0 0 -14.0612 -5.8731 -2.4249 C 0 0 0 0 0 0 -13.3359 -5.6212 -1.2448 C 0 0 0 0 0 0 -12.5297 -4.4711 -1.1582 C 0 0 0 0 0 0 -11.5304 -3.9222 0.1839 S 0 0 0 0 0 0 2.3473 0.6287 -0.2440 H 0 0 0 0 0 0 1.5104 -0.4659 -1.3563 H 0 0 0 0 0 0 2.3058 0.9817 -1.9699 H 0 0 0 0 0 0 0.8332 2.7303 -2.5631 H 0 0 0 0 0 0 -1.2212 4.0195 -2.2726 H 0 0 0 0 0 0 -2.3511 1.4763 1.0387 H 0 0 0 0 0 0 0.7405 0.0070 1.5698 H 0 0 0 0 0 0 -0.9863 -0.2918 1.7522 H 0 0 0 0 0 0 -0.0958 -1.0858 0.4559 H 0 0 0 0 0 0 -3.6084 3.3422 0.5387 H 0 0 0 0 0 0 -4.9605 5.5492 0.2258 H 0 0 0 0 0 0 -5.6891 5.5140 -1.3673 H 0 0 0 0 0 0 -8.2212 3.0441 -2.6041 H 0 0 0 0 0 0 -7.0328 4.3145 -2.6873 H 0 0 0 0 0 0 -5.2216 2.6340 -3.2635 H 0 0 0 0 0 0 -6.0269 0.7959 -4.6168 H 0 0 0 0 0 0 -7.7606 1.1103 -4.0572 H 0 0 0 0 0 0 -7.6335 -0.3877 1.0651 H 0 0 0 0 0 0 -8.9960 0.5290 1.6799 H 0 0 0 0 0 0 -10.0458 -0.7615 -1.1194 H 0 0 0 0 0 0 -13.1010 -3.1411 -4.2397 H 0 0 0 0 0 0 -14.5335 -5.1705 -4.4139 H 0 0 0 0 0 0 -14.6839 -6.7549 -2.5010 H 0 0 0 0 0 0 -13.3922 -6.3007 -0.4068 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 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 13 1 0 0 0 12 45 1 0 0 0 12 46 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 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 34 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 M END > ZINC02880889 > -21.3909 > 9.81564e-05 > 1 $$$$ ZINC02881142 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.7340 -1.1395 -4.4389 C 0 0 0 0 0 0 4.1738 -0.2461 -3.4269 O 0 0 0 0 0 0 4.9048 0.8630 -3.8035 C 0 0 0 0 0 0 5.3069 1.1309 -5.1356 C 0 0 0 0 0 0 6.0571 2.2838 -5.4354 C 0 0 0 0 0 0 6.4167 3.1769 -4.4102 C 0 0 0 0 0 0 6.0235 2.9211 -3.0838 C 0 0 0 0 0 0 5.2602 1.7690 -2.7791 C 0 0 0 0 0 0 4.8272 1.4233 -1.4731 N 0 0 0 0 0 0 4.7349 2.1752 -0.3623 C 0 0 0 0 0 0 5.0816 3.3529 -0.2848 O 0 0 0 0 0 0 4.1629 1.4933 0.8832 C 0 0 0 0 0 0 2.7964 0.9594 0.5693 C 0 0 0 0 0 0 2.5853 -0.3065 0.2010 N 0 0 0 0 0 0 1.2291 -0.4057 0.0023 N 0 0 0 0 0 0 0.7307 0.8043 0.2705 C 0 0 0 0 0 0 1.6706 1.7042 0.6279 N 0 0 0 0 0 0 1.5161 3.1080 0.9821 C 0 0 0 0 0 0 1.4415 3.3150 2.4808 C 0 0 0 0 0 0 2.3185 4.0441 3.1874 C 0 0 0 0 0 0 -0.9826 1.2167 0.1846 S 0 0 0 0 0 0 -1.6206 -0.3372 -0.5350 C 0 0 0 0 0 0 -3.1227 -0.3460 -0.8201 C 0 0 0 0 0 0 -3.6115 -1.3165 -1.3925 O 0 0 0 0 0 0 -3.8199 0.7271 -0.4156 N 0 0 0 0 0 0 -5.2010 0.9880 -0.5406 C 0 0 0 0 0 0 -5.6390 2.1518 -0.0488 N 0 0 0 0 0 0 -7.0135 2.2529 -0.2510 C 0 0 0 0 0 0 -7.8409 3.3320 0.1273 C 0 0 0 0 0 0 -9.2258 3.3194 -0.1325 C 0 0 0 0 0 0 -9.8110 2.2155 -0.7814 C 0 0 0 0 0 0 -9.0121 1.1237 -1.1711 C 0 0 0 0 0 0 -7.6301 1.1462 -0.9071 C 0 0 0 0 0 0 -6.4147 -0.0716 -1.2825 S 0 0 0 0 0 0 3.1453 -1.9357 -3.9832 H 0 0 0 0 0 0 3.0977 -0.6354 -5.1676 H 0 0 0 0 0 0 4.5759 -1.6049 -4.9530 H 0 0 0 0 0 0 5.0546 0.4657 -5.9467 H 0 0 0 0 0 0 6.3605 2.4811 -6.4534 H 0 0 0 0 0 0 6.9973 4.0592 -4.6383 H 0 0 0 0 0 0 6.3242 3.6192 -2.3175 H 0 0 0 0 0 0 4.4323 0.4918 -1.4172 H 0 0 0 0 0 0 4.1127 2.1945 1.7156 H 0 0 0 0 0 0 4.8170 0.6760 1.1874 H 0 0 0 0 0 0 2.3455 3.6759 0.5588 H 0 0 0 0 0 0 0.6122 3.5048 0.5197 H 0 0 0 0 0 0 0.6176 2.8355 2.9916 H 0 0 0 0 0 0 3.1533 4.5396 2.7112 H 0 0 0 0 0 0 2.2139 4.1577 4.2569 H 0 0 0 0 0 0 -1.0972 -0.5391 -1.4703 H 0 0 0 0 0 0 -1.3980 -1.1646 0.1397 H 0 0 0 0 0 0 -3.2767 1.4482 0.0350 H 0 0 0 0 0 0 -7.3916 4.1774 0.6244 H 0 0 0 0 0 0 -9.8392 4.1579 0.1668 H 0 0 0 0 0 0 -10.8748 2.2074 -0.9801 H 0 0 0 0 0 0 -9.4487 0.2706 -1.6698 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 43 1 0 0 0 12 44 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 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 34 1 0 0 0 26 27 2 0 0 0 27 28 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 56 1 0 0 0 33 34 1 0 0 0 M END > ZINC02881142 > -23.349 > 7.89535e-05 > 1 $$$$ ZINC02881554 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.9900 -1.5530 -2.6636 C 0 0 0 0 0 0 -4.1000 -0.4810 -1.5647 C 0 0 0 0 0 0 -5.5665 -0.3385 -1.1094 C 0 0 0 0 0 0 -3.1028 -0.7575 -0.4105 C 0 0 1 0 0 0 -2.1465 -1.0348 -0.8541 H 0 0 0 0 0 0 -2.8606 0.4307 0.4964 C 0 0 0 0 0 0 -3.7276 0.8173 1.4396 N 0 0 0 0 0 0 -3.1485 1.9024 2.0507 N 0 0 0 0 0 0 -1.9802 2.0820 1.4309 C 0 0 0 0 0 0 -1.7559 1.2060 0.4304 N 0 0 0 0 0 0 -0.6053 1.1189 -0.4572 C 0 0 0 0 0 0 0.4801 0.2243 0.1063 C 0 0 0 0 0 0 1.7280 0.6316 0.3823 C 0 0 0 0 0 0 -0.8252 3.3487 1.8489 S 0 0 0 0 0 0 -1.4843 3.8053 3.4918 C 0 0 0 0 0 0 -0.6839 4.8146 4.2971 C 0 0 0 0 0 0 0.5036 5.1976 3.6709 N 0 0 0 0 0 0 0.7294 4.7985 2.7736 H 0 0 0 0 0 0 1.3610 6.0766 4.2047 C 0 0 0 0 0 0 2.4033 6.4058 3.6415 O 0 0 0 0 0 0 0.9570 6.6321 5.5410 C 0 0 0 0 0 0 1.7621 7.5677 6.2240 C 0 0 0 0 0 0 1.3509 8.0667 7.4753 C 0 0 0 0 0 0 0.1373 7.6308 8.0419 C 0 0 0 0 0 0 -0.6679 6.6965 7.3609 C 0 0 0 0 0 0 -0.2665 6.1901 6.1078 C 0 0 0 0 0 0 -1.0879 5.2583 5.4485 N 0 0 0 0 0 0 -3.5112 -1.9127 0.3830 N 0 0 0 0 0 0 -2.8093 -2.4343 1.3948 C 0 0 0 0 0 0 -1.6276 -2.1624 1.6002 O 0 0 0 0 0 0 -3.5346 -3.4593 2.2149 C 0 0 0 0 0 0 -4.9076 -3.3060 2.5200 C 0 0 0 0 0 0 -5.5738 -4.2704 3.3019 C 0 0 0 0 0 0 -4.8718 -5.3884 3.7916 C 0 0 0 0 0 0 -3.5009 -5.5377 3.5078 C 0 0 0 0 0 0 -2.8340 -4.5730 2.7271 C 0 0 0 0 0 0 -4.6411 -1.3209 -3.5071 H 0 0 0 0 0 0 -2.9726 -1.6224 -3.0503 H 0 0 0 0 0 0 -4.2700 -2.5397 -2.2930 H 0 0 0 0 0 0 -3.8051 0.4654 -2.0215 H 0 0 0 0 0 0 -5.6843 0.4581 -0.3744 H 0 0 0 0 0 0 -6.2124 -0.0879 -1.9514 H 0 0 0 0 0 0 -5.9526 -1.2568 -0.6672 H 0 0 0 0 0 0 -0.2142 2.1216 -0.6337 H 0 0 0 0 0 0 -0.9209 0.7469 -1.4314 H 0 0 0 0 0 0 0.2107 -0.8065 0.2953 H 0 0 0 0 0 0 2.0411 1.6519 0.2133 H 0 0 0 0 0 0 2.4578 -0.0554 0.7865 H 0 0 0 0 0 0 -2.4936 4.1979 3.3613 H 0 0 0 0 0 0 -1.5802 2.8980 4.0900 H 0 0 0 0 0 0 2.6933 7.9005 5.7869 H 0 0 0 0 0 0 1.9668 8.7832 7.9996 H 0 0 0 0 0 0 -0.1781 8.0133 9.0016 H 0 0 0 0 0 0 -1.5972 6.3679 7.8038 H 0 0 0 0 0 0 -4.4631 -2.2207 0.2847 H 0 0 0 0 0 0 -5.4543 -2.4400 2.1745 H 0 0 0 0 0 0 -6.6217 -4.1476 3.5351 H 0 0 0 0 0 0 -5.3818 -6.1256 4.3949 H 0 0 0 0 0 0 -2.9581 -6.3887 3.8934 H 0 0 0 0 0 0 -1.7790 -4.6861 2.5191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 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 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 51 1 0 0 0 23 24 1 0 0 0 23 52 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 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC02881554 > 4_S_28_6_2_5 > -42.1364 > 0.000119013 > 1 > 4_S_28_6_2_5 $$$$ ZINC02881554 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.6739 -0.9791 -2.4130 C 0 0 0 0 0 0 -4.6570 -0.1744 -1.1012 C 0 0 0 0 0 0 -5.9989 -0.3418 -0.3598 C 0 0 0 0 0 0 -3.4129 -0.5240 -0.2452 C 0 0 1 0 0 0 -2.5483 -0.5538 -0.9086 H 0 0 0 0 0 0 -3.1163 0.4764 0.8513 C 0 0 0 0 0 0 -3.7879 0.5122 2.0081 N 0 0 0 0 0 0 -3.2304 1.5423 2.7256 N 0 0 0 0 0 0 -2.2670 2.0439 1.9479 C 0 0 0 0 0 0 -2.1629 1.4283 0.7518 N 0 0 0 0 0 0 -1.2404 1.7137 -0.3375 C 0 0 0 0 0 0 0.0373 0.9076 -0.2215 C 0 0 0 0 0 0 1.2570 1.4441 -0.0679 C 0 0 0 0 0 0 -1.2351 3.3955 2.3970 S 0 0 0 0 0 0 -1.4944 3.3365 4.1946 C 0 0 0 0 0 0 -0.5990 4.3541 4.8654 C 0 0 0 0 0 0 0.5910 3.9294 5.2720 N 0 0 0 0 0 0 3.1751 5.0976 6.5336 H 0 0 0 0 0 0 1.4076 4.8290 5.8295 C 0 0 0 0 0 0 2.6308 4.3903 6.2404 O 0 0 0 0 0 0 1.0282 6.1756 5.9860 C 0 0 0 0 0 0 1.8602 7.1564 6.5753 C 0 0 0 0 0 0 1.4022 8.4829 6.6926 C 0 0 0 0 0 0 0.1207 8.8281 6.2253 C 0 0 0 0 0 0 -0.7005 7.8443 5.6429 C 0 0 0 0 0 0 -0.2637 6.5125 5.5154 C 0 0 0 0 0 0 -1.0658 5.5939 4.9605 N 0 0 0 0 0 0 -3.5176 -1.8626 0.3260 N 0 0 0 0 0 0 -2.5444 -2.4800 1.0037 C 0 0 0 0 0 0 -1.3745 -2.1019 0.9880 O 0 0 0 0 0 0 -2.9565 -3.7351 1.7137 C 0 0 0 0 0 0 -4.2147 -3.8271 2.3541 C 0 0 0 0 0 0 -4.5845 -5.0080 3.0280 C 0 0 0 0 0 0 -3.6973 -6.1003 3.0748 C 0 0 0 0 0 0 -2.4359 -6.0089 2.4561 C 0 0 0 0 0 0 -2.0653 -4.8278 1.7832 C 0 0 0 0 0 0 -5.5102 -0.6823 -3.0468 H 0 0 0 0 0 0 -3.7605 -0.8205 -2.9875 H 0 0 0 0 0 0 -4.7647 -2.0499 -2.2271 H 0 0 0 0 0 0 -4.5665 0.8768 -1.3808 H 0 0 0 0 0 0 -6.0382 0.2679 0.5432 H 0 0 0 0 0 0 -6.8324 -0.0274 -0.9885 H 0 0 0 0 0 0 -6.1838 -1.3760 -0.0697 H 0 0 0 0 0 0 -1.0140 2.7806 -0.3441 H 0 0 0 0 0 0 -1.7236 1.5052 -1.2915 H 0 0 0 0 0 0 -0.0613 -0.1692 -0.2610 H 0 0 0 0 0 0 1.4012 2.5138 -0.0155 H 0 0 0 0 0 0 2.1326 0.8162 0.0136 H 0 0 0 0 0 0 -2.5377 3.5485 4.4305 H 0 0 0 0 0 0 -1.2686 2.3372 4.5693 H 0 0 0 0 0 0 2.8441 6.9130 6.9442 H 0 0 0 0 0 0 2.0325 9.2390 7.1427 H 0 0 0 0 0 0 -0.2336 9.8451 6.3140 H 0 0 0 0 0 0 -1.6853 8.0967 5.2818 H 0 0 0 0 0 0 -4.4376 -2.2632 0.3852 H 0 0 0 0 0 0 -4.8956 -2.9876 2.3508 H 0 0 0 0 0 0 -5.5451 -5.0722 3.5186 H 0 0 0 0 0 0 -3.9791 -7.0041 3.5957 H 0 0 0 0 0 0 -1.7488 -6.8415 2.5023 H 0 0 0 0 0 0 -1.0918 -4.7573 1.3177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 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 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 51 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 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC02881554 > 4_S_28_6_2_5 > -121.244 > 8.72194e-05 > 1 > 4_S_28_6_2_5 $$$$ ZINC02881554 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.6739 -0.9791 -2.4130 C 0 0 0 0 0 0 -4.6570 -0.1744 -1.1012 C 0 0 0 0 0 0 -5.9989 -0.3418 -0.3598 C 0 0 0 0 0 0 -3.4129 -0.5240 -0.2452 C 0 0 1 0 0 0 -2.5483 -0.5538 -0.9086 H 0 0 0 0 0 0 -3.1163 0.4764 0.8513 C 0 0 0 0 0 0 -3.7879 0.5122 2.0081 N 0 0 0 0 0 0 -3.2304 1.5423 2.7256 N 0 0 0 0 0 0 -2.2670 2.0439 1.9479 C 0 0 0 0 0 0 -2.1629 1.4283 0.7518 N 0 0 0 0 0 0 -1.2404 1.7137 -0.3375 C 0 0 0 0 0 0 0.0373 0.9076 -0.2215 C 0 0 0 0 0 0 1.2570 1.4441 -0.0679 C 0 0 0 0 0 0 -1.2351 3.3955 2.3970 S 0 0 0 0 0 0 -1.4944 3.3365 4.1946 C 0 0 0 0 0 0 -0.5990 4.3541 4.8654 C 0 0 0 0 0 0 0.5910 3.9294 5.2720 N 0 0 0 0 0 0 3.1751 5.0976 6.5336 H 0 0 0 0 0 0 1.4076 4.8290 5.8295 C 0 0 0 0 0 0 2.6308 4.3903 6.2404 O 0 0 0 0 0 0 1.0282 6.1756 5.9860 C 0 0 0 0 0 0 1.8602 7.1564 6.5753 C 0 0 0 0 0 0 1.4022 8.4829 6.6926 C 0 0 0 0 0 0 0.1207 8.8281 6.2253 C 0 0 0 0 0 0 -0.7005 7.8443 5.6429 C 0 0 0 0 0 0 -0.2637 6.5125 5.5154 C 0 0 0 0 0 0 -1.0658 5.5939 4.9605 N 0 0 0 0 0 0 -3.5176 -1.8626 0.3260 N 0 0 0 0 0 0 -2.5444 -2.4800 1.0037 C 0 0 0 0 0 0 -1.3745 -2.1019 0.9880 O 0 0 0 0 0 0 -2.9565 -3.7351 1.7137 C 0 0 0 0 0 0 -4.2147 -3.8271 2.3541 C 0 0 0 0 0 0 -4.5845 -5.0080 3.0280 C 0 0 0 0 0 0 -3.6973 -6.1003 3.0748 C 0 0 0 0 0 0 -2.4359 -6.0089 2.4561 C 0 0 0 0 0 0 -2.0653 -4.8278 1.7832 C 0 0 0 0 0 0 -5.5102 -0.6823 -3.0468 H 0 0 0 0 0 0 -3.7605 -0.8205 -2.9875 H 0 0 0 0 0 0 -4.7647 -2.0499 -2.2271 H 0 0 0 0 0 0 -4.5665 0.8768 -1.3808 H 0 0 0 0 0 0 -6.0382 0.2679 0.5432 H 0 0 0 0 0 0 -6.8324 -0.0274 -0.9885 H 0 0 0 0 0 0 -6.1838 -1.3760 -0.0697 H 0 0 0 0 0 0 -1.0140 2.7806 -0.3441 H 0 0 0 0 0 0 -1.7236 1.5052 -1.2915 H 0 0 0 0 0 0 -0.0613 -0.1692 -0.2610 H 0 0 0 0 0 0 1.4012 2.5138 -0.0155 H 0 0 0 0 0 0 2.1326 0.8162 0.0136 H 0 0 0 0 0 0 -2.5377 3.5485 4.4305 H 0 0 0 0 0 0 -1.2686 2.3372 4.5693 H 0 0 0 0 0 0 2.8441 6.9130 6.9442 H 0 0 0 0 0 0 2.0325 9.2390 7.1427 H 0 0 0 0 0 0 -0.2336 9.8451 6.3140 H 0 0 0 0 0 0 -1.6853 8.0967 5.2818 H 0 0 0 0 0 0 -4.4376 -2.2632 0.3852 H 0 0 0 0 0 0 -4.8956 -2.9876 2.3508 H 0 0 0 0 0 0 -5.5451 -5.0722 3.5186 H 0 0 0 0 0 0 -3.9791 -7.0041 3.5957 H 0 0 0 0 0 0 -1.7488 -6.8415 2.5023 H 0 0 0 0 0 0 -1.0918 -4.7573 1.3177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 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 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 51 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 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC02881554 > 4_S_28_6_2_5 > -121.244 > 8.72194e-05 > 1 > 4_S_28_6_2_5 $$$$ ZINC02881555 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.8961 -3.0698 1.6211 C 0 0 0 0 0 0 6.1913 -2.4187 1.0965 C 0 0 0 0 0 0 7.2416 -3.5042 0.7979 C 0 0 0 0 0 0 5.9383 -1.4923 -0.1213 C 0 0 2 0 0 0 5.5471 -2.0958 -0.9402 H 0 0 0 0 0 0 7.1814 -0.7680 -0.5905 C 0 0 0 0 0 0 7.7366 0.2282 0.1088 N 0 0 0 0 0 0 8.8172 0.6392 -0.6327 N 0 0 0 0 0 0 8.8279 -0.1416 -1.7155 C 0 0 0 0 0 0 7.8419 -1.0613 -1.7327 N 0 0 0 0 0 0 7.5734 -2.0802 -2.7381 C 0 0 0 0 0 0 6.6903 -1.5650 -3.8561 C 0 0 0 0 0 0 7.0624 -1.4959 -5.1431 C 0 0 0 0 0 0 10.0220 -0.0184 -3.0086 S 0 0 0 0 0 0 10.6779 1.6459 -2.6329 C 0 0 0 0 0 0 11.6755 2.2298 -3.6185 C 0 0 0 0 0 0 11.8898 1.4131 -4.7302 N 0 0 0 0 0 0 11.3941 0.5379 -4.7919 H 0 0 0 0 0 0 12.7288 1.7349 -5.7228 C 0 0 0 0 0 0 12.9088 1.0053 -6.6962 O 0 0 0 0 0 0 13.4349 3.0512 -5.5609 C 0 0 0 0 0 0 14.3480 3.5214 -6.5280 C 0 0 0 0 0 0 14.9912 4.7606 -6.3423 C 0 0 0 0 0 0 14.7217 5.5275 -5.1919 C 0 0 0 0 0 0 13.8100 5.0591 -4.2253 C 0 0 0 0 0 0 13.1602 3.8202 -4.4005 C 0 0 0 0 0 0 12.2544 3.3752 -3.4211 N 0 0 0 0 0 0 4.9033 -0.5055 0.1788 N 0 0 0 0 0 0 4.4369 0.4124 -0.6752 C 0 0 0 0 0 0 4.6475 0.3711 -1.8856 O 0 0 0 0 0 0 3.5466 1.4558 -0.0688 C 0 0 0 0 0 0 2.4415 1.9460 -0.7981 C 0 0 0 0 0 0 1.6031 2.9339 -0.2450 C 0 0 0 0 0 0 1.8719 3.4474 1.0381 C 0 0 0 0 0 0 2.9835 2.9792 1.7644 C 0 0 0 0 0 0 3.8215 1.9902 1.2121 C 0 0 0 0 0 0 4.4131 -3.6696 0.8487 H 0 0 0 0 0 0 5.1020 -3.7267 2.4669 H 0 0 0 0 0 0 4.1735 -2.3300 1.9657 H 0 0 0 0 0 0 6.5935 -1.8016 1.9023 H 0 0 0 0 0 0 8.2025 -3.0701 0.5191 H 0 0 0 0 0 0 7.4196 -4.1296 1.6734 H 0 0 0 0 0 0 6.9214 -4.1575 -0.0142 H 0 0 0 0 0 0 8.5219 -2.4363 -3.1420 H 0 0 0 0 0 0 7.1063 -2.9462 -2.2716 H 0 0 0 0 0 0 5.6990 -1.2336 -3.5783 H 0 0 0 0 0 0 8.0434 -1.8128 -5.4666 H 0 0 0 0 0 0 6.3858 -1.1160 -5.8951 H 0 0 0 0 0 0 9.8386 2.3383 -2.5540 H 0 0 0 0 0 0 11.1485 1.6169 -1.6492 H 0 0 0 0 0 0 14.5530 2.9309 -7.4101 H 0 0 0 0 0 0 15.6907 5.1220 -7.0823 H 0 0 0 0 0 0 15.2148 6.4779 -5.0494 H 0 0 0 0 0 0 13.6095 5.6546 -3.3462 H 0 0 0 0 0 0 4.6466 -0.3905 1.1441 H 0 0 0 0 0 0 2.2373 1.5608 -1.7877 H 0 0 0 0 0 0 0.7576 3.3013 -0.8086 H 0 0 0 0 0 0 1.2318 4.2090 1.4599 H 0 0 0 0 0 0 3.1991 3.3867 2.7417 H 0 0 0 0 0 0 4.6860 1.6614 1.7713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 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 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 51 1 0 0 0 23 24 1 0 0 0 23 52 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 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC02881555 > 4_R_28_6_2_5 > -42.9483 > 7.25647e-05 > 1 > 4_R_28_6_2_5 $$$$ ZINC02881555 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 5.3074 -2.8193 1.9899 C 0 0 0 0 0 0 6.4772 -1.9826 1.4349 C 0 0 0 0 0 0 7.7544 -2.8401 1.3746 C 0 0 0 0 0 0 6.1416 -1.3262 0.0702 C 0 0 2 0 0 0 5.9624 -2.1156 -0.6599 H 0 0 0 0 0 0 7.2372 -0.4174 -0.4417 C 0 0 0 0 0 0 7.4934 0.7749 0.1083 N 0 0 0 0 0 0 8.5370 1.2961 -0.6169 N 0 0 0 0 0 0 8.8277 0.3778 -1.5432 C 0 0 0 0 0 0 8.0582 -0.7280 -1.4691 N 0 0 0 0 0 0 8.1112 -1.9229 -2.2998 C 0 0 0 0 0 0 7.2410 -1.8002 -3.5337 C 0 0 0 0 0 0 7.7089 -1.7999 -4.7907 C 0 0 0 0 0 0 10.1079 0.5478 -2.7373 S 0 0 0 0 0 0 10.3097 2.3515 -2.6501 C 0 0 0 0 0 0 11.3037 2.7976 -3.6989 C 0 0 0 0 0 0 10.8099 3.1630 -4.8755 N 0 0 0 0 0 0 11.8470 4.0245 -7.6708 H 0 0 0 0 0 0 11.6813 3.5200 -5.8242 C 0 0 0 0 0 0 11.1708 3.8883 -7.0330 O 0 0 0 0 0 0 13.0700 3.5147 -5.5929 C 0 0 0 0 0 0 14.0238 3.8909 -6.5677 C 0 0 0 0 0 0 15.3960 3.8560 -6.2529 C 0 0 0 0 0 0 15.8135 3.4491 -4.9724 C 0 0 0 0 0 0 14.8563 3.0796 -4.0087 C 0 0 0 0 0 0 13.4799 3.1068 -4.3009 C 0 0 0 0 0 0 12.5885 2.7538 -3.3650 N 0 0 0 0 0 0 4.9022 -0.5579 0.1523 N 0 0 0 0 0 0 4.3038 0.0492 -0.8779 C 0 0 0 0 0 0 4.5857 -0.1867 -2.0506 O 0 0 0 0 0 0 3.1840 0.9767 -0.5105 C 0 0 0 0 0 0 2.0424 1.0614 -1.3370 C 0 0 0 0 0 0 0.9878 1.9363 -1.0095 C 0 0 0 0 0 0 1.0736 2.7422 0.1418 C 0 0 0 0 0 0 2.2173 2.6794 0.9607 C 0 0 0 0 0 0 3.2717 1.8035 0.6342 C 0 0 0 0 0 0 5.0313 -3.6191 1.3017 H 0 0 0 0 0 0 5.5719 -3.2807 2.9420 H 0 0 0 0 0 0 4.4179 -2.2150 2.1687 H 0 0 0 0 0 0 6.6686 -1.1790 2.1488 H 0 0 0 0 0 0 8.6226 -2.2505 1.0774 H 0 0 0 0 0 0 7.9841 -3.2716 2.3495 H 0 0 0 0 0 0 7.6505 -3.6625 0.6663 H 0 0 0 0 0 0 9.1467 -2.1083 -2.5877 H 0 0 0 0 0 0 7.8046 -2.7916 -1.7192 H 0 0 0 0 0 0 6.1765 -1.7025 -3.3701 H 0 0 0 0 0 0 8.7655 -1.8876 -5.0002 H 0 0 0 0 0 0 7.0376 -1.7054 -5.6321 H 0 0 0 0 0 0 9.3487 2.8406 -2.8156 H 0 0 0 0 0 0 10.6608 2.6426 -1.6596 H 0 0 0 0 0 0 13.7260 4.2105 -7.5538 H 0 0 0 0 0 0 16.1321 4.1427 -6.9930 H 0 0 0 0 0 0 16.8657 3.4215 -4.7278 H 0 0 0 0 0 0 15.1642 2.7669 -3.0230 H 0 0 0 0 0 0 4.5788 -0.3070 1.0706 H 0 0 0 0 0 0 1.9776 0.4512 -2.2274 H 0 0 0 0 0 0 0.1165 1.9929 -1.6460 H 0 0 0 0 0 0 0.2673 3.4174 0.3898 H 0 0 0 0 0 0 2.2905 3.3115 1.8340 H 0 0 0 0 0 0 4.1546 1.7875 1.2574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 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 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 51 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 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC02881555 > 4_R_28_6_2_5 > -122.03 > 0.00010264 > 1 > 4_R_28_6_2_5 $$$$ ZINC02881555 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 5.3074 -2.8193 1.9899 C 0 0 0 0 0 0 6.4772 -1.9826 1.4349 C 0 0 0 0 0 0 7.7544 -2.8401 1.3746 C 0 0 0 0 0 0 6.1416 -1.3262 0.0702 C 0 0 2 0 0 0 5.9624 -2.1156 -0.6599 H 0 0 0 0 0 0 7.2372 -0.4174 -0.4417 C 0 0 0 0 0 0 7.4934 0.7749 0.1083 N 0 0 0 0 0 0 8.5370 1.2961 -0.6169 N 0 0 0 0 0 0 8.8277 0.3778 -1.5432 C 0 0 0 0 0 0 8.0582 -0.7280 -1.4691 N 0 0 0 0 0 0 8.1112 -1.9229 -2.2998 C 0 0 0 0 0 0 7.2410 -1.8002 -3.5337 C 0 0 0 0 0 0 7.7089 -1.7999 -4.7907 C 0 0 0 0 0 0 10.1079 0.5478 -2.7373 S 0 0 0 0 0 0 10.3097 2.3515 -2.6501 C 0 0 0 0 0 0 11.3037 2.7976 -3.6989 C 0 0 0 0 0 0 10.8099 3.1630 -4.8755 N 0 0 0 0 0 0 11.8470 4.0245 -7.6708 H 0 0 0 0 0 0 11.6813 3.5200 -5.8242 C 0 0 0 0 0 0 11.1708 3.8883 -7.0330 O 0 0 0 0 0 0 13.0700 3.5147 -5.5929 C 0 0 0 0 0 0 14.0238 3.8909 -6.5677 C 0 0 0 0 0 0 15.3960 3.8560 -6.2529 C 0 0 0 0 0 0 15.8135 3.4491 -4.9724 C 0 0 0 0 0 0 14.8563 3.0796 -4.0087 C 0 0 0 0 0 0 13.4799 3.1068 -4.3009 C 0 0 0 0 0 0 12.5885 2.7538 -3.3650 N 0 0 0 0 0 0 4.9022 -0.5579 0.1523 N 0 0 0 0 0 0 4.3038 0.0492 -0.8779 C 0 0 0 0 0 0 4.5857 -0.1867 -2.0506 O 0 0 0 0 0 0 3.1840 0.9767 -0.5105 C 0 0 0 0 0 0 2.0424 1.0614 -1.3370 C 0 0 0 0 0 0 0.9878 1.9363 -1.0095 C 0 0 0 0 0 0 1.0736 2.7422 0.1418 C 0 0 0 0 0 0 2.2173 2.6794 0.9607 C 0 0 0 0 0 0 3.2717 1.8035 0.6342 C 0 0 0 0 0 0 5.0313 -3.6191 1.3017 H 0 0 0 0 0 0 5.5719 -3.2807 2.9420 H 0 0 0 0 0 0 4.4179 -2.2150 2.1687 H 0 0 0 0 0 0 6.6686 -1.1790 2.1488 H 0 0 0 0 0 0 8.6226 -2.2505 1.0774 H 0 0 0 0 0 0 7.9841 -3.2716 2.3495 H 0 0 0 0 0 0 7.6505 -3.6625 0.6663 H 0 0 0 0 0 0 9.1467 -2.1083 -2.5877 H 0 0 0 0 0 0 7.8046 -2.7916 -1.7192 H 0 0 0 0 0 0 6.1765 -1.7025 -3.3701 H 0 0 0 0 0 0 8.7655 -1.8876 -5.0002 H 0 0 0 0 0 0 7.0376 -1.7054 -5.6321 H 0 0 0 0 0 0 9.3487 2.8406 -2.8156 H 0 0 0 0 0 0 10.6608 2.6426 -1.6596 H 0 0 0 0 0 0 13.7260 4.2105 -7.5538 H 0 0 0 0 0 0 16.1321 4.1427 -6.9930 H 0 0 0 0 0 0 16.8657 3.4215 -4.7278 H 0 0 0 0 0 0 15.1642 2.7669 -3.0230 H 0 0 0 0 0 0 4.5788 -0.3070 1.0706 H 0 0 0 0 0 0 1.9776 0.4512 -2.2274 H 0 0 0 0 0 0 0.1165 1.9929 -1.6460 H 0 0 0 0 0 0 0.2673 3.4174 0.3898 H 0 0 0 0 0 0 2.2905 3.3115 1.8340 H 0 0 0 0 0 0 4.1546 1.7875 1.2574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 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 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 51 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 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC02881555 > 4_R_28_6_2_5 > -122.03 > 0.00010264 > 1 > 4_R_28_6_2_5 $$$$ ZINC02906787 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 0.9540 5.4700 -0.0716 C 0 0 0 0 0 0 0.7942 3.9554 -0.2143 C 0 0 0 0 0 0 1.8143 3.3252 0.5462 O 0 0 0 0 0 0 1.8650 1.9483 0.5577 C 0 0 0 0 0 0 2.8911 1.3544 1.3171 C 0 0 0 0 0 0 3.0201 -0.0460 1.3874 C 0 0 0 0 0 0 2.1252 -0.8864 0.6910 C 0 0 0 0 0 0 1.0907 -0.2928 -0.0657 C 0 0 0 0 0 0 0.9597 1.1081 -0.1356 C 0 0 0 0 0 0 2.2510 -2.3542 0.7696 C 0 0 0 0 0 0 2.5909 -2.9788 1.9135 C 0 0 0 0 0 0 2.0463 -3.0132 -0.4324 N 0 0 0 0 0 0 2.2221 -4.3843 -0.5814 N 0 0 0 0 0 0 2.2969 -4.9455 -1.7904 C 0 0 0 0 0 0 2.1832 -4.2857 -2.8235 O 0 0 0 0 0 0 2.5317 -6.4595 -1.8679 C 0 0 0 0 0 0 3.7632 -6.9524 -1.2364 N 0 0 0 0 0 0 4.9196 -7.0206 -1.9596 C 0 0 0 0 0 0 5.9318 -7.9533 -1.6225 C 0 0 0 0 0 0 7.1193 -8.0511 -2.3720 C 0 0 0 0 0 0 7.3233 -7.2207 -3.4903 C 0 0 0 0 0 0 6.3351 -6.2851 -3.8393 C 0 0 0 0 0 0 5.1486 -6.1890 -3.0877 C 0 0 0 0 0 0 8.4743 -7.2945 -4.2311 O 0 0 0 0 0 0 8.7917 -8.5056 -4.7897 C 0 0 0 0 0 0 7.9287 -9.1252 -5.7190 C 0 0 0 0 0 0 8.2743 -10.3675 -6.2864 C 0 0 0 0 0 0 9.4858 -10.9919 -5.9303 C 0 0 0 0 0 0 10.3525 -10.3719 -5.0089 C 0 0 0 0 0 0 10.0061 -9.1295 -4.4420 C 0 0 0 0 0 0 3.6051 -7.3731 0.4558 S 0 0 0 0 0 0 4.9250 -7.2121 1.0754 O 0 0 0 0 0 0 2.4440 -6.6381 0.9754 O 0 0 0 0 0 0 3.1764 -9.1394 0.3989 C 0 0 0 0 0 0 0.1897 5.9993 -0.6405 H 0 0 0 0 0 0 0.8676 5.7739 0.9718 H 0 0 0 0 0 0 1.9291 5.7944 -0.4352 H 0 0 0 0 0 0 0.8748 3.6756 -1.2659 H 0 0 0 0 0 0 -0.1907 3.6549 0.1466 H 0 0 0 0 0 0 3.5883 1.9831 1.8510 H 0 0 0 0 0 0 3.8222 -0.4723 1.9713 H 0 0 0 0 0 0 0.3788 -0.9136 -0.5895 H 0 0 0 0 0 0 0.1520 1.5121 -0.7257 H 0 0 0 0 0 0 2.7115 -4.0499 1.9769 H 0 0 0 0 0 0 2.7543 -2.4216 2.8242 H 0 0 0 0 0 0 1.9868 -2.4891 -1.2995 H 0 0 0 0 0 0 2.2998 -4.9328 0.2710 H 0 0 0 0 0 0 1.6690 -6.9503 -1.4171 H 0 0 0 0 0 0 2.5018 -6.7656 -2.9142 H 0 0 0 0 0 0 5.8283 -8.6125 -0.7765 H 0 0 0 0 0 0 7.8772 -8.7657 -2.0867 H 0 0 0 0 0 0 6.4892 -5.6351 -4.6880 H 0 0 0 0 0 0 4.4327 -5.4467 -3.4027 H 0 0 0 0 0 0 7.0011 -8.6455 -5.9954 H 0 0 0 0 0 0 7.6108 -10.8394 -6.9965 H 0 0 0 0 0 0 9.7522 -11.9439 -6.3667 H 0 0 0 0 0 0 11.2842 -10.8470 -4.7383 H 0 0 0 0 0 0 10.6711 -8.6514 -3.7378 H 0 0 0 0 0 0 3.9684 -9.6958 -0.0942 H 0 0 0 0 0 0 3.0655 -9.4922 1.4225 H 0 0 0 0 0 0 2.2380 -9.2640 -0.1353 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 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 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 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 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 53 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 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC02906787 > -66.1788 > 0.00010292 > 1 $$$$ ZINC02906965 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 2.3037 7.9393 2.5079 C 0 0 0 0 0 0 1.4569 6.7871 1.9650 C 0 0 0 0 0 0 2.1861 6.1475 0.9275 O 0 0 0 0 0 0 1.6132 5.0681 0.2927 C 0 0 0 0 0 0 2.3744 4.4545 -0.7241 C 0 0 0 0 0 0 1.8734 3.3421 -1.4284 C 0 0 0 0 0 0 0.5979 2.8390 -1.1137 C 0 0 0 0 0 0 -0.1774 3.4382 -0.1035 C 0 0 0 0 0 0 0.3280 4.5507 0.5992 C 0 0 0 0 0 0 -0.0217 1.4050 -1.9930 S 0 0 0 0 0 0 0.4049 1.4877 -3.3989 O 0 0 0 0 0 0 -1.4305 1.1711 -1.6456 O 0 0 0 0 0 0 0.8682 0.0843 -1.2860 N 0 0 0 0 0 0 1.2581 -1.0022 -2.1861 C 0 0 0 0 0 0 2.6191 -0.8373 -2.8684 C 0 0 0 0 0 0 3.5504 -1.5964 -2.5975 O 0 0 0 0 0 0 2.7599 0.1581 -3.7491 N 0 0 0 0 0 0 3.9765 0.3930 -4.3878 N 0 0 0 0 0 0 4.2484 -0.1473 -5.6336 C 0 0 0 0 0 0 3.2948 -0.4814 -6.5231 C 0 0 0 0 0 0 5.6853 -0.3026 -5.9318 C 0 0 0 0 0 0 6.1813 0.1439 -7.1773 C 0 0 0 0 0 0 7.5474 0.0240 -7.4968 C 0 0 0 0 0 0 8.4364 -0.5498 -6.5701 C 0 0 0 0 0 0 7.9550 -1.0078 -5.3299 C 0 0 0 0 0 0 6.5883 -0.8964 -5.0088 C 0 0 0 0 0 0 6.1763 -1.3790 -3.7963 O 0 0 0 0 0 0 1.1424 -0.0219 0.0349 C 0 0 0 0 0 0 2.4500 -0.3080 0.4913 C 0 0 0 0 0 0 2.7226 -0.4097 1.8687 C 0 0 0 0 0 0 1.6900 -0.2353 2.8106 C 0 0 0 0 0 0 0.3825 0.0401 2.3651 C 0 0 0 0 0 0 0.1119 0.1416 0.9874 C 0 0 0 0 0 0 1.9849 -0.3427 4.2923 C 0 0 0 0 0 0 1.7836 8.4630 3.3100 H 0 0 0 0 0 0 3.2511 7.5735 2.9044 H 0 0 0 0 0 0 2.5263 8.6628 1.7234 H 0 0 0 0 0 0 0.5114 7.1755 1.5829 H 0 0 0 0 0 0 1.2390 6.0820 2.7687 H 0 0 0 0 0 0 3.3542 4.8430 -0.9619 H 0 0 0 0 0 0 2.4604 2.8711 -2.2031 H 0 0 0 0 0 0 -1.1533 3.0383 0.1302 H 0 0 0 0 0 0 -0.2893 4.9869 1.3694 H 0 0 0 0 0 0 1.2574 -1.9468 -1.6401 H 0 0 0 0 0 0 0.4970 -1.1170 -2.9590 H 0 0 0 0 0 0 1.9914 0.7919 -3.9640 H 0 0 0 0 0 0 4.7801 0.4835 -3.7723 H 0 0 0 0 0 0 3.5519 -0.8967 -7.4869 H 0 0 0 0 0 0 2.2442 -0.3507 -6.3108 H 0 0 0 0 0 0 5.5102 0.5969 -7.8920 H 0 0 0 0 0 0 7.9126 0.3755 -8.4510 H 0 0 0 0 0 0 9.4856 -0.6432 -6.8093 H 0 0 0 0 0 0 8.6361 -1.4562 -4.6213 H 0 0 0 0 0 0 5.2373 -1.5347 -3.7132 H 0 0 0 0 0 0 3.2663 -0.4407 -0.2026 H 0 0 0 0 0 0 3.7302 -0.6221 2.1960 H 0 0 0 0 0 0 -0.4206 0.1697 3.0760 H 0 0 0 0 0 0 -0.9023 0.3367 0.6708 H 0 0 0 0 0 0 2.7942 -1.0496 4.4776 H 0 0 0 0 0 0 2.2801 0.6291 4.6887 H 0 0 0 0 0 0 1.1077 -0.6863 4.8415 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 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 28 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 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 20 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 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 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC02906965 > -23.7419 > 8.92781e-05 > 1 $$$$ ZINC02907425 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 1.9046 7.3119 3.2691 C 0 0 0 0 0 0 1.1329 6.1271 2.6858 C 0 0 0 0 0 0 1.9323 5.5270 1.6769 O 0 0 0 0 0 0 1.4350 4.4268 1.0147 C 0 0 0 0 0 0 2.2659 3.8511 0.0309 C 0 0 0 0 0 0 1.8446 2.7221 -0.6979 C 0 0 0 0 0 0 0.5783 2.1640 -0.4433 C 0 0 0 0 0 0 -0.2640 2.7224 0.5360 C 0 0 0 0 0 0 0.1617 3.8522 1.2636 C 0 0 0 0 0 0 0.0576 0.7085 -1.3506 S 0 0 0 0 0 0 0.5732 0.7896 -2.7267 O 0 0 0 0 0 0 -1.3663 0.4451 -1.0993 O 0 0 0 0 0 0 0.9338 -0.5735 -0.5574 N 0 0 0 0 0 0 1.6307 -1.5379 -1.4116 C 0 0 0 0 0 0 3.0345 -1.1209 -1.8627 C 0 0 0 0 0 0 4.0323 -1.6496 -1.3724 O 0 0 0 0 0 0 3.1295 -0.1522 -2.7766 N 0 0 0 0 0 0 4.3653 0.3735 -3.1361 N 0 0 0 0 0 0 4.5100 1.5973 -3.7708 C 0 0 0 0 0 0 3.4748 2.3408 -4.2061 C 0 0 0 0 0 0 5.9038 2.0663 -3.8820 C 0 0 0 0 0 0 6.9378 1.1698 -4.2323 C 0 0 0 0 0 0 8.2687 1.6177 -4.3485 C 0 0 0 0 0 0 8.5959 2.9740 -4.1207 C 0 0 0 0 0 0 7.5591 3.8714 -3.7770 C 0 0 0 0 0 0 6.2283 3.4229 -3.6624 C 0 0 0 0 0 0 9.9915 3.4442 -4.2417 N 0 3 0 0 0 0 10.2225 4.6317 -4.0362 O 0 0 0 0 0 0 10.8549 2.6254 -4.5412 O 0 5 0 0 0 0 1.0105 -0.7037 0.7871 C 0 0 0 0 0 0 2.2581 -0.7890 1.4471 C 0 0 0 0 0 0 2.3215 -0.9146 2.8478 C 0 0 0 0 0 0 1.1378 -0.9643 3.6095 C 0 0 0 0 0 0 -0.1096 -0.8871 2.9601 C 0 0 0 0 0 0 -0.1708 -0.7608 1.5594 C 0 0 0 0 0 0 1.2070 -1.0974 5.1167 C 0 0 0 0 0 0 2.8498 6.9856 3.7034 H 0 0 0 0 0 0 2.1273 8.0497 2.4981 H 0 0 0 0 0 0 1.3288 7.8069 4.0512 H 0 0 0 0 0 0 0.1879 6.4760 2.2662 H 0 0 0 0 0 0 0.9131 5.4078 3.4763 H 0 0 0 0 0 0 3.2386 4.2802 -0.1615 H 0 0 0 0 0 0 2.4892 2.2803 -1.4429 H 0 0 0 0 0 0 -1.2297 2.2775 0.7274 H 0 0 0 0 0 0 -0.5065 4.2564 2.0084 H 0 0 0 0 0 0 1.7071 -2.4951 -0.8937 H 0 0 0 0 0 0 1.0235 -1.7376 -2.2953 H 0 0 0 0 0 0 2.3026 0.3103 -3.1474 H 0 0 0 0 0 0 5.1631 -0.0787 -2.6996 H 0 0 0 0 0 0 3.6363 3.2978 -4.6806 H 0 0 0 0 0 0 2.4484 2.0200 -4.1118 H 0 0 0 0 0 0 6.7131 0.1310 -4.4286 H 0 0 0 0 0 0 9.0426 0.9137 -4.6192 H 0 0 0 0 0 0 7.7840 4.9133 -3.5988 H 0 0 0 0 0 0 5.4561 4.1284 -3.3918 H 0 0 0 0 0 0 3.1845 -0.7435 0.8952 H 0 0 0 0 0 0 3.2856 -0.9712 3.3324 H 0 0 0 0 0 0 -1.0262 -0.9286 3.5306 H 0 0 0 0 0 0 -1.1397 -0.7186 1.0837 H 0 0 0 0 0 0 2.0842 -1.6717 5.4164 H 0 0 0 0 0 0 1.2668 -0.1120 5.5792 H 0 0 0 0 0 0 0.3244 -1.6067 5.5049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 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 30 1 0 0 0 14 15 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 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 50 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 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC02907425 > -21.0198 > 6.69414e-05 > 1 $$$$ ZINC02907566 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 2.1147 2.7699 0.8491 C 0 0 0 0 0 0 1.4151 1.4126 1.0919 C 0 0 2 0 0 0 0.4669 1.6732 1.5650 H 0 0 0 0 0 0 2.1606 0.5493 2.1252 C 0 0 0 0 0 0 3.3370 0.7833 2.4028 O 0 0 0 0 0 0 1.4651 -0.4573 2.6693 N 0 0 0 0 0 0 1.9542 -1.3363 3.5747 N 0 0 0 0 0 0 1.1523 -2.2551 3.9801 C 0 0 0 0 0 0 1.5601 -3.2742 4.9597 C 0 0 0 0 0 0 2.8616 -3.2974 5.5099 C 0 0 0 0 0 0 3.2276 -4.2844 6.4462 C 0 0 0 0 0 0 2.2939 -5.2702 6.8504 C 0 0 0 0 0 0 0.9982 -5.2428 6.2989 C 0 0 0 0 0 0 0.6314 -4.2562 5.3631 C 0 0 0 0 0 0 2.5623 -6.2714 7.7574 O 0 0 0 0 0 0 3.8540 -6.3178 8.3508 C 0 0 0 0 0 0 3.9944 -7.4772 9.3216 C 0 0 0 0 0 0 4.9055 -7.3927 10.3941 C 0 0 0 0 0 0 5.0522 -8.4724 11.2882 C 0 0 0 0 0 0 4.2955 -9.6560 11.1214 C 0 0 0 0 0 0 3.3902 -9.7360 10.0375 C 0 0 0 0 0 0 3.2428 -8.6572 9.1430 C 0 0 0 0 0 0 4.4497 -10.7874 12.0595 N 0 3 0 0 0 0 3.7723 -11.7930 11.8711 O 0 0 0 0 0 0 5.2489 -10.6690 12.9830 O 0 5 0 0 0 0 1.0820 0.7068 -0.1557 N 0 0 0 0 0 0 1.9593 0.6830 -1.1848 C 0 0 0 0 0 0 1.5751 1.2082 -2.4367 C 0 0 0 0 0 0 2.4670 1.1977 -3.5260 C 0 0 0 0 0 0 3.7692 0.6608 -3.3798 C 0 0 0 0 0 0 4.1510 0.1425 -2.1276 C 0 0 0 0 0 0 3.2603 0.1534 -1.0379 C 0 0 0 0 0 0 4.7050 0.6076 -4.3886 O 0 0 0 0 0 0 4.3628 1.1615 -5.6507 C 0 0 0 0 0 0 -0.4808 -0.0582 -0.2178 S 0 0 0 0 0 0 -0.7981 -0.4939 1.1501 O 0 0 0 0 0 0 -1.3581 0.8691 -0.9411 O 0 0 0 0 0 0 -0.2003 -1.5388 -1.2363 C 0 0 0 0 0 0 3.0984 2.6489 0.3944 H 0 0 0 0 0 0 1.5185 3.4081 0.1970 H 0 0 0 0 0 0 2.2610 3.3056 1.7879 H 0 0 0 0 0 0 0.5065 -0.6012 2.3578 H 0 0 0 0 0 0 0.1307 -2.2985 3.5973 H 0 0 0 0 0 0 3.5906 -2.5546 5.2164 H 0 0 0 0 0 0 4.2329 -4.2594 6.8370 H 0 0 0 0 0 0 0.2776 -5.9888 6.6005 H 0 0 0 0 0 0 -0.3706 -4.2605 4.9588 H 0 0 0 0 0 0 4.6181 -6.4316 7.5804 H 0 0 0 0 0 0 4.0469 -5.3860 8.8854 H 0 0 0 0 0 0 5.4943 -6.4978 10.5366 H 0 0 0 0 0 0 5.7518 -8.3906 12.1078 H 0 0 0 0 0 0 2.8033 -10.6311 9.8885 H 0 0 0 0 0 0 2.5480 -8.7365 8.3186 H 0 0 0 0 0 0 0.5894 1.6326 -2.5668 H 0 0 0 0 0 0 2.1273 1.6121 -4.4624 H 0 0 0 0 0 0 5.1429 -0.2660 -2.0006 H 0 0 0 0 0 0 3.5925 -0.2544 -0.0946 H 0 0 0 0 0 0 5.2089 1.0581 -6.3299 H 0 0 0 0 0 0 3.5156 0.6403 -6.0983 H 0 0 0 0 0 0 4.1329 2.2248 -5.5706 H 0 0 0 0 0 0 0.5815 -2.1428 -0.7812 H 0 0 0 0 0 0 -1.1292 -2.1031 -1.2830 H 0 0 0 0 0 0 0.0917 -1.2366 -2.2394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 43 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 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 26 35 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 37 2 0 0 0 35 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC02907566 > 2_R_26_4_1_3 > -33.2866 > 7.83928e-05 > 1 > 2_R_26_4_1_3 $$$$ ZINC02911469 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -10.0631 7.8928 10.1577 C 0 0 0 0 0 0 -8.7091 7.5531 10.7867 C 0 0 0 0 0 0 -8.1782 6.4014 10.1549 O 0 0 0 0 0 0 -6.9849 5.9191 10.5512 C 0 0 0 0 0 0 -6.3092 6.4281 11.4472 O 0 0 0 0 0 0 -6.5642 4.7053 9.7920 C 0 0 0 0 0 0 -5.3325 4.0873 10.1017 C 0 0 0 0 0 0 -4.9069 2.9419 9.4017 C 0 0 0 0 0 0 -5.6990 2.3941 8.3714 C 0 0 0 0 0 0 -6.9397 3.0022 8.0659 C 0 0 0 0 0 0 -7.3647 4.1475 8.7673 C 0 0 0 0 0 0 -5.1955 1.2406 7.7109 N 0 0 0 0 0 0 -5.5843 0.6744 6.5553 C 0 0 0 0 0 0 -6.4678 1.1083 5.8209 O 0 0 0 0 0 0 -4.8035 -0.5694 6.1420 C 0 0 0 0 0 0 -3.2013 -0.1365 5.4073 S 0 0 0 0 0 0 -3.8337 0.4519 3.8724 C 0 0 0 0 0 0 -4.5165 -0.3198 3.0242 N 0 0 0 0 0 0 -4.8539 0.4983 1.9718 N 0 0 0 0 0 0 -4.3356 1.6922 2.2707 C 0 0 0 0 0 0 -3.6697 1.7198 3.4458 N 0 0 0 0 0 0 -2.9719 2.8225 4.0896 C 0 0 0 0 0 0 -3.8821 3.6484 4.9753 C 0 0 0 0 0 0 -3.5832 4.0165 6.2296 C 0 0 0 0 0 0 -4.4856 2.8886 1.3810 C 0 0 0 0 0 0 -3.2262 3.2320 0.6351 C 0 0 0 0 0 0 -2.5495 2.4270 -0.2505 C 0 0 0 0 0 0 -1.4370 3.1105 -0.7119 N 0 0 0 0 0 0 -0.7796 2.7215 -1.3706 H 0 0 0 0 0 0 -1.3633 4.3683 -0.1534 C 0 0 0 0 0 0 -2.4957 4.4710 0.7057 C 0 0 0 0 0 0 -2.6602 5.6861 1.4133 C 0 0 0 0 0 0 -1.7392 6.7449 1.2722 C 0 0 0 0 0 0 -0.6292 6.6125 0.4160 C 0 0 0 0 0 0 -0.4393 5.4173 -0.3018 C 0 0 0 0 0 0 -2.8610 1.0380 -0.7051 C 0 0 0 0 0 0 -9.9603 8.0943 9.0912 H 0 0 0 0 0 0 -10.7686 7.0705 10.2785 H 0 0 0 0 0 0 -10.4967 8.7770 10.6250 H 0 0 0 0 0 0 -8.8259 7.3687 11.8557 H 0 0 0 0 0 0 -8.0192 8.3905 10.6709 H 0 0 0 0 0 0 -4.7053 4.4935 10.8833 H 0 0 0 0 0 0 -3.9576 2.4959 9.6607 H 0 0 0 0 0 0 -7.5892 2.6085 7.2986 H 0 0 0 0 0 0 -8.3159 4.5884 8.5058 H 0 0 0 0 0 0 -4.3886 0.8123 8.1355 H 0 0 0 0 0 0 -5.3941 -1.1576 5.4384 H 0 0 0 0 0 0 -4.6375 -1.2038 7.0123 H 0 0 0 0 0 0 -2.1337 2.4285 4.6651 H 0 0 0 0 0 0 -2.5368 3.4646 3.3266 H 0 0 0 0 0 0 -4.8282 3.9535 4.5501 H 0 0 0 0 0 0 -4.2766 4.6046 6.8143 H 0 0 0 0 0 0 -2.6489 3.7366 6.6935 H 0 0 0 0 0 0 -4.8223 3.7295 1.9860 H 0 0 0 0 0 0 -5.2921 2.6927 0.6738 H 0 0 0 0 0 0 -3.5049 5.8041 2.0743 H 0 0 0 0 0 0 -1.8854 7.6638 1.8233 H 0 0 0 0 0 0 0.0738 7.4273 0.3104 H 0 0 0 0 0 0 0.4091 5.3102 -0.9601 H 0 0 0 0 0 0 -2.5548 0.3082 0.0453 H 0 0 0 0 0 0 -3.9321 0.9125 -0.8674 H 0 0 0 0 0 0 -2.3540 0.7963 -1.6392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 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 16 1 0 0 0 15 47 1 0 0 0 15 48 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 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 36 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02911469 > -9.58424 > 0.000135586 > 1 $$$$ ZINC02911471 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -3.6349 1.2665 10.4898 C 0 0 0 0 0 0 -3.9710 2.1930 9.3180 C 0 0 0 0 0 0 -3.4537 1.6369 8.1220 O 0 0 0 0 0 0 -3.6340 2.2878 6.9566 C 0 0 0 0 0 0 -4.2327 3.3610 6.8631 O 0 0 0 0 0 0 -3.0338 1.5755 5.7909 C 0 0 0 0 0 0 -3.1454 2.1409 4.5013 C 0 0 0 0 0 0 -2.5903 1.4921 3.3813 C 0 0 0 0 0 0 -1.9171 0.2612 3.5248 C 0 0 0 0 0 0 -1.7941 -0.3047 4.8159 C 0 0 0 0 0 0 -2.3497 0.3453 5.9355 C 0 0 0 0 0 0 -1.3740 -0.3214 2.3478 N 0 0 0 0 0 0 -0.9211 -1.5679 2.1256 C 0 0 0 0 0 0 -0.9061 -2.4661 2.9634 O 0 0 0 0 0 0 -0.3950 -1.8572 0.7200 C 0 0 0 0 0 0 -0.9308 -0.6594 -0.5519 S 0 0 0 0 0 0 -0.0989 -1.3398 -1.9530 C 0 0 0 0 0 0 0.6905 -2.4161 -1.9041 N 0 0 0 0 0 0 1.1480 -2.6023 -3.1865 N 0 0 0 0 0 0 0.5937 -1.6240 -3.9056 C 0 0 0 0 0 0 -0.2092 -0.8096 -3.1873 N 0 0 0 0 0 0 -0.9809 0.3456 -3.6259 C 0 0 0 0 0 0 -0.1285 1.5269 -3.9616 C 0 0 0 0 0 0 -0.2806 2.5743 -4.8268 C 0 0 0 0 0 0 0.8879 3.3751 -4.6987 C 0 0 0 0 0 0 1.6655 2.7598 -3.7594 C 0 0 0 0 0 0 1.0590 1.6326 -3.2994 O 0 0 0 0 0 0 0.8434 -1.4543 -5.3739 C 0 0 0 0 0 0 -0.3768 -1.7070 -6.2144 C 0 0 0 0 0 0 -1.1461 -2.8464 -6.2296 C 0 0 0 0 0 0 -2.1886 -2.6657 -7.1231 N 0 0 0 0 0 0 -2.8901 -3.3667 -7.3090 H 0 0 0 0 0 0 -2.1204 -1.4240 -7.7178 C 0 0 0 0 0 0 -0.9680 -0.7978 -7.1609 C 0 0 0 0 0 0 -0.6611 0.5076 -7.6129 C 0 0 0 0 0 0 -1.4688 1.1598 -8.5673 C 0 0 0 0 0 0 -2.6042 0.5165 -9.0962 C 0 0 0 0 0 0 -2.9324 -0.7838 -8.6701 C 0 0 0 0 0 0 -0.9870 -4.1142 -5.4544 C 0 0 0 0 0 0 -2.5567 1.1459 10.5971 H 0 0 0 0 0 0 -4.0215 1.6695 11.4259 H 0 0 0 0 0 0 -4.0714 0.2780 10.3453 H 0 0 0 0 0 0 -3.5402 3.1816 9.4836 H 0 0 0 0 0 0 -5.0518 2.3154 9.2325 H 0 0 0 0 0 0 -3.6614 3.0814 4.3662 H 0 0 0 0 0 0 -2.6930 1.9505 2.4084 H 0 0 0 0 0 0 -1.2719 -1.2356 4.9776 H 0 0 0 0 0 0 -2.2397 -0.1163 6.9062 H 0 0 0 0 0 0 -1.3679 0.2605 1.5229 H 0 0 0 0 0 0 -0.7194 -2.8570 0.4288 H 0 0 0 0 0 0 0.6944 -1.8751 0.7652 H 0 0 0 0 0 0 -1.5784 0.0564 -4.4892 H 0 0 0 0 0 0 -1.6983 0.6243 -2.8558 H 0 0 0 0 0 0 -1.1285 2.7397 -5.4769 H 0 0 0 0 0 0 1.1291 4.2878 -5.2246 H 0 0 0 0 0 0 2.6293 2.9771 -3.3207 H 0 0 0 0 0 0 1.2334 -0.4508 -5.5419 H 0 0 0 0 0 0 1.6423 -2.1347 -5.6702 H 0 0 0 0 0 0 0.2083 1.0127 -7.2196 H 0 0 0 0 0 0 -1.2134 2.1571 -8.8988 H 0 0 0 0 0 0 -3.2191 1.0191 -9.8301 H 0 0 0 0 0 0 -3.7995 -1.2831 -9.0748 H 0 0 0 0 0 0 -1.3533 -3.9934 -4.4343 H 0 0 0 0 0 0 -1.5319 -4.9387 -5.9144 H 0 0 0 0 0 0 0.0627 -4.4044 -5.3946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 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 28 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 34 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 39 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC02911471 > -19.1698 > 6.50229e-05 > 1 $$$$ ZINC02912033 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 -4.0618 -7.2419 -3.8417 C 0 0 0 0 0 0 -3.0624 -6.1174 -3.5452 C 0 0 0 0 0 0 -3.6349 -5.0557 -2.5956 C 0 0 0 0 0 0 -2.6323 -3.9304 -2.2997 C 0 0 0 0 0 0 -3.2192 -2.9524 -1.3713 N 0 0 0 0 0 0 -3.9095 -1.7747 -1.9352 C 0 0 0 0 0 0 -2.9695 -0.8242 -2.7045 C 0 0 0 0 0 0 -3.6803 0.4692 -3.1307 C 0 0 0 0 0 0 -2.7583 1.4321 -3.8889 C 0 0 0 0 0 0 -2.8984 -3.0823 0.3286 S 0 0 0 0 0 0 -2.6686 -4.5039 0.6258 O 0 0 0 0 0 0 -3.9327 -2.3193 1.0422 O 0 0 0 0 0 0 -1.3385 -2.2095 0.4987 C 0 0 0 0 0 0 -0.1367 -2.9220 0.6485 C 0 0 0 0 0 0 1.0748 -2.2115 0.7756 C 0 0 0 0 0 0 1.1066 -0.8018 0.7416 C 0 0 0 0 0 0 -0.1115 -0.0844 0.5804 C 0 0 0 0 0 0 -1.3315 -0.8046 0.4846 C 0 0 0 0 0 0 -0.0448 1.3360 0.5265 C 0 0 0 0 0 0 1.2185 1.9547 0.6480 C 0 0 0 0 0 0 2.3526 1.1523 0.8122 C 0 0 0 0 0 0 3.5754 1.7340 0.9173 O 0 0 0 0 0 0 2.2958 -0.1831 0.8611 N 0 0 0 0 0 0 3.5908 2.6405 0.6641 H 0 0 0 0 0 0 -1.2462 2.2051 0.2935 C 0 0 0 0 0 0 -2.1003 1.9136 -0.5376 O 0 0 0 0 0 0 -1.3032 3.2880 1.0809 N 0 0 0 0 0 0 -2.2537 4.3976 1.0021 C 0 0 1 0 0 0 -3.1715 4.0323 1.4665 H 0 0 0 0 0 0 -1.7438 5.5773 1.8411 C 0 0 0 0 0 0 -2.6047 4.8451 -0.4155 C 0 0 0 0 0 0 -1.5856 5.1866 -1.3327 C 0 0 0 0 0 0 -1.9123 5.5889 -2.6423 C 0 0 0 0 0 0 -3.2604 5.6559 -3.0424 C 0 0 0 0 0 0 -4.2810 5.3218 -2.1319 C 0 0 0 0 0 0 -3.9544 4.9195 -0.8221 C 0 0 0 0 0 0 -4.9657 -6.8543 -4.3126 H 0 0 0 0 0 0 -3.6279 -7.9815 -4.5153 H 0 0 0 0 0 0 -4.3560 -7.7591 -2.9277 H 0 0 0 0 0 0 -2.7610 -5.6476 -4.4823 H 0 0 0 0 0 0 -2.1588 -6.5465 -3.1100 H 0 0 0 0 0 0 -3.9334 -5.5303 -1.6592 H 0 0 0 0 0 0 -4.5423 -4.6323 -3.0278 H 0 0 0 0 0 0 -2.3203 -3.4512 -3.2253 H 0 0 0 0 0 0 -1.7278 -4.3460 -1.8527 H 0 0 0 0 0 0 -4.7116 -2.1167 -2.5895 H 0 0 0 0 0 0 -4.3984 -1.2259 -1.1296 H 0 0 0 0 0 0 -2.1078 -0.5682 -2.0899 H 0 0 0 0 0 0 -2.5754 -1.3116 -3.5950 H 0 0 0 0 0 0 -4.5429 0.2290 -3.7531 H 0 0 0 0 0 0 -4.0695 0.9781 -2.2473 H 0 0 0 0 0 0 -3.2885 2.3468 -4.1557 H 0 0 0 0 0 0 -1.9030 1.7200 -3.2765 H 0 0 0 0 0 0 -2.3801 0.9830 -4.8073 H 0 0 0 0 0 0 -0.1528 -4.0026 0.6698 H 0 0 0 0 0 0 2.0046 -2.7458 0.8976 H 0 0 0 0 0 0 -2.2892 -0.3167 0.3801 H 0 0 0 0 0 0 1.3083 3.0286 0.5791 H 0 0 0 0 0 0 -0.5694 3.3567 1.7663 H 0 0 0 0 0 0 -2.4826 6.3795 1.8639 H 0 0 0 0 0 0 -1.5531 5.2817 2.8731 H 0 0 0 0 0 0 -0.8226 5.9934 1.4323 H 0 0 0 0 0 0 -0.5493 5.1308 -1.0353 H 0 0 0 0 0 0 -1.1290 5.8415 -3.3420 H 0 0 0 0 0 0 -3.5118 5.9599 -4.0481 H 0 0 0 0 0 0 -5.3155 5.3682 -2.4399 H 0 0 0 0 0 0 -4.7462 4.6559 -0.1362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 8 51 1 0 0 0 9 52 1 0 0 0 9 53 1 0 0 0 9 54 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 55 1 0 0 0 15 16 1 0 0 0 15 56 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 57 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 58 1 0 0 0 20 21 1 0 0 0 21 23 2 0 0 0 21 22 1 0 0 0 22 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 67 1 0 0 0 M END > ZINC02912033 > 28_S_27_31_30_29 > -67.9084 > 5.70063e-05 > 1 > 28_S_27_31_30_29 $$$$ ZINC02912033 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 -4.0618 -7.2419 -3.8417 C 0 0 0 0 0 0 -3.0624 -6.1174 -3.5452 C 0 0 0 0 0 0 -3.6349 -5.0557 -2.5956 C 0 0 0 0 0 0 -2.6323 -3.9304 -2.2997 C 0 0 0 0 0 0 -3.2192 -2.9524 -1.3713 N 0 0 0 0 0 0 -3.9095 -1.7747 -1.9352 C 0 0 0 0 0 0 -2.9695 -0.8242 -2.7045 C 0 0 0 0 0 0 -3.6803 0.4692 -3.1307 C 0 0 0 0 0 0 -2.7583 1.4321 -3.8889 C 0 0 0 0 0 0 -2.8984 -3.0823 0.3286 S 0 0 0 0 0 0 -2.6686 -4.5039 0.6258 O 0 0 0 0 0 0 -3.9327 -2.3193 1.0422 O 0 0 0 0 0 0 -1.3385 -2.2095 0.4987 C 0 0 0 0 0 0 -0.1367 -2.9220 0.6485 C 0 0 0 0 0 0 1.0748 -2.2115 0.7756 C 0 0 0 0 0 0 1.1066 -0.8018 0.7416 C 0 0 0 0 0 0 -0.1115 -0.0844 0.5804 C 0 0 0 0 0 0 -1.3315 -0.8046 0.4846 C 0 0 0 0 0 0 -0.0448 1.3360 0.5265 C 0 0 0 0 0 0 1.2185 1.9547 0.6480 C 0 0 0 0 0 0 2.3526 1.1523 0.8122 C 0 0 0 0 0 0 3.5754 1.7340 0.9173 O 0 0 0 0 0 0 2.2958 -0.1831 0.8611 N 0 0 0 0 0 0 3.5908 2.6405 0.6641 H 0 0 0 0 0 0 -1.2462 2.2051 0.2935 C 0 0 0 0 0 0 -2.1003 1.9136 -0.5376 O 0 0 0 0 0 0 -1.3032 3.2880 1.0809 N 0 0 0 0 0 0 -2.2537 4.3976 1.0021 C 0 0 1 0 0 0 -3.1715 4.0323 1.4665 H 0 0 0 0 0 0 -1.7438 5.5773 1.8411 C 0 0 0 0 0 0 -2.6047 4.8451 -0.4155 C 0 0 0 0 0 0 -1.5856 5.1866 -1.3327 C 0 0 0 0 0 0 -1.9123 5.5889 -2.6423 C 0 0 0 0 0 0 -3.2604 5.6559 -3.0424 C 0 0 0 0 0 0 -4.2810 5.3218 -2.1319 C 0 0 0 0 0 0 -3.9544 4.9195 -0.8221 C 0 0 0 0 0 0 -4.9657 -6.8543 -4.3126 H 0 0 0 0 0 0 -3.6279 -7.9815 -4.5153 H 0 0 0 0 0 0 -4.3560 -7.7591 -2.9277 H 0 0 0 0 0 0 -2.7610 -5.6476 -4.4823 H 0 0 0 0 0 0 -2.1588 -6.5465 -3.1100 H 0 0 0 0 0 0 -3.9334 -5.5303 -1.6592 H 0 0 0 0 0 0 -4.5423 -4.6323 -3.0278 H 0 0 0 0 0 0 -2.3203 -3.4512 -3.2253 H 0 0 0 0 0 0 -1.7278 -4.3460 -1.8527 H 0 0 0 0 0 0 -4.7116 -2.1167 -2.5895 H 0 0 0 0 0 0 -4.3984 -1.2259 -1.1296 H 0 0 0 0 0 0 -2.1078 -0.5682 -2.0899 H 0 0 0 0 0 0 -2.5754 -1.3116 -3.5950 H 0 0 0 0 0 0 -4.5429 0.2290 -3.7531 H 0 0 0 0 0 0 -4.0695 0.9781 -2.2473 H 0 0 0 0 0 0 -3.2885 2.3468 -4.1557 H 0 0 0 0 0 0 -1.9030 1.7200 -3.2765 H 0 0 0 0 0 0 -2.3801 0.9830 -4.8073 H 0 0 0 0 0 0 -0.1528 -4.0026 0.6698 H 0 0 0 0 0 0 2.0046 -2.7458 0.8976 H 0 0 0 0 0 0 -2.2892 -0.3167 0.3801 H 0 0 0 0 0 0 1.3083 3.0286 0.5791 H 0 0 0 0 0 0 -0.5694 3.3567 1.7663 H 0 0 0 0 0 0 -2.4826 6.3795 1.8639 H 0 0 0 0 0 0 -1.5531 5.2817 2.8731 H 0 0 0 0 0 0 -0.8226 5.9934 1.4323 H 0 0 0 0 0 0 -0.5493 5.1308 -1.0353 H 0 0 0 0 0 0 -1.1290 5.8415 -3.3420 H 0 0 0 0 0 0 -3.5118 5.9599 -4.0481 H 0 0 0 0 0 0 -5.3155 5.3682 -2.4399 H 0 0 0 0 0 0 -4.7462 4.6559 -0.1362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 8 51 1 0 0 0 9 52 1 0 0 0 9 53 1 0 0 0 9 54 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 55 1 0 0 0 15 16 1 0 0 0 15 56 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 57 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 58 1 0 0 0 20 21 1 0 0 0 21 23 2 0 0 0 21 22 1 0 0 0 22 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 67 1 0 0 0 M END > ZINC02912033 > 28_S_27_31_30_29 > -67.9084 > 5.70063e-05 > 1 > 28_S_27_31_30_29 $$$$ ZINC02923184 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 5.7606 0.7605 7.4857 C 0 0 0 0 0 0 4.2352 0.9008 7.4172 C 0 0 0 0 0 0 3.6792 0.6212 6.0135 C 0 0 0 0 0 0 2.1469 0.7656 5.9535 C 0 0 0 0 0 0 1.5933 0.3933 4.6357 N 0 0 2 0 0 0 2.1365 1.0733 3.4397 C 0 0 0 0 0 0 2.0990 2.6082 3.5480 C 0 0 0 0 0 0 -0.0163 -0.2587 4.5727 S 0 0 0 0 0 0 -0.2023 -1.1026 5.7621 O 0 0 0 0 0 0 -0.2227 -0.8030 3.2230 O 0 0 0 0 0 0 -1.0287 1.2137 4.7615 C 0 0 0 0 0 0 -1.3615 1.6687 6.0484 C 0 0 0 0 0 0 -2.1393 2.8355 6.1903 C 0 0 0 0 0 0 -2.5965 3.5532 5.0660 C 0 0 0 0 0 0 -2.2643 3.0852 3.7635 C 0 0 0 0 0 0 -1.4815 1.9081 3.6240 C 0 0 0 0 0 0 -2.7279 3.8424 2.6528 C 0 0 0 0 0 0 -3.4988 4.9980 2.8978 C 0 0 0 0 0 0 -3.7741 5.3614 4.2184 C 0 0 0 0 0 0 -4.5301 6.4625 4.4621 O 0 0 0 0 0 0 -3.3251 4.6670 5.2699 N 0 0 0 0 0 0 -5.1183 6.6682 3.7562 H 0 0 0 0 0 0 -2.4520 3.4727 1.2270 C 0 0 0 0 0 0 -2.6271 2.3364 0.7966 O 0 0 0 0 0 0 -1.9996 4.4897 0.4871 N 0 0 0 0 0 0 -2.0075 4.5478 -0.9688 C 0 0 0 0 0 0 -3.3812 4.3088 -1.5825 C 0 0 0 0 0 0 -3.6038 3.1559 -2.3644 C 0 0 0 0 0 0 -4.8664 2.9188 -2.9366 C 0 0 0 0 0 0 -5.9115 3.8359 -2.7283 C 0 0 0 0 0 0 -5.6973 4.9861 -1.9451 C 0 0 0 0 0 0 -4.4295 5.2350 -1.3605 C 0 0 0 0 0 0 -4.1512 6.3359 -0.5738 O 0 0 0 0 0 0 -5.1808 7.2880 -0.3515 C 0 0 0 0 0 0 -4.6174 8.4042 0.5304 C 0 0 0 0 0 0 6.0771 -0.2475 7.2155 H 0 0 0 0 0 0 6.2540 1.4593 6.8095 H 0 0 0 0 0 0 6.1250 0.9620 8.4936 H 0 0 0 0 0 0 3.9522 1.9067 7.7301 H 0 0 0 0 0 0 3.7800 0.2158 8.1341 H 0 0 0 0 0 0 3.9565 -0.3893 5.7093 H 0 0 0 0 0 0 4.1565 1.2997 5.3071 H 0 0 0 0 0 0 1.8352 1.7791 6.2076 H 0 0 0 0 0 0 1.7126 0.1189 6.7165 H 0 0 0 0 0 0 3.1572 0.7327 3.2660 H 0 0 0 0 0 0 1.5765 0.7610 2.5575 H 0 0 0 0 0 0 2.7536 2.9813 4.3349 H 0 0 0 0 0 0 2.4305 3.0623 2.6140 H 0 0 0 0 0 0 1.0933 2.9750 3.7485 H 0 0 0 0 0 0 -1.0187 1.1190 6.9136 H 0 0 0 0 0 0 -2.4017 3.1953 7.1735 H 0 0 0 0 0 0 -1.2088 1.5082 2.6581 H 0 0 0 0 0 0 -3.8883 5.5716 2.0677 H 0 0 0 0 0 0 -1.8883 5.3635 0.9751 H 0 0 0 0 0 0 -1.2935 3.8182 -1.3537 H 0 0 0 0 0 0 -1.6501 5.5281 -1.2849 H 0 0 0 0 0 0 -2.8090 2.4396 -2.5152 H 0 0 0 0 0 0 -5.0332 2.0303 -3.5287 H 0 0 0 0 0 0 -6.8825 3.6532 -3.1653 H 0 0 0 0 0 0 -6.5284 5.6598 -1.8069 H 0 0 0 0 0 0 -5.5247 7.7068 -1.2987 H 0 0 0 0 0 0 -6.0314 6.8202 0.1467 H 0 0 0 0 0 0 -3.7749 8.8960 0.0434 H 0 0 0 0 0 0 -5.3749 9.1623 0.7306 H 0 0 0 0 0 0 -4.2701 8.0157 1.4874 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 7 49 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 50 1 0 0 0 13 14 1 0 0 0 13 51 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 16 52 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 53 1 0 0 0 18 19 1 0 0 0 19 21 2 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 M END > ZINC02923184 > -64.1895 > 9.94035e-05 > 1 > 5_S_8_4_6 $$$$ ZINC02923184 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 5.7606 0.7605 7.4857 C 0 0 0 0 0 0 4.2352 0.9008 7.4172 C 0 0 0 0 0 0 3.6792 0.6212 6.0135 C 0 0 0 0 0 0 2.1469 0.7656 5.9535 C 0 0 0 0 0 0 1.5933 0.3933 4.6357 N 0 0 2 0 0 0 2.1365 1.0733 3.4397 C 0 0 0 0 0 0 2.0990 2.6082 3.5480 C 0 0 0 0 0 0 -0.0163 -0.2587 4.5727 S 0 0 0 0 0 0 -0.2023 -1.1026 5.7621 O 0 0 0 0 0 0 -0.2227 -0.8030 3.2230 O 0 0 0 0 0 0 -1.0287 1.2137 4.7615 C 0 0 0 0 0 0 -1.3615 1.6687 6.0484 C 0 0 0 0 0 0 -2.1393 2.8355 6.1903 C 0 0 0 0 0 0 -2.5965 3.5532 5.0660 C 0 0 0 0 0 0 -2.2643 3.0852 3.7635 C 0 0 0 0 0 0 -1.4815 1.9081 3.6240 C 0 0 0 0 0 0 -2.7279 3.8424 2.6528 C 0 0 0 0 0 0 -3.4988 4.9980 2.8978 C 0 0 0 0 0 0 -3.7741 5.3614 4.2184 C 0 0 0 0 0 0 -4.5301 6.4625 4.4621 O 0 0 0 0 0 0 -3.3251 4.6670 5.2699 N 0 0 0 0 0 0 -5.1183 6.6682 3.7562 H 0 0 0 0 0 0 -2.4520 3.4727 1.2270 C 0 0 0 0 0 0 -2.6271 2.3364 0.7966 O 0 0 0 0 0 0 -1.9996 4.4897 0.4871 N 0 0 0 0 0 0 -2.0075 4.5478 -0.9688 C 0 0 0 0 0 0 -3.3812 4.3088 -1.5825 C 0 0 0 0 0 0 -3.6038 3.1559 -2.3644 C 0 0 0 0 0 0 -4.8664 2.9188 -2.9366 C 0 0 0 0 0 0 -5.9115 3.8359 -2.7283 C 0 0 0 0 0 0 -5.6973 4.9861 -1.9451 C 0 0 0 0 0 0 -4.4295 5.2350 -1.3605 C 0 0 0 0 0 0 -4.1512 6.3359 -0.5738 O 0 0 0 0 0 0 -5.1808 7.2880 -0.3515 C 0 0 0 0 0 0 -4.6174 8.4042 0.5304 C 0 0 0 0 0 0 6.0771 -0.2475 7.2155 H 0 0 0 0 0 0 6.2540 1.4593 6.8095 H 0 0 0 0 0 0 6.1250 0.9620 8.4936 H 0 0 0 0 0 0 3.9522 1.9067 7.7301 H 0 0 0 0 0 0 3.7800 0.2158 8.1341 H 0 0 0 0 0 0 3.9565 -0.3893 5.7093 H 0 0 0 0 0 0 4.1565 1.2997 5.3071 H 0 0 0 0 0 0 1.8352 1.7791 6.2076 H 0 0 0 0 0 0 1.7126 0.1189 6.7165 H 0 0 0 0 0 0 3.1572 0.7327 3.2660 H 0 0 0 0 0 0 1.5765 0.7610 2.5575 H 0 0 0 0 0 0 2.7536 2.9813 4.3349 H 0 0 0 0 0 0 2.4305 3.0623 2.6140 H 0 0 0 0 0 0 1.0933 2.9750 3.7485 H 0 0 0 0 0 0 -1.0187 1.1190 6.9136 H 0 0 0 0 0 0 -2.4017 3.1953 7.1735 H 0 0 0 0 0 0 -1.2088 1.5082 2.6581 H 0 0 0 0 0 0 -3.8883 5.5716 2.0677 H 0 0 0 0 0 0 -1.8883 5.3635 0.9751 H 0 0 0 0 0 0 -1.2935 3.8182 -1.3537 H 0 0 0 0 0 0 -1.6501 5.5281 -1.2849 H 0 0 0 0 0 0 -2.8090 2.4396 -2.5152 H 0 0 0 0 0 0 -5.0332 2.0303 -3.5287 H 0 0 0 0 0 0 -6.8825 3.6532 -3.1653 H 0 0 0 0 0 0 -6.5284 5.6598 -1.8069 H 0 0 0 0 0 0 -5.5247 7.7068 -1.2987 H 0 0 0 0 0 0 -6.0314 6.8202 0.1467 H 0 0 0 0 0 0 -3.7749 8.8960 0.0434 H 0 0 0 0 0 0 -5.3749 9.1623 0.7306 H 0 0 0 0 0 0 -4.2701 8.0157 1.4874 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 7 49 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 50 1 0 0 0 13 14 1 0 0 0 13 51 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 16 52 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 53 1 0 0 0 18 19 1 0 0 0 19 21 2 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 M END > ZINC02923184 > -64.1895 > 9.94035e-05 > 1 > 5_S_8_4_6 $$$$ ZINC02928379 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -8.4832 -6.2274 -1.9547 C 0 0 0 0 0 0 -7.5753 -6.2131 -0.7238 C 0 0 0 0 0 0 -6.8689 -4.9815 -0.7053 O 0 0 0 0 0 0 -5.9953 -4.7408 0.3331 C 0 0 0 0 0 0 -5.7296 -5.6564 1.3797 C 0 0 0 0 0 0 -4.8131 -5.3318 2.3980 C 0 0 0 0 0 0 -4.1460 -4.0839 2.3929 C 0 0 0 0 0 0 -4.4153 -3.1651 1.3574 C 0 0 0 0 0 0 -5.3298 -3.4995 0.3317 C 0 0 0 0 0 0 -3.6943 -1.9445 1.4021 N 0 0 0 0 0 0 -4.0192 -0.7436 0.9039 C 0 0 0 0 0 0 -5.0269 -0.5226 0.2363 O 0 0 0 0 0 0 -3.0600 0.4031 1.2589 C 0 0 1 0 0 0 -2.1010 0.1511 0.8039 H 0 0 0 0 0 0 -3.5080 1.7558 0.6589 C 0 0 0 0 0 0 -2.4656 2.8547 0.7941 C 0 0 0 0 0 0 -1.4668 3.0051 -0.1912 C 0 0 0 0 0 0 -0.5164 4.0386 -0.0834 C 0 0 0 0 0 0 -0.5562 4.9223 1.0118 C 0 0 0 0 0 0 -1.5493 4.7733 1.9991 C 0 0 0 0 0 0 -2.5024 3.7421 1.8904 C 0 0 0 0 0 0 -2.8818 0.5282 2.7122 N 0 0 2 0 0 0 -1.5242 -0.1939 3.4547 S 0 0 0 0 0 0 -1.7962 -0.2067 4.8975 O 0 0 0 0 0 0 -1.2560 -1.4409 2.7240 O 0 0 0 0 0 0 -0.2062 0.9689 3.1106 C 0 0 0 0 0 0 -0.0318 2.0827 3.9548 C 0 0 0 0 0 0 1.0081 2.9992 3.6997 C 0 0 0 0 0 0 1.8622 2.7980 2.5956 C 0 0 0 0 0 0 1.6929 1.6696 1.7597 C 0 0 0 0 0 0 0.6547 0.7512 2.0168 C 0 0 0 0 0 0 2.6659 1.4567 0.6139 C 0 0 0 0 0 0 3.2080 2.7910 0.0669 C 0 0 0 0 0 0 3.5957 3.7674 1.1833 C 0 0 0 0 0 0 4.4972 4.5807 1.0121 O 0 0 0 0 0 0 2.8976 3.7241 2.3261 N 0 0 0 0 0 0 -3.2383 -3.6867 3.3524 O 0 0 0 0 0 0 -2.9328 -4.5725 4.4167 C 0 0 0 0 0 0 -1.9112 -3.8800 5.3202 C 0 0 0 0 0 0 -7.8993 -6.1309 -2.8703 H 0 0 0 0 0 0 -9.0492 -7.1570 -2.0130 H 0 0 0 0 0 0 -9.1944 -5.4018 -1.9231 H 0 0 0 0 0 0 -6.8785 -7.0512 -0.7723 H 0 0 0 0 0 0 -8.1793 -6.3197 0.1786 H 0 0 0 0 0 0 -6.2142 -6.6193 1.4237 H 0 0 0 0 0 0 -4.6386 -6.0598 3.1745 H 0 0 0 0 0 0 -5.5309 -2.8134 -0.4772 H 0 0 0 0 0 0 -2.8684 -1.9677 1.9973 H 0 0 0 0 0 0 -4.4404 2.0832 1.1215 H 0 0 0 0 0 0 -3.7342 1.6387 -0.4027 H 0 0 0 0 0 0 -1.4321 2.3365 -1.0393 H 0 0 0 0 0 0 0.2398 4.1584 -0.8450 H 0 0 0 0 0 0 0.1741 5.7144 1.0933 H 0 0 0 0 0 0 -1.5817 5.4513 2.8394 H 0 0 0 0 0 0 -3.2624 3.6334 2.6509 H 0 0 0 0 0 0 -3.7314 0.2825 3.2184 H 0 0 0 0 0 0 -0.7016 2.2261 4.7900 H 0 0 0 0 0 0 1.1316 3.8567 4.3450 H 0 0 0 0 0 0 0.5157 -0.1187 1.3921 H 0 0 0 0 0 0 2.1792 0.8989 -0.1865 H 0 0 0 0 0 0 3.4911 0.8415 0.9745 H 0 0 0 0 0 0 2.4423 3.2804 -0.5337 H 0 0 0 0 0 0 4.0602 2.6191 -0.5910 H 0 0 0 0 0 0 3.1226 4.4169 3.0226 H 0 0 0 0 0 0 -3.8315 -4.8083 4.9885 H 0 0 0 0 0 0 -2.5145 -5.5033 4.0308 H 0 0 0 0 0 0 -1.6324 -4.5164 6.1598 H 0 0 0 0 0 0 -1.0047 -3.6350 4.7661 H 0 0 0 0 0 0 -2.3133 -2.9492 5.7216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 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 22 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 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 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 36 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 M END > ZINC02928379 > 13_R_22_11_15_14 > -46.0681 > 8.63623e-05 > 1 > 13_R_22_11_15_14 > 22_R_23_13_56 $$$$ ZINC02934431 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 6.8057 10.0226 0.6615 C 0 0 0 0 0 0 5.5594 10.6988 1.2217 C 0 0 0 0 0 0 5.6789 12.0462 1.6260 C 0 0 0 0 0 0 4.5784 12.7396 2.1520 C 0 0 0 0 0 0 3.3416 12.0861 2.2779 C 0 0 0 0 0 0 3.1992 10.7427 1.8810 C 0 0 0 0 0 0 4.3094 10.0211 1.3442 C 0 0 0 0 0 0 4.2015 8.6003 0.9134 C 0 0 0 0 0 0 3.1255 7.9045 1.0194 N 0 0 0 0 0 0 3.1789 6.6238 0.5847 N 0 0 0 0 0 0 2.1367 5.7857 0.5371 C 0 0 0 0 0 0 1.0126 6.1581 0.8757 O 0 0 0 0 0 0 2.4384 4.4167 0.0747 C 0 0 0 0 0 0 1.3865 3.6789 -0.3562 C 0 0 0 0 0 0 1.4047 2.2961 -0.8698 C 0 0 0 0 0 0 2.4002 1.8322 -1.7549 C 0 0 0 0 0 0 2.3981 0.4967 -2.1944 C 0 0 0 0 0 0 1.3962 -0.4042 -1.7578 C 0 0 0 0 0 0 0.3888 0.0532 -0.8777 C 0 0 0 0 0 0 0.4026 1.4025 -0.4428 C 0 0 0 0 0 0 -0.5628 -0.8656 -0.4850 O 0 0 0 0 0 0 -1.6200 -0.4307 0.3566 C 0 0 0 0 0 0 1.3378 -1.7267 -2.1458 O 0 0 0 0 0 0 2.3179 -2.2126 -3.0500 C 0 0 0 0 0 0 3.7025 3.7917 0.1429 N 0 0 0 0 0 0 4.9283 4.2326 -0.1839 C 0 0 0 0 0 0 5.1801 5.3598 -0.6080 O 0 0 0 0 0 0 6.0062 3.1921 -0.0942 C 0 0 0 0 0 0 5.9875 2.2034 0.9191 C 0 0 0 0 0 0 7.0115 1.2384 0.9903 C 0 0 0 0 0 0 8.0661 1.2584 0.0581 C 0 0 0 0 0 0 8.1014 2.2483 -0.9420 C 0 0 0 0 0 0 7.0780 3.2136 -1.0141 C 0 0 0 0 0 0 1.9583 10.1883 2.0379 O 0 0 0 0 0 0 4.7228 14.0409 2.5346 O 0 0 0 0 0 0 6.6408 9.6980 -0.3666 H 0 0 0 0 0 0 7.6601 10.7001 0.6555 H 0 0 0 0 0 0 7.0814 9.1571 1.2650 H 0 0 0 0 0 0 6.6235 12.5633 1.5351 H 0 0 0 0 0 0 2.4847 12.6058 2.6801 H 0 0 0 0 0 0 5.0855 8.1277 0.4840 H 0 0 0 0 0 0 4.0693 6.3066 0.2005 H 0 0 0 0 0 0 0.4026 4.1328 -0.3627 H 0 0 0 0 0 0 3.1643 2.5014 -2.1228 H 0 0 0 0 0 0 3.1773 0.1878 -2.8736 H 0 0 0 0 0 0 -0.3504 1.7743 0.2349 H 0 0 0 0 0 0 -1.2454 -0.0839 1.3205 H 0 0 0 0 0 0 -2.2042 0.3619 -0.1130 H 0 0 0 0 0 0 -2.2932 -1.2664 0.5471 H 0 0 0 0 0 0 2.2848 -1.6771 -3.9998 H 0 0 0 0 0 0 3.3209 -2.1415 -2.6272 H 0 0 0 0 0 0 2.1228 -3.2644 -3.2586 H 0 0 0 0 0 0 3.6603 2.8007 0.3241 H 0 0 0 0 0 0 5.1991 2.1789 1.6580 H 0 0 0 0 0 0 6.9927 0.4848 1.7649 H 0 0 0 0 0 0 8.8527 0.5195 0.1150 H 0 0 0 0 0 0 8.9155 2.2699 -1.6525 H 0 0 0 0 0 0 7.1152 3.9739 -1.7824 H 0 0 0 0 0 0 1.9428 9.2806 1.7446 H 0 0 0 0 0 0 3.9285 14.4258 2.8728 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 39 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 40 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 41 1 0 0 0 9 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 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 43 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 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 50 1 0 0 0 24 51 1 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 28 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02934431 > 28.4258 > 6.3789e-05 > 1 $$$$ ZINC02935026 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 6.7982 9.9950 0.5155 C 0 0 0 0 0 0 5.5413 10.7042 1.0076 C 0 0 0 0 0 0 5.6626 12.0631 1.3616 C 0 0 0 0 0 0 4.5570 12.7901 1.8251 C 0 0 0 0 0 0 3.3011 12.1616 1.9512 C 0 0 0 0 0 0 3.1590 10.7997 1.5871 C 0 0 0 0 0 0 4.2796 10.0482 1.1126 C 0 0 0 0 0 0 4.1742 8.6137 0.7239 C 0 0 0 0 0 0 3.0952 7.9217 0.8264 N 0 0 0 0 0 0 3.1574 6.6283 0.4325 N 0 0 0 0 0 0 2.1156 5.7898 0.3840 C 0 0 0 0 0 0 0.9834 6.1732 0.6807 O 0 0 0 0 0 0 2.4276 4.4067 -0.0266 C 0 0 0 0 0 0 1.3866 3.6561 -0.4619 C 0 0 0 0 0 0 1.4166 2.2576 -0.9308 C 0 0 0 0 0 0 2.4348 1.7654 -1.7737 C 0 0 0 0 0 0 2.4426 0.4166 -2.1706 C 0 0 0 0 0 0 1.4281 -0.4694 -1.7329 C 0 0 0 0 0 0 0.3981 0.0162 -0.8951 C 0 0 0 0 0 0 0.4021 1.3786 -0.5028 C 0 0 0 0 0 0 -0.5652 -0.8891 -0.4992 O 0 0 0 0 0 0 -1.6437 -0.4272 0.2998 C 0 0 0 0 0 0 1.3782 -1.8035 -2.0802 O 0 0 0 0 0 0 2.3817 -2.3183 -2.9417 C 0 0 0 0 0 0 3.6887 3.7838 0.0952 N 0 0 0 0 0 0 4.9227 4.2134 -0.2149 C 0 0 0 0 0 0 5.1862 5.3256 -0.6703 O 0 0 0 0 0 0 5.9972 3.1764 -0.0627 C 0 0 0 0 0 0 5.9518 2.2225 0.9825 C 0 0 0 0 0 0 6.9729 1.2604 1.1123 C 0 0 0 0 0 0 8.0509 1.2491 0.2071 C 0 0 0 0 0 0 8.1125 2.2048 -0.8245 C 0 0 0 0 0 0 7.0921 3.1670 -0.9552 C 0 0 0 0 0 0 1.9132 10.2408 1.6993 O 0 0 0 0 0 0 2.1014 12.9501 2.4629 C 0 0 0 0 0 0 4.7256 14.1070 2.1390 O 0 0 0 0 0 0 6.6677 9.6417 -0.5080 H 0 0 0 0 0 0 7.6619 10.6608 0.5219 H 0 0 0 0 0 0 7.0394 9.1449 1.1548 H 0 0 0 0 0 0 6.6151 12.5665 1.2769 H 0 0 0 0 0 0 5.0656 8.1253 0.3290 H 0 0 0 0 0 0 4.0569 6.2988 0.0812 H 0 0 0 0 0 0 0.4038 4.1100 -0.5090 H 0 0 0 0 0 0 3.2095 2.4222 -2.1418 H 0 0 0 0 0 0 3.2394 0.0859 -2.8184 H 0 0 0 0 0 0 -0.3683 1.7722 0.1422 H 0 0 0 0 0 0 -2.3229 -1.2561 0.4986 H 0 0 0 0 0 0 -1.2943 -0.0504 1.2619 H 0 0 0 0 0 0 -2.2140 0.3505 -0.2099 H 0 0 0 0 0 0 2.3751 -1.8133 -3.9085 H 0 0 0 0 0 0 3.3730 -2.2344 -2.4943 H 0 0 0 0 0 0 2.1909 -3.3762 -3.1221 H 0 0 0 0 0 0 3.6407 2.7995 0.3085 H 0 0 0 0 0 0 5.1448 2.2229 1.7014 H 0 0 0 0 0 0 6.9337 0.5334 1.9111 H 0 0 0 0 0 0 8.8352 0.5126 0.3089 H 0 0 0 0 0 0 8.9445 2.2025 -1.5142 H 0 0 0 0 0 0 7.1495 3.9011 -1.7474 H 0 0 0 0 0 0 1.9202 9.3240 1.4359 H 0 0 0 0 0 0 1.5912 13.4326 1.6295 H 0 0 0 0 0 0 1.3832 12.3057 2.9701 H 0 0 0 0 0 0 2.3951 13.7112 3.1842 H 0 0 0 0 0 0 3.9180 14.5281 2.3877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 36 1 0 0 0 5 6 2 0 0 0 5 35 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 41 1 0 0 0 9 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 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 43 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 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 50 1 0 0 0 24 51 1 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 28 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC02935026 > 22.1408 > 0.000110097 > 1 $$$$ ZINC02940688 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.2496 1.6817 0.9296 C 0 0 0 0 0 0 0.1098 0.1635 0.8078 C 0 0 0 0 0 0 0.1954 -0.1830 -0.5666 O 0 0 0 0 0 0 0.0978 -1.5160 -0.9115 C 0 0 0 0 0 0 -0.0907 -2.5764 0.0095 C 0 0 0 0 0 0 -0.1792 -3.9137 -0.4384 C 0 0 0 0 0 0 -0.0771 -4.1896 -1.8216 C 0 0 0 0 0 0 0.1098 -3.1419 -2.7423 C 0 0 0 0 0 0 0.1955 -1.8164 -2.2833 C 0 0 0 0 0 0 0.3758 -0.7928 -3.1606 O 0 0 0 0 0 0 -0.3760 -4.9871 0.5484 C 0 0 0 0 0 0 -0.4636 -6.2234 0.2097 N 0 0 0 0 0 0 -0.6470 -7.1142 1.2135 N 0 0 0 0 0 0 -0.6735 -8.4451 1.0708 C 0 0 0 0 0 0 -0.4913 -8.9719 -0.0274 O 0 0 0 0 0 0 -0.9460 -9.2099 2.3036 C 0 0 0 0 0 0 -0.5774 -10.5141 2.3008 C 0 0 0 0 0 0 -0.7257 -11.4986 3.3892 C 0 0 0 0 0 0 -0.4650 -11.1707 4.7494 C 0 0 0 0 0 0 -0.6415 -12.1249 5.7770 C 0 0 0 0 0 0 -1.0792 -13.4062 5.4110 C 0 0 0 0 0 0 -1.3281 -13.7357 4.0958 C 0 0 0 0 0 0 -1.1601 -12.8050 3.0583 C 0 0 0 0 0 0 -1.7351 -15.0279 4.0203 O 0 0 0 0 0 0 -1.7267 -15.5110 5.3393 C 0 0 0 0 0 0 -1.3198 -14.4807 6.2034 O 0 0 0 0 0 0 -1.6457 -8.7186 3.4267 N 0 0 0 0 0 0 -1.5248 -7.5676 4.1079 C 0 0 0 0 0 0 -0.7328 -6.6675 3.8314 O 0 0 0 0 0 0 -2.3787 -7.4819 5.3392 C 0 0 0 0 0 0 -3.6775 -8.0446 5.3699 C 0 0 0 0 0 0 -4.4669 -7.9483 6.5329 C 0 0 0 0 0 0 -3.9707 -7.2823 7.6695 C 0 0 0 0 0 0 -2.6871 -6.7052 7.6414 C 0 0 0 0 0 0 -1.8971 -6.8007 6.4790 C 0 0 0 0 0 0 1.2071 2.0191 0.5321 H 0 0 0 0 0 0 -0.5409 2.1924 0.3794 H 0 0 0 0 0 0 0.1899 1.9969 1.9714 H 0 0 0 0 0 0 0.9043 -0.3245 1.3746 H 0 0 0 0 0 0 -0.8499 -0.1506 1.2213 H 0 0 0 0 0 0 -0.1697 -2.3817 1.0677 H 0 0 0 0 0 0 -0.1409 -5.2058 -2.1855 H 0 0 0 0 0 0 0.1876 -3.3548 -3.7984 H 0 0 0 0 0 0 0.4112 0.0180 -2.6710 H 0 0 0 0 0 0 -0.4466 -4.7031 1.6005 H 0 0 0 0 0 0 -0.7006 -6.7322 2.1572 H 0 0 0 0 0 0 -0.0887 -10.9115 1.4191 H 0 0 0 0 0 0 -0.1043 -10.1877 5.0146 H 0 0 0 0 0 0 -0.4404 -11.8827 6.8100 H 0 0 0 0 0 0 -1.3667 -13.0863 2.0358 H 0 0 0 0 0 0 -2.7278 -15.8459 5.6134 H 0 0 0 0 0 0 -1.0327 -16.3489 5.4170 H 0 0 0 0 0 0 -2.2272 -9.4052 3.8812 H 0 0 0 0 0 0 -4.0875 -8.5439 4.5035 H 0 0 0 0 0 0 -5.4575 -8.3804 6.5524 H 0 0 0 0 0 0 -4.5775 -7.2071 8.5605 H 0 0 0 0 0 0 -2.3087 -6.1864 8.5106 H 0 0 0 0 0 0 -0.9138 -6.3505 6.4635 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 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 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 49 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 50 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 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 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC02940688 > 13.7437 > 4.07408e-05 > 1 $$$$ ZINC02941408 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.4321 6.3837 0.9898 C 0 0 0 0 0 0 1.6655 5.8920 0.4898 O 0 0 0 0 0 0 1.7807 4.5419 0.2275 C 0 0 0 0 0 0 0.7332 3.6079 0.4178 C 0 0 0 0 0 0 0.9232 2.2401 0.1271 C 0 0 0 0 0 0 2.1750 1.7982 -0.3586 C 0 0 0 0 0 0 3.2340 2.7152 -0.5551 C 0 0 0 0 0 0 3.0208 4.0753 -0.2594 C 0 0 0 0 0 0 4.0583 4.9354 -0.4591 O 0 0 0 0 0 0 4.4871 2.3738 -1.0243 O 0 0 0 0 0 0 4.7376 1.0073 -1.3226 C 0 0 0 0 0 0 -0.1918 1.3037 0.3379 C 0 0 0 0 0 0 -0.0878 0.0485 0.0833 N 0 0 0 0 0 0 -1.1832 -0.7121 0.3184 N 0 0 0 0 0 0 -1.2382 -2.0440 0.1943 C 0 0 0 0 0 0 -0.2426 -2.6940 -0.1277 O 0 0 0 0 0 0 -2.5581 -2.6525 0.4533 C 0 0 0 0 0 0 -2.5679 -3.9773 0.7390 C 0 0 0 0 0 0 -3.7339 -4.8291 1.0405 C 0 0 0 0 0 0 -4.7996 -4.3886 1.8745 C 0 0 0 0 0 0 -5.9192 -5.2140 2.1254 C 0 0 0 0 0 0 -5.9430 -6.4826 1.5274 C 0 0 0 0 0 0 -4.9128 -6.9211 0.7234 C 0 0 0 0 0 0 -3.7910 -6.1192 0.4597 C 0 0 0 0 0 0 -5.1853 -8.1736 0.2781 O 0 0 0 0 0 0 -6.4266 -8.5187 0.8382 C 0 0 0 0 0 0 -6.8946 -7.4455 1.6147 O 0 0 0 0 0 0 -3.7985 -1.9911 0.3247 N 0 0 0 0 0 0 -4.2087 -0.7895 0.7620 C 0 0 0 0 0 0 -3.5070 0.0102 1.3799 O 0 0 0 0 0 0 -5.6648 -0.5082 0.5308 C 0 0 0 0 0 0 -6.3209 -0.9598 -0.6396 C 0 0 0 0 0 0 -7.6869 -0.6802 -0.8420 C 0 0 0 0 0 0 -8.4052 0.0595 0.1163 C 0 0 0 0 0 0 -7.7562 0.5268 1.2746 C 0 0 0 0 0 0 -6.3904 0.2480 1.4778 C 0 0 0 0 0 0 0.5124 7.4594 1.1459 H 0 0 0 0 0 0 -0.3811 6.2135 0.2831 H 0 0 0 0 0 0 0.1813 5.9297 1.9494 H 0 0 0 0 0 0 -0.2287 3.9266 0.7882 H 0 0 0 0 0 0 2.3060 0.7486 -0.5756 H 0 0 0 0 0 0 4.7966 4.4394 -0.7827 H 0 0 0 0 0 0 5.7631 0.8972 -1.6748 H 0 0 0 0 0 0 4.6242 0.3782 -0.4385 H 0 0 0 0 0 0 4.0780 0.6434 -2.1117 H 0 0 0 0 0 0 -1.1299 1.7072 0.7249 H 0 0 0 0 0 0 -2.0035 -0.2299 0.6852 H 0 0 0 0 0 0 -1.6220 -4.5038 0.7855 H 0 0 0 0 0 0 -4.7569 -3.4192 2.3491 H 0 0 0 0 0 0 -6.7282 -4.8865 2.7614 H 0 0 0 0 0 0 -2.9990 -6.4841 -0.1780 H 0 0 0 0 0 0 -7.1405 -8.7345 0.0424 H 0 0 0 0 0 0 -6.3106 -9.4020 1.4674 H 0 0 0 0 0 0 -4.5427 -2.5770 -0.0206 H 0 0 0 0 0 0 -5.7859 -1.5128 -1.3986 H 0 0 0 0 0 0 -8.1842 -1.0278 -1.7365 H 0 0 0 0 0 0 -9.4525 0.2756 -0.0406 H 0 0 0 0 0 0 -8.3048 1.1023 2.0066 H 0 0 0 0 0 0 -5.8977 0.6150 2.3679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 42 1 0 0 0 10 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 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 47 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 48 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 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC02941408 > 20.7393 > 7.66788e-05 > 1 $$$$ ZINC02952768 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 17.0176 -7.0614 -8.2803 C 0 0 0 0 0 0 17.4142 -6.5130 -7.0331 O 0 0 0 0 0 0 16.4359 -6.1898 -6.1150 C 0 0 0 0 0 0 15.0499 -6.3736 -6.3496 C 0 0 0 0 0 0 14.1042 -6.0218 -5.3697 C 0 0 0 0 0 0 14.5296 -5.4843 -4.1413 C 0 0 0 0 0 0 15.9046 -5.2954 -3.9010 C 0 0 0 0 0 0 16.8662 -5.6452 -4.8823 C 0 0 0 0 0 0 18.2258 -5.4843 -4.7087 O 0 0 0 0 0 0 18.6905 -4.9220 -3.4913 C 0 0 0 0 0 0 13.5143 -5.0972 -3.0852 C 0 0 0 0 0 0 13.1229 -3.6122 -3.1905 C 0 0 0 0 0 0 12.1470 -3.2246 -2.1482 N 0 0 0 0 0 0 10.8193 -3.3495 -2.4385 C 0 0 0 0 0 0 10.3914 -3.7895 -3.5102 O 0 0 0 0 0 0 9.8449 -2.9262 -1.3753 C 0 0 0 0 0 0 8.4487 -2.9968 -1.5659 C 0 0 0 0 0 0 7.5767 -2.5905 -0.5348 C 0 0 0 0 0 0 8.0939 -2.1014 0.6899 C 0 0 0 0 0 0 9.4923 -2.0485 0.8787 C 0 0 0 0 0 0 10.3553 -2.4571 -0.1559 C 0 0 0 0 0 0 11.7521 -2.4132 -0.0017 N 0 0 0 0 0 0 12.1335 -2.0933 0.8764 H 0 0 0 0 0 0 12.6347 -2.7859 -0.9461 C 0 0 0 0 0 0 13.8351 -2.7242 -0.6883 O 0 0 0 0 0 0 7.1829 -1.6812 1.8061 C 0 0 0 0 0 0 7.5255 -1.7868 2.9812 O 0 0 0 0 0 0 6.0251 -1.1306 1.4315 N 0 0 0 0 0 0 5.0244 -0.6280 2.3576 C 0 0 0 0 0 0 3.7131 -0.3436 1.6500 C 0 0 0 0 0 0 3.0874 -1.3600 0.8794 C 0 0 0 0 0 0 1.8683 -1.1114 0.2081 C 0 0 0 0 0 0 1.3030 0.1672 0.3313 C 0 0 0 0 0 0 1.9056 1.1560 1.0808 C 0 0 0 0 0 0 3.1155 0.9356 1.7576 C 0 0 0 0 0 0 1.1544 2.2848 1.0323 O 0 0 0 0 0 0 0.0471 1.9746 0.2253 C 0 0 0 0 0 0 0.1542 0.6436 -0.2110 O 0 0 0 0 0 0 16.3883 -6.3674 -8.8389 H 0 0 0 0 0 0 17.9040 -7.2595 -8.8827 H 0 0 0 0 0 0 16.4898 -8.0071 -8.1503 H 0 0 0 0 0 0 14.6840 -6.7829 -7.2779 H 0 0 0 0 0 0 13.0512 -6.1638 -5.5671 H 0 0 0 0 0 0 16.2004 -4.8746 -2.9525 H 0 0 0 0 0 0 19.7780 -4.8561 -3.5189 H 0 0 0 0 0 0 18.3031 -3.9129 -3.3444 H 0 0 0 0 0 0 18.4200 -5.5431 -2.6364 H 0 0 0 0 0 0 13.9330 -5.3127 -2.1007 H 0 0 0 0 0 0 12.6329 -5.7319 -3.1894 H 0 0 0 0 0 0 12.7322 -3.4088 -4.1896 H 0 0 0 0 0 0 14.0204 -2.9931 -3.1312 H 0 0 0 0 0 0 8.0478 -3.3686 -2.4992 H 0 0 0 0 0 0 6.5104 -2.6709 -0.6915 H 0 0 0 0 0 0 9.8901 -1.6941 1.8202 H 0 0 0 0 0 0 5.8443 -1.0218 0.4469 H 0 0 0 0 0 0 5.4041 0.2735 2.8417 H 0 0 0 0 0 0 4.8440 -1.3594 3.1481 H 0 0 0 0 0 0 3.5392 -2.3391 0.8076 H 0 0 0 0 0 0 1.3820 -1.8769 -0.3784 H 0 0 0 0 0 0 3.5675 1.7267 2.3377 H 0 0 0 0 0 0 0.0239 2.6420 -0.6371 H 0 0 0 0 0 0 -0.8711 2.0979 0.8011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 12 51 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 54 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 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 38 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC02952768 > -0.487154 > 5.43347e-05 > 1 $$$$ ZINC02952782 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 5.3711 4.0064 1.8769 C 0 0 0 0 0 0 4.9652 3.9052 0.3997 C 0 0 1 0 0 0 4.9609 4.9202 -0.0046 H 0 0 0 0 0 0 5.9793 3.0701 -0.4076 C 0 0 0 0 0 0 5.6969 3.0312 -1.9194 C 0 0 0 0 0 0 6.7717 2.2737 -2.6744 C 0 0 0 0 0 0 7.8976 2.9570 -3.1794 C 0 0 0 0 0 0 8.8989 2.2521 -3.8755 C 0 0 0 0 0 0 8.7783 0.8622 -4.0680 C 0 0 0 0 0 0 7.6558 0.1772 -3.5638 C 0 0 0 0 0 0 6.6541 0.8814 -2.8676 C 0 0 0 0 0 0 3.6243 3.3315 0.3089 N 0 0 0 0 0 0 2.6186 3.8070 -0.4383 C 0 0 0 0 0 0 2.7076 4.8168 -1.1324 O 0 0 0 0 0 0 1.3237 3.0574 -0.3276 C 0 0 0 0 0 0 1.3033 1.6524 -0.1498 C 0 0 0 0 0 0 0.0765 0.9620 -0.0663 C 0 0 0 0 0 0 -1.1386 1.6714 -0.1709 C 0 0 0 0 0 0 -1.1161 3.0605 -0.3646 C 0 0 0 0 0 0 0.1039 3.7582 -0.4480 C 0 0 0 0 0 0 -2.3482 3.7283 -0.4765 N 0 0 0 0 0 0 -2.3471 4.7255 -0.6331 H 0 0 0 0 0 0 -3.5496 3.1271 -0.4062 C 0 0 0 0 0 0 -4.5609 3.8130 -0.5404 O 0 0 0 0 0 0 -3.5829 1.7745 -0.1948 N 0 0 0 0 0 0 -2.4738 0.9858 -0.0930 C 0 0 0 0 0 0 -2.5163 -0.2398 0.0532 O 0 0 0 0 0 0 -4.9075 1.1225 -0.0958 C 0 0 0 0 0 0 -5.4296 0.6738 -1.4726 C 0 0 0 0 0 0 -6.7954 0.0256 -1.3687 C 0 0 0 0 0 0 -6.9090 -1.3703 -1.2370 C 0 0 0 0 0 0 -8.1785 -1.9668 -1.1342 C 0 0 0 0 0 0 -9.3535 -1.1740 -1.1590 C 0 0 0 0 0 0 -9.2420 0.2305 -1.2868 C 0 0 0 0 0 0 -7.9575 0.8213 -1.3911 C 0 0 0 0 0 0 -10.4172 0.9538 -1.3015 O 0 0 0 0 0 0 -10.3406 2.3668 -1.4101 C 0 0 0 0 0 0 -10.6275 -1.6954 -1.0621 O 0 0 0 0 0 0 -10.7759 -3.1008 -0.9340 C 0 0 0 0 0 0 6.3534 4.4691 1.9807 H 0 0 0 0 0 0 4.6648 4.6193 2.4385 H 0 0 0 0 0 0 5.4172 3.0261 2.3523 H 0 0 0 0 0 0 6.9758 3.4880 -0.2559 H 0 0 0 0 0 0 6.0198 2.0516 -0.0193 H 0 0 0 0 0 0 4.7328 2.5631 -2.1193 H 0 0 0 0 0 0 5.6269 4.0459 -2.3142 H 0 0 0 0 0 0 7.9973 4.0233 -3.0351 H 0 0 0 0 0 0 9.7595 2.7783 -4.2624 H 0 0 0 0 0 0 9.5461 0.3222 -4.6028 H 0 0 0 0 0 0 7.5629 -0.8889 -3.7120 H 0 0 0 0 0 0 5.7963 0.3488 -2.4835 H 0 0 0 0 0 0 3.4201 2.5262 0.8781 H 0 0 0 0 0 0 2.2244 1.0902 -0.0904 H 0 0 0 0 0 0 0.0669 -0.1110 0.0697 H 0 0 0 0 0 0 0.1177 4.8284 -0.6052 H 0 0 0 0 0 0 -4.8734 0.2640 0.5779 H 0 0 0 0 0 0 -5.6348 1.7903 0.3705 H 0 0 0 0 0 0 -5.4966 1.5255 -2.1516 H 0 0 0 0 0 0 -4.7351 -0.0312 -1.9323 H 0 0 0 0 0 0 -6.0234 -1.9892 -1.2112 H 0 0 0 0 0 0 -8.2236 -3.0398 -1.0350 H 0 0 0 0 0 0 -7.8387 1.8896 -1.4860 H 0 0 0 0 0 0 -11.3480 2.7823 -1.3988 H 0 0 0 0 0 0 -9.7954 2.8024 -0.5717 H 0 0 0 0 0 0 -9.8700 2.6698 -2.3463 H 0 0 0 0 0 0 -10.3675 -3.6254 -1.7987 H 0 0 0 0 0 0 -10.2991 -3.4708 -0.0254 H 0 0 0 0 0 0 -11.8363 -3.3449 -0.8718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 52 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 53 1 0 0 0 17 18 1 0 0 0 17 54 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 55 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 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC02952782 > 2_S_12_4_1_3 > -2.62858 > 5.94146e-05 > 1 > 2_S_12_4_1_3 $$$$ ZINC02952784 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -3.6334 -5.5852 1.9493 C 0 0 0 0 0 0 -3.4260 -5.2439 0.4669 C 0 0 2 0 0 0 -4.3504 -4.7848 0.1084 H 0 0 0 0 0 0 -3.1614 -6.5107 -0.3715 C 0 0 0 0 0 0 -3.0660 -6.2521 -1.8850 C 0 0 0 0 0 0 -2.8957 -7.5397 -2.6674 C 0 0 0 0 0 0 -1.6048 -8.0475 -2.9236 C 0 0 0 0 0 0 -1.4472 -9.2468 -3.6452 C 0 0 0 0 0 0 -2.5792 -9.9426 -4.1118 C 0 0 0 0 0 0 -3.8693 -9.4387 -3.8564 C 0 0 0 0 0 0 -4.0277 -8.2394 -3.1349 C 0 0 0 0 0 0 -2.3224 -4.2941 0.3431 N 0 0 0 0 0 0 -2.3348 -3.1709 -0.3877 C 0 0 0 0 0 0 -3.3081 -2.7935 -1.0355 O 0 0 0 0 0 0 -1.0855 -2.3431 -0.3177 C 0 0 0 0 0 0 0.1895 -2.9492 -0.2028 C 0 0 0 0 0 0 1.3546 -2.1559 -0.1570 C 0 0 0 0 0 0 1.2527 -0.7509 -0.2367 C 0 0 0 0 0 0 -0.0097 -0.1535 -0.3682 C 0 0 0 0 0 0 -1.1782 -0.9375 -0.4136 C 0 0 0 0 0 0 -0.0671 1.2484 -0.4571 N 0 0 0 0 0 0 -0.9673 1.6910 -0.5691 H 0 0 0 0 0 0 1.0062 2.0586 -0.4201 C 0 0 0 0 0 0 0.8337 3.2707 -0.5288 O 0 0 0 0 0 0 2.2414 1.4869 -0.2695 N 0 0 0 0 0 0 2.4611 0.1418 -0.1971 C 0 0 0 0 0 0 3.5841 -0.3644 -0.1064 O 0 0 0 0 0 0 3.4167 2.3834 -0.2067 C 0 0 0 0 0 0 3.9993 2.6632 -1.6039 C 0 0 0 0 0 0 5.2158 3.5639 -1.5324 C 0 0 0 0 0 0 5.0729 4.9576 -1.6575 C 0 0 0 0 0 0 6.2036 5.7909 -1.5838 C 0 0 0 0 0 0 7.4943 5.2408 -1.3811 C 0 0 0 0 0 0 7.6404 3.8398 -1.2504 C 0 0 0 0 0 0 6.4942 3.0090 -1.3275 C 0 0 0 0 0 0 8.9185 3.3588 -1.0508 O 0 0 0 0 0 0 9.0987 1.9594 -0.8985 C 0 0 0 0 0 0 8.6431 6.0012 -1.2988 O 0 0 0 0 0 0 8.5327 7.4102 -1.4260 C 0 0 0 0 0 0 -2.7555 -6.0674 2.3805 H 0 0 0 0 0 0 -3.8457 -4.6891 2.5340 H 0 0 0 0 0 0 -4.4783 -6.2627 2.0791 H 0 0 0 0 0 0 -2.2506 -7.0035 -0.0291 H 0 0 0 0 0 0 -3.9704 -7.2215 -0.1958 H 0 0 0 0 0 0 -3.9607 -5.7344 -2.2343 H 0 0 0 0 0 0 -2.2284 -5.5917 -2.1111 H 0 0 0 0 0 0 -0.7316 -7.5196 -2.5686 H 0 0 0 0 0 0 -0.4576 -9.6330 -3.8417 H 0 0 0 0 0 0 -2.4583 -10.8621 -4.6661 H 0 0 0 0 0 0 -4.7380 -9.9718 -4.2145 H 0 0 0 0 0 0 -5.0206 -7.8592 -2.9423 H 0 0 0 0 0 0 -1.4865 -4.4758 0.8747 H 0 0 0 0 0 0 0.2879 -4.0247 -0.1635 H 0 0 0 0 0 0 2.3256 -2.6241 -0.0691 H 0 0 0 0 0 0 -2.1495 -0.4740 -0.5228 H 0 0 0 0 0 0 3.1624 3.3285 0.2774 H 0 0 0 0 0 0 4.1937 1.9633 0.4352 H 0 0 0 0 0 0 4.2816 1.7302 -2.0941 H 0 0 0 0 0 0 3.2481 3.1305 -2.2428 H 0 0 0 0 0 0 4.0954 5.3939 -1.8072 H 0 0 0 0 0 0 6.0524 6.8539 -1.6848 H 0 0 0 0 0 0 6.5720 1.9375 -1.2280 H 0 0 0 0 0 0 10.1567 1.7491 -0.7428 H 0 0 0 0 0 0 8.5564 1.5793 -0.0317 H 0 0 0 0 0 0 8.7832 1.4174 -1.7909 H 0 0 0 0 0 0 8.1281 7.6923 -2.3989 H 0 0 0 0 0 0 7.9108 7.8342 -0.6366 H 0 0 0 0 0 0 9.5233 7.8564 -1.3398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 52 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 53 1 0 0 0 17 18 1 0 0 0 17 54 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 55 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 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC02952784 > 2_R_12_4_1_3 > -2.62541 > 6.97486e-05 > 1 > 2_R_12_4_1_3 $$$$ ZINC02956966 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 12.0077 -7.8084 -2.7258 C 0 0 0 0 0 0 10.5857 -8.1926 -2.2896 C 0 0 0 0 0 0 9.7930 -7.0073 -1.9333 N 0 0 0 0 0 0 9.8388 -6.6525 -0.5057 C 0 0 0 0 0 0 8.6954 -7.3097 0.2825 C 0 0 0 0 0 0 9.0684 -6.3458 -2.8725 C 0 0 0 0 0 0 9.0054 -6.7115 -4.0453 O 0 0 0 0 0 0 8.3039 -5.1491 -2.4650 C 0 0 0 0 0 0 6.9700 -4.9507 -2.1903 C 0 0 0 0 0 0 6.7028 -3.5792 -1.8530 C 0 0 0 0 0 0 5.4060 -2.9512 -1.4669 C 0 0 0 0 0 0 4.3747 -3.6252 -1.3946 O 0 0 0 0 0 0 5.4492 -1.6200 -1.1668 N 0 0 0 0 0 0 6.5894 -0.8541 -1.1935 C 0 0 0 0 0 0 6.5746 0.3231 -0.8245 O 0 0 0 0 0 0 7.7486 -1.4314 -1.6254 N 0 0 0 0 0 0 7.7964 -2.7634 -1.9039 C 0 0 0 0 0 0 9.2168 -3.6670 -2.3766 S 0 0 0 0 0 0 8.9688 -0.6090 -1.7667 C 0 0 0 0 0 0 9.2838 -0.2815 -3.2326 C 0 0 0 0 0 0 8.4362 -0.4841 -4.1010 O 0 0 0 0 0 0 10.5000 0.2416 -3.4625 N 0 0 0 0 0 0 11.0959 0.6128 -4.6984 C 0 0 0 0 0 0 12.1810 1.5148 -4.6505 C 0 0 0 0 0 0 12.8359 1.9100 -5.8331 C 0 0 0 0 0 0 12.4171 1.3989 -7.0757 C 0 0 0 0 0 0 11.3449 0.4890 -7.1327 C 0 0 0 0 0 0 10.6885 0.0930 -5.9513 C 0 0 0 0 0 0 4.1824 -0.9670 -0.7611 C 0 0 0 0 0 0 3.9634 -1.0363 0.7612 C 0 0 0 0 0 0 2.6673 -0.3685 1.1728 C 0 0 0 0 0 0 1.4746 -1.1185 1.2411 C 0 0 0 0 0 0 0.2690 -0.4955 1.6183 C 0 0 0 0 0 0 0.2519 0.8787 1.9265 C 0 0 0 0 0 0 1.4408 1.6305 1.8553 C 0 0 0 0 0 0 2.6468 1.0083 1.4782 C 0 0 0 0 0 0 5.9344 -6.0427 -2.2416 C 0 0 0 0 0 0 12.5884 -8.6961 -2.9774 H 0 0 0 0 0 0 11.9879 -7.1681 -3.6087 H 0 0 0 0 0 0 12.5389 -7.2765 -1.9363 H 0 0 0 0 0 0 10.6348 -8.8776 -1.4424 H 0 0 0 0 0 0 10.0972 -8.7598 -3.0848 H 0 0 0 0 0 0 10.7928 -6.9719 -0.0837 H 0 0 0 0 0 0 9.8211 -5.5737 -0.3572 H 0 0 0 0 0 0 8.7676 -7.0677 1.3431 H 0 0 0 0 0 0 7.7204 -6.9696 -0.0654 H 0 0 0 0 0 0 8.7221 -8.3959 0.1900 H 0 0 0 0 0 0 8.9187 0.3325 -1.2180 H 0 0 0 0 0 0 9.8141 -1.1381 -1.3269 H 0 0 0 0 0 0 11.0481 0.4399 -2.6420 H 0 0 0 0 0 0 12.5178 1.9200 -3.7077 H 0 0 0 0 0 0 13.6604 2.6065 -5.7877 H 0 0 0 0 0 0 12.9182 1.7016 -7.9840 H 0 0 0 0 0 0 11.0236 0.0899 -8.0839 H 0 0 0 0 0 0 9.8786 -0.6171 -6.0308 H 0 0 0 0 0 0 3.3274 -1.4139 -1.2723 H 0 0 0 0 0 0 4.1575 0.0750 -1.0866 H 0 0 0 0 0 0 4.7890 -0.5548 1.2875 H 0 0 0 0 0 0 3.9470 -2.0740 1.0976 H 0 0 0 0 0 0 1.4800 -2.1721 1.0004 H 0 0 0 0 0 0 -0.6432 -1.0720 1.6690 H 0 0 0 0 0 0 -0.6732 1.3566 2.2143 H 0 0 0 0 0 0 1.4279 2.6855 2.0876 H 0 0 0 0 0 0 3.5549 1.5916 1.4197 H 0 0 0 0 0 0 5.1444 -5.8002 -2.9532 H 0 0 0 0 0 0 6.3532 -7.0018 -2.5472 H 0 0 0 0 0 0 5.4648 -6.1891 -1.2687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 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 20 1 0 0 0 19 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 50 1 0 0 0 23 28 2 0 0 0 23 24 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 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 M END > ZINC02956966 > 18.2896 > 6.22653e-05 > 1 $$$$ ZINC02961857 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -1.2075 -11.9879 -0.7127 C 0 0 0 0 0 0 -1.5622 -10.5807 -0.3711 C 0 0 0 0 0 0 -1.0107 -9.3937 -0.7641 C 0 0 0 0 0 0 -1.8004 -8.4149 -0.0919 C 0 0 0 0 0 0 -2.7573 -8.9365 0.6537 N 0 0 0 0 0 0 -2.6029 -10.2636 0.4758 N 0 0 0 0 0 0 -3.2073 -10.9330 0.9343 H 0 0 0 0 0 0 -1.6439 -7.0167 -0.1573 N 0 0 0 0 0 0 -0.7699 -6.2908 -0.8744 C 0 0 0 0 0 0 0.0951 -6.7642 -1.6087 O 0 0 0 0 0 0 -0.8622 -4.7727 -0.7325 C 0 0 0 0 0 0 -2.5466 -4.1510 -0.4300 S 0 0 0 0 0 0 -2.2552 -2.3451 -0.3719 C 0 0 0 0 0 0 -1.0697 -1.8175 -0.5214 N 0 0 0 0 0 0 -0.9608 -0.4202 -0.5175 C 0 0 0 0 0 0 0.2528 0.3460 -0.6676 C 0 0 0 0 0 0 1.5980 -0.0484 -0.8411 C 0 0 0 0 0 0 2.6364 0.8946 -0.9678 C 0 0 0 0 0 0 2.3463 2.2703 -0.9231 C 0 0 0 0 0 0 1.0181 2.7027 -0.7527 C 0 0 0 0 0 0 -0.0159 1.7563 -0.6269 C 0 0 0 0 0 0 -1.7439 2.0732 -0.4097 S 0 0 0 0 0 0 -2.0616 0.3661 -0.3753 C 0 0 0 0 0 0 -3.4054 -0.1927 -0.2057 C 0 0 0 0 0 0 -4.3944 0.5361 -0.1013 O 0 0 0 0 0 0 -3.4436 -1.5574 -0.1693 N 0 0 0 0 0 0 -4.7500 -2.2050 0.0874 C 0 0 0 0 0 0 -5.5151 -2.4950 -1.2174 C 0 0 0 0 0 0 -6.8336 -3.1906 -0.9468 C 0 0 0 0 0 0 -6.9179 -4.5940 -0.9997 C 0 0 0 0 0 0 -8.1415 -5.2359 -0.7376 C 0 0 0 0 0 0 -9.2985 -4.4823 -0.4165 C 0 0 0 0 0 0 -9.2157 -3.0712 -0.3596 C 0 0 0 0 0 0 -7.9777 -2.4340 -0.6268 C 0 0 0 0 0 0 -10.3710 -2.3880 -0.0391 O 0 0 0 0 0 0 -10.3212 -0.9715 0.0356 C 0 0 0 0 0 0 -10.5275 -5.0493 -0.1479 O 0 0 0 0 0 0 -10.6484 -6.4621 -0.2030 C 0 0 0 0 0 0 -2.0434 -12.4941 -1.1957 H 0 0 0 0 0 0 -0.3584 -12.0189 -1.3960 H 0 0 0 0 0 0 -0.9371 -12.5495 0.1817 H 0 0 0 0 0 0 -0.1718 -9.2486 -1.4297 H 0 0 0 0 0 0 -2.3058 -6.5004 0.3986 H 0 0 0 0 0 0 -0.4763 -4.3148 -1.6443 H 0 0 0 0 0 0 -0.2086 -4.4595 0.0820 H 0 0 0 0 0 0 1.8194 -1.1038 -0.8761 H 0 0 0 0 0 0 3.6565 0.5616 -1.0997 H 0 0 0 0 0 0 3.1440 2.9943 -1.0206 H 0 0 0 0 0 0 0.7851 3.7567 -0.7183 H 0 0 0 0 0 0 -4.6563 -3.1040 0.6949 H 0 0 0 0 0 0 -5.3719 -1.5644 0.7164 H 0 0 0 0 0 0 -5.7104 -1.5650 -1.7541 H 0 0 0 0 0 0 -4.9196 -3.1126 -1.8905 H 0 0 0 0 0 0 -6.0463 -5.1860 -1.2394 H 0 0 0 0 0 0 -8.1660 -6.3130 -0.7883 H 0 0 0 0 0 0 -7.8815 -1.3598 -0.5879 H 0 0 0 0 0 0 -10.0457 -0.5309 -0.9235 H 0 0 0 0 0 0 -11.3077 -0.5915 0.3006 H 0 0 0 0 0 0 -9.6224 -0.6367 0.8033 H 0 0 0 0 0 0 -10.0015 -6.9464 0.5297 H 0 0 0 0 0 0 -11.6757 -6.7430 0.0286 H 0 0 0 0 0 0 -10.4193 -6.8434 -1.1989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 42 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 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 26 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 23 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 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 49 1 0 0 0 21 22 1 0 0 0 22 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 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 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC02961857 > -1.67292 > 4.23089e-05 > 1 $$$$ ZINC02964321 3D Structure written by MMmdl. 65 71 0 0 1 0 999 V2000 8.1898 -2.8192 1.2230 C 0 0 0 0 0 0 7.8869 -2.3380 -0.2057 C 0 0 0 0 0 0 6.5609 -1.5533 -0.3320 C 0 0 1 0 0 0 6.5723 -0.7921 0.4485 H 0 0 0 0 0 0 6.4517 -0.8293 -1.6875 C 0 0 0 0 0 0 7.0602 -1.2606 -2.6650 O 0 0 0 0 0 0 5.6665 0.2618 -1.7119 N 0 0 0 0 0 0 5.3413 1.1218 -2.7943 C 0 0 0 0 0 0 4.1701 1.9129 -2.6534 C 0 0 0 0 0 0 3.7727 2.8132 -3.6673 C 0 0 0 0 0 0 4.5772 2.9050 -4.8124 C 0 0 0 0 0 0 5.7216 2.1494 -4.9549 C 0 0 0 0 0 0 6.1394 1.2468 -3.9637 C 0 0 0 0 0 0 6.3101 2.4379 -6.1435 O 0 0 0 0 0 0 5.4893 3.3986 -6.7562 C 0 0 0 0 0 0 4.4089 3.6891 -5.9067 O 0 0 0 0 0 0 5.1354 -2.6567 -0.0451 S 0 0 0 0 0 0 3.8127 -1.5089 0.5010 C 0 0 0 0 0 0 4.0004 -0.2270 0.6663 N 0 0 0 0 0 0 2.9347 0.6104 1.0375 C 0 0 0 0 0 0 3.1693 1.9927 1.1895 C 0 0 0 0 0 0 2.1155 2.8579 1.5456 C 0 0 0 0 0 0 0.8187 2.3485 1.7545 C 0 0 0 0 0 0 0.5735 0.9694 1.6084 C 0 0 0 0 0 0 1.6310 0.1074 1.2512 C 0 0 0 0 0 0 1.4531 -1.3529 1.0797 C 0 0 0 0 0 0 0.3458 -1.9940 1.2403 N 0 0 0 0 0 0 0.6322 -3.3906 0.9788 C 0 0 2 0 0 0 0.4784 -3.9898 1.8777 H 0 0 0 0 0 0 2.1240 -3.3826 0.6426 C 0 0 0 0 0 0 2.7515 -4.4046 0.3701 O 0 0 0 0 0 0 2.5452 -2.1151 0.7184 N 0 0 0 0 0 0 -0.2240 -3.9364 -0.1814 C 0 0 0 0 0 0 -1.6799 -4.1306 0.1211 C 0 0 0 0 0 0 -2.2667 -5.3131 0.4156 C 0 0 0 0 0 0 -3.6171 -5.1198 0.6289 N 0 0 0 0 0 0 -4.2468 -5.8733 0.8641 H 0 0 0 0 0 0 -3.9740 -3.7966 0.4771 C 0 0 0 0 0 0 -2.7507 -3.1362 0.1490 C 0 0 0 0 0 0 -2.8161 -1.7397 -0.0694 C 0 0 0 0 0 0 -4.0344 -1.0370 0.0341 C 0 0 0 0 0 0 -5.2231 -1.7193 0.3597 C 0 0 0 0 0 0 -5.1954 -3.1082 0.5832 C 0 0 0 0 0 0 8.2406 -1.9840 1.9220 H 0 0 0 0 0 0 7.4301 -3.5136 1.5830 H 0 0 0 0 0 0 9.1479 -3.3385 1.2590 H 0 0 0 0 0 0 7.8702 -3.1947 -0.8817 H 0 0 0 0 0 0 8.7151 -1.7116 -0.5416 H 0 0 0 0 0 0 5.1633 0.4353 -0.8511 H 0 0 0 0 0 0 3.5591 1.8307 -1.7661 H 0 0 0 0 0 0 2.8803 3.4130 -3.5684 H 0 0 0 0 0 0 7.0479 0.6830 -4.1124 H 0 0 0 0 0 0 6.0646 4.3062 -6.9422 H 0 0 0 0 0 0 5.1155 3.0079 -7.7035 H 0 0 0 0 0 0 4.1589 2.3985 1.0344 H 0 0 0 0 0 0 2.3032 3.9160 1.6607 H 0 0 0 0 0 0 0.0128 3.0144 2.0292 H 0 0 0 0 0 0 -0.4200 0.5743 1.7707 H 0 0 0 0 0 0 -0.1390 -3.2946 -1.0589 H 0 0 0 0 0 0 0.1751 -4.9054 -0.4863 H 0 0 0 0 0 0 -1.7397 -6.2554 0.4710 H 0 0 0 0 0 0 -1.9102 -1.2066 -0.3157 H 0 0 0 0 0 0 -4.0550 0.0295 -0.1369 H 0 0 0 0 0 0 -6.1544 -1.1778 0.4379 H 0 0 0 0 0 0 -6.1031 -3.6366 0.8328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 47 1 0 0 0 2 48 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 49 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 51 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 52 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 17 18 1 0 0 0 18 32 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 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 33 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 43 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 40 41 1 0 0 0 40 62 1 0 0 0 41 42 2 0 0 0 41 63 1 0 0 0 42 43 1 0 0 0 42 64 1 0 0 0 43 65 1 0 0 0 M END > ZINC02964321 > 3_S_17_5_2_4 > 28_S_27_30_33_29 > 31.5392 > 9.11658e-05 > 1 > 3_S_17_5_2_4 > 28_S_27_30_33_29 $$$$ ZINC02964327 3D Structure written by MMmdl. 65 71 0 0 1 0 999 V2000 -2.9549 -3.6002 -2.3610 C 0 0 0 0 0 0 -2.6818 -3.8018 -0.8612 C 0 0 0 0 0 0 -1.4786 -2.9886 -0.3311 C 0 0 2 0 0 0 -0.6476 -3.1807 -1.0103 H 0 0 0 0 0 0 -1.0496 -3.4524 1.0740 C 0 0 0 0 0 0 -1.8686 -3.9826 1.8224 O 0 0 0 0 0 0 0.2367 -3.2349 1.3994 N 0 0 0 0 0 0 0.9286 -3.5118 2.6084 C 0 0 0 0 0 0 0.4968 -4.4831 3.5570 C 0 0 0 0 0 0 1.2407 -4.7263 4.7341 C 0 0 0 0 0 0 2.4168 -3.9880 4.9321 C 0 0 0 0 0 0 2.8463 -3.0541 4.0139 C 0 0 0 0 0 0 2.1276 -2.7926 2.8372 C 0 0 0 0 0 0 4.0044 -2.4919 4.4438 O 0 0 0 0 0 0 4.2916 -3.1013 5.6767 C 0 0 0 0 0 0 3.2908 -4.0427 5.9683 O 0 0 0 0 0 0 -1.8513 -1.2021 -0.3620 S 0 0 0 0 0 0 -0.1921 -0.4234 -0.4425 C 0 0 0 0 0 0 0.9168 -1.1086 -0.5204 N 0 0 0 0 0 0 2.1616 -0.4570 -0.5245 C 0 0 0 0 0 0 3.3395 -1.2298 -0.5902 C 0 0 0 0 0 0 4.6021 -0.6043 -0.5794 C 0 0 0 0 0 0 4.6980 0.7993 -0.5053 C 0 0 0 0 0 0 3.5283 1.5811 -0.4424 C 0 0 0 0 0 0 2.2667 0.9509 -0.4517 C 0 0 0 0 0 0 0.9923 1.7040 -0.3893 C 0 0 0 0 0 0 0.8840 2.9883 -0.3314 N 0 0 0 0 0 0 -0.5350 3.2826 -0.3022 C 0 0 1 0 0 0 -0.8320 3.8352 -1.1952 H 0 0 0 0 0 0 -1.1813 1.8986 -0.3500 C 0 0 0 0 0 0 -2.3999 1.7316 -0.3547 O 0 0 0 0 0 0 -0.1939 0.9975 -0.3950 N 0 0 0 0 0 0 -0.9209 4.0660 0.9672 C 0 0 0 0 0 0 -0.5052 5.5054 0.9784 C 0 0 0 0 0 0 0.4901 6.0320 1.7272 C 0 0 0 0 0 0 0.5868 7.3873 1.4800 N 0 0 0 0 0 0 1.2693 7.9781 1.9322 H 0 0 0 0 0 0 -0.3464 7.8057 0.5549 C 0 0 0 0 0 0 -1.0645 6.6186 0.2162 C 0 0 0 0 0 0 -2.1084 6.7483 -0.7302 C 0 0 0 0 0 0 -2.4196 7.9953 -1.3109 C 0 0 0 0 0 0 -1.6902 9.1472 -0.9560 C 0 0 0 0 0 0 -0.6464 9.0546 -0.0169 C 0 0 0 0 0 0 -3.2085 -2.5641 -2.5877 H 0 0 0 0 0 0 -2.0888 -3.8743 -2.9637 H 0 0 0 0 0 0 -3.7923 -4.2182 -2.6860 H 0 0 0 0 0 0 -2.5117 -4.8648 -0.6814 H 0 0 0 0 0 0 -3.5763 -3.5443 -0.2913 H 0 0 0 0 0 0 0.7590 -2.7072 0.7113 H 0 0 0 0 0 0 -0.4023 -5.0600 3.3992 H 0 0 0 0 0 0 0.9167 -5.4586 5.4583 H 0 0 0 0 0 0 2.4910 -2.0531 2.1392 H 0 0 0 0 0 0 5.2594 -3.6012 5.6224 H 0 0 0 0 0 0 4.3203 -2.3442 6.4614 H 0 0 0 0 0 0 3.2828 -2.3075 -0.6479 H 0 0 0 0 0 0 5.5002 -1.2035 -0.6283 H 0 0 0 0 0 0 5.6678 1.2763 -0.4976 H 0 0 0 0 0 0 3.5981 2.6587 -0.3869 H 0 0 0 0 0 0 -2.0048 4.0518 1.0921 H 0 0 0 0 0 0 -0.5143 3.5721 1.8507 H 0 0 0 0 0 0 1.1066 5.4592 2.4054 H 0 0 0 0 0 0 -2.6760 5.8730 -1.0096 H 0 0 0 0 0 0 -3.2221 8.0665 -2.0308 H 0 0 0 0 0 0 -1.9323 10.1003 -1.4030 H 0 0 0 0 0 0 -0.0849 9.9342 0.2598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 47 1 0 0 0 2 48 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 49 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 51 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 52 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 17 18 1 0 0 0 18 32 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 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 33 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 43 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 40 41 1 0 0 0 40 62 1 0 0 0 41 42 2 0 0 0 41 63 1 0 0 0 42 43 1 0 0 0 42 64 1 0 0 0 43 65 1 0 0 0 M END > ZINC02964327 > 3_R_17_5_2_4 > 28_R_27_30_33_29 > 31.5001 > 5.44226e-05 > 1 > 3_R_17_5_2_4 > 28_R_27_30_33_29 $$$$ ZINC02964333 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 -5.5887 3.7565 -0.2991 C 0 0 0 0 0 0 -4.3106 4.0755 -0.8298 O 0 0 0 0 0 0 -3.2212 3.3663 -0.3726 C 0 0 0 0 0 0 -3.2910 2.3359 0.5946 C 0 0 0 0 0 0 -2.1252 1.6632 1.0040 C 0 0 0 0 0 0 -0.8703 2.0108 0.4525 C 0 0 0 0 0 0 -0.7858 3.0364 -0.5136 C 0 0 0 0 0 0 -1.9673 3.7056 -0.9169 C 0 0 0 0 0 0 0.4717 3.3221 -1.0095 O 0 0 0 0 0 0 0.5955 4.3519 -1.9793 C 0 0 0 0 0 0 0.3599 1.3938 0.7981 N 0 0 0 0 0 0 0.6426 0.4118 1.6704 C 0 0 0 0 0 0 -0.1911 -0.1609 2.3674 O 0 0 0 0 0 0 2.1075 -0.0123 1.7899 C 0 0 0 0 0 0 3.2757 0.9414 0.7663 S 0 0 0 0 0 0 4.8637 0.1368 1.1827 C 0 0 0 0 0 0 4.9606 -0.8537 2.0256 N 0 0 0 0 0 0 6.2125 -1.4281 2.3088 C 0 0 0 0 0 0 6.2852 -2.4987 3.2235 C 0 0 0 0 0 0 7.5261 -3.0941 3.5267 C 0 0 0 0 0 0 8.7065 -2.6241 2.9176 C 0 0 0 0 0 0 8.6468 -1.5554 2.0023 C 0 0 0 0 0 0 7.4024 -0.9629 1.7026 C 0 0 0 0 0 0 7.2582 0.1615 0.7498 C 0 0 0 0 0 0 8.2217 0.7149 0.0946 N 0 0 0 0 0 0 7.6277 1.7569 -0.7191 C 0 0 2 0 0 0 7.9894 2.7391 -0.4101 H 0 0 0 0 0 0 6.1392 1.6536 -0.3841 C 0 0 0 0 0 0 5.2874 2.3798 -0.8961 O 0 0 0 0 0 0 5.9989 0.6753 0.5174 N 0 0 0 0 0 0 7.9060 1.5317 -2.2187 C 0 0 0 0 0 0 9.3171 1.7790 -2.6623 C 0 0 0 0 0 0 9.7558 2.8941 -3.2895 C 0 0 0 0 0 0 11.1053 2.7751 -3.5565 N 0 0 0 0 0 0 11.6375 3.4978 -4.0190 H 0 0 0 0 0 0 11.6083 1.5686 -3.1174 C 0 0 0 0 0 0 10.4827 0.9058 -2.5397 C 0 0 0 0 0 0 10.7071 -0.3819 -1.9978 C 0 0 0 0 0 0 11.9845 -0.9785 -2.0285 C 0 0 0 0 0 0 13.0737 -0.2970 -2.6062 C 0 0 0 0 0 0 12.8870 0.9852 -3.1549 C 0 0 0 0 0 0 -6.3394 4.4002 -0.7574 H 0 0 0 0 0 0 -5.8641 2.7235 -0.5159 H 0 0 0 0 0 0 -5.6259 3.9228 0.7784 H 0 0 0 0 0 0 -4.2272 2.0389 1.0412 H 0 0 0 0 0 0 -2.2247 0.8841 1.7433 H 0 0 0 0 0 0 -1.9424 4.4941 -1.6523 H 0 0 0 0 0 0 0.2667 5.3140 -1.5839 H 0 0 0 0 0 0 1.6431 4.4535 -2.2633 H 0 0 0 0 0 0 0.0304 4.1191 -2.8828 H 0 0 0 0 0 0 1.1523 1.7734 0.2961 H 0 0 0 0 0 0 2.4031 0.0712 2.8361 H 0 0 0 0 0 0 2.1796 -1.0667 1.5220 H 0 0 0 0 0 0 5.3863 -2.8675 3.6969 H 0 0 0 0 0 0 7.5712 -3.9139 4.2293 H 0 0 0 0 0 0 9.6566 -3.0824 3.1526 H 0 0 0 0 0 0 9.5503 -1.1914 1.5330 H 0 0 0 0 0 0 7.6264 0.5200 -2.5148 H 0 0 0 0 0 0 7.2636 2.1962 -2.7989 H 0 0 0 0 0 0 9.1285 3.7398 -3.5347 H 0 0 0 0 0 0 9.8802 -0.9112 -1.5486 H 0 0 0 0 0 0 12.1274 -1.9624 -1.6058 H 0 0 0 0 0 0 14.0507 -0.7571 -2.6277 H 0 0 0 0 0 0 13.7180 1.5123 -3.5989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 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 47 1 0 0 0 9 10 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 16 30 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 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 31 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 38 61 1 0 0 0 39 40 2 0 0 0 39 62 1 0 0 0 40 41 1 0 0 0 40 63 1 0 0 0 41 64 1 0 0 0 M END > ZINC02964333 > 26_S_25_28_31_27 > 8.17711 > 0.000102295 > 1 > 26_S_25_28_31_27 $$$$ ZINC02964335 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 -16.4306 3.2266 -1.1953 C 0 0 0 0 0 0 -15.0379 3.4770 -1.0728 O 0 0 0 0 0 0 -14.1670 2.4351 -1.3063 C 0 0 0 0 0 0 -14.5689 1.1256 -1.6612 C 0 0 0 0 0 0 -13.6091 0.1210 -1.8814 C 0 0 0 0 0 0 -12.2311 0.4102 -1.7504 C 0 0 0 0 0 0 -11.8156 1.7119 -1.3966 C 0 0 0 0 0 0 -12.7925 2.7141 -1.1777 C 0 0 0 0 0 0 -10.4545 1.9221 -1.2860 O 0 0 0 0 0 0 -9.9997 3.2212 -0.9364 C 0 0 0 0 0 0 -11.1882 -0.5310 -1.9506 N 0 0 0 0 0 0 -11.2222 -1.8290 -2.2958 C 0 0 0 0 0 0 -12.2510 -2.4652 -2.5098 O 0 0 0 0 0 0 -9.8793 -2.5503 -2.4239 C 0 0 0 0 0 0 -8.4105 -1.5049 -2.1559 S 0 0 0 0 0 0 -7.0579 -2.7140 -2.3823 C 0 0 0 0 0 0 -7.2659 -3.9696 -2.6666 N 0 0 0 0 0 0 -6.1830 -4.8509 -2.8325 C 0 0 0 0 0 0 -6.4405 -6.2027 -3.1401 C 0 0 0 0 0 0 -5.3757 -7.1097 -3.3126 C 0 0 0 0 0 0 -4.0429 -6.6728 -3.1791 C 0 0 0 0 0 0 -3.7732 -5.3249 -2.8720 C 0 0 0 0 0 0 -4.8423 -4.4211 -2.7004 C 0 0 0 0 0 0 -4.6393 -2.9900 -2.3756 C 0 0 0 0 0 0 -3.4964 -2.4140 -2.2093 N 0 0 0 0 0 0 -3.7736 -1.0232 -1.9094 C 0 0 1 0 0 0 -3.3902 -0.3754 -2.6996 H 0 0 0 0 0 0 -5.3005 -0.9582 -1.9267 C 0 0 0 0 0 0 -5.9275 0.0762 -1.6985 O 0 0 0 0 0 0 -5.7486 -2.1821 -2.2270 N 0 0 0 0 0 0 -3.1839 -0.6136 -0.5461 C 0 0 0 0 0 0 -1.6966 -0.4339 -0.5235 C 0 0 0 0 0 0 -0.8106 -1.2734 0.0584 C 0 0 0 0 0 0 0.4702 -0.7882 -0.1179 N 0 0 0 0 0 0 1.2883 -1.2645 0.2333 H 0 0 0 0 0 0 0.4753 0.3951 -0.8260 C 0 0 0 0 0 0 -0.9035 0.6493 -1.0985 C 0 0 0 0 0 0 -1.2076 1.8246 -1.8254 C 0 0 0 0 0 0 -0.1912 2.7004 -2.2602 C 0 0 0 0 0 0 1.1597 2.4193 -1.9760 C 0 0 0 0 0 0 1.4979 1.2598 -1.2541 C 0 0 0 0 0 0 -16.7635 2.4688 -0.4847 H 0 0 0 0 0 0 -16.9809 4.1427 -0.9814 H 0 0 0 0 0 0 -16.6920 2.9140 -2.2072 H 0 0 0 0 0 0 -15.6092 0.8616 -1.7720 H 0 0 0 0 0 0 -13.9601 -0.8630 -2.1497 H 0 0 0 0 0 0 -12.5134 3.7199 -0.9061 H 0 0 0 0 0 0 -8.9104 3.2205 -0.8934 H 0 0 0 0 0 0 -10.2996 3.9621 -1.6787 H 0 0 0 0 0 0 -10.3679 3.5220 0.0454 H 0 0 0 0 0 0 -10.2653 -0.1407 -1.8097 H 0 0 0 0 0 0 -9.8226 -2.9928 -3.4188 H 0 0 0 0 0 0 -9.8651 -3.3729 -1.7084 H 0 0 0 0 0 0 -7.4589 -6.5490 -3.2451 H 0 0 0 0 0 0 -5.5833 -8.1436 -3.5483 H 0 0 0 0 0 0 -3.2284 -7.3705 -3.3122 H 0 0 0 0 0 0 -2.7518 -4.9858 -2.7688 H 0 0 0 0 0 0 -3.4653 -1.3402 0.2171 H 0 0 0 0 0 0 -3.6186 0.3350 -0.2273 H 0 0 0 0 0 0 -1.0855 -2.1834 0.5730 H 0 0 0 0 0 0 -2.2394 2.0517 -2.0490 H 0 0 0 0 0 0 -0.4510 3.5911 -2.8137 H 0 0 0 0 0 0 1.9349 3.0928 -2.3110 H 0 0 0 0 0 0 2.5314 1.0397 -1.0327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 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 47 1 0 0 0 9 10 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 16 30 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 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 31 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 38 61 1 0 0 0 39 40 2 0 0 0 39 62 1 0 0 0 40 41 1 0 0 0 40 63 1 0 0 0 41 64 1 0 0 0 M END > ZINC02964335 > 26_R_25_28_31_27 > 8.45132 > 6.92593e-05 > 1 > 26_R_25_28_31_27 $$$$ ZINC02971173 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 1.9219 3.0990 -3.3457 C 0 0 0 0 0 0 1.1909 2.1374 -2.4047 C 0 0 0 0 0 0 0.1113 2.8187 -1.7901 O 0 0 0 0 0 0 -0.6777 2.1593 -0.9193 C 0 0 0 0 0 0 -0.5171 0.9748 -0.6204 O 0 0 0 0 0 0 -1.7664 3.0117 -0.3586 C 0 0 0 0 0 0 -1.9236 4.3671 -0.7325 C 0 0 0 0 0 0 -2.9642 5.1430 -0.1873 C 0 0 0 0 0 0 -3.8678 4.5854 0.7406 C 0 0 0 0 0 0 -3.7177 3.2293 1.1133 C 0 0 0 0 0 0 -2.6739 2.4547 0.5700 C 0 0 0 0 0 0 -4.9158 5.4213 1.2101 N 0 0 0 0 0 0 -5.6878 5.2966 2.3059 C 0 0 0 0 0 0 -5.5949 4.3866 3.1255 O 0 0 0 0 0 0 -6.7513 6.3731 2.5111 C 0 0 0 0 0 0 -6.1913 8.0275 2.0004 S 0 0 0 0 0 0 -7.7229 8.7521 1.3058 C 0 0 0 0 0 0 -8.9074 8.3376 1.6440 N 0 0 0 0 0 0 -10.0389 8.9433 1.0912 C 0 0 0 0 0 0 -11.3189 8.5000 1.4821 C 0 0 0 0 0 0 -12.4735 9.0987 0.9414 C 0 0 0 0 0 0 -12.3543 10.1447 0.0061 C 0 0 0 0 0 0 -11.0782 10.5913 -0.3886 C 0 0 0 0 0 0 -9.9214 9.9910 0.1547 C 0 0 0 0 0 0 -8.5464 10.4318 -0.2482 C 0 0 0 0 0 0 -8.4059 11.3152 -1.0990 O 0 0 0 0 0 0 -7.5054 9.7993 0.3573 N 0 0 0 0 0 0 -6.1369 10.1419 -0.1042 C 0 0 0 0 0 0 -5.7379 9.3335 -1.3579 C 0 0 1 0 0 0 -6.4101 9.5877 -2.1799 H 0 0 0 0 0 0 -4.2847 9.6123 -1.7877 C 0 0 0 0 0 0 -3.9779 8.8963 -2.9786 O 0 0 0 0 0 0 -4.4092 7.5901 -2.9949 C 0 0 0 0 0 0 -3.9009 6.7159 -3.9746 C 0 0 0 0 0 0 -4.3146 5.3699 -4.0085 C 0 0 0 0 0 0 -5.2478 4.8960 -3.0664 C 0 0 0 0 0 0 -5.7702 5.7686 -2.0926 C 0 0 0 0 0 0 -5.3569 7.1143 -2.0526 C 0 0 0 0 0 0 -5.8668 7.9403 -1.0797 O 0 0 0 0 0 0 2.7597 2.6011 -3.8339 H 0 0 0 0 0 0 1.2538 3.4701 -4.1231 H 0 0 0 0 0 0 2.3145 3.9576 -2.8006 H 0 0 0 0 0 0 1.8754 1.7635 -1.6417 H 0 0 0 0 0 0 0.8173 1.2767 -2.9614 H 0 0 0 0 0 0 -1.2530 4.8270 -1.4439 H 0 0 0 0 0 0 -3.0628 6.1730 -0.4983 H 0 0 0 0 0 0 -4.3974 2.7562 1.8064 H 0 0 0 0 0 0 -2.5768 1.4202 0.8691 H 0 0 0 0 0 0 -5.0718 6.2627 0.6740 H 0 0 0 0 0 0 -7.6214 6.0684 1.9300 H 0 0 0 0 0 0 -7.0599 6.4040 3.5563 H 0 0 0 0 0 0 -11.4191 7.6986 2.2002 H 0 0 0 0 0 0 -13.4514 8.7546 1.2453 H 0 0 0 0 0 0 -13.2401 10.6036 -0.4094 H 0 0 0 0 0 0 -10.9869 11.3925 -1.1088 H 0 0 0 0 0 0 -6.0847 11.2035 -0.3537 H 0 0 0 0 0 0 -5.3789 10.0617 0.6714 H 0 0 0 0 0 0 -4.1404 10.6763 -1.9769 H 0 0 0 0 0 0 -3.5848 9.3269 -1.0009 H 0 0 0 0 0 0 -3.1853 7.0797 -4.6971 H 0 0 0 0 0 0 -3.9158 4.7012 -4.7576 H 0 0 0 0 0 0 -5.5633 3.8626 -3.0898 H 0 0 0 0 0 0 -6.4885 5.4009 -1.3749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 1 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 19 24 2 0 0 0 19 20 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 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 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 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 39 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 M END > ZINC02971173 > 29_S_39_31_28_30 > 1.6078 > 0.000114624 > 1 > 29_S_39_31_28_30 $$$$ ZINC02971488 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 9.0048 7.3404 5.6133 C 0 0 0 0 0 0 7.9773 6.4146 5.9339 O 0 0 0 0 0 0 6.7807 6.5062 5.2568 C 0 0 0 0 0 0 6.5038 7.4704 4.2583 C 0 0 0 0 0 0 5.2502 7.4967 3.6186 C 0 0 0 0 0 0 4.2479 6.5589 3.9624 C 0 0 0 0 0 0 4.5219 5.5913 4.9524 C 0 0 0 0 0 0 5.7819 5.5728 5.5961 C 0 0 0 0 0 0 3.4575 4.6990 5.2409 N 0 0 0 0 0 0 3.4247 3.5774 5.9794 C 0 0 0 0 0 0 4.3739 3.1234 6.6130 O 0 0 0 0 0 0 2.0834 2.8523 6.0195 C 0 0 0 0 0 0 1.3190 2.7217 4.3744 S 0 0 0 0 0 0 -0.4595 2.6802 4.7919 C 0 0 0 0 0 0 -0.9372 2.4449 5.9775 N 0 0 0 0 0 0 -2.3255 2.3878 6.1589 C 0 0 0 0 0 0 -2.8415 2.1432 7.4478 C 0 0 0 0 0 0 -4.2330 2.0703 7.6545 C 0 0 0 0 0 0 -5.1185 2.2405 6.5727 C 0 0 0 0 0 0 -4.6113 2.4851 5.2818 C 0 0 0 0 0 0 -3.2169 2.5589 5.0753 C 0 0 0 0 0 0 -2.6387 2.8260 3.7182 C 0 0 0 0 0 0 -3.3678 2.9505 2.7275 O 0 0 0 0 0 0 -1.2880 2.9204 3.6659 N 0 0 0 0 0 0 -0.7745 3.3059 2.3969 N 0 0 0 0 0 0 -0.4638 4.5853 2.1291 C 0 0 0 0 0 0 -0.3169 5.4267 3.0144 O 0 0 0 0 0 0 -0.2820 4.9918 0.6603 C 0 0 0 0 0 0 -0.4630 3.8290 -0.3086 C 0 0 0 0 0 0 0.6599 3.1116 -0.7744 C 0 0 0 0 0 0 0.4889 2.0227 -1.6508 C 0 0 0 0 0 0 -0.8033 1.6473 -2.0657 C 0 0 0 0 0 0 -1.9256 2.3627 -1.6061 C 0 0 0 0 0 0 -1.7569 3.4529 -0.7314 C 0 0 0 0 0 0 2.9961 6.5185 3.3806 O 0 0 0 0 0 0 2.6315 7.5635 2.4915 C 0 0 0 0 0 0 9.3103 7.2514 4.5700 H 0 0 0 0 0 0 8.6938 8.3664 5.8142 H 0 0 0 0 0 0 9.8790 7.1346 6.2309 H 0 0 0 0 0 0 7.2378 8.2047 3.9645 H 0 0 0 0 0 0 5.0834 8.2483 2.8631 H 0 0 0 0 0 0 6.0095 4.8503 6.3645 H 0 0 0 0 0 0 2.6053 4.9259 4.7458 H 0 0 0 0 0 0 1.4353 3.4132 6.6930 H 0 0 0 0 0 0 2.2030 1.8553 6.4440 H 0 0 0 0 0 0 -2.1696 2.0094 8.2836 H 0 0 0 0 0 0 -4.6207 1.8829 8.6453 H 0 0 0 0 0 0 -6.1858 2.1848 6.7326 H 0 0 0 0 0 0 -5.2907 2.6186 4.4514 H 0 0 0 0 0 0 -1.0411 2.6532 1.6728 H 0 0 0 0 0 0 0.7102 5.4273 0.5384 H 0 0 0 0 0 0 -0.9996 5.7783 0.4250 H 0 0 0 0 0 0 1.6565 3.3888 -0.4602 H 0 0 0 0 0 0 1.3498 1.4746 -2.0062 H 0 0 0 0 0 0 -0.9339 0.8119 -2.7387 H 0 0 0 0 0 0 -2.9176 2.0753 -1.9246 H 0 0 0 0 0 0 -2.6269 3.9911 -0.3795 H 0 0 0 0 0 0 3.2480 7.5533 1.5919 H 0 0 0 0 0 0 1.5951 7.4267 2.1827 H 0 0 0 0 0 0 2.7052 8.5405 2.9710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 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 13 1 0 0 0 12 44 1 0 0 0 12 45 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 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 49 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 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC02971488 > -23.4393 > 6.4838e-05 > 1 $$$$ ZINC02971528 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -11.5533 -2.9839 -0.3293 C 0 0 0 0 0 0 -10.3653 -2.3701 -0.8066 O 0 0 0 0 0 0 -9.1576 -2.8096 -0.3096 C 0 0 0 0 0 0 -9.0210 -3.8356 0.6558 C 0 0 0 0 0 0 -7.7468 -4.2198 1.1145 C 0 0 0 0 0 0 -6.5827 -3.5880 0.6164 C 0 0 0 0 0 0 -6.7137 -2.5701 -0.3521 C 0 0 0 0 0 0 -7.9973 -2.1834 -0.8051 C 0 0 0 0 0 0 -5.4975 -1.9835 -0.7872 N 0 0 0 0 0 0 -5.2392 -1.1560 -1.8134 C 0 0 0 0 0 0 -6.0845 -0.6971 -2.5774 O 0 0 0 0 0 0 -3.7753 -0.7705 -1.9999 C 0 0 0 0 0 0 -2.6594 -2.1989 -1.8535 S 0 0 0 0 0 0 -1.1268 -1.4104 -1.2482 C 0 0 0 0 0 0 -0.8747 -0.1368 -1.3114 N 0 0 0 0 0 0 0.3661 0.3399 -0.8676 C 0 0 0 0 0 0 0.6318 1.7232 -0.9232 C 0 0 0 0 0 0 1.8759 2.2259 -0.4945 C 0 0 0 0 0 0 2.8638 1.3479 -0.0080 C 0 0 0 0 0 0 2.6065 -0.0355 0.0508 C 0 0 0 0 0 0 1.3593 -0.5386 -0.3780 C 0 0 0 0 0 0 1.0437 -2.0029 -0.3224 C 0 0 0 0 0 0 1.8868 -2.8248 0.0543 O 0 0 0 0 0 0 -0.2085 -2.3476 -0.7075 N 0 0 0 0 0 0 -0.5308 -3.7176 -0.4911 N 0 0 0 0 0 0 -1.2376 -4.0957 0.5852 C 0 0 0 0 0 0 -1.8760 -3.3010 1.2742 O 0 0 0 0 0 0 -1.2385 -5.5846 0.9260 C 0 0 0 0 0 0 -0.9646 -5.8416 2.4173 C 0 0 0 0 0 0 -0.9295 -7.3060 2.7309 C 0 0 0 0 0 0 -1.9692 -8.0607 3.2115 C 0 0 0 0 0 0 -1.5428 -9.3704 3.3616 N 0 0 0 0 0 0 -2.1301 -10.1148 3.7063 H 0 0 0 0 0 0 -0.2218 -9.5007 2.9863 C 0 0 0 0 0 0 0.1909 -8.1971 2.5833 C 0 0 0 0 0 0 1.5277 -8.0483 2.1452 C 0 0 0 0 0 0 2.4109 -9.1476 2.1088 C 0 0 0 0 0 0 1.9739 -10.4244 2.5120 C 0 0 0 0 0 0 0.6497 -10.6033 2.9540 C 0 0 0 0 0 0 -5.2998 -3.9082 1.0144 O 0 0 0 0 0 0 -5.1343 -4.8278 2.0828 C 0 0 0 0 0 0 -11.5708 -4.0502 -0.5583 H 0 0 0 0 0 0 -11.6713 -2.8415 0.7457 H 0 0 0 0 0 0 -12.4142 -2.5281 -0.8182 H 0 0 0 0 0 0 -9.8807 -4.3442 1.0635 H 0 0 0 0 0 0 -7.6899 -5.0062 1.8504 H 0 0 0 0 0 0 -8.1221 -1.3981 -1.5345 H 0 0 0 0 0 0 -4.6916 -2.3120 -0.2715 H 0 0 0 0 0 0 -3.5389 -0.0287 -1.2369 H 0 0 0 0 0 0 -3.6286 -0.2933 -2.9691 H 0 0 0 0 0 0 -0.1194 2.4043 -1.2970 H 0 0 0 0 0 0 2.0718 3.2874 -0.5397 H 0 0 0 0 0 0 3.8175 1.7349 0.3213 H 0 0 0 0 0 0 3.3633 -0.7097 0.4274 H 0 0 0 0 0 0 0.1246 -4.3191 -0.9662 H 0 0 0 0 0 0 -2.2089 -5.9967 0.6481 H 0 0 0 0 0 0 -0.4922 -6.1025 0.3223 H 0 0 0 0 0 0 -0.0164 -5.3812 2.6993 H 0 0 0 0 0 0 -1.7226 -5.3465 3.0259 H 0 0 0 0 0 0 -2.9799 -7.7655 3.4587 H 0 0 0 0 0 0 1.8740 -7.0730 1.8389 H 0 0 0 0 0 0 3.4293 -9.0093 1.7726 H 0 0 0 0 0 0 2.6554 -11.2634 2.4837 H 0 0 0 0 0 0 0.3106 -11.5791 3.2655 H 0 0 0 0 0 0 -5.6459 -4.4894 2.9848 H 0 0 0 0 0 0 -5.4939 -5.8211 1.8118 H 0 0 0 0 0 0 -4.0743 -4.9144 2.3198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 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 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 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 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 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 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 40 41 1 0 0 0 41 65 1 0 0 0 41 66 1 0 0 0 41 67 1 0 0 0 M END > ZINC02971528 > -29.7344 > 9.44491e-05 > 1 $$$$ ZINC02971548 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 0.8597 -5.4360 -0.4551 C 0 0 0 0 0 0 -0.3980 -4.5995 -0.2471 C 0 0 0 0 0 0 -1.4707 -5.1774 -0.0827 O 0 0 0 0 0 0 -0.2557 -3.1146 -0.2553 C 0 0 0 0 0 0 0.9999 -2.4806 -0.3950 C 0 0 0 0 0 0 1.0964 -1.0754 -0.3987 C 0 0 0 0 0 0 -0.0606 -0.2694 -0.2610 C 0 0 0 0 0 0 -1.3158 -0.9031 -0.1149 C 0 0 0 0 0 0 -1.4078 -2.3110 -0.1156 C 0 0 0 0 0 0 -2.5842 -0.0796 0.0265 C 0 0 0 0 0 0 -3.2633 0.2691 -1.6182 S 0 0 0 0 0 0 -4.7240 1.2856 -1.1910 C 0 0 0 0 0 0 -5.0419 1.6514 0.0159 N 0 0 0 0 0 0 -6.1519 2.4834 0.2122 C 0 0 0 0 0 0 -6.5091 2.8567 1.5239 C 0 0 0 0 0 0 -7.6143 3.7013 1.7467 C 0 0 0 0 0 0 -8.3694 4.1795 0.6583 C 0 0 0 0 0 0 -8.0188 3.8116 -0.6553 C 0 0 0 0 0 0 -6.9120 2.9643 -0.8778 C 0 0 0 0 0 0 -6.5108 2.5455 -2.2602 C 0 0 0 0 0 0 -7.0992 2.9857 -3.2541 O 0 0 0 0 0 0 -5.4730 1.6768 -2.3311 N 0 0 0 0 0 0 -5.1942 1.1919 -3.6390 N 0 0 0 0 0 0 -5.6790 0.0134 -4.0569 C 0 0 0 0 0 0 -6.2294 -0.7831 -3.2986 O 0 0 0 0 0 0 -5.5041 -0.3162 -5.5393 C 0 0 0 0 0 0 -5.2048 -1.8053 -5.7836 C 0 0 0 0 0 0 -4.9468 -2.0915 -7.2316 C 0 0 0 0 0 0 -5.8790 -2.4763 -8.1611 C 0 0 0 0 0 0 -5.2535 -2.6342 -9.3873 N 0 0 0 0 0 0 -5.7355 -2.9174 -10.2271 H 0 0 0 0 0 0 -3.9056 -2.3585 -9.2875 C 0 0 0 0 0 0 -3.6867 -2.0122 -7.9221 C 0 0 0 0 0 0 -2.3651 -1.6791 -7.5431 C 0 0 0 0 0 0 -1.3114 -1.6895 -8.4810 C 0 0 0 0 0 0 -1.5586 -2.0352 -9.8238 C 0 0 0 0 0 0 -2.8632 -2.3722 -10.2307 C 0 0 0 0 0 0 -0.0367 1.1098 -0.2641 O 0 0 0 0 0 0 1.2121 1.7643 -0.4330 C 0 0 0 0 0 0 1.5726 -5.2558 0.3486 H 0 0 0 0 0 0 0.6067 -6.4961 -0.4588 H 0 0 0 0 0 0 1.3250 -5.1911 -1.4093 H 0 0 0 0 0 0 1.9073 -3.0559 -0.5022 H 0 0 0 0 0 0 2.0769 -0.6393 -0.5107 H 0 0 0 0 0 0 -2.3774 -2.7799 -0.0130 H 0 0 0 0 0 0 -3.3230 -0.6226 0.6169 H 0 0 0 0 0 0 -2.3808 0.8540 0.5522 H 0 0 0 0 0 0 -5.9347 2.4951 2.3647 H 0 0 0 0 0 0 -7.8827 3.9816 2.7548 H 0 0 0 0 0 0 -9.2178 4.8263 0.8301 H 0 0 0 0 0 0 -8.5998 4.1756 -1.4913 H 0 0 0 0 0 0 -4.8702 1.9277 -4.2459 H 0 0 0 0 0 0 -6.4138 -0.0261 -6.0658 H 0 0 0 0 0 0 -4.6943 0.2876 -5.9505 H 0 0 0 0 0 0 -4.3441 -2.1103 -5.1863 H 0 0 0 0 0 0 -6.0390 -2.4114 -5.4265 H 0 0 0 0 0 0 -6.9404 -2.6492 -8.0413 H 0 0 0 0 0 0 -2.1663 -1.4169 -6.5154 H 0 0 0 0 0 0 -0.3088 -1.4332 -8.1679 H 0 0 0 0 0 0 -0.7478 -2.0430 -10.5390 H 0 0 0 0 0 0 -3.0583 -2.6389 -11.2579 H 0 0 0 0 0 0 1.0563 2.8430 -0.4221 H 0 0 0 0 0 0 1.9014 1.5233 0.3773 H 0 0 0 0 0 0 1.6709 1.5077 -1.3888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 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 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 22 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 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 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 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC02971548 > -9.93765 > 0.000131533 > 1 $$$$ ZINC02971631 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -8.1807 5.2859 11.6154 C 0 0 0 0 0 0 -7.9955 4.0611 12.5219 C 0 0 0 0 0 0 -8.5587 2.8419 11.9326 N 0 0 0 0 0 0 -7.5457 1.8614 11.5331 C 0 0 0 0 0 0 -7.0679 2.0798 10.0885 C 0 0 0 0 0 0 -6.0556 1.0156 9.6438 C 0 0 0 0 0 0 -5.6231 1.2495 8.2727 N 0 0 0 0 0 0 -4.7242 0.4911 7.6360 C 0 0 0 0 0 0 -4.2032 -0.4996 8.1424 O 0 0 0 0 0 0 -4.4416 0.8729 6.2122 C 0 0 0 0 0 0 -4.4716 2.2259 5.7947 C 0 0 0 0 0 0 -4.1867 2.5650 4.4559 C 0 0 0 0 0 0 -3.8576 1.5540 3.5275 C 0 0 0 0 0 0 -3.8105 0.2196 3.9467 C 0 0 0 0 0 0 -4.0963 -0.1302 5.2804 C 0 0 0 0 0 0 -3.4668 -0.7552 2.9966 N 0 0 0 0 0 0 -3.4256 -1.7194 3.2956 H 0 0 0 0 0 0 -3.1581 -0.5168 1.6956 C 0 0 0 0 0 0 -2.7756 -1.8655 0.7895 S 0 0 0 0 0 0 -3.2044 0.8076 1.2831 N 0 0 0 0 0 0 -3.5466 1.8598 2.0912 C 0 0 0 0 0 0 -3.6311 3.0299 1.7052 O 0 0 0 0 0 0 -2.7698 1.1798 -0.0909 C 0 0 0 0 0 0 -1.3813 1.8092 -0.1397 C 0 0 0 0 0 0 -1.2376 3.1939 -0.4201 C 0 0 0 0 0 0 0.0401 3.7973 -0.4573 C 0 0 0 0 0 0 1.1556 2.9829 -0.2094 C 0 0 0 0 0 0 1.0223 1.6376 0.0627 C 0 0 0 0 0 0 -0.2347 1.0145 0.1055 C 0 0 0 0 0 0 2.2477 1.0906 0.2636 O 0 0 0 0 0 0 3.1669 2.1405 0.1040 C 0 0 0 0 0 0 2.4689 3.3239 -0.1880 O 0 0 0 0 0 0 -9.8990 2.6202 11.7990 C 0 0 0 0 0 0 -10.3918 1.5735 10.9790 C 0 0 0 0 0 0 -11.7745 1.3430 10.8407 C 0 0 0 0 0 0 -12.6976 2.1554 11.5214 C 0 0 0 0 0 0 -12.2311 3.1989 12.3394 C 0 0 0 0 0 0 -10.8480 3.4275 12.4756 C 0 0 0 0 0 0 -7.7415 6.1726 12.0724 H 0 0 0 0 0 0 -7.6984 5.1396 10.6494 H 0 0 0 0 0 0 -9.2331 5.4997 11.4301 H 0 0 0 0 0 0 -8.4361 4.2404 13.5029 H 0 0 0 0 0 0 -6.9289 3.9382 12.7140 H 0 0 0 0 0 0 -7.9361 0.8505 11.6566 H 0 0 0 0 0 0 -6.6918 1.9061 12.2106 H 0 0 0 0 0 0 -6.6152 3.0683 10.0067 H 0 0 0 0 0 0 -7.9242 2.0758 9.4134 H 0 0 0 0 0 0 -6.4982 0.0203 9.7157 H 0 0 0 0 0 0 -5.1855 1.0238 10.3031 H 0 0 0 0 0 0 -6.0409 2.0093 7.7603 H 0 0 0 0 0 0 -4.6992 3.0158 6.4962 H 0 0 0 0 0 0 -4.2121 3.6001 4.1432 H 0 0 0 0 0 0 -4.0518 -1.1623 5.6015 H 0 0 0 0 0 0 -3.4894 1.8826 -0.5162 H 0 0 0 0 0 0 -2.7919 0.3656 -0.8131 H 0 0 0 0 0 0 -2.1127 3.8035 -0.5957 H 0 0 0 0 0 0 0.1574 4.8502 -0.6655 H 0 0 0 0 0 0 -0.3102 -0.0418 0.3156 H 0 0 0 0 0 0 3.8489 1.9071 -0.7145 H 0 0 0 0 0 0 3.7378 2.2699 1.0241 H 0 0 0 0 0 0 -9.7236 0.9301 10.4298 H 0 0 0 0 0 0 -12.1254 0.5404 10.2088 H 0 0 0 0 0 0 -13.7587 1.9792 11.4166 H 0 0 0 0 0 0 -12.9340 3.8270 12.8666 H 0 0 0 0 0 0 -10.5383 4.2368 13.1170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 7 50 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 51 1 0 0 0 12 13 1 0 0 0 12 52 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 53 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 54 1 0 0 0 23 55 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 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 58 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC02971631 > 5.2208 > 6.81891e-05 > 1 $$$$ ZINC02973924 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.1658 4.2862 1.3861 C 0 0 0 0 0 0 3.2736 3.1915 1.2611 O 0 0 0 0 0 0 3.6285 2.3176 0.1987 C 0 0 0 0 0 0 2.6143 1.1716 0.1588 C 0 0 0 0 0 0 1.2703 1.7261 0.1409 N 0 0 0 0 0 0 0.2197 1.1922 -0.4874 C 0 0 0 0 0 0 0.2745 0.1291 -1.1022 O 0 0 0 0 0 0 -1.0726 1.9407 -0.3358 C 0 0 0 0 0 0 -1.0942 3.3520 -0.2372 C 0 0 0 0 0 0 -2.3195 4.0354 -0.1103 C 0 0 0 0 0 0 -3.5319 3.3138 -0.0913 C 0 0 0 0 0 0 -3.5208 1.9095 -0.2036 C 0 0 0 0 0 0 -2.2926 1.2305 -0.3298 C 0 0 0 0 0 0 -4.7088 1.1751 -0.1859 N 0 0 0 0 0 0 -5.8500 1.7916 -0.0920 C 0 0 0 0 0 0 -5.9608 3.2146 -0.0337 N 0 0 0 0 0 0 -4.8561 4.0061 0.0351 C 0 0 0 0 0 0 -4.8943 5.2330 0.1674 O 0 0 0 0 0 0 -7.2867 3.8639 0.0699 C 0 0 0 0 0 0 -7.7199 4.0660 1.4888 C 0 0 0 0 0 0 -7.2172 4.7804 2.5412 C 0 0 0 0 0 0 -8.0858 4.5407 3.6416 C 0 0 0 0 0 0 -9.0538 3.6954 3.1795 C 0 0 0 0 0 0 -8.8427 3.3954 1.8693 O 0 0 0 0 0 0 -7.4440 0.8906 -0.0076 S 0 0 0 0 0 0 -6.8847 -0.8349 -0.0325 C 0 0 0 0 0 0 -8.0876 -1.7553 0.0517 C 0 0 0 0 0 0 -8.6368 -2.0885 1.3065 C 0 0 0 0 0 0 -9.7602 -2.9353 1.3852 C 0 0 0 0 0 0 -10.3527 -3.4595 0.2126 C 0 0 0 0 0 0 -9.7960 -3.1165 -1.0419 C 0 0 0 0 0 0 -8.6727 -2.2697 -1.1232 C 0 0 0 0 0 0 -11.5315 -4.3466 0.2963 N 0 3 0 0 0 0 -12.0099 -4.7749 -0.7494 O 0 0 0 0 0 0 -11.9774 -4.6146 1.4077 O 0 5 0 0 0 0 5.1816 3.9469 1.5937 H 0 0 0 0 0 0 4.1777 4.8925 0.4793 H 0 0 0 0 0 0 3.8503 4.9241 2.2119 H 0 0 0 0 0 0 4.6352 1.9223 0.3440 H 0 0 0 0 0 0 3.6204 2.8585 -0.7494 H 0 0 0 0 0 0 2.7194 0.5415 1.0426 H 0 0 0 0 0 0 2.7991 0.5386 -0.7114 H 0 0 0 0 0 0 1.1373 2.5758 0.6685 H 0 0 0 0 0 0 -0.1770 3.9222 -0.2680 H 0 0 0 0 0 0 -2.3299 5.1140 -0.0342 H 0 0 0 0 0 0 -2.2797 0.1528 -0.4213 H 0 0 0 0 0 0 -7.2541 4.8428 -0.4118 H 0 0 0 0 0 0 -8.0621 3.3622 -0.5066 H 0 0 0 0 0 0 -6.3323 5.4014 2.5176 H 0 0 0 0 0 0 -8.0123 4.9375 4.6438 H 0 0 0 0 0 0 -9.9228 3.2325 3.6248 H 0 0 0 0 0 0 -6.3207 -1.0280 -0.9460 H 0 0 0 0 0 0 -6.2140 -1.0176 0.8082 H 0 0 0 0 0 0 -8.2020 -1.6918 2.2132 H 0 0 0 0 0 0 -10.1713 -3.1816 2.3539 H 0 0 0 0 0 0 -10.2347 -3.5037 -1.9506 H 0 0 0 0 0 0 -8.2658 -2.0152 -2.0917 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 3 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 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 46 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 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC02973924 > -7.96971 > 9.82093e-05 > 1 $$$$ ZINC02974042 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -11.2527 -5.1101 1.4457 C 0 0 0 0 0 0 -9.7844 -4.7808 1.1714 C 0 0 0 0 0 0 -9.7201 -3.9526 0.0197 O 0 0 0 0 0 0 -8.4817 -3.5374 -0.4186 C 0 0 0 0 0 0 -8.4506 -2.7262 -1.5690 C 0 0 0 0 0 0 -7.2312 -2.2548 -2.0917 C 0 0 0 0 0 0 -6.0081 -2.5975 -1.4692 C 0 0 0 0 0 0 -6.0378 -3.3983 -0.3087 C 0 0 0 0 0 0 -7.2580 -3.8694 0.2117 C 0 0 0 0 0 0 -4.7386 -2.1473 -1.9250 N 0 0 0 0 0 0 -4.3795 -1.7499 -3.1618 C 0 0 0 0 0 0 -5.1415 -1.6946 -4.1242 O 0 0 0 0 0 0 -2.9197 -1.3520 -3.3594 C 0 0 0 0 0 0 -1.7763 -2.6735 -2.8636 S 0 0 0 0 0 0 -0.5881 -1.7373 -1.8407 C 0 0 0 0 0 0 -0.1641 -0.5395 -2.1120 N 0 0 0 0 0 0 0.8075 0.0460 -1.2889 C 0 0 0 0 0 0 1.2683 1.3450 -1.5847 C 0 0 0 0 0 0 2.2564 1.9486 -0.7824 C 0 0 0 0 0 0 2.7918 1.2563 0.3210 C 0 0 0 0 0 0 2.3369 -0.0417 0.6240 C 0 0 0 0 0 0 1.3463 -0.6456 -0.1799 C 0 0 0 0 0 0 0.8230 -2.0176 0.1197 C 0 0 0 0 0 0 1.2625 -2.6812 1.0645 O 0 0 0 0 0 0 -0.1627 -2.4599 -0.6956 N 0 0 0 0 0 0 -0.7966 -3.6513 -0.2385 N 0 0 0 0 0 0 -2.0094 -3.6053 0.3342 C 0 0 0 0 0 0 -2.7598 -2.6309 0.2423 O 0 0 0 0 0 0 -2.4098 -4.8124 1.1291 C 0 0 0 0 0 0 -2.0343 -6.1138 0.7250 C 0 0 0 0 0 0 -2.4480 -7.2390 1.4661 C 0 0 0 0 0 0 -3.2531 -7.0823 2.6214 C 0 0 0 0 0 0 -3.6340 -5.7838 3.0112 C 0 0 0 0 0 0 -3.2224 -4.6584 2.2720 C 0 0 0 0 0 0 -3.7037 -8.1239 3.4018 O 0 0 0 0 0 0 -3.3368 -9.4454 3.0341 C 0 0 0 0 0 0 -11.8293 -4.2016 1.6207 H 0 0 0 0 0 0 -11.6991 -5.6323 0.5992 H 0 0 0 0 0 0 -11.3532 -5.7468 2.3246 H 0 0 0 0 0 0 -9.2256 -5.7038 1.0088 H 0 0 0 0 0 0 -9.3564 -4.2676 2.0340 H 0 0 0 0 0 0 -9.3768 -2.4601 -2.0566 H 0 0 0 0 0 0 -7.2611 -1.6254 -2.9683 H 0 0 0 0 0 0 -5.1227 -3.6689 0.1948 H 0 0 0 0 0 0 -7.2254 -4.4844 1.0975 H 0 0 0 0 0 0 -3.9929 -2.2029 -1.2384 H 0 0 0 0 0 0 -2.7448 -0.4441 -2.7823 H 0 0 0 0 0 0 -2.7394 -1.1010 -4.4049 H 0 0 0 0 0 0 0.8661 1.8828 -2.4315 H 0 0 0 0 0 0 2.6045 2.9444 -1.0155 H 0 0 0 0 0 0 3.5494 1.7210 0.9359 H 0 0 0 0 0 0 2.7445 -0.5714 1.4739 H 0 0 0 0 0 0 -0.1080 -4.3399 0.0264 H 0 0 0 0 0 0 -1.4393 -6.2665 -0.1637 H 0 0 0 0 0 0 -2.1401 -8.2149 1.1231 H 0 0 0 0 0 0 -4.2520 -5.6523 3.8877 H 0 0 0 0 0 0 -3.5333 -3.6715 2.5865 H 0 0 0 0 0 0 -3.7655 -10.1492 3.7475 H 0 0 0 0 0 0 -3.7188 -9.7047 2.0458 H 0 0 0 0 0 0 -2.2542 -9.5780 3.0507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 25 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 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 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 53 1 0 0 0 27 28 2 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 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC02974042 > -25.9518 > 9.76183e-05 > 1 $$$$ ZINC02974050 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -13.2394 -5.0312 -0.5521 C 0 0 0 0 0 0 -11.8572 -4.5037 -0.9407 C 0 0 0 0 0 0 -11.1021 -4.3121 0.2469 O 0 0 0 0 0 0 -9.8173 -3.8284 0.1330 C 0 0 0 0 0 0 -9.1007 -3.6382 1.3294 C 0 0 0 0 0 0 -7.7819 -3.1472 1.3112 C 0 0 0 0 0 0 -7.1526 -2.8265 0.0914 C 0 0 0 0 0 0 -7.8637 -3.0289 -1.1151 C 0 0 0 0 0 0 -9.1834 -3.5203 -1.0950 C 0 0 0 0 0 0 -5.8113 -2.3551 0.1399 N 0 0 0 0 0 0 -5.1437 -1.6324 -0.7787 C 0 0 0 0 0 0 -5.6450 -1.1911 -1.8097 O 0 0 0 0 0 0 -3.6848 -1.3085 -0.4748 C 0 0 0 0 0 0 -2.7225 -2.7380 0.1020 S 0 0 0 0 0 0 -1.0624 -1.9884 0.2472 C 0 0 0 0 0 0 -0.7543 -0.7884 -0.1451 N 0 0 0 0 0 0 0.5847 -0.3730 -0.0911 C 0 0 0 0 0 0 0.9177 0.9367 -0.4924 C 0 0 0 0 0 0 2.2587 1.3680 -0.4678 C 0 0 0 0 0 0 3.2767 0.4917 -0.0437 C 0 0 0 0 0 0 2.9534 -0.8189 0.3583 C 0 0 0 0 0 0 1.6101 -1.2495 0.3342 C 0 0 0 0 0 0 1.2203 -2.6279 0.7729 C 0 0 0 0 0 0 2.0577 -3.4765 1.0927 O 0 0 0 0 0 0 -0.1088 -2.8636 0.8166 N 0 0 0 0 0 0 -0.4901 -4.0357 1.5165 N 0 0 2 0 0 0 -0.7149 -3.9058 3.2181 S 0 0 0 0 0 0 -0.9058 -5.2744 3.7163 O 0 0 0 0 0 0 0.3628 -3.0569 3.7439 O 0 0 0 0 0 0 -2.2603 -3.0164 3.3964 C 0 0 0 0 0 0 -2.2574 -1.6081 3.4440 C 0 0 0 0 0 0 -3.4781 -0.9111 3.5415 C 0 0 0 0 0 0 -4.6951 -1.6222 3.6151 C 0 0 0 0 0 0 -4.6880 -3.0340 3.5933 C 0 0 0 0 0 0 -3.4700 -3.7326 3.4789 C 0 0 0 0 0 0 -6.0032 -0.8662 3.7332 C 0 0 0 0 0 0 -13.8577 -5.1944 -1.4348 H 0 0 0 0 0 0 -13.1591 -5.9783 -0.0183 H 0 0 0 0 0 0 -13.7582 -4.3243 0.0956 H 0 0 0 0 0 0 -11.9628 -3.5619 -1.4815 H 0 0 0 0 0 0 -11.3615 -5.2219 -1.5957 H 0 0 0 0 0 0 -9.5735 -3.8732 2.2716 H 0 0 0 0 0 0 -7.2678 -3.0125 2.2484 H 0 0 0 0 0 0 -7.4137 -2.8204 -2.0743 H 0 0 0 0 0 0 -9.6854 -3.6540 -2.0406 H 0 0 0 0 0 0 -5.2955 -2.5692 0.9803 H 0 0 0 0 0 0 -3.6455 -0.5181 0.2751 H 0 0 0 0 0 0 -3.2216 -0.9127 -1.3798 H 0 0 0 0 0 0 0.1451 1.6150 -0.8253 H 0 0 0 0 0 0 2.5068 2.3729 -0.7771 H 0 0 0 0 0 0 4.3048 0.8241 -0.0247 H 0 0 0 0 0 0 3.7325 -1.4916 0.6898 H 0 0 0 0 0 0 0.2907 -4.6848 1.3959 H 0 0 0 0 0 0 -1.3200 -1.0718 3.3935 H 0 0 0 0 0 0 -3.4731 0.1698 3.5707 H 0 0 0 0 0 0 -5.6093 -3.5926 3.6763 H 0 0 0 0 0 0 -3.4542 -4.8132 3.4575 H 0 0 0 0 0 0 -5.8712 0.0484 4.3125 H 0 0 0 0 0 0 -6.3769 -0.5933 2.7457 H 0 0 0 0 0 0 -6.7623 -1.4684 4.2338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 25 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 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 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 53 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 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 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC02974050 > -38.1478 > 0.000113349 > 1 > 26_R_27_25_53 $$$$ ZINC02976488 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -4.3189 1.2742 3.5092 C 0 0 0 0 0 0 -4.9912 0.1487 2.7056 C 0 0 0 0 0 0 -4.5906 0.1041 1.2111 C 0 0 1 0 0 0 -4.7076 1.1055 0.7969 H 0 0 0 0 0 0 -3.1255 -0.2888 0.9767 C 0 0 0 0 0 0 -2.5291 -0.9730 1.8069 O 0 0 0 0 0 0 -2.5919 0.1460 -0.1769 N 0 0 0 0 0 0 -1.2947 -0.0333 -0.7239 C 0 0 0 0 0 0 -0.2097 -0.6260 -0.0341 C 0 0 0 0 0 0 1.0424 -0.7534 -0.6627 C 0 0 0 0 0 0 1.2202 -0.2888 -1.9777 C 0 0 0 0 0 0 0.1466 0.3065 -2.6663 C 0 0 0 0 0 0 -1.1198 0.4408 -2.0441 C 0 0 0 0 0 0 -2.2198 1.0157 -2.6516 O 0 0 0 0 0 0 -2.0771 1.4969 -3.9805 C 0 0 0 0 0 0 -5.6747 -1.0335 0.2929 S 0 0 0 0 0 0 -7.1349 0.0073 -0.0969 C 0 0 0 0 0 0 -7.1784 1.2801 0.1661 N 0 0 0 0 0 0 -8.3179 2.0200 -0.1558 C 0 0 0 0 0 0 -8.3498 3.3992 0.1349 C 0 0 0 0 0 0 -9.4888 4.1650 -0.1813 C 0 0 0 0 0 0 -10.6026 3.5549 -0.7897 C 0 0 0 0 0 0 -10.5759 2.1773 -1.0815 C 0 0 0 0 0 0 -9.4334 1.4103 -0.7644 C 0 0 0 0 0 0 -9.3693 -0.0592 -1.0562 C 0 0 0 0 0 0 -10.3371 -0.6186 -1.5792 O 0 0 0 0 0 0 -8.2143 -0.6955 -0.7170 N 0 0 0 0 0 0 -8.1220 -2.1593 -0.9414 C 0 0 0 0 0 0 -8.4208 -3.0022 0.2954 C 0 0 0 0 0 0 -7.5098 -4.0010 0.6984 C 0 0 0 0 0 0 -7.7606 -4.7733 1.8490 C 0 0 0 0 0 0 -8.9291 -4.5556 2.6153 C 0 0 0 0 0 0 -9.8547 -3.5787 2.1907 C 0 0 0 0 0 0 -9.6023 -2.8044 1.0418 C 0 0 0 0 0 0 -9.2173 -5.3725 3.8420 C 0 0 0 0 0 0 -10.3700 -5.6538 4.1643 O 0 0 0 0 0 0 -8.1436 -5.6997 4.5723 N 0 0 0 0 0 0 -8.1663 -6.4388 5.7922 C 0 0 0 0 0 0 -7.1409 -6.0891 6.8502 C 0 0 0 0 0 0 -7.0076 -7.3716 6.0754 C 0 0 0 0 0 0 -4.6708 1.2742 4.5412 H 0 0 0 0 0 0 -3.2348 1.1569 3.5353 H 0 0 0 0 0 0 -4.5426 2.2530 3.0840 H 0 0 0 0 0 0 -6.0711 0.2783 2.7819 H 0 0 0 0 0 0 -4.7768 -0.8123 3.1759 H 0 0 0 0 0 0 -3.2095 0.6565 -0.7904 H 0 0 0 0 0 0 -0.3078 -0.9882 0.9776 H 0 0 0 0 0 0 1.8664 -1.2079 -0.1317 H 0 0 0 0 0 0 2.1827 -0.3875 -2.4587 H 0 0 0 0 0 0 0.3232 0.6528 -3.6727 H 0 0 0 0 0 0 -3.0259 1.9158 -4.3157 H 0 0 0 0 0 0 -1.3289 2.2885 -4.0401 H 0 0 0 0 0 0 -1.8106 0.6939 -4.6692 H 0 0 0 0 0 0 -7.5000 3.8745 0.6034 H 0 0 0 0 0 0 -9.5082 5.2212 0.0448 H 0 0 0 0 0 0 -11.4775 4.1415 -1.0313 H 0 0 0 0 0 0 -11.4323 1.7089 -1.5467 H 0 0 0 0 0 0 -8.8255 -2.4871 -1.7086 H 0 0 0 0 0 0 -7.1641 -2.4351 -1.3817 H 0 0 0 0 0 0 -6.6082 -4.1774 0.1291 H 0 0 0 0 0 0 -7.0526 -5.5401 2.1279 H 0 0 0 0 0 0 -10.7659 -3.4226 2.7521 H 0 0 0 0 0 0 -10.3307 -2.0668 0.7374 H 0 0 0 0 0 0 -7.2555 -5.3637 4.2379 H 0 0 0 0 0 0 -9.1414 -6.7611 6.1581 H 0 0 0 0 0 0 -6.4296 -5.2939 6.6346 H 0 0 0 0 0 0 -7.4523 -6.1613 7.8908 H 0 0 0 0 0 0 -7.2299 -8.2998 6.5990 H 0 0 0 0 0 0 -6.2068 -7.4354 5.3410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 46 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 15 53 1 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 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 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 58 1 0 0 0 28 59 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 40 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC02976488 > 3_S_16_5_2_4 > 16.4875 > 4.45934e-05 > 1 > 3_S_16_5_2_4 $$$$ ZINC02976490 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 1.7785 -2.3538 -3.0778 C 0 0 0 0 0 0 1.4516 -2.5541 -1.5887 C 0 0 0 0 0 0 1.5845 -1.2665 -0.7432 C 0 0 2 0 0 0 2.5677 -0.8499 -0.9612 H 0 0 0 0 0 0 1.5280 -1.5554 0.7682 C 0 0 0 0 0 0 1.0459 -2.6124 1.1735 O 0 0 0 0 0 0 1.9988 -0.5953 1.5811 N 0 0 0 0 0 0 1.9882 -0.5549 2.9977 C 0 0 0 0 0 0 2.1028 -1.7137 3.8005 C 0 0 0 0 0 0 2.1283 -1.6034 5.2021 C 0 0 0 0 0 0 2.0493 -0.3370 5.8069 C 0 0 0 0 0 0 1.9335 0.8198 5.0129 C 0 0 0 0 0 0 1.9044 0.7212 3.5991 C 0 0 0 0 0 0 1.7935 1.8080 2.7555 O 0 0 0 0 0 0 1.5590 3.0831 3.3377 C 0 0 0 0 0 0 0.2949 -0.0615 -1.2044 S 0 0 0 0 0 0 1.0502 1.5375 -0.7223 C 0 0 0 0 0 0 2.3331 1.6768 -0.5591 N 0 0 0 0 0 0 2.8640 2.9378 -0.2810 C 0 0 0 0 0 0 4.2546 3.0762 -0.0963 C 0 0 0 0 0 0 4.8123 4.3421 0.1686 C 0 0 0 0 0 0 3.9821 5.4767 0.2479 C 0 0 0 0 0 0 2.5920 5.3434 0.0655 C 0 0 0 0 0 0 2.0335 4.0737 -0.1983 C 0 0 0 0 0 0 0.5540 3.8849 -0.3560 C 0 0 0 0 0 0 -0.1985 4.8593 -0.2649 O 0 0 0 0 0 0 0.1232 2.6081 -0.5495 N 0 0 0 0 0 0 -1.3109 2.3267 -0.2990 C 0 0 0 0 0 0 -1.6194 2.1863 1.1871 C 0 0 0 0 0 0 -1.4387 0.9467 1.8360 C 0 0 0 0 0 0 -1.6780 0.8238 3.2176 C 0 0 0 0 0 0 -2.1028 1.9426 3.9700 C 0 0 0 0 0 0 -2.3090 3.1746 3.3128 C 0 0 0 0 0 0 -2.0610 3.2991 1.9322 C 0 0 0 0 0 0 -2.3780 1.8282 5.4406 C 0 0 0 0 0 0 -3.2673 2.4892 5.9735 O 0 0 0 0 0 0 -1.5524 1.0210 6.1188 N 0 0 0 0 0 0 -1.6490 0.7426 7.5148 C 0 0 0 0 0 0 -0.4035 0.8680 8.3642 C 0 0 0 0 0 0 -0.9490 -0.4958 8.0322 C 0 0 0 0 0 0 2.7920 -1.9756 -3.2144 H 0 0 0 0 0 0 1.7031 -3.2975 -3.6189 H 0 0 0 0 0 0 1.0915 -1.6516 -3.5506 H 0 0 0 0 0 0 2.1189 -3.3207 -1.1908 H 0 0 0 0 0 0 0.4427 -2.9576 -1.4880 H 0 0 0 0 0 0 2.2783 0.2747 1.1452 H 0 0 0 0 0 0 2.1858 -2.6943 3.3549 H 0 0 0 0 0 0 2.2219 -2.4918 5.8103 H 0 0 0 0 0 0 2.0873 -0.2549 6.8834 H 0 0 0 0 0 0 1.8815 1.7745 5.5136 H 0 0 0 0 0 0 1.3965 3.8205 2.5536 H 0 0 0 0 0 0 0.6681 3.0802 3.9665 H 0 0 0 0 0 0 2.4160 3.4134 3.9255 H 0 0 0 0 0 0 4.9002 2.2120 -0.1601 H 0 0 0 0 0 0 5.8788 4.4426 0.3084 H 0 0 0 0 0 0 4.4097 6.4482 0.4506 H 0 0 0 0 0 0 1.9536 6.2133 0.1346 H 0 0 0 0 0 0 -1.9174 3.1456 -0.6912 H 0 0 0 0 0 0 -1.7196 1.4750 -0.8369 H 0 0 0 0 0 0 -1.1147 0.0772 1.2843 H 0 0 0 0 0 0 -1.5403 -0.1399 3.6868 H 0 0 0 0 0 0 -2.6539 4.0321 3.8742 H 0 0 0 0 0 0 -2.2055 4.2562 1.4498 H 0 0 0 0 0 0 -0.8305 0.5603 5.5868 H 0 0 0 0 0 0 -2.5915 0.9936 8.0020 H 0 0 0 0 0 0 0.5118 1.1918 7.8745 H 0 0 0 0 0 0 -0.5313 1.2254 9.3844 H 0 0 0 0 0 0 -1.4383 -1.0485 8.8323 H 0 0 0 0 0 0 -0.3922 -1.1056 7.3234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 46 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 15 53 1 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 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 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 58 1 0 0 0 28 59 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 40 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC02976490 > 3_R_16_5_2_4 > 5.37025 > 8.58652e-05 > 1 > 3_R_16_5_2_4 $$$$ ZINC02976495 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -4.1582 8.3785 3.2045 C 0 0 0 0 0 0 -2.8847 7.8373 3.8762 C 0 0 0 0 0 0 -3.0095 7.6749 5.4083 C 0 0 1 0 0 0 -3.9259 7.1122 5.5891 H 0 0 0 0 0 0 -1.8383 6.8672 5.9964 C 0 0 0 0 0 0 -0.7459 6.8750 5.4322 O 0 0 0 0 0 0 -2.0948 6.2003 7.1350 N 0 0 0 0 0 0 -1.2324 5.3970 7.9268 C 0 0 0 0 0 0 -1.5905 5.2096 9.2774 C 0 0 0 0 0 0 -0.7951 4.4097 10.1175 C 0 0 0 0 0 0 0.3597 3.7821 9.6135 C 0 0 0 0 0 0 0.7283 3.9478 8.2557 C 0 0 0 0 0 0 -0.0760 4.7536 7.4239 C 0 0 0 0 0 0 1.8341 3.3631 7.6774 O 0 0 0 0 0 0 2.6805 2.5701 8.4962 C 0 0 0 0 0 0 -3.1572 9.3066 6.2104 S 0 0 0 0 0 0 -4.0583 8.9342 7.7675 C 0 0 0 0 0 0 -4.4216 7.7280 8.0954 N 0 0 0 0 0 0 -5.0755 7.5011 9.3072 C 0 0 0 0 0 0 -5.4417 6.1853 9.6577 C 0 0 0 0 0 0 -6.0925 5.9330 10.8809 C 0 0 0 0 0 0 -6.3817 6.9954 11.7586 C 0 0 0 0 0 0 -6.0203 8.3116 11.4113 C 0 0 0 0 0 0 -5.3667 8.5642 10.1854 C 0 0 0 0 0 0 -4.9705 9.9529 9.7790 C 0 0 0 0 0 0 -5.2412 10.9035 10.5172 O 0 0 0 0 0 0 -4.3193 10.0735 8.5892 N 0 0 0 0 0 0 -3.9414 11.4301 8.1232 C 0 0 0 0 0 0 -4.9040 12.0352 7.1046 C 0 0 0 0 0 0 -4.3947 12.6318 5.9323 C 0 0 0 0 0 0 -5.2683 13.1799 4.9731 C 0 0 0 0 0 0 -6.6679 13.1354 5.1725 C 0 0 0 0 0 0 -7.1724 12.5657 6.3610 C 0 0 0 0 0 0 -6.2989 12.0170 7.3197 C 0 0 0 0 0 0 -7.6166 13.7215 4.1663 C 0 0 0 0 0 0 -8.6872 14.2166 4.5130 O 0 0 0 0 0 0 -7.2391 13.5976 2.8875 N 0 0 0 0 0 0 -7.9868 14.0428 1.7570 C 0 0 0 0 0 0 -7.9031 13.2234 0.4863 C 0 0 0 0 0 0 -7.2174 14.5603 0.5598 C 0 0 0 0 0 0 -4.0259 8.4430 2.1242 H 0 0 0 0 0 0 -5.0133 7.7288 3.3936 H 0 0 0 0 0 0 -4.4102 9.3771 3.5628 H 0 0 0 0 0 0 -2.0442 8.4937 3.6445 H 0 0 0 0 0 0 -2.6397 6.8730 3.4273 H 0 0 0 0 0 0 -3.0083 6.3796 7.5326 H 0 0 0 0 0 0 -2.4727 5.6836 9.6844 H 0 0 0 0 0 0 -1.0716 4.2764 11.1532 H 0 0 0 0 0 0 0.9439 3.1755 10.2882 H 0 0 0 0 0 0 0.2146 4.8587 6.3893 H 0 0 0 0 0 0 3.5109 2.1955 7.8977 H 0 0 0 0 0 0 2.1497 1.7070 8.8999 H 0 0 0 0 0 0 3.1022 3.1529 9.3162 H 0 0 0 0 0 0 -5.2278 5.3620 8.9912 H 0 0 0 0 0 0 -6.3726 4.9236 11.1454 H 0 0 0 0 0 0 -6.8831 6.8029 12.6966 H 0 0 0 0 0 0 -6.2458 9.1273 12.0846 H 0 0 0 0 0 0 -3.8952 12.1377 8.9528 H 0 0 0 0 0 0 -2.9167 11.4478 7.7521 H 0 0 0 0 0 0 -3.3283 12.6704 5.7609 H 0 0 0 0 0 0 -4.8504 13.6452 4.0924 H 0 0 0 0 0 0 -8.2391 12.5524 6.5392 H 0 0 0 0 0 0 -6.7134 11.5946 8.2236 H 0 0 0 0 0 0 -6.3659 13.1253 2.7219 H 0 0 0 0 0 0 -8.9450 14.5237 1.9548 H 0 0 0 0 0 0 -7.2753 12.3343 0.4875 H 0 0 0 0 0 0 -8.8025 13.1535 -0.1230 H 0 0 0 0 0 0 -7.6592 15.3825 -0.0004 H 0 0 0 0 0 0 -6.1302 14.5668 0.6102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 46 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 15 53 1 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 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 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 58 1 0 0 0 28 59 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 40 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC02976495 > 3_S_16_5_2_4 > 21.2441 > 8.76678e-05 > 1 > 3_S_16_5_2_4 $$$$ ZINC02976497 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 0.9182 9.2596 4.8859 C 0 0 0 0 0 0 -0.3195 10.0990 5.2455 C 0 0 0 0 0 0 -1.5755 9.2690 5.5982 C 0 0 2 0 0 0 -1.2827 8.5646 6.3774 H 0 0 0 0 0 0 -2.1334 8.4775 4.3991 C 0 0 0 0 0 0 -2.0421 8.9382 3.2622 O 0 0 0 0 0 0 -2.7493 7.3182 4.6864 N 0 0 0 0 0 0 -3.3996 6.4201 3.8025 C 0 0 0 0 0 0 -4.4693 5.6602 4.3174 C 0 0 0 0 0 0 -5.1234 4.7184 3.5026 C 0 0 0 0 0 0 -4.7001 4.5131 2.1757 C 0 0 0 0 0 0 -3.6196 5.2598 1.6470 C 0 0 0 0 0 0 -2.9856 6.2167 2.4649 C 0 0 0 0 0 0 -3.1385 5.1125 0.3653 O 0 0 0 0 0 0 -3.4738 3.9239 -0.3366 C 0 0 0 0 0 0 -2.8645 10.3590 6.2843 S 0 0 0 0 0 0 -4.0085 9.1596 7.0684 C 0 0 0 0 0 0 -3.6016 8.0030 7.5055 N 0 0 0 0 0 0 -4.5022 7.1444 8.1379 C 0 0 0 0 0 0 -4.0565 5.8835 8.5842 C 0 0 0 0 0 0 -4.9477 5.0048 9.2300 C 0 0 0 0 0 0 -6.2885 5.3835 9.4342 C 0 0 0 0 0 0 -6.7379 6.6424 8.9907 C 0 0 0 0 0 0 -5.8445 7.5228 8.3427 C 0 0 0 0 0 0 -6.2929 8.8606 7.8327 C 0 0 0 0 0 0 -7.4605 9.2203 8.0066 O 0 0 0 0 0 0 -5.3660 9.5906 7.1529 N 0 0 0 0 0 0 -5.8623 10.6774 6.2744 C 0 0 0 0 0 0 -6.3587 10.1462 4.9344 C 0 0 0 0 0 0 -5.4680 10.0135 3.8485 C 0 0 0 0 0 0 -5.9058 9.4642 2.6293 C 0 0 0 0 0 0 -7.2480 9.0491 2.4759 C 0 0 0 0 0 0 -8.1457 9.2133 3.5525 C 0 0 0 0 0 0 -7.7031 9.7497 4.7771 C 0 0 0 0 0 0 -7.7390 8.4881 1.1741 C 0 0 0 0 0 0 -8.8787 8.7177 0.7728 O 0 0 0 0 0 0 -6.8773 7.6896 0.5326 N 0 0 0 0 0 0 -7.1136 7.0884 -0.7386 C 0 0 0 0 0 0 -6.8925 5.5999 -0.8822 C 0 0 0 0 0 0 -5.9132 6.5642 -1.4970 C 0 0 0 0 0 0 0.7507 8.6613 3.9893 H 0 0 0 0 0 0 1.7763 9.9031 4.6897 H 0 0 0 0 0 0 1.1909 8.5834 5.6966 H 0 0 0 0 0 0 -0.5447 10.7812 4.4238 H 0 0 0 0 0 0 -0.0662 10.7345 6.0946 H 0 0 0 0 0 0 -2.8640 7.1218 5.6720 H 0 0 0 0 0 0 -4.8017 5.7961 5.3375 H 0 0 0 0 0 0 -5.9485 4.1454 3.9002 H 0 0 0 0 0 0 -5.2198 3.7768 1.5818 H 0 0 0 0 0 0 -2.1555 6.7723 2.0533 H 0 0 0 0 0 0 -2.8944 3.8767 -1.2585 H 0 0 0 0 0 0 -4.5277 3.9026 -0.6123 H 0 0 0 0 0 0 -3.2376 3.0335 0.2478 H 0 0 0 0 0 0 -3.0281 5.5852 8.4387 H 0 0 0 0 0 0 -4.6018 4.0401 9.5722 H 0 0 0 0 0 0 -6.9729 4.7099 9.9303 H 0 0 0 0 0 0 -7.7689 6.9309 9.1435 H 0 0 0 0 0 0 -6.6958 11.1922 6.7568 H 0 0 0 0 0 0 -5.1631 11.4945 6.1129 H 0 0 0 0 0 0 -4.4398 10.3307 3.9331 H 0 0 0 0 0 0 -5.2024 9.3807 1.8126 H 0 0 0 0 0 0 -9.1800 8.9190 3.4384 H 0 0 0 0 0 0 -8.4019 9.8489 5.5964 H 0 0 0 0 0 0 -5.9876 7.5289 0.9793 H 0 0 0 0 0 0 -7.9093 7.5195 -1.3464 H 0 0 0 0 0 0 -6.5856 5.0512 0.0047 H 0 0 0 0 0 0 -7.5570 5.0599 -1.5542 H 0 0 0 0 0 0 -5.9218 6.6664 -2.5806 H 0 0 0 0 0 0 -4.9328 6.6519 -1.0319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 46 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 15 53 1 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 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 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 58 1 0 0 0 28 59 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 40 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC02976497 > 3_R_16_5_2_4 > 16.7923 > 9.67802e-05 > 1 > 3_R_16_5_2_4 $$$$ ZINC02976503 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -11.6604 -3.7650 -0.6571 C 0 0 0 0 0 0 -10.9971 -3.1697 -1.7624 O 0 0 0 0 0 0 -9.7067 -2.7225 -1.5836 C 0 0 0 0 0 0 -9.0834 -2.1139 -2.6893 C 0 0 0 0 0 0 -7.7657 -1.6262 -2.6019 C 0 0 0 0 0 0 -7.0433 -1.7364 -1.3904 C 0 0 0 0 0 0 -7.6618 -2.3544 -0.2835 C 0 0 0 0 0 0 -8.9804 -2.8406 -0.3739 C 0 0 0 0 0 0 -5.7044 -1.2894 -1.2192 N 0 0 0 0 0 0 -4.9619 -0.4723 -1.9893 C 0 0 0 0 0 0 -5.3664 0.0852 -3.0056 O 0 0 0 0 0 0 -3.5320 -0.2051 -1.5229 C 0 0 0 0 0 0 -2.7550 -1.6119 -0.6666 S 0 0 0 0 0 0 -1.0591 -0.9747 -0.3928 C 0 0 0 0 0 0 -0.7230 0.2476 -0.6804 N 0 0 0 0 0 0 0.5866 0.6786 -0.4557 C 0 0 0 0 0 0 0.9387 2.0073 -0.7691 C 0 0 0 0 0 0 2.2537 2.4632 -0.5523 C 0 0 0 0 0 0 3.2241 1.5921 -0.0211 C 0 0 0 0 0 0 2.8777 0.2636 0.2934 C 0 0 0 0 0 0 1.5591 -0.1926 0.0763 C 0 0 0 0 0 0 1.1535 -1.6002 0.3972 C 0 0 0 0 0 0 1.9879 -2.3869 0.8528 O 0 0 0 0 0 0 -0.1478 -1.9250 0.1621 N 0 0 0 0 0 0 -0.5929 -3.3128 0.4392 C 0 0 0 0 0 0 -0.6357 -4.2194 -0.7883 C 0 0 0 0 0 0 -1.7758 -5.0142 -1.0308 C 0 0 0 0 0 0 -1.8396 -5.8427 -2.1681 C 0 0 0 0 0 0 -0.7604 -5.8875 -3.0809 C 0 0 0 0 0 0 0.3920 -5.1169 -2.8179 C 0 0 0 0 0 0 0.4542 -4.2858 -1.6830 C 0 0 0 0 0 0 -0.8045 -6.7717 -4.2939 C 0 0 0 0 0 0 0.2137 -7.3035 -4.7318 O 0 0 0 0 0 0 -2.0039 -6.8729 -4.8807 N 0 0 0 0 0 0 -2.2871 -7.6237 -6.0601 C 0 0 0 0 0 0 -3.3351 -7.0814 -7.0091 C 0 0 0 0 0 0 -3.6435 -8.2887 -6.1663 C 0 0 0 0 0 0 -11.1471 -4.6677 -0.3232 H 0 0 0 0 0 0 -11.7486 -3.0683 0.1776 H 0 0 0 0 0 0 -12.6691 -4.0511 -0.9549 H 0 0 0 0 0 0 -9.6244 -2.0207 -3.6195 H 0 0 0 0 0 0 -7.3336 -1.1784 -3.4838 H 0 0 0 0 0 0 -7.1333 -2.4584 0.6525 H 0 0 0 0 0 0 -9.4131 -3.3012 0.5005 H 0 0 0 0 0 0 -5.2361 -1.6227 -0.3917 H 0 0 0 0 0 0 -3.5331 0.6662 -0.8676 H 0 0 0 0 0 0 -2.9282 0.0527 -2.3942 H 0 0 0 0 0 0 0.2006 2.6819 -1.1789 H 0 0 0 0 0 0 2.5177 3.4821 -0.7955 H 0 0 0 0 0 0 4.2334 1.9410 0.1442 H 0 0 0 0 0 0 3.6238 -0.4052 0.6999 H 0 0 0 0 0 0 0.0672 -3.8049 1.1557 H 0 0 0 0 0 0 -1.5472 -3.3221 0.9653 H 0 0 0 0 0 0 -2.6107 -4.9921 -0.3454 H 0 0 0 0 0 0 -2.7175 -6.4527 -2.3236 H 0 0 0 0 0 0 1.2356 -5.1653 -3.4932 H 0 0 0 0 0 0 1.3520 -3.7117 -1.5047 H 0 0 0 0 0 0 -2.7523 -6.3432 -4.4655 H 0 0 0 0 0 0 -1.4547 -8.1569 -6.5200 H 0 0 0 0 0 0 -3.8293 -6.1466 -6.7507 H 0 0 0 0 0 0 -3.1746 -7.2402 -8.0741 H 0 0 0 0 0 0 -3.6891 -9.2532 -6.6692 H 0 0 0 0 0 0 -4.3448 -8.1626 -5.3436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 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 48 1 0 0 0 18 19 1 0 0 0 18 49 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 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 52 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 29 32 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 37 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC02976503 > 12.178 > 6.88031e-05 > 1 $$$$ ZINC03013999 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.9544 6.9958 -6.7529 C 0 0 0 0 0 0 -1.2026 5.8016 -6.1448 C 0 0 0 0 0 0 -1.1500 5.8319 -4.6263 C 0 0 0 0 0 0 0.0447 5.7396 -3.9954 C 0 0 0 0 0 0 0.3195 5.6988 -2.6213 N 0 0 0 0 0 0 0.1815 6.7407 -1.7635 C 0 0 0 0 0 0 -0.2955 7.8575 -1.9769 O 0 0 0 0 0 0 0.6270 6.2500 -0.4372 C 0 0 0 0 0 0 0.6778 6.9056 0.8042 C 0 0 0 0 0 0 1.1566 6.1546 1.9049 C 0 0 0 0 0 0 1.5535 4.7997 1.7447 C 0 0 0 0 0 0 1.4852 4.1680 0.4791 C 0 0 0 0 0 0 1.0118 4.9425 -0.5929 C 0 0 0 0 0 0 0.8237 4.5905 -2.0228 C 0 0 0 0 0 0 1.0989 3.5007 -2.5245 O 0 0 0 0 0 0 -2.4155 5.9431 -4.0612 N 0 0 0 0 0 0 -2.6636 6.3684 -2.7664 N 0 0 0 0 0 0 -3.6119 5.8067 -2.0095 C 0 0 0 0 0 0 -4.3711 4.9357 -2.4357 O 0 0 0 0 0 0 -3.7234 6.2882 -0.5606 C 0 0 0 0 0 0 -3.5962 5.1586 0.4918 C 0 0 1 0 0 0 -2.6656 4.6267 0.2867 H 0 0 0 0 0 0 -3.4632 5.7577 1.8898 C 0 0 0 0 0 0 -4.5226 6.5004 2.4566 C 0 0 0 0 0 0 -4.3852 7.0712 3.7367 C 0 0 0 0 0 0 -3.1875 6.9039 4.4578 C 0 0 0 0 0 0 -2.1293 6.1614 3.8999 C 0 0 0 0 0 0 -2.2673 5.5897 2.6203 C 0 0 0 0 0 0 -4.6475 4.1492 0.3173 N 0 0 0 0 0 0 -5.2927 3.3790 1.2048 C 0 0 0 0 0 0 -5.0165 3.3113 2.3997 O 0 0 0 0 0 0 -6.3513 2.4920 0.6107 C 0 0 0 0 0 0 -7.0778 2.8834 -0.5404 C 0 0 0 0 0 0 -8.0742 2.0423 -1.0745 C 0 0 0 0 0 0 -8.3608 0.8088 -0.4596 C 0 0 0 0 0 0 -7.6543 0.4181 0.6935 C 0 0 0 0 0 0 -6.6574 1.2583 1.2273 C 0 0 0 0 0 0 -1.9027 6.9687 -7.8416 H 0 0 0 0 0 0 -3.0092 7.0010 -6.4785 H 0 0 0 0 0 0 -1.5176 7.9400 -6.4255 H 0 0 0 0 0 0 -0.1890 5.7836 -6.5486 H 0 0 0 0 0 0 -1.6656 4.8659 -6.4619 H 0 0 0 0 0 0 0.9595 5.6633 -4.5669 H 0 0 0 0 0 0 0.3660 7.9356 0.9109 H 0 0 0 0 0 0 1.2141 6.6160 2.8809 H 0 0 0 0 0 0 1.9118 4.2437 2.5999 H 0 0 0 0 0 0 1.7833 3.1380 0.3381 H 0 0 0 0 0 0 -3.2351 5.8140 -4.6435 H 0 0 0 0 0 0 -2.0939 7.1514 -2.4594 H 0 0 0 0 0 0 -4.6754 6.8068 -0.4459 H 0 0 0 0 0 0 -2.9487 7.0342 -0.3761 H 0 0 0 0 0 0 -5.4492 6.6215 1.9150 H 0 0 0 0 0 0 -5.2028 7.6294 4.1691 H 0 0 0 0 0 0 -3.0855 7.3355 5.4428 H 0 0 0 0 0 0 -1.2146 6.0222 4.4571 H 0 0 0 0 0 0 -1.4525 5.0133 2.2076 H 0 0 0 0 0 0 -4.9348 4.0101 -0.6440 H 0 0 0 0 0 0 -6.8846 3.8308 -1.0231 H 0 0 0 0 0 0 -8.6215 2.3457 -1.9553 H 0 0 0 0 0 0 -9.1259 0.1649 -0.8686 H 0 0 0 0 0 0 -7.8773 -0.5247 1.1718 H 0 0 0 0 0 0 -6.1219 0.9558 2.1168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 43 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 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 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 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 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03013999 > 21_S_29_23_20_22 > 20.9373 > 8.47842e-05 > 1 > 21_S_29_23_20_22 $$$$ ZINC03017827 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 2.4623 -2.8412 0.0922 C 0 0 0 0 0 0 1.2261 -2.1636 0.2624 O 0 0 0 0 0 0 1.2237 -0.7881 0.1886 C 0 0 0 0 0 0 -0.0161 -0.1428 0.3678 C 0 0 0 0 0 0 -0.1153 1.2607 0.3094 C 0 0 0 0 0 0 1.0324 2.0392 0.0630 C 0 0 0 0 0 0 2.2792 1.4057 -0.1088 C 0 0 0 0 0 0 2.3764 0.0015 -0.0498 C 0 0 0 0 0 0 0.9347 3.5488 0.0178 C 0 0 0 0 0 0 1.1492 4.1241 1.3400 N 0 0 2 0 0 0 1.7794 5.7092 1.4661 S 0 0 0 0 0 0 1.9643 5.9739 2.8985 O 0 0 0 0 0 0 2.9041 5.8040 0.5244 O 0 0 0 0 0 0 0.4287 6.7154 0.8582 C 0 0 0 0 0 0 0.6208 7.5706 -0.2420 C 0 0 0 0 0 0 -0.4590 8.3384 -0.7231 C 0 0 0 0 0 0 -1.7348 8.2591 -0.1163 C 0 0 0 0 0 0 -1.9065 7.3899 0.9868 C 0 0 0 0 0 0 -0.8321 6.6183 1.4731 C 0 0 0 0 0 0 -2.8614 9.0657 -0.6226 C 0 0 0 0 0 0 -3.7467 9.7125 0.2718 C 0 0 0 0 0 0 -4.8238 10.4854 -0.2073 C 0 0 0 0 0 0 -5.0203 10.6180 -1.5939 C 0 0 0 0 0 0 -4.1550 9.9799 -2.5001 C 0 0 0 0 0 0 -3.0798 9.2097 -2.0131 C 0 0 0 0 0 0 -6.4000 11.5703 -2.2230 S 0 0 0 0 0 0 -7.2818 11.9271 -1.1024 O 0 0 0 0 0 0 -5.8920 12.5940 -3.1449 O 0 0 0 0 0 0 -7.2379 10.4255 -3.1784 N 0 0 1 0 0 0 -7.9266 9.3212 -2.5217 C 0 0 0 0 0 0 -9.0949 8.8407 -3.3552 C 0 0 0 0 0 0 -10.3649 9.4310 -3.1996 C 0 0 0 0 0 0 -11.4504 8.9982 -3.9863 C 0 0 0 0 0 0 -11.2760 7.9697 -4.9459 C 0 0 0 0 0 0 -9.9993 7.3932 -5.0988 C 0 0 0 0 0 0 -8.9129 7.8246 -4.3135 C 0 0 0 0 0 0 -12.2790 7.4854 -5.7565 O 0 0 0 0 0 0 -13.5749 8.0517 -5.6294 C 0 0 0 0 0 0 2.8885 -2.6514 -0.8938 H 0 0 0 0 0 0 3.1827 -2.5551 0.8597 H 0 0 0 0 0 0 2.2985 -3.9153 0.1786 H 0 0 0 0 0 0 -0.8996 -0.7353 0.5552 H 0 0 0 0 0 0 -1.0744 1.7352 0.4582 H 0 0 0 0 0 0 3.1677 1.9955 -0.2853 H 0 0 0 0 0 0 3.3486 -0.4456 -0.1889 H 0 0 0 0 0 0 1.6811 3.9298 -0.6814 H 0 0 0 0 0 0 -0.0389 3.8608 -0.3623 H 0 0 0 0 0 0 1.6413 3.4886 1.9652 H 0 0 0 0 0 0 1.5939 7.6368 -0.7073 H 0 0 0 0 0 0 -0.2984 9.0026 -1.5602 H 0 0 0 0 0 0 -2.8721 7.3045 1.4640 H 0 0 0 0 0 0 -0.9615 5.9521 2.3141 H 0 0 0 0 0 0 -3.5957 9.6276 1.3385 H 0 0 0 0 0 0 -5.4954 10.9795 0.4800 H 0 0 0 0 0 0 -4.3250 10.0893 -3.5616 H 0 0 0 0 0 0 -2.4234 8.7203 -2.7181 H 0 0 0 0 0 0 -7.8218 10.8907 -3.8710 H 0 0 0 0 0 0 -7.2224 8.5082 -2.3404 H 0 0 0 0 0 0 -8.2969 9.6390 -1.5454 H 0 0 0 0 0 0 -10.5113 10.2205 -2.4759 H 0 0 0 0 0 0 -12.4073 9.4735 -3.8352 H 0 0 0 0 0 0 -9.8547 6.6123 -5.8311 H 0 0 0 0 0 0 -7.9407 7.3748 -4.4533 H 0 0 0 0 0 0 -13.9795 7.9005 -4.6277 H 0 0 0 0 0 0 -13.5685 9.1177 -5.8606 H 0 0 0 0 0 0 -14.2502 7.5662 -6.3338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 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 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 51 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC03017827 > -23.0889 > 9.7944e-05 > 1 > 10_R_11_9_48 > 29_R_26_30_57 $$$$ ZINC03019568 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 2.5018 11.8187 -1.1443 C 0 0 0 0 0 0 1.1304 11.4840 -1.0144 O 0 0 0 0 0 0 0.5203 12.1117 0.1049 C 0 0 0 0 0 0 -0.9554 11.7063 0.1410 C 0 0 0 0 0 0 -1.0545 10.2577 0.0603 N 0 0 0 0 0 0 -1.9398 9.5028 0.7160 C 0 0 0 0 0 0 -2.8037 9.9668 1.4563 O 0 0 0 0 0 0 -1.8506 8.0298 0.4466 C 0 0 0 0 0 0 -0.6026 7.3926 0.2827 C 0 0 0 0 0 0 -0.5397 6.0042 0.0633 C 0 0 0 0 0 0 -1.7152 5.2198 -0.0007 C 0 0 0 0 0 0 -2.9725 5.8614 0.1559 C 0 0 0 0 0 0 -3.0261 7.2548 0.3986 C 0 0 0 0 0 0 -4.1524 5.0727 0.1466 N 0 0 0 0 0 0 -5.3451 5.4076 -0.3713 C 0 0 0 0 0 0 -5.5676 6.4863 -0.9207 O 0 0 0 0 0 0 -6.3195 4.3406 -0.2278 C 0 0 0 0 0 0 -7.5020 4.4148 -0.8723 C 0 0 0 0 0 0 -8.5931 3.4254 -0.8277 C 0 0 0 0 0 0 -8.5442 2.2708 -0.0128 C 0 0 0 0 0 0 -9.6082 1.3479 -0.0120 C 0 0 0 0 0 0 -10.7343 1.5674 -0.8267 C 0 0 0 0 0 0 -10.7936 2.7127 -1.6420 C 0 0 0 0 0 0 -9.7281 3.6340 -1.6413 C 0 0 0 0 0 0 -1.6182 3.8810 -0.2130 N 0 0 0 0 0 0 -2.1477 3.2881 -1.4457 C 0 0 0 0 0 0 -2.4224 1.7721 -1.3134 C 0 0 1 0 0 0 -2.6938 1.4093 -2.3058 H 0 0 0 0 0 0 -1.1696 1.0352 -0.8527 C 0 0 0 0 0 0 -0.8131 1.6173 0.5129 C 0 0 1 0 0 0 0.0862 1.1113 0.8675 H 0 0 0 0 0 0 -0.5071 3.1214 0.3714 C 0 0 0 0 0 0 -1.9190 1.3821 1.5373 C 0 0 0 0 0 0 -1.6365 1.1868 2.8391 C 0 0 0 0 0 0 -2.7160 1.0250 3.7801 C 0 0 0 0 0 0 -3.9921 1.0771 3.3585 C 0 0 0 0 0 0 -4.3259 1.2721 1.9476 C 0 0 0 0 0 0 -5.4949 1.3003 1.5633 O 0 0 0 0 0 0 -3.2713 1.4024 1.0834 N 0 0 0 0 0 0 -3.5924 1.4474 -0.3645 C 0 0 0 0 0 0 2.6354 12.8923 -1.2843 H 0 0 0 0 0 0 3.0701 11.5066 -0.2669 H 0 0 0 0 0 0 2.9221 11.3127 -2.0136 H 0 0 0 0 0 0 0.6082 13.1971 0.0341 H 0 0 0 0 0 0 1.0173 11.8002 1.0254 H 0 0 0 0 0 0 -1.4875 12.1381 -0.7073 H 0 0 0 0 0 0 -1.4274 12.0944 1.0459 H 0 0 0 0 0 0 -0.4028 9.8058 -0.5631 H 0 0 0 0 0 0 0.3155 7.9592 0.3387 H 0 0 0 0 0 0 0.4310 5.5505 -0.0638 H 0 0 0 0 0 0 -3.9760 7.7475 0.5554 H 0 0 0 0 0 0 -4.0075 4.1133 0.4176 H 0 0 0 0 0 0 -6.0958 3.4949 0.4006 H 0 0 0 0 0 0 -7.6935 5.2825 -1.4902 H 0 0 0 0 0 0 -7.6985 2.0751 0.6265 H 0 0 0 0 0 0 -9.5570 0.4713 0.6172 H 0 0 0 0 0 0 -11.5506 0.8596 -0.8252 H 0 0 0 0 0 0 -11.6560 2.8862 -2.2690 H 0 0 0 0 0 0 -9.7874 4.5082 -2.2736 H 0 0 0 0 0 0 -1.4111 3.4502 -2.2343 H 0 0 0 0 0 0 -3.0472 3.8030 -1.7833 H 0 0 0 0 0 0 -1.3471 -0.0391 -0.7863 H 0 0 0 0 0 0 -0.3528 1.1821 -1.5604 H 0 0 0 0 0 0 -0.2576 3.5327 1.3513 H 0 0 0 0 0 0 0.3771 3.2510 -0.2546 H 0 0 0 0 0 0 -0.6126 1.1832 3.1862 H 0 0 0 0 0 0 -2.5003 0.8749 4.8281 H 0 0 0 0 0 0 -4.7975 0.9637 4.0683 H 0 0 0 0 0 0 -4.4055 2.1461 -0.5608 H 0 0 0 0 0 0 -3.9828 0.4633 -0.6291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 48 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 49 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 18 19 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 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 59 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 32 64 1 0 0 0 32 65 1 0 0 0 33 39 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 36 2 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 36 68 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 M END > ZINC03019568 > 27_R_40_26_29_28 > 30_S_33_32_29_31 > 5.72691 > 9.59474e-05 > 1 > 27_R_40_26_29_28 > 30_S_33_32_29_31 $$$$ ZINC03019694 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 1.0857 11.6079 -1.6922 C 0 0 0 0 0 0 0.4843 12.1368 -0.3813 C 0 0 0 0 0 0 -0.9727 11.6950 -0.1493 C 0 0 2 0 0 0 -1.5757 12.0787 -0.9761 H 0 0 0 0 0 0 -1.5365 12.2709 1.1584 C 0 0 0 0 0 0 -1.0586 10.2385 -0.1349 N 0 0 0 0 0 0 -2.0989 9.5180 -0.5733 C 0 0 0 0 0 0 -3.1368 10.0148 -1.0034 O 0 0 0 0 0 0 -1.9385 8.0321 -0.4513 C 0 0 0 0 0 0 -0.7053 7.4077 -0.7442 C 0 0 0 0 0 0 -0.5807 6.0083 -0.6549 C 0 0 0 0 0 0 -1.6829 5.2155 -0.2724 C 0 0 0 0 0 0 -2.9187 5.8332 0.0268 C 0 0 0 0 0 0 -3.0445 7.2381 -0.0827 C 0 0 0 0 0 0 -4.0042 4.9851 0.3580 N 0 0 0 0 0 0 -5.0873 5.2616 1.0968 C 0 0 0 0 0 0 -5.2471 6.3137 1.7144 O 0 0 0 0 0 0 -6.0234 4.1535 1.0899 C 0 0 0 0 0 0 -7.0158 4.0916 1.9994 C 0 0 0 0 0 0 -8.0435 3.0411 2.0895 C 0 0 0 0 0 0 -8.2583 2.0994 1.0563 C 0 0 0 0 0 0 -9.2250 1.0856 1.2009 C 0 0 0 0 0 0 -9.9887 1.0014 2.3798 C 0 0 0 0 0 0 -9.7828 1.9333 3.4140 C 0 0 0 0 0 0 -8.8136 2.9450 3.2684 C 0 0 0 0 0 0 -1.5456 3.8748 -0.1758 N 0 0 0 0 0 0 -1.2839 3.1038 -1.3909 C 0 0 0 0 0 0 -1.4434 1.5825 -1.1851 C 0 0 1 0 0 0 -1.0960 1.1016 -2.1007 H 0 0 0 0 0 0 -0.5745 1.1059 -0.0264 C 0 0 0 0 0 0 -1.0889 1.8320 1.2143 C 0 0 1 0 0 0 -0.4781 1.5146 2.0609 H 0 0 0 0 0 0 -0.9247 3.3563 1.0444 C 0 0 0 0 0 0 -2.5346 1.4547 1.5234 C 0 0 0 0 0 0 -2.9801 1.3695 2.7911 C 0 0 0 0 0 0 -4.3521 1.0024 3.0355 C 0 0 0 0 0 0 -5.1742 0.7385 2.0049 C 0 0 0 0 0 0 -4.7164 0.8186 0.6178 C 0 0 0 0 0 0 -5.4753 0.5916 -0.3260 O 0 0 0 0 0 0 -3.4053 1.1697 0.4300 N 0 0 0 0 0 0 -2.9098 1.1564 -0.9674 C 0 0 0 0 0 0 1.1499 10.5199 -1.6999 H 0 0 0 0 0 0 0.4843 11.9121 -2.5496 H 0 0 0 0 0 0 2.0932 11.9969 -1.8407 H 0 0 0 0 0 0 0.5268 13.2271 -0.3935 H 0 0 0 0 0 0 1.1090 11.8224 0.4559 H 0 0 0 0 0 0 -0.9786 11.9212 2.0274 H 0 0 0 0 0 0 -1.4995 13.3607 1.1550 H 0 0 0 0 0 0 -2.5803 11.9837 1.2948 H 0 0 0 0 0 0 -0.2801 9.7252 0.2440 H 0 0 0 0 0 0 0.1463 7.9938 -1.0574 H 0 0 0 0 0 0 0.3669 5.5430 -0.8818 H 0 0 0 0 0 0 -3.9910 7.7249 0.1081 H 0 0 0 0 0 0 -3.8594 4.0287 0.0731 H 0 0 0 0 0 0 -5.9237 3.3838 0.3419 H 0 0 0 0 0 0 -7.0907 4.8826 2.7344 H 0 0 0 0 0 0 -7.6908 2.1382 0.1387 H 0 0 0 0 0 0 -9.3782 0.3728 0.4035 H 0 0 0 0 0 0 -10.7315 0.2244 2.4896 H 0 0 0 0 0 0 -10.3670 1.8725 4.3206 H 0 0 0 0 0 0 -8.6612 3.6499 4.0730 H 0 0 0 0 0 0 -0.2675 3.3163 -1.7257 H 0 0 0 0 0 0 -1.9448 3.4454 -2.1897 H 0 0 0 0 0 0 -0.6424 0.0241 0.0967 H 0 0 0 0 0 0 0.4748 1.3435 -0.2059 H 0 0 0 0 0 0 -1.3437 3.8700 1.9120 H 0 0 0 0 0 0 0.1371 3.6069 1.0258 H 0 0 0 0 0 0 -2.3218 1.5797 3.6226 H 0 0 0 0 0 0 -4.7240 0.9425 4.0482 H 0 0 0 0 0 0 -6.2021 0.4682 2.1965 H 0 0 0 0 0 0 -3.5597 1.7657 -1.5983 H 0 0 0 0 0 0 -3.0180 0.1331 -1.3318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 50 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 51 1 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 25 61 1 0 0 0 26 33 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 27 63 1 0 0 0 28 29 1 0 0 0 28 41 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 33 66 1 0 0 0 33 67 1 0 0 0 34 40 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 41 71 1 0 0 0 41 72 1 0 0 0 M END > ZINC03019694 > 3_S_6_2_5_4 > 28_R_41_27_30_29 > 31_S_34_33_30_32 > 10.7896 > 9.75442e-05 > 1 > 3_S_6_2_5_4 > 28_R_41_27_30_29 > 31_S_34_33_30_32 $$$$ ZINC03022668 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 3.8225 6.0783 0.1402 C 0 0 0 0 0 0 4.3331 4.6912 0.5575 C 0 0 0 0 0 0 4.8790 4.6942 1.9931 C 0 0 0 0 0 0 3.2639 3.6235 0.3699 C 0 0 0 0 0 0 3.4713 2.5673 -0.5410 C 0 0 0 0 0 0 2.4892 1.5743 -0.7202 C 0 0 0 0 0 0 1.2822 1.6203 0.0181 C 0 0 0 0 0 0 1.0739 2.6843 0.9212 C 0 0 0 0 0 0 2.0572 3.6761 1.0988 C 0 0 0 0 0 0 0.2355 0.6683 -0.1186 N 0 0 0 0 0 0 0.2597 -0.5541 -0.6765 C 0 0 0 0 0 0 1.2655 -1.1242 -1.0905 O 0 0 0 0 0 0 -1.0605 -1.2707 -0.6689 C 0 0 0 0 0 0 -2.2750 -0.5756 -0.8793 C 0 0 0 0 0 0 -3.5006 -1.2718 -0.8864 C 0 0 0 0 0 0 -3.5308 -2.6672 -0.6961 C 0 0 0 0 0 0 -2.3191 -3.3691 -0.5054 C 0 0 0 0 0 0 -1.0931 -2.6727 -0.4966 C 0 0 0 0 0 0 -2.2886 -5.1539 -0.2771 S 0 0 0 0 0 0 -3.4093 -5.7681 -1.0019 O 0 0 0 0 0 0 -0.9181 -5.6420 -0.4829 O 0 0 0 0 0 0 -2.6070 -5.3580 1.3966 N 0 0 1 0 0 0 -3.9637 -5.0965 1.8838 C 0 0 0 0 0 0 -4.1063 -5.5345 3.3479 C 0 0 0 0 0 0 -5.4924 -5.2479 3.8938 C 0 0 0 0 0 0 -5.7049 -4.1554 4.7552 C 0 0 0 0 0 0 -6.9924 -3.8929 5.2570 C 0 0 0 0 0 0 -8.0884 -4.7185 4.9019 C 0 0 0 0 0 0 -7.8796 -5.8151 4.0332 C 0 0 0 0 0 0 -6.5773 -6.0733 3.5361 C 0 0 0 0 0 0 -8.9820 -6.5829 3.7183 O 0 0 0 0 0 0 -8.8216 -7.6576 2.8052 C 0 0 0 0 0 0 -9.3751 -4.5160 5.3573 O 0 0 0 0 0 0 -9.6193 -3.4320 6.2399 C 0 0 0 0 0 0 -4.7296 -3.2972 -0.6863 F 0 0 0 0 0 0 4.6104 6.8275 0.2212 H 0 0 0 0 0 0 3.4813 6.0715 -0.8956 H 0 0 0 0 0 0 2.9894 6.4068 0.7616 H 0 0 0 0 0 0 5.1672 4.4448 -0.1016 H 0 0 0 0 0 0 5.2793 3.7151 2.2587 H 0 0 0 0 0 0 5.6850 5.4197 2.1055 H 0 0 0 0 0 0 4.1059 4.9442 2.7198 H 0 0 0 0 0 0 4.3865 2.5100 -1.1122 H 0 0 0 0 0 0 2.6860 0.7903 -1.4361 H 0 0 0 0 0 0 0.1605 2.7499 1.4937 H 0 0 0 0 0 0 1.8818 4.4794 1.7991 H 0 0 0 0 0 0 -0.6474 0.9271 0.2875 H 0 0 0 0 0 0 -2.2789 0.4914 -1.0529 H 0 0 0 0 0 0 -4.4274 -0.7393 -1.0439 H 0 0 0 0 0 0 -0.1726 -3.2236 -0.3579 H 0 0 0 0 0 0 -2.2798 -6.2867 1.6569 H 0 0 0 0 0 0 -4.1856 -4.0337 1.7865 H 0 0 0 0 0 0 -4.6826 -5.6303 1.2593 H 0 0 0 0 0 0 -3.9094 -6.6030 3.4455 H 0 0 0 0 0 0 -3.3628 -5.0276 3.9650 H 0 0 0 0 0 0 -4.8835 -3.5126 5.0375 H 0 0 0 0 0 0 -7.1143 -3.0475 5.9156 H 0 0 0 0 0 0 -6.3889 -6.9034 2.8733 H 0 0 0 0 0 0 -9.7862 -8.1393 2.6457 H 0 0 0 0 0 0 -8.4641 -7.3079 1.8356 H 0 0 0 0 0 0 -8.1374 -8.4125 3.1944 H 0 0 0 0 0 0 -9.3856 -2.4755 5.7708 H 0 0 0 0 0 0 -10.6761 -3.4182 6.5063 H 0 0 0 0 0 0 -9.0482 -3.5334 7.1637 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 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 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 48 1 0 0 0 15 16 1 0 0 0 15 49 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 50 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 M END > ZINC03022668 > 13.034 > 6.27313e-05 > 1 > 22_R_19_23_51 $$$$ ZINC03024493 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.7780 7.6428 1.6332 C 0 0 0 0 0 0 1.8029 7.7238 0.1015 C 0 0 0 0 0 0 3.1072 7.2022 -0.4885 C 0 0 0 0 0 0 4.1081 8.1331 -0.8395 C 0 0 0 0 0 0 5.3256 7.6995 -1.3946 C 0 0 0 0 0 0 5.5528 6.3272 -1.5976 C 0 0 0 0 0 0 4.5642 5.3893 -1.2469 C 0 0 0 0 0 0 3.3306 5.8160 -0.6972 C 0 0 0 0 0 0 2.3156 4.9056 -0.2955 N 0 0 0 0 0 0 2.0846 3.6427 -0.6948 C 0 0 0 0 0 0 2.7637 3.0196 -1.5070 O 0 0 0 0 0 0 0.8734 3.0211 -0.0663 C 0 0 0 0 0 0 -0.3433 3.7414 -0.0320 C 0 0 0 0 0 0 -1.4917 3.1621 0.5361 C 0 0 0 0 0 0 -1.4528 1.8593 1.0663 C 0 0 0 0 0 0 -0.2451 1.1342 1.0278 C 0 0 0 0 0 0 0.9136 1.7075 0.4635 C 0 0 0 0 0 0 2.0597 0.9874 0.4627 F 0 0 0 0 0 0 -3.0161 4.0999 0.5375 S 0 0 0 0 0 0 -4.1114 3.2371 1.0001 O 0 0 0 0 0 0 -2.7599 5.4085 1.1523 O 0 0 0 0 0 0 -3.2782 4.3918 -1.1280 N 0 0 1 0 0 0 -3.6558 3.2534 -1.9683 C 0 0 0 0 0 0 -3.6134 3.6387 -3.4528 C 0 0 0 0 0 0 -3.9640 2.4659 -4.3476 C 0 0 0 0 0 0 -2.9454 1.6509 -4.8758 C 0 0 0 0 0 0 -3.2721 0.5587 -5.6993 C 0 0 0 0 0 0 -4.6242 0.2643 -6.0058 C 0 0 0 0 0 0 -5.6508 1.0800 -5.4752 C 0 0 0 0 0 0 -5.3109 2.1794 -4.6469 C 0 0 0 0 0 0 -6.9484 0.7456 -5.8044 O 0 0 0 0 0 0 -8.0067 1.5327 -5.2806 C 0 0 0 0 0 0 -5.0128 -0.7911 -6.8052 O 0 0 0 0 0 0 -4.0088 -1.6287 -7.3572 C 0 0 0 0 0 0 2.5851 8.2341 2.0673 H 0 0 0 0 0 0 0.8371 8.0277 2.0278 H 0 0 0 0 0 0 1.8923 6.6185 1.9875 H 0 0 0 0 0 0 1.6620 8.7610 -0.2055 H 0 0 0 0 0 0 0.9578 7.1815 -0.3239 H 0 0 0 0 0 0 3.9468 9.1901 -0.6840 H 0 0 0 0 0 0 6.0865 8.4189 -1.6613 H 0 0 0 0 0 0 6.4890 5.9893 -2.0177 H 0 0 0 0 0 0 4.7816 4.3426 -1.3994 H 0 0 0 0 0 0 1.6415 5.2798 0.3509 H 0 0 0 0 0 0 -0.4202 4.7340 -0.4525 H 0 0 0 0 0 0 -2.3445 1.4241 1.4943 H 0 0 0 0 0 0 -0.2001 0.1335 1.4324 H 0 0 0 0 0 0 -3.9406 5.1615 -1.2105 H 0 0 0 0 0 0 -2.9743 2.4221 -1.7822 H 0 0 0 0 0 0 -4.6535 2.9127 -1.6849 H 0 0 0 0 0 0 -4.3052 4.4576 -3.6547 H 0 0 0 0 0 0 -2.6202 4.0048 -3.7180 H 0 0 0 0 0 0 -1.9080 1.8566 -4.6530 H 0 0 0 0 0 0 -2.4629 -0.0414 -6.0849 H 0 0 0 0 0 0 -6.0736 2.8167 -4.2279 H 0 0 0 0 0 0 -8.9580 1.1323 -5.6308 H 0 0 0 0 0 0 -8.0205 1.5077 -4.1902 H 0 0 0 0 0 0 -7.9401 2.5671 -5.6202 H 0 0 0 0 0 0 -3.3368 -1.0693 -8.0093 H 0 0 0 0 0 0 -3.4295 -2.1243 -6.5771 H 0 0 0 0 0 0 -4.4809 -2.4048 -7.9594 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 38 1 0 0 0 2 39 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 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 19 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 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 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 51 1 0 0 0 24 52 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC03024493 > 4.7618 > 8.07475e-05 > 1 > 22_R_19_23_48 $$$$ ZINC03024599 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -2.7761 -0.9471 0.5898 C 0 0 0 0 0 0 -1.6190 -0.2115 0.2187 O 0 0 0 0 0 0 -1.7711 0.8500 -0.6524 C 0 0 0 0 0 0 -3.0147 1.2523 -1.2003 C 0 0 0 0 0 0 -3.0846 2.3478 -2.0813 C 0 0 0 0 0 0 -1.9171 3.0535 -2.4221 C 0 0 0 0 0 0 -0.6766 2.6640 -1.8849 C 0 0 0 0 0 0 -0.6000 1.5590 -1.0033 C 0 0 0 0 0 0 0.5988 1.0928 -0.4047 N 0 0 0 0 0 0 1.8789 1.4240 -0.6385 C 0 0 0 0 0 0 2.2563 2.2698 -1.4456 O 0 0 0 0 0 0 2.8678 0.6519 0.1834 C 0 0 0 0 0 0 2.7487 -0.7542 0.2832 C 0 0 0 0 0 0 3.6890 -1.4925 1.0249 C 0 0 0 0 0 0 4.7615 -0.8484 1.6686 C 0 0 0 0 0 0 4.8860 0.5517 1.5711 C 0 0 0 0 0 0 3.9482 1.3012 0.8310 C 0 0 0 0 0 0 4.0932 2.6458 0.7733 F 0 0 0 0 0 0 3.5372 -3.2757 1.0919 S 0 0 0 0 0 0 4.8090 -3.8463 1.5556 O 0 0 0 0 0 0 2.2652 -3.6171 1.7405 O 0 0 0 0 0 0 3.3706 -3.7044 -0.5569 N 0 0 1 0 0 0 4.5450 -3.5639 -1.4202 C 0 0 0 0 0 0 4.1465 -3.6810 -2.8971 C 0 0 0 0 0 0 5.3372 -3.4940 -3.8171 C 0 0 0 0 0 0 5.6412 -2.2183 -4.3279 C 0 0 0 0 0 0 6.7501 -2.0440 -5.1750 C 0 0 0 0 0 0 7.5732 -3.1441 -5.5230 C 0 0 0 0 0 0 7.2719 -4.4274 -5.0099 C 0 0 0 0 0 0 6.1512 -4.5928 -4.1574 C 0 0 0 0 0 0 8.1080 -5.4610 -5.3798 O 0 0 0 0 0 0 7.8478 -6.7602 -4.8718 C 0 0 0 0 0 0 8.6748 -3.0418 -6.3475 O 0 0 0 0 0 0 9.0075 -1.7685 -6.8789 C 0 0 0 0 0 0 -3.5023 -0.3160 1.1039 H 0 0 0 0 0 0 -3.2488 -1.4114 -0.2768 H 0 0 0 0 0 0 -2.4907 -1.7452 1.2752 H 0 0 0 0 0 0 -3.9322 0.7379 -0.9605 H 0 0 0 0 0 0 -4.0364 2.6493 -2.4945 H 0 0 0 0 0 0 -1.9701 3.8974 -3.0950 H 0 0 0 0 0 0 0.1977 3.2334 -2.1613 H 0 0 0 0 0 0 0.4453 0.3702 0.2821 H 0 0 0 0 0 0 1.9527 -1.2856 -0.2192 H 0 0 0 0 0 0 5.4815 -1.4294 2.2270 H 0 0 0 0 0 0 5.7037 1.0590 2.0623 H 0 0 0 0 0 0 2.9744 -4.6421 -0.5991 H 0 0 0 0 0 0 5.0148 -2.5958 -1.2403 H 0 0 0 0 0 0 5.2808 -4.3248 -1.1534 H 0 0 0 0 0 0 3.6942 -4.6539 -3.0945 H 0 0 0 0 0 0 3.3878 -2.9357 -3.1418 H 0 0 0 0 0 0 5.0277 -1.3656 -4.0733 H 0 0 0 0 0 0 6.9493 -1.0508 -5.5461 H 0 0 0 0 0 0 5.8995 -5.5597 -3.7508 H 0 0 0 0 0 0 6.8720 -7.1261 -5.1936 H 0 0 0 0 0 0 8.5999 -7.4509 -5.2528 H 0 0 0 0 0 0 7.9035 -6.7812 -3.7827 H 0 0 0 0 0 0 8.2051 -1.3754 -7.5046 H 0 0 0 0 0 0 9.2353 -1.0532 -6.0876 H 0 0 0 0 0 0 9.8958 -1.8619 -7.5035 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 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 19 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 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 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 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 33 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 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC03024599 > 0.238045 > 9.52326e-05 > 1 > 22_R_19_23_46 $$$$ ZINC03025365 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 3.1103 -1.6354 16.0921 C 0 0 0 0 0 0 3.2382 -0.3847 15.2003 C 0 0 0 0 0 0 4.6091 0.2625 15.4940 C 0 0 0 0 0 0 2.1474 0.6336 15.5868 C 0 0 0 0 0 0 3.0675 -0.7863 13.7235 C 0 0 0 0 0 0 1.8573 -1.3925 13.3046 C 0 0 0 0 0 0 1.6645 -1.7748 11.9626 C 0 0 0 0 0 0 2.6871 -1.5563 11.0239 C 0 0 0 0 0 0 3.8957 -0.9532 11.4144 C 0 0 0 0 0 0 4.0848 -0.5720 12.7580 C 0 0 0 0 0 0 2.4193 -2.0138 9.3138 S 0 0 0 0 0 0 2.0600 -3.4362 9.2498 O 0 0 0 0 0 0 3.5121 -1.4714 8.4932 O 0 0 0 0 0 0 1.0077 -1.1372 8.9069 N 0 0 1 0 0 0 1.0924 0.3173 8.8326 C 0 0 0 0 0 0 0.6150 0.8153 7.4857 C 0 0 0 0 0 0 -0.6439 1.4352 7.3545 C 0 0 0 0 0 0 -1.0810 1.8824 6.0921 C 0 0 0 0 0 0 -0.2739 1.7022 4.9476 C 0 0 0 0 0 0 0.9932 1.0883 5.0879 C 0 0 0 0 0 0 1.4309 0.6410 6.3499 C 0 0 0 0 0 0 -0.7535 2.1980 3.6138 C 0 0 0 0 0 0 -1.4908 3.1767 3.5220 O 0 0 0 0 0 0 -0.3812 1.4639 2.5599 N 0 0 0 0 0 0 -0.7742 1.7562 1.1879 C 0 0 0 0 0 0 -0.1562 0.7467 0.2104 C 0 0 0 0 0 0 -0.5520 1.0314 -1.2253 C 0 0 0 0 0 0 -1.7122 0.4423 -1.7709 C 0 0 0 0 0 0 -2.0819 0.7108 -3.1031 C 0 0 0 0 0 0 -1.2942 1.5692 -3.8941 C 0 0 0 0 0 0 -0.1364 2.1599 -3.3521 C 0 0 0 0 0 0 0.2343 1.8921 -2.0200 C 0 0 0 0 0 0 3.8586 -2.3839 15.8284 H 0 0 0 0 0 0 3.2500 -1.3903 17.1455 H 0 0 0 0 0 0 2.1324 -2.1081 16.0025 H 0 0 0 0 0 0 4.7570 1.1756 14.9163 H 0 0 0 0 0 0 4.7004 0.5357 16.5459 H 0 0 0 0 0 0 5.4324 -0.4176 15.2719 H 0 0 0 0 0 0 1.1435 0.2219 15.4840 H 0 0 0 0 0 0 2.2537 0.9574 16.6227 H 0 0 0 0 0 0 2.2007 1.5237 14.9588 H 0 0 0 0 0 0 1.0624 -1.5716 14.0133 H 0 0 0 0 0 0 0.7413 -2.2363 11.6431 H 0 0 0 0 0 0 4.6724 -0.7867 10.6820 H 0 0 0 0 0 0 5.0267 -0.1153 13.0197 H 0 0 0 0 0 0 0.6279 -1.5178 8.0424 H 0 0 0 0 0 0 2.1191 0.6516 8.9931 H 0 0 0 0 0 0 0.4956 0.7512 9.6357 H 0 0 0 0 0 0 -1.2794 1.5726 8.2176 H 0 0 0 0 0 0 -2.0438 2.3659 5.9976 H 0 0 0 0 0 0 1.6452 0.9655 4.2354 H 0 0 0 0 0 0 2.3988 0.1674 6.4486 H 0 0 0 0 0 0 0.1770 0.6459 2.7421 H 0 0 0 0 0 0 -0.4606 2.7697 0.9303 H 0 0 0 0 0 0 -1.8631 1.7351 1.1129 H 0 0 0 0 0 0 -0.4665 -0.2672 0.4671 H 0 0 0 0 0 0 0.9320 0.7648 0.2858 H 0 0 0 0 0 0 -2.3248 -0.2155 -1.1710 H 0 0 0 0 0 0 -2.9712 0.2591 -3.5183 H 0 0 0 0 0 0 -1.5787 1.7757 -4.9158 H 0 0 0 0 0 0 0.4670 2.8201 -3.9583 H 0 0 0 0 0 0 1.1229 2.3525 -1.6122 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 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 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 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 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 M END > ZINC03025365 > -19.8687 > 0.000105286 > 1 > 14_R_11_15_46 $$$$ ZINC03028087 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 3.6520 -9.7256 2.2377 C 0 0 0 0 0 0 3.7505 -8.3844 1.7832 O 0 0 0 0 0 0 4.7643 -8.0601 0.9066 C 0 0 0 0 0 0 5.7307 -8.9867 0.4394 C 0 0 0 0 0 0 6.7383 -8.5790 -0.4558 C 0 0 0 0 0 0 6.7938 -7.2441 -0.8947 C 0 0 0 0 0 0 5.8375 -6.3201 -0.4340 C 0 0 0 0 0 0 4.8239 -6.7200 0.4628 C 0 0 0 0 0 0 3.8744 -5.8335 0.9328 O 0 0 0 0 0 0 3.8420 -4.5171 0.4964 C 0 0 0 0 0 0 2.8338 -3.9086 1.0366 N 0 0 0 0 0 0 2.4353 -2.6480 0.7452 N 0 0 0 0 0 0 1.4498 -2.0086 1.3893 C 0 0 0 0 0 0 0.8615 -2.4752 2.3641 O 0 0 0 0 0 0 1.0320 -0.6879 0.8082 C 0 0 0 0 0 0 -0.3115 -0.2659 0.9280 C 0 0 0 0 0 0 -0.7228 0.9741 0.4001 C 0 0 0 0 0 0 0.2110 1.8063 -0.2461 C 0 0 0 0 0 0 1.5538 1.4015 -0.3557 C 0 0 0 0 0 0 1.9653 0.1654 0.1746 C 0 0 0 0 0 0 2.4533 2.2034 -0.9703 F 0 0 0 0 0 0 4.9146 -4.0541 -0.4327 C 0 0 0 0 0 0 5.8480 -4.9284 -0.8602 C 0 0 0 0 0 0 4.9352 -2.6561 -0.8588 C 0 0 0 0 0 0 3.9887 -2.0131 -1.3081 O 0 0 0 0 0 0 6.1593 -2.1200 -0.7550 N 0 0 0 0 0 0 6.5249 -0.7596 -1.1364 C 0 0 0 0 0 0 6.3685 0.2163 0.0404 C 0 0 0 0 0 0 6.8843 1.6008 -0.3022 C 0 0 0 0 0 0 8.2305 1.9314 -0.0587 C 0 0 0 0 0 0 8.7140 3.2101 -0.3883 C 0 0 0 0 0 0 7.8566 4.1790 -0.9666 C 0 0 0 0 0 0 6.5020 3.8523 -1.2089 C 0 0 0 0 0 0 6.0245 2.5594 -0.8748 C 0 0 0 0 0 0 5.7148 4.8342 -1.7744 O 0 0 0 0 0 0 4.3227 4.5913 -1.9064 C 0 0 0 0 0 0 8.2672 5.4496 -1.3149 O 0 0 0 0 0 0 9.6155 5.8178 -1.0701 C 0 0 0 0 0 0 4.5428 -10.0258 2.7910 H 0 0 0 0 0 0 2.8005 -9.8138 2.9124 H 0 0 0 0 0 0 3.4887 -10.4166 1.4096 H 0 0 0 0 0 0 5.7204 -10.0190 0.7535 H 0 0 0 0 0 0 7.4688 -9.2937 -0.8067 H 0 0 0 0 0 0 7.5672 -6.9371 -1.5840 H 0 0 0 0 0 0 2.8667 -2.2297 -0.0797 H 0 0 0 0 0 0 -1.0308 -0.9012 1.4278 H 0 0 0 0 0 0 -1.7531 1.2857 0.4926 H 0 0 0 0 0 0 -0.0975 2.7575 -0.6538 H 0 0 0 0 0 0 3.0037 -0.1119 0.0884 H 0 0 0 0 0 0 6.6254 -4.6267 -1.5479 H 0 0 0 0 0 0 6.8907 -2.7090 -0.3868 H 0 0 0 0 0 0 7.5631 -0.7721 -1.4696 H 0 0 0 0 0 0 5.9336 -0.4226 -1.9907 H 0 0 0 0 0 0 5.3215 0.2882 0.3363 H 0 0 0 0 0 0 6.9071 -0.1531 0.9142 H 0 0 0 0 0 0 8.9011 1.2068 0.3801 H 0 0 0 0 0 0 9.7517 3.4243 -0.1874 H 0 0 0 0 0 0 4.9976 2.2817 -1.0563 H 0 0 0 0 0 0 3.8415 5.4767 -2.3212 H 0 0 0 0 0 0 4.1232 3.7610 -2.5849 H 0 0 0 0 0 0 3.8623 4.3902 -0.9383 H 0 0 0 0 0 0 9.7702 6.8468 -1.3941 H 0 0 0 0 0 0 9.8560 5.7675 -0.0073 H 0 0 0 0 0 0 10.3085 5.1886 -1.6301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 23 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 22 1 0 0 0 11 12 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 21 1 0 0 0 20 49 1 0 0 0 22 23 2 0 0 0 22 24 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 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC03028087 > 25.3665 > 0.000107777 > 1 $$$$ ZINC03028127 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 4.8934 -8.6346 2.9919 C 0 0 0 0 0 0 5.9458 -8.2916 1.9363 C 0 0 0 0 0 0 5.6711 -6.9890 1.4439 O 0 0 0 0 0 0 6.4930 -6.4623 0.4699 C 0 0 0 0 0 0 7.6135 -7.1419 -0.0719 C 0 0 0 0 0 0 8.4060 -6.5355 -1.0654 C 0 0 0 0 0 0 8.0911 -5.2459 -1.5292 C 0 0 0 0 0 0 6.9802 -4.5666 -0.9953 C 0 0 0 0 0 0 6.1797 -5.1670 0.0009 C 0 0 0 0 0 0 5.0832 -4.5244 0.5437 O 0 0 0 0 0 0 4.7321 -3.2436 0.1431 C 0 0 0 0 0 0 3.7122 -2.8327 0.8299 N 0 0 0 0 0 0 3.0852 -1.6439 0.6511 N 0 0 0 0 0 0 2.2318 -1.0981 1.5251 C 0 0 0 0 0 0 1.9337 -1.6155 2.6018 O 0 0 0 0 0 0 1.6710 0.2114 1.1347 C 0 0 0 0 0 0 0.8127 1.0424 1.8021 C 0 0 0 0 0 0 0.6142 2.1806 0.9711 C 0 0 0 0 0 0 1.3656 1.9627 -0.1482 C 0 0 0 0 0 0 2.0146 0.7688 -0.0652 O 0 0 0 0 0 0 5.5497 -2.5873 -0.9179 C 0 0 0 0 0 0 6.6128 -3.2298 -1.4395 C 0 0 0 0 0 0 5.1817 -1.2465 -1.3581 C 0 0 0 0 0 0 4.0685 -0.8928 -1.7416 O 0 0 0 0 0 0 6.2189 -0.3977 -1.3339 N 0 0 0 0 0 0 6.1452 1.0053 -1.7294 C 0 0 0 0 0 0 5.4841 1.8713 -0.6424 C 0 0 0 0 0 0 5.3554 3.3205 -1.0693 C 0 0 0 0 0 0 4.3540 3.6927 -1.9849 C 0 0 0 0 0 0 4.2293 5.0340 -2.3880 C 0 0 0 0 0 0 5.1059 6.0245 -1.8789 C 0 0 0 0 0 0 6.1127 5.6547 -0.9565 C 0 0 0 0 0 0 6.2309 4.2990 -0.5578 C 0 0 0 0 0 0 6.9370 6.6601 -0.4943 O 0 0 0 0 0 0 7.9218 6.3385 0.4755 C 0 0 0 0 0 0 5.0393 7.3566 -2.2328 O 0 0 0 0 0 0 4.0323 7.7658 -3.1452 C 0 0 0 0 0 0 5.0605 -9.6298 3.4035 H 0 0 0 0 0 0 4.9209 -7.9207 3.8154 H 0 0 0 0 0 0 3.8909 -8.6113 2.5640 H 0 0 0 0 0 0 5.9051 -9.0221 1.1269 H 0 0 0 0 0 0 6.9400 -8.3284 2.3842 H 0 0 0 0 0 0 7.8864 -8.1322 0.2584 H 0 0 0 0 0 0 9.2569 -7.0628 -1.4723 H 0 0 0 0 0 0 8.7013 -4.7855 -2.2928 H 0 0 0 0 0 0 3.2784 -1.1594 -0.2260 H 0 0 0 0 0 0 0.3877 0.8419 2.7753 H 0 0 0 0 0 0 0.0001 3.0476 1.1677 H 0 0 0 0 0 0 1.5437 2.5245 -1.0538 H 0 0 0 0 0 0 7.2121 -2.7788 -2.2178 H 0 0 0 0 0 0 7.1076 -0.7507 -1.0132 H 0 0 0 0 0 0 7.1535 1.3676 -1.9313 H 0 0 0 0 0 0 5.5933 1.0894 -2.6679 H 0 0 0 0 0 0 4.4864 1.4978 -0.4121 H 0 0 0 0 0 0 6.0513 1.8104 0.2871 H 0 0 0 0 0 0 3.6797 2.9480 -2.3841 H 0 0 0 0 0 0 3.4503 5.2782 -3.0929 H 0 0 0 0 0 0 6.9904 3.9901 0.1427 H 0 0 0 0 0 0 8.4623 7.2440 0.7510 H 0 0 0 0 0 0 7.4713 5.9350 1.3833 H 0 0 0 0 0 0 8.6498 5.6273 0.0833 H 0 0 0 0 0 0 4.1142 8.8399 -3.3111 H 0 0 0 0 0 0 4.1464 7.2738 -4.1120 H 0 0 0 0 0 0 3.0340 7.5686 -2.7523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 22 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 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 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 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 21 22 2 0 0 0 21 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03028127 > 33.6012 > 9.17342e-05 > 1 $$$$ ZINC03028130 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 2.2990 -9.9891 2.5958 C 0 0 0 0 0 0 3.5347 -9.8604 1.7037 C 0 0 0 0 0 0 3.6564 -8.5026 1.3087 O 0 0 0 0 0 0 4.7028 -8.1439 0.4852 C 0 0 0 0 0 0 5.6856 -9.0510 0.0139 C 0 0 0 0 0 0 6.7258 -8.6063 -0.8246 C 0 0 0 0 0 0 6.7979 -7.2536 -1.2021 C 0 0 0 0 0 0 5.8254 -6.3488 -0.7370 C 0 0 0 0 0 0 4.7792 -6.7860 0.1033 C 0 0 0 0 0 0 3.8130 -5.9195 0.5764 O 0 0 0 0 0 0 3.7968 -4.5852 0.1975 C 0 0 0 0 0 0 2.7692 -3.9996 0.7263 N 0 0 0 0 0 0 2.3816 -2.7268 0.4763 N 0 0 0 0 0 0 1.3725 -2.1151 1.1106 C 0 0 0 0 0 0 0.7478 -2.6237 2.0409 O 0 0 0 0 0 0 0.9767 -0.7694 0.5734 C 0 0 0 0 0 0 -0.3705 -0.3511 0.6611 C 0 0 0 0 0 0 -0.7618 0.9117 0.1736 C 0 0 0 0 0 0 0.1955 1.7704 -0.3993 C 0 0 0 0 0 0 1.5416 1.3688 -0.4761 C 0 0 0 0 0 0 1.9330 0.1097 0.0139 C 0 0 0 0 0 0 2.4635 2.1958 -1.0202 F 0 0 0 0 0 0 4.9031 -4.0836 -0.6699 C 0 0 0 0 0 0 5.8516 -4.9398 -1.1007 C 0 0 0 0 0 0 4.9395 -2.6681 -1.0327 C 0 0 0 0 0 0 4.0103 -2.0041 -1.4876 O 0 0 0 0 0 0 6.1591 -2.1393 -0.8604 N 0 0 0 0 0 0 6.5387 -0.7640 -1.1676 C 0 0 0 0 0 0 6.3388 0.1593 0.0446 C 0 0 0 0 0 0 6.8669 1.5566 -0.2172 C 0 0 0 0 0 0 8.2032 1.8738 0.0901 C 0 0 0 0 0 0 8.6987 3.1651 -0.1647 C 0 0 0 0 0 0 7.8633 4.1601 -0.7306 C 0 0 0 0 0 0 6.5184 3.8467 -1.0368 C 0 0 0 0 0 0 6.0289 2.5411 -0.7781 C 0 0 0 0 0 0 5.7526 4.8540 -1.5869 O 0 0 0 0 0 0 4.3664 4.6195 -1.7807 C 0 0 0 0 0 0 8.2865 5.4441 -1.0070 O 0 0 0 0 0 0 9.6249 5.7988 -0.6968 C 0 0 0 0 0 0 2.1602 -11.0179 2.9276 H 0 0 0 0 0 0 2.3905 -9.3594 3.4811 H 0 0 0 0 0 0 1.3993 -9.6836 2.0612 H 0 0 0 0 0 0 3.4245 -10.5039 0.8295 H 0 0 0 0 0 0 4.4204 -10.1780 2.2560 H 0 0 0 0 0 0 5.6634 -10.0961 0.2818 H 0 0 0 0 0 0 7.4686 -9.3063 -1.1793 H 0 0 0 0 0 0 7.5963 -6.9180 -1.8482 H 0 0 0 0 0 0 2.8437 -2.2731 -0.3125 H 0 0 0 0 0 0 -1.1081 -1.0069 1.1047 H 0 0 0 0 0 0 -1.7949 1.2205 0.2410 H 0 0 0 0 0 0 -0.0975 2.7392 -0.7757 H 0 0 0 0 0 0 2.9740 -0.1650 -0.0453 H 0 0 0 0 0 0 6.6541 -4.6094 -1.7451 H 0 0 0 0 0 0 6.8763 -2.7453 -0.4921 H 0 0 0 0 0 0 7.5885 -0.7636 -1.4623 H 0 0 0 0 0 0 5.9795 -0.3887 -2.0275 H 0 0 0 0 0 0 5.2815 0.2197 0.3044 H 0 0 0 0 0 0 6.8445 -0.2492 0.9205 H 0 0 0 0 0 0 8.8571 1.1294 0.5207 H 0 0 0 0 0 0 9.7283 3.3685 0.0836 H 0 0 0 0 0 0 5.0093 2.2735 -1.0093 H 0 0 0 0 0 0 3.9008 5.5232 -2.1733 H 0 0 0 0 0 0 4.1920 3.8204 -2.5022 H 0 0 0 0 0 0 3.8706 4.3766 -0.8400 H 0 0 0 0 0 0 9.7915 6.8409 -0.9690 H 0 0 0 0 0 0 9.8261 5.7012 0.3708 H 0 0 0 0 0 0 10.3380 5.1938 -1.2583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 24 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 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 48 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03028130 > 23.2688 > 7.32058e-05 > 1 $$$$ ZINC03028137 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 10.6913 3.5314 -3.3469 C 0 0 0 0 0 0 11.2111 2.3348 -2.5486 C 0 0 0 0 0 0 10.1043 1.7078 -1.9192 O 0 0 0 0 0 0 10.3307 0.5978 -1.1328 C 0 0 0 0 0 0 11.6118 0.0293 -0.9175 C 0 0 0 0 0 0 11.7618 -1.1075 -0.1002 C 0 0 0 0 0 0 10.6373 -1.6902 0.5109 C 0 0 0 0 0 0 9.3632 -1.1306 0.3010 C 0 0 0 0 0 0 9.2033 0.0100 -0.5169 C 0 0 0 0 0 0 7.9650 0.5821 -0.7421 O 0 0 0 0 0 0 6.8157 0.0444 -0.1815 C 0 0 0 0 0 0 5.7746 0.7101 -0.5760 N 0 0 0 0 0 0 4.5004 0.4850 -0.1632 N 0 0 0 0 0 0 3.4145 0.9652 -0.7869 C 0 0 0 0 0 0 3.4803 1.6526 -1.8057 O 0 0 0 0 0 0 2.0901 0.6649 -0.1949 C 0 0 0 0 0 0 0.8693 1.2362 -0.4489 C 0 0 0 0 0 0 -0.1954 0.6550 0.3034 C 0 0 0 0 0 0 0.2245 -0.3639 1.1185 C 0 0 0 0 0 0 1.9416 -0.6255 0.9791 S 0 0 0 0 0 0 6.9558 -1.1502 0.6989 C 0 0 0 0 0 0 8.1678 -1.6967 0.9097 C 0 0 0 0 0 0 5.7529 -1.7120 1.2935 C 0 0 0 0 0 0 4.9525 -1.0997 1.9961 O 0 0 0 0 0 0 5.5888 -3.0051 0.9826 N 0 0 0 0 0 0 4.3874 -3.7832 1.2721 C 0 0 0 0 0 0 3.5574 -3.9805 -0.0088 C 0 0 0 0 0 0 2.2070 -4.6297 0.2441 C 0 0 0 0 0 0 2.1188 -5.8745 0.8967 C 0 0 0 0 0 0 0.8619 -6.4576 1.1398 C 0 0 0 0 0 0 -0.3282 -5.8102 0.7234 C 0 0 0 0 0 0 -0.2435 -4.5713 0.0475 C 0 0 0 0 0 0 1.0267 -3.9875 -0.1829 C 0 0 0 0 0 0 -1.4286 -3.9861 -0.3473 O 0 0 0 0 0 0 -1.3716 -2.9286 -1.2931 C 0 0 0 0 0 0 -1.5910 -6.3258 0.9315 O 0 0 0 0 0 0 -1.7132 -7.5659 1.6105 C 0 0 0 0 0 0 9.9743 3.2126 -4.1038 H 0 0 0 0 0 0 10.1906 4.2468 -2.6941 H 0 0 0 0 0 0 11.5061 4.0497 -3.8522 H 0 0 0 0 0 0 11.9312 2.6759 -1.8033 H 0 0 0 0 0 0 11.7141 1.6368 -3.2197 H 0 0 0 0 0 0 12.4978 0.4481 -1.3690 H 0 0 0 0 0 0 12.7429 -1.5316 0.0581 H 0 0 0 0 0 0 10.7577 -2.5612 1.1387 H 0 0 0 0 0 0 4.4040 -0.0659 0.6894 H 0 0 0 0 0 0 0.7177 2.0458 -1.1487 H 0 0 0 0 0 0 -1.2164 0.9986 0.2161 H 0 0 0 0 0 0 -0.3627 -0.9797 1.7868 H 0 0 0 0 0 0 8.2880 -2.5591 1.5501 H 0 0 0 0 0 0 6.3040 -3.4402 0.4200 H 0 0 0 0 0 0 4.6855 -4.7445 1.6901 H 0 0 0 0 0 0 3.7767 -3.2958 2.0353 H 0 0 0 0 0 0 3.4021 -3.0152 -0.4936 H 0 0 0 0 0 0 4.1062 -4.5948 -0.7236 H 0 0 0 0 0 0 3.0110 -6.3902 1.2200 H 0 0 0 0 0 0 0.8371 -7.4080 1.6491 H 0 0 0 0 0 0 1.1101 -3.0352 -0.6834 H 0 0 0 0 0 0 -2.3833 -2.6754 -1.6094 H 0 0 0 0 0 0 -0.9290 -2.0307 -0.8635 H 0 0 0 0 0 0 -0.8101 -3.2163 -2.1830 H 0 0 0 0 0 0 -1.2210 -8.3705 1.0626 H 0 0 0 0 0 0 -1.3041 -7.5099 2.6201 H 0 0 0 0 0 0 -2.7684 -7.8244 1.6969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 22 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 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 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 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 21 22 2 0 0 0 21 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03028137 > 33.4764 > 5.81003e-05 > 1 $$$$ ZINC03050241 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -11.7822 4.3101 -0.0524 C 0 0 0 0 0 0 -10.3166 4.5389 0.2553 C 0 0 0 0 0 0 -9.7551 4.0211 1.4425 C 0 0 0 0 0 0 -8.3929 4.2381 1.7312 C 0 0 0 0 0 0 -7.5993 4.9766 0.8335 C 0 0 0 0 0 0 -8.1513 5.4951 -0.3537 C 0 0 0 0 0 0 -9.5138 5.2771 -0.6411 C 0 0 0 0 0 0 -5.8625 5.2172 1.1969 S 0 0 0 0 0 0 -5.7331 5.8396 2.5207 O 0 0 0 0 0 0 -5.1999 5.7971 0.0195 O 0 0 0 0 0 0 -5.2860 3.6143 1.3548 N 0 0 1 0 0 0 -5.2440 2.7715 0.1648 C 0 0 0 0 0 0 -3.8600 2.1932 -0.0360 C 0 0 0 0 0 0 -3.6001 0.8377 0.2487 C 0 0 0 0 0 0 -2.3040 0.3158 0.0688 C 0 0 0 0 0 0 -1.2528 1.1436 -0.3822 C 0 0 0 0 0 0 -1.5227 2.5013 -0.6754 C 0 0 0 0 0 0 -2.8184 3.0238 -0.4959 C 0 0 0 0 0 0 0.1181 0.5635 -0.5802 C 0 0 0 0 0 0 0.2762 -0.6156 -0.8891 O 0 0 0 0 0 0 1.1368 1.3938 -0.3305 N 0 0 0 0 0 0 2.5387 1.0124 -0.4292 C 0 0 0 0 0 0 3.4555 2.2015 -0.1115 C 0 0 0 0 0 0 4.9439 1.8298 -0.2045 C 0 0 0 0 0 0 5.8101 2.9635 0.1194 N 0 0 0 0 0 0 6.1908 3.7599 -1.0464 C 0 0 0 0 0 0 6.2342 3.2616 1.3794 C 0 0 0 0 0 0 5.6894 2.6104 2.5144 C 0 0 0 0 0 0 6.1305 2.9235 3.8149 C 0 0 0 0 0 0 7.1282 3.8950 4.0080 C 0 0 0 0 0 0 7.6823 4.5513 2.8950 C 0 0 0 0 0 0 7.2393 4.2373 1.5953 C 0 0 0 0 0 0 -12.3845 5.1182 0.3635 H 0 0 0 0 0 0 -11.9542 4.2727 -1.1286 H 0 0 0 0 0 0 -12.1288 3.3687 0.3751 H 0 0 0 0 0 0 -10.3644 3.4587 2.1357 H 0 0 0 0 0 0 -7.9473 3.8479 2.6349 H 0 0 0 0 0 0 -7.5286 6.0574 -1.0345 H 0 0 0 0 0 0 -9.9380 5.6798 -1.5500 H 0 0 0 0 0 0 -4.3749 3.6392 1.8087 H 0 0 0 0 0 0 -5.5222 3.3442 -0.7219 H 0 0 0 0 0 0 -5.9825 1.9753 0.2646 H 0 0 0 0 0 0 -4.3900 0.1915 0.6041 H 0 0 0 0 0 0 -2.1113 -0.7273 0.2798 H 0 0 0 0 0 0 -0.7450 3.1505 -1.0506 H 0 0 0 0 0 0 -3.0159 4.0645 -0.7172 H 0 0 0 0 0 0 0.9095 2.3273 -0.0280 H 0 0 0 0 0 0 2.7353 0.1892 0.2605 H 0 0 0 0 0 0 2.7405 0.6382 -1.4348 H 0 0 0 0 0 0 3.2468 3.0194 -0.8023 H 0 0 0 0 0 0 3.2325 2.5780 0.8873 H 0 0 0 0 0 0 5.1706 0.9859 0.4482 H 0 0 0 0 0 0 5.1689 1.4709 -1.2102 H 0 0 0 0 0 0 6.0360 4.8226 -0.8547 H 0 0 0 0 0 0 7.2422 3.6020 -1.2897 H 0 0 0 0 0 0 5.6026 3.5061 -1.9292 H 0 0 0 0 0 0 4.9177 1.8640 2.4153 H 0 0 0 0 0 0 5.6997 2.4161 4.6655 H 0 0 0 0 0 0 7.4675 4.1353 5.0055 H 0 0 0 0 0 0 8.4509 5.2970 3.0354 H 0 0 0 0 0 0 7.6968 4.7589 0.7693 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 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 13 1 0 0 0 12 41 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 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 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 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 M END > ZINC03050241 > -15.8391 > 7.32665e-05 > 1 > 11_R_8_12_40 $$$$ ZINC03052245 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.4501 1.4493 -3.8696 C 0 0 0 0 0 0 0.2042 1.0232 -2.5506 C 0 0 0 0 0 0 -0.5683 1.5258 -1.3228 C 0 0 0 0 0 0 0.0862 1.0979 -0.0023 C 0 0 0 0 0 0 -0.6911 1.6058 1.2291 C 0 0 0 0 0 0 -0.0653 1.1750 2.5026 N 0 0 0 0 0 0 0.8550 1.9999 3.0746 C 0 0 0 0 0 0 1.2384 3.0592 2.5699 O 0 0 0 0 0 0 1.4022 1.5690 4.4032 C 0 0 0 0 0 0 2.3232 2.3655 5.1162 C 0 0 0 0 0 0 2.8127 1.9321 6.3640 C 0 0 0 0 0 0 2.3925 0.6931 6.9025 C 0 0 0 0 0 0 1.4592 -0.0883 6.1876 C 0 0 0 0 0 0 0.9656 0.3415 4.9397 C 0 0 0 0 0 0 0.0525 -0.4624 4.2536 N 0 0 0 0 0 0 -0.4204 -0.0697 3.1078 C 0 0 0 0 0 0 -1.5829 -1.0919 2.1347 S 0 0 0 0 0 0 -1.7532 -2.5337 3.2324 C 0 0 0 0 0 0 -2.6853 -3.6141 2.6770 C 0 0 0 0 0 0 -3.2308 -3.4590 1.5832 O 0 0 0 0 0 0 -2.8878 -4.8336 3.5144 C 0 0 0 0 0 0 -2.2575 -4.9989 4.7732 C 0 0 0 0 0 0 -2.4752 -6.1651 5.5334 C 0 0 0 0 0 0 -3.3224 -7.1780 5.0476 C 0 0 0 0 0 0 -3.9535 -7.0251 3.7995 C 0 0 0 0 0 0 -3.7371 -5.8598 3.0384 C 0 0 0 0 0 0 2.8900 0.2162 8.2360 C 0 0 0 0 0 0 2.2014 -0.5017 8.9584 O 0 0 0 0 0 0 4.1405 0.5662 8.5435 N 0 0 0 0 0 0 4.8216 0.1878 9.7686 C 0 0 0 0 0 0 6.1970 0.7721 9.8389 C 0 0 0 0 0 0 7.1943 0.7023 10.7715 C 0 0 0 0 0 0 8.2759 1.4759 10.2657 C 0 0 0 0 0 0 7.8604 1.9628 9.0592 C 0 0 0 0 0 0 6.5954 1.5438 8.7834 O 0 0 0 0 0 0 -1.4643 1.0571 -3.9526 H 0 0 0 0 0 0 -0.5026 2.5354 -3.9520 H 0 0 0 0 0 0 0.1187 1.0796 -4.7232 H 0 0 0 0 0 0 1.2278 1.3994 -2.5196 H 0 0 0 0 0 0 0.2749 -0.0650 -2.5203 H 0 0 0 0 0 0 -1.5919 1.1497 -1.3594 H 0 0 0 0 0 0 -0.6376 2.6141 -1.3577 H 0 0 0 0 0 0 0.1630 0.0105 0.0227 H 0 0 0 0 0 0 1.1086 1.4779 0.0323 H 0 0 0 0 0 0 -0.7366 2.6958 1.1809 H 0 0 0 0 0 0 -1.7434 1.3304 1.1709 H 0 0 0 0 0 0 2.6485 3.3128 4.7084 H 0 0 0 0 0 0 3.5027 2.5649 6.9036 H 0 0 0 0 0 0 1.1228 -1.0274 6.6052 H 0 0 0 0 0 0 -0.7673 -2.9681 3.3968 H 0 0 0 0 0 0 -2.1345 -2.1972 4.1962 H 0 0 0 0 0 0 -1.6006 -4.2452 5.1818 H 0 0 0 0 0 0 -1.9913 -6.2834 6.4926 H 0 0 0 0 0 0 -3.4886 -8.0719 5.6318 H 0 0 0 0 0 0 -4.6049 -7.8015 3.4242 H 0 0 0 0 0 0 -4.2299 -5.7572 2.0808 H 0 0 0 0 0 0 4.6698 1.1159 7.8848 H 0 0 0 0 0 0 4.2352 0.5209 10.6264 H 0 0 0 0 0 0 4.8789 -0.9003 9.8275 H 0 0 0 0 0 0 7.1505 0.1599 11.7050 H 0 0 0 0 0 0 9.2373 1.6542 10.7259 H 0 0 0 0 0 0 8.3154 2.5906 8.3060 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 5 46 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 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 49 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 50 1 0 0 0 18 51 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 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 M END > ZINC03052245 > 0.515784 > 9.0807e-05 > 1 $$$$ ZINC03065319 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.4277 4.5148 -4.0782 C 0 0 0 0 0 0 5.5038 3.2930 -4.0078 C 0 0 0 0 0 0 5.1941 2.7065 -5.3923 C 0 0 0 0 0 0 4.2671 1.4858 -5.3139 C 0 0 0 0 0 0 3.9897 0.9691 -6.6534 N 0 0 2 0 0 0 2.8380 -0.2868 -6.8067 S 0 0 0 0 0 0 3.0994 -1.2368 -5.7167 O 0 0 0 0 0 0 2.8661 -0.7102 -8.2127 O 0 0 0 0 0 0 1.2952 0.5728 -6.4790 C 0 0 0 0 0 0 0.7050 1.3408 -7.4958 C 0 0 0 0 0 0 -0.4958 2.0301 -7.2328 C 0 0 0 0 0 0 -1.1181 1.9626 -5.9699 C 0 0 0 0 0 0 -0.5224 1.1789 -4.9425 C 0 0 0 0 0 0 0.6898 0.4870 -5.2112 C 0 0 0 0 0 0 -1.1743 1.1424 -3.6787 C 0 0 0 0 0 0 -2.3662 1.8800 -3.5174 C 0 0 0 0 0 0 -2.8758 2.6237 -4.5938 C 0 0 0 0 0 0 -2.2537 2.6596 -5.7859 N 0 0 0 0 0 0 -4.1108 3.4111 -4.5122 C 0 0 0 0 0 0 -4.7279 4.1323 -5.5051 C 0 0 0 0 0 0 -5.9228 4.7833 -5.0757 C 0 0 0 0 0 0 -6.2081 4.5532 -3.7553 C 0 0 0 0 0 0 -5.0088 3.5282 -3.0130 S 0 0 0 0 0 0 -0.6688 0.3489 -2.5081 C 0 0 0 0 0 0 -0.2546 -0.8020 -2.6158 O 0 0 0 0 0 0 -0.6984 1.0092 -1.3485 N 0 0 0 0 0 0 -0.2801 0.4546 -0.0732 C 0 0 0 0 0 0 -0.7157 1.3390 1.0804 C 0 0 0 0 0 0 0.2206 1.7527 2.0507 C 0 0 0 0 0 0 -0.1824 2.5794 3.1173 C 0 0 0 0 0 0 -1.5247 2.9973 3.2218 C 0 0 0 0 0 0 -2.4637 2.5794 2.2571 C 0 0 0 0 0 0 -2.0608 1.7530 1.1906 C 0 0 0 0 0 0 -1.9582 3.8826 4.3719 C 0 0 0 0 0 0 5.9797 5.3163 -4.6666 H 0 0 0 0 0 0 6.6283 4.9090 -3.0815 H 0 0 0 0 0 0 7.3861 4.2612 -4.5324 H 0 0 0 0 0 0 4.5732 3.5752 -3.5133 H 0 0 0 0 0 0 5.9658 2.5290 -3.3808 H 0 0 0 0 0 0 6.1275 2.4294 -5.8844 H 0 0 0 0 0 0 4.7314 3.4741 -6.0149 H 0 0 0 0 0 0 3.3274 1.7571 -4.8310 H 0 0 0 0 0 0 4.7176 0.6942 -4.7122 H 0 0 0 0 0 0 4.8359 0.6773 -7.1378 H 0 0 0 0 0 0 1.1806 1.3948 -8.4649 H 0 0 0 0 0 0 -0.9565 2.6248 -8.0061 H 0 0 0 0 0 0 1.1827 -0.1222 -4.4683 H 0 0 0 0 0 0 -2.9021 1.8457 -2.5806 H 0 0 0 0 0 0 -4.3561 4.2072 -6.5169 H 0 0 0 0 0 0 -6.5200 5.3874 -5.7440 H 0 0 0 0 0 0 -7.0436 4.9183 -3.1749 H 0 0 0 0 0 0 -1.0282 1.9613 -1.3640 H 0 0 0 0 0 0 -0.7138 -0.5381 0.0639 H 0 0 0 0 0 0 0.8039 0.3296 -0.0748 H 0 0 0 0 0 0 1.2527 1.4402 1.9825 H 0 0 0 0 0 0 0.5436 2.8897 3.8553 H 0 0 0 0 0 0 -3.4968 2.8872 2.3335 H 0 0 0 0 0 0 -2.7910 1.4315 0.4619 H 0 0 0 0 0 0 -2.2747 3.2717 5.2176 H 0 0 0 0 0 0 -1.1403 4.5252 4.6989 H 0 0 0 0 0 0 -2.7911 4.5225 4.0790 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 45 1 0 0 0 11 12 1 0 0 0 11 46 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 47 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 48 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 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC03065319 > -47.0958 > 8.82001e-05 > 1 > 5_R_6_4_44 $$$$ ZINC03065338 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.5420 4.1518 -3.8890 C 0 0 0 0 0 0 5.5491 2.9835 -3.9106 C 0 0 0 0 0 0 5.2281 2.5076 -5.3344 C 0 0 0 0 0 0 4.2316 1.3404 -5.3474 C 0 0 0 0 0 0 3.9454 0.9288 -6.7213 N 0 0 2 0 0 0 2.7507 -0.2707 -6.9715 S 0 0 0 0 0 0 2.9545 -1.2940 -5.9372 O 0 0 0 0 0 0 2.7920 -0.6103 -8.3999 O 0 0 0 0 0 0 1.2320 0.6220 -6.6187 C 0 0 0 0 0 0 0.6075 1.3565 -7.6400 C 0 0 0 0 0 0 -0.5779 2.0643 -7.3568 C 0 0 0 0 0 0 -1.1508 2.0490 -6.0691 C 0 0 0 0 0 0 -0.5195 1.3014 -5.0361 C 0 0 0 0 0 0 0.6750 0.5880 -5.3265 C 0 0 0 0 0 0 -1.1189 1.3214 -3.7463 C 0 0 0 0 0 0 -2.3008 2.0710 -3.5671 C 0 0 0 0 0 0 -2.8510 2.7724 -4.6522 C 0 0 0 0 0 0 -2.2746 2.7601 -5.8675 N 0 0 0 0 0 0 -4.0804 3.5669 -4.5555 C 0 0 0 0 0 0 -4.7261 4.2606 -5.5497 C 0 0 0 0 0 0 -5.9051 4.9287 -5.1032 C 0 0 0 0 0 0 -6.1498 4.7390 -3.7683 C 0 0 0 0 0 0 -4.9313 3.7314 -3.0335 S 0 0 0 0 0 0 -0.5634 0.5798 -2.5643 C 0 0 0 0 0 0 -0.1620 -0.5779 -2.6370 O 0 0 0 0 0 0 -0.5272 1.2971 -1.4372 N 0 0 0 0 0 0 -0.0220 0.7963 -0.1663 C 0 0 0 0 0 0 -0.1435 1.8612 0.9326 C 0 0 0 0 0 0 0.3819 1.3640 2.2649 C 0 0 0 0 0 0 -0.4777 0.6913 3.1591 C 0 0 0 0 0 0 0.0120 0.2247 4.3945 C 0 0 0 0 0 0 1.3619 0.4281 4.7401 C 0 0 0 0 0 0 2.2227 1.0979 3.8493 C 0 0 0 0 0 0 1.7343 1.5649 2.6136 C 0 0 0 0 0 0 7.4913 3.8732 -4.3479 H 0 0 0 0 0 0 6.1498 5.0147 -4.4283 H 0 0 0 0 0 0 6.7496 4.4675 -2.8661 H 0 0 0 0 0 0 4.6285 3.2859 -3.4094 H 0 0 0 0 0 0 5.9571 2.1546 -3.3304 H 0 0 0 0 0 0 6.1517 2.2092 -5.8325 H 0 0 0 0 0 0 4.8200 3.3398 -5.9107 H 0 0 0 0 0 0 3.3023 1.6343 -4.8582 H 0 0 0 0 0 0 4.6275 0.4869 -4.7939 H 0 0 0 0 0 0 4.7844 0.6414 -7.2208 H 0 0 0 0 0 0 1.0437 1.3706 -8.6289 H 0 0 0 0 0 0 -1.0651 2.6323 -8.1339 H 0 0 0 0 0 0 1.1912 -0.0006 -4.5827 H 0 0 0 0 0 0 -2.7999 2.0744 -2.6096 H 0 0 0 0 0 0 -4.3861 4.3039 -6.5745 H 0 0 0 0 0 0 -6.5212 5.5148 -5.7703 H 0 0 0 0 0 0 -6.9662 5.1238 -3.1736 H 0 0 0 0 0 0 -0.8632 2.2454 -1.4957 H 0 0 0 0 0 0 -0.5773 -0.1006 0.1155 H 0 0 0 0 0 0 1.0207 0.4957 -0.2860 H 0 0 0 0 0 0 0.4056 2.7607 0.6506 H 0 0 0 0 0 0 -1.1852 2.1613 1.0552 H 0 0 0 0 0 0 -1.5144 0.5273 2.9018 H 0 0 0 0 0 0 -0.6479 -0.2911 5.0770 H 0 0 0 0 0 0 1.7373 0.0689 5.6874 H 0 0 0 0 0 0 3.2588 1.2521 4.1139 H 0 0 0 0 0 0 2.4037 2.0750 1.9359 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 45 1 0 0 0 11 12 1 0 0 0 11 46 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 47 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 48 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 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 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 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC03065338 > -37.529 > 0.000126807 > 1 > 5_R_6_4_44 $$$$ ZINC03082568 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 7.3149 -8.5871 1.8470 C 0 0 0 0 0 0 6.1464 -7.6784 1.4619 C 0 0 0 0 0 0 5.3439 -8.3630 0.5113 O 0 0 0 0 0 0 4.2190 -7.7265 0.0267 C 0 0 0 0 0 0 3.8059 -6.4229 0.3982 C 0 0 0 0 0 0 2.6360 -5.8527 -0.1522 C 0 0 0 0 0 0 1.8740 -6.5963 -1.0827 C 0 0 0 0 0 0 2.2783 -7.8911 -1.4573 C 0 0 0 0 0 0 3.4442 -8.4461 -0.9025 C 0 0 0 0 0 0 3.8479 -9.6963 -1.2545 O 0 0 0 0 0 0 2.2399 -4.4964 0.2584 C 0 0 0 0 0 0 1.1809 -3.9243 -0.1919 N 0 0 0 0 0 0 0.9284 -2.6752 0.2623 N 0 0 0 0 0 0 -0.1550 -1.9510 -0.0472 C 0 0 0 0 0 0 -1.0516 -2.3556 -0.7852 O 0 0 0 0 0 0 -0.2448 -0.5638 0.6073 C 0 0 1 0 0 0 0.6329 -0.0118 0.2683 H 0 0 0 0 0 0 -1.4876 0.2281 0.1418 C 0 0 0 0 0 0 -1.4924 1.6723 0.6177 C 0 0 0 0 0 0 -2.2458 2.0464 1.7506 C 0 0 0 0 0 0 -2.2569 3.3869 2.1824 C 0 0 0 0 0 0 -1.5147 4.3585 1.4838 C 0 0 0 0 0 0 -0.7588 3.9883 0.3549 C 0 0 0 0 0 0 -0.7478 2.6483 -0.0781 C 0 0 0 0 0 0 -0.2144 -0.6389 2.0745 N 0 0 2 0 0 0 1.2704 -0.4625 2.9016 S 0 0 0 0 0 0 1.0142 -0.8398 4.2969 O 0 0 0 0 0 0 2.2864 -1.1711 2.1068 O 0 0 0 0 0 0 1.5817 1.2996 2.8071 C 0 0 0 0 0 0 2.4875 1.8057 1.8543 C 0 0 0 0 0 0 2.7265 3.1931 1.7885 C 0 0 0 0 0 0 2.0642 4.0672 2.6772 C 0 0 0 0 0 0 1.1615 3.5514 3.6317 C 0 0 0 0 0 0 0.9183 2.1651 3.6963 C 0 0 0 0 0 0 2.3080 5.5598 2.5986 C 0 0 0 0 0 0 7.9619 -8.1023 2.5782 H 0 0 0 0 0 0 6.9570 -9.5200 2.2831 H 0 0 0 0 0 0 7.9211 -8.8348 0.9754 H 0 0 0 0 0 0 6.5294 -6.7484 1.0386 H 0 0 0 0 0 0 5.5620 -7.4360 2.3510 H 0 0 0 0 0 0 4.3765 -5.8439 1.1076 H 0 0 0 0 0 0 0.9751 -6.1795 -1.5155 H 0 0 0 0 0 0 1.6951 -8.4577 -2.1684 H 0 0 0 0 0 0 4.6439 -9.8982 -0.7811 H 0 0 0 0 0 0 2.8805 -3.9749 0.9727 H 0 0 0 0 0 0 1.6064 -2.2782 0.9115 H 0 0 0 0 0 0 -2.3993 -0.2686 0.4777 H 0 0 0 0 0 0 -1.5416 0.2333 -0.9485 H 0 0 0 0 0 0 -2.8156 1.3059 2.2933 H 0 0 0 0 0 0 -2.8348 3.6691 3.0504 H 0 0 0 0 0 0 -1.5216 5.3862 1.8162 H 0 0 0 0 0 0 -0.1858 4.7326 -0.1785 H 0 0 0 0 0 0 -0.1677 2.3748 -0.9475 H 0 0 0 0 0 0 -0.7361 -1.4380 2.4312 H 0 0 0 0 0 0 2.9931 1.1305 1.1803 H 0 0 0 0 0 0 3.4168 3.5817 1.0535 H 0 0 0 0 0 0 0.6437 4.2150 4.3091 H 0 0 0 0 0 0 0.2237 1.7582 4.4166 H 0 0 0 0 0 0 2.2679 6.0118 3.5901 H 0 0 0 0 0 0 3.2870 5.7764 2.1701 H 0 0 0 0 0 0 1.5476 6.0308 1.9751 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 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 25 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 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 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03082568 > 16_R_25_14_18_17 > -29.7526 > 4.93109e-05 > 1 > 16_R_25_14_18_17 > 25_R_26_16_54 $$$$ ZINC03082570 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -12.7690 1.2111 -0.4879 C 0 0 0 0 0 0 -11.3914 1.8739 -0.5329 C 0 0 0 0 0 0 -11.4981 3.0729 -1.2863 O 0 0 0 0 0 0 -10.3656 3.8444 -1.4511 C 0 0 0 0 0 0 -9.0868 3.5219 -0.9327 C 0 0 0 0 0 0 -7.9827 4.3742 -1.1575 C 0 0 0 0 0 0 -8.1626 5.5599 -1.9067 C 0 0 0 0 0 0 -9.4291 5.8866 -2.4249 C 0 0 0 0 0 0 -10.5186 5.0292 -2.1958 C 0 0 0 0 0 0 -11.7476 5.3290 -2.6950 O 0 0 0 0 0 0 -6.6629 3.9913 -0.6335 C 0 0 0 0 0 0 -5.6303 4.7417 -0.7771 N 0 0 0 0 0 0 -4.4412 4.2375 -0.3755 N 0 0 0 0 0 0 -3.2605 4.7812 -0.7013 C 0 0 0 0 0 0 -3.1386 5.8858 -1.2294 O 0 0 0 0 0 0 -2.0270 3.9028 -0.4699 C 0 0 2 0 0 0 -2.2226 3.2990 0.4178 H 0 0 0 0 0 0 -0.7755 4.7635 -0.1815 C 0 0 0 0 0 0 0.4365 3.9456 0.2348 C 0 0 0 0 0 0 0.5307 3.4418 1.5498 C 0 0 0 0 0 0 1.6514 2.6826 1.9387 C 0 0 0 0 0 0 2.6832 2.4252 1.0157 C 0 0 0 0 0 0 2.5945 2.9285 -0.2964 C 0 0 0 0 0 0 1.4746 3.6882 -0.6863 C 0 0 0 0 0 0 -1.7617 2.9801 -1.5848 N 0 0 1 0 0 0 -2.9083 1.7939 -2.0641 S 0 0 0 0 0 0 -2.1701 0.7825 -2.8295 O 0 0 0 0 0 0 -3.6637 1.4275 -0.8546 O 0 0 0 0 0 0 -4.0350 2.6208 -3.1960 C 0 0 0 0 0 0 -5.3432 2.1136 -3.3155 C 0 0 0 0 0 0 -6.2820 2.7754 -4.1308 C 0 0 0 0 0 0 -5.9114 3.9468 -4.8232 C 0 0 0 0 0 0 -4.5933 4.4408 -4.7169 C 0 0 0 0 0 0 -3.6509 3.7767 -3.9059 C 0 0 0 0 0 0 -6.9331 4.6739 -5.6727 C 0 0 0 0 0 0 -13.5031 1.8666 -0.0189 H 0 0 0 0 0 0 -13.1226 0.9753 -1.4919 H 0 0 0 0 0 0 -12.7371 0.2825 0.0823 H 0 0 0 0 0 0 -10.6731 1.1952 -0.9957 H 0 0 0 0 0 0 -11.0550 2.0898 0.4825 H 0 0 0 0 0 0 -8.9334 2.6187 -0.3630 H 0 0 0 0 0 0 -7.3291 6.2219 -2.0972 H 0 0 0 0 0 0 -9.5641 6.7916 -2.9990 H 0 0 0 0 0 0 -12.3536 4.6491 -2.4321 H 0 0 0 0 0 0 -6.5736 3.0261 -0.1314 H 0 0 0 0 0 0 -4.4516 3.2901 -0.0147 H 0 0 0 0 0 0 -0.9920 5.4776 0.6152 H 0 0 0 0 0 0 -0.5203 5.3684 -1.0532 H 0 0 0 0 0 0 -0.2558 3.6327 2.2653 H 0 0 0 0 0 0 1.7192 2.2957 2.9451 H 0 0 0 0 0 0 3.5417 1.8407 1.3135 H 0 0 0 0 0 0 3.3854 2.7295 -1.0050 H 0 0 0 0 0 0 1.4168 4.0673 -1.6960 H 0 0 0 0 0 0 -1.2347 3.3672 -2.3625 H 0 0 0 0 0 0 -5.6207 1.2271 -2.7642 H 0 0 0 0 0 0 -7.2892 2.3917 -4.2104 H 0 0 0 0 0 0 -4.3029 5.3395 -5.2422 H 0 0 0 0 0 0 -2.6525 4.1731 -3.8102 H 0 0 0 0 0 0 -7.0465 4.1770 -6.6363 H 0 0 0 0 0 0 -7.9043 4.6891 -5.1762 H 0 0 0 0 0 0 -6.6340 5.7071 -5.8519 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 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 25 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 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 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03082570 > 16_S_25_14_18_17 > -26.489 > 9.82616e-05 > 1 > 16_S_25_14_18_17 > 25_S_26_16_54 $$$$ ZINC03115151 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -8.9313 16.8851 0.0391 C 0 0 0 0 0 0 -7.7523 15.9421 -0.1405 C 0 0 0 0 0 0 -6.8926 16.1517 -0.9969 O 0 0 0 0 0 0 -7.7925 14.9044 0.7172 O 0 0 0 0 0 0 -6.7599 14.0011 0.7234 C 0 0 0 0 0 0 -6.9272 12.7604 0.0771 C 0 0 0 0 0 0 -5.8919 11.8085 0.0892 C 0 0 0 0 0 0 -4.6797 12.0842 0.7601 C 0 0 0 0 0 0 -4.5247 13.3201 1.4253 C 0 0 0 0 0 0 -5.5627 14.2863 1.4213 C 0 0 0 0 0 0 -5.4817 15.5023 2.0694 O 0 0 0 0 0 0 -4.2501 15.8678 2.6726 C 0 0 0 0 0 0 -3.5767 11.1102 0.7868 C 0 0 0 0 0 0 -3.6672 9.9606 0.2201 N 0 0 0 0 0 0 -2.5925 9.1395 0.3000 N 0 0 0 0 0 0 -2.5780 7.8701 -0.1383 C 0 0 0 0 0 0 -3.5648 7.3046 -0.6068 O 0 0 0 0 0 0 -1.2723 7.2285 0.0139 C 0 0 0 0 0 0 -0.1464 7.8734 -0.3778 C 0 0 0 0 0 0 1.2480 7.4032 -0.2793 C 0 0 0 0 0 0 1.7147 6.6265 0.8181 C 0 0 0 0 0 0 3.0506 6.1681 0.8729 C 0 0 0 0 0 0 3.9012 6.5029 -0.1907 C 0 0 0 0 0 0 3.4599 7.2559 -1.2574 C 0 0 0 0 0 0 2.1382 7.7226 -1.3337 C 0 0 0 0 0 0 4.4756 7.4339 -2.1395 O 0 0 0 0 0 0 5.5822 6.7642 -1.5909 C 0 0 0 0 0 0 5.2081 6.1850 -0.3669 O 0 0 0 0 0 0 -1.2369 5.9130 0.4891 N 0 0 0 0 0 0 -1.8320 5.4729 1.6092 C 0 0 0 0 0 0 -2.3494 6.2128 2.4457 O 0 0 0 0 0 0 -1.6909 3.9995 1.8598 C 0 0 0 0 0 0 -1.5400 3.5238 3.1810 C 0 0 0 0 0 0 -1.4122 2.1437 3.4332 C 0 0 0 0 0 0 -1.4456 1.2270 2.3653 C 0 0 0 0 0 0 -1.6152 1.6898 1.0465 C 0 0 0 0 0 0 -1.7424 3.0701 0.7937 C 0 0 0 0 0 0 -8.9311 17.2967 1.0479 H 0 0 0 0 0 0 -8.8689 17.7076 -0.6731 H 0 0 0 0 0 0 -9.8679 16.3527 -0.1233 H 0 0 0 0 0 0 -7.8512 12.5413 -0.4372 H 0 0 0 0 0 0 -6.0365 10.8653 -0.4199 H 0 0 0 0 0 0 -3.5983 13.5103 1.9440 H 0 0 0 0 0 0 -3.9933 15.1964 3.4930 H 0 0 0 0 0 0 -3.4373 15.8809 1.9451 H 0 0 0 0 0 0 -4.3376 16.8727 3.0856 H 0 0 0 0 0 0 -2.6624 11.3918 1.3121 H 0 0 0 0 0 0 -1.7755 9.5069 0.7607 H 0 0 0 0 0 0 -0.2433 8.8637 -0.8033 H 0 0 0 0 0 0 1.0585 6.3924 1.6433 H 0 0 0 0 0 0 3.4102 5.5830 1.7065 H 0 0 0 0 0 0 1.8180 8.3039 -2.1858 H 0 0 0 0 0 0 5.9162 5.9853 -2.2775 H 0 0 0 0 0 0 6.3950 7.4729 -1.4272 H 0 0 0 0 0 0 -0.7000 5.2483 -0.0422 H 0 0 0 0 0 0 -1.5232 4.2233 4.0056 H 0 0 0 0 0 0 -1.2947 1.7891 4.4471 H 0 0 0 0 0 0 -1.3525 0.1681 2.5593 H 0 0 0 0 0 0 -1.6574 0.9841 0.2292 H 0 0 0 0 0 0 -1.8966 3.4046 -0.2224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 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 52 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC03115151 > 25.8424 > 0.00010186 > 1 $$$$ ZINC03115187 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.0761 4.4905 -0.6534 C 0 0 0 0 0 0 -1.0382 5.3441 0.4809 O 0 0 0 0 0 0 -0.2522 4.9679 1.5489 C 0 0 0 0 0 0 -0.0518 3.6034 1.8706 C 0 0 0 0 0 0 0.7145 3.2067 2.9956 C 0 0 0 0 0 0 1.2883 4.2098 3.8174 C 0 0 0 0 0 0 1.0751 5.5690 3.5049 C 0 0 0 0 0 0 0.3229 5.9650 2.3810 C 0 0 0 0 0 0 0.1932 7.4180 2.1433 C 0 0 0 0 0 0 -0.0880 7.9255 0.9971 N 0 0 0 0 0 0 -0.1767 9.2748 0.9153 N 0 0 0 0 0 0 -0.3267 9.9540 -0.2336 C 0 0 0 0 0 0 -0.3301 9.4211 -1.3424 O 0 0 0 0 0 0 -0.4668 11.3955 -0.0281 C 0 0 0 0 0 0 -1.3213 11.8694 0.9111 C 0 0 0 0 0 0 -1.5757 13.2751 1.2779 C 0 0 0 0 0 0 -0.5472 14.2588 1.2857 C 0 0 0 0 0 0 -0.8258 15.6043 1.6169 C 0 0 0 0 0 0 -2.1498 15.9386 1.9366 C 0 0 0 0 0 0 -3.1529 14.9935 1.9337 C 0 0 0 0 0 0 -2.9005 13.6514 1.6087 C 0 0 0 0 0 0 -4.3288 15.5775 2.2767 O 0 0 0 0 0 0 -4.0335 16.9328 2.5000 C 0 0 0 0 0 0 -2.6621 17.1460 2.2830 O 0 0 0 0 0 0 0.2352 12.2539 -0.8813 N 0 0 0 0 0 0 1.5512 12.1915 -1.1402 C 0 0 0 0 0 0 2.3362 11.4670 -0.5288 O 0 0 0 0 0 0 2.0435 13.1948 -2.1426 C 0 0 0 0 0 0 1.2640 13.5401 -3.2722 C 0 0 0 0 0 0 1.7434 14.4787 -4.2074 C 0 0 0 0 0 0 3.0075 15.0717 -4.0269 C 0 0 0 0 0 0 3.7970 14.7195 -2.9157 C 0 0 0 0 0 0 3.3184 13.7806 -1.9808 C 0 0 0 0 0 0 2.1031 3.8787 5.0033 N 0 3 0 0 0 0 2.0059 4.6206 5.9769 O 0 0 0 0 0 0 2.8679 2.9217 4.9512 O 0 5 0 0 0 0 0.8954 1.8832 3.3455 O 0 0 0 0 0 0 0.4548 0.8667 2.4563 C 0 0 0 0 0 0 -0.0817 4.1322 -0.9245 H 0 0 0 0 0 0 -1.7348 3.6379 -0.4868 H 0 0 0 0 0 0 -1.4684 5.0470 -1.5046 H 0 0 0 0 0 0 -0.5214 2.8561 1.2535 H 0 0 0 0 0 0 1.5219 6.3187 4.1424 H 0 0 0 0 0 0 0.3720 8.0780 2.9938 H 0 0 0 0 0 0 -0.0833 9.7871 1.7773 H 0 0 0 0 0 0 -1.8901 11.1568 1.4940 H 0 0 0 0 0 0 0.4735 13.9874 1.0600 H 0 0 0 0 0 0 -0.0471 16.3526 1.6295 H 0 0 0 0 0 0 -3.7078 12.9339 1.6068 H 0 0 0 0 0 0 -4.6132 17.5518 1.8141 H 0 0 0 0 0 0 -4.2872 17.1986 3.5270 H 0 0 0 0 0 0 -0.2879 12.9946 -1.3171 H 0 0 0 0 0 0 0.3019 13.0773 -3.4405 H 0 0 0 0 0 0 1.1452 14.7374 -5.0693 H 0 0 0 0 0 0 3.3767 15.7882 -4.7464 H 0 0 0 0 0 0 4.7726 15.1644 -2.7824 H 0 0 0 0 0 0 3.9325 13.5064 -1.1339 H 0 0 0 0 0 0 0.7594 -0.1050 2.8451 H 0 0 0 0 0 0 0.8998 0.9783 1.4665 H 0 0 0 0 0 0 -0.6323 0.8579 2.3681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 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 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 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 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 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 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 56 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 37 38 1 0 0 0 38 58 1 0 0 0 38 59 1 0 0 0 38 60 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC03115187 > 54.1387 > 8.14343e-05 > 1 $$$$ ZINC03115594 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.4524 4.2205 -0.4507 C 0 0 0 0 0 0 3.1874 3.3776 -0.4726 C 0 0 0 0 0 0 2.0790 3.8814 -0.2920 O 0 0 0 0 0 0 3.4407 2.0770 -0.7127 O 0 0 0 0 0 0 2.4011 1.1825 -0.6824 C 0 0 0 0 0 0 1.7026 0.8890 -1.8683 C 0 0 0 0 0 0 0.6363 -0.0260 -1.8504 C 0 0 0 0 0 0 0.2645 -0.6735 -0.6525 C 0 0 0 0 0 0 0.9695 -0.3835 0.5513 C 0 0 0 0 0 0 2.0543 0.5295 0.5226 C 0 0 0 0 0 0 2.7394 0.8304 1.6743 O 0 0 0 0 0 0 3.9938 0.1733 1.7851 C 0 0 0 0 0 0 0.5704 -0.9804 1.8373 N 0 3 0 0 0 0 1.3841 -1.6910 2.4187 O 0 0 0 0 0 0 -0.5496 -0.7125 2.2645 O 0 5 0 0 0 0 -0.8412 -1.6410 -0.7353 C 0 0 0 0 0 0 -0.7847 -2.7792 -0.1451 N 0 0 0 0 0 0 -1.8661 -3.5872 -0.2471 N 0 0 0 0 0 0 -1.8795 -4.8792 0.1180 C 0 0 0 0 0 0 -0.8767 -5.4890 0.4850 O 0 0 0 0 0 0 -3.2039 -5.4873 0.0015 C 0 0 0 0 0 0 -4.2888 -4.8594 0.5162 C 0 0 0 0 0 0 -5.6935 -5.3046 0.4668 C 0 0 0 0 0 0 -6.2445 -5.9500 -0.6755 C 0 0 0 0 0 0 -7.5868 -6.3923 -0.6880 C 0 0 0 0 0 0 -8.3576 -6.1740 0.4632 C 0 0 0 0 0 0 -7.8345 -5.5469 1.5736 C 0 0 0 0 0 0 -6.5046 -5.0987 1.6093 C 0 0 0 0 0 0 -8.7851 -5.4632 2.5383 O 0 0 0 0 0 0 -9.9358 -6.0598 1.9965 C 0 0 0 0 0 0 -9.6534 -6.5029 0.6935 O 0 0 0 0 0 0 -3.2989 -6.7585 -0.5739 N 0 0 0 0 0 0 -2.8121 -7.1097 -1.7746 C 0 0 0 0 0 0 -2.2708 -6.3259 -2.5543 O 0 0 0 0 0 0 -2.9712 -8.5610 -2.1236 C 0 0 0 0 0 0 -4.1235 -9.2861 -1.7346 C 0 0 0 0 0 0 -4.2614 -10.6436 -2.0861 C 0 0 0 0 0 0 -3.2561 -11.2841 -2.8352 C 0 0 0 0 0 0 -2.1152 -10.5654 -3.2398 C 0 0 0 0 0 0 -1.9769 -9.2079 -2.8896 C 0 0 0 0 0 0 4.9852 4.1275 -1.3965 H 0 0 0 0 0 0 4.2038 5.2697 -0.2921 H 0 0 0 0 0 0 5.1075 3.8928 0.3559 H 0 0 0 0 0 0 1.9793 1.3771 -2.7918 H 0 0 0 0 0 0 0.1131 -0.2398 -2.7722 H 0 0 0 0 0 0 4.4068 0.3456 2.7789 H 0 0 0 0 0 0 3.8958 -0.9047 1.6481 H 0 0 0 0 0 0 4.7114 0.5511 1.0565 H 0 0 0 0 0 0 -1.7075 -1.3743 -1.3433 H 0 0 0 0 0 0 -2.6988 -3.1845 -0.6468 H 0 0 0 0 0 0 -4.1461 -3.9085 1.0135 H 0 0 0 0 0 0 -5.6479 -6.0922 -1.5645 H 0 0 0 0 0 0 -8.0113 -6.8768 -1.5549 H 0 0 0 0 0 0 -6.1182 -4.6175 2.4959 H 0 0 0 0 0 0 -10.2348 -6.9070 2.6150 H 0 0 0 0 0 0 -10.7468 -5.3310 1.9676 H 0 0 0 0 0 0 -3.7564 -7.4708 -0.0305 H 0 0 0 0 0 0 -4.9162 -8.8099 -1.1759 H 0 0 0 0 0 0 -5.1416 -11.1939 -1.7858 H 0 0 0 0 0 0 -3.3623 -12.3248 -3.1056 H 0 0 0 0 0 0 -1.3458 -11.0530 -3.8212 H 0 0 0 0 0 0 -1.1012 -8.6577 -3.2065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 32 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 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 58 1 0 0 0 37 38 1 0 0 0 37 59 1 0 0 0 38 39 2 0 0 0 38 60 1 0 0 0 39 40 1 0 0 0 39 61 1 0 0 0 40 62 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03115594 > 38.2062 > 9.3603e-05 > 1 $$$$ ZINC03115624 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.9192 0.1330 -1.6316 C 0 0 0 0 0 0 3.4422 0.3527 -0.3103 O 0 0 0 0 0 0 2.1078 0.6730 -0.2548 C 0 0 0 0 0 0 1.7398 2.0231 -0.4091 C 0 0 0 0 0 0 0.3923 2.4078 -0.3427 C 0 0 0 0 0 0 -0.5986 1.4377 -0.1138 C 0 0 0 0 0 0 -0.2547 0.0769 0.0524 C 0 0 0 0 0 0 1.1174 -0.3095 0.0021 C 0 0 0 0 0 0 1.5410 -1.6939 0.2645 N 0 3 0 0 0 0 2.0406 -2.3259 -0.6607 O 0 0 0 0 0 0 1.4060 -2.1178 1.4086 O 0 5 0 0 0 0 -1.3723 -0.8605 0.2627 C 0 0 0 0 0 0 -1.3547 -2.0670 -0.1752 N 0 0 0 0 0 0 -2.4434 -2.8252 0.0945 N 0 0 0 0 0 0 -2.5851 -4.1158 -0.2313 C 0 0 0 0 0 0 -1.6972 -4.7231 -0.8299 O 0 0 0 0 0 0 -3.8672 -4.7325 0.1604 C 0 0 0 0 0 0 -3.8759 -6.0827 0.2762 C 0 0 0 0 0 0 -5.0071 -6.9510 0.6534 C 0 0 0 0 0 0 -5.9120 -6.6071 1.6966 C 0 0 0 0 0 0 -7.0047 -7.4432 2.0200 C 0 0 0 0 0 0 -7.1655 -8.6241 1.2804 C 0 0 0 0 0 0 -6.2908 -8.9693 0.2725 C 0 0 0 0 0 0 -5.1987 -8.1550 -0.0667 C 0 0 0 0 0 0 -6.6723 -10.1506 -0.2755 O 0 0 0 0 0 0 -7.8195 -10.5489 0.4308 C 0 0 0 0 0 0 -8.1230 -9.5777 1.3995 O 0 0 0 0 0 0 -5.0897 -4.0440 0.3167 N 0 0 0 0 0 0 -5.3875 -2.8927 0.9408 C 0 0 0 0 0 0 -4.5744 -2.1762 1.5233 O 0 0 0 0 0 0 -6.8525 -2.5676 0.9755 C 0 0 0 0 0 0 -7.6972 -2.8767 -0.1179 C 0 0 0 0 0 0 -9.0687 -2.5577 -0.0695 C 0 0 0 0 0 0 -9.6051 -1.9200 1.0650 C 0 0 0 0 0 0 -8.7689 -1.5938 2.1492 C 0 0 0 0 0 0 -7.3975 -1.9121 2.1018 C 0 0 0 0 0 0 2.7071 2.9621 -0.5996 O 0 0 0 0 0 0 4.9404 -0.2458 -1.5923 H 0 0 0 0 0 0 3.3140 -0.5992 -2.1675 H 0 0 0 0 0 0 3.9276 1.0574 -2.2102 H 0 0 0 0 0 0 0.1206 3.4470 -0.4631 H 0 0 0 0 0 0 -1.6330 1.7493 -0.0740 H 0 0 0 0 0 0 -2.2511 -0.4856 0.7920 H 0 0 0 0 0 0 -3.1768 -2.3900 0.6545 H 0 0 0 0 0 0 -2.9521 -6.6221 0.1031 H 0 0 0 0 0 0 -5.7618 -5.7073 2.2751 H 0 0 0 0 0 0 -7.6913 -7.1895 2.8142 H 0 0 0 0 0 0 -4.5299 -8.4452 -0.8640 H 0 0 0 0 0 0 -8.6573 -10.6530 -0.2596 H 0 0 0 0 0 0 -7.6336 -11.5065 0.9189 H 0 0 0 0 0 0 -5.8978 -4.5766 0.0345 H 0 0 0 0 0 0 -7.3048 -3.3490 -1.0073 H 0 0 0 0 0 0 -9.7102 -2.7968 -0.9058 H 0 0 0 0 0 0 -10.6568 -1.6738 1.1007 H 0 0 0 0 0 0 -9.1782 -1.0966 3.0171 H 0 0 0 0 0 0 -6.7606 -1.6540 2.9370 H 0 0 0 0 0 0 3.5656 2.5761 -0.4897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 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 41 1 0 0 0 6 7 2 0 0 0 6 42 1 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 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 44 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 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 27 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 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 54 1 0 0 0 35 36 1 0 0 0 35 55 1 0 0 0 36 56 1 0 0 0 37 57 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC03115624 > 31.6042 > 0.000100201 > 1 $$$$ ZINC03117113 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 11.8924 -15.2234 12.7468 C 0 0 0 0 0 0 11.6395 -13.8804 12.3620 O 0 0 0 0 0 0 11.1953 -13.6437 11.0797 C 0 0 0 0 0 0 10.9740 -14.6548 10.1130 C 0 0 0 0 0 0 10.5189 -14.3175 8.8246 C 0 0 0 0 0 0 10.2791 -12.9725 8.4862 C 0 0 0 0 0 0 10.4933 -11.9481 9.4389 C 0 0 0 0 0 0 10.9517 -12.3014 10.7284 C 0 0 0 0 0 0 10.2520 -10.5104 9.1231 C 0 0 0 0 0 0 10.4490 -9.5983 9.9306 O 0 0 0 0 0 0 9.7820 -10.3220 7.8666 O 0 0 0 0 0 0 9.5816 -9.0463 7.4036 C 0 0 0 0 0 0 8.2689 -8.5409 7.3265 C 0 0 0 0 0 0 8.0360 -7.2436 6.8356 C 0 0 0 0 0 0 9.1158 -6.4411 6.4041 C 0 0 0 0 0 0 10.4279 -6.9600 6.4633 C 0 0 0 0 0 0 10.6736 -8.2670 6.9549 C 0 0 0 0 0 0 11.9272 -8.8405 7.0175 O 0 0 0 0 0 0 13.0571 -8.0332 6.7239 C 0 0 0 0 0 0 8.9039 -5.0788 5.8887 C 0 0 0 0 0 0 7.7311 -4.5645 5.7810 N 0 0 0 0 0 0 7.6422 -3.3017 5.2989 N 0 0 0 0 0 0 6.4812 -2.6627 5.0928 C 0 0 0 0 0 0 5.3761 -3.1615 5.3153 O 0 0 0 0 0 0 6.5648 -1.2337 4.5602 C 0 0 0 0 0 0 5.3967 -0.9760 3.7313 N 0 0 0 0 0 0 5.4272 -0.5817 2.4573 C 0 0 0 0 0 0 6.4571 -0.2182 1.8934 O 0 0 0 0 0 0 4.0998 -0.5512 1.7595 C 0 0 0 0 0 0 3.0972 -1.5195 2.0528 C 0 0 0 0 0 0 1.8518 -1.4997 1.3832 C 0 0 0 0 0 0 1.6435 -0.5033 0.4175 C 0 0 0 0 0 0 2.6151 0.4284 0.1180 C 0 0 0 0 0 0 3.8596 0.4308 0.7668 C 0 0 0 0 0 0 2.1602 1.2647 -0.8488 O 0 0 0 0 0 0 0.8613 0.8269 -1.1549 C 0 0 0 0 0 0 0.5477 -0.2818 -0.3515 O 0 0 0 0 0 0 12.2338 -15.2425 13.7816 H 0 0 0 0 0 0 10.9892 -15.8321 12.6865 H 0 0 0 0 0 0 12.6743 -15.6732 12.1335 H 0 0 0 0 0 0 11.1465 -15.6966 10.3343 H 0 0 0 0 0 0 10.3537 -15.0945 8.0923 H 0 0 0 0 0 0 9.9324 -12.7417 7.4890 H 0 0 0 0 0 0 11.1222 -11.5322 11.4688 H 0 0 0 0 0 0 7.4374 -9.1477 7.6538 H 0 0 0 0 0 0 7.0219 -6.8701 6.7937 H 0 0 0 0 0 0 11.2412 -6.3408 6.1186 H 0 0 0 0 0 0 13.9648 -8.6129 6.8917 H 0 0 0 0 0 0 13.0588 -7.7144 5.6809 H 0 0 0 0 0 0 13.1018 -7.1571 7.3723 H 0 0 0 0 0 0 9.7838 -4.5049 5.5929 H 0 0 0 0 0 0 8.5136 -2.8453 5.0772 H 0 0 0 0 0 0 7.4971 -1.0882 4.0115 H 0 0 0 0 0 0 6.5677 -0.5391 5.4001 H 0 0 0 0 0 0 4.5186 -1.3043 4.1065 H 0 0 0 0 0 0 3.2795 -2.2936 2.7852 H 0 0 0 0 0 0 1.0857 -2.2296 1.5992 H 0 0 0 0 0 0 4.6121 1.1639 0.5139 H 0 0 0 0 0 0 0.8102 0.5425 -2.2066 H 0 0 0 0 0 0 0.1497 1.6309 -0.9633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 44 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 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 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 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03117113 > 3.55333 > 9.34074e-05 > 1 $$$$ ZINC03142646 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 0.4664 1.3337 5.4724 C 0 0 0 0 0 0 1.4081 0.4526 4.8794 O 0 0 0 0 0 0 2.0951 0.8792 3.7613 C 0 0 0 0 0 0 2.0451 2.2059 3.2637 C 0 0 0 0 0 0 2.7926 2.5837 2.1268 C 0 0 0 0 0 0 3.6047 1.6230 1.4837 C 0 0 0 0 0 0 3.6606 0.3038 1.9683 C 0 0 0 0 0 0 2.8978 -0.0736 3.0909 C 0 0 0 0 0 0 2.9857 -1.3603 3.5585 O 0 0 0 0 0 0 1.9801 -2.2324 3.3087 C 0 0 0 0 0 0 0.9977 -1.9730 2.6089 O 0 0 0 0 0 0 2.1909 -3.5581 3.9592 C 0 0 0 0 0 0 3.3261 -3.8216 4.7807 C 0 0 0 0 0 0 3.5080 -5.0852 5.3890 C 0 0 0 0 0 0 2.5358 -6.0695 5.1582 C 0 0 0 0 0 0 1.4342 -5.8248 4.3665 C 0 0 0 0 0 0 1.2292 -4.5803 3.7513 C 0 0 0 0 0 0 0.6588 -6.9368 4.3107 O 0 0 0 0 0 0 1.3112 -7.8997 5.0981 C 0 0 0 0 0 0 2.4881 -7.3425 5.6250 O 0 0 0 0 0 0 2.7124 3.9713 1.6431 C 0 0 0 0 0 0 3.3925 4.3834 0.6336 N 0 0 0 0 0 0 3.2406 5.6806 0.2736 N 0 0 0 0 0 0 3.8350 6.2576 -0.7844 C 0 0 0 0 0 0 4.5611 5.6385 -1.5682 O 0 0 0 0 0 0 3.5795 7.7717 -1.0335 C 0 0 0 0 0 0 2.3209 8.2294 -0.2626 C 0 0 0 0 0 0 2.4129 8.7534 1.0515 C 0 0 0 0 0 0 1.2554 9.1321 1.7587 C 0 0 0 0 0 0 -0.0118 8.9919 1.1641 C 0 0 0 0 0 0 -0.1198 8.4751 -0.1398 C 0 0 0 0 0 0 1.0378 8.0973 -0.8470 C 0 0 0 0 0 0 4.8052 8.6294 -0.6466 C 0 0 0 0 0 0 5.8060 8.1954 0.2633 C 0 0 0 0 0 0 6.8900 9.0320 0.5941 C 0 0 0 0 0 0 6.9908 10.3160 0.0288 C 0 0 0 0 0 0 6.0042 10.7644 -0.8675 C 0 0 0 0 0 0 4.9215 9.9274 -1.1988 C 0 0 0 0 0 0 3.3769 7.8724 -2.4284 O 0 0 0 0 0 0 -0.2940 1.6475 4.7558 H 0 0 0 0 0 0 -0.0424 0.8187 6.2872 H 0 0 0 0 0 0 0.9544 2.2136 5.8935 H 0 0 0 0 0 0 1.4385 2.9533 3.7509 H 0 0 0 0 0 0 4.1894 1.8906 0.6141 H 0 0 0 0 0 0 4.2849 -0.4240 1.4710 H 0 0 0 0 0 0 4.0699 -3.0577 4.9562 H 0 0 0 0 0 0 4.3655 -5.2906 6.0125 H 0 0 0 0 0 0 0.3563 -4.4151 3.1358 H 0 0 0 0 0 0 1.5594 -8.7664 4.4844 H 0 0 0 0 0 0 0.6563 -8.2101 5.9131 H 0 0 0 0 0 0 2.0477 4.6566 2.1723 H 0 0 0 0 0 0 2.6087 6.2446 0.8261 H 0 0 0 0 0 0 3.3739 8.8763 1.5303 H 0 0 0 0 0 0 1.3406 9.5385 2.7565 H 0 0 0 0 0 0 -0.9000 9.2882 1.7037 H 0 0 0 0 0 0 -1.0910 8.3723 -0.6026 H 0 0 0 0 0 0 0.9362 7.7024 -1.8486 H 0 0 0 0 0 0 5.7668 7.2184 0.7226 H 0 0 0 0 0 0 7.6479 8.6863 1.2824 H 0 0 0 0 0 0 7.8234 10.9564 0.2819 H 0 0 0 0 0 0 6.0757 11.7508 -1.3027 H 0 0 0 0 0 0 4.1652 10.2851 -1.8839 H 0 0 0 0 0 0 4.0444 7.3020 -2.7931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 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 46 1 0 0 0 14 15 1 0 0 0 14 47 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 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 26 39 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 M END > ZINC03142646 > 66.8723 > 5.01643e-05 > 1 $$$$ ZINC03143062 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 2.8748 1.8673 -7.2546 C 0 0 0 0 0 0 2.6686 2.4538 -5.8576 C 0 0 0 0 0 0 1.7546 1.6254 -5.1534 O 0 0 0 0 0 0 1.3958 1.9729 -3.8656 C 0 0 0 0 0 0 1.9770 3.0596 -3.1702 C 0 0 0 0 0 0 1.5753 3.3634 -1.8592 C 0 0 0 0 0 0 0.5850 2.5967 -1.2162 C 0 0 0 0 0 0 -0.0158 1.4995 -1.8894 C 0 0 0 0 0 0 0.4017 1.1968 -3.2172 C 0 0 0 0 0 0 -0.1869 0.1098 -3.9026 C 0 0 0 0 0 0 -1.1725 -0.6820 -3.2882 C 0 0 0 0 0 0 -1.5895 -0.3860 -1.9805 C 0 0 0 0 0 0 -1.0191 0.6979 -1.2888 C 0 0 0 0 0 0 0.1867 3.0526 0.4861 S 0 0 0 0 0 0 -1.2705 3.1678 0.6271 O 0 0 0 0 0 0 1.0697 4.1484 0.9115 O 0 0 0 0 0 0 0.6599 1.6693 1.3816 N 0 0 2 0 0 0 2.0670 1.2960 1.3843 C 0 0 0 0 0 0 2.3804 0.4058 2.5928 C 0 0 0 0 0 0 3.7954 0.0431 2.6076 N 0 0 1 0 0 0 4.3320 -1.4532 1.9542 S 0 0 0 0 0 0 5.7824 -1.5079 2.1779 O 0 0 0 0 0 0 3.4490 -2.4912 2.5051 O 0 0 0 0 0 0 4.0297 -1.3036 0.1791 C 0 0 0 0 0 0 3.1362 -2.2326 -0.3879 C 0 0 0 0 0 0 2.8118 -2.1733 -1.7533 C 0 0 0 0 0 0 3.3730 -1.1724 -2.5801 C 0 0 0 0 0 0 4.2544 -0.2218 -2.0069 C 0 0 0 0 0 0 4.6050 -0.2853 -0.6279 C 0 0 0 0 0 0 5.5127 0.6714 -0.1090 C 0 0 0 0 0 0 6.0425 1.6841 -0.9293 C 0 0 0 0 0 0 5.6816 1.7511 -2.2851 C 0 0 0 0 0 0 4.7980 0.7979 -2.8205 C 0 0 0 0 0 0 3.0996 -1.0740 -3.9292 O 0 0 0 0 0 0 2.4645 -2.1675 -4.5758 C 0 0 0 0 0 0 2.4395 -1.8879 -6.0790 C 0 0 0 0 0 0 3.3030 0.8667 -7.1974 H 0 0 0 0 0 0 1.9294 1.7989 -7.7930 H 0 0 0 0 0 0 3.5522 2.4871 -7.8421 H 0 0 0 0 0 0 2.2749 3.4682 -5.9388 H 0 0 0 0 0 0 3.6275 2.4986 -5.3401 H 0 0 0 0 0 0 2.7407 3.6774 -3.6162 H 0 0 0 0 0 0 2.0340 4.1930 -1.3415 H 0 0 0 0 0 0 0.1156 -0.1255 -4.9121 H 0 0 0 0 0 0 -1.6147 -1.5085 -3.8257 H 0 0 0 0 0 0 -2.3585 -0.9832 -1.5110 H 0 0 0 0 0 0 -1.3905 0.9021 -0.2973 H 0 0 0 0 0 0 0.0201 0.8944 1.2214 H 0 0 0 0 0 0 2.2892 0.7975 0.4423 H 0 0 0 0 0 0 2.6777 2.2001 1.4219 H 0 0 0 0 0 0 2.1510 0.9385 3.5170 H 0 0 0 0 0 0 1.7695 -0.4986 2.5926 H 0 0 0 0 0 0 4.4429 0.8056 2.4225 H 0 0 0 0 0 0 2.6965 -3.0019 0.2301 H 0 0 0 0 0 0 2.1238 -2.9085 -2.1414 H 0 0 0 0 0 0 5.8379 0.6429 0.9190 H 0 0 0 0 0 0 6.7366 2.4044 -0.5196 H 0 0 0 0 0 0 6.0925 2.5240 -2.9188 H 0 0 0 0 0 0 4.5390 0.8536 -3.8678 H 0 0 0 0 0 0 3.0090 -3.0936 -4.3848 H 0 0 0 0 0 0 1.4446 -2.2893 -4.2097 H 0 0 0 0 0 0 1.8875 -0.9738 -6.2966 H 0 0 0 0 0 0 3.4501 -1.7689 -6.4697 H 0 0 0 0 0 0 1.9629 -2.7045 -6.6211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 14 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 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 47 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 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 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 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 34 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC03143062 > -14.2534 > 0.000113986 > 1 > 17_S_14_18_48 > 20_S_21_19_53 $$$$ ZINC03187911 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.6102 -6.9596 -8.0002 C 0 0 0 0 0 0 4.1707 -6.5977 -6.5778 C 0 0 0 0 0 0 3.1645 -5.4959 -6.5436 C 0 0 0 0 0 0 1.8091 -5.6014 -6.3717 C 0 0 0 0 0 0 1.1248 -4.3440 -6.3964 C 0 0 0 0 0 0 1.9918 -3.2838 -6.5787 C 0 0 0 0 0 0 3.6418 -3.8333 -6.7428 S 0 0 0 0 0 0 1.7128 -1.9176 -6.6550 N 0 0 0 0 0 0 2.1686 -1.0228 -5.7632 C 0 0 0 0 0 0 1.3863 -0.6058 -4.6551 C 0 0 0 0 0 0 1.8410 0.3218 -3.7872 N 0 0 0 0 0 0 3.0847 0.8136 -3.9892 C 0 0 0 0 0 0 3.6097 1.7677 -3.0941 C 0 0 0 0 0 0 4.9034 2.2931 -3.2730 C 0 0 0 0 0 0 5.6890 1.8615 -4.3572 C 0 0 0 0 0 0 5.1763 0.9070 -5.2571 C 0 0 0 0 0 0 3.8821 0.3731 -5.0923 C 0 0 0 0 0 0 3.4116 -0.5429 -5.9720 N 0 0 0 0 0 0 0.1757 -1.1372 -4.4248 N 0 0 0 0 0 0 -0.2852 -2.0637 -3.0539 S 0 0 0 0 0 0 0.3955 -3.3571 -3.2165 O 0 0 0 0 0 0 -1.7522 -1.9850 -3.0101 O 0 0 0 0 0 0 0.4040 -1.1927 -1.6473 C 0 0 0 0 0 0 -0.1923 0.0040 -1.2097 C 0 0 0 0 0 0 0.3989 0.7339 -0.1592 C 0 0 0 0 0 0 1.5869 0.2651 0.4545 C 0 0 0 0 0 0 2.1527 -0.9578 0.0317 C 0 0 0 0 0 0 1.5684 -1.6827 -1.0254 C 0 0 0 0 0 0 2.2258 0.9563 1.5164 N 0 0 0 0 0 0 2.2776 2.2828 1.7218 C 0 0 0 0 0 0 1.7779 3.1210 0.9762 O 0 0 0 0 0 0 3.0410 2.7396 2.9571 C 0 0 0 0 0 0 -0.3231 -4.1983 -6.2285 C 0 0 0 0 0 0 -0.9209 -3.1191 -6.3142 O 0 0 0 0 0 0 -0.9507 -5.3568 -5.9508 O 0 0 0 0 0 0 -2.3391 -5.3453 -5.6656 C 0 0 0 0 0 0 -2.7943 -6.7667 -5.3250 C 0 0 0 0 0 0 3.7617 -7.2856 -8.6024 H 0 0 0 0 0 0 5.0657 -6.1045 -8.5007 H 0 0 0 0 0 0 5.3422 -7.7673 -7.9892 H 0 0 0 0 0 0 5.0438 -6.3068 -5.9923 H 0 0 0 0 0 0 3.7623 -7.4825 -6.0880 H 0 0 0 0 0 0 1.2865 -6.5361 -6.2298 H 0 0 0 0 0 0 0.7198 -1.8204 -6.8139 H 0 0 0 0 0 0 3.0024 2.0972 -2.2623 H 0 0 0 0 0 0 5.2887 3.0286 -2.5793 H 0 0 0 0 0 0 6.6831 2.2629 -4.5015 H 0 0 0 0 0 0 5.7737 0.5727 -6.0921 H 0 0 0 0 0 0 -0.1659 -1.6394 -5.2303 H 0 0 0 0 0 0 -1.0813 0.3671 -1.7044 H 0 0 0 0 0 0 -0.0653 1.6570 0.1572 H 0 0 0 0 0 0 3.0532 -1.3368 0.4924 H 0 0 0 0 0 0 2.0165 -2.6006 -1.3768 H 0 0 0 0 0 0 2.7675 0.3918 2.1507 H 0 0 0 0 0 0 2.9869 3.8244 3.0555 H 0 0 0 0 0 0 2.6156 2.2967 3.8576 H 0 0 0 0 0 0 4.0913 2.4578 2.8848 H 0 0 0 0 0 0 -2.5388 -4.6764 -4.8264 H 0 0 0 0 0 0 -2.8920 -4.9670 -6.5266 H 0 0 0 0 0 0 -3.8602 -6.7875 -5.0984 H 0 0 0 0 0 0 -2.6149 -7.4469 -6.1577 H 0 0 0 0 0 0 -2.2603 -7.1494 -4.4549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 43 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 8 9 1 0 0 0 8 44 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 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 19 20 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 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03187911 > -14.4214 > 0.000100599 > 1 $$$$ ZINC03189181 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -3.7098 1.1916 2.9652 C 0 0 0 0 0 0 -3.8015 2.7150 3.1122 C 0 0 0 0 0 0 -2.5242 3.4150 2.6756 C 0 0 0 0 0 0 -1.5855 3.8138 3.6501 C 0 0 0 0 0 0 -0.3884 4.4624 3.2736 C 0 0 0 0 0 0 0.6281 4.9037 4.2415 C 0 0 0 0 0 0 1.7464 5.5079 3.7963 C 0 0 0 0 0 0 2.0035 5.7506 2.3584 C 0 0 0 0 0 0 3.0303 6.2972 1.9642 O 0 0 0 0 0 0 1.0319 5.3277 1.4938 O 0 0 0 0 0 0 -0.1273 4.7071 1.9071 C 0 0 0 0 0 0 -1.0624 4.3067 0.9334 C 0 0 0 0 0 0 -2.2666 3.6737 1.3087 C 0 0 0 0 0 0 -3.1480 3.2479 0.3464 O 0 0 0 0 0 0 -3.9213 4.1443 -0.2956 C 0 0 0 0 0 0 -3.9625 5.3594 -0.0895 O 0 0 0 0 0 0 -4.8414 3.4983 -1.3300 C 0 0 1 0 0 0 -4.2408 2.7686 -1.8740 H 0 0 0 0 0 0 -5.9987 2.7409 -0.6475 C 0 0 0 0 0 0 -6.8095 1.8974 -1.5815 C 0 0 0 0 0 0 -6.7297 0.5500 -1.8265 C 0 0 0 0 0 0 -7.7318 0.2401 -2.8089 C 0 0 0 0 0 0 -8.1508 -0.9396 -3.4669 C 0 0 0 0 0 0 -9.2005 -0.9161 -4.4092 C 0 0 0 0 0 0 -9.8551 0.2931 -4.7147 C 0 0 0 0 0 0 -9.4593 1.4831 -4.0762 C 0 0 0 0 0 0 -8.4117 1.4480 -3.1393 C 0 0 0 0 0 0 -7.8135 2.4284 -2.3750 N 0 0 0 0 0 0 -8.0300 3.4142 -2.4033 H 0 0 0 0 0 0 -5.3507 4.5060 -2.2672 N 0 0 2 0 0 0 -4.5195 4.6677 -3.7510 S 0 0 0 0 0 0 -5.0358 5.8886 -4.3832 O 0 0 0 0 0 0 -3.0880 4.5095 -3.4553 O 0 0 0 0 0 0 -5.0806 3.2425 -4.6816 C 0 0 0 0 0 0 -4.3340 2.0482 -4.6591 C 0 0 0 0 0 0 -4.7979 0.9228 -5.3688 C 0 0 0 0 0 0 -6.0004 0.9975 -6.1032 C 0 0 0 0 0 0 -6.7311 2.2043 -6.1395 C 0 0 0 0 0 0 -6.2722 3.3289 -5.4258 C 0 0 0 0 0 0 -6.5103 -0.2200 -6.8451 C 0 0 0 0 0 0 0.3868 4.6663 5.7234 C 0 0 0 0 0 0 -4.6337 0.7125 3.2896 H 0 0 0 0 0 0 -2.8960 0.7875 3.5683 H 0 0 0 0 0 0 -3.5318 0.9029 1.9290 H 0 0 0 0 0 0 -4.6420 3.0982 2.5328 H 0 0 0 0 0 0 -4.0178 2.9701 4.1504 H 0 0 0 0 0 0 -1.7930 3.6143 4.6905 H 0 0 0 0 0 0 2.5056 5.8408 4.4878 H 0 0 0 0 0 0 -0.8544 4.4926 -0.1106 H 0 0 0 0 0 0 -5.6009 2.0967 0.1389 H 0 0 0 0 0 0 -6.6517 3.4494 -0.1357 H 0 0 0 0 0 0 -6.0504 -0.1584 -1.3766 H 0 0 0 0 0 0 -7.6569 -1.8717 -3.2396 H 0 0 0 0 0 0 -9.5059 -1.8306 -4.8983 H 0 0 0 0 0 0 -10.6599 0.3062 -5.4365 H 0 0 0 0 0 0 -9.9551 2.4135 -4.3059 H 0 0 0 0 0 0 -5.2956 5.4126 -1.7980 H 0 0 0 0 0 0 -3.4152 2.0003 -4.0940 H 0 0 0 0 0 0 -4.2321 0.0027 -5.3426 H 0 0 0 0 0 0 -7.6543 2.2662 -6.6976 H 0 0 0 0 0 0 -6.8293 4.2540 -5.4355 H 0 0 0 0 0 0 -6.0130 -0.3121 -7.8107 H 0 0 0 0 0 0 -6.3228 -1.1268 -6.2695 H 0 0 0 0 0 0 -7.5854 -0.1520 -7.0149 H 0 0 0 0 0 0 0.2830 3.6005 5.9290 H 0 0 0 0 0 0 1.2142 5.0421 6.3264 H 0 0 0 0 0 0 -0.5205 5.1756 6.0499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 11 1 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 48 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 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 30 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 61 1 0 0 0 40 62 1 0 0 0 40 63 1 0 0 0 40 64 1 0 0 0 41 65 1 0 0 0 41 66 1 0 0 0 41 67 1 0 0 0 M END > ZINC03189181 > 17_R_30_15_19_18 > -14.2765 > 6.37865e-05 > 1 > 17_R_30_15_19_18 > 30_R_31_17_57 $$$$ ZINC03189182 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -1.1271 6.9493 2.9888 C 0 0 0 0 0 0 -2.4264 6.2672 3.4301 C 0 0 0 0 0 0 -3.4448 6.1748 2.3058 C 0 0 0 0 0 0 -4.4668 7.1432 2.2199 C 0 0 0 0 0 0 -5.4264 7.0870 1.1849 C 0 0 0 0 0 0 -6.5168 8.0645 1.0418 C 0 0 0 0 0 0 -7.3854 7.9409 0.0198 C 0 0 0 0 0 0 -7.2913 6.8523 -0.9795 C 0 0 0 0 0 0 -8.0874 6.7502 -1.9091 O 0 0 0 0 0 0 -6.2641 5.9656 -0.8085 O 0 0 0 0 0 0 -5.3552 6.0548 0.2236 C 0 0 0 0 0 0 -4.3331 5.0900 0.3064 C 0 0 0 0 0 0 -3.3857 5.1321 1.3502 C 0 0 0 0 0 0 -2.3732 4.2058 1.3794 O 0 0 0 0 0 0 -2.5750 3.0207 1.9868 C 0 0 0 0 0 0 -3.6045 2.6622 2.5645 O 0 0 0 0 0 0 -1.3541 2.1013 1.9281 C 0 0 2 0 0 0 -0.5020 2.7033 2.2490 H 0 0 0 0 0 0 -1.0922 1.6068 0.4841 C 0 0 0 0 0 0 0.3073 1.1520 0.1877 C 0 0 0 0 0 0 0.9425 1.1001 -1.0279 C 0 0 0 0 0 0 2.2661 0.5910 -0.7963 C 0 0 0 0 0 0 3.3845 0.3101 -1.6155 C 0 0 0 0 0 0 4.5814 -0.1972 -1.0669 C 0 0 0 0 0 0 4.6846 -0.4350 0.3177 C 0 0 0 0 0 0 3.5873 -0.1649 1.1564 C 0 0 0 0 0 0 2.4000 0.3389 0.5989 C 0 0 0 0 0 0 1.1892 0.6913 1.1544 N 0 0 0 0 0 0 0.9718 0.6445 2.1504 H 0 0 0 0 0 0 -1.5268 0.9634 2.8412 N 0 0 1 0 0 0 -0.6252 0.8951 4.2894 S 0 0 0 0 0 0 -1.0857 -0.2999 5.0060 O 0 0 0 0 0 0 0.7852 1.0522 3.9065 O 0 0 0 0 0 0 -1.1629 2.3445 5.1966 C 0 0 0 0 0 0 -0.2553 3.3929 5.4438 C 0 0 0 0 0 0 -0.6839 4.5347 6.1497 C 0 0 0 0 0 0 -2.0195 4.6289 6.5969 C 0 0 0 0 0 0 -2.9238 3.5751 6.3433 C 0 0 0 0 0 0 -2.4948 2.4292 5.6443 C 0 0 0 0 0 0 -2.4815 5.8577 7.3524 C 0 0 0 0 0 0 -6.6342 9.1909 2.0557 C 0 0 0 0 0 0 -0.6494 6.4020 2.1756 H 0 0 0 0 0 0 -1.3141 7.9663 2.6429 H 0 0 0 0 0 0 -0.4172 7.0026 3.8144 H 0 0 0 0 0 0 -2.8600 6.8097 4.2709 H 0 0 0 0 0 0 -2.2130 5.2672 3.8048 H 0 0 0 0 0 0 -4.5045 7.9318 2.9560 H 0 0 0 0 0 0 -8.1935 8.6459 -0.1051 H 0 0 0 0 0 0 -4.2806 4.3090 -0.4376 H 0 0 0 0 0 0 -1.3338 2.3993 -0.2263 H 0 0 0 0 0 0 -1.7835 0.7968 0.2468 H 0 0 0 0 0 0 0.5386 1.3829 -1.9884 H 0 0 0 0 0 0 3.3164 0.4877 -2.6776 H 0 0 0 0 0 0 5.4238 -0.4059 -1.7116 H 0 0 0 0 0 0 5.6026 -0.8248 0.7348 H 0 0 0 0 0 0 3.6519 -0.3438 2.2192 H 0 0 0 0 0 0 -2.5179 0.8083 3.0335 H 0 0 0 0 0 0 0.7657 3.3130 5.0988 H 0 0 0 0 0 0 0.0161 5.3347 6.3455 H 0 0 0 0 0 0 -3.9473 3.6376 6.6855 H 0 0 0 0 0 0 -3.1780 1.6155 5.4482 H 0 0 0 0 0 0 -2.3508 5.7110 8.4250 H 0 0 0 0 0 0 -1.9110 6.7380 7.0544 H 0 0 0 0 0 0 -3.5356 6.0602 7.1598 H 0 0 0 0 0 0 -6.7763 8.7893 3.0595 H 0 0 0 0 0 0 -5.7347 9.8074 2.0496 H 0 0 0 0 0 0 -7.4827 9.8391 1.8338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 11 1 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 48 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 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 30 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 61 1 0 0 0 40 62 1 0 0 0 40 63 1 0 0 0 40 64 1 0 0 0 41 65 1 0 0 0 41 66 1 0 0 0 41 67 1 0 0 0 M END > ZINC03189182 > 17_S_30_15_19_18 > -15.2147 > 5.28879e-05 > 1 > 17_S_30_15_19_18 > 30_S_31_17_57 $$$$ ZINC03189733 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 0.5557 -6.4568 2.0584 C 0 0 0 0 0 0 0.8336 -4.9550 1.9313 C 0 0 0 0 0 0 2.2502 -4.7257 1.6078 N 0 0 0 0 0 0 3.1696 -4.4677 2.7282 C 0 0 0 0 0 0 3.0284 -3.0386 3.2763 C 0 0 0 0 0 0 2.7473 -4.4604 -0.0347 S 0 0 0 0 0 0 1.7448 -5.0982 -0.9004 O 0 0 0 0 0 0 4.1678 -4.8301 -0.1266 O 0 0 0 0 0 0 2.6044 -2.6823 -0.2152 C 0 0 0 0 0 0 3.7673 -1.8896 -0.2785 C 0 0 0 0 0 0 3.6521 -0.4902 -0.3899 C 0 0 0 0 0 0 2.3772 0.1101 -0.4276 C 0 0 0 0 0 0 1.2076 -0.6838 -0.3515 C 0 0 0 0 0 0 1.3298 -2.0875 -0.2668 C 0 0 0 0 0 0 -0.1539 -0.0590 -0.3893 C 0 0 0 0 0 0 -1.1066 -0.6321 -0.9124 O 0 0 0 0 0 0 -0.2635 1.0910 0.2826 N 0 0 0 0 0 0 -1.4147 1.9925 0.2956 C 0 0 1 0 0 0 -2.2054 1.4583 0.8190 H 0 0 0 0 0 0 -1.1247 3.2674 1.1186 C 0 0 0 0 0 0 -0.4456 2.9814 2.4280 C 0 0 0 0 0 0 -1.0519 2.7327 3.6335 C 0 0 0 0 0 0 -0.0748 2.4714 4.5807 N 0 0 0 0 0 0 -0.2748 2.2610 5.5478 H 0 0 0 0 0 0 1.1841 2.5490 4.0223 C 0 0 0 0 0 0 0.9722 2.8907 2.6553 C 0 0 0 0 0 0 2.1172 3.0457 1.8390 C 0 0 0 0 0 0 3.4135 2.8520 2.3590 C 0 0 0 0 0 0 3.5923 2.5056 3.7125 C 0 0 0 0 0 0 2.4717 2.3562 4.5510 C 0 0 0 0 0 0 -1.8603 2.2979 -1.1152 C 0 0 0 0 0 0 -1.0987 3.0110 -1.9499 N 0 0 0 0 0 0 -1.8151 3.1020 -3.1156 N 0 0 0 0 0 0 -2.9358 2.4105 -2.9020 C 0 0 0 0 0 0 -3.0195 1.8656 -1.6643 N 0 0 0 0 0 0 -4.0750 1.0657 -1.0404 C 0 0 0 0 0 0 -4.9804 0.3078 -2.0246 C 0 0 0 0 0 0 -5.9984 1.1842 -2.7760 C 0 0 0 0 0 0 -5.4188 2.4645 -3.3984 C 0 0 0 0 0 0 -3.9981 2.2853 -3.9508 C 0 0 0 0 0 0 1.1516 -6.9069 2.8525 H 0 0 0 0 0 0 -0.4948 -6.6413 2.2829 H 0 0 0 0 0 0 0.7912 -6.9764 1.1285 H 0 0 0 0 0 0 0.5627 -4.4425 2.8537 H 0 0 0 0 0 0 0.2048 -4.5354 1.1460 H 0 0 0 0 0 0 2.9801 -5.1932 3.5199 H 0 0 0 0 0 0 4.1960 -4.6411 2.4014 H 0 0 0 0 0 0 3.2633 -2.2914 2.5196 H 0 0 0 0 0 0 2.0223 -2.8377 3.6429 H 0 0 0 0 0 0 3.7149 -2.8809 4.1083 H 0 0 0 0 0 0 4.7392 -2.3603 -0.2418 H 0 0 0 0 0 0 4.5409 0.1218 -0.4491 H 0 0 0 0 0 0 2.3055 1.1837 -0.5300 H 0 0 0 0 0 0 0.4496 -2.7128 -0.2348 H 0 0 0 0 0 0 0.5634 1.4238 0.7514 H 0 0 0 0 0 0 -0.4913 3.9368 0.5344 H 0 0 0 0 0 0 -2.0531 3.8172 1.2763 H 0 0 0 0 0 0 -2.1026 2.7126 3.8919 H 0 0 0 0 0 0 1.9962 3.3287 0.8035 H 0 0 0 0 0 0 4.2763 2.9784 1.7190 H 0 0 0 0 0 0 4.5891 2.3628 4.1071 H 0 0 0 0 0 0 2.6050 2.0975 5.5904 H 0 0 0 0 0 0 -4.6649 1.7113 -0.3894 H 0 0 0 0 0 0 -3.6009 0.3174 -0.4057 H 0 0 0 0 0 0 -5.5321 -0.4567 -1.4760 H 0 0 0 0 0 0 -4.3591 -0.2458 -2.7307 H 0 0 0 0 0 0 -6.8153 1.4572 -2.1067 H 0 0 0 0 0 0 -6.4516 0.5778 -3.5617 H 0 0 0 0 0 0 -5.4272 3.2832 -2.6771 H 0 0 0 0 0 0 -6.0811 2.7767 -4.2066 H 0 0 0 0 0 0 -3.8135 3.0584 -4.6979 H 0 0 0 0 0 0 -3.8847 1.3340 -4.4708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 48 1 0 0 0 5 49 1 0 0 0 5 50 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 51 1 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 12 13 2 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 54 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 31 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 58 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 59 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 40 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 40 71 1 0 0 0 40 72 1 0 0 0 M END > ZINC03189733 > 18_S_17_31_20_19 > -14.7826 > 9.27862e-05 > 1 > 18_S_17_31_20_19 $$$$ ZINC03192072 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 1.8833 1.3988 0.1501 C 0 0 0 0 0 0 0.3684 1.1402 0.1421 C 0 0 0 0 0 0 0.0491 -0.2909 0.0087 N 0 0 0 0 0 0 0.2304 -1.1375 1.1984 C 0 0 0 0 0 0 -1.0923 -1.2693 1.9613 C 0 0 0 0 0 0 -0.1976 -1.0087 -1.5526 S 0 0 0 0 0 0 -0.8136 -2.3260 -1.3346 O 0 0 0 0 0 0 -0.8541 -0.0024 -2.4007 O 0 0 0 0 0 0 1.4724 -1.2623 -2.1538 C 0 0 0 0 0 0 1.9874 -0.4327 -3.1691 C 0 0 0 0 0 0 3.3095 -0.6203 -3.6182 C 0 0 0 0 0 0 4.1067 -1.6382 -3.0561 C 0 0 0 0 0 0 3.5828 -2.4890 -2.0528 C 0 0 0 0 0 0 2.2610 -2.2876 -1.6001 C 0 0 0 0 0 0 4.4164 -3.5721 -1.4363 C 0 0 0 0 0 0 4.2327 -3.9289 -0.2742 O 0 0 0 0 0 0 5.2721 -4.1745 -2.2690 N 0 0 0 0 0 0 6.2849 -5.1737 -1.9264 C 0 0 1 0 0 0 5.7291 -6.0802 -1.6831 H 0 0 0 0 0 0 7.1986 -5.4972 -3.1283 C 0 0 0 0 0 0 6.4513 -5.6152 -4.4261 C 0 0 0 0 0 0 5.8465 -6.7381 -4.9319 C 0 0 0 0 0 0 5.2289 -6.4128 -6.1289 N 0 0 0 0 0 0 4.7118 -7.0739 -6.6904 H 0 0 0 0 0 0 5.4202 -5.0816 -6.4351 C 0 0 0 0 0 0 6.2089 -4.5574 -5.3706 C 0 0 0 0 0 0 6.5610 -3.1890 -5.4351 C 0 0 0 0 0 0 6.1351 -2.3774 -6.5067 C 0 0 0 0 0 0 5.3501 -2.9212 -7.5420 C 0 0 0 0 0 0 4.9921 -4.2820 -7.5084 C 0 0 0 0 0 0 7.0603 -4.7621 -0.7038 C 0 0 0 0 0 0 7.8945 -3.7078 -0.6506 N 0 0 0 0 0 0 8.3690 -3.6563 0.6579 N 0 0 0 0 0 0 7.7529 -4.6740 1.2523 C 0 0 0 0 0 0 6.9565 -5.3827 0.4819 N 0 0 0 0 0 0 6.2572 -6.4765 1.0893 C 0 0 0 0 0 0 6.7785 -6.4131 2.5508 C 0 0 0 0 0 0 7.7512 -5.2017 2.6332 C 0 0 0 0 0 0 2.0868 2.4643 0.2579 H 0 0 0 0 0 0 2.3826 0.8888 0.9733 H 0 0 0 0 0 0 2.3529 1.0736 -0.7770 H 0 0 0 0 0 0 -0.0994 1.6931 -0.6737 H 0 0 0 0 0 0 -0.0806 1.5218 1.0596 H 0 0 0 0 0 0 0.5756 -2.1265 0.8974 H 0 0 0 0 0 0 1.0012 -0.7261 1.8494 H 0 0 0 0 0 0 -0.9745 -1.9069 2.8374 H 0 0 0 0 0 0 -1.4549 -0.2989 2.3004 H 0 0 0 0 0 0 -1.8636 -1.7128 1.3301 H 0 0 0 0 0 0 1.3690 0.3478 -3.5883 H 0 0 0 0 0 0 3.7140 0.0199 -4.3892 H 0 0 0 0 0 0 5.1253 -1.7524 -3.3983 H 0 0 0 0 0 0 1.8443 -2.9205 -0.8303 H 0 0 0 0 0 0 5.2749 -3.8572 -3.2252 H 0 0 0 0 0 0 7.9478 -4.7101 -3.2270 H 0 0 0 0 0 0 7.7649 -6.4060 -2.9224 H 0 0 0 0 0 0 5.7974 -7.7423 -4.5313 H 0 0 0 0 0 0 7.1733 -2.7618 -4.6541 H 0 0 0 0 0 0 6.4178 -1.3339 -6.5393 H 0 0 0 0 0 0 5.0279 -2.2954 -8.3631 H 0 0 0 0 0 0 4.3930 -4.7031 -8.3014 H 0 0 0 0 0 0 6.5169 -7.4089 0.5875 H 0 0 0 0 0 0 5.1821 -6.3029 1.0210 H 0 0 0 0 0 0 7.2951 -7.3366 2.8140 H 0 0 0 0 0 0 5.9515 -6.2923 3.2513 H 0 0 0 0 0 0 8.7609 -5.4965 2.9190 H 0 0 0 0 0 0 7.3953 -4.4322 3.3186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 5 48 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 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 31 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 56 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 57 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 38 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC03192072 > 18_S_17_31_20_19 > -10.6295 > 8.90858e-05 > 1 > 18_S_17_31_20_19 $$$$ ZINC03201007 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -2.4662 6.2298 -1.0672 C 0 0 0 0 0 0 -2.6455 5.4740 0.2554 C 0 0 0 0 0 0 -2.4191 4.0357 0.0991 N 0 0 0 0 0 0 -3.6580 3.2864 -0.1417 C 0 0 0 0 0 0 -4.1927 2.4799 1.0357 C 0 0 0 0 0 0 -5.0554 1.3914 0.7886 C 0 0 0 0 0 0 -5.5680 0.6314 1.8582 C 0 0 0 0 0 0 -5.2228 0.9579 3.1835 C 0 0 0 0 0 0 -4.3663 2.0459 3.4383 C 0 0 0 0 0 0 -3.8548 2.8059 2.3685 C 0 0 0 0 0 0 -1.1926 3.4473 0.1999 C 0 0 0 0 0 0 -1.0524 2.0374 0.2026 C 0 0 0 0 0 0 0.2126 1.4278 0.3097 C 0 0 0 0 0 0 1.3792 2.2108 0.4130 C 0 0 0 0 0 0 1.2549 3.6167 0.4058 C 0 0 0 0 0 0 -0.0116 4.2234 0.3011 C 0 0 0 0 0 0 2.6879 1.5477 0.5251 C 0 0 0 0 0 0 3.7847 2.2111 0.6203 N 0 0 0 0 0 0 4.9355 1.5036 0.7207 N 0 0 0 0 0 0 6.1547 2.0581 0.7945 C 0 0 0 0 0 0 6.3725 3.2662 0.7168 O 0 0 0 0 0 0 7.2930 1.0882 0.9073 C 0 0 0 0 0 0 7.1918 -0.0775 1.7049 C 0 0 0 0 0 0 8.2874 -0.9575 1.8251 C 0 0 0 0 0 0 9.4977 -0.6700 1.1635 C 0 0 0 0 0 0 9.6066 0.5014 0.3894 C 0 0 0 0 0 0 8.5097 1.3710 0.2497 C 0 0 0 0 0 0 11.1508 0.8883 -0.4334 S 0 0 0 0 0 0 11.9558 -0.3398 -0.5079 O 0 0 0 0 0 0 10.8476 1.6595 -1.6474 O 0 0 0 0 0 0 11.9519 1.9574 0.6652 N 0 0 0 0 0 0 11.4806 3.3488 0.7960 C 0 0 0 0 0 0 10.6520 3.5431 2.0817 C 0 0 0 0 0 0 11.3679 3.0604 3.2122 O 0 0 0 0 0 0 11.6522 1.6713 3.1115 C 0 0 0 0 0 0 12.5532 1.4080 1.8920 C 0 0 0 0 0 0 -3.1715 5.8784 -1.8204 H 0 0 0 0 0 0 -2.6363 7.2975 -0.9278 H 0 0 0 0 0 0 -1.4613 6.1050 -1.4703 H 0 0 0 0 0 0 -3.6513 5.6522 0.6398 H 0 0 0 0 0 0 -1.9843 5.8811 1.0209 H 0 0 0 0 0 0 -4.4520 3.9588 -0.4702 H 0 0 0 0 0 0 -3.4952 2.6134 -0.9847 H 0 0 0 0 0 0 -5.3273 1.1354 -0.2252 H 0 0 0 0 0 0 -6.2277 -0.2014 1.6620 H 0 0 0 0 0 0 -5.6161 0.3759 4.0044 H 0 0 0 0 0 0 -4.1009 2.2996 4.4543 H 0 0 0 0 0 0 -3.1975 3.6382 2.5745 H 0 0 0 0 0 0 -1.9127 1.3900 0.1351 H 0 0 0 0 0 0 0.2741 0.3495 0.3141 H 0 0 0 0 0 0 2.1322 4.2440 0.4797 H 0 0 0 0 0 0 -0.0448 5.3011 0.2927 H 0 0 0 0 0 0 2.7040 0.4565 0.5248 H 0 0 0 0 0 0 4.8494 0.5002 0.7263 H 0 0 0 0 0 0 6.2811 -0.2975 2.2442 H 0 0 0 0 0 0 8.2044 -1.8478 2.4325 H 0 0 0 0 0 0 10.3459 -1.3340 1.2506 H 0 0 0 0 0 0 8.6128 2.2631 -0.3531 H 0 0 0 0 0 0 12.3516 4.0038 0.8267 H 0 0 0 0 0 0 10.9059 3.6448 -0.0824 H 0 0 0 0 0 0 9.6868 3.0423 2.0159 H 0 0 0 0 0 0 10.4384 4.6022 2.2276 H 0 0 0 0 0 0 10.7242 1.1023 3.0508 H 0 0 0 0 0 0 12.1571 1.3497 4.0227 H 0 0 0 0 0 0 12.7507 0.3416 1.7790 H 0 0 0 0 0 0 13.5213 1.8856 2.0457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 54 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 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 M END > ZINC03201007 > 7.68995 > 9.11065e-05 > 1 $$$$ ZINC03207254 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -1.8860 8.1948 3.0830 C 0 0 0 0 0 0 -1.7791 7.0540 2.0590 C 0 0 0 0 0 0 -3.0005 6.2239 2.0018 N 0 0 0 0 0 0 -3.5000 5.6515 3.2714 C 0 0 0 0 0 0 -2.4324 4.8481 4.0327 C 0 0 0 0 0 0 -3.3744 5.4164 0.5073 S 0 0 0 0 0 0 -3.0594 6.3456 -0.5881 O 0 0 0 0 0 0 -4.7200 4.8367 0.6332 O 0 0 0 0 0 0 -2.1776 4.0854 0.4725 C 0 0 0 0 0 0 -2.5138 2.8194 0.9870 C 0 0 0 0 0 0 -1.5401 1.8004 1.0190 C 0 0 0 0 0 0 -0.2369 2.0356 0.5225 C 0 0 0 0 0 0 0.0748 3.3049 -0.0247 C 0 0 0 0 0 0 -0.8932 4.3276 -0.0480 C 0 0 0 0 0 0 0.8202 0.9806 0.6893 C 0 0 0 0 0 0 0.7491 0.1666 1.6069 O 0 0 0 0 0 0 1.8361 1.0091 -0.1829 N 0 0 0 0 0 0 3.0960 0.2896 0.0131 C 0 0 0 0 0 0 4.2397 1.2363 0.4349 C 0 0 0 0 0 0 3.8180 2.1266 1.4655 O 0 0 0 0 0 0 3.5028 3.4095 1.1707 C 0 0 0 0 0 0 3.7073 3.9048 0.0618 O 0 0 0 0 0 0 2.7743 4.1017 2.2807 C 0 0 0 0 0 0 2.0472 3.3033 3.1937 C 0 0 0 0 0 0 1.2442 3.9018 4.1748 C 0 0 0 0 0 0 1.1628 5.2376 4.2964 N 0 0 0 0 0 0 1.8603 6.0283 3.4643 C 0 0 0 0 0 0 2.6895 5.5184 2.4271 C 0 0 0 0 0 0 3.3909 6.4377 1.6013 C 0 0 0 0 0 0 3.2568 7.8261 1.7848 C 0 0 0 0 0 0 2.4263 8.3226 2.8008 C 0 0 0 0 0 0 1.7398 7.4212 3.6310 C 0 0 0 0 0 0 0.4052 3.1148 5.1049 C 0 0 0 0 0 0 -0.1722 1.8878 4.7026 C 0 0 0 0 0 0 -0.9815 1.1405 5.5803 C 0 0 0 0 0 0 -1.2267 1.6107 6.8832 C 0 0 0 0 0 0 -0.6611 2.8284 7.3030 C 0 0 0 0 0 0 0.1472 3.5705 6.4193 C 0 0 0 0 0 0 -1.9350 7.8271 4.1073 H 0 0 0 0 0 0 -1.0153 8.8472 3.0170 H 0 0 0 0 0 0 -2.7700 8.8056 2.8975 H 0 0 0 0 0 0 -0.9150 6.4232 2.2699 H 0 0 0 0 0 0 -1.5999 7.4936 1.0773 H 0 0 0 0 0 0 -3.8817 6.4548 3.9014 H 0 0 0 0 0 0 -4.3596 5.0117 3.0706 H 0 0 0 0 0 0 -1.9921 4.0670 3.4156 H 0 0 0 0 0 0 -1.6230 5.4820 4.3922 H 0 0 0 0 0 0 -2.8660 4.3632 4.9076 H 0 0 0 0 0 0 -3.5048 2.6507 1.3835 H 0 0 0 0 0 0 -1.7869 0.8415 1.4540 H 0 0 0 0 0 0 1.0628 3.5283 -0.3972 H 0 0 0 0 0 0 -0.6542 5.3060 -0.4398 H 0 0 0 0 0 0 1.7885 1.6861 -0.9285 H 0 0 0 0 0 0 2.9864 -0.4938 0.7658 H 0 0 0 0 0 0 3.3616 -0.2229 -0.9116 H 0 0 0 0 0 0 5.0769 0.6475 0.8103 H 0 0 0 0 0 0 4.6213 1.7724 -0.4351 H 0 0 0 0 0 0 2.0713 2.2239 3.1311 H 0 0 0 0 0 0 4.0533 6.1134 0.8150 H 0 0 0 0 0 0 3.7968 8.5118 1.1450 H 0 0 0 0 0 0 2.3210 9.3883 2.9474 H 0 0 0 0 0 0 1.1047 7.7925 4.4201 H 0 0 0 0 0 0 -0.0083 1.5156 3.7028 H 0 0 0 0 0 0 -1.4140 0.2069 5.2501 H 0 0 0 0 0 0 -1.8473 1.0391 7.5584 H 0 0 0 0 0 0 -0.8462 3.1956 8.3020 H 0 0 0 0 0 0 0.5750 4.5062 6.7494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 5 48 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 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 19 57 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 58 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 26 27 2 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC03207254 > -48.8532 > 0.000112291 > 1 $$$$ ZINC03213152 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 2.2316 1.9519 -1.9632 C 0 0 0 0 0 0 0.8956 1.4768 -2.0334 O 0 0 0 0 0 0 0.6037 0.2533 -1.4654 C 0 0 0 0 0 0 1.5780 -0.6022 -0.8988 C 0 0 0 0 0 0 1.2251 -1.8432 -0.3247 C 0 0 0 0 0 0 -0.1349 -2.2221 -0.3240 C 0 0 0 0 0 0 -1.1308 -1.3885 -0.8864 C 0 0 0 0 0 0 -0.7483 -0.1566 -1.4595 C 0 0 0 0 0 0 -1.7141 0.6570 -1.9929 O 0 0 0 0 0 0 -1.8159 0.5554 -3.4028 C 0 0 0 0 0 0 -2.4726 -1.7096 -0.9203 O 0 0 0 0 0 0 -2.9017 -2.9040 -0.2856 C 0 0 0 0 0 0 2.2572 -2.7301 0.2512 C 0 0 0 0 0 0 2.1728 -4.1294 0.1722 C 0 0 0 0 0 0 3.1987 -4.9241 0.7276 C 0 0 0 0 0 0 4.2902 -4.2716 1.3643 C 0 0 0 0 0 0 5.3669 -4.9724 1.9684 C 0 0 0 0 0 0 6.4181 -4.2763 2.5927 C 0 0 0 0 0 0 6.4075 -2.8726 2.6249 C 0 0 0 0 0 0 5.3415 -2.1743 2.0313 C 0 0 0 0 0 0 4.2804 -2.8510 1.4000 C 0 0 0 0 0 0 3.2885 -2.1192 0.8592 N 0 0 0 0 0 0 3.0884 -6.4164 0.6053 C 0 0 0 0 0 0 4.0298 -7.1057 0.2194 O 0 0 0 0 0 0 1.8905 -6.8898 0.9847 N 0 0 0 0 0 0 1.4175 -8.2283 0.9965 C 0 0 0 0 0 0 0.3345 -8.5283 1.8529 C 0 0 0 0 0 0 -0.1962 -9.8329 1.9021 C 0 0 0 0 0 0 0.3468 -10.8379 1.0803 C 0 0 0 0 0 0 1.4190 -10.5515 0.2156 C 0 0 0 0 0 0 1.9517 -9.2478 0.1690 C 0 0 0 0 0 0 -0.3049 -12.5044 1.1588 S 0 0 0 0 0 0 -1.0583 -12.6527 2.4121 O 0 0 0 0 0 0 -0.9151 -12.8336 -0.1355 O 0 0 0 0 0 0 1.1064 -13.4593 1.2963 N 0 0 1 0 0 0 1.8803 -13.4172 2.5332 C 0 0 0 0 0 0 2.5700 -14.7234 2.7603 C 0 0 0 0 0 0 3.6249 -15.1019 3.5434 C 0 0 0 0 0 0 3.8037 -16.4976 3.3327 C 0 0 0 0 0 0 2.8417 -16.8709 2.4379 C 0 0 0 0 0 0 2.0798 -15.8019 2.0798 O 0 0 0 0 0 0 2.2834 2.9447 -2.4100 H 0 0 0 0 0 0 2.5717 2.0375 -0.9302 H 0 0 0 0 0 0 2.9138 1.3058 -2.5173 H 0 0 0 0 0 0 2.6215 -0.3274 -0.8913 H 0 0 0 0 0 0 -0.3985 -3.1638 0.1280 H 0 0 0 0 0 0 -0.8967 0.8727 -3.8965 H 0 0 0 0 0 0 -2.0407 -0.4678 -3.7072 H 0 0 0 0 0 0 -2.6236 1.1956 -3.7566 H 0 0 0 0 0 0 -2.6560 -2.9017 0.7772 H 0 0 0 0 0 0 -3.9850 -2.9863 -0.3725 H 0 0 0 0 0 0 -2.4658 -3.7850 -0.7582 H 0 0 0 0 0 0 1.3532 -4.5873 -0.3630 H 0 0 0 0 0 0 5.4155 -6.0510 1.9617 H 0 0 0 0 0 0 7.2360 -4.8220 3.0444 H 0 0 0 0 0 0 7.2132 -2.3328 3.1022 H 0 0 0 0 0 0 5.3254 -1.0958 2.0542 H 0 0 0 0 0 0 1.2810 -6.1854 1.3680 H 0 0 0 0 0 0 -0.0942 -7.7662 2.4878 H 0 0 0 0 0 0 -1.0179 -10.0698 2.5628 H 0 0 0 0 0 0 1.8218 -11.3350 -0.4102 H 0 0 0 0 0 0 2.7648 -9.0520 -0.5151 H 0 0 0 0 0 0 0.9242 -14.4236 1.0184 H 0 0 0 0 0 0 2.6024 -12.6021 2.4814 H 0 0 0 0 0 0 1.2212 -13.2120 3.3778 H 0 0 0 0 0 0 4.1989 -14.4536 4.1895 H 0 0 0 0 0 0 4.5416 -17.1481 3.7800 H 0 0 0 0 0 0 2.5706 -17.8085 1.9734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 46 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 47 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 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 58 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 37 41 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 40 2 0 0 0 39 67 1 0 0 0 40 41 1 0 0 0 40 68 1 0 0 0 M END > ZINC03213152 > -40.5312 > 9.05209e-05 > 1 > 35_R_32_36_63 $$$$ ZINC03214268 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 4.4394 -0.3877 3.4561 C 0 0 0 0 0 0 4.5303 0.7789 2.4647 C 0 0 0 0 0 0 3.4773 0.6905 1.3665 C 0 0 0 0 0 0 3.8700 0.1780 0.1123 C 0 0 0 0 0 0 2.9357 0.0337 -0.9275 C 0 0 0 0 0 0 1.5923 0.3875 -0.7169 C 0 0 0 0 0 0 1.1739 0.8959 0.5297 C 0 0 0 0 0 0 2.1231 1.0746 1.5706 C 0 0 0 0 0 0 1.6759 1.5650 2.8222 N 0 0 0 0 0 0 1.9074 2.7918 3.3155 C 0 0 0 0 0 0 2.6764 3.6038 2.8052 O 0 0 0 0 0 0 1.1646 3.1489 4.5994 C 0 0 0 0 0 0 -0.2012 2.7811 4.4520 O 0 0 0 0 0 0 -1.0465 2.9470 5.4790 C 0 0 0 0 0 0 -0.7005 3.3572 6.5862 O 0 0 0 0 0 0 -2.4462 2.5699 5.1413 C 0 0 0 0 0 0 -2.8464 2.2847 3.8120 C 0 0 0 0 0 0 -4.1822 1.9399 3.5226 C 0 0 0 0 0 0 -5.1342 1.8850 4.5583 C 0 0 0 0 0 0 -4.7470 2.1850 5.8780 C 0 0 0 0 0 0 -3.4093 2.5099 6.1744 C 0 0 0 0 0 0 -5.9702 2.1424 7.1908 S 0 0 0 0 0 0 -6.9568 1.1029 6.8622 O 0 0 0 0 0 0 -5.2726 2.1301 8.4851 O 0 0 0 0 0 0 -6.7793 3.6673 7.0610 N 0 0 1 0 0 0 -6.1535 4.8890 7.5865 C 0 0 0 0 0 0 -5.2423 5.5383 6.5270 C 0 0 0 0 0 0 -5.8321 5.5274 5.1222 C 0 0 0 0 0 0 -5.2155 6.2827 4.1034 C 0 0 0 0 0 0 -5.7277 6.2553 2.7923 C 0 0 0 0 0 0 -6.8584 5.4717 2.4936 C 0 0 0 0 0 0 -7.4773 4.7137 3.5058 C 0 0 0 0 0 0 -6.9661 4.7331 4.8197 C 0 0 0 0 0 0 -7.6505 3.9169 5.9073 C 0 0 0 0 0 0 -0.2966 1.2504 0.7088 C 0 0 0 0 0 0 -0.5801 2.7304 0.4238 C 0 0 0 0 0 0 4.5680 -1.3436 2.9476 H 0 0 0 0 0 0 5.2132 -0.3093 4.2199 H 0 0 0 0 0 0 3.4739 -0.4052 3.9611 H 0 0 0 0 0 0 5.5212 0.7856 2.0094 H 0 0 0 0 0 0 4.4576 1.7292 2.9898 H 0 0 0 0 0 0 4.8960 -0.1145 -0.0575 H 0 0 0 0 0 0 3.2488 -0.3569 -1.8849 H 0 0 0 0 0 0 0.8814 0.2654 -1.5211 H 0 0 0 0 0 0 0.9473 1.0416 3.2797 H 0 0 0 0 0 0 1.6275 2.6199 5.4344 H 0 0 0 0 0 0 1.2533 4.2204 4.7894 H 0 0 0 0 0 0 -2.1384 2.3384 2.9982 H 0 0 0 0 0 0 -4.4800 1.7269 2.5059 H 0 0 0 0 0 0 -6.1623 1.6283 4.3496 H 0 0 0 0 0 0 -3.1360 2.7256 7.1982 H 0 0 0 0 0 0 -6.9463 5.5868 7.8584 H 0 0 0 0 0 0 -5.6033 4.6757 8.5039 H 0 0 0 0 0 0 -4.2795 5.0317 6.4971 H 0 0 0 0 0 0 -5.0279 6.5677 6.8168 H 0 0 0 0 0 0 -4.3436 6.8823 4.3227 H 0 0 0 0 0 0 -5.2526 6.8362 2.0150 H 0 0 0 0 0 0 -7.2522 5.4540 1.4876 H 0 0 0 0 0 0 -8.3468 4.1171 3.2696 H 0 0 0 0 0 0 -8.0093 2.9714 5.4989 H 0 0 0 0 0 0 -8.5338 4.4606 6.2434 H 0 0 0 0 0 0 -0.8946 0.6334 0.0369 H 0 0 0 0 0 0 -0.6261 0.9860 1.7130 H 0 0 0 0 0 0 -0.0204 3.3804 1.0965 H 0 0 0 0 0 0 -0.2977 2.9922 -0.5964 H 0 0 0 0 0 0 -1.6392 2.9578 0.5446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 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 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 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 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 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 34 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 M END > ZINC03214268 > -11.7386 > 8.19394e-05 > 1 > 25_S_22_34_26 $$$$ ZINC03214273 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 6.5805 -3.4114 3.9209 C 0 0 0 0 0 0 7.6511 -4.3499 3.3527 C 0 0 0 0 0 0 7.8982 -5.5551 4.2494 C 0 0 0 0 0 0 7.1269 -6.7164 4.0402 C 0 0 0 0 0 0 7.3192 -7.8538 4.8433 C 0 0 0 0 0 0 8.2824 -7.8357 5.8670 C 0 0 0 0 0 0 9.0654 -6.6850 6.0951 C 0 0 0 0 0 0 8.8807 -5.5408 5.2736 C 0 0 0 0 0 0 9.6112 -4.3525 5.5122 N 0 0 0 0 0 0 10.8621 -4.1113 5.0926 C 0 0 0 0 0 0 11.5848 -4.9606 4.5750 O 0 0 0 0 0 0 11.3992 -2.6915 5.3014 C 0 0 0 0 0 0 10.7215 -1.7651 4.4525 O 0 0 0 0 0 0 9.5589 -1.2112 4.8255 C 0 0 0 0 0 0 8.9430 -1.5013 5.8513 O 0 0 0 0 0 0 8.9826 -0.2270 3.8057 C 0 0 0 0 0 0 9.7715 1.0909 3.5697 C 0 0 1 0 0 0 9.1394 1.6998 2.9219 H 0 0 0 0 0 0 9.9108 1.9492 4.8347 C 0 0 0 0 0 0 8.7723 2.2306 5.6234 C 0 0 0 0 0 0 8.8844 3.0043 6.7941 C 0 0 0 0 0 0 10.1362 3.5134 7.1845 C 0 0 0 0 0 0 11.2746 3.2534 6.3998 C 0 0 0 0 0 0 11.1661 2.4758 5.2279 C 0 0 0 0 0 0 12.3947 2.2327 4.3726 C 0 0 0 0 0 0 12.2970 0.9184 3.5949 C 0 0 0 0 0 0 11.0421 0.8969 2.8258 N 0 0 1 0 0 0 11.0396 0.5040 1.1378 S 0 0 0 0 0 0 9.7865 1.0242 0.5715 O 0 0 0 0 0 0 12.3409 0.9121 0.5900 O 0 0 0 0 0 0 10.9663 -1.2896 1.1107 C 0 0 0 0 0 0 12.0493 -2.0447 1.6034 C 0 0 0 0 0 0 11.9844 -3.4539 1.5822 C 0 0 0 0 0 0 10.8469 -4.1000 1.0587 C 0 0 0 0 0 0 9.7703 -3.3416 0.5593 C 0 0 0 0 0 0 9.8269 -1.9336 0.5860 C 0 0 0 0 0 0 10.7867 -5.4501 1.0272 F 0 0 0 0 0 0 10.0741 -6.7112 7.2358 C 0 0 0 0 0 0 9.5401 -6.0324 8.5032 C 0 0 0 0 0 0 5.6255 -3.9271 4.0258 H 0 0 0 0 0 0 6.8625 -3.0372 4.9050 H 0 0 0 0 0 0 6.4260 -2.5530 3.2673 H 0 0 0 0 0 0 8.5803 -3.8067 3.1855 H 0 0 0 0 0 0 7.3426 -4.7022 2.3677 H 0 0 0 0 0 0 6.3808 -6.7395 3.2594 H 0 0 0 0 0 0 6.7249 -8.7404 4.6763 H 0 0 0 0 0 0 8.4141 -8.7130 6.4834 H 0 0 0 0 0 0 9.0917 -3.5560 5.8601 H 0 0 0 0 0 0 12.4584 -2.6735 5.0433 H 0 0 0 0 0 0 11.3340 -2.4117 6.3548 H 0 0 0 0 0 0 7.9707 0.0136 4.1290 H 0 0 0 0 0 0 8.8592 -0.7554 2.8630 H 0 0 0 0 0 0 7.8006 1.8556 5.3388 H 0 0 0 0 0 0 8.0082 3.2100 7.3919 H 0 0 0 0 0 0 10.2216 4.1106 8.0808 H 0 0 0 0 0 0 12.2300 3.6608 6.6979 H 0 0 0 0 0 0 12.5003 3.0678 3.6786 H 0 0 0 0 0 0 13.2882 2.2272 4.9980 H 0 0 0 0 0 0 13.1562 0.8193 2.9317 H 0 0 0 0 0 0 12.3351 0.0779 4.2828 H 0 0 0 0 0 0 12.9192 -1.5391 1.9945 H 0 0 0 0 0 0 12.8010 -4.0471 1.9683 H 0 0 0 0 0 0 8.9055 -3.8461 0.1542 H 0 0 0 0 0 0 9.0067 -1.3468 0.1986 H 0 0 0 0 0 0 10.3309 -7.7467 7.4617 H 0 0 0 0 0 0 11.0086 -6.2487 6.9214 H 0 0 0 0 0 0 10.2747 -6.0770 9.3072 H 0 0 0 0 0 0 9.3066 -4.9832 8.3230 H 0 0 0 0 0 0 8.6307 -6.5209 8.8543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 47 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 48 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 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 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 27 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 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 M END > ZINC03214273 > 17_S_27_19_16_18 > -14.0267 > 7.57573e-05 > 1 > 17_S_27_19_16_18 > 27_R_28_17_26 $$$$ ZINC03214806 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 6.4993 -3.2509 4.1334 C 0 0 0 0 0 0 7.4742 -4.2228 3.4588 C 0 0 0 0 0 0 7.7328 -5.4609 4.3066 C 0 0 0 0 0 0 6.8837 -6.5743 4.1428 C 0 0 0 0 0 0 7.0788 -7.7378 4.9066 C 0 0 0 0 0 0 8.1219 -7.7933 5.8472 C 0 0 0 0 0 0 8.9834 -6.6915 6.0294 C 0 0 0 0 0 0 8.7972 -5.5221 5.2440 C 0 0 0 0 0 0 9.6118 -4.3807 5.4356 N 0 0 0 0 0 0 10.8427 -4.2094 4.9303 C 0 0 0 0 0 0 11.4870 -5.1093 4.3932 O 0 0 0 0 0 0 11.4654 -2.8142 5.0776 C 0 0 0 0 0 0 10.7477 -1.8481 4.3074 O 0 0 0 0 0 0 9.6416 -1.2611 4.7893 C 0 0 0 0 0 0 9.1274 -1.5233 5.8769 O 0 0 0 0 0 0 8.9789 -0.2887 3.8122 C 0 0 0 0 0 0 9.6999 1.0627 3.5578 C 0 0 1 0 0 0 9.0268 1.6403 2.9225 H 0 0 0 0 0 0 9.8267 1.9239 4.8216 C 0 0 0 0 0 0 8.6873 2.1735 5.6194 C 0 0 0 0 0 0 8.7878 2.9468 6.7914 C 0 0 0 0 0 0 10.0290 3.4867 7.1742 C 0 0 0 0 0 0 11.1680 3.2582 6.3805 C 0 0 0 0 0 0 11.0710 2.4814 5.2072 C 0 0 0 0 0 0 12.2987 2.2752 4.3409 C 0 0 0 0 0 0 12.2245 0.9733 3.5396 C 0 0 0 0 0 0 10.9616 0.9308 2.7873 N 0 0 1 0 0 0 10.9480 0.4845 1.1125 S 0 0 0 0 0 0 9.6221 0.8316 0.5797 O 0 0 0 0 0 0 12.1715 1.0319 0.5087 O 0 0 0 0 0 0 11.0971 -1.3030 1.1483 C 0 0 0 0 0 0 12.3312 -1.8887 1.4929 C 0 0 0 0 0 0 12.4462 -3.2923 1.5484 C 0 0 0 0 0 0 11.3315 -4.1019 1.2513 C 0 0 0 0 0 0 10.1039 -3.5138 0.8866 C 0 0 0 0 0 0 9.9855 -2.1104 0.8319 C 0 0 0 0 0 0 10.0738 -6.7949 7.0879 C 0 0 0 0 0 0 9.6785 -6.1087 8.4014 C 0 0 0 0 0 0 6.3338 -2.3698 3.5135 H 0 0 0 0 0 0 5.5320 -3.7240 4.3049 H 0 0 0 0 0 0 6.8775 -2.9152 5.0990 H 0 0 0 0 0 0 8.4115 -3.7185 3.2272 H 0 0 0 0 0 0 7.0694 -4.5340 2.4951 H 0 0 0 0 0 0 6.0733 -6.5390 3.4294 H 0 0 0 0 0 0 6.4234 -8.5868 4.7762 H 0 0 0 0 0 0 8.2534 -8.6884 6.4374 H 0 0 0 0 0 0 9.1619 -3.5517 5.8050 H 0 0 0 0 0 0 12.4909 -2.8452 4.7087 H 0 0 0 0 0 0 11.5250 -2.5364 6.1317 H 0 0 0 0 0 0 7.9730 -0.0960 4.1826 H 0 0 0 0 0 0 8.8356 -0.8087 2.8680 H 0 0 0 0 0 0 7.7240 1.7736 5.3402 H 0 0 0 0 0 0 7.9110 3.1280 7.3962 H 0 0 0 0 0 0 10.1056 4.0834 8.0717 H 0 0 0 0 0 0 12.1147 3.6894 6.6726 H 0 0 0 0 0 0 12.3830 3.1241 3.6609 H 0 0 0 0 0 0 13.1957 2.2776 4.9610 H 0 0 0 0 0 0 13.0748 0.9135 2.8601 H 0 0 0 0 0 0 12.2928 0.1172 4.2069 H 0 0 0 0 0 0 13.1779 -1.2570 1.7159 H 0 0 0 0 0 0 13.3843 -3.7516 1.8260 H 0 0 0 0 0 0 11.4189 -5.1784 1.3109 H 0 0 0 0 0 0 9.2553 -4.1409 0.6535 H 0 0 0 0 0 0 9.0492 -1.6500 0.5520 H 0 0 0 0 0 0 10.2865 -7.8469 7.2804 H 0 0 0 0 0 0 11.0073 -6.3812 6.7097 H 0 0 0 0 0 0 10.4686 -6.2089 9.1456 H 0 0 0 0 0 0 9.4937 -5.0448 8.2530 H 0 0 0 0 0 0 8.7716 -6.5502 8.8154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 46 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 47 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 27 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 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 M END > ZINC03214806 > 17_S_27_19_16_18 > -10.9297 > 7.40544e-05 > 1 > 17_S_27_19_16_18 > 27_R_28_17_26 $$$$ ZINC03214807 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -1.1917 3.5136 -3.8090 C 0 0 0 0 0 0 -0.7165 4.2883 -2.5746 C 0 0 0 0 0 0 -0.3504 3.3671 -1.4180 C 0 0 0 0 0 0 -1.3455 3.0704 -0.4653 C 0 0 0 0 0 0 -1.0667 2.2123 0.6104 C 0 0 0 0 0 0 0.2060 1.6295 0.7273 C 0 0 0 0 0 0 1.2203 1.9090 -0.2131 C 0 0 0 0 0 0 0.9504 2.8126 -1.2820 C 0 0 0 0 0 0 1.9051 3.1305 -2.2830 N 0 0 0 0 0 0 3.0628 3.7879 -2.1067 C 0 0 0 0 0 0 3.5708 4.0058 -1.0072 O 0 0 0 0 0 0 3.7671 4.2672 -3.3737 C 0 0 0 0 0 0 4.1272 5.6339 -3.2187 O 0 0 0 0 0 0 4.6480 6.2826 -4.2633 C 0 0 0 0 0 0 4.8634 5.7853 -5.3689 O 0 0 0 0 0 0 5.0090 7.7385 -3.9751 C 0 0 0 0 0 0 3.8320 8.7362 -4.0656 C 0 0 2 0 0 0 3.2519 8.4820 -4.9555 H 0 0 0 0 0 0 4.3642 10.1446 -4.3085 C 0 0 0 0 0 0 4.5866 10.6245 -5.6159 C 0 0 0 0 0 0 5.1159 11.9157 -5.8110 C 0 0 0 0 0 0 5.4290 12.7266 -4.7017 C 0 0 0 0 0 0 5.2117 12.2489 -3.3944 C 0 0 0 0 0 0 4.6795 10.9575 -3.2045 C 0 0 0 0 0 0 4.4060 10.3977 -1.8300 C 0 0 0 0 0 0 3.0547 9.6641 -1.8216 C 0 0 0 0 0 0 2.9168 8.6409 -2.8907 N 0 0 1 0 0 0 1.3254 8.0172 -3.1660 S 0 0 0 0 0 0 0.4664 9.1569 -3.5173 O 0 0 0 0 0 0 1.4503 6.8727 -4.0814 O 0 0 0 0 0 0 0.8167 7.3814 -1.5684 C 0 0 0 0 0 0 -0.5012 7.6038 -1.1231 C 0 0 0 0 0 0 -0.9158 7.0827 0.1197 C 0 0 0 0 0 0 -0.0109 6.3450 0.9105 C 0 0 0 0 0 0 1.3115 6.1397 0.4683 C 0 0 0 0 0 0 1.7290 6.6685 -0.7686 C 0 0 0 0 0 0 2.5454 1.1715 -0.0495 C 0 0 0 0 0 0 3.3083 1.5889 1.2163 C 0 0 0 0 0 0 -0.4218 2.8362 -4.1773 H 0 0 0 0 0 0 -2.0770 2.9192 -3.5809 H 0 0 0 0 0 0 -1.4490 4.1969 -4.6188 H 0 0 0 0 0 0 -1.5021 4.9717 -2.2507 H 0 0 0 0 0 0 0.1279 4.9243 -2.8350 H 0 0 0 0 0 0 -2.3324 3.4993 -0.5592 H 0 0 0 0 0 0 -1.8341 1.9866 1.3365 H 0 0 0 0 0 0 0.4000 0.9484 1.5429 H 0 0 0 0 0 0 1.5593 3.1204 -3.2291 H 0 0 0 0 0 0 4.6565 3.6567 -3.5375 H 0 0 0 0 0 0 3.1094 4.1400 -4.2367 H 0 0 0 0 0 0 5.4990 7.8087 -3.0051 H 0 0 0 0 0 0 5.7598 8.0148 -4.7156 H 0 0 0 0 0 0 4.3544 10.0052 -6.4706 H 0 0 0 0 0 0 5.2831 12.2838 -6.8129 H 0 0 0 0 0 0 5.8342 13.7163 -4.8546 H 0 0 0 0 0 0 5.4499 12.8757 -2.5473 H 0 0 0 0 0 0 5.2136 9.7190 -1.5542 H 0 0 0 0 0 0 4.4001 11.2003 -1.0917 H 0 0 0 0 0 0 2.8857 9.2070 -0.8474 H 0 0 0 0 0 0 2.2621 10.4022 -1.9585 H 0 0 0 0 0 0 -1.1872 8.1618 -1.7442 H 0 0 0 0 0 0 -1.9285 7.2399 0.4618 H 0 0 0 0 0 0 -0.3310 5.9289 1.8553 H 0 0 0 0 0 0 2.0043 5.5625 1.0652 H 0 0 0 0 0 0 2.7397 6.5142 -1.1155 H 0 0 0 0 0 0 2.3304 0.1037 -0.0010 H 0 0 0 0 0 0 3.1830 1.2924 -0.9227 H 0 0 0 0 0 0 4.2570 1.0577 1.2899 H 0 0 0 0 0 0 3.5273 2.6567 1.2110 H 0 0 0 0 0 0 2.7372 1.3740 2.1190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 46 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 47 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 27 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 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 M END > ZINC03214807 > 17_R_27_19_16_18 > -5.45278 > 7.96042e-05 > 1 > 17_R_27_19_16_18 > 27_R_28_17_26 $$$$ ZINC03217225 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 10.6510 4.6981 4.7374 C 0 0 0 0 0 0 11.1024 3.3409 5.2805 C 0 0 0 0 0 0 10.5555 2.2501 4.4900 N 0 0 0 0 0 0 10.6554 0.9308 4.7636 C 0 0 0 0 0 0 11.4734 0.4554 5.8109 C 0 0 0 0 0 0 11.5903 -0.9263 6.0548 C 0 0 0 0 0 0 10.8821 -1.8595 5.2616 C 0 0 0 0 0 0 10.0535 -1.3806 4.2230 C 0 0 0 0 0 0 9.9392 0.0058 3.9694 C 0 0 0 0 0 0 9.0487 0.5267 2.9966 N 0 0 0 0 0 0 8.7288 0.0149 1.8001 C 0 0 0 0 0 0 9.1327 -1.0638 1.3725 O 0 0 0 0 0 0 7.7487 0.8294 1.0061 C 0 0 0 0 0 0 7.7305 2.2448 1.0783 C 0 0 0 0 0 0 6.7962 2.9877 0.3268 C 0 0 0 0 0 0 5.8756 2.3239 -0.5077 C 0 0 0 0 0 0 5.9073 0.9193 -0.5971 C 0 0 0 0 0 0 6.8421 0.1739 0.1442 C 0 0 0 0 0 0 4.7224 0.0577 -1.6293 S 0 0 0 0 0 0 5.4406 -0.9043 -2.4787 O 0 0 0 0 0 0 3.7663 1.0176 -2.2018 O 0 0 0 0 0 0 3.8118 -0.8986 -0.4924 N 0 0 0 0 0 0 3.4620 -2.2428 -0.9346 C 0 0 0 0 0 0 3.4891 -0.4990 0.7573 C 0 0 0 0 0 0 2.9431 0.7850 0.9777 C 0 0 0 0 0 0 2.6187 1.2110 2.2802 C 0 0 0 0 0 0 2.8344 0.3550 3.3765 C 0 0 0 0 0 0 3.3713 -0.9292 3.1669 C 0 0 0 0 0 0 3.6938 -1.3553 1.8637 C 0 0 0 0 0 0 10.9759 -3.3289 5.4993 C 0 0 0 0 0 0 10.3259 -4.1650 4.8704 O 0 0 0 0 0 0 11.8445 -3.6483 6.4784 O 0 0 0 0 0 0 12.0445 -5.0105 6.8135 C 0 0 0 0 0 0 13.0729 -5.1052 7.9439 C 0 0 0 0 0 0 10.9896 4.8526 3.7125 H 0 0 0 0 0 0 9.5646 4.7914 4.7555 H 0 0 0 0 0 0 11.0593 5.5081 5.3427 H 0 0 0 0 0 0 10.7802 3.2345 6.3178 H 0 0 0 0 0 0 12.1923 3.2829 5.2744 H 0 0 0 0 0 0 10.4391 2.4549 3.5089 H 0 0 0 0 0 0 12.0325 1.1387 6.4318 H 0 0 0 0 0 0 12.2299 -1.2574 6.8601 H 0 0 0 0 0 0 9.4919 -2.0896 3.6305 H 0 0 0 0 0 0 8.6646 1.4291 3.2234 H 0 0 0 0 0 0 8.4336 2.7771 1.7024 H 0 0 0 0 0 0 6.7839 4.0666 0.3891 H 0 0 0 0 0 0 5.1490 2.8805 -1.0822 H 0 0 0 0 0 0 6.8431 -0.9041 0.0572 H 0 0 0 0 0 0 3.1879 -2.2302 -1.9905 H 0 0 0 0 0 0 4.3141 -2.9131 -0.8187 H 0 0 0 0 0 0 2.6142 -2.6492 -0.3822 H 0 0 0 0 0 0 2.7599 1.4500 0.1458 H 0 0 0 0 0 0 2.1996 2.1945 2.4354 H 0 0 0 0 0 0 2.5847 0.6813 4.3761 H 0 0 0 0 0 0 3.5379 -1.5892 4.0058 H 0 0 0 0 0 0 4.1160 -2.3396 1.7234 H 0 0 0 0 0 0 11.0995 -5.4581 7.1253 H 0 0 0 0 0 0 12.3951 -5.5597 5.9383 H 0 0 0 0 0 0 14.0280 -4.6754 7.6415 H 0 0 0 0 0 0 12.7297 -4.5736 8.8317 H 0 0 0 0 0 0 13.2471 -6.1445 8.2227 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 30 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 48 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 24 1 0 0 0 23 49 1 0 0 0 23 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 28 55 1 0 0 0 29 56 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 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC03217225 > -15.5408 > 9.23548e-05 > 1 $$$$ ZINC03221010 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.3584 2.0295 -1.2764 C 0 0 0 0 0 0 0.1024 1.3929 -1.0957 O 0 0 0 0 0 0 0.0879 0.0752 -0.6854 C 0 0 0 0 0 0 1.2538 -0.7113 -0.5289 C 0 0 0 0 0 0 1.1841 -2.0551 -0.1007 C 0 0 0 0 0 0 -0.0848 -2.6091 0.1746 C 0 0 0 0 0 0 -1.2681 -1.8477 0.0241 C 0 0 0 0 0 0 -1.1693 -0.5092 -0.4130 C 0 0 0 0 0 0 -2.3144 0.2324 -0.5473 O 0 0 0 0 0 0 -2.7739 0.3163 -1.8853 C 0 0 0 0 0 0 -2.5341 -2.3384 0.2713 O 0 0 0 0 0 0 -2.6632 -3.6513 0.7940 C 0 0 0 0 0 0 2.4101 -2.8670 0.0446 C 0 0 0 0 0 0 2.4384 -4.2398 -0.2474 C 0 0 0 0 0 0 3.6421 -4.9620 -0.0991 C 0 0 0 0 0 0 4.7972 -4.2649 0.3510 C 0 0 0 0 0 0 6.0545 -4.8940 0.5467 C 0 0 0 0 0 0 7.1640 -4.1580 1.0015 C 0 0 0 0 0 0 7.0328 -2.7861 1.2696 C 0 0 0 0 0 0 5.7884 -2.1595 1.0810 C 0 0 0 0 0 0 4.6657 -2.8768 0.6256 C 0 0 0 0 0 0 3.5037 -2.2143 0.4741 N 0 0 0 0 0 0 3.6451 -6.4240 -0.4443 C 0 0 0 0 0 0 4.5103 -6.9409 -1.1510 O 0 0 0 0 0 0 2.6361 -7.1250 0.0832 N 0 0 0 0 0 0 2.5077 -8.4892 -0.1604 N 0 0 0 0 0 0 1.5811 -9.2934 0.4842 C 0 0 0 0 0 0 0.7132 -8.8406 1.4092 C 0 0 0 0 0 0 1.6533 -10.7208 0.1189 C 0 0 0 0 0 0 1.8372 -11.1085 -1.2283 C 0 0 0 0 0 0 1.8954 -12.4712 -1.5825 C 0 0 0 0 0 0 1.7662 -13.4653 -0.5921 C 0 0 0 0 0 0 1.5760 -13.0888 0.7525 C 0 0 0 0 0 0 1.5169 -11.7253 1.1034 C 0 0 0 0 0 0 1.8258 -14.8723 -0.9559 C 0 0 0 0 0 0 1.8730 -15.9913 -1.2451 N 0 0 0 0 0 0 1.1962 3.0724 -1.5485 H 0 0 0 0 0 0 1.9488 2.0166 -0.3592 H 0 0 0 0 0 0 1.9286 1.5643 -2.0815 H 0 0 0 0 0 0 2.2313 -0.3032 -0.7346 H 0 0 0 0 0 0 -0.1284 -3.6306 0.5146 H 0 0 0 0 0 0 -2.0527 0.8229 -2.5277 H 0 0 0 0 0 0 -2.9709 -0.6753 -2.2954 H 0 0 0 0 0 0 -3.7044 0.8826 -1.9158 H 0 0 0 0 0 0 -3.7176 -3.8647 0.9695 H 0 0 0 0 0 0 -2.2887 -4.3980 0.0927 H 0 0 0 0 0 0 -2.1434 -3.7542 1.7475 H 0 0 0 0 0 0 1.5528 -4.7248 -0.6323 H 0 0 0 0 0 0 6.1986 -5.9458 0.3495 H 0 0 0 0 0 0 8.1183 -4.6483 1.1420 H 0 0 0 0 0 0 7.8820 -2.2158 1.6186 H 0 0 0 0 0 0 5.6793 -1.1063 1.2876 H 0 0 0 0 0 0 1.9465 -6.7032 0.6844 H 0 0 0 0 0 0 3.2357 -8.8960 -0.7411 H 0 0 0 0 0 0 0.0182 -9.5121 1.8929 H 0 0 0 0 0 0 0.6661 -7.8051 1.7067 H 0 0 0 0 0 0 1.9215 -10.3602 -2.0034 H 0 0 0 0 0 0 2.0351 -12.7510 -2.6174 H 0 0 0 0 0 0 1.4758 -13.8446 1.5189 H 0 0 0 0 0 0 1.3785 -11.4539 2.1399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 41 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 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 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 3 0 0 0 M END > ZINC03221010 > -12.5034 > 7.00038e-05 > 1 $$$$ ZINC03222488 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 12.9153 10.9842 -6.0078 C 0 0 0 0 0 0 13.5266 11.2513 -4.7552 O 0 0 0 0 0 0 13.1325 10.5099 -3.6596 C 0 0 0 0 0 0 12.1206 9.5206 -3.6996 C 0 0 0 0 0 0 11.7575 8.8070 -2.5380 C 0 0 0 0 0 0 12.4262 9.0806 -1.3254 C 0 0 0 0 0 0 13.4419 10.0646 -1.2597 C 0 0 0 0 0 0 13.7818 10.7740 -2.4336 C 0 0 0 0 0 0 14.7711 11.7217 -2.3912 O 0 0 0 0 0 0 14.3009 12.9972 -1.9921 C 0 0 0 0 0 0 14.1311 10.3806 -0.1063 O 0 0 0 0 0 0 13.8301 9.6625 1.0807 C 0 0 0 0 0 0 10.7089 7.7719 -2.5917 C 0 0 0 0 0 0 10.6189 6.9060 -3.6191 C 0 0 0 0 0 0 9.8148 7.8073 -1.5336 N 0 0 0 0 0 0 8.7479 6.9253 -1.4010 N 0 0 0 0 0 0 7.9274 7.0045 -0.3475 C 0 0 0 0 0 0 8.0561 7.8653 0.5238 O 0 0 0 0 0 0 6.7905 6.0243 -0.3284 C 0 0 0 0 0 0 5.5443 6.4081 0.2125 C 0 0 0 0 0 0 4.4693 5.4983 0.2469 C 0 0 0 0 0 0 4.6298 4.1887 -0.2523 C 0 0 0 0 0 0 5.8802 3.7930 -0.7701 C 0 0 0 0 0 0 6.9555 4.7033 -0.8075 C 0 0 0 0 0 0 3.4830 3.1943 -0.2006 C 0 0 0 0 0 0 2.2196 3.8376 -0.1098 O 0 0 0 0 0 0 1.0743 3.0700 -0.0011 C 0 0 0 0 0 0 1.0862 1.6525 -0.0516 C 0 0 0 0 0 0 -0.1075 0.9178 0.0621 C 0 0 0 0 0 0 -1.3310 1.5873 0.2276 C 0 0 0 0 0 0 -1.3550 2.9947 0.2790 C 0 0 0 0 0 0 -0.1578 3.7560 0.1659 C 0 0 0 0 0 0 -0.1815 5.1082 0.2172 N 0 0 0 0 0 0 -1.3544 5.7434 0.3762 C 0 0 0 0 0 0 -2.5807 5.0703 0.4950 C 0 0 0 0 0 0 -2.5815 3.6668 0.4456 C 0 0 0 0 0 0 11.8433 11.1836 -5.9787 H 0 0 0 0 0 0 13.3507 11.6358 -6.7653 H 0 0 0 0 0 0 13.0849 9.9538 -6.3230 H 0 0 0 0 0 0 11.5966 9.3018 -4.6163 H 0 0 0 0 0 0 12.1532 8.5099 -0.4518 H 0 0 0 0 0 0 13.5369 13.3672 -2.6774 H 0 0 0 0 0 0 13.8838 12.9710 -0.9845 H 0 0 0 0 0 0 15.1270 13.7079 -1.9947 H 0 0 0 0 0 0 12.7933 9.8112 1.3851 H 0 0 0 0 0 0 14.0244 8.5957 0.9617 H 0 0 0 0 0 0 14.4653 10.0240 1.8893 H 0 0 0 0 0 0 11.3368 6.9281 -4.4267 H 0 0 0 0 0 0 9.8438 6.1589 -3.6847 H 0 0 0 0 0 0 9.8600 8.5365 -0.8274 H 0 0 0 0 0 0 8.6116 6.2648 -2.1490 H 0 0 0 0 0 0 5.4099 7.4081 0.6016 H 0 0 0 0 0 0 3.5185 5.8084 0.6585 H 0 0 0 0 0 0 6.0175 2.7859 -1.1361 H 0 0 0 0 0 0 7.9085 4.3721 -1.1935 H 0 0 0 0 0 0 3.6393 2.5473 0.6638 H 0 0 0 0 0 0 3.5182 2.5780 -1.1003 H 0 0 0 0 0 0 2.0043 1.1011 -0.1791 H 0 0 0 0 0 0 -0.0818 -0.1629 0.0216 H 0 0 0 0 0 0 -2.2458 1.0191 0.3147 H 0 0 0 0 0 0 -1.3135 6.8226 0.4098 H 0 0 0 0 0 0 -3.4987 5.6263 0.6217 H 0 0 0 0 0 0 -3.5078 3.1189 0.5345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 41 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 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 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03222488 > 23.3716 > 6.76778e-05 > 1 $$$$ ZINC03224090 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -6.4277 4.3198 5.6337 C 0 0 0 0 0 0 -6.4526 3.6163 4.2722 C 0 0 0 0 0 0 -5.2993 4.0602 3.3613 C 0 0 0 0 0 0 -5.3638 3.4078 1.9734 C 0 0 0 0 0 0 -4.2937 3.9595 1.0225 C 0 0 0 0 0 0 -4.3839 3.3508 -0.3854 C 0 0 0 0 0 0 -3.3942 3.9340 -1.2802 N 0 0 0 0 0 0 -2.0917 3.6124 -1.4391 C 0 0 0 0 0 0 -1.4680 4.3967 -2.3246 N 0 0 0 0 0 0 -2.4129 5.2880 -2.7768 N 0 0 0 0 0 0 -3.5317 4.9739 -2.1257 C 0 0 0 0 0 0 -5.0502 5.8396 -2.3134 S 0 0 0 0 0 0 -4.3834 7.5377 -2.3097 C 0 0 0 0 0 0 -5.3380 8.5879 -1.7413 C 0 0 0 0 0 0 -5.1247 9.7763 -1.9703 O 0 0 0 0 0 0 -6.3467 8.1303 -0.9795 N 0 0 0 0 0 0 -7.3652 8.8361 -0.2751 C 0 0 0 0 0 0 -7.8081 10.1099 -0.7097 C 0 0 0 0 0 0 -8.8398 10.7846 -0.0336 C 0 0 0 0 0 0 -9.4573 10.1896 1.0783 C 0 0 0 0 0 0 -9.0364 8.9208 1.5160 C 0 0 0 0 0 0 -7.9859 8.2330 0.8609 C 0 0 0 0 0 0 -7.5789 6.8724 1.3719 C 0 0 0 0 0 0 -7.1912 5.9762 0.6284 O 0 0 0 0 0 0 -7.5932 6.7119 2.6900 N 0 0 0 0 0 0 -1.4050 2.5393 -0.7176 C 0 0 0 0 0 0 -1.7119 1.2137 -0.5405 C 0 0 0 0 0 0 -0.7389 0.6327 0.2573 N 0 0 0 0 0 0 -0.7355 -0.3418 0.5210 H 0 0 0 0 0 0 0.2178 1.5623 0.6128 C 0 0 0 0 0 0 -0.1796 2.7879 -0.0005 C 0 0 0 0 0 0 0.6521 3.9136 0.2167 C 0 0 0 0 0 0 1.8176 3.8235 1.0055 C 0 0 0 0 0 0 2.1813 2.5996 1.5985 C 0 0 0 0 0 0 1.3775 1.4618 1.4011 C 0 0 0 0 0 0 -6.5099 5.4017 5.5268 H 0 0 0 0 0 0 -7.2547 3.9841 6.2603 H 0 0 0 0 0 0 -5.5018 4.1070 6.1695 H 0 0 0 0 0 0 -7.4088 3.8086 3.7838 H 0 0 0 0 0 0 -6.4015 2.5370 4.4240 H 0 0 0 0 0 0 -4.3455 3.8173 3.8324 H 0 0 0 0 0 0 -5.3133 5.1450 3.2520 H 0 0 0 0 0 0 -6.3493 3.5766 1.5365 H 0 0 0 0 0 0 -5.2513 2.3271 2.0696 H 0 0 0 0 0 0 -3.3024 3.7770 1.4408 H 0 0 0 0 0 0 -4.4048 5.0429 0.9505 H 0 0 0 0 0 0 -5.3792 3.5078 -0.8026 H 0 0 0 0 0 0 -4.2413 2.2723 -0.3477 H 0 0 0 0 0 0 -3.4763 7.5737 -1.7057 H 0 0 0 0 0 0 -4.0969 7.8116 -3.3254 H 0 0 0 0 0 0 -6.3484 7.1244 -0.8396 H 0 0 0 0 0 0 -7.3741 10.5860 -1.5766 H 0 0 0 0 0 0 -9.1636 11.7552 -0.3805 H 0 0 0 0 0 0 -10.2605 10.7027 1.5878 H 0 0 0 0 0 0 -9.5437 8.4721 2.3572 H 0 0 0 0 0 0 -7.8474 7.4845 3.2825 H 0 0 0 0 0 0 -7.2932 5.8264 3.0662 H 0 0 0 0 0 0 -2.5440 0.6426 -0.9280 H 0 0 0 0 0 0 0.3891 4.8556 -0.2431 H 0 0 0 0 0 0 2.4374 4.6977 1.1501 H 0 0 0 0 0 0 3.0777 2.5353 2.1998 H 0 0 0 0 0 0 1.6547 0.5212 1.8517 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 6 48 1 0 0 0 7 11 1 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 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 49 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC03224090 > -6.23571 > 8.31093e-05 > 1 $$$$ ZINC03236436 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -6.8381 -1.9975 -1.7504 C 0 0 0 0 0 0 -5.8312 -1.0293 -2.0044 O 0 0 0 0 0 0 -4.8868 -0.7943 -1.0287 C 0 0 0 0 0 0 -3.9395 0.2113 -1.2968 C 0 0 0 0 0 0 -2.9240 0.5210 -0.3694 C 0 0 0 0 0 0 -2.8787 -0.1739 0.8593 C 0 0 0 0 0 0 -3.8127 -1.1842 1.1539 C 0 0 0 0 0 0 -4.8152 -1.4952 0.2014 C 0 0 0 0 0 0 -3.6767 -1.8089 2.3745 O 0 0 0 0 0 0 -4.6349 -2.7919 2.7387 C 0 0 0 0 0 0 -1.9348 1.6058 -0.6815 C 0 0 0 0 0 0 -2.2645 2.5601 -1.3858 O 0 0 0 0 0 0 -0.6897 1.3537 -0.2466 N 0 0 0 0 0 0 0.4405 2.1164 -0.2854 C 0 0 0 0 0 0 1.5507 1.4140 -0.4356 N 0 0 0 0 0 0 2.6561 2.1556 -0.4618 C 0 0 0 0 0 0 2.7072 3.4775 -0.3098 N 0 0 0 0 0 0 1.5298 4.0338 -0.0802 C 0 0 0 0 0 0 0.3585 3.4197 -0.0757 N 0 0 0 0 0 0 1.5887 5.3893 0.0631 N 0 0 0 0 0 0 0.8718 6.2309 0.8258 C 0 0 0 0 0 0 -0.0448 5.9153 1.5840 O 0 0 0 0 0 0 1.2576 7.6734 0.6768 C 0 0 0 0 0 0 2.6076 8.0553 0.5123 C 0 0 0 0 0 0 2.9653 9.4101 0.3843 C 0 0 0 0 0 0 1.9505 10.3987 0.4323 C 0 0 0 0 0 0 0.5931 10.0338 0.6160 C 0 0 0 0 0 0 0.2642 8.6712 0.7413 C 0 0 0 0 0 0 -0.4516 10.9301 0.6817 O 0 0 0 0 0 0 -0.1608 12.3159 0.5799 C 0 0 0 0 0 0 4.3069 9.6775 0.2192 O 0 0 0 0 0 0 4.7154 11.0335 0.1137 C 0 0 0 0 0 0 3.9449 1.4464 -0.6772 C 0 0 0 0 0 0 5.1759 2.1490 -0.6513 C 0 0 0 0 0 0 6.3981 1.4774 -0.8553 C 0 0 0 0 0 0 6.4091 0.0902 -1.0891 C 0 0 0 0 0 0 5.1974 -0.6241 -1.1187 C 0 0 0 0 0 0 3.9762 0.0490 -0.9143 C 0 0 0 0 0 0 -6.4101 -2.9920 -1.6177 H 0 0 0 0 0 0 -7.4301 -1.7366 -0.8722 H 0 0 0 0 0 0 -7.5161 -2.0423 -2.6027 H 0 0 0 0 0 0 -3.9948 0.7533 -2.2312 H 0 0 0 0 0 0 -2.1337 0.0698 1.6031 H 0 0 0 0 0 0 -5.5330 -2.2688 0.4157 H 0 0 0 0 0 0 -4.4055 -3.1651 3.7367 H 0 0 0 0 0 0 -5.6429 -2.3756 2.7667 H 0 0 0 0 0 0 -4.6124 -3.6423 2.0561 H 0 0 0 0 0 0 -0.5479 0.4278 0.1130 H 0 0 0 0 0 0 2.3512 5.8160 -0.4294 H 0 0 0 0 0 0 3.3941 7.3147 0.4964 H 0 0 0 0 0 0 2.2132 11.4383 0.3338 H 0 0 0 0 0 0 -0.7695 8.3875 0.8871 H 0 0 0 0 0 0 -1.0875 12.8840 0.6603 H 0 0 0 0 0 0 0.4980 12.6453 1.3846 H 0 0 0 0 0 0 0.2916 12.5586 -0.3825 H 0 0 0 0 0 0 5.7988 11.0750 0.0014 H 0 0 0 0 0 0 4.2754 11.5156 -0.7602 H 0 0 0 0 0 0 4.4556 11.5993 1.0095 H 0 0 0 0 0 0 5.1901 3.2141 -0.4724 H 0 0 0 0 0 0 7.3273 2.0286 -0.8318 H 0 0 0 0 0 0 7.3460 -0.4254 -1.2458 H 0 0 0 0 0 0 5.2028 -1.6896 -1.2987 H 0 0 0 0 0 0 3.0573 -0.5180 -0.9425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 48 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 33 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 49 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 50 1 0 0 0 25 26 1 0 0 0 25 31 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 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03236436 > -140.852 > 7.27757e-05 > 1 $$$$ ZINC03239519 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 1.3309 0.6841 1.1877 C 0 0 0 0 0 0 -0.1654 0.7004 0.8509 C 0 0 0 0 0 0 -0.7934 -0.6856 0.9293 C 0 0 0 0 0 0 -0.9823 -1.3976 -0.2737 C 0 0 0 0 0 0 -1.5271 -2.6930 -0.2612 C 0 0 0 0 0 0 -1.8784 -3.2938 0.9593 C 0 0 0 0 0 0 -1.6939 -2.6046 2.1751 C 0 0 0 0 0 0 -1.1685 -1.2855 2.1629 C 0 0 0 0 0 0 -0.9547 -0.6179 3.3940 N 0 0 0 0 0 0 -1.7028 0.3818 3.8878 C 0 0 0 0 0 0 -2.6224 0.9139 3.2702 O 0 0 0 0 0 0 -1.3468 0.8799 5.2882 C 0 0 0 0 0 0 -0.8956 -0.2136 6.0800 O 0 0 0 0 0 0 -0.5884 -0.0190 7.3742 C 0 0 0 0 0 0 -0.6417 1.0830 7.9236 O 0 0 0 0 0 0 -0.1821 -1.2774 8.0781 C 0 0 0 0 0 0 -0.1237 -2.4954 7.3555 C 0 0 0 0 0 0 0.2416 -3.6947 7.9921 C 0 0 0 0 0 0 0.5633 -3.7112 9.3587 C 0 0 0 0 0 0 0.5162 -2.5104 10.0907 C 0 0 0 0 0 0 0.1471 -1.3010 9.4650 C 0 0 0 0 0 0 0.1212 -0.1824 10.2488 O 0 0 0 0 0 0 0.2780 -5.2165 7.0481 S 0 0 0 0 0 0 0.2053 -4.8829 5.6179 O 0 0 0 0 0 0 1.3404 -6.0840 7.5719 O 0 0 0 0 0 0 -1.2101 -5.9489 7.4654 N 0 0 1 0 0 0 -2.4473 -5.3208 7.0122 C 0 0 0 0 0 0 -3.2727 -6.2616 6.1596 C 0 0 0 0 0 0 -2.7356 -6.7724 4.9589 C 0 0 0 0 0 0 -3.4990 -7.6401 4.1546 C 0 0 0 0 0 0 -4.8013 -8.0022 4.5492 C 0 0 0 0 0 0 -5.3395 -7.4966 5.7484 C 0 0 0 0 0 0 -4.5769 -6.6276 6.5532 C 0 0 0 0 0 0 -2.0901 -3.3069 3.4664 C 0 0 0 0 0 0 -3.5447 -3.0189 3.8570 C 0 0 0 0 0 0 1.7580 1.6838 1.1079 H 0 0 0 0 0 0 1.5062 0.3268 2.2021 H 0 0 0 0 0 0 1.8774 0.0324 0.5053 H 0 0 0 0 0 0 -0.3021 1.0976 -0.1555 H 0 0 0 0 0 0 -0.6945 1.3947 1.5011 H 0 0 0 0 0 0 -0.7035 -0.9528 -1.2178 H 0 0 0 0 0 0 -1.6701 -3.2286 -1.1885 H 0 0 0 0 0 0 -2.2927 -4.2915 0.9590 H 0 0 0 0 0 0 -0.2876 -1.0320 4.0248 H 0 0 0 0 0 0 -0.5718 1.6438 5.2070 H 0 0 0 0 0 0 -2.2281 1.3425 5.7373 H 0 0 0 0 0 0 -0.3587 -2.5382 6.3037 H 0 0 0 0 0 0 0.8431 -4.6411 9.8327 H 0 0 0 0 0 0 0.7640 -2.5155 11.1429 H 0 0 0 0 0 0 -0.1239 0.6052 9.7737 H 0 0 0 0 0 0 -1.1806 -6.9280 7.1850 H 0 0 0 0 0 0 -3.0169 -4.9968 7.8838 H 0 0 0 0 0 0 -2.2300 -4.4239 6.4315 H 0 0 0 0 0 0 -1.7368 -6.4967 4.6488 H 0 0 0 0 0 0 -3.0851 -8.0278 3.2347 H 0 0 0 0 0 0 -5.3871 -8.6683 3.9321 H 0 0 0 0 0 0 -6.3386 -7.7761 6.0507 H 0 0 0 0 0 0 -4.9998 -6.2462 7.4715 H 0 0 0 0 0 0 -1.9537 -4.3812 3.3392 H 0 0 0 0 0 0 -1.4166 -3.0260 4.2738 H 0 0 0 0 0 0 -3.7089 -1.9528 4.0157 H 0 0 0 0 0 0 -4.2292 -3.3448 3.0733 H 0 0 0 0 0 0 -3.8201 -3.5421 4.7720 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 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 47 1 0 0 0 18 19 1 0 0 0 18 23 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 1 0 0 0 22 50 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 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC03239519 > -22.085 > 0.000117783 > 1 > 26_R_23_27_51 $$$$ ZINC03239595 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -0.7319 15.9025 1.8129 C 0 0 0 0 0 0 0.6138 15.2114 2.0797 C 0 0 0 0 0 0 1.6834 16.1675 2.4376 N 0 0 0 0 0 0 1.9255 17.3054 1.5267 C 0 0 0 0 0 0 2.2887 16.8553 0.1018 C 0 0 0 0 0 0 2.9647 15.6555 3.4978 S 0 0 0 0 0 0 2.4085 14.6672 4.4330 O 0 0 0 0 0 0 3.6303 16.8659 4.0015 O 0 0 0 0 0 0 4.0958 14.8020 2.4009 C 0 0 0 0 0 0 5.3948 15.3077 2.1987 C 0 0 0 0 0 0 6.2740 14.6379 1.3252 C 0 0 0 0 0 0 5.8498 13.4682 0.6625 C 0 0 0 0 0 0 4.5491 12.9566 0.8691 C 0 0 0 0 0 0 3.6711 13.6343 1.7406 C 0 0 0 0 0 0 4.1296 11.7507 0.1593 C 0 0 0 0 0 0 4.2955 11.6363 -1.1621 N 0 0 0 0 0 0 3.8364 10.3874 -1.4987 N 0 0 0 0 0 0 3.4329 9.8364 -0.3550 C 0 0 0 0 0 0 3.5852 10.6431 0.7154 N 0 0 0 0 0 0 3.2739 10.3645 2.1129 C 0 0 0 0 0 0 1.8905 10.8500 2.5293 C 0 0 0 0 0 0 1.7296 11.4982 3.7728 C 0 0 0 0 0 0 0.4639 11.9645 4.1754 C 0 0 0 0 0 0 -0.6540 11.7817 3.3405 C 0 0 0 0 0 0 -0.5043 11.1295 2.1024 C 0 0 0 0 0 0 0.7618 10.6632 1.6987 C 0 0 0 0 0 0 2.7740 8.2034 -0.2250 S 0 0 0 0 0 0 2.5060 7.8549 -1.9995 C 0 0 0 0 0 0 1.8049 6.5286 -2.2956 C 0 0 0 0 0 0 1.4283 6.3023 -3.4423 O 0 0 0 0 0 0 1.6400 5.6914 -1.2563 N 0 0 0 0 0 0 1.0324 4.4077 -1.1995 C 0 0 0 0 0 0 0.7527 3.6155 -2.3392 C 0 0 0 0 0 0 0.1632 2.3452 -2.1929 C 0 0 0 0 0 0 -0.1482 1.8510 -0.9128 C 0 0 0 0 0 0 0.1322 2.6281 0.2284 C 0 0 0 0 0 0 0.7248 3.8991 0.0811 C 0 0 0 0 0 0 -0.1962 2.0971 1.6088 C 0 0 0 0 0 0 -1.5188 15.1611 1.6723 H 0 0 0 0 0 0 -1.0220 16.5335 2.6537 H 0 0 0 0 0 0 -0.7071 16.5196 0.9152 H 0 0 0 0 0 0 0.9143 14.6181 1.2166 H 0 0 0 0 0 0 0.4754 14.5082 2.9003 H 0 0 0 0 0 0 1.0473 17.9505 1.5082 H 0 0 0 0 0 0 2.7279 17.9265 1.9267 H 0 0 0 0 0 0 3.1730 16.2188 0.0926 H 0 0 0 0 0 0 1.4747 16.3097 -0.3749 H 0 0 0 0 0 0 2.5057 17.7201 -0.5256 H 0 0 0 0 0 0 5.7075 16.2066 2.7110 H 0 0 0 0 0 0 7.2705 15.0230 1.1606 H 0 0 0 0 0 0 6.5233 12.9612 -0.0155 H 0 0 0 0 0 0 2.6664 13.2802 1.9018 H 0 0 0 0 0 0 3.3473 9.2930 2.2987 H 0 0 0 0 0 0 4.0390 10.8313 2.7345 H 0 0 0 0 0 0 2.5762 11.6598 4.4254 H 0 0 0 0 0 0 0.3570 12.4750 5.1225 H 0 0 0 0 0 0 -1.6242 12.1420 3.6511 H 0 0 0 0 0 0 -1.3629 10.9842 1.4625 H 0 0 0 0 0 0 0.8487 10.1628 0.7463 H 0 0 0 0 0 0 3.4653 7.8576 -2.5180 H 0 0 0 0 0 0 1.9067 8.6559 -2.4342 H 0 0 0 0 0 0 1.9623 6.0700 -0.3781 H 0 0 0 0 0 0 0.9869 3.9552 -3.3366 H 0 0 0 0 0 0 -0.0477 1.7487 -3.0684 H 0 0 0 0 0 0 -0.5994 0.8740 -0.8132 H 0 0 0 0 0 0 0.9385 4.4864 0.9623 H 0 0 0 0 0 0 0.6674 1.5807 2.0285 H 0 0 0 0 0 0 -0.4735 2.9086 2.2823 H 0 0 0 0 0 0 -1.0298 1.3953 1.5691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 5 48 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 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 52 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 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 53 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 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 M END > ZINC03239595 > -15.4694 > 9.80605e-05 > 1 $$$$ ZINC03240410 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -1.3350 -4.4704 -4.0880 C 0 0 0 0 0 0 -1.6674 -3.6592 -2.8839 C 0 0 0 0 0 0 -2.8432 -3.2730 -2.3036 C 0 0 0 0 0 0 -2.4903 -2.5146 -1.1532 C 0 0 0 0 0 0 -1.1247 -2.4933 -1.1162 C 0 0 0 0 0 0 -0.6096 -3.1842 -2.1702 O 0 0 0 0 0 0 -0.1611 -1.9106 -0.1835 C 0 0 0 0 0 0 0.2637 -0.5674 -0.3434 C 0 0 0 0 0 0 1.1681 -0.0446 0.6027 C 0 0 0 0 0 0 1.6415 -0.7474 1.6464 N 0 0 0 0 0 0 1.2370 -2.0226 1.8066 C 0 0 0 0 0 0 0.3471 -2.6675 0.9109 C 0 0 0 0 0 0 -0.0800 -4.0946 1.1493 C 0 0 0 0 0 0 -0.5415 -4.4178 2.2407 O 0 0 0 0 0 0 0.1396 -4.9369 0.1267 N 0 0 0 0 0 0 -0.1544 -6.3181 -0.0153 C 0 0 0 0 0 0 -0.8608 -7.0883 0.9400 C 0 0 0 0 0 0 -1.1106 -8.4522 0.7033 C 0 0 0 0 0 0 -0.6613 -9.0540 -0.4853 C 0 0 0 0 0 0 0.0377 -8.2925 -1.4404 C 0 0 0 0 0 0 0.2963 -6.9176 -1.2136 C 0 0 0 0 0 0 0.9724 -6.1057 -2.1036 O 0 0 0 0 0 0 1.5127 -6.6971 -3.2761 C 0 0 0 0 0 0 1.8388 -2.7154 3.0196 C 0 0 0 0 0 0 1.7859 1.6132 0.5226 S 0 0 0 0 0 0 2.9084 1.8209 1.9476 C 0 0 0 0 0 0 3.5572 3.2006 2.0616 C 0 0 0 0 0 0 4.3651 3.4027 2.9650 O 0 0 0 0 0 0 3.1889 4.1121 1.1472 N 0 0 0 0 0 0 3.5822 5.4622 0.9572 C 0 0 0 0 0 0 4.4974 6.1522 1.7880 C 0 0 0 0 0 0 4.8242 7.4937 1.5177 C 0 0 0 0 0 0 4.2414 8.1529 0.4209 C 0 0 0 0 0 0 3.3301 7.4719 -0.4080 C 0 0 0 0 0 0 2.9929 6.1205 -0.1462 C 0 0 0 0 0 0 2.1083 5.3854 -0.9113 O 0 0 0 0 0 0 1.4999 6.0137 -2.0297 C 0 0 0 0 0 0 -0.2209 0.2487 -1.4536 C 0 0 0 0 0 0 -0.6079 0.8921 -2.3346 N 0 0 0 0 0 0 -0.3196 -4.2672 -4.4288 H 0 0 0 0 0 0 -1.4100 -5.5346 -3.8646 H 0 0 0 0 0 0 -2.0173 -4.2456 -4.9077 H 0 0 0 0 0 0 -3.8353 -3.5111 -2.6596 H 0 0 0 0 0 0 -3.1498 -2.0482 -0.4359 H 0 0 0 0 0 0 0.5580 -4.5393 -0.7024 H 0 0 0 0 0 0 -1.2262 -6.6593 1.8602 H 0 0 0 0 0 0 -1.6496 -9.0350 1.4364 H 0 0 0 0 0 0 -0.8547 -10.1018 -0.6654 H 0 0 0 0 0 0 0.3639 -8.7891 -2.3408 H 0 0 0 0 0 0 2.0399 -5.9361 -3.8515 H 0 0 0 0 0 0 2.2296 -7.4827 -3.0333 H 0 0 0 0 0 0 0.7286 -7.1066 -3.9142 H 0 0 0 0 0 0 1.0691 -2.9042 3.7684 H 0 0 0 0 0 0 2.2918 -3.6668 2.7410 H 0 0 0 0 0 0 2.6126 -2.1039 3.4853 H 0 0 0 0 0 0 2.3551 1.6241 2.8660 H 0 0 0 0 0 0 3.6991 1.0728 1.8867 H 0 0 0 0 0 0 2.5180 3.7803 0.4659 H 0 0 0 0 0 0 4.9621 5.6774 2.6380 H 0 0 0 0 0 0 5.5235 8.0149 2.1554 H 0 0 0 0 0 0 4.4935 9.1832 0.2150 H 0 0 0 0 0 0 2.9030 8.0102 -1.2395 H 0 0 0 0 0 0 0.8974 6.8710 -1.7266 H 0 0 0 0 0 0 2.2434 6.3330 -2.7612 H 0 0 0 0 0 0 0.8366 5.3033 -2.5234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 44 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 38 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 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 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 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 39 3 0 0 0 M END > ZINC03240410 > -43.9074 > 8.18764e-05 > 1 $$$$ ZINC03241058 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.7907 6.9571 1.3695 C 0 0 0 0 0 0 1.9385 7.8427 0.8858 C 0 0 0 0 0 0 2.8642 7.0205 0.1909 O 0 0 0 0 0 0 4.0075 7.6018 -0.3221 C 0 0 0 0 0 0 4.3071 8.9833 -0.2234 C 0 0 0 0 0 0 5.4961 9.4955 -0.7759 C 0 0 0 0 0 0 6.3954 8.6362 -1.4320 C 0 0 0 0 0 0 6.1085 7.2628 -1.5369 C 0 0 0 0 0 0 4.9152 6.7424 -0.9809 C 0 0 0 0 0 0 4.5305 5.3776 -1.0345 N 0 0 0 0 0 0 5.1657 4.2993 -1.5228 C 0 0 0 0 0 0 6.2728 4.3238 -2.0537 O 0 0 0 0 0 0 4.4405 2.9572 -1.4131 C 0 0 0 0 0 0 2.9715 2.9546 -0.3335 S 0 0 0 0 0 0 2.4063 1.2204 -0.5037 C 0 0 0 0 0 0 3.0185 0.3406 -1.2401 N 0 0 0 0 0 0 2.5301 -0.9677 -1.3022 C 0 0 0 0 0 0 3.1997 -1.9183 -2.1014 C 0 0 0 0 0 0 2.7261 -3.2444 -2.1763 C 0 0 0 0 0 0 1.5810 -3.6234 -1.4516 C 0 0 0 0 0 0 0.9086 -2.6790 -0.6521 C 0 0 0 0 0 0 1.3828 -1.3510 -0.5770 C 0 0 0 0 0 0 0.6906 -0.3165 0.2618 C 0 0 0 0 0 0 -0.3161 -0.6276 0.9057 O 0 0 0 0 0 0 1.2338 0.9332 0.2552 N 0 0 0 0 0 0 0.5711 1.9418 1.0196 C 0 0 0 0 0 0 0.8447 2.0812 2.3957 C 0 0 0 0 0 0 0.2041 3.0862 3.1415 C 0 0 0 0 0 0 -0.7193 3.9665 2.5243 C 0 0 0 0 0 0 -1.0024 3.8255 1.1458 C 0 0 0 0 0 0 -0.3554 2.8088 0.4002 C 0 0 0 0 0 0 -1.9038 4.7157 0.5989 O 0 0 0 0 0 0 -2.2422 4.5821 -0.7727 C 0 0 0 0 0 0 -1.3690 4.9824 3.1946 O 0 0 0 0 0 0 -1.1146 5.1507 4.5805 C 0 0 0 0 0 0 3.3686 -4.1681 -2.9466 O 0 0 0 0 0 0 0.0460 7.5357 1.9161 H 0 0 0 0 0 0 0.2863 6.4765 0.5312 H 0 0 0 0 0 0 1.1549 6.1730 2.0332 H 0 0 0 0 0 0 2.4182 8.3208 1.7413 H 0 0 0 0 0 0 1.5503 8.6220 0.2282 H 0 0 0 0 0 0 3.6407 9.6730 0.2708 H 0 0 0 0 0 0 5.7182 10.5500 -0.6969 H 0 0 0 0 0 0 7.3079 9.0285 -1.8576 H 0 0 0 0 0 0 6.8195 6.6336 -2.0494 H 0 0 0 0 0 0 3.6316 5.2028 -0.6062 H 0 0 0 0 0 0 5.1491 2.2136 -1.0469 H 0 0 0 0 0 0 4.1466 2.6488 -2.4167 H 0 0 0 0 0 0 4.0786 -1.6213 -2.6546 H 0 0 0 0 0 0 1.2177 -4.6396 -1.5088 H 0 0 0 0 0 0 0.0290 -2.9753 -0.0977 H 0 0 0 0 0 0 1.5438 1.4185 2.8856 H 0 0 0 0 0 0 0.4401 3.1612 4.1913 H 0 0 0 0 0 0 -0.5534 2.6789 -0.6522 H 0 0 0 0 0 0 -2.6874 3.6083 -0.9810 H 0 0 0 0 0 0 -2.9768 5.3428 -1.0362 H 0 0 0 0 0 0 -1.3718 4.7292 -1.4135 H 0 0 0 0 0 0 -1.7068 5.9857 4.9546 H 0 0 0 0 0 0 -1.3993 4.2644 5.1489 H 0 0 0 0 0 0 -0.0651 5.3816 4.7675 H 0 0 0 0 0 0 4.1284 -3.8298 -3.3943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 25 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 49 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 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 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 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03241058 > 28.5863 > 9.20405e-05 > 1 $$$$ ZINC03244512 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 1.4896 2.2104 -0.4129 C 0 0 0 0 0 0 0.1923 1.4022 -0.2273 C 0 0 0 0 0 0 -0.4419 1.0730 -1.5930 C 0 0 0 0 0 0 -0.8046 2.0553 0.7740 C 0 0 1 0 0 0 -0.2650 2.2039 1.7112 H 0 0 0 0 0 0 -1.3879 3.4205 0.3814 C 0 0 0 0 0 0 -2.5356 3.5780 -0.0380 O 0 0 0 0 0 0 -0.4822 4.3912 0.5602 O 0 0 0 0 0 0 -0.7875 5.7471 0.2305 C 0 0 1 0 0 0 -1.4964 5.7941 -0.5999 H 0 0 0 0 0 0 -1.3683 6.5253 1.4108 C 0 0 0 0 0 0 -1.1220 6.1262 2.7458 C 0 0 0 0 0 0 -1.6604 6.8620 3.8194 C 0 0 0 0 0 0 -2.4448 8.0038 3.5687 C 0 0 0 0 0 0 -2.6903 8.4103 2.2436 C 0 0 0 0 0 0 -2.1537 7.6741 1.1697 C 0 0 0 0 0 0 0.5013 6.4258 -0.2593 C 0 0 0 0 0 0 0.4372 7.2949 -1.1267 O 0 0 0 0 0 0 1.6427 6.0205 0.3272 N 0 0 0 0 0 0 2.9782 6.4354 0.0855 C 0 0 0 0 0 0 3.9165 6.2314 1.1176 C 0 0 0 0 0 0 5.2625 6.5981 0.9378 C 0 0 0 0 0 0 5.6852 7.1625 -0.2803 C 0 0 0 0 0 0 4.7617 7.3615 -1.3339 C 0 0 0 0 0 0 3.4112 6.9895 -1.1426 C 0 0 0 0 0 0 5.1763 7.9367 -2.6454 C 0 0 0 0 0 0 4.4296 8.0253 -3.6180 O 0 0 0 0 0 0 6.6088 8.4422 -2.7780 C 0 0 0 0 0 0 -1.9044 1.1486 1.0653 N 0 0 0 0 0 0 -1.8997 0.2135 2.0166 C 0 0 0 0 0 0 -0.9105 -0.0353 2.7027 O 0 0 0 0 0 0 -3.1706 -0.5734 2.1556 C 0 0 0 0 0 0 -4.4316 0.0254 1.9205 C 0 0 0 0 0 0 -5.6146 -0.7256 2.0687 C 0 0 0 0 0 0 -5.5485 -2.0761 2.4612 C 0 0 0 0 0 0 -4.2993 -2.6745 2.7127 C 0 0 0 0 0 0 -3.1162 -1.9239 2.5649 C 0 0 0 0 0 0 1.3174 3.1451 -0.9472 H 0 0 0 0 0 0 1.9469 2.4497 0.5476 H 0 0 0 0 0 0 2.2223 1.6423 -0.9873 H 0 0 0 0 0 0 0.4980 0.4519 0.2143 H 0 0 0 0 0 0 0.2698 0.5602 -2.2408 H 0 0 0 0 0 0 -1.3064 0.4171 -1.4868 H 0 0 0 0 0 0 -0.7699 1.9729 -2.1144 H 0 0 0 0 0 0 -0.5233 5.2529 2.9584 H 0 0 0 0 0 0 -1.4726 6.5506 4.8370 H 0 0 0 0 0 0 -2.8574 8.5687 4.3923 H 0 0 0 0 0 0 -3.2892 9.2887 2.0494 H 0 0 0 0 0 0 -2.3410 7.9972 0.1549 H 0 0 0 0 0 0 1.5062 5.3517 1.0683 H 0 0 0 0 0 0 3.6121 5.8002 2.0603 H 0 0 0 0 0 0 5.9735 6.4447 1.7370 H 0 0 0 0 0 0 6.7260 7.4298 -0.3890 H 0 0 0 0 0 0 2.7150 7.1310 -1.9578 H 0 0 0 0 0 0 6.8213 9.1872 -2.0120 H 0 0 0 0 0 0 7.3129 7.6167 -2.6813 H 0 0 0 0 0 0 6.7526 8.9039 -3.7547 H 0 0 0 0 0 0 -2.7544 1.3027 0.5438 H 0 0 0 0 0 0 -4.5054 1.0653 1.6361 H 0 0 0 0 0 0 -6.5745 -0.2638 1.8869 H 0 0 0 0 0 0 -6.4560 -2.6510 2.5769 H 0 0 0 0 0 0 -4.2470 -3.7083 3.0225 H 0 0 0 0 0 0 -2.1593 -2.3859 2.7657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 29 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 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 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC03244512 > 4_S_29_6_2_5 > 9_S_8_17_11_10 > 0.180425 > 4.98878e-05 > 1 > 4_S_29_6_2_5 > 9_S_8_17_11_10 $$$$ ZINC03245246 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.3088 3.0641 -0.2931 C 0 0 0 0 0 0 2.9260 2.7530 -0.2071 O 0 0 0 0 0 0 2.3507 2.6903 1.0436 C 0 0 0 0 0 0 3.0481 2.9189 2.2547 C 0 0 0 0 0 0 2.3728 2.8367 3.4869 C 0 0 0 0 0 0 1.0015 2.5239 3.5281 C 0 0 0 0 0 0 0.2916 2.2835 2.3282 C 0 0 0 0 0 0 0.9775 2.3776 1.0981 C 0 0 0 0 0 0 -1.0958 1.9757 2.2751 N 0 0 0 0 0 0 -1.9402 1.5931 3.2488 C 0 0 0 0 0 0 -1.6247 1.4307 4.4250 O 0 0 0 0 0 0 -3.3903 1.3424 2.8318 C 0 0 0 0 0 0 -3.6801 1.3161 1.0286 S 0 0 0 0 0 0 -5.4185 1.0813 0.8086 C 0 0 0 0 0 0 -6.0501 1.1536 -0.4577 C 0 0 0 0 0 0 -7.3781 0.9704 -0.6118 N 0 0 0 0 0 0 -8.0893 0.7185 0.5146 C 0 0 0 0 0 0 -9.4823 0.5221 0.4264 C 0 0 0 0 0 0 -10.2536 0.2642 1.5756 C 0 0 0 0 0 0 -9.6312 0.1980 2.8347 C 0 0 0 0 0 0 -8.2403 0.3888 2.9390 C 0 0 0 0 0 0 -7.4540 0.6491 1.7990 C 0 0 0 0 0 0 -6.1171 0.8272 1.9351 N 0 0 0 0 0 0 -5.2067 1.5399 -1.9621 S 0 0 0 0 0 0 -4.6724 3.2751 -1.7913 C 0 0 0 0 0 0 -5.7418 4.2068 -1.2178 C 0 0 0 0 0 0 -5.4107 5.0722 -0.4126 O 0 0 0 0 0 0 -7.0012 3.9901 -1.6331 N 0 0 0 0 0 0 -8.2016 4.6260 -1.2196 C 0 0 0 0 0 0 -9.3997 3.8982 -1.3653 C 0 0 0 0 0 0 -10.6275 4.4693 -0.9847 C 0 0 0 0 0 0 -10.6700 5.7772 -0.4662 C 0 0 0 0 0 0 -9.4779 6.5300 -0.3267 C 0 0 0 0 0 0 -8.2532 5.9451 -0.7091 C 0 0 0 0 0 0 -9.4286 7.8179 0.1610 O 0 0 0 0 0 0 -10.6419 8.4254 0.5788 C 0 0 0 0 0 0 4.5219 4.0507 0.1207 H 0 0 0 0 0 0 4.9180 2.3175 0.2181 H 0 0 0 0 0 0 4.6108 3.0743 -1.3403 H 0 0 0 0 0 0 4.0995 3.1616 2.2669 H 0 0 0 0 0 0 2.9074 3.0167 4.4079 H 0 0 0 0 0 0 0.5174 2.4814 4.4921 H 0 0 0 0 0 0 0.4533 2.2047 0.1698 H 0 0 0 0 0 0 -1.5249 1.9994 1.3611 H 0 0 0 0 0 0 -3.7118 0.3910 3.2566 H 0 0 0 0 0 0 -4.0128 2.1173 3.2802 H 0 0 0 0 0 0 -9.9602 0.5705 -0.5400 H 0 0 0 0 0 0 -11.3222 0.1168 1.4910 H 0 0 0 0 0 0 -10.2191 0.0008 3.7216 H 0 0 0 0 0 0 -7.7618 0.3385 3.9058 H 0 0 0 0 0 0 -3.7937 3.3127 -1.1474 H 0 0 0 0 0 0 -4.3605 3.6508 -2.7656 H 0 0 0 0 0 0 -7.1112 3.1688 -2.2114 H 0 0 0 0 0 0 -9.3843 2.8920 -1.7592 H 0 0 0 0 0 0 -11.5408 3.9028 -1.0908 H 0 0 0 0 0 0 -11.6302 6.1823 -0.1864 H 0 0 0 0 0 0 -7.3554 6.5361 -0.6052 H 0 0 0 0 0 0 -10.4324 9.4294 0.9474 H 0 0 0 0 0 0 -11.3464 8.5186 -0.2488 H 0 0 0 0 0 0 -11.1084 7.8667 1.3913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 42 1 0 0 0 7 8 1 0 0 0 7 9 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 13 1 0 0 0 12 45 1 0 0 0 12 46 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 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 47 1 0 0 0 19 20 1 0 0 0 19 48 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 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03245246 > 32.5504 > 0.000122407 > 1 $$$$ ZINC03245257 3D Structure written by MMmdl. 58 63 0 0 1 0 999 V2000 13.8197 -1.2155 6.8747 C 0 0 0 0 0 0 13.3316 -0.1385 6.1137 C 0 0 0 0 0 0 12.0494 -0.2133 5.5368 C 0 0 0 0 0 0 11.2402 -1.3542 5.7085 C 0 0 0 0 0 0 11.7380 -2.4527 6.4848 C 0 0 0 0 0 0 13.0234 -2.3624 7.0555 C 0 0 0 0 0 0 10.9974 -3.5713 6.6785 N 0 0 0 0 0 0 9.7748 -3.5982 6.1065 C 0 0 0 0 0 0 9.2831 -2.5132 5.3400 C 0 0 0 0 0 0 10.0106 -1.3937 5.1394 N 0 0 0 0 0 0 7.6847 -2.5277 4.5822 S 0 0 0 0 0 0 7.5012 -0.9219 3.7304 C 0 0 0 0 0 0 6.1690 -0.7237 3.0051 C 0 0 0 0 0 0 5.9382 0.3603 2.4758 O 0 0 0 0 0 0 5.3255 -1.7708 3.0057 N 0 0 0 0 0 0 4.0294 -1.9112 2.4376 C 0 0 0 0 0 0 3.4825 -1.0076 1.4804 C 0 0 0 0 0 0 2.1907 -1.2128 0.9443 C 0 0 0 0 0 0 1.4693 -2.3340 1.3790 C 0 0 0 0 0 0 1.9935 -3.2172 2.2980 C 0 0 0 0 0 0 3.2731 -3.0376 2.8462 C 0 0 0 0 0 0 1.0976 -4.2077 2.5398 O 0 0 0 0 0 0 -0.0201 -3.9175 1.7392 C 0 0 0 0 0 0 0.2275 -2.7406 1.0137 O 0 0 0 0 0 0 8.8384 -5.0737 6.3814 S 0 0 0 0 0 0 9.8877 -6.1697 7.3991 C 0 0 0 0 0 0 9.2608 -7.5195 7.7528 C 0 0 0 0 0 0 9.9347 -8.3425 8.3664 O 0 0 0 0 0 0 7.9925 -7.7147 7.3512 N 0 0 0 0 0 0 7.1376 -8.8393 7.5155 C 0 0 0 0 0 0 5.9387 -8.8460 6.7537 C 0 0 0 0 0 0 5.0155 -9.9113 6.8531 C 0 0 0 0 0 0 5.3192 -10.9596 7.7336 C 0 0 0 0 0 0 6.4756 -10.9609 8.4838 C 0 0 0 0 0 0 7.4099 -9.9157 8.4041 C 0 0 0 0 0 0 6.5172 -12.0807 9.2501 O 0 0 0 0 0 0 5.3445 -12.7938 8.9536 C 0 0 0 0 0 0 4.5991 -12.0776 8.0023 O 0 0 0 0 0 0 14.8045 -1.1630 7.3201 H 0 0 0 0 0 0 13.9398 0.7453 5.9718 H 0 0 0 0 0 0 11.6746 0.6139 4.9525 H 0 0 0 0 0 0 13.3982 -3.1896 7.6399 H 0 0 0 0 0 0 8.3064 -0.8103 3.0038 H 0 0 0 0 0 0 7.6175 -0.1189 4.4589 H 0 0 0 0 0 0 5.6721 -2.5593 3.5338 H 0 0 0 0 0 0 4.0374 -0.1491 1.1341 H 0 0 0 0 0 0 1.7717 -0.5300 0.2204 H 0 0 0 0 0 0 3.6541 -3.7482 3.5641 H 0 0 0 0 0 0 -0.8977 -3.7788 2.3718 H 0 0 0 0 0 0 -0.2003 -4.7419 1.0482 H 0 0 0 0 0 0 10.8238 -6.3544 6.8713 H 0 0 0 0 0 0 10.1425 -5.6573 8.3272 H 0 0 0 0 0 0 7.6202 -6.9401 6.8205 H 0 0 0 0 0 0 5.7174 -8.0315 6.0794 H 0 0 0 0 0 0 4.1046 -9.9221 6.2735 H 0 0 0 0 0 0 8.2955 -9.9586 9.0190 H 0 0 0 0 0 0 4.7544 -12.9207 9.8620 H 0 0 0 0 0 0 5.6049 -13.7740 8.5525 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 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 42 1 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 9 11 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 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 25 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 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 35 2 0 0 0 30 31 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 38 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 57 1 0 0 0 37 58 1 0 0 0 M END > ZINC03245257 > 50.1522 > 8.16976e-05 > 1 $$$$ ZINC03245748 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 9.7674 10.3514 0.8984 C 0 0 0 0 0 0 8.4412 9.5893 0.9008 C 0 0 0 0 0 0 8.6756 8.2869 1.4159 O 0 0 0 0 0 0 7.6089 7.4203 1.5135 C 0 0 0 0 0 0 7.8771 6.1374 2.0296 C 0 0 0 0 0 0 6.8499 5.1850 2.1681 C 0 0 0 0 0 0 5.5283 5.5096 1.7992 C 0 0 0 0 0 0 5.2534 6.7858 1.2658 C 0 0 0 0 0 0 6.2827 7.7371 1.1278 C 0 0 0 0 0 0 4.5113 4.5668 1.9273 N 0 0 0 0 0 0 3.8633 4.5560 3.0490 C 0 0 0 0 0 0 2.8274 3.6389 3.2868 N 0 0 0 0 0 0 2.2818 3.6694 4.5254 C 0 0 0 0 0 0 1.5109 2.8288 4.9922 O 0 0 0 0 0 0 2.7007 4.8507 5.3972 C 0 0 2 0 0 0 1.8867 5.5775 5.4061 H 0 0 0 0 0 0 4.0759 5.5911 4.5251 S 0 0 0 0 0 0 3.0773 4.4155 6.8320 C 0 0 0 0 0 0 1.8821 4.4954 7.7823 C 0 0 0 0 0 0 1.8012 5.4430 8.5588 O 0 0 0 0 0 0 0.9809 3.5035 7.6854 N 0 0 0 0 0 0 -0.2223 3.3045 8.4103 C 0 0 0 0 0 0 -1.1962 2.4711 7.8233 C 0 0 0 0 0 0 -2.4099 2.2081 8.4880 C 0 0 0 0 0 0 -2.6680 2.7704 9.7606 C 0 0 0 0 0 0 -1.6844 3.5957 10.3507 C 0 0 0 0 0 0 -0.4705 3.8597 9.6868 C 0 0 0 0 0 0 -3.9405 2.5148 10.4957 C 0 0 0 0 0 0 -4.1879 2.9773 11.6080 O 0 0 0 0 0 0 -4.9851 1.6312 9.8226 C 0 0 0 0 0 0 2.4652 2.7067 2.1891 C 0 0 0 0 0 0 1.1784 1.9030 2.3269 C 0 0 0 0 0 0 1.2297 0.5240 2.6623 C 0 0 0 0 0 0 0.0412 -0.2266 2.8136 C 0 0 0 0 0 0 -1.1809 0.4359 2.6202 C 0 0 0 0 0 0 -1.2347 1.7741 2.2903 C 0 0 0 0 0 0 -0.0708 2.5421 2.1327 C 0 0 0 0 0 0 -2.5293 2.1601 2.1633 O 0 0 0 0 0 0 -3.2980 1.0128 2.4199 C 0 0 0 0 0 0 -2.4405 -0.0608 2.7116 O 0 0 0 0 0 0 10.1736 10.4292 1.9071 H 0 0 0 0 0 0 10.5067 9.8446 0.2779 H 0 0 0 0 0 0 9.6375 11.3613 0.5095 H 0 0 0 0 0 0 8.0494 9.5319 -0.1160 H 0 0 0 0 0 0 7.7150 10.1189 1.5195 H 0 0 0 0 0 0 8.8857 5.8826 2.3196 H 0 0 0 0 0 0 7.0827 4.2058 2.5601 H 0 0 0 0 0 0 4.2495 7.0422 0.9604 H 0 0 0 0 0 0 6.0279 8.7028 0.7202 H 0 0 0 0 0 0 3.5009 3.4102 6.8555 H 0 0 0 0 0 0 3.8519 5.0743 7.2264 H 0 0 0 0 0 0 1.1203 2.8785 6.8973 H 0 0 0 0 0 0 -1.0212 2.0310 6.8510 H 0 0 0 0 0 0 -3.1308 1.5688 8.0009 H 0 0 0 0 0 0 -1.8562 4.0328 11.3249 H 0 0 0 0 0 0 0.2590 4.4865 10.1784 H 0 0 0 0 0 0 -5.2959 2.0668 8.8737 H 0 0 0 0 0 0 -4.5816 0.6350 9.6449 H 0 0 0 0 0 0 -5.8630 1.5375 10.4616 H 0 0 0 0 0 0 3.2953 2.0138 2.0417 H 0 0 0 0 0 0 2.3727 3.2620 1.2536 H 0 0 0 0 0 0 2.1820 0.0382 2.8166 H 0 0 0 0 0 0 0.0679 -1.2742 3.0734 H 0 0 0 0 0 0 -0.1363 3.5896 1.8798 H 0 0 0 0 0 0 -3.9569 1.1965 3.2691 H 0 0 0 0 0 0 -3.8990 0.7721 1.5421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 49 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 31 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 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 40 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC03245748 > 15_R_17_13_18_16 > 4.60544 > 7.97646e-05 > 1 > 15_R_17_13_18_16 $$$$ ZINC03245772 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 7.6401 -7.5657 -3.0368 C 0 0 0 0 0 0 7.3360 -7.5334 -1.6648 C 0 0 0 0 0 0 6.4053 -6.5905 -1.1736 C 0 0 0 0 0 0 5.8241 -5.7130 -2.1254 C 0 0 0 0 0 0 6.1135 -5.7434 -3.4427 N 0 0 0 0 0 0 7.0050 -6.6470 -3.8849 C 0 0 0 0 0 0 4.5897 -4.5088 -1.7201 S 0 0 0 0 0 0 4.2964 -3.5255 -3.2291 C 0 0 0 0 0 0 3.3370 -2.3505 -3.0454 C 0 0 0 0 0 0 2.9002 -1.7786 -4.0411 O 0 0 0 0 0 0 3.0327 -2.0201 -1.7777 N 0 0 0 0 0 0 2.1841 -0.9979 -1.2706 C 0 0 0 0 0 0 1.6982 0.0828 -2.0458 C 0 0 0 0 0 0 0.8666 1.0582 -1.4631 C 0 0 0 0 0 0 0.5116 0.9732 -0.1048 C 0 0 0 0 0 0 1.0197 -0.0884 0.6869 C 0 0 0 0 0 0 1.8416 -1.0676 0.0971 C 0 0 0 0 0 0 0.7193 -0.1895 2.0266 O 0 0 0 0 0 0 0.1933 1.0012 2.6023 C 0 0 0 0 0 0 -0.8929 1.5801 1.6823 C 0 0 0 0 0 0 -0.3155 1.9339 0.4306 O 0 0 0 0 0 0 6.1016 -6.5546 0.2869 C 0 0 0 0 0 0 5.7804 -5.5490 0.9173 O 0 0 0 0 0 0 6.2250 -7.7657 0.8560 O 0 0 0 0 0 0 6.0046 -7.9112 2.2569 C 0 0 0 0 0 0 6.1298 -9.3855 2.6437 C 0 0 0 0 0 0 6.5127 -9.6796 3.7728 O 0 0 0 0 0 0 5.8044 -10.2760 1.6888 N 0 0 0 0 0 0 5.8126 -11.6975 1.7239 C 0 0 0 0 0 0 5.7429 -12.3701 0.4852 C 0 0 0 0 0 0 5.7382 -13.7768 0.4342 C 0 0 0 0 0 0 5.7972 -14.5306 1.6200 C 0 0 0 0 0 0 5.8327 -13.8660 2.8728 C 0 0 0 0 0 0 5.8503 -12.4583 2.9184 C 0 0 0 0 0 0 5.8565 -14.5716 4.0546 O 0 0 0 0 0 0 5.4847 -15.9397 3.9322 C 0 0 0 0 0 0 6.2122 -16.5626 2.7307 C 0 0 0 0 0 0 5.8064 -15.9039 1.5359 O 0 0 0 0 0 0 8.3527 -8.2746 -3.4334 H 0 0 0 0 0 0 7.8321 -8.2280 -1.0022 H 0 0 0 0 0 0 7.2148 -6.6393 -4.9444 H 0 0 0 0 0 0 3.9047 -4.1800 -4.0082 H 0 0 0 0 0 0 5.2482 -3.1353 -3.5898 H 0 0 0 0 0 0 3.4461 -2.6403 -1.0949 H 0 0 0 0 0 0 1.9492 0.1902 -3.0901 H 0 0 0 0 0 0 0.4930 1.8737 -2.0642 H 0 0 0 0 0 0 2.2103 -1.8739 0.7137 H 0 0 0 0 0 0 -0.2236 0.7657 3.5815 H 0 0 0 0 0 0 0.9958 1.7239 2.7574 H 0 0 0 0 0 0 -1.6969 0.8587 1.5291 H 0 0 0 0 0 0 -1.3368 2.4692 2.1302 H 0 0 0 0 0 0 6.7343 -7.3254 2.8193 H 0 0 0 0 0 0 5.0087 -7.5609 2.5341 H 0 0 0 0 0 0 5.5754 -9.8521 0.8031 H 0 0 0 0 0 0 5.7011 -11.8160 -0.4410 H 0 0 0 0 0 0 5.6967 -14.2842 -0.5182 H 0 0 0 0 0 0 5.8776 -11.9879 3.8893 H 0 0 0 0 0 0 4.4030 -16.0211 3.8162 H 0 0 0 0 0 0 5.7517 -16.4616 4.8512 H 0 0 0 0 0 0 5.9723 -17.6228 2.6487 H 0 0 0 0 0 0 7.2939 -16.4837 2.8488 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 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 6 41 1 0 0 0 7 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 2 0 0 0 9 11 1 0 0 0 11 12 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 21 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 19 20 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 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 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 38 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03245772 > -32.5395 > 0.000127518 > 1 $$$$ ZINC03249432 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -2.4641 -3.1318 2.0791 C 0 0 0 0 0 0 -2.4783 -1.7453 2.6884 C 0 0 0 0 0 0 -3.6586 -1.2393 3.2698 C 0 0 0 0 0 0 -3.6726 0.0508 3.8338 C 0 0 0 0 0 0 -2.5097 0.8503 3.8102 C 0 0 0 0 0 0 -1.3255 0.3357 3.2406 C 0 0 0 0 0 0 -1.3114 -0.9544 2.6766 C 0 0 0 0 0 0 -2.5208 2.1239 4.3741 N 0 0 0 0 0 0 -2.8537 3.1034 3.5944 C 0 0 0 0 0 0 -2.8889 4.4278 4.0584 N 0 0 0 0 0 0 -3.1690 5.3733 3.1309 C 0 0 0 0 0 0 -3.0554 6.5905 3.2881 O 0 0 0 0 0 0 -3.6414 4.8456 1.7784 C 0 0 2 0 0 0 -4.7236 4.9731 1.7180 H 0 0 0 0 0 0 -3.3072 3.0894 1.8365 S 0 0 0 0 0 0 -2.9294 5.5426 0.5964 C 0 0 0 0 0 0 -3.7186 6.7496 0.0882 C 0 0 0 0 0 0 -4.3710 6.6418 -0.9464 O 0 0 0 0 0 0 -3.6456 7.8630 0.8368 N 0 0 0 0 0 0 -4.2640 9.1245 0.6399 C 0 0 0 0 0 0 -4.4023 9.9559 1.7700 C 0 0 0 0 0 0 -4.9885 11.2315 1.6545 C 0 0 0 0 0 0 -5.4412 11.7025 0.3993 C 0 0 0 0 0 0 -5.2901 10.8709 -0.7331 C 0 0 0 0 0 0 -4.7044 9.5949 -0.6186 C 0 0 0 0 0 0 -6.0663 13.0471 0.2369 C 0 0 0 0 0 0 -6.4554 13.4902 -0.8423 O 0 0 0 0 0 0 -6.2277 13.9112 1.4828 C 0 0 0 0 0 0 -2.5767 4.6657 5.4905 C 0 0 0 0 0 0 -2.8721 6.0436 6.0695 C 0 0 0 0 0 0 -1.8136 6.9590 6.3110 C 0 0 0 0 0 0 -2.0781 8.2480 6.8280 C 0 0 0 0 0 0 -3.4144 8.5859 7.0929 C 0 0 0 0 0 0 -4.4447 7.6981 6.8635 C 0 0 0 0 0 0 -4.2102 6.4123 6.3522 C 0 0 0 0 0 0 -5.6258 8.2740 7.2019 O 0 0 0 0 0 0 -5.3060 9.5621 7.6616 C 0 0 0 0 0 0 -3.9159 9.7481 7.5821 O 0 0 0 0 0 0 -3.1703 -3.7883 2.5883 H 0 0 0 0 0 0 -1.4735 -3.5811 2.1556 H 0 0 0 0 0 0 -2.7389 -3.0821 1.0253 H 0 0 0 0 0 0 -4.5575 -1.8382 3.2884 H 0 0 0 0 0 0 -4.5812 0.4247 4.2828 H 0 0 0 0 0 0 -0.4232 0.9296 3.2320 H 0 0 0 0 0 0 -0.4000 -1.3337 2.2378 H 0 0 0 0 0 0 -1.9142 5.8479 0.8547 H 0 0 0 0 0 0 -2.8278 4.8454 -0.2362 H 0 0 0 0 0 0 -3.1824 7.7426 1.7325 H 0 0 0 0 0 0 -4.0642 9.6167 2.7398 H 0 0 0 0 0 0 -5.0801 11.8341 2.5457 H 0 0 0 0 0 0 -5.6235 11.2106 -1.7041 H 0 0 0 0 0 0 -4.5975 8.9961 -1.5112 H 0 0 0 0 0 0 -5.2549 14.1277 1.9229 H 0 0 0 0 0 0 -6.7053 14.8557 1.2232 H 0 0 0 0 0 0 -6.8493 13.4028 2.2191 H 0 0 0 0 0 0 -3.1313 3.9561 6.1078 H 0 0 0 0 0 0 -1.5218 4.4382 5.6526 H 0 0 0 0 0 0 -0.7939 6.6799 6.0893 H 0 0 0 0 0 0 -1.2819 8.9539 7.0108 H 0 0 0 0 0 0 -5.0324 5.7355 6.1749 H 0 0 0 0 0 0 -5.8110 10.3064 7.0450 H 0 0 0 0 0 0 -5.6304 9.6711 8.6972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 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 29 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 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 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 50 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 38 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03249432 > 13_R_15_11_16_14 > 5.626 > 8.38849e-05 > 1 > 13_R_15_11_16_14 $$$$ ZINC03250602 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -0.5295 -5.9702 -12.1010 C 0 0 0 0 0 0 0.7834 -5.7169 -12.5766 O 0 0 0 0 0 0 1.6249 -4.9433 -11.8031 C 0 0 0 0 0 0 1.2340 -4.3219 -10.5925 C 0 0 0 0 0 0 2.1460 -3.5434 -9.8493 C 0 0 0 0 0 0 3.4615 -3.3764 -10.3327 C 0 0 0 0 0 0 3.8769 -3.9878 -11.5401 C 0 0 0 0 0 0 2.9474 -4.7661 -12.2660 C 0 0 0 0 0 0 3.3361 -5.3751 -13.4308 O 0 0 0 0 0 0 3.2094 -4.5355 -14.5648 C 0 0 0 0 0 0 5.1475 -3.8645 -12.0651 O 0 0 0 0 0 0 6.1206 -3.1479 -11.3203 C 0 0 0 0 0 0 1.7267 -2.8917 -8.5948 C 0 0 0 0 0 0 0.5241 -2.2989 -8.4705 C 0 0 0 0 0 0 2.6473 -2.9892 -7.5636 N 0 0 0 0 0 0 2.4473 -2.4381 -6.3026 N 0 0 0 0 0 0 3.3847 -2.5472 -5.3549 C 0 0 0 0 0 0 4.4659 -3.1020 -5.5558 O 0 0 0 0 0 0 3.0690 -1.8820 -4.0478 C 0 0 0 0 0 0 4.0995 -1.2581 -3.3125 C 0 0 0 0 0 0 3.8188 -0.6229 -2.0874 C 0 0 0 0 0 0 2.5045 -0.6203 -1.5763 C 0 0 0 0 0 0 1.4756 -1.2650 -2.2936 C 0 0 0 0 0 0 1.7560 -1.8946 -3.5218 C 0 0 0 0 0 0 2.1987 0.0772 -0.2600 C 0 0 0 0 0 0 1.6824 1.4491 -0.3345 N 0 0 0 0 0 0 1.3994 2.1961 0.8458 C 0 0 0 0 0 0 1.5085 1.8879 2.2186 C 0 0 0 0 0 0 1.1394 2.8705 3.1736 C 0 0 0 0 0 0 0.6659 4.1487 2.7717 C 0 0 0 0 0 0 0.5519 4.4703 1.4007 C 0 0 0 0 0 0 0.9320 3.4572 0.5205 C 0 0 0 0 0 0 0.9159 3.5153 -0.8527 C 0 0 0 0 0 0 0.4753 4.7064 -1.4613 C 0 0 0 0 0 0 0.0724 5.7820 -0.6274 C 0 0 0 0 0 0 0.1097 5.6666 0.7895 C 0 0 0 0 0 0 1.3967 2.2243 -1.4191 C 0 0 0 0 0 0 1.4815 1.9750 -2.6212 O 0 0 0 0 0 0 -1.1072 -5.0489 -12.0163 H 0 0 0 0 0 0 -1.0474 -6.6196 -12.8067 H 0 0 0 0 0 0 -0.5132 -6.4791 -11.1362 H 0 0 0 0 0 0 0.2338 -4.4407 -10.2074 H 0 0 0 0 0 0 4.1395 -2.7584 -9.7653 H 0 0 0 0 0 0 3.8392 -3.6492 -14.4768 H 0 0 0 0 0 0 3.5179 -5.0790 -15.4575 H 0 0 0 0 0 0 2.1754 -4.2173 -14.7055 H 0 0 0 0 0 0 6.2778 -3.5919 -10.3363 H 0 0 0 0 0 0 7.0723 -3.1787 -11.8507 H 0 0 0 0 0 0 5.8419 -2.0997 -11.2054 H 0 0 0 0 0 0 -0.1635 -2.2593 -9.3032 H 0 0 0 0 0 0 0.1948 -1.8382 -7.5523 H 0 0 0 0 0 0 3.5127 -3.5099 -7.6738 H 0 0 0 0 0 0 1.5936 -1.9212 -6.1633 H 0 0 0 0 0 0 5.1097 -1.2573 -3.6984 H 0 0 0 0 0 0 4.6174 -0.1345 -1.5479 H 0 0 0 0 0 0 0.4659 -1.2701 -1.9091 H 0 0 0 0 0 0 0.9550 -2.3895 -4.0512 H 0 0 0 0 0 0 3.1040 0.0872 0.3478 H 0 0 0 0 0 0 1.4756 -0.5279 0.2877 H 0 0 0 0 0 0 1.8666 0.9219 2.5439 H 0 0 0 0 0 0 1.2199 2.6436 4.2270 H 0 0 0 0 0 0 0.3918 4.8789 3.5192 H 0 0 0 0 0 0 0.4486 4.7903 -2.5386 H 0 0 0 0 0 0 -0.2681 6.7037 -1.0770 H 0 0 0 0 0 0 -0.2020 6.4995 1.4025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 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 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 37 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 M END > ZINC03250602 > 69.1085 > 9.13217e-05 > 1 $$$$ ZINC03251159 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -8.8110 -0.2959 -9.5748 C 0 0 0 0 0 0 -8.6374 0.9733 -10.1844 O 0 0 0 0 0 0 -7.7165 1.8472 -9.6431 C 0 0 0 0 0 0 -6.9256 1.5568 -8.5047 C 0 0 0 0 0 0 -6.0025 2.5010 -8.0064 C 0 0 0 0 0 0 -5.8674 3.7512 -8.6527 C 0 0 0 0 0 0 -6.6483 4.0603 -9.7910 C 0 0 0 0 0 0 -7.5625 3.1026 -10.2700 C 0 0 0 0 0 0 -8.3012 3.4270 -11.3675 O 0 0 0 0 0 0 -6.5831 5.2529 -10.4838 O 0 0 0 0 0 0 -5.6709 6.2416 -10.0260 C 0 0 0 0 0 0 -5.1996 2.1601 -6.8207 C 0 0 0 0 0 0 -4.3413 2.9761 -6.3224 N 0 0 0 0 0 0 -3.6510 2.5719 -5.2288 N 0 0 0 0 0 0 -2.7388 3.3237 -4.5938 C 0 0 0 0 0 0 -2.4761 4.4861 -4.9004 O 0 0 0 0 0 0 -2.0996 2.6739 -3.3995 C 0 0 0 0 0 0 -1.7490 3.4597 -2.2804 C 0 0 0 0 0 0 -1.1383 2.8712 -1.1564 C 0 0 0 0 0 0 -0.8642 1.4878 -1.1398 C 0 0 0 0 0 0 -1.1888 0.7018 -2.2647 C 0 0 0 0 0 0 -1.7998 1.2908 -3.3896 C 0 0 0 0 0 0 -0.2031 0.8542 0.0752 C 0 0 0 0 0 0 -0.7634 1.2545 1.3571 N 0 0 0 0 0 0 -2.0503 1.1515 1.7480 C 0 0 0 0 0 0 -3.1580 0.6176 1.0548 C 0 0 0 0 0 0 -4.4341 0.6094 1.6604 C 0 0 0 0 0 0 -4.6208 1.1288 2.9617 C 0 0 0 0 0 0 -3.5340 1.6664 3.6834 C 0 0 0 0 0 0 -2.2822 1.6543 3.0405 C 0 0 0 0 0 0 -1.1156 2.1500 3.6308 C 0 0 0 0 0 0 -1.1693 2.6933 4.9264 C 0 0 0 0 0 0 -2.4100 2.7237 5.6028 C 0 0 0 0 0 0 -3.5784 2.2148 4.9859 C 0 0 0 0 0 0 0.2624 1.9685 2.5366 S 0 0 0 0 0 0 1.1833 0.9195 2.9976 O 0 0 0 0 0 0 0.7009 3.2665 2.0041 O 0 0 0 0 0 0 -9.5682 -0.8558 -10.1236 H 0 0 0 0 0 0 -7.8894 -0.8789 -9.5980 H 0 0 0 0 0 0 -9.1553 -0.1997 -8.5443 H 0 0 0 0 0 0 -7.0167 0.6078 -8.0001 H 0 0 0 0 0 0 -5.1578 4.4649 -8.2613 H 0 0 0 0 0 0 -8.0597 4.3000 -11.6423 H 0 0 0 0 0 0 -4.6413 5.8826 -10.0621 H 0 0 0 0 0 0 -5.7358 7.1182 -10.6706 H 0 0 0 0 0 0 -5.9060 6.5624 -9.0102 H 0 0 0 0 0 0 -5.3536 1.1800 -6.3659 H 0 0 0 0 0 0 -3.8538 1.6510 -4.8758 H 0 0 0 0 0 0 -1.9482 4.5229 -2.2855 H 0 0 0 0 0 0 -0.8745 3.4858 -0.3062 H 0 0 0 0 0 0 -0.9629 -0.3549 -2.2727 H 0 0 0 0 0 0 -2.0177 0.6735 -4.2488 H 0 0 0 0 0 0 -0.2494 -0.2329 0.0078 H 0 0 0 0 0 0 0.8569 1.1139 0.0548 H 0 0 0 0 0 0 -3.0384 0.2195 0.0582 H 0 0 0 0 0 0 -5.2774 0.2030 1.1213 H 0 0 0 0 0 0 -5.6060 1.1132 3.4055 H 0 0 0 0 0 0 -0.2697 3.0777 5.3842 H 0 0 0 0 0 0 -2.4669 3.1389 6.5990 H 0 0 0 0 0 0 -4.5170 2.2476 5.5207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 48 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 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 35 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 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 37 2 0 0 0 M END > ZINC03251159 > 41.8314 > 5.57239e-05 > 1 $$$$ ZINC03252835 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 7.7173 1.9962 -0.8844 C 0 0 0 0 0 0 7.5592 0.6118 -0.6090 O 0 0 0 0 0 0 6.3064 0.1383 -0.2720 C 0 0 0 0 0 0 5.1723 0.9803 -0.1563 C 0 0 0 0 0 0 3.8876 0.4697 0.1381 C 0 0 0 0 0 0 3.7660 -0.9223 0.3411 C 0 0 0 0 0 0 4.8773 -1.7866 0.2477 C 0 0 0 0 0 0 6.1481 -1.2562 -0.0582 C 0 0 0 0 0 0 7.1886 -2.1513 -0.1644 O 0 0 0 0 0 0 8.3697 -1.8377 0.5599 C 0 0 0 0 0 0 4.7683 -3.1503 0.4190 O 0 0 0 0 0 0 3.7855 -3.6142 1.3353 C 0 0 0 0 0 0 2.6984 1.3557 0.2058 C 0 0 0 0 0 0 1.5127 0.9750 0.8498 C 0 0 0 0 0 0 0.3712 1.8087 0.8135 C 0 0 0 0 0 0 0.4898 3.0638 0.1502 C 0 0 0 0 0 0 -0.5765 3.9955 0.0401 C 0 0 0 0 0 0 -0.4000 5.2205 -0.6288 C 0 0 0 0 0 0 0.8414 5.5331 -1.2038 C 0 0 0 0 0 0 1.8978 4.6113 -1.1094 C 0 0 0 0 0 0 1.7429 3.3791 -0.4453 C 0 0 0 0 0 0 2.7982 2.5430 -0.4170 N 0 0 0 0 0 0 -0.8784 1.2915 1.4557 C 0 0 0 0 0 0 -1.7740 1.9772 1.9465 O 0 0 0 0 0 0 -0.9091 -0.0485 1.4352 O 0 0 0 0 0 0 -1.9881 -0.7742 2.0033 C 0 0 0 0 0 0 -1.6667 -2.2655 1.8831 C 0 0 0 0 0 0 -1.9910 -3.0306 2.7883 O 0 0 0 0 0 0 -1.0187 -2.6282 0.7607 N 0 0 0 0 0 0 -0.4907 -3.8827 0.3328 C 0 0 0 0 0 0 -0.8911 -5.1022 0.9344 C 0 0 0 0 0 0 -0.3774 -6.3315 0.4861 C 0 0 0 0 0 0 0.5331 -6.3653 -0.5816 C 0 0 0 0 0 0 0.9334 -5.1660 -1.1968 C 0 0 0 0 0 0 0.4458 -3.9139 -0.7481 C 0 0 0 0 0 0 0.9113 -2.6585 -1.4511 C 0 0 0 0 0 0 0.2239 -1.6429 -1.5069 O 0 0 0 0 0 0 2.1496 -2.6674 -1.9312 N 0 0 0 0 0 0 7.0965 2.3103 -1.7247 H 0 0 0 0 0 0 7.4831 2.6064 -0.0111 H 0 0 0 0 0 0 8.7554 2.1919 -1.1524 H 0 0 0 0 0 0 5.2600 2.0440 -0.3124 H 0 0 0 0 0 0 2.7938 -1.3425 0.5324 H 0 0 0 0 0 0 8.8531 -2.7626 0.8738 H 0 0 0 0 0 0 9.0788 -1.2958 -0.0659 H 0 0 0 0 0 0 8.1660 -1.2504 1.4569 H 0 0 0 0 0 0 3.8059 -3.0489 2.2684 H 0 0 0 0 0 0 2.7834 -3.5645 0.9116 H 0 0 0 0 0 0 3.9846 -4.6580 1.5778 H 0 0 0 0 0 0 1.4683 0.0328 1.3722 H 0 0 0 0 0 0 -1.5509 3.8035 0.4596 H 0 0 0 0 0 0 -1.2214 5.9212 -0.7002 H 0 0 0 0 0 0 0.9820 6.4724 -1.7195 H 0 0 0 0 0 0 2.8521 4.8403 -1.5568 H 0 0 0 0 0 0 -2.1212 -0.5110 3.0544 H 0 0 0 0 0 0 -2.9198 -0.5589 1.4779 H 0 0 0 0 0 0 -0.8061 -1.8548 0.1364 H 0 0 0 0 0 0 -1.6070 -5.1268 1.7416 H 0 0 0 0 0 0 -0.6958 -7.2504 0.9568 H 0 0 0 0 0 0 0.9155 -7.3123 -0.9355 H 0 0 0 0 0 0 1.6154 -5.2233 -2.0323 H 0 0 0 0 0 0 2.7462 -3.4685 -1.7976 H 0 0 0 0 0 0 2.4948 -1.8321 -2.3774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 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 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03252835 > -41.2663 > 0.000109827 > 1 $$$$ ZINC03254942 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -14.6419 -4.3790 -1.5522 C 0 0 0 0 0 0 -13.4731 -5.1500 -1.3180 O 0 0 0 0 0 0 -12.3476 -4.5073 -0.8434 C 0 0 0 0 0 0 -12.2585 -3.1058 -0.6687 C 0 0 0 0 0 0 -11.0835 -2.4982 -0.1744 C 0 0 0 0 0 0 -9.9841 -3.3225 0.1492 C 0 0 0 0 0 0 -10.0432 -4.7266 -0.0181 C 0 0 0 0 0 0 -11.2277 -5.3062 -0.5213 C 0 0 0 0 0 0 -11.2900 -6.6673 -0.6720 O 0 0 0 0 0 0 -11.0595 -7.0943 -2.0035 C 0 0 0 0 0 0 -8.9986 -5.5797 0.2743 O 0 0 0 0 0 0 -7.8242 -5.0396 0.8598 C 0 0 0 0 0 0 -11.0019 -1.0321 -0.0107 C 0 0 0 0 0 0 -9.8145 -0.3182 -0.2366 C 0 0 0 0 0 0 -9.7991 1.0838 -0.0738 C 0 0 0 0 0 0 -11.0019 1.7312 0.3226 C 0 0 0 0 0 0 -11.0966 3.1327 0.5269 C 0 0 0 0 0 0 -12.3104 3.7209 0.9269 C 0 0 0 0 0 0 -13.4444 2.9185 1.1309 C 0 0 0 0 0 0 -13.3545 1.5295 0.9334 C 0 0 0 0 0 0 -12.1502 0.9204 0.5321 C 0 0 0 0 0 0 -12.1345 -0.4157 0.3685 N 0 0 0 0 0 0 -8.5190 1.8204 -0.3481 C 0 0 0 0 0 0 -8.4686 2.8361 -1.0417 O 0 0 0 0 0 0 -7.4351 1.2916 0.2292 N 0 0 0 0 0 0 -6.1781 1.8608 0.0482 N 0 0 0 0 0 0 -5.0062 1.2783 0.5045 C 0 0 0 0 0 0 -4.9643 0.1140 1.1802 C 0 0 0 0 0 0 -3.7785 2.0103 0.1396 C 0 0 0 0 0 0 -3.7325 3.4201 0.2209 C 0 0 0 0 0 0 -2.5584 4.1184 -0.1173 C 0 0 0 0 0 0 -1.4150 3.4123 -0.5363 C 0 0 0 0 0 0 -1.4337 2.0011 -0.6179 C 0 0 0 0 0 0 -2.6212 1.3138 -0.2746 C 0 0 0 0 0 0 -0.2347 1.2566 -1.0537 N 0 3 0 0 0 0 -0.2954 0.0316 -1.0925 O 0 0 0 0 0 0 0.7672 1.8974 -1.3552 O 0 5 0 0 0 0 -14.9732 -3.8698 -0.6461 H 0 0 0 0 0 0 -14.4831 -3.6451 -2.3433 H 0 0 0 0 0 0 -15.4484 -5.0384 -1.8726 H 0 0 0 0 0 0 -13.0895 -2.4616 -0.9108 H 0 0 0 0 0 0 -9.0964 -2.8527 0.5392 H 0 0 0 0 0 0 -11.0846 -8.1829 -2.0463 H 0 0 0 0 0 0 -11.8215 -6.7150 -2.6854 H 0 0 0 0 0 0 -10.0806 -6.7670 -2.3567 H 0 0 0 0 0 0 -8.0415 -4.5467 1.8083 H 0 0 0 0 0 0 -7.1211 -5.8475 1.0626 H 0 0 0 0 0 0 -7.3316 -4.3356 0.1881 H 0 0 0 0 0 0 -8.9333 -0.8388 -0.5830 H 0 0 0 0 0 0 -10.2495 3.7853 0.3779 H 0 0 0 0 0 0 -12.3709 4.7912 1.0746 H 0 0 0 0 0 0 -14.3796 3.3652 1.4376 H 0 0 0 0 0 0 -14.2208 0.9062 1.0908 H 0 0 0 0 0 0 -7.4868 0.4820 0.8266 H 0 0 0 0 0 0 -6.1555 2.6750 -0.5595 H 0 0 0 0 0 0 -5.8515 -0.4446 1.4332 H 0 0 0 0 0 0 -4.0232 -0.3076 1.5037 H 0 0 0 0 0 0 -4.5965 3.9757 0.5574 H 0 0 0 0 0 0 -2.5331 5.1968 -0.0506 H 0 0 0 0 0 0 -0.5178 3.9577 -0.7930 H 0 0 0 0 0 0 -2.6448 0.2360 -0.3435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 42 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 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 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 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC03254942 > -12.1569 > 8.86077e-05 > 1 $$$$ ZINC03255213 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 -2.8686 -1.2777 1.6949 C 0 0 0 0 0 0 -1.3311 -1.2248 1.7273 C 0 0 0 0 0 0 -0.8031 0.0239 2.2956 N 0 0 0 0 0 0 -0.5299 0.1307 3.6322 C 0 0 0 0 0 0 0.3916 1.0863 4.1307 C 0 0 0 0 0 0 0.6704 1.1896 5.5065 C 0 0 0 0 0 0 0.0354 0.3422 6.4334 C 0 0 0 0 0 0 -0.8705 -0.6290 5.9542 C 0 0 0 0 0 0 -1.1449 -0.7283 4.5771 C 0 0 0 0 0 0 0.3808 0.5001 7.8014 N 0 0 0 0 0 0 -0.2501 0.0682 8.9072 C 0 0 0 0 0 0 -1.2987 -0.5737 8.9055 O 0 0 0 0 0 0 0.4119 0.4260 10.2468 C 0 0 0 0 0 0 0.2188 1.8020 10.5745 O 0 0 0 0 0 0 0.9729 2.7672 10.0177 C 0 0 0 0 0 0 1.7975 2.5984 9.1172 O 0 0 0 0 0 0 0.7151 4.1517 10.6114 C 0 0 0 0 0 0 1.4374 4.3897 11.9584 C 0 0 1 0 0 0 2.4983 4.1944 11.7913 H 0 0 0 0 0 0 1.3487 5.8526 12.3950 C 0 0 0 0 0 0 1.9990 6.8436 11.6286 C 0 0 0 0 0 0 1.9241 8.1986 12.0026 C 0 0 0 0 0 0 1.1991 8.5730 13.1489 C 0 0 0 0 0 0 0.5526 7.5919 13.9236 C 0 0 0 0 0 0 0.6231 6.2332 13.5521 C 0 0 0 0 0 0 -0.0473 5.1834 14.4236 C 0 0 0 0 0 0 -0.2756 3.8597 13.6810 C 0 0 0 0 0 0 0.9595 3.4555 12.9986 N 0 0 2 0 0 0 2.0689 2.3744 13.7628 S 0 0 0 0 0 0 1.2849 1.4120 14.5511 O 0 0 0 0 0 0 3.0253 1.9196 12.7431 O 0 0 0 0 0 0 2.9612 3.3879 14.9246 C 0 0 0 0 0 0 2.8607 3.3392 16.2901 C 0 0 0 0 0 0 3.6990 4.2931 16.9424 C 0 0 0 0 0 0 4.4275 5.0509 16.0609 C 0 0 0 0 0 0 4.1014 4.6010 14.4056 S 0 0 0 0 0 0 -0.3732 1.0375 1.3150 C 0 0 0 0 0 0 1.0129 0.7046 0.7399 C 0 0 0 0 0 0 -1.3988 1.3023 0.1993 C 0 0 0 0 0 0 -3.3113 -1.1089 2.6753 H 0 0 0 0 0 0 -3.2862 -0.5318 1.0212 H 0 0 0 0 0 0 -3.2082 -2.2523 1.3446 H 0 0 0 0 0 0 -0.9457 -2.0730 2.2947 H 0 0 0 0 0 0 -0.9440 -1.3759 0.7197 H 0 0 0 0 0 0 0.9245 1.7542 3.4741 H 0 0 0 0 0 0 1.3806 1.9314 5.8418 H 0 0 0 0 0 0 -1.3662 -1.3171 6.6217 H 0 0 0 0 0 0 -1.8465 -1.4868 4.2726 H 0 0 0 0 0 0 1.1717 1.1050 7.9937 H 0 0 0 0 0 0 -0.0374 -0.1766 11.0367 H 0 0 0 0 0 0 1.4724 0.1668 10.2289 H 0 0 0 0 0 0 1.0532 4.8840 9.8790 H 0 0 0 0 0 0 -0.3585 4.3001 10.7209 H 0 0 0 0 0 0 2.5616 6.5672 10.7484 H 0 0 0 0 0 0 2.4244 8.9513 11.4104 H 0 0 0 0 0 0 1.1437 9.6127 13.4375 H 0 0 0 0 0 0 0.0080 7.8868 14.8091 H 0 0 0 0 0 0 -0.9997 5.5670 14.7912 H 0 0 0 0 0 0 0.5802 5.0195 15.2999 H 0 0 0 0 0 0 -1.0647 3.9811 12.9389 H 0 0 0 0 0 0 -0.6108 3.0791 14.3646 H 0 0 0 0 0 0 2.2171 2.6554 16.8248 H 0 0 0 0 0 0 3.7375 4.3861 18.0187 H 0 0 0 0 0 0 5.1356 5.8393 16.2750 H 0 0 0 0 0 0 -0.3003 1.9957 1.8283 H 0 0 0 0 0 0 0.9963 -0.2149 0.1551 H 0 0 0 0 0 0 1.3666 1.5026 0.0867 H 0 0 0 0 0 0 1.7531 0.5772 1.5297 H 0 0 0 0 0 0 -2.3663 1.5803 0.6177 H 0 0 0 0 0 0 -1.0745 2.1314 -0.4298 H 0 0 0 0 0 0 -1.5419 0.4434 -0.4554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 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 52 1 0 0 0 17 53 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 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 39 71 1 0 0 0 M END > ZINC03255213 > 18_S_28_20_17_19 > -26.5649 > 5.99214e-05 > 1 > 18_S_28_20_17_19 > 28_S_29_18_27 $$$$ ZINC03256435 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -5.9438 -5.4434 -6.9907 C 0 0 0 0 0 0 -4.4950 -5.7990 -6.6528 C 0 0 0 0 0 0 -4.3780 -7.2142 -6.6207 O 0 0 0 0 0 0 -3.1479 -7.7605 -6.3276 C 0 0 0 0 0 0 -3.0650 -9.1662 -6.3013 C 0 0 0 0 0 0 -1.8503 -9.8135 -6.0054 C 0 0 0 0 0 0 -0.6940 -9.0592 -5.7230 C 0 0 0 0 0 0 -0.7653 -7.6507 -5.7650 C 0 0 0 0 0 0 -1.9808 -7.0046 -6.0591 C 0 0 0 0 0 0 0.4493 -9.7017 -5.4268 N 0 0 0 0 0 0 1.7652 -9.1851 -4.4392 S 0 0 0 0 0 0 2.4232 -8.1057 -5.1897 O 0 0 0 0 0 0 2.4871 -10.4209 -4.1043 O 0 0 0 0 0 0 0.9599 -8.5139 -2.9663 C 0 0 0 0 0 0 0.9417 -7.1120 -2.8195 C 0 0 0 0 0 0 0.3087 -6.5095 -1.7129 C 0 0 0 0 0 0 -0.3201 -7.3291 -0.7493 C 0 0 0 0 0 0 -0.3024 -8.7306 -0.8876 C 0 0 0 0 0 0 0.3314 -9.3370 -1.9942 C 0 0 0 0 0 0 0.3073 -10.8521 -2.1063 C 0 0 0 0 0 0 0.2684 -5.0148 -1.6090 C 0 0 0 0 0 0 0.2000 -4.3104 -2.6130 O 0 0 0 0 0 0 0.3755 -4.5199 -0.3705 N 0 0 0 0 0 0 0.3803 -3.0976 -0.0465 C 0 0 0 0 0 0 1.7538 -2.4562 -0.3059 C 0 0 0 0 0 0 1.7661 -0.9850 0.0600 C 0 0 0 0 0 0 2.1808 -0.5725 1.3421 C 0 0 0 0 0 0 2.1825 0.7952 1.6766 C 0 0 0 0 0 0 1.7735 1.7688 0.7439 C 0 0 0 0 0 0 1.3572 1.3478 -0.5438 C 0 0 0 0 0 0 1.3542 -0.0198 -0.8807 C 0 0 0 0 0 0 1.8076 3.0821 1.1585 O 0 0 0 0 0 0 1.4184 4.0862 0.2329 C 0 0 0 0 0 0 -6.2288 -5.8515 -7.9606 H 0 0 0 0 0 0 -6.6281 -5.8454 -6.2435 H 0 0 0 0 0 0 -6.0825 -4.3629 -7.0270 H 0 0 0 0 0 0 -4.2289 -5.3721 -5.6844 H 0 0 0 0 0 0 -3.8287 -5.3785 -7.4077 H 0 0 0 0 0 0 -3.9475 -9.7526 -6.5100 H 0 0 0 0 0 0 -1.8230 -10.8930 -5.9893 H 0 0 0 0 0 0 0.1103 -7.0456 -5.5826 H 0 0 0 0 0 0 -1.9860 -5.9256 -6.0745 H 0 0 0 0 0 0 0.4802 -10.6871 -5.6255 H 0 0 0 0 0 0 1.4112 -6.4920 -3.5707 H 0 0 0 0 0 0 -0.8379 -6.8910 0.0920 H 0 0 0 0 0 0 -0.7928 -9.3397 -0.1414 H 0 0 0 0 0 0 1.3040 -11.2618 -1.9393 H 0 0 0 0 0 0 -0.3616 -11.2959 -1.3687 H 0 0 0 0 0 0 -0.0372 -11.1670 -3.0908 H 0 0 0 0 0 0 0.4757 -5.1797 0.3840 H 0 0 0 0 0 0 0.1083 -2.9806 1.0029 H 0 0 0 0 0 0 -0.3901 -2.5835 -0.6252 H 0 0 0 0 0 0 2.0273 -2.5572 -1.3577 H 0 0 0 0 0 0 2.5284 -2.9733 0.2617 H 0 0 0 0 0 0 2.4998 -1.2989 2.0751 H 0 0 0 0 0 0 2.5024 1.1057 2.6604 H 0 0 0 0 0 0 1.0350 2.0543 -1.2930 H 0 0 0 0 0 0 1.0330 -0.3255 -1.8666 H 0 0 0 0 0 0 2.0605 4.0859 -0.6489 H 0 0 0 0 0 0 0.3794 3.9628 -0.0754 H 0 0 0 0 0 0 1.5077 5.0645 0.7049 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 1 0 0 0 10 43 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 44 1 0 0 0 16 17 1 0 0 0 16 21 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 1 0 0 0 20 47 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 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 M END > ZINC03256435 > -11.9594 > 0.000123027 > 1 $$$$ ZINC03258547 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -5.9748 -0.5735 -1.7953 C 0 0 0 0 0 0 -5.0008 -1.5357 -1.1072 C 0 0 0 0 0 0 -3.7706 -0.8194 -0.5851 C 0 0 0 0 0 0 -3.7569 -0.2955 0.7228 C 0 0 0 0 0 0 -2.6184 0.3757 1.2087 C 0 0 0 0 0 0 -1.4774 0.5368 0.3857 C 0 0 0 0 0 0 -1.4973 0.0047 -0.9216 C 0 0 0 0 0 0 -2.6363 -0.6661 -1.4063 C 0 0 0 0 0 0 -0.2827 1.1876 0.7980 N 0 0 0 0 0 0 -0.0283 1.9434 1.8820 C 0 0 0 0 0 0 -0.8579 2.2241 2.7444 O 0 0 0 0 0 0 1.4042 2.4931 2.0015 C 0 0 1 0 0 0 1.3645 3.5179 1.6262 H 0 0 0 0 0 0 1.8937 2.5029 3.4627 C 0 0 0 0 0 0 2.2812 1.6845 1.2117 O 0 0 0 0 0 0 3.3790 2.2075 0.6322 C 0 0 0 0 0 0 3.7005 3.3911 0.7161 O 0 0 0 0 0 0 4.1578 1.1964 -0.1384 C 0 0 0 0 0 0 3.8194 -0.1773 -0.1322 C 0 0 0 0 0 0 4.5840 -1.1016 -0.8699 C 0 0 0 0 0 0 5.6945 -0.6796 -1.6281 C 0 0 0 0 0 0 6.0383 0.6969 -1.6446 C 0 0 0 0 0 0 5.2720 1.6182 -0.8985 C 0 0 0 0 0 0 7.4258 1.3689 -2.5871 S 0 0 0 0 0 0 7.6501 0.5686 -3.7983 O 0 0 0 0 0 0 7.2640 2.8257 -2.6923 O 0 0 0 0 0 0 8.7694 1.1233 -1.5526 N 0 0 1 0 0 0 9.3379 -0.2119 -1.4048 C 0 0 0 0 0 0 10.7588 -0.1479 -0.8835 C 0 0 0 0 0 0 11.8356 -0.5722 -1.6901 C 0 0 0 0 0 0 13.1550 -0.5022 -1.2014 C 0 0 0 0 0 0 13.4021 -0.0059 0.0933 C 0 0 0 0 0 0 12.3296 0.4224 0.8993 C 0 0 0 0 0 0 11.0102 0.3525 0.4112 C 0 0 0 0 0 0 6.5835 -1.8955 -2.4765 Cl 0 0 0 0 0 0 -6.3163 0.1990 -1.1056 H 0 0 0 0 0 0 -5.5038 -0.0777 -2.6444 H 0 0 0 0 0 0 -6.8531 -1.1040 -2.1634 H 0 0 0 0 0 0 -4.6948 -2.3174 -1.8037 H 0 0 0 0 0 0 -5.5005 -2.0427 -0.2806 H 0 0 0 0 0 0 -4.6213 -0.4045 1.3618 H 0 0 0 0 0 0 -2.6490 0.7525 2.2195 H 0 0 0 0 0 0 -0.6410 0.1103 -1.5714 H 0 0 0 0 0 0 -2.6378 -1.0601 -2.4123 H 0 0 0 0 0 0 0.5092 1.0878 0.1835 H 0 0 0 0 0 0 2.9009 2.9122 3.5398 H 0 0 0 0 0 0 1.2466 3.1173 4.0902 H 0 0 0 0 0 0 1.9046 1.4974 3.8842 H 0 0 0 0 0 0 2.9799 -0.5424 0.4429 H 0 0 0 0 0 0 4.3206 -2.1496 -0.8519 H 0 0 0 0 0 0 5.5482 2.6637 -0.9163 H 0 0 0 0 0 0 9.4847 1.8296 -1.7168 H 0 0 0 0 0 0 8.7219 -0.7999 -0.7240 H 0 0 0 0 0 0 9.3272 -0.7240 -2.3686 H 0 0 0 0 0 0 11.6564 -0.9504 -2.6867 H 0 0 0 0 0 0 13.9782 -0.8278 -1.8210 H 0 0 0 0 0 0 14.4145 0.0485 0.4669 H 0 0 0 0 0 0 12.5194 0.8063 1.8914 H 0 0 0 0 0 0 10.1899 0.6864 1.0305 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 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 46 1 0 0 0 14 47 1 0 0 0 14 48 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 51 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 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC03258547 > 12_R_15_10_14_13 > -12.8142 > 6.39232e-05 > 1 > 12_R_15_10_14_13 > 27_R_24_28_52 $$$$ ZINC03258549 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -1.2469 -9.0967 4.3865 C 0 0 0 0 0 0 -2.4977 -8.2117 4.3737 C 0 0 0 0 0 0 -2.4476 -7.1749 3.2683 C 0 0 0 0 0 0 -2.9722 -7.4710 1.9947 C 0 0 0 0 0 0 -2.9249 -6.5116 0.9650 C 0 0 0 0 0 0 -2.3525 -5.2379 1.2001 C 0 0 0 0 0 0 -1.8197 -4.9528 2.4757 C 0 0 0 0 0 0 -1.8680 -5.9129 3.5044 C 0 0 0 0 0 0 -2.2500 -4.2178 0.2156 N 0 0 0 0 0 0 -2.8298 -4.1097 -0.9939 C 0 0 0 0 0 0 -3.6125 -4.9317 -1.4654 O 0 0 0 0 0 0 -2.4835 -2.8459 -1.8010 C 0 0 2 0 0 0 -3.3379 -2.1752 -1.6879 H 0 0 0 0 0 0 -2.2781 -3.1630 -3.2948 C 0 0 0 0 0 0 -1.2905 -2.2614 -1.2691 O 0 0 0 0 0 0 -1.0847 -0.9308 -1.3187 C 0 0 0 0 0 0 -1.8897 -0.1300 -1.7899 O 0 0 0 0 0 0 0.2209 -0.5288 -0.7210 C 0 0 0 0 0 0 1.1497 -1.4787 -0.2344 C 0 0 0 0 0 0 2.3705 -1.0571 0.3270 C 0 0 0 0 0 0 2.6926 0.3122 0.4123 C 0 0 0 0 0 0 1.7712 1.2719 -0.0810 C 0 0 0 0 0 0 0.5473 0.8438 -0.6391 C 0 0 0 0 0 0 2.0686 3.0539 -0.0431 S 0 0 0 0 0 0 3.5064 3.3305 -0.1602 O 0 0 0 0 0 0 1.1197 3.7113 -0.9523 O 0 0 0 0 0 0 1.5859 3.5068 1.5376 N 0 0 1 0 0 0 2.4471 3.2015 2.6748 C 0 0 0 0 0 0 2.1156 4.0769 3.8662 C 0 0 0 0 0 0 3.0688 4.9855 4.3724 C 0 0 0 0 0 0 2.7513 5.8008 5.4765 C 0 0 0 0 0 0 1.4803 5.7119 6.0765 C 0 0 0 0 0 0 0.5254 4.8082 5.5716 C 0 0 0 0 0 0 0.8423 3.9927 4.4678 C 0 0 0 0 0 0 4.2024 0.7274 1.1448 Cl 0 0 0 0 0 0 -1.1356 -9.6324 3.4433 H 0 0 0 0 0 0 -0.3460 -8.5023 4.5410 H 0 0 0 0 0 0 -1.3003 -9.8361 5.1857 H 0 0 0 0 0 0 -2.6084 -7.7087 5.3352 H 0 0 0 0 0 0 -3.3887 -8.8286 4.2486 H 0 0 0 0 0 0 -3.4118 -8.4382 1.7984 H 0 0 0 0 0 0 -3.3297 -6.7843 0.0024 H 0 0 0 0 0 0 -1.3715 -3.9922 2.6820 H 0 0 0 0 0 0 -1.4573 -5.6780 4.4757 H 0 0 0 0 0 0 -1.6637 -3.4329 0.4499 H 0 0 0 0 0 0 -2.0584 -2.2599 -3.8641 H 0 0 0 0 0 0 -1.4556 -3.8633 -3.4424 H 0 0 0 0 0 0 -3.1740 -3.6088 -3.7293 H 0 0 0 0 0 0 0.9443 -2.5386 -0.2884 H 0 0 0 0 0 0 3.0714 -1.7915 0.6977 H 0 0 0 0 0 0 -0.1468 1.5863 -1.0089 H 0 0 0 0 0 0 1.2622 4.4725 1.5506 H 0 0 0 0 0 0 2.3360 2.1521 2.9482 H 0 0 0 0 0 0 3.4912 3.3501 2.3937 H 0 0 0 0 0 0 4.0455 5.0642 3.9162 H 0 0 0 0 0 0 3.4829 6.4962 5.8621 H 0 0 0 0 0 0 1.2373 6.3385 6.9226 H 0 0 0 0 0 0 -0.4508 4.7423 6.0300 H 0 0 0 0 0 0 0.1057 3.3035 4.0801 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 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 46 1 0 0 0 14 47 1 0 0 0 14 48 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 51 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 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC03258549 > 12_S_15_10_14_13 > -12.6684 > 6.56283e-05 > 1 > 12_S_15_10_14_13 > 27_R_24_28_52 $$$$ ZINC03259615 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 3.4451 -4.7620 2.0322 C 0 0 0 0 0 0 3.2236 -4.1382 0.6413 C 0 0 1 0 0 0 2.4797 -4.7211 0.0940 H 0 0 0 0 0 0 2.6565 -2.7118 0.7519 C 0 0 0 0 0 0 1.6941 -2.4998 1.4860 O 0 0 0 0 0 0 3.2592 -1.7722 0.0001 N 0 0 0 0 0 0 3.0010 -0.3800 -0.1099 C 0 0 0 0 0 0 2.2535 0.3592 0.8366 C 0 0 0 0 0 0 2.0643 1.7444 0.6706 C 0 0 0 0 0 0 2.6276 2.4185 -0.4383 C 0 0 0 0 0 0 3.3670 1.6780 -1.3834 C 0 0 0 0 0 0 3.5600 0.2937 -1.2155 C 0 0 0 0 0 0 2.4572 3.8087 -0.6808 N 0 0 0 0 0 0 2.1684 4.7881 0.1931 C 0 0 0 0 0 0 2.0301 4.6305 1.4027 O 0 0 0 0 0 0 2.0371 6.1861 -0.3954 C 0 0 0 0 0 0 4.4607 -4.0895 -0.0724 O 0 0 0 0 0 0 4.8992 -5.1374 -0.8011 C 0 0 0 0 0 0 4.2956 -6.2063 -0.8719 O 0 0 0 0 0 0 6.1858 -4.8202 -1.4965 C 0 0 0 0 0 0 7.0376 -3.8613 -0.8992 C 0 0 0 0 0 0 8.2579 -3.5258 -1.5026 C 0 0 0 0 0 0 8.6536 -4.0972 -2.6515 N 0 0 0 0 0 0 7.8696 -5.0111 -3.2507 C 0 0 0 0 0 0 6.6115 -5.4141 -2.7214 C 0 0 0 0 0 0 5.8415 -6.3672 -3.4411 C 0 0 0 0 0 0 6.3131 -6.9185 -4.6464 C 0 0 0 0 0 0 7.5591 -6.5252 -5.1577 C 0 0 0 0 0 0 8.3226 -5.5757 -4.4583 C 0 0 0 0 0 0 9.1760 -2.5232 -0.9198 C 0 0 0 0 0 0 8.6790 -1.4121 -0.2057 C 0 0 0 0 0 0 9.5508 -0.4638 0.3598 C 0 0 0 0 0 0 10.9527 -0.6047 0.2235 C 0 0 0 0 0 0 11.4692 -1.7089 -0.4909 C 0 0 0 0 0 0 10.5761 -2.6550 -1.0525 C 0 0 0 0 0 0 12.8422 -1.7994 -0.5965 O 0 0 0 0 0 0 13.3947 -2.8748 -1.3403 C 0 0 0 0 0 0 11.8649 0.2853 0.7518 O 0 0 0 0 0 0 11.3794 1.3984 1.4864 C 0 0 0 0 0 0 3.8175 -5.7833 1.9534 H 0 0 0 0 0 0 4.1631 -4.1857 2.6163 H 0 0 0 0 0 0 2.5134 -4.8005 2.5983 H 0 0 0 0 0 0 3.9977 -2.1388 -0.5806 H 0 0 0 0 0 0 1.8178 -0.1097 1.7061 H 0 0 0 0 0 0 1.4760 2.2700 1.4083 H 0 0 0 0 0 0 3.8023 2.1663 -2.2429 H 0 0 0 0 0 0 4.1383 -0.2456 -1.9515 H 0 0 0 0 0 0 2.6202 4.1103 -1.6274 H 0 0 0 0 0 0 1.2605 6.2102 -1.1596 H 0 0 0 0 0 0 1.7677 6.9004 0.3834 H 0 0 0 0 0 0 2.9805 6.5064 -0.8371 H 0 0 0 0 0 0 6.7794 -3.4032 0.0446 H 0 0 0 0 0 0 4.8758 -6.7034 -3.0998 H 0 0 0 0 0 0 5.7157 -7.6469 -5.1791 H 0 0 0 0 0 0 7.9267 -6.9461 -6.0829 H 0 0 0 0 0 0 9.2788 -5.2624 -4.8476 H 0 0 0 0 0 0 7.6143 -1.2726 -0.0958 H 0 0 0 0 0 0 9.1170 0.3673 0.8934 H 0 0 0 0 0 0 10.9450 -3.5089 -1.5988 H 0 0 0 0 0 0 13.1428 -3.8382 -0.8953 H 0 0 0 0 0 0 13.0603 -2.8557 -2.3785 H 0 0 0 0 0 0 14.4811 -2.7880 -1.3431 H 0 0 0 0 0 0 10.8128 1.0816 2.3630 H 0 0 0 0 0 0 12.2237 1.9918 1.8373 H 0 0 0 0 0 0 10.7579 2.0453 0.8658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 16 51 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 52 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 2 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 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03259615 > 2_S_17_4_1_3 > -36.7931 > 5.07612e-05 > 1 > 2_S_17_4_1_3 $$$$ ZINC03259617 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -3.8175 3.8002 3.7586 C 0 0 0 0 0 0 -3.4818 3.4642 2.2955 C 0 0 2 0 0 0 -4.2395 2.7630 1.9388 H 0 0 0 0 0 0 -2.0920 2.8088 2.1434 C 0 0 0 0 0 0 -1.2462 2.9531 3.0251 O 0 0 0 0 0 0 -1.8905 2.1140 1.0103 N 0 0 0 0 0 0 -0.7381 1.4090 0.5746 C 0 0 0 0 0 0 0.2707 0.9378 1.4469 C 0 0 0 0 0 0 1.3754 0.2287 0.9383 C 0 0 0 0 0 0 1.4870 -0.0376 -0.4422 C 0 0 0 0 0 0 0.4768 0.4342 -1.3136 C 0 0 0 0 0 0 -0.6276 1.1438 -0.8054 C 0 0 0 0 0 0 2.6412 -0.7437 -0.8792 N 0 0 0 0 0 0 2.8499 -1.4018 -2.0325 C 0 0 0 0 0 0 2.0244 -1.5227 -2.9333 O 0 0 0 0 0 0 4.2187 -2.0502 -2.1870 C 0 0 0 0 0 0 -3.5386 4.6806 1.5501 O 0 0 0 0 0 0 -3.7134 4.6874 0.2070 C 0 0 0 0 0 0 -3.8583 3.6524 -0.4474 O 0 0 0 0 0 0 -3.6783 6.0702 -0.3629 C 0 0 0 0 0 0 -2.9342 7.0506 0.3333 C 0 0 0 0 0 0 -2.8393 8.3559 -0.1695 C 0 0 0 0 0 0 -3.4499 8.7157 -1.3105 N 0 0 0 0 0 0 -4.1707 7.8120 -1.9974 C 0 0 0 0 0 0 -4.3279 6.4634 -1.5705 C 0 0 0 0 0 0 -5.1317 5.5892 -2.3511 C 0 0 0 0 0 0 -5.7487 6.0344 -3.5344 C 0 0 0 0 0 0 -5.5793 7.3615 -3.9572 C 0 0 0 0 0 0 -4.7965 8.2362 -3.1853 C 0 0 0 0 0 0 -2.0600 9.4103 0.5142 C 0 0 0 0 0 0 -0.8805 9.0977 1.2227 C 0 0 0 0 0 0 -0.1457 10.0978 1.8854 C 0 0 0 0 0 0 -0.5763 11.4460 1.8553 C 0 0 0 0 0 0 -1.7533 11.7789 1.1480 C 0 0 0 0 0 0 -2.4814 10.7582 0.4874 C 0 0 0 0 0 0 -2.1297 13.1066 1.1480 O 0 0 0 0 0 0 -3.2744 13.4852 0.3989 C 0 0 0 0 0 0 0.0933 12.4762 2.4829 O 0 0 0 0 0 0 1.2858 12.1768 3.1916 C 0 0 0 0 0 0 -4.8228 4.2116 3.8453 H 0 0 0 0 0 0 -3.7662 2.9110 4.3878 H 0 0 0 0 0 0 -3.1213 4.5342 4.1666 H 0 0 0 0 0 0 -2.6398 2.1929 0.3337 H 0 0 0 0 0 0 0.2157 1.1031 2.5124 H 0 0 0 0 0 0 2.1319 -0.1160 1.6276 H 0 0 0 0 0 0 0.5297 0.2705 -2.3795 H 0 0 0 0 0 0 -1.3850 1.4901 -1.4940 H 0 0 0 0 0 0 3.3948 -0.7951 -0.2135 H 0 0 0 0 0 0 4.3717 -2.8100 -1.4207 H 0 0 0 0 0 0 4.3018 -2.5311 -3.1623 H 0 0 0 0 0 0 5.0088 -1.3034 -2.1096 H 0 0 0 0 0 0 -2.4290 6.8076 1.2573 H 0 0 0 0 0 0 -5.3051 4.5632 -2.0710 H 0 0 0 0 0 0 -6.3544 5.3546 -4.1191 H 0 0 0 0 0 0 -6.0497 7.7093 -4.8660 H 0 0 0 0 0 0 -4.6645 9.2598 -3.4998 H 0 0 0 0 0 0 -0.5230 8.0793 1.2517 H 0 0 0 0 0 0 0.7497 9.8028 2.4095 H 0 0 0 0 0 0 -3.3853 10.9845 -0.0559 H 0 0 0 0 0 0 -4.1769 13.0065 0.7811 H 0 0 0 0 0 0 -3.4149 14.5630 0.4787 H 0 0 0 0 0 0 -3.1566 13.2460 -0.6590 H 0 0 0 0 0 0 2.0481 11.7607 2.5316 H 0 0 0 0 0 0 1.6877 13.0947 3.6205 H 0 0 0 0 0 0 1.0984 11.4841 4.0130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 16 51 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 52 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 2 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 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03259617 > 2_R_17_4_1_3 > -40.3487 > 7.06506e-05 > 1 > 2_R_17_4_1_3 $$$$ ZINC03262860 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 5.7066 12.0023 -6.2684 C 0 0 0 0 0 0 4.3882 11.3248 -5.8917 C 0 0 0 0 0 0 4.6116 9.9243 -5.8129 O 0 0 0 0 0 0 3.5859 9.1297 -5.3519 C 0 0 0 0 0 0 3.8986 7.7831 -5.0713 C 0 0 0 0 0 0 2.9197 6.9050 -4.5648 C 0 0 0 0 0 0 1.6130 7.3779 -4.3418 C 0 0 0 0 0 0 1.2749 8.7082 -4.6521 C 0 0 0 0 0 0 2.2583 9.5848 -5.1499 C 0 0 0 0 0 0 0.3832 6.3001 -3.5996 S 0 0 0 0 0 0 0.1941 5.1511 -4.4945 O 0 0 0 0 0 0 -0.7588 7.1179 -3.1606 O 0 0 0 0 0 0 1.1399 5.6924 -2.1787 N 0 0 2 0 0 0 1.1846 6.5043 -0.9593 C 0 0 1 0 0 0 0.1641 6.8083 -0.7188 H 0 0 0 0 0 0 1.7104 5.6608 0.2220 C 0 0 0 0 0 0 0.7399 4.6759 0.8057 C 0 0 0 0 0 0 0.0699 4.8450 1.9687 C 0 0 0 0 0 0 -0.7327 3.7479 2.2062 N 0 0 0 0 0 0 -1.3237 3.6657 3.0209 H 0 0 0 0 0 0 -0.6196 2.8064 1.2057 C 0 0 0 0 0 0 0.3218 3.3718 0.2917 C 0 0 0 0 0 0 0.6372 2.6034 -0.8544 C 0 0 0 0 0 0 0.0452 1.3436 -1.0804 C 0 0 0 0 0 0 -0.8798 0.8166 -0.1584 C 0 0 0 0 0 0 -1.2156 1.5508 0.9936 C 0 0 0 0 0 0 2.0294 7.7605 -1.1574 C 0 0 0 0 0 0 3.2407 7.6301 -1.3156 O 0 0 0 0 0 0 1.3491 8.9145 -1.2428 N 0 0 0 0 0 0 1.7989 10.2168 -1.6008 C 0 0 0 0 0 0 3.1630 10.5911 -1.5518 C 0 0 0 0 0 0 3.5621 11.8853 -1.9237 C 0 0 0 0 0 0 2.6038 12.8252 -2.3348 C 0 0 0 0 0 0 1.2381 12.4796 -2.3753 C 0 0 0 0 0 0 0.8276 11.1692 -2.0138 C 0 0 0 0 0 0 -0.6503 10.7846 -2.0608 C 0 0 0 0 0 0 0.2379 13.5398 -2.8044 C 0 0 0 0 0 0 5.5838 13.0828 -6.3417 H 0 0 0 0 0 0 6.4741 11.8011 -5.5208 H 0 0 0 0 0 0 6.0710 11.6387 -7.2293 H 0 0 0 0 0 0 3.6325 11.5463 -6.6466 H 0 0 0 0 0 0 4.0388 11.7124 -4.9332 H 0 0 0 0 0 0 4.9072 7.4294 -5.2275 H 0 0 0 0 0 0 3.1720 5.8818 -4.3331 H 0 0 0 0 0 0 0.2695 9.0615 -4.4802 H 0 0 0 0 0 0 1.9719 10.6055 -5.3519 H 0 0 0 0 0 0 2.0400 5.2749 -2.4008 H 0 0 0 0 0 0 2.0098 6.3280 1.0324 H 0 0 0 0 0 0 2.6189 5.1268 -0.0593 H 0 0 0 0 0 0 0.1616 5.7156 2.6030 H 0 0 0 0 0 0 1.3401 2.9925 -1.5742 H 0 0 0 0 0 0 0.3004 0.7826 -1.9678 H 0 0 0 0 0 0 -1.3320 -0.1480 -0.3365 H 0 0 0 0 0 0 -1.9246 1.1523 1.7036 H 0 0 0 0 0 0 0.3490 8.8157 -1.1603 H 0 0 0 0 0 0 3.9294 9.9032 -1.2295 H 0 0 0 0 0 0 4.6072 12.1558 -1.8874 H 0 0 0 0 0 0 2.9263 13.8190 -2.6107 H 0 0 0 0 0 0 -1.0931 10.8872 -1.0701 H 0 0 0 0 0 0 -1.2219 11.4027 -2.7509 H 0 0 0 0 0 0 -0.7950 9.7581 -2.3961 H 0 0 0 0 0 0 -0.1983 13.2844 -3.7703 H 0 0 0 0 0 0 -0.5630 13.6342 -2.0705 H 0 0 0 0 0 0 0.7102 14.5178 -2.9006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 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 47 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 50 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 51 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 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03262860 > 14_S_13_27_16_15 > -35.2118 > 7.42377e-05 > 1 > 13_S_10_14_47 > 14_S_13_27_16_15 $$$$ ZINC03267499 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -7.6674 -2.9029 0.3644 C 0 0 0 0 0 0 -6.4749 -3.5784 -0.0039 O 0 0 0 0 0 0 -5.2822 -2.8875 0.0500 C 0 0 0 0 0 0 -5.1890 -1.5085 0.3527 C 0 0 0 0 0 0 -3.9374 -0.8680 0.3870 C 0 0 0 0 0 0 -2.7436 -1.5760 0.1255 C 0 0 0 0 0 0 -2.8494 -2.9534 -0.1755 C 0 0 0 0 0 0 -4.1019 -3.6150 -0.2200 C 0 0 0 0 0 0 -4.2476 -4.9555 -0.5137 O 0 0 0 0 0 0 -3.0839 -5.7166 -0.8000 C 0 0 0 0 0 0 -1.4248 -0.8988 0.1716 C 0 0 0 0 0 0 -1.2032 0.2625 0.9252 C 0 0 0 0 0 0 0.0598 0.8972 0.9096 C 0 0 0 0 0 0 1.0926 0.3018 0.1293 C 0 0 0 0 0 0 2.4011 0.8431 0.0181 C 0 0 0 0 0 0 3.3802 0.2120 -0.7707 C 0 0 0 0 0 0 3.0680 -0.9663 -1.4660 C 0 0 0 0 0 0 1.7724 -1.5019 -1.3699 C 0 0 0 0 0 0 0.7769 -0.8860 -0.5868 C 0 0 0 0 0 0 -0.4429 -1.4543 -0.5596 N 0 0 0 0 0 0 0.2116 2.1552 1.7035 C 0 0 0 0 0 0 1.2508 2.5447 2.2349 O 0 0 0 0 0 0 -0.9447 2.8316 1.7729 O 0 0 0 0 0 0 -1.0222 4.0747 2.4584 C 0 0 0 0 0 0 -2.3898 4.7054 2.1838 C 0 0 0 0 0 0 -2.8874 5.4595 3.0169 O 0 0 0 0 0 0 -2.9626 4.3660 1.0152 N 0 0 0 0 0 0 -4.2051 4.7403 0.4248 C 0 0 0 0 0 0 -4.9115 5.8917 0.8539 C 0 0 0 0 0 0 -6.1135 6.2737 0.2334 C 0 0 0 0 0 0 -6.6212 5.5214 -0.8376 C 0 0 0 0 0 0 -5.9288 4.3804 -1.2809 C 0 0 0 0 0 0 -4.7284 3.9623 -0.6550 C 0 0 0 0 0 0 -4.0252 2.7287 -1.1756 C 0 0 0 0 0 0 -2.8111 2.5741 -1.0845 O 0 0 0 0 0 0 -4.7960 1.7659 -1.6686 N 0 0 0 0 0 0 -8.5036 -3.6004 0.3161 H 0 0 0 0 0 0 -7.6131 -2.5245 1.3861 H 0 0 0 0 0 0 -7.8857 -2.0800 -0.3171 H 0 0 0 0 0 0 -6.0661 -0.9170 0.5627 H 0 0 0 0 0 0 -3.9047 0.1873 0.6100 H 0 0 0 0 0 0 -1.9362 -3.4929 -0.3714 H 0 0 0 0 0 0 -2.5595 -5.3304 -1.6752 H 0 0 0 0 0 0 -2.4022 -5.7386 0.0513 H 0 0 0 0 0 0 -3.3723 -6.7450 -1.0168 H 0 0 0 0 0 0 -2.0046 0.6707 1.5215 H 0 0 0 0 0 0 2.6913 1.7484 0.5267 H 0 0 0 0 0 0 4.3735 0.6353 -0.8417 H 0 0 0 0 0 0 3.8160 -1.4551 -2.0739 H 0 0 0 0 0 0 1.5216 -2.4028 -1.9073 H 0 0 0 0 0 0 -0.8925 3.9243 3.5314 H 0 0 0 0 0 0 -0.2465 4.7628 2.1173 H 0 0 0 0 0 0 -2.4387 3.6760 0.4833 H 0 0 0 0 0 0 -4.5419 6.5144 1.6546 H 0 0 0 0 0 0 -6.6366 7.1559 0.5733 H 0 0 0 0 0 0 -7.5362 5.8268 -1.3251 H 0 0 0 0 0 0 -6.3285 3.8366 -2.1238 H 0 0 0 0 0 0 -5.7950 1.8809 -1.6916 H 0 0 0 0 0 0 -4.3503 0.9270 -2.0075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 46 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 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 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 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC03267499 > -43.6653 > 0.000116621 > 1 $$$$ ZINC03269987 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 4.8612 3.4075 -0.2520 C 0 0 0 0 0 0 3.5891 2.5786 -0.0680 C 0 0 0 0 0 0 2.4788 3.4618 -0.0822 O 0 0 0 0 0 0 1.2093 2.9408 0.0695 C 0 0 0 0 0 0 0.9473 1.5596 0.2382 C 0 0 0 0 0 0 -0.3715 1.0981 0.3867 C 0 0 0 0 0 0 -1.4421 2.0086 0.3687 C 0 0 0 0 0 0 -1.2131 3.3920 0.2027 C 0 0 0 0 0 0 0.1271 3.8532 0.0521 C 0 0 0 0 0 0 0.4184 5.1806 -0.1141 O 0 0 0 0 0 0 -2.4057 4.2680 0.1979 C 0 0 0 0 0 0 -2.3440 5.5455 0.0698 N 0 0 0 0 0 0 -3.5090 6.2366 0.0795 N 0 0 0 0 0 0 -3.5927 7.5683 -0.0598 C 0 0 0 0 0 0 -2.6209 8.2923 -0.2707 O 0 0 0 0 0 0 -4.9868 8.1272 -0.0276 C 0 0 0 0 0 0 -5.9759 7.5829 0.8258 C 0 0 0 0 0 0 -7.2749 8.1284 0.8503 C 0 0 0 0 0 0 -7.5995 9.2272 0.0282 C 0 0 0 0 0 0 -6.6090 9.7885 -0.8043 C 0 0 0 0 0 0 -5.3109 9.2432 -0.8290 C 0 0 0 0 0 0 -9.0012 9.8182 0.0541 C 0 0 0 0 0 0 -9.5693 10.1088 -1.2538 N 0 0 0 0 0 0 -9.7262 9.2478 -2.2803 C 0 0 0 0 0 0 -9.4223 7.8711 -2.3504 C 0 0 0 0 0 0 -9.6706 7.1519 -3.5405 C 0 0 0 0 0 0 -10.2260 7.7932 -4.6710 C 0 0 0 0 0 0 -10.5449 9.1672 -4.6331 C 0 0 0 0 0 0 -10.2799 9.8432 -3.4276 C 0 0 0 0 0 0 -10.5447 11.2032 -3.2404 C 0 0 0 0 0 0 -11.0999 11.9541 -4.2915 C 0 0 0 0 0 0 -11.3781 11.3092 -5.5180 C 0 0 0 0 0 0 -11.1029 9.9304 -5.6846 C 0 0 0 0 0 0 -10.0895 11.7081 -1.6073 S 0 0 0 0 0 0 -11.2719 11.9699 -0.7740 O 0 0 0 0 0 0 -8.8932 12.5620 -1.6222 O 0 0 0 0 0 0 5.7474 2.7732 -0.2484 H 0 0 0 0 0 0 4.8380 3.9496 -1.1976 H 0 0 0 0 0 0 4.9668 4.1396 0.5489 H 0 0 0 0 0 0 3.6363 2.0404 0.8799 H 0 0 0 0 0 0 3.5068 1.8495 -0.8754 H 0 0 0 0 0 0 1.7438 0.8321 0.2570 H 0 0 0 0 0 0 -0.5607 0.0419 0.5147 H 0 0 0 0 0 0 -2.4473 1.6295 0.4850 H 0 0 0 0 0 0 -0.3619 5.7238 -0.1138 H 0 0 0 0 0 0 -3.3781 3.7856 0.3103 H 0 0 0 0 0 0 -4.3570 5.7039 0.1871 H 0 0 0 0 0 0 -5.7442 6.7565 1.4817 H 0 0 0 0 0 0 -8.0190 7.7044 1.5093 H 0 0 0 0 0 0 -6.8428 10.6443 -1.4231 H 0 0 0 0 0 0 -4.5569 9.6859 -1.4659 H 0 0 0 0 0 0 -9.6837 9.1513 0.5812 H 0 0 0 0 0 0 -8.9667 10.7396 0.6383 H 0 0 0 0 0 0 -8.9935 7.3624 -1.5000 H 0 0 0 0 0 0 -9.4308 6.0996 -3.5873 H 0 0 0 0 0 0 -10.4067 7.2239 -5.5717 H 0 0 0 0 0 0 -11.3043 13.0051 -4.1497 H 0 0 0 0 0 0 -11.8042 11.8736 -6.3353 H 0 0 0 0 0 0 -11.3233 9.4566 -6.6307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 44 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 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 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 34 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 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 M END > ZINC03269987 > 50.2456 > 8.09243e-05 > 1 $$$$ ZINC03277275 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -14.2307 1.1067 -0.9415 C 0 0 0 0 0 0 -12.8671 1.2944 -1.6147 C 0 0 0 0 0 0 -11.9954 0.1510 -1.3998 N 0 0 0 0 0 0 -10.7184 0.0077 -1.8640 C 0 0 0 0 0 0 -10.1827 0.9829 -2.5757 N 0 0 0 0 0 0 -8.9300 0.7972 -3.0048 C 0 0 0 0 0 0 -8.1439 1.6045 -3.7246 N 0 0 0 0 0 0 -6.9297 0.9561 -3.8949 N 0 0 0 0 0 0 -6.9905 -0.2264 -3.2775 C 0 0 0 0 0 0 -8.2288 -0.3719 -2.7157 N 0 0 0 0 0 0 -8.8579 -1.3245 -1.9800 C 0 0 0 0 0 0 -10.0741 -1.1581 -1.5550 N 0 0 0 0 0 0 -8.2383 -2.4865 -1.6683 N 0 0 0 0 0 0 -8.7609 -3.5627 -0.8421 C 0 0 0 0 0 0 -7.7127 -4.6562 -0.6179 C 0 0 0 0 0 0 -5.6550 -1.3692 -3.1461 S 0 0 0 0 0 0 -4.5699 -0.3303 -2.1089 C 0 0 1 0 0 0 -4.3701 0.5796 -2.6764 H 0 0 0 0 0 0 -5.3284 0.0393 -0.8279 C 0 0 0 0 0 0 -5.7401 -0.9598 0.0847 C 0 0 0 0 0 0 -6.4792 -0.6154 1.2318 C 0 0 0 0 0 0 -6.8151 0.7296 1.4750 C 0 0 0 0 0 0 -6.4113 1.7296 0.5704 C 0 0 0 0 0 0 -5.6710 1.3864 -0.5768 C 0 0 0 0 0 0 -3.1891 -0.9594 -1.8269 C 0 0 0 0 0 0 -2.6562 -1.6641 -2.6829 O 0 0 0 0 0 0 -2.6369 -0.6787 -0.6340 N 0 0 0 0 0 0 -1.4230 -1.1157 -0.0460 C 0 0 0 0 0 0 -0.3734 -1.7422 -0.7589 C 0 0 0 0 0 0 0.8024 -2.1357 -0.0902 C 0 0 0 0 0 0 0.9346 -1.8950 1.2907 C 0 0 0 0 0 0 -0.1033 -1.2638 2.0015 C 0 0 0 0 0 0 -1.2906 -0.8669 1.3382 C 0 0 0 0 0 0 -2.3512 -0.2399 1.9633 O 0 0 0 0 0 0 -2.2653 -0.0056 3.3607 C 0 0 0 0 0 0 1.9219 -2.8073 -0.8588 C 0 0 0 0 0 0 -14.7533 0.2343 -1.3352 H 0 0 0 0 0 0 -14.1297 0.9858 0.1376 H 0 0 0 0 0 0 -14.8663 1.9755 -1.1158 H 0 0 0 0 0 0 -12.3764 2.1898 -1.2296 H 0 0 0 0 0 0 -12.9939 1.4449 -2.6881 H 0 0 0 0 0 0 -12.3461 -0.6319 -0.8711 H 0 0 0 0 0 0 -7.2975 -2.6027 -2.0277 H 0 0 0 0 0 0 -9.0847 -3.1527 0.1161 H 0 0 0 0 0 0 -9.6466 -3.9819 -1.3220 H 0 0 0 0 0 0 -8.1194 -5.4569 0.0007 H 0 0 0 0 0 0 -7.3923 -5.1013 -1.5607 H 0 0 0 0 0 0 -6.8303 -4.2656 -0.1101 H 0 0 0 0 0 0 -5.4984 -1.9979 -0.0982 H 0 0 0 0 0 0 -6.7943 -1.3851 1.9219 H 0 0 0 0 0 0 -7.3864 0.9939 2.3534 H 0 0 0 0 0 0 -6.6755 2.7618 0.7531 H 0 0 0 0 0 0 -5.3845 2.1634 -1.2727 H 0 0 0 0 0 0 -3.2215 -0.1423 -0.0062 H 0 0 0 0 0 0 -0.4486 -1.9246 -1.8201 H 0 0 0 0 0 0 1.8345 -2.1901 1.8108 H 0 0 0 0 0 0 0.0386 -1.0940 3.0572 H 0 0 0 0 0 0 -2.1597 -0.9386 3.9160 H 0 0 0 0 0 0 -1.4336 0.6571 3.6034 H 0 0 0 0 0 0 -3.1815 0.4776 3.7003 H 0 0 0 0 0 0 2.5164 -3.4482 -0.2072 H 0 0 0 0 0 0 1.5220 -3.4256 -1.6634 H 0 0 0 0 0 0 2.5797 -2.0570 -1.2978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 12 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 2 0 0 0 9 10 1 0 0 0 9 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 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 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 49 1 0 0 0 21 22 1 0 0 0 21 50 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 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 36 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03277275 > 17_S_16_25_19_18 > -79.2624 > 6.85079e-05 > 1 > 17_S_16_25_19_18 $$$$ ZINC03277276 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.2464 -0.6638 -0.5460 C 0 0 0 0 0 0 0.6106 0.0428 0.5095 C 0 0 0 0 0 0 -0.0961 0.1882 1.7716 N 0 0 0 0 0 0 0.3890 0.7694 2.9090 C 0 0 0 0 0 0 1.6182 1.2528 2.9068 N 0 0 0 0 0 0 2.0486 1.8090 4.0440 C 0 0 0 0 0 0 3.2317 2.3613 4.3318 N 0 0 0 0 0 0 3.1826 2.7807 5.6530 N 0 0 0 0 0 0 1.9809 2.4764 6.1497 C 0 0 0 0 0 0 1.2348 1.8762 5.1733 N 0 0 0 0 0 0 -0.0171 1.3569 5.0861 C 0 0 0 0 0 0 -0.4490 0.8124 3.9886 N 0 0 0 0 0 0 -0.8623 1.3944 6.1422 N 0 0 0 0 0 0 -2.1989 0.8268 6.2140 C 0 0 0 0 0 0 -2.7911 0.9644 7.6195 C 0 0 0 0 0 0 1.4804 2.7376 7.8195 S 0 0 0 0 0 0 2.6422 1.5594 8.5905 C 0 0 2 0 0 0 3.6475 1.8946 8.3316 H 0 0 0 0 0 0 2.4077 0.1726 7.9785 C 0 0 0 0 0 0 1.1677 -0.4893 8.1363 C 0 0 0 0 0 0 0.9453 -1.7391 7.5286 C 0 0 0 0 0 0 1.9590 -2.3364 6.7564 C 0 0 0 0 0 0 3.1951 -1.6833 6.5925 C 0 0 0 0 0 0 3.4190 -0.4335 7.2007 C 0 0 0 0 0 0 2.5883 1.5505 10.1329 C 0 0 0 0 0 0 2.3498 2.5943 10.7384 O 0 0 0 0 0 0 2.8243 0.3707 10.7322 N 0 0 0 0 0 0 2.8139 0.0049 12.1021 C 0 0 0 0 0 0 2.8178 0.9293 13.1736 C 0 0 0 0 0 0 2.8174 0.4713 14.5057 C 0 0 0 0 0 0 2.8145 -0.9118 14.7690 C 0 0 0 0 0 0 2.8193 -1.8344 13.7062 C 0 0 0 0 0 0 2.8218 -1.3834 12.3631 C 0 0 0 0 0 0 2.8303 -2.2240 11.2667 O 0 0 0 0 0 0 2.8056 -3.6252 11.4931 C 0 0 0 0 0 0 2.8148 1.4665 15.6479 C 0 0 0 0 0 0 0.3036 -0.7617 -1.4826 H 0 0 0 0 0 0 -0.5280 -1.6672 -0.2249 H 0 0 0 0 0 0 -1.1585 -0.1052 -0.7586 H 0 0 0 0 0 0 1.5318 -0.5158 0.6830 H 0 0 0 0 0 0 0.9068 1.0313 0.1548 H 0 0 0 0 0 0 -1.0420 -0.1526 1.8383 H 0 0 0 0 0 0 -0.5110 1.8422 6.9812 H 0 0 0 0 0 0 -2.8379 1.3276 5.4849 H 0 0 0 0 0 0 -2.1564 -0.2253 5.9272 H 0 0 0 0 0 0 -2.1845 0.4435 8.3611 H 0 0 0 0 0 0 -2.8694 2.0102 7.9190 H 0 0 0 0 0 0 -3.7936 0.5370 7.6571 H 0 0 0 0 0 0 0.3771 -0.0341 8.7171 H 0 0 0 0 0 0 -0.0066 -2.2362 7.6499 H 0 0 0 0 0 0 1.7871 -3.2941 6.2861 H 0 0 0 0 0 0 3.9712 -2.1384 5.9933 H 0 0 0 0 0 0 4.3670 0.0652 7.0497 H 0 0 0 0 0 0 2.9397 -0.4140 10.1042 H 0 0 0 0 0 0 2.8259 1.9937 12.9947 H 0 0 0 0 0 0 2.8113 -1.2720 15.7877 H 0 0 0 0 0 0 2.8219 -2.8852 13.9500 H 0 0 0 0 0 0 3.6881 -3.9559 12.0424 H 0 0 0 0 0 0 1.9075 -3.9260 12.0344 H 0 0 0 0 0 0 2.8010 -4.1433 10.5342 H 0 0 0 0 0 0 3.3993 2.3508 15.3915 H 0 0 0 0 0 0 1.7949 1.7825 15.8684 H 0 0 0 0 0 0 3.2433 1.0310 16.5509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 12 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 2 0 0 0 9 10 1 0 0 0 9 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 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 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 49 1 0 0 0 21 22 1 0 0 0 21 50 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 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 36 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03277276 > 17_R_16_25_19_18 > -79.2532 > 9.5381e-05 > 1 > 17_R_16_25_19_18 $$$$ ZINC03279061 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.4074 9.8621 1.7683 C 0 0 0 0 0 0 1.4152 8.7384 1.6381 C 0 0 0 0 0 0 1.9357 8.1192 2.7949 C 0 0 0 0 0 0 2.8779 7.0782 2.6747 C 0 0 0 0 0 0 3.2948 6.6593 1.3965 C 0 0 0 0 0 0 2.7860 7.2782 0.2382 C 0 0 0 0 0 0 1.8438 8.3191 0.3602 C 0 0 0 0 0 0 4.4784 5.3218 1.2426 S 0 0 0 0 0 0 5.2693 5.2496 2.4799 O 0 0 0 0 0 0 5.1380 5.4271 -0.0671 O 0 0 0 0 0 0 3.4655 3.9215 1.1985 N 0 0 1 0 0 0 2.8416 3.4976 2.4609 C 0 0 0 0 0 0 2.6428 3.7178 -0.0039 C 0 0 0 0 0 0 2.3234 2.2580 -0.2747 C 0 0 0 0 0 0 0.9862 1.8212 -0.3680 C 0 0 0 0 0 0 0.7030 0.4639 -0.6169 C 0 0 0 0 0 0 1.7492 -0.4727 -0.7666 C 0 0 0 0 0 0 3.0896 -0.0246 -0.6921 C 0 0 0 0 0 0 3.3728 1.3320 -0.4410 C 0 0 0 0 0 0 1.4242 -1.9137 -1.0412 C 0 0 0 0 0 0 0.4085 -2.2265 -1.6616 O 0 0 0 0 0 0 2.2734 -2.8001 -0.4994 N 0 0 0 0 0 0 2.1572 -4.1446 -0.6234 N 0 0 0 0 0 0 3.0431 -4.8709 -0.0413 C 0 0 0 0 0 0 3.0173 -6.3412 -0.1068 C 0 0 0 0 0 0 2.0068 -7.0318 -0.8152 C 0 0 0 0 0 0 2.0065 -8.4381 -0.8610 C 0 0 0 0 0 0 3.0156 -9.1585 -0.1994 C 0 0 0 0 0 0 4.0328 -8.4946 0.5124 C 0 0 0 0 0 0 4.0262 -7.0780 0.5541 C 0 0 0 0 0 0 4.9759 -9.2935 1.1265 O 0 0 0 0 0 0 6.0198 -8.6596 1.8513 C 0 0 0 0 0 0 3.0274 -10.5181 -0.2354 O 0 0 0 0 0 0 0.9203 10.8225 1.8269 H 0 0 0 0 0 0 -0.2658 9.8846 0.9107 H 0 0 0 0 0 0 -0.1986 9.7415 2.6668 H 0 0 0 0 0 0 1.6194 8.4420 3.7767 H 0 0 0 0 0 0 3.2868 6.5994 3.5528 H 0 0 0 0 0 0 3.1251 6.9535 -0.7349 H 0 0 0 0 0 0 1.4571 8.7958 -0.5294 H 0 0 0 0 0 0 3.5734 3.5131 3.2693 H 0 0 0 0 0 0 2.0209 4.1644 2.7252 H 0 0 0 0 0 0 2.4571 2.4802 2.3879 H 0 0 0 0 0 0 3.1726 4.0976 -0.8786 H 0 0 0 0 0 0 1.7277 4.3057 0.0786 H 0 0 0 0 0 0 0.1713 2.5209 -0.2519 H 0 0 0 0 0 0 -0.3246 0.1351 -0.6940 H 0 0 0 0 0 0 3.9123 -0.7088 -0.8390 H 0 0 0 0 0 0 4.3983 1.6698 -0.3779 H 0 0 0 0 0 0 3.0494 -2.4586 0.0441 H 0 0 0 0 0 0 3.8495 -4.4022 0.5254 H 0 0 0 0 0 0 1.2248 -6.4891 -1.3284 H 0 0 0 0 0 0 1.2335 -8.9635 -1.4027 H 0 0 0 0 0 0 4.7913 -6.5392 1.0909 H 0 0 0 0 0 0 6.6785 -9.4192 2.2722 H 0 0 0 0 0 0 6.6241 -8.0218 1.2048 H 0 0 0 0 0 0 5.6280 -8.0682 2.6800 H 0 0 0 0 0 0 3.7735 -10.8282 0.2599 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 8 1 0 0 0 6 7 1 0 0 0 6 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 12 1 0 0 0 11 13 1 0 0 0 12 41 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 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 20 1 0 0 0 18 19 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 50 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 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 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC03279061 > 2.41571 > 0.000108883 > 1 > 11_S_8_13_12 $$$$ ZINC03286787 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 2.5072 10.8409 1.9971 C 0 0 0 0 0 0 3.3295 10.0785 0.9706 C 0 0 0 0 0 0 4.5452 10.6429 0.5361 C 0 0 0 0 0 0 5.3154 10.0007 -0.4470 C 0 0 0 0 0 0 4.8782 8.7843 -0.9982 C 0 0 0 0 0 0 3.6764 8.1814 -0.5632 C 0 0 0 0 0 0 2.8986 8.8360 0.4324 C 0 0 0 0 0 0 1.6488 8.2819 0.8002 N 0 0 0 0 0 0 1.3188 7.7450 1.9857 C 0 0 0 0 0 0 2.0145 7.8299 2.9948 O 0 0 0 0 0 0 -0.0193 7.0047 2.0455 C 0 0 0 0 0 0 -0.5130 6.8092 0.7221 O 0 0 0 0 0 0 -1.4903 5.9217 0.4962 C 0 0 0 0 0 0 -2.0441 5.2729 1.3831 O 0 0 0 0 0 0 -1.7941 5.7731 -0.9521 C 0 0 0 0 0 0 -1.3391 6.7010 -1.9220 C 0 0 0 0 0 0 -1.6019 6.4917 -3.2919 C 0 0 0 0 0 0 -2.2969 5.3390 -3.7080 C 0 0 0 0 0 0 -2.7387 4.4094 -2.7468 C 0 0 0 0 0 0 -2.5286 4.6453 -1.3764 C 0 0 0 0 0 0 -3.5239 2.8811 -3.2642 S 0 0 0 0 0 0 -4.6321 2.5981 -2.3410 O 0 0 0 0 0 0 -3.7516 2.9381 -4.7160 O 0 0 0 0 0 0 -2.3082 1.6752 -2.9862 N 0 0 1 0 0 0 -1.1781 1.5381 -3.9152 C 0 0 0 0 0 0 -0.0322 2.4926 -3.5253 C 0 0 0 0 0 0 0.2221 2.5647 -2.0244 C 0 0 0 0 0 0 1.3682 3.2312 -1.5440 C 0 0 0 0 0 0 1.5909 3.3516 -0.1588 C 0 0 0 0 0 0 0.6676 2.8051 0.7522 C 0 0 0 0 0 0 -0.4781 2.1371 0.2790 C 0 0 0 0 0 0 -0.7095 2.0182 -1.1070 C 0 0 0 0 0 0 -1.9606 1.3065 -1.6075 C 0 0 0 0 0 0 3.2445 6.8448 -1.1811 C 0 0 0 0 0 0 2.5805 7.0608 -2.5483 C 0 0 0 0 0 0 4.3979 5.8288 -1.2665 C 0 0 0 0 0 0 2.6451 10.4066 2.9873 H 0 0 0 0 0 0 2.8079 11.8874 2.0457 H 0 0 0 0 0 0 1.4460 10.8158 1.7507 H 0 0 0 0 0 0 4.8876 11.5817 0.9465 H 0 0 0 0 0 0 6.2409 10.4453 -0.7833 H 0 0 0 0 0 0 5.4815 8.3200 -1.7628 H 0 0 0 0 0 0 1.0187 8.0451 0.0502 H 0 0 0 0 0 0 -0.7318 7.5838 2.6343 H 0 0 0 0 0 0 0.1430 6.0524 2.5549 H 0 0 0 0 0 0 -0.7877 7.5820 -1.6275 H 0 0 0 0 0 0 -1.2560 7.2061 -4.0254 H 0 0 0 0 0 0 -2.4784 5.1525 -4.7568 H 0 0 0 0 0 0 -2.8840 3.9191 -0.6595 H 0 0 0 0 0 0 -0.8233 0.5078 -3.8706 H 0 0 0 0 0 0 -1.5026 1.7080 -4.9426 H 0 0 0 0 0 0 -0.2471 3.4989 -3.8812 H 0 0 0 0 0 0 0.8842 2.1845 -4.0300 H 0 0 0 0 0 0 2.0764 3.6572 -2.2393 H 0 0 0 0 0 0 2.4707 3.8609 0.2074 H 0 0 0 0 0 0 0.8368 2.8971 1.8156 H 0 0 0 0 0 0 -1.1843 1.7252 0.9860 H 0 0 0 0 0 0 -2.8024 1.5078 -0.9437 H 0 0 0 0 0 0 -1.7873 0.2310 -1.5624 H 0 0 0 0 0 0 2.5048 6.3739 -0.5352 H 0 0 0 0 0 0 3.2760 7.5060 -3.2606 H 0 0 0 0 0 0 2.2270 6.1197 -2.9701 H 0 0 0 0 0 0 1.7216 7.7270 -2.4660 H 0 0 0 0 0 0 4.8556 5.6788 -0.2878 H 0 0 0 0 0 0 4.0423 4.8584 -1.6108 H 0 0 0 0 0 0 5.1804 6.1423 -1.9566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 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 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 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 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 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 33 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 M END > ZINC03286787 > -15.137 > 9.66264e-05 > 1 > 24_S_21_33_25 $$$$ ZINC03288563 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -0.2874 12.0617 -7.6600 C 0 0 0 0 0 0 -0.6496 10.8946 -6.7204 C 0 0 0 0 0 0 -1.6168 9.9621 -7.4815 C 0 0 0 0 0 0 -1.3979 11.4421 -5.4891 C 0 0 0 0 0 0 0.6373 10.1824 -6.2655 C 0 0 0 0 0 0 1.6218 10.9083 -5.5564 C 0 0 0 0 0 0 2.8128 10.2949 -5.1244 C 0 0 0 0 0 0 3.0517 8.9285 -5.3976 C 0 0 0 0 0 0 2.0718 8.1963 -6.0978 C 0 0 0 0 0 0 0.8816 8.8131 -6.5288 C 0 0 0 0 0 0 4.2174 8.2246 -4.9898 N 0 0 0 0 0 0 5.3767 8.6781 -4.4783 C 0 0 0 0 0 0 5.6437 9.8616 -4.2863 O 0 0 0 0 0 0 6.4277 7.6157 -4.1492 C 0 0 0 0 0 0 5.7905 6.3613 -3.9236 O 0 0 0 0 0 0 6.5378 5.2734 -3.6795 C 0 0 0 0 0 0 7.7685 5.2827 -3.6721 O 0 0 0 0 0 0 5.7178 4.0518 -3.4341 C 0 0 0 0 0 0 6.3640 2.8033 -3.2956 C 0 0 0 0 0 0 5.6205 1.6305 -3.0619 C 0 0 0 0 0 0 4.2150 1.6865 -2.9500 C 0 0 0 0 0 0 3.5634 2.9277 -3.0981 C 0 0 0 0 0 0 4.3063 4.1013 -3.3346 C 0 0 0 0 0 0 3.4777 0.5872 -2.7139 N 0 0 0 0 0 0 3.9020 -0.8559 -1.8719 S 0 0 0 0 0 0 4.9157 -1.5271 -2.6981 O 0 0 0 0 0 0 2.6140 -1.4922 -1.5632 O 0 0 0 0 0 0 4.6400 -0.2550 -0.3564 C 0 0 0 0 0 0 3.8105 0.2613 0.6573 C 0 0 0 0 0 0 4.3874 0.7554 1.8439 C 0 0 0 0 0 0 5.7861 0.7323 2.0139 C 0 0 0 0 0 0 6.6182 0.2277 0.9779 C 0 0 0 0 0 0 6.0385 -0.2796 -0.1998 C 0 0 0 0 0 0 7.9884 0.2170 1.1022 O 0 0 0 0 0 0 8.4923 1.0536 2.1377 C 0 0 0 0 0 0 7.6721 0.8347 3.4186 C 0 0 0 0 0 0 6.3190 1.2125 3.1875 O 0 0 0 0 0 0 0.2621 11.7067 -8.5327 H 0 0 0 0 0 0 -1.1790 12.5755 -8.0207 H 0 0 0 0 0 0 0.3339 12.8095 -7.1674 H 0 0 0 0 0 0 -1.9408 9.1248 -6.8623 H 0 0 0 0 0 0 -2.5172 10.4938 -7.7912 H 0 0 0 0 0 0 -1.1600 9.5594 -8.3864 H 0 0 0 0 0 0 -0.8059 12.1736 -4.9393 H 0 0 0 0 0 0 -2.3283 11.9344 -5.7738 H 0 0 0 0 0 0 -1.6505 10.6400 -4.7947 H 0 0 0 0 0 0 1.4724 11.9539 -5.3329 H 0 0 0 0 0 0 3.5224 10.8989 -4.5801 H 0 0 0 0 0 0 2.2230 7.1500 -6.3187 H 0 0 0 0 0 0 0.1688 8.2062 -7.0644 H 0 0 0 0 0 0 4.1933 7.2236 -5.1048 H 0 0 0 0 0 0 6.9858 7.9230 -3.2628 H 0 0 0 0 0 0 7.1307 7.5519 -4.9819 H 0 0 0 0 0 0 7.4405 2.7366 -3.3749 H 0 0 0 0 0 0 6.1462 0.6902 -2.9827 H 0 0 0 0 0 0 2.4878 2.9951 -3.0210 H 0 0 0 0 0 0 3.7757 5.0373 -3.4288 H 0 0 0 0 0 0 2.4838 0.6719 -2.8460 H 0 0 0 0 0 0 2.7393 0.2706 0.5177 H 0 0 0 0 0 0 3.7586 1.1470 2.6302 H 0 0 0 0 0 0 6.6620 -0.6751 -0.9878 H 0 0 0 0 0 0 9.5404 0.8090 2.3107 H 0 0 0 0 0 0 8.4513 2.0977 1.8240 H 0 0 0 0 0 0 7.7171 -0.2086 3.7346 H 0 0 0 0 0 0 8.0725 1.4370 4.2341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 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 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 37 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC03288563 > -21.8241 > 9.70929e-05 > 1 $$$$ ZINC03292077 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 4.1177 -3.9590 1.1156 C 0 0 0 0 0 0 3.7047 -3.0865 2.3164 C 0 0 1 0 0 0 3.2319 -3.6934 3.0885 H 0 0 0 0 0 0 4.9398 -2.4651 2.9883 C 0 0 0 0 0 0 5.8630 -3.1916 3.3512 O 0 0 0 0 0 0 4.9043 -1.1320 3.1518 N 0 0 0 0 0 0 5.8585 -0.2521 3.7293 C 0 0 0 0 0 0 7.2133 -0.5949 3.9489 C 0 0 0 0 0 0 8.1043 0.3402 4.5094 C 0 0 0 0 0 0 7.6609 1.6396 4.8507 C 0 0 0 0 0 0 6.3089 1.9772 4.6344 C 0 0 0 0 0 0 5.4187 1.0433 4.0710 C 0 0 0 0 0 0 8.4958 2.6275 5.4412 N 0 0 0 0 0 0 9.8367 2.7203 5.4315 C 0 0 0 0 0 0 10.5915 1.9408 4.8575 O 0 0 0 0 0 0 10.4243 3.9090 6.1796 C 0 0 0 0 0 0 2.8330 -2.0331 1.8882 O 0 0 0 0 0 0 1.5108 -2.3033 1.6055 C 0 0 0 0 0 0 0.7521 -1.2409 1.0774 C 0 0 0 0 0 0 -0.6061 -1.4136 0.7530 C 0 0 0 0 0 0 -1.2351 -2.6602 0.9494 C 0 0 0 0 0 0 -0.4844 -3.7243 1.4944 C 0 0 0 0 0 0 0.8755 -3.5518 1.8169 C 0 0 0 0 0 0 -2.5342 -2.8293 0.6245 N 0 0 0 0 0 0 -3.4331 -3.4843 1.5668 C 0 0 0 0 0 0 -3.2331 -2.3793 -0.9067 S 0 0 0 0 0 0 -4.3883 -3.2699 -1.0967 O 0 0 0 0 0 0 -3.3923 -0.9181 -0.8608 O 0 0 0 0 0 0 -1.9599 -2.8182 -2.0901 C 0 0 0 0 0 0 -1.1358 -1.8208 -2.6444 C 0 0 0 0 0 0 -0.1166 -2.1783 -3.5502 C 0 0 0 0 0 0 0.0811 -3.5376 -3.9057 C 0 0 0 0 0 0 -0.7576 -4.5223 -3.3429 C 0 0 0 0 0 0 -1.7768 -4.1689 -2.4367 C 0 0 0 0 0 0 1.0523 -3.9765 -4.7775 O 0 0 0 0 0 0 1.9147 -3.0120 -5.3633 C 0 0 0 0 0 0 4.6387 -3.3660 0.3634 H 0 0 0 0 0 0 4.7889 -4.7610 1.4258 H 0 0 0 0 0 0 3.2589 -4.4222 0.6325 H 0 0 0 0 0 0 4.0402 -0.7232 2.8265 H 0 0 0 0 0 0 7.5997 -1.5693 3.6909 H 0 0 0 0 0 0 9.1263 0.0323 4.6730 H 0 0 0 0 0 0 5.9415 2.9599 4.8908 H 0 0 0 0 0 0 4.3904 1.3318 3.9099 H 0 0 0 0 0 0 8.0163 3.3883 5.8936 H 0 0 0 0 0 0 10.1207 3.8928 7.2262 H 0 0 0 0 0 0 11.5138 3.8778 6.1428 H 0 0 0 0 0 0 10.0969 4.8457 5.7288 H 0 0 0 0 0 0 1.2169 -0.2795 0.9165 H 0 0 0 0 0 0 -1.1634 -0.5763 0.3580 H 0 0 0 0 0 0 -0.9425 -4.6896 1.6526 H 0 0 0 0 0 0 1.4048 -4.4012 2.2187 H 0 0 0 0 0 0 -4.4121 -3.0029 1.5458 H 0 0 0 0 0 0 -3.5697 -4.5312 1.2952 H 0 0 0 0 0 0 -3.0652 -3.4308 2.5920 H 0 0 0 0 0 0 -1.2877 -0.7878 -2.3674 H 0 0 0 0 0 0 0.5000 -1.3913 -3.9564 H 0 0 0 0 0 0 -0.6142 -5.5592 -3.6104 H 0 0 0 0 0 0 -2.4177 -4.9222 -2.0022 H 0 0 0 0 0 0 1.3580 -2.2920 -5.9646 H 0 0 0 0 0 0 2.4928 -2.4813 -4.6056 H 0 0 0 0 0 0 2.6212 -3.5153 -6.0233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 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 16 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 48 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03292077 > 2_S_17_4_1_3 > -7.98333 > 0.000108051 > 1 > 2_S_17_4_1_3 $$$$ ZINC03292078 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -7.3074 6.4033 0.8838 C 0 0 0 0 0 0 -6.0098 7.2318 0.8086 C 0 0 2 0 0 0 -5.5839 7.1904 -0.1938 H 0 0 0 0 0 0 -4.9306 6.6441 1.7329 C 0 0 0 0 0 0 -4.6740 5.4422 1.6817 O 0 0 0 0 0 0 -4.3331 7.5202 2.5577 N 0 0 0 0 0 0 -3.3140 7.3242 3.5279 C 0 0 0 0 0 0 -3.0932 8.3677 4.4498 C 0 0 0 0 0 0 -2.0934 8.2581 5.4347 C 0 0 0 0 0 0 -1.2828 7.1005 5.5062 C 0 0 0 0 0 0 -1.5050 6.0564 4.5847 C 0 0 0 0 0 0 -2.5051 6.1658 3.5998 C 0 0 0 0 0 0 -0.2640 6.9037 6.4789 N 0 0 0 0 0 0 0.3459 7.8020 7.2715 C 0 0 0 0 0 0 0.1211 9.0090 7.2728 O 0 0 0 0 0 0 1.4031 7.2428 8.2137 C 0 0 0 0 0 0 -6.2642 8.5860 1.2013 O 0 0 0 0 0 0 -6.9047 9.4465 0.3349 C 0 0 0 0 0 0 -7.2428 10.7155 0.8439 C 0 0 0 0 0 0 -7.9049 11.6641 0.0421 C 0 0 0 0 0 0 -8.2475 11.3566 -1.2922 C 0 0 0 0 0 0 -7.8923 10.0947 -1.8127 C 0 0 0 0 0 0 -7.2300 9.1464 -1.0106 C 0 0 0 0 0 0 -8.9026 12.2531 -2.0603 N 0 0 0 0 0 0 -8.4663 13.6440 -2.0773 C 0 0 0 0 0 0 -10.3137 11.8891 -3.0155 S 0 0 0 0 0 0 -11.0717 13.1465 -3.1037 O 0 0 0 0 0 0 -9.8161 11.2086 -4.2204 O 0 0 0 0 0 0 -11.2254 10.7317 -1.9936 C 0 0 0 0 0 0 -11.2233 9.3592 -2.3062 C 0 0 0 0 0 0 -11.9155 8.4517 -1.4790 C 0 0 0 0 0 0 -12.6143 8.9155 -0.3346 C 0 0 0 0 0 0 -12.6089 10.2953 -0.0407 C 0 0 0 0 0 0 -11.9178 11.2053 -0.8648 C 0 0 0 0 0 0 -13.3118 8.1012 0.5292 O 0 0 0 0 0 0 -13.3387 6.7063 0.2633 C 0 0 0 0 0 0 -7.7065 6.3954 1.8984 H 0 0 0 0 0 0 -8.0825 6.7974 0.2286 H 0 0 0 0 0 0 -7.1295 5.3676 0.5913 H 0 0 0 0 0 0 -4.7243 8.4489 2.4874 H 0 0 0 0 0 0 -3.6938 9.2648 4.4181 H 0 0 0 0 0 0 -1.9733 9.0760 6.1288 H 0 0 0 0 0 0 -0.9050 5.1591 4.6150 H 0 0 0 0 0 0 -2.6264 5.3475 2.9067 H 0 0 0 0 0 0 0.0790 5.9605 6.5590 H 0 0 0 0 0 0 2.2184 6.7901 7.6497 H 0 0 0 0 0 0 1.8197 8.0396 8.8309 H 0 0 0 0 0 0 0.9701 6.4931 8.8757 H 0 0 0 0 0 0 -6.9994 10.9627 1.8667 H 0 0 0 0 0 0 -8.1647 12.6220 0.4677 H 0 0 0 0 0 0 -8.1214 9.8450 -2.8388 H 0 0 0 0 0 0 -6.9882 8.1963 -1.4598 H 0 0 0 0 0 0 -8.5698 14.0562 -3.0822 H 0 0 0 0 0 0 -9.0819 14.2426 -1.4057 H 0 0 0 0 0 0 -7.4204 13.7505 -1.7874 H 0 0 0 0 0 0 -10.6866 9.0104 -3.1763 H 0 0 0 0 0 0 -11.8937 7.4058 -1.7439 H 0 0 0 0 0 0 -13.1403 10.6561 0.8280 H 0 0 0 0 0 0 -11.9091 12.2617 -0.6391 H 0 0 0 0 0 0 -12.3362 6.2769 0.2836 H 0 0 0 0 0 0 -13.9268 6.2051 1.0321 H 0 0 0 0 0 0 -13.8052 6.4927 -0.6994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 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 16 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 48 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03292078 > 2_R_17_4_1_3 > -9.04153 > 0.000150065 > 1 > 2_R_17_4_1_3 $$$$ ZINC03294718 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 4.9475 14.3956 -0.1212 C 0 0 0 0 0 0 4.1897 13.8491 -1.3356 C 0 0 0 0 0 0 3.6831 12.4394 -1.1005 C 0 0 0 0 0 0 2.4054 12.2287 -0.5453 C 0 0 0 0 0 0 1.9336 10.9209 -0.3217 C 0 0 0 0 0 0 2.7369 9.8041 -0.6567 C 0 0 0 0 0 0 4.0201 10.0234 -1.2021 C 0 0 0 0 0 0 4.4906 11.3316 -1.4251 C 0 0 0 0 0 0 2.3452 8.4534 -0.4516 N 0 0 0 0 0 0 1.1371 7.9275 -0.1788 C 0 0 0 0 0 0 0.1046 8.5835 -0.0570 O 0 0 0 0 0 0 1.0864 6.3977 -0.0193 C 0 0 1 0 0 0 1.0837 6.2086 1.0563 H 0 0 0 0 0 0 -0.1871 5.7986 -0.6467 C 0 0 0 0 0 0 2.2385 5.8255 -0.6444 O 0 0 0 0 0 0 2.7923 4.6888 -0.1792 C 0 0 0 0 0 0 2.3718 4.0708 0.7980 O 0 0 0 0 0 0 3.9808 4.2654 -0.9696 C 0 0 0 0 0 0 4.3665 4.9250 -2.1643 C 0 0 0 0 0 0 5.4912 4.4884 -2.8947 C 0 0 0 0 0 0 6.2420 3.3865 -2.4413 C 0 0 0 0 0 0 5.8626 2.7303 -1.2553 C 0 0 0 0 0 0 4.7440 3.1637 -0.5202 C 0 0 0 0 0 0 6.7827 1.3031 -0.6825 S 0 0 0 0 0 0 7.8811 1.0073 -1.6143 O 0 0 0 0 0 0 7.0207 1.4421 0.7622 O 0 0 0 0 0 0 5.6496 -0.0091 -0.8516 N 0 0 0 0 0 0 5.6813 -1.0120 0.2058 C 0 0 0 0 0 0 4.7406 -0.1121 -1.8453 C 0 0 0 0 0 0 3.3939 -0.4282 -1.5603 C 0 0 0 0 0 0 2.4431 -0.5174 -2.5953 C 0 0 0 0 0 0 2.8257 -0.2975 -3.9411 C 0 0 0 0 0 0 4.1717 0.0061 -4.2214 C 0 0 0 0 0 0 5.1221 0.0960 -3.1873 C 0 0 0 0 0 0 1.9644 -0.3603 -5.0138 O 0 0 0 0 0 0 0.6036 -0.6797 -4.7632 C 0 0 0 0 0 0 4.3073 14.4232 0.7611 H 0 0 0 0 0 0 5.8129 13.7755 0.1141 H 0 0 0 0 0 0 5.3035 15.4091 -0.3068 H 0 0 0 0 0 0 4.8368 13.8580 -2.2137 H 0 0 0 0 0 0 3.3468 14.4999 -1.5720 H 0 0 0 0 0 0 1.7804 13.0700 -0.2831 H 0 0 0 0 0 0 0.9536 10.8050 0.1154 H 0 0 0 0 0 0 4.6581 9.1905 -1.4583 H 0 0 0 0 0 0 5.4751 11.4820 -1.8438 H 0 0 0 0 0 0 3.0650 7.7589 -0.5753 H 0 0 0 0 0 0 -0.2234 4.7178 -0.5116 H 0 0 0 0 0 0 -1.0850 6.2128 -0.1861 H 0 0 0 0 0 0 -0.2378 6.0069 -1.7158 H 0 0 0 0 0 0 3.8000 5.7642 -2.5429 H 0 0 0 0 0 0 5.7743 4.9934 -3.8074 H 0 0 0 0 0 0 7.1008 3.0370 -2.9964 H 0 0 0 0 0 0 4.4783 2.6322 0.3833 H 0 0 0 0 0 0 5.1296 -0.6606 1.0780 H 0 0 0 0 0 0 5.2611 -1.9643 -0.1190 H 0 0 0 0 0 0 6.7112 -1.1981 0.5144 H 0 0 0 0 0 0 3.0743 -0.5876 -0.5411 H 0 0 0 0 0 0 1.4248 -0.7531 -2.3283 H 0 0 0 0 0 0 4.4787 0.1687 -5.2440 H 0 0 0 0 0 0 6.1497 0.3189 -3.4361 H 0 0 0 0 0 0 0.5028 -1.6655 -4.3072 H 0 0 0 0 0 0 0.1305 0.0659 -4.1228 H 0 0 0 0 0 0 0.0586 -0.6964 -5.7069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 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 47 1 0 0 0 14 48 1 0 0 0 14 49 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 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 53 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 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03294718 > 12_R_15_10_14_13 > -11.5474 > 7.27368e-05 > 1 > 12_R_15_10_14_13 $$$$ ZINC03295127 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.5305 0.5013 0.4976 C 0 0 0 0 0 0 3.0734 0.9032 0.3993 C 0 0 0 0 0 0 2.1355 0.0282 -0.1850 C 0 0 0 0 0 0 0.7818 0.4039 -0.2798 C 0 0 0 0 0 0 0.3522 1.6543 0.2147 C 0 0 0 0 0 0 1.2991 2.5355 0.7836 C 0 0 0 0 0 0 2.6526 2.1597 0.8793 C 0 0 0 0 0 0 -1.1167 2.0543 0.0967 C 0 0 1 0 0 0 -1.6911 1.1993 -0.2610 H 0 0 0 0 0 0 -1.7327 2.4539 1.4545 C 0 0 0 0 0 0 -1.9588 3.6457 1.6850 O 0 0 0 0 0 0 -2.0333 1.3805 2.4535 C 0 0 0 0 0 0 -1.8433 0.0026 2.1825 C 0 0 0 0 0 0 -2.1448 -0.9690 3.1567 C 0 0 0 0 0 0 -2.6422 -0.5817 4.4158 C 0 0 0 0 0 0 -2.8408 0.7842 4.6945 C 0 0 0 0 0 0 -2.5385 1.7553 3.7208 C 0 0 0 0 0 0 -2.9682 -1.6277 5.4617 C 0 0 0 0 0 0 -1.2671 3.1367 -0.8161 O 0 0 0 0 0 0 -1.4883 2.9029 -2.1153 C 0 0 0 0 0 0 -1.5866 1.7743 -2.5997 O 0 0 0 0 0 0 -1.6094 4.1568 -2.9157 C 0 0 0 0 0 0 -1.5269 5.4380 -2.3132 C 0 0 0 0 0 0 -1.6436 6.6051 -3.0960 C 0 0 0 0 0 0 -1.8408 6.4956 -4.4852 C 0 0 0 0 0 0 -1.9297 5.2323 -5.0974 C 0 0 0 0 0 0 -1.8125 4.0665 -4.3135 C 0 0 0 0 0 0 -2.0231 7.9674 -5.4885 S 0 0 0 0 0 0 -2.1070 9.1384 -4.6039 O 0 0 0 0 0 0 -1.0521 7.9164 -6.5892 O 0 0 0 0 0 0 -3.5672 7.7483 -6.1874 N 0 0 1 0 0 0 -4.7508 7.8317 -5.3376 C 0 0 0 0 0 0 -5.9243 8.3224 -6.1228 C 0 0 0 0 0 0 -7.2739 8.2926 -5.9064 C 0 0 0 0 0 0 -7.8763 8.9366 -7.0231 C 0 0 0 0 0 0 -6.8491 9.3162 -7.8393 C 0 0 0 0 0 0 -5.6522 8.9510 -7.3049 O 0 0 0 0 0 0 5.0705 0.8240 -0.3929 H 0 0 0 0 0 0 5.0022 0.9561 1.3692 H 0 0 0 0 0 0 4.6318 -0.5806 0.5879 H 0 0 0 0 0 0 2.4516 -0.9316 -0.5683 H 0 0 0 0 0 0 0.0757 -0.2699 -0.7438 H 0 0 0 0 0 0 0.9896 3.5058 1.1473 H 0 0 0 0 0 0 3.3659 2.8424 1.3189 H 0 0 0 0 0 0 -1.4645 -0.3433 1.2340 H 0 0 0 0 0 0 -1.9919 -2.0152 2.9323 H 0 0 0 0 0 0 -3.2255 1.0951 5.6554 H 0 0 0 0 0 0 -2.6978 2.7989 3.9561 H 0 0 0 0 0 0 -4.0044 -1.9509 5.3602 H 0 0 0 0 0 0 -2.3233 -2.5003 5.3548 H 0 0 0 0 0 0 -2.8293 -1.2294 6.4672 H 0 0 0 0 0 0 -1.3749 5.5421 -1.2475 H 0 0 0 0 0 0 -1.5820 7.5820 -2.6380 H 0 0 0 0 0 0 -2.0852 5.1710 -6.1652 H 0 0 0 0 0 0 -1.8776 3.0988 -4.7922 H 0 0 0 0 0 0 -3.6781 8.3299 -7.0175 H 0 0 0 0 0 0 -4.9560 6.8519 -4.9059 H 0 0 0 0 0 0 -4.5662 8.5168 -4.5090 H 0 0 0 0 0 0 -7.7682 7.8604 -5.0484 H 0 0 0 0 0 0 -8.9280 9.1036 -7.2062 H 0 0 0 0 0 0 -6.7940 9.8304 -8.7885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 19 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 49 1 0 0 0 18 50 1 0 0 0 18 51 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 28 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 M END > ZINC03295127 > 8_S_19_10_5_9 > 6.37551 > 7.62502e-05 > 1 > 8_S_19_10_5_9 > 31_R_28_32_56 $$$$ ZINC03297614 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 6.3018 -6.7350 -3.5772 C 0 0 0 0 0 0 5.3637 -5.6740 -3.6080 O 0 0 0 0 0 0 5.7438 -4.4611 -3.1936 C 0 0 0 0 0 0 6.8693 -4.1683 -2.7824 O 0 0 0 0 0 0 4.6082 -3.4349 -3.2913 C 0 0 0 0 0 0 5.0037 -2.1382 -2.7707 N 0 0 0 0 0 0 5.6306 -1.2419 -3.6528 C 0 0 0 0 0 0 5.7655 -1.5571 -4.8388 O 0 0 0 0 0 0 6.0974 0.0289 -3.0637 C 0 0 0 0 0 0 5.9082 0.2531 -1.7154 C 0 0 0 0 0 0 5.3071 -0.6957 -0.8787 N 0 0 0 0 0 0 4.8278 -1.9186 -1.4013 C 0 0 0 0 0 0 4.2965 -2.7732 -0.6864 O 0 0 0 0 0 0 5.0315 -0.4946 0.5369 C 0 0 0 0 0 0 3.5752 -0.1976 0.8704 C 0 0 0 0 0 0 2.9089 -0.9444 1.8644 C 0 0 0 0 0 0 1.5630 -0.6684 2.1747 C 0 0 0 0 0 0 0.8786 0.3574 1.4947 C 0 0 0 0 0 0 1.5404 1.1071 0.5033 C 0 0 0 0 0 0 2.8858 0.8305 0.1920 C 0 0 0 0 0 0 6.2703 1.4557 -1.1114 N 0 0 0 0 0 0 6.7387 1.0800 -3.9367 C 0 0 0 0 0 0 7.4562 1.9863 -3.4910 O 0 0 0 0 0 0 6.4868 1.0705 -5.4530 C 0 0 0 0 0 0 6.8316 2.3274 -6.0168 O 0 0 0 0 0 0 6.6920 2.5191 -7.3361 C 0 0 0 0 0 0 6.2675 1.6405 -8.0920 O 0 0 0 0 0 0 7.1043 3.8972 -7.7792 C 0 0 0 0 0 0 7.8695 4.6962 -6.8888 C 0 0 0 0 0 0 8.3078 5.9830 -7.2498 C 0 0 0 0 0 0 7.9936 6.4973 -8.5169 C 0 0 0 0 0 0 7.2340 5.7271 -9.4132 C 0 0 0 0 0 0 6.7706 4.4388 -9.0600 C 0 0 0 0 0 0 6.0335 3.7546 -9.9635 N 0 0 0 0 0 0 5.1946 4.0861 -10.9624 C 0 0 0 0 0 0 4.4079 5.2570 -10.9041 C 0 0 0 0 0 0 3.5258 5.5730 -11.9557 C 0 0 0 0 0 0 3.4207 4.7172 -13.0691 C 0 0 0 0 0 0 4.1967 3.5434 -13.1266 C 0 0 0 0 0 0 5.0784 3.2276 -12.0742 C 0 0 0 0 0 0 7.1625 -6.5110 -4.2088 H 0 0 0 0 0 0 6.6537 -6.9127 -2.5601 H 0 0 0 0 0 0 5.8393 -7.6515 -3.9432 H 0 0 0 0 0 0 3.7321 -3.7638 -2.7319 H 0 0 0 0 0 0 4.2902 -3.2962 -4.3245 H 0 0 0 0 0 0 5.6705 0.2994 0.9142 H 0 0 0 0 0 0 5.3802 -1.3944 1.0490 H 0 0 0 0 0 0 3.4241 -1.7391 2.3846 H 0 0 0 0 0 0 1.0550 -1.2468 2.9326 H 0 0 0 0 0 0 -0.1541 0.5677 1.7327 H 0 0 0 0 0 0 1.0159 1.8943 -0.0185 H 0 0 0 0 0 0 3.3883 1.4111 -0.5682 H 0 0 0 0 0 0 6.2795 1.5872 -0.1111 H 0 0 0 0 0 0 6.8568 2.1022 -1.6388 H 0 0 0 0 0 0 7.0897 0.2877 -5.9153 H 0 0 0 0 0 0 5.4353 0.8589 -5.6520 H 0 0 0 0 0 0 8.1454 4.3290 -5.9104 H 0 0 0 0 0 0 8.8929 6.5705 -6.5565 H 0 0 0 0 0 0 8.3353 7.4804 -8.8054 H 0 0 0 0 0 0 7.0100 6.1366 -10.3875 H 0 0 0 0 0 0 6.0573 2.7537 -9.7935 H 0 0 0 0 0 0 4.4718 5.9142 -10.0494 H 0 0 0 0 0 0 2.9281 6.4710 -11.9045 H 0 0 0 0 0 0 2.7439 4.9590 -13.8760 H 0 0 0 0 0 0 4.1172 2.8835 -13.9778 H 0 0 0 0 0 0 5.6700 2.3256 -12.1315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 44 1 0 0 0 5 45 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 2 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 10 21 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 46 1 0 0 0 14 47 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 26 27 2 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 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 M END > ZINC03297614 > 20.355 > 6.57499e-05 > 1 $$$$ ZINC03298986 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.5203 0.8289 -1.3602 C 0 0 0 0 0 0 1.3562 1.0684 -0.0985 C 0 0 0 0 0 0 0.6832 0.5854 1.0963 N 0 0 0 0 0 0 1.1595 0.6484 2.3752 C 0 0 0 0 0 0 2.3443 1.1897 2.5919 N 0 0 0 0 0 0 2.7678 1.2284 3.8592 C 0 0 0 0 0 0 3.9067 1.7094 4.3662 N 0 0 0 0 0 0 3.8666 1.5091 5.7371 N 0 0 0 0 0 0 2.7124 0.9137 6.0495 C 0 0 0 0 0 0 1.9931 0.7194 4.9016 N 0 0 0 0 0 0 0.7851 0.1818 4.5880 C 0 0 0 0 0 0 0.3617 0.1370 3.3610 N 0 0 0 0 0 0 -0.0228 -0.3259 5.5479 N 0 0 0 0 0 0 -1.3398 -0.9142 5.3598 C 0 0 0 0 0 0 -1.9459 -1.3710 6.6901 C 0 0 0 0 0 0 2.2037 0.4404 7.6754 S 0 0 0 0 0 0 3.4013 1.4170 8.6483 C 0 0 0 0 0 0 3.1987 1.3177 10.1589 C 0 0 0 0 0 0 3.4379 2.2897 10.8741 O 0 0 0 0 0 0 2.7606 0.1388 10.6348 N 0 0 0 0 0 0 2.5168 -0.1221 11.9932 N 0 0 0 0 0 0 1.2340 -0.0255 12.3937 C 0 0 0 0 0 0 0.5032 -1.1917 12.7020 C 0 0 0 0 0 0 -0.8399 -1.0990 13.1178 C 0 0 0 0 0 0 -1.4580 0.1619 13.2284 C 0 0 0 0 0 0 -0.7310 1.3296 12.9250 C 0 0 0 0 0 0 0.6118 1.2355 12.5099 C 0 0 0 0 0 0 3.5900 -0.4603 12.7342 C 0 0 0 0 0 0 4.1592 -1.7460 12.6186 C 0 0 0 0 0 0 5.2801 -2.0968 13.3969 C 0 0 0 0 0 0 5.8369 -1.1621 14.2920 C 0 0 0 0 0 0 5.2725 0.1234 14.4071 C 0 0 0 0 0 0 4.1509 0.4725 13.6297 C 0 0 0 0 0 0 0.3270 -0.2330 -1.5153 H 0 0 0 0 0 0 -0.4383 1.3462 -1.3081 H 0 0 0 0 0 0 1.0444 1.1987 -2.2422 H 0 0 0 0 0 0 2.3225 0.5690 -0.1860 H 0 0 0 0 0 0 1.5643 2.1331 0.0193 H 0 0 0 0 0 0 -0.2268 0.1631 1.0002 H 0 0 0 0 0 0 0.3170 -0.2707 6.5011 H 0 0 0 0 0 0 -1.9931 -0.1822 4.8819 H 0 0 0 0 0 0 -1.2591 -1.7595 4.6743 H 0 0 0 0 0 0 -1.3260 -2.1273 7.1728 H 0 0 0 0 0 0 -2.0649 -0.5366 7.3823 H 0 0 0 0 0 0 -2.9323 -1.8083 6.5320 H 0 0 0 0 0 0 4.4156 1.0906 8.4175 H 0 0 0 0 0 0 3.3281 2.4656 8.3569 H 0 0 0 0 0 0 2.5403 -0.6151 10.0010 H 0 0 0 0 0 0 0.9741 -2.1601 12.6222 H 0 0 0 0 0 0 -1.3940 -1.9954 13.3543 H 0 0 0 0 0 0 -2.4874 0.2343 13.5493 H 0 0 0 0 0 0 -1.1992 2.2990 13.0124 H 0 0 0 0 0 0 1.1691 2.1332 12.2824 H 0 0 0 0 0 0 3.7349 -2.4648 11.9341 H 0 0 0 0 0 0 5.7130 -3.0821 13.3063 H 0 0 0 0 0 0 6.6981 -1.4291 14.8877 H 0 0 0 0 0 0 5.6999 0.8455 15.0872 H 0 0 0 0 0 0 3.7241 1.4623 13.7076 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 4 12 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 2 0 0 0 9 10 1 0 0 0 9 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 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 15 45 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 28 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 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC03298986 > -84.1081 > 6.43951e-05 > 1 $$$$ ZINC03299464 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.3483 7.4602 0.9252 C 0 0 0 0 0 0 7.2496 6.6993 -0.2696 O 0 0 0 0 0 0 6.1365 5.9079 -0.4473 C 0 0 0 0 0 0 6.0559 5.1808 -1.6500 C 0 0 0 0 0 0 4.9557 4.3453 -1.9208 C 0 0 0 0 0 0 3.9033 4.2259 -0.9828 C 0 0 0 0 0 0 3.9853 4.9462 0.2271 C 0 0 0 0 0 0 5.0869 5.7818 0.4947 C 0 0 0 0 0 0 2.7643 3.3956 -1.1668 N 0 0 0 0 0 0 2.3070 2.7795 -2.2726 C 0 0 0 0 0 0 2.8262 2.8579 -3.3828 O 0 0 0 0 0 0 1.0304 1.9531 -2.1045 C 0 0 0 0 0 0 0.9020 1.5359 -0.7471 O 0 0 0 0 0 0 -0.1835 0.8416 -0.3655 C 0 0 0 0 0 0 -1.1007 0.5593 -1.1343 O 0 0 0 0 0 0 -0.1256 0.4631 1.0770 C 0 0 0 0 0 0 1.1307 0.2504 1.6880 C 0 0 0 0 0 0 1.1956 -0.1205 3.0422 C 0 0 0 0 0 0 -0.0037 -0.2732 3.7526 C 0 0 0 0 0 0 -1.2105 -0.0730 3.1954 N 0 0 0 0 0 0 -1.2709 0.2812 1.8952 C 0 0 0 0 0 0 -2.9281 0.5618 1.3354 S 0 0 0 0 0 0 -4.0375 0.0543 2.6926 C 0 0 0 0 0 0 -5.5258 0.1163 2.3521 C 0 0 0 0 0 0 -6.3475 0.0402 3.2618 O 0 0 0 0 0 0 -5.8347 0.2531 1.0504 N 0 0 0 0 0 0 -7.1004 0.3399 0.4081 C 0 0 0 0 0 0 -7.0969 0.7371 -0.9557 C 0 0 0 0 0 0 -8.3002 0.8432 -1.6891 C 0 0 0 0 0 0 -9.4983 0.5380 -1.0272 C 0 0 0 0 0 0 -9.5139 0.1443 0.2938 C 0 0 0 0 0 0 -8.3333 0.0309 1.0456 C 0 0 0 0 0 0 -10.7933 -0.0936 0.6805 O 0 0 0 0 0 0 -11.5907 0.1689 -0.4452 C 0 0 0 0 0 0 -10.7653 0.5621 -1.5117 O 0 0 0 0 0 0 7.3763 6.8173 1.8059 H 0 0 0 0 0 0 8.2734 8.0364 0.9089 H 0 0 0 0 0 0 6.5221 8.1663 1.0177 H 0 0 0 0 0 0 6.8515 5.2646 -2.3758 H 0 0 0 0 0 0 4.9511 3.8041 -2.8546 H 0 0 0 0 0 0 3.1997 4.8711 0.9644 H 0 0 0 0 0 0 5.1033 6.3165 1.4316 H 0 0 0 0 0 0 2.1858 3.2470 -0.3546 H 0 0 0 0 0 0 1.0727 1.0858 -2.7662 H 0 0 0 0 0 0 0.1775 2.5635 -2.4069 H 0 0 0 0 0 0 2.0500 0.3559 1.1299 H 0 0 0 0 0 0 2.1452 -0.2932 3.5279 H 0 0 0 0 0 0 0.0056 -0.5597 4.7939 H 0 0 0 0 0 0 -3.7975 -0.9680 2.9854 H 0 0 0 0 0 0 -3.8486 0.6868 3.5605 H 0 0 0 0 0 0 -5.0220 0.3516 0.4578 H 0 0 0 0 0 0 -6.1658 0.9682 -1.4527 H 0 0 0 0 0 0 -8.3022 1.1475 -2.7249 H 0 0 0 0 0 0 -8.3972 -0.2901 2.0737 H 0 0 0 0 0 0 -12.2964 0.9677 -0.2143 H 0 0 0 0 0 0 -12.1416 -0.7312 -0.7205 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 13 1 0 0 0 12 44 1 0 0 0 12 45 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 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 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 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 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC03299464 > -35.6211 > 8.44529e-05 > 1 $$$$ ZINC03303691 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 6.8089 10.2255 -4.8050 C 0 0 0 0 0 0 5.5687 10.9987 -4.3446 C 0 0 0 0 0 0 4.8951 10.3355 -3.1590 C 0 0 0 0 0 0 5.2689 10.6831 -1.8457 C 0 0 0 0 0 0 4.6484 10.0661 -0.7425 C 0 0 0 0 0 0 3.6474 9.0846 -0.9416 C 0 0 0 0 0 0 3.2744 8.7462 -2.2602 C 0 0 0 0 0 0 3.8955 9.3640 -3.3624 C 0 0 0 0 0 0 2.9618 8.4221 0.1124 N 0 0 0 0 0 0 3.2332 8.3630 1.4290 C 0 0 0 0 0 0 4.1912 8.9142 1.9671 O 0 0 0 0 0 0 2.2553 7.5371 2.2835 C 0 0 2 0 0 0 1.5727 8.2578 2.7387 H 0 0 0 0 0 0 2.9836 6.7528 3.3921 C 0 0 0 0 0 0 1.5553 6.6221 1.4358 O 0 0 0 0 0 0 0.2918 6.2437 1.7102 C 0 0 0 0 0 0 -0.3500 6.6457 2.6795 O 0 0 0 0 0 0 -0.2537 5.2927 0.7023 C 0 0 0 0 0 0 0.5521 4.7409 -0.3258 C 0 0 0 0 0 0 0.0038 3.8407 -1.2626 C 0 0 0 0 0 0 -1.3554 3.4808 -1.1818 C 0 0 0 0 0 0 -2.1584 4.0251 -0.1628 C 0 0 0 0 0 0 -1.6172 4.9252 0.7748 C 0 0 0 0 0 0 -3.8839 3.5566 -0.0561 S 0 0 0 0 0 0 -4.5979 4.5657 0.7387 O 0 0 0 0 0 0 -4.3613 3.1643 -1.3888 O 0 0 0 0 0 0 -3.8202 2.1290 0.8826 N 0 0 1 0 0 0 -3.4748 2.2209 2.2966 C 0 0 0 0 0 0 -3.9642 1.0071 3.0584 C 0 0 0 0 0 0 -5.0432 1.1171 3.9606 C 0 0 0 0 0 0 -5.4998 -0.0187 4.6575 C 0 0 0 0 0 0 -4.8822 -1.2677 4.4520 C 0 0 0 0 0 0 -3.8089 -1.3818 3.5472 C 0 0 0 0 0 0 -3.3518 -0.2463 2.8502 C 0 0 0 0 0 0 7.5483 10.1584 -4.0064 H 0 0 0 0 0 0 6.5499 9.2100 -5.1058 H 0 0 0 0 0 0 7.2810 10.7160 -5.6564 H 0 0 0 0 0 0 4.8550 11.0812 -5.1654 H 0 0 0 0 0 0 5.8448 12.0196 -4.0774 H 0 0 0 0 0 0 6.0347 11.4262 -1.6763 H 0 0 0 0 0 0 4.9578 10.3702 0.2458 H 0 0 0 0 0 0 2.5100 8.0052 -2.4421 H 0 0 0 0 0 0 3.6028 9.0886 -4.3653 H 0 0 0 0 0 0 2.1691 7.8617 -0.1581 H 0 0 0 0 0 0 3.7070 6.0530 2.9727 H 0 0 0 0 0 0 3.5233 7.4254 4.0602 H 0 0 0 0 0 0 2.2808 6.1862 4.0026 H 0 0 0 0 0 0 1.6005 4.9929 -0.4053 H 0 0 0 0 0 0 0.6256 3.4231 -2.0420 H 0 0 0 0 0 0 -1.7900 2.7911 -1.8915 H 0 0 0 0 0 0 -2.2592 5.3305 1.5451 H 0 0 0 0 0 0 -4.6425 1.5505 0.7209 H 0 0 0 0 0 0 -2.3937 2.3176 2.4030 H 0 0 0 0 0 0 -3.9160 3.1218 2.7265 H 0 0 0 0 0 0 -5.5269 2.0704 4.1206 H 0 0 0 0 0 0 -6.3259 0.0678 5.3487 H 0 0 0 0 0 0 -5.2337 -2.1387 4.9862 H 0 0 0 0 0 0 -3.3377 -2.3407 3.3864 H 0 0 0 0 0 0 -2.5320 -0.3382 2.1520 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 38 1 0 0 0 2 39 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 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 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 47 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 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 51 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 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC03303691 > 12_S_15_10_14_13 > -24.0641 > 8.04355e-05 > 1 > 12_S_15_10_14_13 > 27_R_24_28_52 $$$$ ZINC03305526 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 7.3796 -5.6436 3.2972 C 0 0 0 0 0 0 5.9951 -5.6277 2.6471 C 0 0 0 0 0 0 5.0772 -5.0541 3.5661 O 0 0 0 0 0 0 3.7605 -4.9238 3.1825 C 0 0 0 0 0 0 2.8831 -4.3286 4.1087 C 0 0 0 0 0 0 1.5195 -4.1526 3.8065 C 0 0 0 0 0 0 1.0074 -4.5690 2.5553 C 0 0 0 0 0 0 1.8809 -5.1758 1.6290 C 0 0 0 0 0 0 3.2448 -5.3496 1.9342 C 0 0 0 0 0 0 -0.3585 -4.4459 2.1829 N 0 0 0 0 0 0 -1.3196 -3.6687 2.7100 C 0 0 0 0 0 0 -1.1430 -2.8170 3.5781 O 0 0 0 0 0 0 -2.6692 -3.8343 2.0711 C 0 0 0 0 0 0 -3.1448 -5.1081 1.6839 C 0 0 0 0 0 0 -4.4208 -5.2459 1.1027 C 0 0 0 0 0 0 -5.2435 -4.1178 0.8967 C 0 0 0 0 0 0 -4.7772 -2.8460 1.3077 C 0 0 0 0 0 0 -3.5030 -2.7105 1.8924 C 0 0 0 0 0 0 -6.5231 -4.3418 0.3188 N 0 0 0 0 0 0 -7.3596 -3.4693 -0.2689 C 0 0 0 0 0 0 -7.1781 -2.2586 -0.3602 O 0 0 0 0 0 0 -8.6291 -4.0763 -0.7905 C 0 0 0 0 0 0 -8.6282 -5.3298 -1.4445 C 0 0 0 0 0 0 -9.8274 -5.8636 -1.9567 C 0 0 0 0 0 0 -11.0403 -5.1562 -1.8309 C 0 0 0 0 0 0 -11.0440 -3.8975 -1.1816 C 0 0 0 0 0 0 -9.8418 -3.3629 -0.6737 C 0 0 0 0 0 0 -12.5478 -2.9244 -0.9902 S 0 0 0 0 0 0 -13.5204 -3.7494 -0.2607 O 0 0 0 0 0 0 -12.1947 -1.5854 -0.4962 O 0 0 0 0 0 0 -13.1594 -2.7549 -2.6002 N 0 0 1 0 0 0 -12.6593 -1.8160 -3.6212 C 0 0 0 0 0 0 -11.1202 -1.8181 -3.6861 C 0 0 0 0 0 0 -13.2182 -2.2823 -4.9765 C 0 0 0 0 0 0 -13.1877 -0.4031 -3.3149 C 0 0 0 0 0 0 -12.4682 -5.8656 -2.5014 Cl 0 0 0 0 0 0 8.1219 -6.0770 2.6270 H 0 0 0 0 0 0 7.7031 -4.6334 3.5489 H 0 0 0 0 0 0 7.3720 -6.2311 4.2155 H 0 0 0 0 0 0 5.6962 -6.6465 2.3960 H 0 0 0 0 0 0 6.0289 -5.0426 1.7267 H 0 0 0 0 0 0 3.2623 -4.0030 5.0662 H 0 0 0 0 0 0 0.8869 -3.7001 4.5556 H 0 0 0 0 0 0 1.5165 -5.5092 0.6686 H 0 0 0 0 0 0 3.8760 -5.8133 1.1922 H 0 0 0 0 0 0 -0.6525 -4.9818 1.3840 H 0 0 0 0 0 0 -2.5442 -5.9915 1.8465 H 0 0 0 0 0 0 -4.7606 -6.2314 0.8191 H 0 0 0 0 0 0 -5.3811 -1.9571 1.2005 H 0 0 0 0 0 0 -3.1635 -1.7336 2.2091 H 0 0 0 0 0 0 -6.8413 -5.2960 0.3121 H 0 0 0 0 0 0 -7.7088 -5.8821 -1.5788 H 0 0 0 0 0 0 -9.8197 -6.8197 -2.4602 H 0 0 0 0 0 0 -9.8530 -2.3944 -0.1918 H 0 0 0 0 0 0 -13.5487 -3.6305 -2.9482 H 0 0 0 0 0 0 -10.7213 -2.8155 -3.8722 H 0 0 0 0 0 0 -10.7637 -1.1741 -4.4910 H 0 0 0 0 0 0 -10.6738 -1.4389 -2.7663 H 0 0 0 0 0 0 -14.3093 -2.2953 -4.9760 H 0 0 0 0 0 0 -12.9047 -1.6189 -5.7839 H 0 0 0 0 0 0 -12.8760 -3.2864 -5.2305 H 0 0 0 0 0 0 -12.7858 -0.0086 -2.3818 H 0 0 0 0 0 0 -12.9154 0.3019 -4.1010 H 0 0 0 0 0 0 -14.2749 -0.3935 -3.2285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 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 36 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 M END > ZINC03305526 > 11.5728 > 0.000110888 > 1 > 31_R_28_32_55 $$$$ ZINC03306811 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 11.5429 10.3454 -0.1496 C 0 0 0 0 0 0 10.1467 10.2658 -0.3821 O 0 0 0 0 0 0 9.5146 11.5341 -0.3478 C 0 0 0 0 0 0 8.0198 11.3388 -0.6246 C 0 0 0 0 0 0 7.2365 12.6568 -0.5885 C 0 0 0 0 0 0 5.8223 12.4339 -0.8575 N 0 0 0 0 0 0 4.7018 12.9799 -0.2349 C 0 0 0 0 0 0 4.7867 14.3267 0.3555 C 0 0 0 0 0 0 5.7629 15.0750 0.3425 O 0 0 0 0 0 0 3.6335 14.7628 0.9873 N 0 0 0 0 0 0 3.6663 15.6769 1.4077 H 0 0 0 0 0 0 2.4432 14.0657 1.0813 C 0 0 0 0 0 0 1.5075 14.5725 1.6946 O 0 0 0 0 0 0 2.3872 12.8009 0.4548 N 0 0 0 0 0 0 3.5225 12.2949 -0.1792 C 0 0 0 0 0 0 3.4891 10.9793 -0.6742 N 0 0 0 0 0 0 3.1862 10.5626 -1.9313 C 0 0 0 0 0 0 2.9768 11.6118 -3.2201 S 0 0 0 0 0 0 3.0808 9.2047 -1.9044 N 0 0 0 0 0 0 2.8295 8.2995 -2.8739 C 0 0 0 0 0 0 2.7285 8.5149 -4.0797 O 0 0 0 0 0 0 2.7681 6.8879 -2.3624 C 0 0 0 0 0 0 2.1915 6.5889 -1.1043 C 0 0 0 0 0 0 2.1363 5.2597 -0.6416 C 0 0 0 0 0 0 2.6466 4.2130 -1.4350 C 0 0 0 0 0 0 2.5946 2.8803 -0.9768 C 0 0 0 0 0 0 3.1009 1.8381 -1.7779 C 0 0 0 0 0 0 3.6589 2.1247 -3.0390 C 0 0 0 0 0 0 3.7125 3.4541 -3.5015 C 0 0 0 0 0 0 3.2088 4.5013 -2.7029 C 0 0 0 0 0 0 3.2614 5.8332 -3.1614 C 0 0 0 0 0 0 1.1266 12.0815 0.4949 C 0 0 0 0 0 0 1.1447 10.7785 1.2872 C 0 0 0 0 0 0 1.9786 10.6160 2.4160 C 0 0 0 0 0 0 1.9953 9.3932 3.1144 C 0 0 0 0 0 0 1.1715 8.3306 2.6962 C 0 0 0 0 0 0 0.3267 8.4932 1.5818 C 0 0 0 0 0 0 0.3160 9.7128 0.8779 C 0 0 0 0 0 0 11.9780 9.3465 -0.1855 H 0 0 0 0 0 0 12.0362 10.9536 -0.9090 H 0 0 0 0 0 0 11.7569 10.7697 0.8324 H 0 0 0 0 0 0 9.9526 12.1944 -1.0983 H 0 0 0 0 0 0 9.6600 11.9990 0.6289 H 0 0 0 0 0 0 7.6094 10.6483 0.1130 H 0 0 0 0 0 0 7.8993 10.8627 -1.5983 H 0 0 0 0 0 0 7.6305 13.3588 -1.3254 H 0 0 0 0 0 0 7.3734 13.1151 0.3919 H 0 0 0 0 0 0 5.6184 11.8114 -1.6271 H 0 0 0 0 0 0 3.5900 10.2873 0.0507 H 0 0 0 0 0 0 3.1979 8.7595 -1.0119 H 0 0 0 0 0 0 1.7727 7.3695 -0.4871 H 0 0 0 0 0 0 1.6942 5.0454 0.3208 H 0 0 0 0 0 0 2.1660 2.6499 -0.0124 H 0 0 0 0 0 0 3.0596 0.8176 -1.4257 H 0 0 0 0 0 0 4.0453 1.3243 -3.6534 H 0 0 0 0 0 0 4.1408 3.6646 -4.4709 H 0 0 0 0 0 0 3.6841 6.0531 -4.1325 H 0 0 0 0 0 0 0.3326 12.7267 0.8716 H 0 0 0 0 0 0 0.8841 11.8934 -0.5521 H 0 0 0 0 0 0 2.6027 11.4295 2.7583 H 0 0 0 0 0 0 2.6306 9.2750 3.9808 H 0 0 0 0 0 0 1.1759 7.3970 3.2407 H 0 0 0 0 0 0 -0.3183 7.6837 1.2701 H 0 0 0 0 0 0 -0.3374 9.8303 0.0243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 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 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC03306811 > -4.44066 > 0.000105959 > 1 $$$$ ZINC03309481 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 0.7867 1.3707 0.4766 C 0 0 0 0 0 0 -0.4803 0.9904 -0.0058 C 0 0 0 0 0 0 -1.5273 1.9309 -0.0563 C 0 0 0 0 0 0 -1.3102 3.2576 0.3736 C 0 0 0 0 0 0 -0.0403 3.6331 0.8606 C 0 0 0 0 0 0 1.0059 2.6921 0.9104 C 0 0 0 0 0 0 -2.4341 4.2784 0.3044 C 0 0 0 0 0 0 -2.8854 4.6289 -1.1373 C 0 0 1 0 0 0 -3.2258 3.6980 -1.5947 H 0 0 0 0 0 0 -4.0919 5.5803 -1.1312 C 0 0 0 0 0 0 -3.9363 6.7683 -1.4062 O 0 0 0 0 0 0 -5.2742 5.0249 -0.8125 N 0 0 0 0 0 0 -6.5560 5.6320 -0.7166 C 0 0 0 0 0 0 -7.5416 4.9422 0.0246 C 0 0 0 0 0 0 -8.8419 5.4705 0.1510 C 0 0 0 0 0 0 -9.1631 6.6919 -0.4708 C 0 0 0 0 0 0 -8.1969 7.3819 -1.2261 C 0 0 0 0 0 0 -6.8967 6.8530 -1.3519 C 0 0 0 0 0 0 -10.8213 7.3550 -0.3245 S 0 0 0 0 0 0 -11.3988 6.8314 0.9271 O 0 0 0 0 0 0 -10.7355 8.8103 -0.5134 O 0 0 0 0 0 0 -11.5875 6.6771 -1.6446 N 0 0 0 0 0 0 -12.8554 6.4270 -1.6190 C 0 0 0 0 0 0 -13.4698 5.8239 -2.8855 C 0 0 0 0 0 0 -14.8918 6.2737 -3.2844 C 0 0 0 0 0 0 -15.9833 5.7976 -2.3117 C 0 0 0 0 0 0 -16.1645 6.6950 -1.0768 C 0 0 0 0 0 0 -14.9040 7.4548 -0.6387 C 0 0 0 0 0 0 -13.7276 6.6058 -0.5505 N 0 0 0 0 0 0 -1.8048 5.1878 -1.9788 N 0 0 0 0 0 0 -0.8723 6.1071 -1.6062 C 0 0 0 0 0 0 -0.6763 6.6111 -0.5002 O 0 0 0 0 0 0 -0.0818 6.4230 -2.8213 C 0 0 0 0 0 0 1.0122 7.2868 -2.9950 C 0 0 0 0 0 0 1.5568 7.3766 -4.2993 C 0 0 0 0 0 0 1.0081 6.6213 -5.3708 C 0 0 0 0 0 0 -0.0967 5.7605 -5.1603 C 0 0 0 0 0 0 -0.6104 5.6954 -3.8545 C 0 0 0 0 0 0 -1.7408 4.9107 -3.3043 C 0 0 0 0 0 0 -2.4646 4.1578 -3.9576 O 0 0 0 0 0 0 1.5901 0.6492 0.5153 H 0 0 0 0 0 0 -0.6482 -0.0241 -0.3376 H 0 0 0 0 0 0 -2.4938 1.6262 -0.4299 H 0 0 0 0 0 0 0.1398 4.6463 1.1933 H 0 0 0 0 0 0 1.9773 2.9855 1.2818 H 0 0 0 0 0 0 -3.2752 3.8545 0.8544 H 0 0 0 0 0 0 -2.1668 5.1728 0.8686 H 0 0 0 0 0 0 -5.2368 4.0497 -0.5642 H 0 0 0 0 0 0 -7.3106 4.0049 0.5096 H 0 0 0 0 0 0 -9.5966 4.9476 0.7202 H 0 0 0 0 0 0 -8.4601 8.3124 -1.7082 H 0 0 0 0 0 0 -6.1823 7.4001 -1.9489 H 0 0 0 0 0 0 -12.8068 6.0442 -3.7240 H 0 0 0 0 0 0 -13.4507 4.7385 -2.7834 H 0 0 0 0 0 0 -14.9357 7.3533 -3.4328 H 0 0 0 0 0 0 -15.1052 5.8406 -4.2622 H 0 0 0 0 0 0 -16.9378 5.7331 -2.8357 H 0 0 0 0 0 0 -15.7575 4.7793 -1.9923 H 0 0 0 0 0 0 -16.9462 7.4285 -1.2789 H 0 0 0 0 0 0 -16.5372 6.0881 -0.2506 H 0 0 0 0 0 0 -14.7018 8.2789 -1.3254 H 0 0 0 0 0 0 -15.0755 7.9170 0.3342 H 0 0 0 0 0 0 -13.2727 6.7283 0.3520 H 0 0 0 0 0 0 1.4127 7.8548 -2.1668 H 0 0 0 0 0 0 2.3987 8.0291 -4.4820 H 0 0 0 0 0 0 1.4380 6.7061 -6.3587 H 0 0 0 0 0 0 -0.5301 5.1792 -5.9622 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 52 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 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 63 1 0 0 0 30 39 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC03309481 > 8_S_30_10_7_9 > 22.2694 > 5.84798e-05 > 1 > 8_S_30_10_7_9 $$$$ ZINC03310165 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.7268 1.9013 4.0167 C 0 0 0 0 0 0 -1.1783 0.8295 3.2649 O 0 0 0 0 0 0 0.1950 0.7271 3.1795 C 0 0 0 0 0 0 1.0889 1.4684 3.9919 C 0 0 0 0 0 0 2.4817 1.3196 3.8439 C 0 0 0 0 0 0 2.9989 0.4289 2.8856 C 0 0 0 0 0 0 2.1207 -0.3136 2.0758 C 0 0 0 0 0 0 0.7261 -0.1669 2.2194 C 0 0 0 0 0 0 -0.0990 -0.8766 1.4277 N 0 0 0 0 0 0 -0.7135 -2.0817 1.9683 C 0 0 0 0 0 0 0.1382 -3.3120 1.7312 C 0 0 0 0 0 0 0.5931 -4.1212 2.6997 C 0 0 0 0 0 0 -0.3779 -0.4957 -0.2420 S 0 0 0 0 0 0 -1.7622 -0.8943 -0.5396 O 0 0 0 0 0 0 0.7571 -1.0830 -0.9714 O 0 0 0 0 0 0 -0.2635 1.2929 -0.2863 C 0 0 0 0 0 0 0.8924 1.9085 -0.8033 C 0 0 0 0 0 0 0.9887 3.3136 -0.8095 C 0 0 0 0 0 0 -0.0684 4.0950 -0.2991 C 0 0 0 0 0 0 -1.2357 3.4780 0.2155 C 0 0 0 0 0 0 -1.3214 2.0679 0.2246 C 0 0 0 0 0 0 -2.3574 4.2924 0.7918 C 0 0 0 0 0 0 -3.0197 3.8580 1.7322 O 0 0 0 0 0 0 -2.5643 5.4664 0.1745 N 0 0 0 0 0 0 -3.4917 6.4329 0.4176 C 0 0 0 0 0 0 -3.4518 7.7312 -0.0635 C 0 0 0 0 0 0 -4.6239 8.4978 0.2808 C 0 0 0 0 0 0 -5.5009 7.7886 1.0606 C 0 0 0 0 0 0 -4.9398 6.1782 1.3723 S 0 0 0 0 0 0 -6.8100 8.2788 1.5872 C 0 0 0 0 0 0 -6.9528 9.8031 1.4438 C 0 0 0 0 0 0 -6.4209 10.2902 0.0834 C 0 0 0 0 0 0 -4.9385 9.9189 -0.1266 C 0 0 0 0 0 0 -2.3029 8.2343 -0.8881 C 0 0 0 0 0 0 -1.6489 7.5187 -1.6413 O 0 0 0 0 0 0 -1.9452 9.4946 -0.6778 N 0 0 0 0 0 0 -1.5426 1.7726 5.0837 H 0 0 0 0 0 0 -1.3275 2.8637 3.6939 H 0 0 0 0 0 0 -2.8064 1.9283 3.8682 H 0 0 0 0 0 0 0.7274 2.1571 4.7395 H 0 0 0 0 0 0 3.1540 1.8894 4.4690 H 0 0 0 0 0 0 4.0668 0.3122 2.7711 H 0 0 0 0 0 0 2.5147 -0.9991 1.3386 H 0 0 0 0 0 0 -0.9029 -1.9578 3.0357 H 0 0 0 0 0 0 -1.6906 -2.2436 1.5133 H 0 0 0 0 0 0 0.3775 -3.5285 0.6988 H 0 0 0 0 0 0 1.1961 -4.9853 2.4623 H 0 0 0 0 0 0 0.3721 -3.9322 3.7400 H 0 0 0 0 0 0 1.6985 1.2979 -1.1838 H 0 0 0 0 0 0 1.8763 3.7909 -1.1995 H 0 0 0 0 0 0 0.0341 5.1715 -0.2979 H 0 0 0 0 0 0 -2.1892 1.5690 0.6346 H 0 0 0 0 0 0 -1.9266 5.6718 -0.5837 H 0 0 0 0 0 0 -7.6126 7.7870 1.0362 H 0 0 0 0 0 0 -6.9316 7.9863 2.6309 H 0 0 0 0 0 0 -7.9923 10.0998 1.5877 H 0 0 0 0 0 0 -6.3812 10.2903 2.2350 H 0 0 0 0 0 0 -7.0172 9.8275 -0.7045 H 0 0 0 0 0 0 -6.5583 11.3668 -0.0217 H 0 0 0 0 0 0 -4.6771 10.0885 -1.1719 H 0 0 0 0 0 0 -4.3291 10.6058 0.4608 H 0 0 0 0 0 0 -2.4391 10.0422 0.0064 H 0 0 0 0 0 0 -1.1521 9.8552 -1.1827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 47 1 0 0 0 12 48 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 27 33 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 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 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03310165 > -8.62744 > 0.000107712 > 1 $$$$ ZINC03311491 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.2310 5.6918 0.8346 C 0 0 0 0 0 0 0.8964 4.3337 0.2333 C 0 0 0 0 0 0 0.2747 4.2815 -0.8240 O 0 0 0 0 0 0 1.3364 3.2642 0.9184 N 0 0 0 0 0 0 1.1780 1.8842 0.6172 C 0 0 0 0 0 0 0.1385 1.3793 -0.2041 C 0 0 0 0 0 0 0.0318 -0.0049 -0.4455 C 0 0 0 0 0 0 0.9582 -0.8883 0.1372 C 0 0 0 0 0 0 1.9850 -0.4016 0.9678 C 0 0 0 0 0 0 2.0904 0.9825 1.2096 C 0 0 0 0 0 0 0.8266 -2.6457 -0.1926 S 0 0 0 0 0 0 1.8051 -3.3906 0.6130 O 0 0 0 0 0 0 -0.5926 -3.0280 -0.2078 O 0 0 0 0 0 0 1.3271 -2.8275 -1.8234 N 0 0 0 0 0 0 2.4152 -2.3650 -2.4597 C 0 0 0 0 0 0 2.6678 -2.7823 -3.7919 C 0 0 0 0 0 0 3.7771 -2.3945 -4.4552 N 0 0 0 0 0 0 4.6301 -1.5633 -3.8110 C 0 0 0 0 0 0 5.8007 -1.1196 -4.4589 C 0 0 0 0 0 0 6.7004 -0.2473 -3.8167 C 0 0 0 0 0 0 6.4330 0.1932 -2.5081 C 0 0 0 0 0 0 5.2680 -0.2426 -1.8481 C 0 0 0 0 0 0 4.3600 -1.1173 -2.4785 C 0 0 0 0 0 0 3.2513 -1.5233 -1.8159 N 0 0 0 0 0 0 1.7926 -3.5686 -4.4511 N 0 0 0 0 0 0 1.9639 -4.0789 -5.8050 C 0 0 0 0 0 0 0.8135 -5.0051 -6.2207 C 0 0 0 0 0 0 0.9950 -5.5322 -7.6306 C 0 0 0 0 0 0 0.4672 -4.8226 -8.7282 C 0 0 0 0 0 0 0.6388 -5.3098 -10.0388 C 0 0 0 0 0 0 1.3441 -6.5173 -10.2692 C 0 0 0 0 0 0 1.8688 -7.2176 -9.1650 C 0 0 0 0 0 0 1.6986 -6.7325 -7.8543 C 0 0 0 0 0 0 1.5589 -7.0660 -11.5146 O 0 0 0 0 0 0 1.0420 -6.3811 -12.6458 C 0 0 0 0 0 0 2.3102 5.8378 0.8755 H 0 0 0 0 0 0 0.8039 6.4902 0.2266 H 0 0 0 0 0 0 0.8223 5.7780 1.8413 H 0 0 0 0 0 0 1.8970 3.4734 1.7284 H 0 0 0 0 0 0 -0.5924 2.0346 -0.6546 H 0 0 0 0 0 0 -0.7553 -0.3960 -1.0732 H 0 0 0 0 0 0 2.6894 -1.0951 1.4038 H 0 0 0 0 0 0 2.8859 1.3419 1.8458 H 0 0 0 0 0 0 0.9182 -3.6294 -2.2663 H 0 0 0 0 0 0 6.0009 -1.4585 -5.4643 H 0 0 0 0 0 0 7.5939 0.0832 -4.3297 H 0 0 0 0 0 0 7.1209 0.8636 -2.0105 H 0 0 0 0 0 0 5.0598 0.0915 -0.8431 H 0 0 0 0 0 0 0.8543 -3.5936 -4.0858 H 0 0 0 0 0 0 2.0347 -3.2380 -6.4971 H 0 0 0 0 0 0 2.9123 -4.6157 -5.8672 H 0 0 0 0 0 0 0.7430 -5.8505 -5.5346 H 0 0 0 0 0 0 -0.1396 -4.4779 -6.1621 H 0 0 0 0 0 0 -0.0704 -3.8989 -8.5707 H 0 0 0 0 0 0 0.2197 -4.7367 -10.8511 H 0 0 0 0 0 0 2.4094 -8.1382 -9.3289 H 0 0 0 0 0 0 2.1130 -7.2857 -7.0239 H 0 0 0 0 0 0 1.2931 -6.9375 -13.5487 H 0 0 0 0 0 0 -0.0448 -6.3000 -12.6003 H 0 0 0 0 0 0 1.4762 -5.3850 -12.7412 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 3 2 0 0 0 2 4 1 0 0 0 4 5 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 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 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 44 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 45 1 0 0 0 20 21 1 0 0 0 20 46 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 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 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 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03311491 > -13.2231 > 8.61488e-05 > 1 $$$$ ZINC03312848 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -7.0101 -10.2868 4.5847 C 0 0 0 0 0 0 -5.5542 -10.0070 4.2080 C 0 0 0 0 0 0 -5.3437 -8.6033 4.2514 O 0 0 0 0 0 0 -4.0901 -8.1197 3.9465 C 0 0 0 0 0 0 -3.9148 -6.7241 4.0025 C 0 0 0 0 0 0 -2.6680 -6.1399 3.7071 C 0 0 0 0 0 0 -1.5635 -6.9436 3.3470 C 0 0 0 0 0 0 -1.7367 -8.3471 3.2898 C 0 0 0 0 0 0 -2.9854 -8.9295 3.5861 C 0 0 0 0 0 0 -0.2571 -6.2909 3.0407 C 0 0 0 0 0 0 -0.0874 -5.0714 3.0874 O 0 0 0 0 0 0 0.9117 -7.1985 2.6523 C 0 0 0 0 0 0 2.2151 -6.4294 2.3568 C 0 0 0 0 0 0 3.3679 -7.3584 1.9870 C 0 0 0 0 0 0 3.1752 -8.5697 1.9070 O 0 0 0 0 0 0 4.5516 -6.7558 1.7817 N 0 0 0 0 0 0 5.8077 -7.3221 1.4287 C 0 0 0 0 0 0 6.9493 -6.5069 1.5995 C 0 0 0 0 0 0 8.2294 -6.9861 1.2573 C 0 0 0 0 0 0 8.3705 -8.2849 0.7343 C 0 0 0 0 0 0 7.2438 -9.1064 0.5517 C 0 0 0 0 0 0 5.9639 -8.6263 0.8938 C 0 0 0 0 0 0 9.9894 -8.8944 0.2659 S 0 0 0 0 0 0 11.0278 -7.9454 0.6935 O 0 0 0 0 0 0 10.0777 -10.3272 0.5792 O 0 0 0 0 0 0 9.9610 -8.8298 -1.4562 N 0 0 0 0 0 0 9.5738 -7.8283 -2.2652 C 0 0 0 0 0 0 9.0401 -8.1393 -3.5321 C 0 0 0 0 0 0 8.6150 -7.1147 -4.4001 C 0 0 0 0 0 0 8.7254 -5.7562 -4.0144 C 0 0 0 0 0 0 9.2723 -5.4528 -2.7529 C 0 0 0 0 0 0 9.6972 -6.4756 -1.8846 C 0 0 0 0 0 0 8.3336 -4.6922 -4.7959 O 0 0 0 0 0 0 7.8007 -4.9661 -6.0835 C 0 0 0 0 0 0 -7.6930 -9.7969 3.8903 H 0 0 0 0 0 0 -7.2206 -11.3560 4.5653 H 0 0 0 0 0 0 -7.2306 -9.9187 5.5868 H 0 0 0 0 0 0 -5.3541 -10.3915 3.2067 H 0 0 0 0 0 0 -4.8900 -10.5138 4.9098 H 0 0 0 0 0 0 -4.7492 -6.0949 4.2762 H 0 0 0 0 0 0 -2.5645 -5.0647 3.7590 H 0 0 0 0 0 0 -0.9217 -9.0023 3.0198 H 0 0 0 0 0 0 -3.0694 -10.0038 3.5292 H 0 0 0 0 0 0 1.0825 -7.9075 3.4627 H 0 0 0 0 0 0 0.6229 -7.7779 1.7752 H 0 0 0 0 0 0 2.0549 -5.7287 1.5362 H 0 0 0 0 0 0 2.5044 -5.8425 3.2297 H 0 0 0 0 0 0 4.5540 -5.7609 1.9413 H 0 0 0 0 0 0 6.8573 -5.5073 1.9991 H 0 0 0 0 0 0 9.1035 -6.3654 1.3909 H 0 0 0 0 0 0 7.3683 -10.1001 0.1469 H 0 0 0 0 0 0 5.1188 -9.2775 0.7286 H 0 0 0 0 0 0 10.0323 -9.7437 -1.8715 H 0 0 0 0 0 0 8.9427 -9.1671 -3.8499 H 0 0 0 0 0 0 8.2070 -7.3985 -5.3577 H 0 0 0 0 0 0 9.3730 -4.4205 -2.4515 H 0 0 0 0 0 0 10.1301 -6.2039 -0.9335 H 0 0 0 0 0 0 8.5253 -5.4840 -6.7131 H 0 0 0 0 0 0 6.8873 -5.5589 -6.0190 H 0 0 0 0 0 0 7.5492 -4.0267 -6.5757 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 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 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 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 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC03312848 > -18.7302 > 0.000137462 > 1 $$$$ ZINC03313351 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 2.2331 10.1627 -3.8691 C 0 0 0 0 0 0 1.4146 10.4242 -2.5937 C 0 0 1 0 0 0 0.6214 11.1251 -2.8569 H 0 0 0 0 0 0 0.7120 9.1339 -2.1231 C 0 0 0 0 0 0 -0.0192 8.5382 -2.9119 O 0 0 0 0 0 0 0.9387 8.7112 -0.8660 N 0 0 0 0 0 0 0.2582 7.6813 -0.1738 C 0 0 0 0 0 0 -0.0855 7.9049 1.1744 C 0 0 0 0 0 0 -0.7375 6.9027 1.9167 C 0 0 0 0 0 0 -1.0359 5.6555 1.3286 C 0 0 0 0 0 0 -0.6918 5.4335 -0.0262 C 0 0 0 0 0 0 -0.0446 6.4380 -0.7707 C 0 0 0 0 0 0 -1.7141 4.6974 2.1292 N 0 0 0 0 0 0 -1.7419 3.3604 1.9970 C 0 0 0 0 0 0 -1.1266 2.7277 1.1433 O 0 0 0 0 0 0 -2.5863 2.6090 3.0169 C 0 0 0 0 0 0 2.4611 11.2452 -1.3411 S 0 0 0 0 0 0 1.2326 11.8229 -0.0994 C 0 0 0 0 0 0 -0.0475 11.8510 -0.3215 N 0 0 0 0 0 0 -0.9130 12.2867 0.6835 C 0 0 0 0 0 0 -2.3004 12.3090 0.4358 C 0 0 0 0 0 0 -3.1922 12.7465 1.4342 C 0 0 0 0 0 0 -2.7007 13.1637 2.6861 C 0 0 0 0 0 0 -1.3154 13.1409 2.9395 C 0 0 0 0 0 0 -0.4217 12.7016 1.9383 C 0 0 0 0 0 0 1.0591 12.6500 2.1750 C 0 0 0 0 0 0 1.5126 12.9992 3.2699 O 0 0 0 0 0 0 1.8242 12.2097 1.1375 N 0 0 0 0 0 0 3.2219 12.0446 1.3832 C 0 0 0 0 0 0 4.0701 13.1746 1.3714 C 0 0 0 0 0 0 5.4502 13.0475 1.6111 C 0 0 0 0 0 0 5.9794 11.7608 1.8679 C 0 0 0 0 0 0 5.1396 10.6307 1.8826 C 0 0 0 0 0 0 3.7495 10.7563 1.6409 C 0 0 0 0 0 0 2.8738 9.6881 1.6214 O 0 0 0 0 0 0 3.3852 8.4043 1.9588 C 0 0 0 0 0 0 6.1985 14.2032 1.5749 O 0 0 0 0 0 0 7.5862 14.1130 1.8617 C 0 0 0 0 0 0 1.6160 9.7259 -4.6559 H 0 0 0 0 0 0 2.6527 11.0889 -4.2616 H 0 0 0 0 0 0 3.0579 9.4762 -3.6759 H 0 0 0 0 0 0 1.5447 9.2931 -0.3076 H 0 0 0 0 0 0 0.1387 8.8508 1.6470 H 0 0 0 0 0 0 -0.9986 7.1016 2.9457 H 0 0 0 0 0 0 -0.9228 4.5003 -0.5184 H 0 0 0 0 0 0 0.2137 6.2426 -1.8017 H 0 0 0 0 0 0 -2.2017 5.0642 2.9300 H 0 0 0 0 0 0 -2.1949 2.7578 4.0230 H 0 0 0 0 0 0 -3.6212 2.9494 2.9843 H 0 0 0 0 0 0 -2.5749 1.5397 2.8031 H 0 0 0 0 0 0 -2.6853 11.9899 -0.5226 H 0 0 0 0 0 0 -4.2544 12.7623 1.2377 H 0 0 0 0 0 0 -3.3849 13.5005 3.4519 H 0 0 0 0 0 0 -0.9387 13.4591 3.9019 H 0 0 0 0 0 0 3.6615 14.1568 1.1826 H 0 0 0 0 0 0 7.0312 11.6119 2.0568 H 0 0 0 0 0 0 5.5957 9.6733 2.0801 H 0 0 0 0 0 0 2.5793 7.6719 1.9544 H 0 0 0 0 0 0 4.1306 8.0715 1.2353 H 0 0 0 0 0 0 3.8225 8.3988 2.9582 H 0 0 0 0 0 0 7.7616 13.7209 2.8644 H 0 0 0 0 0 0 8.1040 13.4884 1.1325 H 0 0 0 0 0 0 8.0283 15.1082 1.8155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 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 13 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 16 50 1 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 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 37 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03313351 > 2_S_17_4_1_3 > 11.0422 > 7.48649e-05 > 1 > 2_S_17_4_1_3 $$$$ ZINC03313353 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -5.9227 6.3227 3.7148 C 0 0 0 0 0 0 -5.9627 5.7925 2.2705 C 0 0 2 0 0 0 -6.9132 5.2820 2.1135 H 0 0 0 0 0 0 -4.8983 4.7025 2.0590 C 0 0 0 0 0 0 -4.8943 3.7261 2.8056 O 0 0 0 0 0 0 -4.0316 4.8814 1.0449 N 0 0 0 0 0 0 -2.9574 4.0656 0.5976 C 0 0 0 0 0 0 -2.3955 4.3800 -0.6568 C 0 0 0 0 0 0 -1.3185 3.6334 -1.1705 C 0 0 0 0 0 0 -0.7727 2.5604 -0.4273 C 0 0 0 0 0 0 -1.3369 2.2437 0.8257 C 0 0 0 0 0 0 -2.4139 2.9906 1.3398 C 0 0 0 0 0 0 0.3016 1.7480 -0.8832 N 0 0 0 0 0 0 1.2087 1.9962 -1.8437 C 0 0 0 0 0 0 1.2699 3.0292 -2.5046 O 0 0 0 0 0 0 2.2331 0.8965 -2.0872 C 0 0 0 0 0 0 -5.8519 7.1697 1.0731 S 0 0 0 0 0 0 -7.5935 7.7353 0.9290 C 0 0 0 0 0 0 -8.5762 7.2276 1.6129 N 0 0 0 0 0 0 -9.8709 7.7187 1.4283 C 0 0 0 0 0 0 -10.9310 7.1651 2.1746 C 0 0 0 0 0 0 -12.2449 7.6430 2.0040 C 0 0 0 0 0 0 -12.5058 8.6779 1.0854 C 0 0 0 0 0 0 -11.4506 9.2349 0.3371 C 0 0 0 0 0 0 -10.1334 8.7554 0.5086 C 0 0 0 0 0 0 -8.9835 9.3242 -0.2701 C 0 0 0 0 0 0 -9.1886 10.2242 -1.0919 O 0 0 0 0 0 0 -7.7599 8.7807 -0.0242 N 0 0 0 0 0 0 -6.6451 9.3441 -0.7143 C 0 0 0 0 0 0 -6.2866 8.8546 -1.9898 C 0 0 0 0 0 0 -5.1808 9.3829 -2.6806 C 0 0 0 0 0 0 -4.4350 10.4236 -2.0768 C 0 0 0 0 0 0 -4.7923 10.9181 -0.8072 C 0 0 0 0 0 0 -5.9015 10.3824 -0.1093 C 0 0 0 0 0 0 -6.2997 10.7992 1.1435 O 0 0 0 0 0 0 -5.6452 11.9205 1.7174 C 0 0 0 0 0 0 -4.8964 8.8355 -3.9119 O 0 0 0 0 0 0 -3.8170 9.3821 -4.6554 C 0 0 0 0 0 0 -6.7418 7.0168 3.9022 H 0 0 0 0 0 0 -6.0148 5.5121 4.4391 H 0 0 0 0 0 0 -4.9877 6.8452 3.9190 H 0 0 0 0 0 0 -4.1964 5.7192 0.5072 H 0 0 0 0 0 0 -2.7877 5.1955 -1.2469 H 0 0 0 0 0 0 -0.9325 3.9002 -2.1428 H 0 0 0 0 0 0 -0.9446 1.4282 1.4150 H 0 0 0 0 0 0 -2.7987 2.7198 2.3110 H 0 0 0 0 0 0 0.4281 0.8807 -0.3876 H 0 0 0 0 0 0 1.7389 -0.0351 -2.3623 H 0 0 0 0 0 0 2.9036 1.1770 -2.9002 H 0 0 0 0 0 0 2.8351 0.7289 -1.1943 H 0 0 0 0 0 0 -10.7391 6.3706 2.8816 H 0 0 0 0 0 0 -13.0530 7.2147 2.5790 H 0 0 0 0 0 0 -13.5136 9.0451 0.9542 H 0 0 0 0 0 0 -11.6508 10.0300 -0.3678 H 0 0 0 0 0 0 -6.8636 8.0653 -2.4493 H 0 0 0 0 0 0 -3.5800 10.8620 -2.5677 H 0 0 0 0 0 0 -4.1916 11.7098 -0.3877 H 0 0 0 0 0 0 -6.1131 12.1594 2.6723 H 0 0 0 0 0 0 -4.5922 11.7112 1.9098 H 0 0 0 0 0 0 -5.7296 12.8016 1.0796 H 0 0 0 0 0 0 -3.9756 10.4398 -4.8701 H 0 0 0 0 0 0 -2.8684 9.2569 -4.1316 H 0 0 0 0 0 0 -3.7372 8.8611 -5.6094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 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 13 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 16 50 1 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 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 37 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03313353 > 2_R_17_4_1_3 > 14.7418 > 0.000100381 > 1 > 2_R_17_4_1_3 $$$$ ZINC03318439 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.8000 10.3865 -8.6449 C 0 0 0 0 0 0 -0.6621 10.7193 -7.1519 C 0 0 0 0 0 0 -1.9032 10.2887 -6.3561 C 0 0 0 0 0 0 0.6109 10.1262 -6.5636 C 0 0 0 0 0 0 1.6136 10.9731 -6.0482 C 0 0 0 0 0 0 2.7943 10.4342 -5.5020 C 0 0 0 0 0 0 2.9880 9.0325 -5.4588 C 0 0 0 0 0 0 1.9855 8.1889 -5.9825 C 0 0 0 0 0 0 0.8058 8.7296 -6.5282 C 0 0 0 0 0 0 4.1513 8.4043 -4.9362 N 0 0 0 0 0 0 5.1661 8.9111 -4.2122 C 0 0 0 0 0 0 5.2640 10.0852 -3.8649 O 0 0 0 0 0 0 6.2635 7.9224 -3.8145 C 0 0 0 0 0 0 5.7155 6.6104 -3.7244 O 0 0 0 0 0 0 6.5225 5.5731 -3.4517 C 0 0 0 0 0 0 7.7400 5.6797 -3.3072 O 0 0 0 0 0 0 5.7882 4.2781 -3.3590 C 0 0 0 0 0 0 6.5201 3.0787 -3.2125 C 0 0 0 0 0 0 5.8586 1.8390 -3.1204 C 0 0 0 0 0 0 4.4495 1.7768 -3.1607 C 0 0 0 0 0 0 3.7139 2.9691 -3.3176 C 0 0 0 0 0 0 4.3750 4.2097 -3.4126 C 0 0 0 0 0 0 3.7877 0.6106 -3.0616 N 0 0 0 0 0 0 4.2423 -0.8410 -2.2508 S 0 0 0 0 0 0 5.3908 -1.3803 -2.9930 O 0 0 0 0 0 0 2.9878 -1.5944 -2.1173 O 0 0 0 0 0 0 4.7629 -0.2732 -0.6355 C 0 0 0 0 0 0 3.7903 0.1151 0.3055 C 0 0 0 0 0 0 4.1949 0.5832 1.5713 C 0 0 0 0 0 0 5.5649 0.6616 1.8922 C 0 0 0 0 0 0 6.5413 0.2863 0.9299 C 0 0 0 0 0 0 6.1341 -0.1956 -0.3280 C 0 0 0 0 0 0 7.8867 0.3775 1.2030 O 0 0 0 0 0 0 8.2057 1.1895 2.3277 C 0 0 0 0 0 0 7.2771 0.8313 3.4985 C 0 0 0 0 0 0 5.9285 1.1130 3.1396 O 0 0 0 0 0 0 -0.8892 9.3133 -8.8138 H 0 0 0 0 0 0 -1.6820 10.8627 -9.0737 H 0 0 0 0 0 0 0.0677 10.7390 -9.2035 H 0 0 0 0 0 0 -0.5903 11.8051 -7.0708 H 0 0 0 0 0 0 -1.8100 10.5725 -5.3072 H 0 0 0 0 0 0 -2.8039 10.7635 -6.7458 H 0 0 0 0 0 0 -2.0551 9.2100 -6.3954 H 0 0 0 0 0 0 1.4867 12.0457 -6.0688 H 0 0 0 0 0 0 3.5365 11.1228 -5.1283 H 0 0 0 0 0 0 2.1079 7.1160 -5.9695 H 0 0 0 0 0 0 0.0492 8.0665 -6.9213 H 0 0 0 0 0 0 4.2213 7.4098 -5.0839 H 0 0 0 0 0 0 6.6909 8.2219 -2.8556 H 0 0 0 0 0 0 7.0574 7.9638 -4.5625 H 0 0 0 0 0 0 7.6007 3.1023 -3.1764 H 0 0 0 0 0 0 6.4512 0.9404 -3.0307 H 0 0 0 0 0 0 2.6343 2.9463 -3.3555 H 0 0 0 0 0 0 3.7798 5.1048 -3.5176 H 0 0 0 0 0 0 2.8097 0.6237 -3.2980 H 0 0 0 0 0 0 2.7429 0.0473 0.0500 H 0 0 0 0 0 0 3.4559 0.8768 2.3024 H 0 0 0 0 0 0 6.8684 -0.4934 -1.0616 H 0 0 0 0 0 0 9.2468 1.0194 2.6021 H 0 0 0 0 0 0 8.1087 2.2436 2.0636 H 0 0 0 0 0 0 7.3776 -0.2218 3.7654 H 0 0 0 0 0 0 7.5366 1.4148 4.3819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 36 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC03318439 > -21.181 > 8.23326e-05 > 1 $$$$ ZINC03320630 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.1351 -1.1662 -1.8129 C 0 0 0 0 0 0 0.4180 -2.3275 -0.8869 C 0 0 0 0 0 0 -0.5907 -3.2068 -0.4715 C 0 0 0 0 0 0 -0.1924 -4.2403 0.3872 C 0 0 0 0 0 0 1.0820 -4.3712 0.7899 N 0 0 0 0 0 0 1.9576 -3.4868 0.3301 C 0 0 0 0 0 0 1.6878 -2.4726 -0.4818 N 0 0 0 0 0 0 3.2359 -3.6691 0.7842 N 0 0 0 0 0 0 4.6626 -2.7580 0.4625 S 0 0 0 0 0 0 5.0837 -3.1039 -0.9047 O 0 0 0 0 0 0 5.5447 -3.0293 1.6086 O 0 0 0 0 0 0 4.1419 -1.0439 0.5341 C 0 0 0 0 0 0 3.8058 -0.4747 1.7762 C 0 0 0 0 0 0 3.3827 0.8681 1.8387 C 0 0 0 0 0 0 3.3063 1.6463 0.6571 C 0 0 0 0 0 0 3.6399 1.0606 -0.5840 C 0 0 0 0 0 0 4.0623 -0.2819 -0.6469 C 0 0 0 0 0 0 2.8733 2.9969 0.6377 N 0 0 0 0 0 0 2.9289 3.9189 1.6148 C 0 0 0 0 0 0 3.3291 3.7037 2.7560 O 0 0 0 0 0 0 2.4416 5.3206 1.2422 C 0 0 0 0 0 0 3.5114 6.1455 0.4862 C 0 0 0 0 0 0 3.8088 5.5531 -0.8906 C 0 0 0 0 0 0 5.0279 4.8782 -1.1216 C 0 0 0 0 0 0 5.2857 4.2834 -2.3716 C 0 0 0 0 0 0 4.3288 4.3633 -3.4010 C 0 0 0 0 0 0 3.1145 5.0406 -3.1804 C 0 0 0 0 0 0 2.8548 5.6327 -1.9293 C 0 0 0 0 0 0 3.1858 7.6362 0.3851 C 0 0 0 0 0 0 1.8542 8.1146 0.3622 C 0 0 0 0 0 0 1.5948 9.4955 0.2634 C 0 0 0 0 0 0 2.6612 10.4106 0.1836 C 0 0 0 0 0 0 3.9885 9.9432 0.2002 C 0 0 0 0 0 0 4.2480 8.5627 0.2993 C 0 0 0 0 0 0 -1.1800 -5.2571 0.9147 C 0 0 0 0 0 0 0.6862 -0.2815 -1.4924 H 0 0 0 0 0 0 0.4444 -1.4148 -2.8279 H 0 0 0 0 0 0 -0.9267 -0.9215 -1.8231 H 0 0 0 0 0 0 -1.6156 -3.0963 -0.7950 H 0 0 0 0 0 0 3.3448 -4.4671 1.3803 H 0 0 0 0 0 0 3.8722 -1.0744 2.6721 H 0 0 0 0 0 0 3.1178 1.2805 2.8013 H 0 0 0 0 0 0 3.5836 1.6365 -1.4968 H 0 0 0 0 0 0 4.3145 -0.7390 -1.5925 H 0 0 0 0 0 0 2.6296 3.3632 -0.2709 H 0 0 0 0 0 0 1.5166 5.2427 0.6717 H 0 0 0 0 0 0 2.1893 5.8291 2.1738 H 0 0 0 0 0 0 4.4278 6.0850 1.0773 H 0 0 0 0 0 0 5.7674 4.8013 -0.3367 H 0 0 0 0 0 0 6.2198 3.7667 -2.5406 H 0 0 0 0 0 0 4.5304 3.9122 -4.3622 H 0 0 0 0 0 0 2.3842 5.1116 -3.9737 H 0 0 0 0 0 0 1.9215 6.1540 -1.7713 H 0 0 0 0 0 0 1.0172 7.4357 0.4164 H 0 0 0 0 0 0 0.5758 9.8541 0.2479 H 0 0 0 0 0 0 2.4617 11.4697 0.1073 H 0 0 0 0 0 0 4.8088 10.6433 0.1348 H 0 0 0 0 0 0 5.2712 8.2150 0.3042 H 0 0 0 0 0 0 -1.6014 -4.9142 1.8593 H 0 0 0 0 0 0 -1.9938 -5.4114 0.2066 H 0 0 0 0 0 0 -0.6920 -6.2174 1.0845 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 39 1 0 0 0 4 5 1 0 0 0 4 35 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 40 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 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 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 29 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 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03320630 > -115.101 > 7.13608e-05 > 1 $$$$ ZINC03322858 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.2790 3.7118 0.2710 C 0 0 0 0 0 0 1.3832 2.1905 0.1154 C 0 0 0 0 0 0 0.0115 1.5034 0.1500 C 0 0 0 0 0 0 0.1174 -0.0235 -0.0175 C 0 0 0 0 0 0 -1.1998 -0.6772 0.0677 N 0 0 0 0 0 0 -1.9435 -0.7783 -1.1201 C 0 0 0 0 0 0 -1.6374 -1.6990 -2.0831 C 0 0 0 0 0 0 -2.3693 -1.7765 -3.2725 N 0 0 0 0 0 0 -3.4423 -0.8800 -3.5032 C 0 0 0 0 0 0 -4.1337 -0.8913 -4.5195 O 0 0 0 0 0 0 -3.7262 0.0435 -2.5139 N 0 0 0 0 0 0 -4.4909 0.6762 -2.6821 H 0 0 0 0 0 0 -3.0479 0.1732 -1.3130 C 0 0 0 0 0 0 -3.3848 1.0625 -0.5317 O 0 0 0 0 0 0 -2.0533 -2.6558 -4.3821 C 0 0 0 0 0 0 -1.4046 -1.9736 -5.5795 C 0 0 0 0 0 0 -1.8977 -2.2062 -6.8804 C 0 0 0 0 0 0 -1.2951 -1.5798 -7.9888 C 0 0 0 0 0 0 -0.1949 -0.7208 -7.8015 C 0 0 0 0 0 0 0.3025 -0.4879 -6.5049 C 0 0 0 0 0 0 -0.3003 -1.1134 -5.3965 C 0 0 0 0 0 0 -0.5819 -2.5877 -1.8906 N 0 0 0 0 0 0 -1.7184 -1.1993 1.2065 C 0 0 0 0 0 0 -2.7565 -1.8630 1.1992 O 0 0 0 0 0 0 -0.9811 -0.9781 2.5344 C 0 0 0 0 0 0 -1.9215 -1.4544 4.0202 S 0 0 0 0 0 0 -0.7509 -0.9720 5.2467 C 0 0 0 0 0 0 0.4961 -0.5432 4.9959 N 0 0 0 0 0 0 1.0843 -0.2904 6.2322 N 0 0 0 0 0 0 0.1445 -0.5873 7.1317 C 0 0 0 0 0 0 -0.9925 -1.0046 6.5679 N 0 0 0 0 0 0 -2.1666 -1.3944 7.2474 C 0 0 0 0 0 0 -3.3952 -0.7497 6.9846 C 0 0 0 0 0 0 -4.5582 -1.1353 7.6790 C 0 0 0 0 0 0 -4.4974 -2.1616 8.6416 C 0 0 0 0 0 0 -3.2728 -2.8032 8.9102 C 0 0 0 0 0 0 -2.1084 -2.4199 8.2163 C 0 0 0 0 0 0 2.2659 4.1747 0.2429 H 0 0 0 0 0 0 0.6837 4.1519 -0.5296 H 0 0 0 0 0 0 0.8146 3.9812 1.2203 H 0 0 0 0 0 0 2.0147 1.7922 0.9111 H 0 0 0 0 0 0 1.8877 1.9597 -0.8239 H 0 0 0 0 0 0 -0.6151 1.9157 -0.6424 H 0 0 0 0 0 0 -0.4905 1.7498 1.0860 H 0 0 0 0 0 0 0.5649 -0.2368 -0.9897 H 0 0 0 0 0 0 0.8187 -0.4376 0.7074 H 0 0 0 0 0 0 -1.4119 -3.4546 -4.0185 H 0 0 0 0 0 0 -2.9923 -3.1389 -4.6614 H 0 0 0 0 0 0 -2.7468 -2.8570 -7.0321 H 0 0 0 0 0 0 -1.6803 -1.7557 -8.9827 H 0 0 0 0 0 0 0.2653 -0.2392 -8.6521 H 0 0 0 0 0 0 1.1458 0.1717 -6.3605 H 0 0 0 0 0 0 0.0869 -0.9316 -4.4043 H 0 0 0 0 0 0 -0.2153 -2.7179 -0.9584 H 0 0 0 0 0 0 -0.4632 -3.3835 -2.4992 H 0 0 0 0 0 0 -0.0550 -1.5524 2.5188 H 0 0 0 0 0 0 -0.7196 0.0748 2.6299 H 0 0 0 0 0 0 0.2903 -0.4945 8.1983 H 0 0 0 0 0 0 -3.4532 0.0383 6.2469 H 0 0 0 0 0 0 -5.4980 -0.6445 7.4702 H 0 0 0 0 0 0 -5.3914 -2.4581 9.1718 H 0 0 0 0 0 0 -3.2277 -3.5923 9.6470 H 0 0 0 0 0 0 -1.1754 -2.9231 8.4261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 13 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 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 47 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC03322858 > 13.4761 > 5.93528e-05 > 1 $$$$ ZINC03323933 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.9362 4.5045 1.7953 C 0 0 0 0 0 0 -0.4366 4.2309 1.5986 C 0 0 1 0 0 0 0.0505 5.1802 1.3708 H 0 0 0 0 0 0 0.2008 3.6892 2.8804 C 0 0 0 0 0 0 0.6467 2.5445 2.9341 O 0 0 0 0 0 0 0.2072 4.5813 3.8872 O 0 0 0 0 0 0 0.9159 4.2970 5.0963 C 0 0 0 0 0 0 2.4057 4.6263 4.9262 C 0 0 0 0 0 0 3.2563 3.9537 5.5037 O 0 0 0 0 0 0 2.6731 5.6859 4.1467 N 0 0 0 0 0 0 3.9140 6.1710 3.6686 C 0 0 0 0 0 0 5.1523 5.9244 4.3034 C 0 0 0 0 0 0 6.3199 6.4308 3.7156 C 0 0 0 0 0 0 6.3120 7.1971 2.5166 C 0 0 0 0 0 0 5.0572 7.4479 1.9167 C 0 0 0 0 0 0 3.8585 6.9409 2.4833 C 0 0 0 0 0 0 2.6062 7.1328 1.9322 O 0 0 0 0 0 0 2.5210 7.7233 0.6418 C 0 0 0 0 0 0 7.7040 7.5214 2.2406 C 0 0 0 0 0 0 8.4236 8.2303 1.2506 C 0 0 0 0 0 0 9.8303 8.3351 1.3167 C 0 0 0 0 0 0 10.5468 7.7339 2.3735 C 0 0 0 0 0 0 9.8584 7.0216 3.3743 C 0 0 0 0 0 0 8.4597 6.9275 3.2925 C 0 0 0 0 0 0 7.6142 6.2779 4.1680 O 0 0 0 0 0 0 -0.2597 3.3264 0.4587 N 0 0 1 0 0 0 1.0972 3.5051 -0.5781 S 0 0 0 0 0 0 0.8829 2.5814 -1.6994 O 0 0 0 0 0 0 1.2798 4.9461 -0.8104 O 0 0 0 0 0 0 2.4696 2.8893 0.3965 C 0 0 0 0 0 0 3.4067 3.7905 0.9312 C 0 0 0 0 0 0 4.4612 3.3118 1.7326 C 0 0 0 0 0 0 4.5810 1.9264 2.0056 C 0 0 0 0 0 0 3.6509 1.0325 1.4348 C 0 0 0 0 0 0 2.5951 1.5076 0.6308 C 0 0 0 0 0 0 5.5688 1.3855 2.7965 O 0 0 0 0 0 0 6.2937 2.2686 3.6423 C 0 0 0 0 0 0 -2.3756 4.9252 0.8902 H 0 0 0 0 0 0 -2.4822 3.5916 2.0362 H 0 0 0 0 0 0 -2.1100 5.2184 2.6013 H 0 0 0 0 0 0 0.5129 4.9217 5.8933 H 0 0 0 0 0 0 0.7878 3.2604 5.4151 H 0 0 0 0 0 0 1.8681 6.1078 3.7058 H 0 0 0 0 0 0 5.2276 5.3539 5.2167 H 0 0 0 0 0 0 5.0467 8.0338 1.0112 H 0 0 0 0 0 0 1.4824 7.7146 0.3105 H 0 0 0 0 0 0 2.8545 8.7615 0.6566 H 0 0 0 0 0 0 3.1022 7.1675 -0.0954 H 0 0 0 0 0 0 7.8898 8.6953 0.4351 H 0 0 0 0 0 0 10.3631 8.8804 0.5508 H 0 0 0 0 0 0 11.6230 7.8193 2.4155 H 0 0 0 0 0 0 10.3910 6.5553 4.1900 H 0 0 0 0 0 0 -0.3638 2.3493 0.7301 H 0 0 0 0 0 0 3.3093 4.8448 0.7274 H 0 0 0 0 0 0 5.1663 4.0253 2.1292 H 0 0 0 0 0 0 3.7426 -0.0259 1.6303 H 0 0 0 0 0 0 1.8761 0.8239 0.2045 H 0 0 0 0 0 0 5.6251 2.8663 4.2640 H 0 0 0 0 0 0 6.9298 1.6873 4.3094 H 0 0 0 0 0 0 6.9406 2.9325 3.0676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 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 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 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 25 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 15 45 1 0 0 0 16 17 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 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 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 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC03323933 > 2_S_26_4_1_3 > -44.7262 > 0.000118715 > 1 > 2_S_26_4_1_3 > 26_S_27_2_53 $$$$ ZINC03323935 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 10.4322 1.3204 1.6876 C 0 0 0 0 0 0 9.0051 1.5264 1.1527 C 0 0 2 0 0 0 8.7905 2.5949 1.1890 H 0 0 0 0 0 0 7.9738 0.8098 2.0310 C 0 0 0 0 0 0 8.1801 -0.3163 2.4803 O 0 0 0 0 0 0 6.8442 1.5067 2.1590 O 0 0 0 0 0 0 5.7001 0.8882 2.7260 C 0 0 0 0 0 0 4.4960 1.7964 2.4883 C 0 0 0 0 0 0 3.9307 2.3017 3.4560 O 0 0 0 0 0 0 4.1460 2.0025 1.2048 N 0 0 0 0 0 0 3.1013 2.8112 0.6688 C 0 0 0 0 0 0 2.0215 3.3079 1.4390 C 0 0 0 0 0 0 1.0435 4.0946 0.8141 C 0 0 0 0 0 0 1.0785 4.4152 -0.5700 C 0 0 0 0 0 0 2.1557 3.8992 -1.3223 C 0 0 0 0 0 0 3.1610 3.0978 -0.7186 C 0 0 0 0 0 0 4.2260 2.5715 -1.4182 O 0 0 0 0 0 0 4.2834 2.7651 -2.8242 C 0 0 0 0 0 0 -0.0950 5.2393 -0.8215 C 0 0 0 0 0 0 -0.6806 5.8948 -1.9296 C 0 0 0 0 0 0 -1.8756 6.6329 -1.7832 C 0 0 0 0 0 0 -2.5100 6.7308 -0.5263 C 0 0 0 0 0 0 -1.9513 6.0888 0.5956 C 0 0 0 0 0 0 -0.7627 5.3594 0.4313 C 0 0 0 0 0 0 -0.0675 4.6663 1.4006 O 0 0 0 0 0 0 8.9558 1.0877 -0.2487 N 0 0 2 0 0 0 7.5927 1.4440 -1.2348 S 0 0 0 0 0 0 7.9040 0.9198 -2.5707 O 0 0 0 0 0 0 6.3875 0.9890 -0.5261 O 0 0 0 0 0 0 7.5971 3.2369 -1.3071 C 0 0 0 0 0 0 6.8310 3.9845 -0.3933 C 0 0 0 0 0 0 6.8233 5.3911 -0.4664 C 0 0 0 0 0 0 7.5895 6.0597 -1.4553 C 0 0 0 0 0 0 8.3574 5.2956 -2.3589 C 0 0 0 0 0 0 8.3638 3.8881 -2.2900 C 0 0 0 0 0 0 7.6390 7.4277 -1.6013 O 0 0 0 0 0 0 6.8571 8.2251 -0.7233 C 0 0 0 0 0 0 11.1544 1.9021 1.1142 H 0 0 0 0 0 0 10.5110 1.6368 2.7286 H 0 0 0 0 0 0 10.7347 0.2732 1.6402 H 0 0 0 0 0 0 5.8462 0.7287 3.7958 H 0 0 0 0 0 0 5.5040 -0.0830 2.2669 H 0 0 0 0 0 0 4.7549 1.5778 0.5093 H 0 0 0 0 0 0 1.9144 3.1017 2.4922 H 0 0 0 0 0 0 2.1820 4.1386 -2.3732 H 0 0 0 0 0 0 3.4018 2.3586 -3.3216 H 0 0 0 0 0 0 4.3902 3.8211 -3.0755 H 0 0 0 0 0 0 5.1539 2.2434 -3.2222 H 0 0 0 0 0 0 -0.2072 5.8282 -2.8979 H 0 0 0 0 0 0 -2.3085 7.1267 -2.6413 H 0 0 0 0 0 0 -3.4243 7.2973 -0.4237 H 0 0 0 0 0 0 -2.4234 6.1524 1.5648 H 0 0 0 0 0 0 9.1374 0.0871 -0.3118 H 0 0 0 0 0 0 6.2426 3.4772 0.3545 H 0 0 0 0 0 0 6.2179 5.9317 0.2454 H 0 0 0 0 0 0 8.9441 5.7973 -3.1149 H 0 0 0 0 0 0 8.9479 3.3038 -2.9863 H 0 0 0 0 0 0 6.9957 9.2769 -0.9731 H 0 0 0 0 0 0 5.7939 8.0010 -0.8206 H 0 0 0 0 0 0 7.1618 8.0907 0.3155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 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 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 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 25 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 15 45 1 0 0 0 16 17 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 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 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 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC03323935 > 2_R_26_4_1_3 > -40.7572 > 8.94308e-05 > 1 > 2_R_26_4_1_3 > 26_R_27_2_53 $$$$ ZINC03328071 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 2.8406 -1.0100 -2.3185 C 0 0 0 0 0 0 1.5365 -0.9652 -1.5536 C 0 0 0 0 0 0 0.7507 0.1959 -1.5081 C 0 0 0 0 0 0 -0.4454 0.1148 -0.7793 C 0 0 0 0 0 0 -0.7907 -1.0183 -0.1529 N 0 0 0 0 0 0 0.0233 -2.0600 -0.2567 C 0 0 0 0 0 0 1.1689 -2.0916 -0.9250 N 0 0 0 0 0 0 -0.3993 -3.3255 0.4544 C 0 0 0 0 0 0 -1.2339 1.1973 -0.6755 N 0 0 0 0 0 0 -2.8658 1.3708 -0.1296 S 0 0 0 0 0 0 -2.9524 2.7657 0.3300 O 0 0 0 0 0 0 -3.7158 0.8907 -1.2299 O 0 0 0 0 0 0 -3.0185 0.2853 1.2899 C 0 0 0 0 0 0 -3.6632 -0.9592 1.1578 C 0 0 0 0 0 0 -3.7205 -1.8362 2.2584 C 0 0 0 0 0 0 -3.1345 -1.4672 3.4942 C 0 0 0 0 0 0 -2.5295 -0.1976 3.6265 C 0 0 0 0 0 0 -2.4636 0.6762 2.5228 C 0 0 0 0 0 0 -3.1574 -2.3125 4.6330 N 0 0 0 0 0 0 -3.1588 -3.6552 4.6661 C 0 0 0 0 0 0 -3.0405 -4.3774 3.6774 O 0 0 0 0 0 0 -3.1956 -4.2479 6.0447 C 0 0 0 0 0 0 -3.9644 -3.6600 7.0726 C 0 0 0 0 0 0 -3.9938 -4.2379 8.3552 C 0 0 0 0 0 0 -3.2625 -5.4198 8.6307 C 0 0 0 0 0 0 -2.5063 -6.0251 7.6011 C 0 0 0 0 0 0 -2.4835 -5.4352 6.3129 C 0 0 0 0 0 0 -1.8226 -7.1793 7.9236 O 0 0 0 0 0 0 -1.1026 -7.8482 6.8994 C 0 0 0 0 0 0 -3.2422 -6.0376 9.8636 O 0 0 0 0 0 0 -4.0325 -5.4996 10.9154 C 0 0 0 0 0 0 -3.9255 -6.3077 12.1975 C 0 0 0 0 0 0 -4.4338 -5.7747 13.4010 C 0 0 0 0 0 0 -4.3530 -6.5153 14.5969 C 0 0 0 0 0 0 -3.7660 -7.7953 14.5943 C 0 0 0 0 0 0 -3.2615 -8.3346 13.3953 C 0 0 0 0 0 0 -3.3425 -7.5940 12.1996 C 0 0 0 0 0 0 2.6540 -1.2720 -3.3596 H 0 0 0 0 0 0 3.3420 -0.0430 -2.2871 H 0 0 0 0 0 0 3.5137 -1.7550 -1.8930 H 0 0 0 0 0 0 1.0576 1.0958 -2.0183 H 0 0 0 0 0 0 -1.0668 -3.9045 -0.1826 H 0 0 0 0 0 0 0.4654 -3.9416 0.7002 H 0 0 0 0 0 0 -0.9256 -3.0921 1.3805 H 0 0 0 0 0 0 -0.9045 2.0136 -1.1544 H 0 0 0 0 0 0 -4.0799 -1.2454 0.2032 H 0 0 0 0 0 0 -4.2080 -2.7924 2.1326 H 0 0 0 0 0 0 -2.0874 0.1079 4.5637 H 0 0 0 0 0 0 -1.9781 1.6376 2.6045 H 0 0 0 0 0 0 -3.0883 -1.8657 5.5325 H 0 0 0 0 0 0 -4.5497 -2.7711 6.8862 H 0 0 0 0 0 0 -4.5923 -3.7567 9.1129 H 0 0 0 0 0 0 -1.9189 -5.8777 5.5059 H 0 0 0 0 0 0 -0.6478 -8.7492 7.3107 H 0 0 0 0 0 0 -1.7595 -8.1539 6.0838 H 0 0 0 0 0 0 -0.2993 -7.2249 6.5045 H 0 0 0 0 0 0 -3.7155 -4.4776 11.1290 H 0 0 0 0 0 0 -5.0825 -5.4764 10.6198 H 0 0 0 0 0 0 -4.8871 -4.7943 13.4094 H 0 0 0 0 0 0 -4.7419 -6.1019 15.5162 H 0 0 0 0 0 0 -3.7035 -8.3642 15.5108 H 0 0 0 0 0 0 -2.8120 -9.3170 13.3901 H 0 0 0 0 0 0 -2.9539 -8.0171 11.2838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 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 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 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 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 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 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC03328071 > -100.757 > 9.89156e-05 > 1 $$$$ ZINC03330255 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 5.2476 -5.7475 2.7763 C 0 0 0 0 0 0 3.9979 -6.0553 1.9450 C 0 0 0 0 0 0 3.1573 -4.7982 1.6656 C 0 0 0 0 0 0 1.9923 -5.0774 0.8506 N 0 0 0 0 0 0 2.0014 -5.0642 -0.5460 C 0 0 0 0 0 0 0.8722 -5.3275 -1.2684 C 0 0 0 0 0 0 -0.3940 -5.6437 -0.5919 C 0 0 0 0 0 0 -1.4592 -5.9268 -1.1394 O 0 0 0 0 0 0 -0.3287 -5.6539 0.7929 N 0 0 0 0 0 0 -1.1760 -5.8683 1.2920 H 0 0 0 0 0 0 0.8008 -5.3960 1.5486 C 0 0 0 0 0 0 0.7235 -5.4631 2.7734 O 0 0 0 0 0 0 0.8849 -5.3319 -2.6728 N 0 0 0 0 0 0 1.4196 -6.5438 -3.3192 C 0 0 0 0 0 0 0.3100 -7.5165 -3.7545 C 0 0 0 0 0 0 -0.3258 -7.0195 -4.9176 O 0 0 0 0 0 0 -1.4687 -7.7720 -5.2870 C 0 0 0 0 0 0 0.4415 -4.2232 -3.3189 C 0 0 0 0 0 0 0.1153 -3.2107 -2.6959 O 0 0 0 0 0 0 0.3369 -4.1902 -4.8513 C 0 0 0 0 0 0 0.7549 -2.5793 -5.5901 S 0 0 0 0 0 0 0.5167 -2.9595 -7.3572 C 0 0 0 0 0 0 -0.8869 -3.4970 -7.6169 C 0 0 0 0 0 0 -2.0285 -2.7585 -7.2331 C 0 0 0 0 0 0 -3.3196 -3.2734 -7.4594 C 0 0 0 0 0 0 -3.4791 -4.5305 -8.0725 C 0 0 0 0 0 0 -2.3467 -5.2723 -8.4588 C 0 0 0 0 0 0 -1.0555 -4.7579 -8.2309 C 0 0 0 0 0 0 0.8617 -1.7588 -8.2343 C 0 0 0 0 0 0 0.4583 -0.4491 -7.8854 C 0 0 0 0 0 0 0.7819 0.6423 -8.7147 C 0 0 0 0 0 0 1.5090 0.4343 -9.9019 C 0 0 0 0 0 0 1.9111 -0.8664 -10.2595 C 0 0 0 0 0 0 1.5878 -1.9576 -9.4294 C 0 0 0 0 0 0 3.2026 -4.7801 -1.1892 N 0 0 0 0 0 0 5.8229 -6.6544 2.9640 H 0 0 0 0 0 0 5.9001 -5.0399 2.2642 H 0 0 0 0 0 0 4.9805 -5.3191 3.7430 H 0 0 0 0 0 0 3.3905 -6.7924 2.4725 H 0 0 0 0 0 0 4.2954 -6.5189 1.0036 H 0 0 0 0 0 0 3.7301 -4.0340 1.1421 H 0 0 0 0 0 0 2.8248 -4.3162 2.5873 H 0 0 0 0 0 0 2.0899 -6.3083 -4.1452 H 0 0 0 0 0 0 2.0536 -7.0671 -2.6014 H 0 0 0 0 0 0 0.7426 -8.4925 -3.9797 H 0 0 0 0 0 0 -0.4081 -7.6643 -2.9464 H 0 0 0 0 0 0 -1.2100 -8.8119 -5.4904 H 0 0 0 0 0 0 -2.2278 -7.7452 -4.5039 H 0 0 0 0 0 0 -1.9074 -7.3500 -6.1913 H 0 0 0 0 0 0 0.9756 -4.9250 -5.3318 H 0 0 0 0 0 0 -0.6917 -4.4446 -5.1052 H 0 0 0 0 0 0 1.2326 -3.7495 -7.5873 H 0 0 0 0 0 0 -1.9148 -1.7967 -6.7544 H 0 0 0 0 0 0 -4.1868 -2.7029 -7.1598 H 0 0 0 0 0 0 -4.4701 -4.9243 -8.2462 H 0 0 0 0 0 0 -2.4689 -6.2369 -8.9298 H 0 0 0 0 0 0 -0.1948 -5.3387 -8.5285 H 0 0 0 0 0 0 -0.1001 -0.2742 -6.9772 H 0 0 0 0 0 0 0.4711 1.6394 -8.4382 H 0 0 0 0 0 0 1.7561 1.2718 -10.5380 H 0 0 0 0 0 0 2.4660 -1.0272 -11.1724 H 0 0 0 0 0 0 1.8966 -2.9517 -9.7180 H 0 0 0 0 0 0 3.9618 -4.3992 -0.6447 H 0 0 0 0 0 0 3.1577 -4.4171 -2.1312 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 11 1 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 13 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 13 14 1 0 0 0 13 18 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 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 29 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 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 M END > ZINC03330255 > 5.84711 > 4.27965e-05 > 1 $$$$ ZINC03334035 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -5.4882 -6.2708 -5.7918 C 0 0 0 0 0 0 -6.6631 -5.5084 -6.4288 C 0 0 0 0 0 0 -7.8429 -5.3992 -5.5435 N 0 0 1 0 0 0 -8.4029 -6.6585 -5.0212 C 0 0 0 0 0 0 -8.7919 -7.6511 -6.1046 C 0 0 0 0 0 0 -9.6628 -7.2547 -7.1410 C 0 0 0 0 0 0 -10.0280 -8.1683 -8.1486 C 0 0 0 0 0 0 -9.5254 -9.4836 -8.1217 C 0 0 0 0 0 0 -8.6580 -9.8845 -7.0870 C 0 0 0 0 0 0 -8.2923 -8.9705 -6.0792 C 0 0 0 0 0 0 -8.0432 -3.9620 -4.5901 S 0 0 0 0 0 0 -9.3875 -4.0023 -3.9953 O 0 0 0 0 0 0 -7.6611 -2.8264 -5.4439 O 0 0 0 0 0 0 -6.8051 -4.1367 -3.2863 C 0 0 0 0 0 0 -5.6196 -3.3839 -3.4125 C 0 0 0 0 0 0 -4.6095 -3.4608 -2.4328 C 0 0 0 0 0 0 -4.7926 -4.3168 -1.3255 C 0 0 0 0 0 0 -5.9743 -5.0725 -1.1958 C 0 0 0 0 0 0 -7.0004 -4.9946 -2.1728 C 0 0 0 0 0 0 -8.1597 -5.7379 -2.0929 O 0 0 0 0 0 0 -8.4639 -6.4037 -0.8763 C 0 0 0 0 0 0 -3.3438 -2.6769 -2.6100 C 0 0 0 0 0 0 -2.8662 -2.4899 -3.7253 O 0 0 0 0 0 0 -2.8221 -2.1650 -1.4904 N 0 0 0 0 0 0 -1.6218 -1.3412 -1.4598 C 0 0 0 0 0 0 -1.2152 -1.0219 -0.0147 C 0 0 0 0 0 0 0.0085 -0.1616 0.0435 C 0 0 0 0 0 0 1.2942 -0.5873 0.2640 C 0 0 0 0 0 0 2.1412 0.5087 0.2409 N 0 0 0 0 0 0 3.1394 0.4482 0.3759 H 0 0 0 0 0 0 1.4341 1.6691 0.0049 C 0 0 0 0 0 0 0.0727 1.2666 -0.1253 C 0 0 0 0 0 0 -0.8797 2.2812 -0.3792 C 0 0 0 0 0 0 -0.4935 3.6328 -0.4962 C 0 0 0 0 0 0 0.8593 4.0002 -0.3613 C 0 0 0 0 0 0 1.8302 3.0130 -0.1091 C 0 0 0 0 0 0 -5.1715 -5.8240 -4.8507 H 0 0 0 0 0 0 -5.7336 -7.3163 -5.6078 H 0 0 0 0 0 0 -4.6267 -6.2595 -6.4598 H 0 0 0 0 0 0 -6.9600 -6.0034 -7.3542 H 0 0 0 0 0 0 -6.3369 -4.5108 -6.7252 H 0 0 0 0 0 0 -7.7064 -7.1068 -4.3132 H 0 0 0 0 0 0 -9.3086 -6.4432 -4.4531 H 0 0 0 0 0 0 -10.0448 -6.2432 -7.1623 H 0 0 0 0 0 0 -10.6933 -7.8580 -8.9413 H 0 0 0 0 0 0 -9.8059 -10.1843 -8.8948 H 0 0 0 0 0 0 -8.2736 -10.8939 -7.0668 H 0 0 0 0 0 0 -7.6264 -9.2864 -5.2896 H 0 0 0 0 0 0 -5.4835 -2.7443 -4.2737 H 0 0 0 0 0 0 -4.0195 -4.4168 -0.5769 H 0 0 0 0 0 0 -6.0629 -5.7209 -0.3377 H 0 0 0 0 0 0 -9.4644 -6.8311 -0.9441 H 0 0 0 0 0 0 -7.7693 -7.2227 -0.6861 H 0 0 0 0 0 0 -8.4569 -5.7161 -0.0294 H 0 0 0 0 0 0 -3.3184 -2.3215 -0.6286 H 0 0 0 0 0 0 -1.8068 -0.4193 -2.0148 H 0 0 0 0 0 0 -0.8092 -1.8596 -1.9730 H 0 0 0 0 0 0 -1.0426 -1.9491 0.5331 H 0 0 0 0 0 0 -2.0366 -0.5174 0.4957 H 0 0 0 0 0 0 1.6738 -1.5860 0.4341 H 0 0 0 0 0 0 -1.9191 2.0121 -0.4869 H 0 0 0 0 0 0 -1.2390 4.3913 -0.6922 H 0 0 0 0 0 0 1.1501 5.0376 -0.4529 H 0 0 0 0 0 0 2.8683 3.2891 -0.0067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 48 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 49 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC03334035 > 8.02351 > 0.000122587 > 1 > 3_S_11_4_2 $$$$ ZINC03336772 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.7100 -1.4079 2.2443 C 0 0 0 0 0 0 1.2671 -0.4168 1.2096 C 0 0 0 0 0 0 0.1444 -0.4833 0.3363 C 0 0 0 0 0 0 0.2298 0.6837 -0.3739 C 0 0 0 0 0 0 1.3148 1.3972 0.0203 O 0 0 0 0 0 0 1.9694 0.6871 1.0303 N 0 0 0 0 0 0 -0.6066 1.2896 -1.4485 C 0 0 0 0 0 0 -0.8897 -1.5726 0.2566 C 0 0 0 0 0 0 -1.5535 -1.5653 -1.0002 O 0 0 0 0 0 0 -2.5538 -2.4850 -1.2265 C 0 0 0 0 0 0 -2.9584 -3.4751 -0.2974 C 0 0 0 0 0 0 -4.0002 -4.3665 -0.6171 C 0 0 0 0 0 0 -4.6434 -4.2869 -1.8666 C 0 0 0 0 0 0 -4.2385 -3.3160 -2.8116 C 0 0 0 0 0 0 -3.2052 -2.4164 -2.4735 C 0 0 0 0 0 0 -4.9155 -3.1980 -4.1459 C 0 0 0 0 0 0 -5.0612 -2.0985 -4.6760 O 0 0 0 0 0 0 -5.2721 -4.3711 -4.6955 N 0 0 0 0 0 0 -5.9525 -4.6234 -5.9179 C 0 0 0 0 0 0 -5.9803 -3.7168 -7.0037 C 0 0 0 0 0 0 -6.6605 -4.0463 -8.1922 C 0 0 0 0 0 0 -7.3263 -5.2893 -8.3203 C 0 0 0 0 0 0 -7.2918 -6.1920 -7.2383 C 0 0 0 0 0 0 -6.6018 -5.8669 -6.0526 C 0 0 0 0 0 0 -7.9374 -7.3602 -7.3654 N 0 0 0 0 0 0 -9.1651 -7.9627 -6.3288 S 0 0 0 0 0 0 -9.7974 -9.0551 -7.0806 O 0 0 0 0 0 0 -8.5241 -8.1871 -5.0243 O 0 0 0 0 0 0 -10.2989 -6.5796 -6.2171 C 0 0 0 0 0 0 -10.1491 -5.6340 -5.1831 C 0 0 0 0 0 0 -11.0232 -4.5295 -5.1175 C 0 0 0 0 0 0 -12.0388 -4.3764 -6.0825 C 0 0 0 0 0 0 -12.1840 -5.3246 -7.1150 C 0 0 0 0 0 0 -11.3111 -6.4298 -7.1857 C 0 0 0 0 0 0 -12.8754 -3.3157 -6.0189 F 0 0 0 0 0 0 -8.0285 -5.6839 -9.4414 O 0 0 0 0 0 0 -8.0930 -4.7856 -10.5398 C 0 0 0 0 0 0 2.1679 -2.2784 1.7754 H 0 0 0 0 0 0 2.4432 -0.9734 2.9246 H 0 0 0 0 0 0 0.8673 -1.7513 2.8433 H 0 0 0 0 0 0 -1.6598 1.2787 -1.1691 H 0 0 0 0 0 0 -0.3157 2.3231 -1.6361 H 0 0 0 0 0 0 -0.4979 0.7315 -2.3780 H 0 0 0 0 0 0 -0.4213 -2.5466 0.4052 H 0 0 0 0 0 0 -1.6241 -1.4438 1.0530 H 0 0 0 0 0 0 -2.4919 -3.5686 0.6711 H 0 0 0 0 0 0 -4.3109 -5.1097 0.1033 H 0 0 0 0 0 0 -5.4554 -4.9669 -2.0813 H 0 0 0 0 0 0 -2.9044 -1.6588 -3.1840 H 0 0 0 0 0 0 -5.0736 -5.1747 -4.1217 H 0 0 0 0 0 0 -5.4767 -2.7624 -6.9537 H 0 0 0 0 0 0 -6.6548 -3.3220 -8.9917 H 0 0 0 0 0 0 -6.5773 -6.5808 -5.2417 H 0 0 0 0 0 0 -8.1801 -7.5326 -8.3300 H 0 0 0 0 0 0 -9.3639 -5.7600 -4.4520 H 0 0 0 0 0 0 -10.9177 -3.7969 -4.3307 H 0 0 0 0 0 0 -12.9651 -5.1994 -7.8505 H 0 0 0 0 0 0 -11.4105 -7.1615 -7.9744 H 0 0 0 0 0 0 -7.1008 -4.5730 -10.9403 H 0 0 0 0 0 0 -8.6806 -5.2362 -11.3396 H 0 0 0 0 0 0 -8.5792 -3.8494 -10.2617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 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 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 25 1 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 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03336772 > -21.8894 > 7.87529e-05 > 1 $$$$ ZINC03339248 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 1.5272 -1.7298 0.2635 C 0 0 0 0 0 0 0.1002 -2.1469 -0.0275 C 0 0 0 0 0 0 -0.1675 -3.3989 -0.6133 C 0 0 0 0 0 0 -1.4933 -3.7827 -0.8897 C 0 0 0 0 0 0 -2.5716 -2.9173 -0.5802 C 0 0 0 0 0 0 -2.2986 -1.6643 0.0128 C 0 0 0 0 0 0 -0.9645 -1.2779 0.2812 C 0 0 0 0 0 0 -3.4290 -0.8548 0.2828 N 0 0 0 0 0 0 -3.5676 0.2523 1.0312 C 0 0 0 0 0 0 -2.6486 0.8084 1.6305 O 0 0 0 0 0 0 -4.9930 0.8242 1.1222 C 0 0 1 0 0 0 -5.1357 1.1242 2.1630 H 0 0 0 0 0 0 -5.1167 2.0535 0.2246 C 0 0 0 0 0 0 -5.4324 1.9202 -1.1474 C 0 0 0 0 0 0 -5.5376 3.0607 -1.9671 C 0 0 0 0 0 0 -5.3248 4.3416 -1.4228 C 0 0 0 0 0 0 -5.0044 4.4815 -0.0590 C 0 0 0 0 0 0 -4.8994 3.3414 0.7611 C 0 0 0 0 0 0 -5.9226 -0.2009 0.7622 O 0 0 0 0 0 0 -7.1646 -0.2234 1.2735 C 0 0 0 0 0 0 -7.5946 0.6057 2.0745 O 0 0 0 0 0 0 -7.9699 -1.3709 0.7606 C 0 0 0 0 0 0 -7.4484 -2.2852 -0.1903 C 0 0 0 0 0 0 -8.2358 -3.3564 -0.6576 C 0 0 0 0 0 0 -9.5497 -3.5182 -0.1808 C 0 0 0 0 0 0 -10.0771 -2.6287 0.7736 C 0 0 0 0 0 0 -9.2896 -1.5554 1.2379 C 0 0 0 0 0 0 -10.5500 -4.8756 -0.7863 S 0 0 0 0 0 0 -9.6502 -5.9201 -1.2984 O 0 0 0 0 0 0 -11.5671 -5.1921 0.2271 O 0 0 0 0 0 0 -11.3742 -4.1894 -2.1510 N 0 0 0 0 0 0 -12.5272 -3.2921 -1.9368 C 0 0 0 0 0 0 -12.1421 -1.8159 -2.1462 C 0 0 0 0 0 0 -11.4715 -1.6031 -3.5086 C 0 0 0 0 0 0 -10.2563 -2.5291 -3.6374 C 0 0 0 0 0 0 -10.6529 -4.0015 -3.4253 C 0 0 0 0 0 0 -3.8983 -3.2194 -0.8253 O 0 0 0 0 0 0 -4.2099 -4.5190 -1.3072 C 0 0 0 0 0 0 1.5738 -1.1073 1.1578 H 0 0 0 0 0 0 2.1648 -2.5991 0.4267 H 0 0 0 0 0 0 1.9305 -1.1587 -0.5730 H 0 0 0 0 0 0 0.6435 -4.0703 -0.8566 H 0 0 0 0 0 0 -1.6543 -4.7481 -1.3433 H 0 0 0 0 0 0 -0.7385 -0.3172 0.7187 H 0 0 0 0 0 0 -4.2945 -1.2222 -0.0836 H 0 0 0 0 0 0 -5.5936 0.9426 -1.5778 H 0 0 0 0 0 0 -5.7793 2.9538 -3.0148 H 0 0 0 0 0 0 -5.4037 5.2170 -2.0515 H 0 0 0 0 0 0 -4.8360 5.4637 0.3588 H 0 0 0 0 0 0 -4.6458 3.4571 1.8056 H 0 0 0 0 0 0 -6.4435 -2.1818 -0.5731 H 0 0 0 0 0 0 -7.8440 -4.0559 -1.3817 H 0 0 0 0 0 0 -11.0836 -2.7747 1.1389 H 0 0 0 0 0 0 -9.7032 -0.8732 1.9683 H 0 0 0 0 0 0 -13.3151 -3.5718 -2.6370 H 0 0 0 0 0 0 -12.9429 -3.4416 -0.9395 H 0 0 0 0 0 0 -11.4712 -1.4872 -1.3530 H 0 0 0 0 0 0 -13.0316 -1.1897 -2.0684 H 0 0 0 0 0 0 -11.1675 -0.5620 -3.6214 H 0 0 0 0 0 0 -12.1833 -1.8119 -4.3084 H 0 0 0 0 0 0 -9.4956 -2.2380 -2.9135 H 0 0 0 0 0 0 -9.8010 -2.4091 -4.6212 H 0 0 0 0 0 0 -9.7728 -4.6447 -3.4601 H 0 0 0 0 0 0 -11.3003 -4.3315 -4.2385 H 0 0 0 0 0 0 -3.7826 -4.6903 -2.2960 H 0 0 0 0 0 0 -3.8608 -5.2936 -0.6228 H 0 0 0 0 0 0 -5.2914 -4.6220 -1.3943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 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 44 1 0 0 0 8 9 1 0 0 0 8 45 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 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 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 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC03339248 > 11_R_19_9_13_12 > 5.80129 > 8.36589e-05 > 1 > 11_R_19_9_13_12 $$$$ ZINC03340096 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.2835 3.1400 -2.5603 C 0 0 0 0 0 0 -0.1088 1.7381 -2.4175 O 0 0 0 0 0 0 -1.2298 0.9628 -2.2180 C 0 0 0 0 0 0 -2.5544 1.4634 -2.1958 C 0 0 0 0 0 0 -3.6422 0.5941 -1.9845 C 0 0 0 0 0 0 -3.4341 -0.7875 -1.7839 C 0 0 0 0 0 0 -2.1153 -1.2843 -1.8144 C 0 0 0 0 0 0 -1.0267 -0.4174 -2.0285 C 0 0 0 0 0 0 -4.5392 -1.7370 -1.5597 C 0 0 0 0 0 0 -5.6487 -1.6246 -0.7945 C 0 0 0 0 0 0 -5.9987 -0.5537 0.1244 C 0 0 0 0 0 0 -5.3828 0.4719 0.4155 O 0 0 0 0 0 0 -7.1797 -0.9452 0.6320 N 0 0 0 0 0 0 -7.4983 -2.1872 0.0803 C 0 0 0 0 0 0 -6.6224 -2.6023 -0.7646 N 0 0 0 0 0 0 -9.0273 -2.9744 0.6780 S 0 0 0 0 0 0 -9.0810 -4.4706 -0.3606 C 0 0 0 0 0 0 -10.4423 -5.1687 -0.3942 C 0 0 0 0 0 0 -10.5461 -6.2408 -0.9829 O 0 0 0 0 0 0 -11.4607 -4.5384 0.2180 N 0 0 0 0 0 0 -12.8440 -4.8839 0.2946 C 0 0 0 0 0 0 -13.2906 -6.2233 0.1726 C 0 0 0 0 0 0 -14.6590 -6.5368 0.2736 C 0 0 0 0 0 0 -15.6014 -5.5199 0.5064 C 0 0 0 0 0 0 -15.1720 -4.1871 0.6425 C 0 0 0 0 0 0 -13.8026 -3.8618 0.5425 C 0 0 0 0 0 0 -13.4136 -2.4631 0.6920 C 0 0 0 0 0 0 -13.0958 -1.3567 0.8099 N 0 0 0 0 0 0 -7.9918 -0.1405 1.4911 C 0 0 0 0 0 0 -9.3129 0.2076 1.1252 C 0 0 0 0 0 0 -10.1062 0.9831 1.9892 C 0 0 0 0 0 0 -9.5868 1.4303 3.2187 C 0 0 0 0 0 0 -8.2599 1.1066 3.5951 C 0 0 0 0 0 0 -7.4763 0.3249 2.7230 C 0 0 0 0 0 0 -7.6705 1.5024 4.7757 O 0 0 0 0 0 0 -8.4150 2.3383 5.6490 C 0 0 0 0 0 0 0.6905 3.6130 -2.6850 H 0 0 0 0 0 0 -0.8811 3.3791 -3.4408 H 0 0 0 0 0 0 -0.7507 3.5758 -1.6760 H 0 0 0 0 0 0 -2.7664 2.5116 -2.3374 H 0 0 0 0 0 0 -4.6417 1.0025 -1.9805 H 0 0 0 0 0 0 -1.9297 -2.3381 -1.6668 H 0 0 0 0 0 0 -0.0220 -0.8130 -2.0442 H 0 0 0 0 0 0 -4.4657 -2.6314 -2.1612 H 0 0 0 0 0 0 -8.8241 -4.2042 -1.3864 H 0 0 0 0 0 0 -8.3216 -5.1732 -0.0166 H 0 0 0 0 0 0 -11.2060 -3.6433 0.6119 H 0 0 0 0 0 0 -12.5965 -7.0343 0.0078 H 0 0 0 0 0 0 -14.9832 -7.5630 0.1742 H 0 0 0 0 0 0 -16.6519 -5.7630 0.5836 H 0 0 0 0 0 0 -15.9020 -3.4106 0.8250 H 0 0 0 0 0 0 -9.7309 -0.1164 0.1827 H 0 0 0 0 0 0 -11.1185 1.2354 1.7072 H 0 0 0 0 0 0 -10.2267 2.0228 3.8541 H 0 0 0 0 0 0 -6.4632 0.0833 3.0124 H 0 0 0 0 0 0 -8.6916 3.2757 5.1644 H 0 0 0 0 0 0 -9.3144 1.8373 6.0093 H 0 0 0 0 0 0 -7.8048 2.5844 6.5179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 44 1 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 1 0 0 0 13 29 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 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 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 27 1 0 0 0 27 28 3 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03340096 > 56.5514 > 0.000150041 > 1 $$$$ ZINC03340948 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -2.3777 -3.0604 -3.4087 C 0 0 0 0 0 0 -2.5051 -2.8325 -1.8902 C 0 0 1 0 0 0 -3.3700 -2.1960 -1.6914 H 0 0 0 0 0 0 -2.7689 -4.1488 -1.1377 C 0 0 0 0 0 0 -3.5522 -4.9692 -1.6108 O 0 0 0 0 0 0 -2.1182 -4.3056 0.0298 N 0 0 0 0 0 0 -2.1380 -5.3816 0.9582 C 0 0 0 0 0 0 -1.5479 -5.1544 2.2176 C 0 0 0 0 0 0 -1.5135 -6.1727 3.1890 C 0 0 0 0 0 0 -2.0644 -7.4485 2.9261 C 0 0 0 0 0 0 -2.6480 -7.6723 1.6573 C 0 0 0 0 0 0 -2.6835 -6.6566 0.6829 C 0 0 0 0 0 0 -2.0316 -8.4306 3.8644 N 0 0 0 0 0 0 -2.8462 -9.6403 3.7719 C 0 0 0 0 0 0 -1.1834 -8.3677 5.0524 C 0 0 0 0 0 0 -1.3001 -2.2415 -1.3938 O 0 0 0 0 0 0 -1.1352 -0.9042 -1.3784 C 0 0 0 0 0 0 -1.9897 -0.1042 -1.7542 O 0 0 0 0 0 0 0.1921 -0.4952 -0.8359 C 0 0 0 0 0 0 1.1767 -1.4407 -0.4640 C 0 0 0 0 0 0 2.4166 -1.0127 0.0482 C 0 0 0 0 0 0 2.7028 0.3593 0.1971 C 0 0 0 0 0 0 1.7249 1.3152 -0.1813 C 0 0 0 0 0 0 0.4823 0.8803 -0.6904 C 0 0 0 0 0 0 1.9714 3.1008 -0.0532 S 0 0 0 0 0 0 3.3905 3.4313 -0.2392 O 0 0 0 0 0 0 0.9491 3.7786 -0.8624 O 0 0 0 0 0 0 1.5741 3.4438 1.5781 N 0 0 1 0 0 0 2.5127 3.1014 2.6411 C 0 0 0 0 0 0 2.2293 3.8933 3.9013 C 0 0 0 0 0 0 3.1853 4.8000 4.4055 C 0 0 0 0 0 0 2.9123 5.5375 5.5743 C 0 0 0 0 0 0 1.6830 5.3726 6.2413 C 0 0 0 0 0 0 0.7251 4.4707 5.7388 C 0 0 0 0 0 0 0.9976 3.7329 4.5703 C 0 0 0 0 0 0 4.2419 0.7804 0.8622 Cl 0 0 0 0 0 0 -3.2844 -3.5091 -3.8168 H 0 0 0 0 0 0 -2.2165 -2.1210 -3.9372 H 0 0 0 0 0 0 -1.5458 -3.7257 -3.6418 H 0 0 0 0 0 0 -1.5424 -3.5162 0.2754 H 0 0 0 0 0 0 -1.1200 -4.1931 2.4594 H 0 0 0 0 0 0 -1.0651 -5.9496 4.1445 H 0 0 0 0 0 0 -3.0696 -8.6318 1.4009 H 0 0 0 0 0 0 -3.1303 -6.8907 -0.2709 H 0 0 0 0 0 0 -2.4160 -10.3358 3.0502 H 0 0 0 0 0 0 -2.9254 -10.1558 4.7299 H 0 0 0 0 0 0 -3.8624 -9.4005 3.4556 H 0 0 0 0 0 0 -1.6153 -7.6950 5.7944 H 0 0 0 0 0 0 -1.0581 -9.3460 5.5183 H 0 0 0 0 0 0 -0.1856 -8.0073 4.7984 H 0 0 0 0 0 0 0.9998 -2.5018 -0.5703 H 0 0 0 0 0 0 3.1605 -1.7438 0.3311 H 0 0 0 0 0 0 -0.2548 1.6199 -0.9726 H 0 0 0 0 0 0 1.2235 4.3959 1.6689 H 0 0 0 0 0 0 2.4505 2.0345 2.8563 H 0 0 0 0 0 0 3.5325 3.3015 2.3075 H 0 0 0 0 0 0 4.1301 4.9368 3.8986 H 0 0 0 0 0 0 3.6460 6.2316 5.9583 H 0 0 0 0 0 0 1.4740 5.9396 7.1371 H 0 0 0 0 0 0 -0.2193 4.3465 6.2488 H 0 0 0 0 0 0 0.2586 3.0450 4.1849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 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 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 15 50 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 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 53 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 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03340948 > 2_S_16_4_1_3 > -13.4468 > 0.000141603 > 1 > 2_S_16_4_1_3 > 28_R_25_29_54 $$$$ ZINC03340950 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -1.5231 4.1849 5.5282 C 0 0 0 0 0 0 -1.8649 4.1787 4.0283 C 0 0 2 0 0 0 -2.8815 3.7925 3.9267 H 0 0 0 0 0 0 -0.9147 3.2787 3.2081 C 0 0 0 0 0 0 0.1784 2.9589 3.6727 O 0 0 0 0 0 0 -1.3605 2.9024 1.9967 N 0 0 0 0 0 0 -0.7310 2.0982 1.0107 C 0 0 0 0 0 0 0.3042 1.1776 1.2909 C 0 0 0 0 0 0 0.8653 0.4025 0.2582 C 0 0 0 0 0 0 0.4054 0.5178 -1.0747 C 0 0 0 0 0 0 -0.6394 1.4335 -1.3416 C 0 0 0 0 0 0 -1.2026 2.2108 -0.3119 C 0 0 0 0 0 0 0.9493 -0.2313 -2.0694 N 0 0 0 0 0 0 0.3246 -0.3832 -3.3815 C 0 0 0 0 0 0 2.2147 -0.9464 -1.9199 C 0 0 0 0 0 0 -1.7976 5.5290 3.5648 O 0 0 0 0 0 0 -2.4367 5.9253 2.4430 C 0 0 0 0 0 0 -3.1294 5.1723 1.7554 O 0 0 0 0 0 0 -2.2148 7.3631 2.1212 C 0 0 0 0 0 0 -1.3969 8.1939 2.9217 C 0 0 0 0 0 0 -1.2112 9.5484 2.5834 C 0 0 0 0 0 0 -1.8312 10.1006 1.4446 C 0 0 0 0 0 0 -2.6490 9.2729 0.6325 C 0 0 0 0 0 0 -2.8346 7.9172 0.9787 C 0 0 0 0 0 0 -3.4902 9.8515 -0.8584 S 0 0 0 0 0 0 -2.7081 10.9150 -1.5024 O 0 0 0 0 0 0 -3.9221 8.6842 -1.6401 O 0 0 0 0 0 0 -4.9279 10.5640 -0.2569 N 0 0 1 0 0 0 -4.8745 11.8701 0.3904 C 0 0 0 0 0 0 -6.2344 12.5372 0.3883 C 0 0 0 0 0 0 -6.4562 13.7046 -0.3720 C 0 0 0 0 0 0 -7.7260 14.3145 -0.3761 C 0 0 0 0 0 0 -8.7780 13.7581 0.3770 C 0 0 0 0 0 0 -8.5610 12.5901 1.1334 C 0 0 0 0 0 0 -7.2914 11.9800 1.1379 C 0 0 0 0 0 0 -1.5629 11.7791 1.1294 Cl 0 0 0 0 0 0 -0.5306 4.6008 5.7066 H 0 0 0 0 0 0 -2.2407 4.7805 6.0917 H 0 0 0 0 0 0 -1.5353 3.1741 5.9376 H 0 0 0 0 0 0 -2.2289 3.3418 1.7170 H 0 0 0 0 0 0 0.6817 1.0409 2.2928 H 0 0 0 0 0 0 1.6493 -0.2917 0.5174 H 0 0 0 0 0 0 -1.0203 1.5645 -2.3424 H 0 0 0 0 0 0 -1.9963 2.9022 -0.5548 H 0 0 0 0 0 0 0.4810 0.5123 -3.9843 H 0 0 0 0 0 0 0.7288 -1.2337 -3.9319 H 0 0 0 0 0 0 -0.7489 -0.5498 -3.2831 H 0 0 0 0 0 0 2.0724 -1.8548 -1.3333 H 0 0 0 0 0 0 2.6415 -1.2308 -2.8825 H 0 0 0 0 0 0 2.9550 -0.3232 -1.4161 H 0 0 0 0 0 0 -0.9022 7.8054 3.8014 H 0 0 0 0 0 0 -0.5860 10.1738 3.2046 H 0 0 0 0 0 0 -3.4627 7.2993 0.3519 H 0 0 0 0 0 0 -5.6719 10.5116 -0.9504 H 0 0 0 0 0 0 -4.5198 11.7581 1.4153 H 0 0 0 0 0 0 -4.1566 12.5080 -0.1282 H 0 0 0 0 0 0 -5.6562 14.1364 -0.9568 H 0 0 0 0 0 0 -7.8934 15.2089 -0.9590 H 0 0 0 0 0 0 -9.7519 14.2261 0.3726 H 0 0 0 0 0 0 -9.3689 12.1614 1.7086 H 0 0 0 0 0 0 -7.1293 11.0810 1.7154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 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 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 15 50 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 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 53 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 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03340950 > 2_R_16_4_1_3 > -17.2755 > 8.90575e-05 > 1 > 2_R_16_4_1_3 > 28_R_25_29_54 $$$$ ZINC03341949 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.3946 0.8383 0.9537 C 0 0 0 0 0 0 0.0681 0.9641 0.1885 C 0 0 0 0 0 0 -0.1113 -0.1215 -0.7902 N 0 0 0 0 0 0 -0.5538 -1.4290 -0.2768 C 0 0 0 0 0 0 -2.0822 -1.4716 -0.1628 C 0 0 0 0 0 0 0.4846 0.0399 -2.4135 S 0 0 0 0 0 0 -0.0992 -1.0507 -3.2076 O 0 0 0 0 0 0 0.2959 1.4430 -2.8117 O 0 0 0 0 0 0 2.2440 -0.2705 -2.2464 C 0 0 0 0 0 0 3.1681 0.7208 -2.6307 C 0 0 0 0 0 0 4.5485 0.4908 -2.4665 C 0 0 0 0 0 0 5.0003 -0.7287 -1.9211 C 0 0 0 0 0 0 4.0741 -1.7322 -1.5467 C 0 0 0 0 0 0 2.6924 -1.4901 -1.7059 C 0 0 0 0 0 0 4.5281 -3.0245 -0.9356 C 0 0 0 0 0 0 3.8562 -3.5745 -0.0639 O 0 0 0 0 0 0 5.6539 -3.5373 -1.4530 N 0 0 0 0 0 0 6.2186 -4.6925 -1.0344 N 0 0 0 0 0 0 7.2833 -5.0838 -1.6335 C 0 0 0 0 0 0 7.9820 -6.3258 -1.2641 C 0 0 0 0 0 0 9.1722 -6.7941 -1.8758 C 0 0 0 0 0 0 9.5535 -7.9653 -1.2574 C 0 0 0 0 0 0 8.5867 -8.2830 -0.2915 N 0 0 0 0 0 0 7.6163 -7.2397 -0.2983 C 0 0 0 0 0 0 6.5346 -7.3338 0.6252 C 0 0 0 0 0 0 6.4480 -8.4025 1.4835 C 0 0 0 0 0 0 7.4296 -9.4154 1.4582 C 0 0 0 0 0 0 8.4809 -9.3399 0.5762 C 0 0 0 0 0 0 10.7086 -8.8396 -1.4876 C 0 0 0 0 0 0 10.5644 -10.0568 -1.5921 O 0 0 0 0 0 0 12.0556 -8.2018 -1.5715 C 0 0 0 0 0 0 12.3390 -6.9735 -0.9263 C 0 0 0 0 0 0 13.6226 -6.3984 -1.0179 C 0 0 0 0 0 0 14.6365 -7.0470 -1.7465 C 0 0 0 0 0 0 14.3689 -8.2741 -2.3803 C 0 0 0 0 0 0 13.0859 -8.8509 -2.2900 C 0 0 0 0 0 0 15.8674 -6.4922 -1.8348 F 0 0 0 0 0 0 9.8873 -6.1193 -3.0185 C 0 0 0 0 0 0 1.4846 1.6343 1.6930 H 0 0 0 0 0 0 1.4714 -0.1098 1.4854 H 0 0 0 0 0 0 2.2525 0.9194 0.2875 H 0 0 0 0 0 0 0.0244 1.9252 -0.3259 H 0 0 0 0 0 0 -0.7670 0.9610 0.8892 H 0 0 0 0 0 0 -0.2293 -2.2216 -0.9510 H 0 0 0 0 0 0 -0.0907 -1.6360 0.6878 H 0 0 0 0 0 0 -2.4562 -0.7242 0.5366 H 0 0 0 0 0 0 -2.5488 -1.2877 -1.1315 H 0 0 0 0 0 0 -2.4177 -2.4487 0.1851 H 0 0 0 0 0 0 2.8111 1.6552 -3.0399 H 0 0 0 0 0 0 5.2578 1.2557 -2.7494 H 0 0 0 0 0 0 6.0612 -0.8768 -1.7768 H 0 0 0 0 0 0 1.9729 -2.2395 -1.4126 H 0 0 0 0 0 0 6.1137 -3.0592 -2.2107 H 0 0 0 0 0 0 7.7019 -4.4875 -2.4454 H 0 0 0 0 0 0 5.7763 -6.5572 0.6447 H 0 0 0 0 0 0 5.6162 -8.4640 2.1804 H 0 0 0 0 0 0 7.3547 -10.2614 2.1361 H 0 0 0 0 0 0 9.2461 -10.1072 0.5304 H 0 0 0 0 0 0 11.5773 -6.4654 -0.3522 H 0 0 0 0 0 0 13.8363 -5.4607 -0.5263 H 0 0 0 0 0 0 15.1519 -8.7719 -2.9334 H 0 0 0 0 0 0 12.8928 -9.7968 -2.7774 H 0 0 0 0 0 0 10.4414 -5.2448 -2.6764 H 0 0 0 0 0 0 10.5959 -6.7822 -3.5146 H 0 0 0 0 0 0 9.1887 -5.7892 -3.7875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 5 48 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 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 24 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 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 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03341949 > 24.8341 > 9.25523e-05 > 1 $$$$ ZINC03350721 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -4.5616 -5.6998 -4.2284 C 0 0 0 0 0 0 -4.9930 -6.6194 -3.0977 C 0 0 0 0 0 0 -6.0585 -7.5196 -3.3118 C 0 0 0 0 0 0 -6.4816 -8.3812 -2.2828 C 0 0 0 0 0 0 -5.8372 -8.3483 -1.0330 C 0 0 0 0 0 0 -4.7731 -7.4538 -0.8135 C 0 0 0 0 0 0 -4.3468 -6.5779 -1.8370 C 0 0 0 0 0 0 -3.3127 -5.7325 -1.6517 N 0 0 0 0 0 0 -2.9039 -4.8977 -0.6401 C 0 0 0 0 0 0 -1.9228 -4.0934 -0.9968 N 0 0 0 0 0 0 -1.5482 -3.2869 -0.0075 C 0 0 0 0 0 0 -2.0417 -3.2410 1.2271 N 0 0 0 0 0 0 -3.0133 -4.1086 1.3945 C 0 0 0 0 0 0 -3.5060 -4.9754 0.5384 N 0 0 0 0 0 0 -3.5743 -4.1143 2.6314 N 0 0 0 0 0 0 -0.4734 -2.2778 -0.3408 C 0 0 0 0 0 0 -1.2159 -0.8706 -1.2123 S 0 0 0 0 0 0 0.1714 0.1930 -1.0619 C 0 0 0 0 0 0 1.3995 -0.1593 -1.4353 N 0 0 0 0 0 0 2.1766 0.9507 -1.2118 N 0 0 0 0 0 0 1.3645 1.8864 -0.7045 C 0 0 0 0 0 0 0.0873 1.4522 -0.5878 N 0 0 0 0 0 0 -1.0977 2.1357 -0.0912 C 0 0 0 0 0 0 -1.3509 1.8322 1.3984 C 0 0 1 0 0 0 -0.6141 2.3403 2.0191 H 0 0 0 0 0 0 -2.7535 2.2071 1.8833 C 0 0 0 0 0 0 -3.0197 1.1587 2.9420 C 0 0 0 0 0 0 -2.3609 -0.0662 2.3227 C 0 0 0 0 0 0 -1.1977 0.4432 1.6803 O 0 0 0 0 0 0 1.8511 3.2329 -0.3922 C 0 0 0 0 0 0 1.4690 4.1168 0.5877 C 0 0 0 0 0 0 2.1885 5.3482 0.5490 C 0 0 0 0 0 0 3.1126 5.3922 -0.4610 C 0 0 0 0 0 0 3.1204 3.9142 -1.3840 S 0 0 0 0 0 0 -3.5472 -5.9400 -4.5471 H 0 0 0 0 0 0 -5.2183 -5.7953 -5.0932 H 0 0 0 0 0 0 -4.5877 -4.6592 -3.9032 H 0 0 0 0 0 0 -6.5588 -7.5542 -4.2684 H 0 0 0 0 0 0 -7.2985 -9.0677 -2.4526 H 0 0 0 0 0 0 -6.1556 -9.0093 -0.2406 H 0 0 0 0 0 0 -4.2850 -7.4470 0.1501 H 0 0 0 0 0 0 -2.8411 -5.4860 -2.5038 H 0 0 0 0 0 0 -4.1352 -4.9190 2.8550 H 0 0 0 0 0 0 -3.0371 -3.6835 3.3638 H 0 0 0 0 0 0 0.2979 -2.7353 -0.9610 H 0 0 0 0 0 0 0.0075 -1.9292 0.5745 H 0 0 0 0 0 0 -1.0058 3.2070 -0.2657 H 0 0 0 0 0 0 -1.9477 1.8099 -0.6911 H 0 0 0 0 0 0 -2.8135 3.2267 2.2649 H 0 0 0 0 0 0 -3.4834 2.1026 1.0791 H 0 0 0 0 0 0 -4.0802 1.0114 3.1481 H 0 0 0 0 0 0 -2.5193 1.4225 3.8747 H 0 0 0 0 0 0 -3.0135 -0.5126 1.5708 H 0 0 0 0 0 0 -2.1129 -0.8341 3.0559 H 0 0 0 0 0 0 0.7147 3.9319 1.3341 H 0 0 0 0 0 0 2.0073 6.1455 1.2561 H 0 0 0 0 0 0 3.7933 6.1913 -0.7197 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 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 8 9 1 0 0 0 8 42 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 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 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 30 1 0 0 0 22 23 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 29 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 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 M END > ZINC03350721 > 24_R_29_23_26_25 > -216.665 > 8.69628e-05 > 1 > 24_R_29_23_26_25 $$$$ ZINC03351976 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.0749 -3.1417 -2.9036 C 0 0 0 0 0 0 4.7222 -2.4681 -4.1303 C 0 0 0 0 0 0 4.2787 -3.1668 -5.4286 C 0 0 0 0 0 0 4.5458 -0.9227 -4.1578 C 0 0 1 0 0 0 4.9943 -0.5605 -5.0842 H 0 0 0 0 0 0 3.0881 -0.4351 -4.1625 C 0 0 0 0 0 0 2.6069 0.1306 -3.1813 O 0 0 0 0 0 0 2.4431 -0.6789 -5.3161 O 0 0 0 0 0 0 1.1497 -0.1199 -5.5542 C 0 0 0 0 0 0 1.2914 1.2794 -6.1671 C 0 0 0 0 0 0 0.4497 2.1433 -5.9336 O 0 0 0 0 0 0 2.3570 1.4482 -6.9657 N 0 0 0 0 0 0 2.8488 2.6137 -7.6010 C 0 0 0 0 0 0 2.0586 3.7501 -7.8860 C 0 0 0 0 0 0 2.6654 4.8493 -8.5106 C 0 0 0 0 0 0 4.0401 4.8678 -8.8784 C 0 0 0 0 0 0 4.8022 3.7124 -8.5933 C 0 0 0 0 0 0 4.2167 2.5854 -7.9595 C 0 0 0 0 0 0 4.9115 1.4336 -7.6453 O 0 0 0 0 0 0 6.3270 1.4477 -7.7710 C 0 0 0 0 0 0 4.2740 6.1693 -9.4872 C 0 0 0 0 0 0 5.3656 6.8603 -10.0628 C 0 0 0 0 0 0 5.2054 8.1681 -10.5709 C 0 0 0 0 0 0 3.9509 8.8121 -10.5145 C 0 0 0 0 0 0 2.8451 8.1498 -9.9475 C 0 0 0 0 0 0 3.0228 6.8499 -9.4471 C 0 0 0 0 0 0 2.0696 6.0441 -8.8592 O 0 0 0 0 0 0 5.3030 -0.3517 -3.0406 N 0 0 1 0 0 0 6.1456 1.1300 -3.2307 S 0 0 0 0 0 0 6.7818 1.1026 -4.5564 O 0 0 0 0 0 0 6.9495 1.3018 -2.0137 O 0 0 0 0 0 0 4.8519 2.3704 -3.2207 C 0 0 0 0 0 0 4.1730 2.6509 -2.0188 C 0 0 0 0 0 0 3.1357 3.6053 -2.0108 C 0 0 0 0 0 0 2.7895 4.2783 -3.2003 C 0 0 0 0 0 0 3.4833 4.0063 -4.3965 C 0 0 0 0 0 0 4.5183 3.0498 -4.4077 C 0 0 0 0 0 0 2.9894 -3.0383 -2.9070 H 0 0 0 0 0 0 4.3016 -4.2080 -2.8800 H 0 0 0 0 0 0 4.4469 -2.7160 -1.9713 H 0 0 0 0 0 0 5.7962 -2.6494 -4.0538 H 0 0 0 0 0 0 4.7273 -2.6961 -6.3040 H 0 0 0 0 0 0 4.5871 -4.2127 -5.4303 H 0 0 0 0 0 0 3.1963 -3.1508 -5.5548 H 0 0 0 0 0 0 0.6219 -0.7549 -6.2655 H 0 0 0 0 0 0 0.5345 -0.0825 -4.6527 H 0 0 0 0 0 0 2.9845 0.6580 -7.0130 H 0 0 0 0 0 0 1.0093 3.7988 -7.6371 H 0 0 0 0 0 0 5.8431 3.7203 -8.8756 H 0 0 0 0 0 0 6.7315 0.5116 -7.3856 H 0 0 0 0 0 0 6.6336 1.5350 -8.8139 H 0 0 0 0 0 0 6.7736 2.2585 -7.1934 H 0 0 0 0 0 0 6.3319 6.3809 -10.1128 H 0 0 0 0 0 0 6.0512 8.6805 -11.0066 H 0 0 0 0 0 0 3.8379 9.8130 -10.9056 H 0 0 0 0 0 0 1.8780 8.6276 -9.8959 H 0 0 0 0 0 0 4.7531 -0.3392 -2.1830 H 0 0 0 0 0 0 4.4472 2.1266 -1.1153 H 0 0 0 0 0 0 2.6029 3.8175 -1.0951 H 0 0 0 0 0 0 1.9894 5.0052 -3.1967 H 0 0 0 0 0 0 3.2159 4.5272 -5.3047 H 0 0 0 0 0 0 5.0558 2.8324 -5.3176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 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 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 27 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 17 49 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03351976 > 4_S_28_6_2_5 > -38.9808 > 0.000133035 > 1 > 4_S_28_6_2_5 > 28_S_29_4_57 $$$$ ZINC03351978 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 10.0522 2.1867 -0.7362 C 0 0 0 0 0 0 9.0147 1.8018 0.3379 C 0 0 0 0 0 0 9.5999 2.1093 1.7306 C 0 0 0 0 0 0 7.6435 2.4871 0.0767 C 0 0 2 0 0 0 7.7834 3.5683 0.1296 H 0 0 0 0 0 0 6.5627 2.1147 1.1005 C 0 0 0 0 0 0 5.7775 1.1889 0.8843 O 0 0 0 0 0 0 6.5579 2.8969 2.1907 O 0 0 0 0 0 0 5.5443 2.7540 3.1869 C 0 0 0 0 0 0 4.2656 3.5085 2.7883 C 0 0 0 0 0 0 3.9125 4.4760 3.4597 O 0 0 0 0 0 0 3.5983 3.0355 1.7231 N 0 0 0 0 0 0 2.4519 3.5368 1.0531 C 0 0 0 0 0 0 1.6235 4.5692 1.5529 C 0 0 0 0 0 0 0.5226 4.9812 0.7878 C 0 0 0 0 0 0 0.1960 4.4039 -0.4705 C 0 0 0 0 0 0 1.0342 3.3699 -0.9429 C 0 0 0 0 0 0 2.1565 2.9317 -0.1920 C 0 0 0 0 0 0 2.9966 1.9168 -0.6044 O 0 0 0 0 0 0 2.9389 1.5160 -1.9653 C 0 0 0 0 0 0 -0.9966 5.0989 -0.9332 C 0 0 0 0 0 0 -1.8474 5.0534 -2.0621 C 0 0 0 0 0 0 -2.9568 5.9210 -2.1659 C 0 0 0 0 0 0 -3.2388 6.8519 -1.1433 C 0 0 0 0 0 0 -2.4099 6.9210 -0.0069 C 0 0 0 0 0 0 -1.3113 6.0506 0.0792 C 0 0 0 0 0 0 -0.3913 5.9662 1.1039 O 0 0 0 0 0 0 7.1674 2.1405 -1.2632 N 0 0 2 0 0 0 6.2616 3.3227 -2.1012 S 0 0 0 0 0 0 5.7314 2.6666 -3.3036 O 0 0 0 0 0 0 5.3668 3.9598 -1.1252 O 0 0 0 0 0 0 7.5202 4.4994 -2.5880 C 0 0 0 0 0 0 7.5136 5.8037 -2.0553 C 0 0 0 0 0 0 8.5268 6.7112 -2.4256 C 0 0 0 0 0 0 9.5390 6.3098 -3.3219 C 0 0 0 0 0 0 9.5414 5.0026 -3.8507 C 0 0 0 0 0 0 8.5290 4.0937 -3.4824 C 0 0 0 0 0 0 10.2073 3.2657 -0.7710 H 0 0 0 0 0 0 11.0172 1.7183 -0.5413 H 0 0 0 0 0 0 9.7418 1.8655 -1.7307 H 0 0 0 0 0 0 8.8699 0.7213 0.2802 H 0 0 0 0 0 0 8.9732 1.7201 2.5332 H 0 0 0 0 0 0 10.5827 1.6531 1.8540 H 0 0 0 0 0 0 9.7129 3.1829 1.8859 H 0 0 0 0 0 0 5.9253 3.1728 4.1188 H 0 0 0 0 0 0 5.3150 1.7066 3.3927 H 0 0 0 0 0 0 4.0352 2.2568 1.2416 H 0 0 0 0 0 0 1.8052 5.0528 2.4995 H 0 0 0 0 0 0 0.7869 2.9221 -1.8919 H 0 0 0 0 0 0 2.0117 0.9857 -2.1844 H 0 0 0 0 0 0 3.0365 2.3686 -2.6391 H 0 0 0 0 0 0 3.7653 0.8369 -2.1744 H 0 0 0 0 0 0 -1.6433 4.3463 -2.8524 H 0 0 0 0 0 0 -3.5952 5.8715 -3.0363 H 0 0 0 0 0 0 -4.0896 7.5119 -1.2312 H 0 0 0 0 0 0 -2.6102 7.6270 0.7853 H 0 0 0 0 0 0 6.5809 1.3089 -1.1789 H 0 0 0 0 0 0 6.7341 6.1001 -1.3679 H 0 0 0 0 0 0 8.5265 7.7141 -2.0229 H 0 0 0 0 0 0 10.3146 7.0074 -3.6057 H 0 0 0 0 0 0 10.3176 4.6975 -4.5379 H 0 0 0 0 0 0 8.5151 3.0869 -3.8743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 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 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 27 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 17 49 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03351978 > 4_R_28_6_2_5 > -36.5848 > 0.000114993 > 1 > 4_R_28_6_2_5 > 28_R_29_4_57 $$$$ ZINC03352396 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 0.0946 2.8560 -3.0211 C 0 0 0 0 0 0 -0.8381 2.9462 -1.8082 C 0 0 0 0 0 0 -1.0248 1.6157 -1.2100 N 0 0 0 0 0 0 -2.2398 0.8684 -1.5771 C 0 0 0 0 0 0 -3.5051 1.4508 -0.9266 C 0 0 0 0 0 0 -0.0345 1.1119 0.1248 S 0 0 0 0 0 0 -0.0814 -0.3571 0.1769 O 0 0 0 0 0 0 1.2494 1.8188 0.0003 O 0 0 0 0 0 0 -0.9036 1.7681 1.5482 C 0 0 0 0 0 0 -0.7232 3.1143 1.9138 C 0 0 0 0 0 0 -1.4110 3.6350 3.0279 C 0 0 0 0 0 0 -2.2814 2.8153 3.7849 C 0 0 0 0 0 0 -2.4466 1.4613 3.4064 C 0 0 0 0 0 0 -1.7567 0.9361 2.2959 C 0 0 0 0 0 0 -2.9934 3.3565 4.9415 C 0 0 0 0 0 0 -2.9409 4.5634 5.5838 C 0 0 0 0 0 0 -3.8786 4.4968 6.6526 C 0 0 0 0 0 0 -4.4419 3.2528 6.5870 C 0 0 0 0 0 0 -3.9090 2.5505 5.5474 O 0 0 0 0 0 0 -5.4491 2.6279 7.4066 C 0 0 0 0 0 0 -5.8809 1.4406 7.1781 N 0 0 0 0 0 0 -6.8287 0.9452 8.0122 N 0 0 0 0 0 0 -7.3792 -0.2694 7.8786 C 0 0 0 0 0 0 -7.0873 -1.0619 6.9809 O 0 0 0 0 0 0 -8.4308 -0.6629 8.9181 C 0 0 0 0 0 0 -8.9608 -1.9931 8.6716 N 0 0 0 0 0 0 -9.8880 -2.6782 9.3617 C 0 0 0 0 0 0 -10.5111 -2.1347 10.5048 C 0 0 0 0 0 0 -11.4800 -2.8764 11.2086 C 0 0 0 0 0 0 -11.8408 -4.1768 10.7775 C 0 0 0 0 0 0 -11.2131 -4.7104 9.6352 C 0 0 0 0 0 0 -10.2446 -3.9702 8.9311 C 0 0 0 0 0 0 -12.7759 -4.9712 11.4034 O 0 0 0 0 0 0 -13.4231 -4.4607 12.5595 C 0 0 0 0 0 0 0.2507 3.8381 -3.4673 H 0 0 0 0 0 0 1.0714 2.4632 -2.7353 H 0 0 0 0 0 0 -0.3161 2.2008 -3.7894 H 0 0 0 0 0 0 -1.7948 3.3735 -2.1060 H 0 0 0 0 0 0 -0.4131 3.6219 -1.0657 H 0 0 0 0 0 0 -2.3431 0.8693 -2.6626 H 0 0 0 0 0 0 -2.1231 -0.1770 -1.2881 H 0 0 0 0 0 0 -3.6965 2.4756 -1.2420 H 0 0 0 0 0 0 -4.3791 0.8598 -1.2009 H 0 0 0 0 0 0 -3.4405 1.4438 0.1602 H 0 0 0 0 0 0 -0.0525 3.7349 1.3380 H 0 0 0 0 0 0 -1.2594 4.6712 3.2935 H 0 0 0 0 0 0 -3.1014 0.8084 3.9681 H 0 0 0 0 0 0 -1.8806 -0.0983 2.0091 H 0 0 0 0 0 0 -2.3010 5.3900 5.3156 H 0 0 0 0 0 0 -4.1108 5.2635 7.3769 H 0 0 0 0 0 0 -5.8342 3.2179 8.2396 H 0 0 0 0 0 0 -7.1205 1.5408 8.7706 H 0 0 0 0 0 0 -7.9797 -0.6309 9.9106 H 0 0 0 0 0 0 -9.2454 0.0620 8.8931 H 0 0 0 0 0 0 -8.5276 -2.4147 7.8531 H 0 0 0 0 0 0 -10.2550 -1.1468 10.8549 H 0 0 0 0 0 0 -11.9315 -2.4234 12.0770 H 0 0 0 0 0 0 -11.4788 -5.7006 9.2960 H 0 0 0 0 0 0 -9.7801 -4.4059 8.0587 H 0 0 0 0 0 0 -14.1272 -5.2034 12.9347 H 0 0 0 0 0 0 -12.7086 -4.2518 13.3568 H 0 0 0 0 0 0 -13.9884 -3.5558 12.3330 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 5 44 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 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > ZINC03352396 > -2.68308 > 8.58159e-05 > 1 $$$$ ZINC03355573 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 5.9023 1.6199 -2.9447 C 0 0 0 0 0 0 5.5189 1.9198 -1.4913 C 0 0 0 0 0 0 4.1932 2.6849 -1.3817 C 0 0 0 0 0 0 3.8050 2.9773 0.0792 C 0 0 0 0 0 0 2.5592 3.7566 0.1698 N 0 0 0 0 0 0 1.3526 3.0374 0.1771 C 0 0 0 0 0 0 0.9105 2.3894 1.2959 C 0 0 0 0 0 0 -0.2903 1.6746 1.2938 N 0 0 0 0 0 0 -1.1027 1.6553 0.1333 C 0 0 0 0 0 0 -2.1806 1.0691 0.0654 O 0 0 0 0 0 0 -0.6274 2.3134 -0.9867 N 0 0 0 0 0 0 -1.2035 2.2903 -1.8120 H 0 0 0 0 0 0 0.5691 3.0081 -1.0669 C 0 0 0 0 0 0 0.8928 3.5180 -2.1393 O 0 0 0 0 0 0 -0.8426 0.9983 2.4519 C 0 0 0 0 0 0 -1.9585 1.7365 3.1839 C 0 0 0 0 0 0 -2.0177 3.1489 3.2002 C 0 0 0 0 0 0 -3.0494 3.8082 3.8958 C 0 0 0 0 0 0 -4.0253 3.0621 4.5834 C 0 0 0 0 0 0 -3.9684 1.6554 4.5752 C 0 0 0 0 0 0 -2.9369 0.9954 3.8793 C 0 0 0 0 0 0 1.6309 2.4662 2.4851 N 0 0 0 0 0 0 2.5118 5.1072 0.2783 C 0 0 0 0 0 0 1.4592 5.6991 0.5214 O 0 0 0 0 0 0 3.8051 5.9172 0.1195 C 0 0 0 0 0 0 3.5630 7.7132 -0.0561 S 0 0 0 0 0 0 5.2482 8.1745 -0.2063 C 0 0 0 0 0 0 6.3355 7.4037 -0.1356 N 0 0 0 0 0 0 7.4019 8.2541 -0.3158 N 0 0 0 0 0 0 6.8796 9.4761 -0.4818 C 0 0 0 0 0 0 5.5208 9.4841 -0.4202 O 0 0 0 0 0 0 7.5816 10.7391 -0.7098 C 0 0 0 0 0 0 6.8669 11.9492 -0.8656 C 0 0 0 0 0 0 7.5541 13.1597 -1.0848 C 0 0 0 0 0 0 8.9605 13.1701 -1.1498 C 0 0 0 0 0 0 9.6801 11.9699 -0.9958 C 0 0 0 0 0 0 8.9927 10.7595 -0.7766 C 0 0 0 0 0 0 5.1432 1.0110 -3.4370 H 0 0 0 0 0 0 6.0195 2.5385 -3.5207 H 0 0 0 0 0 0 6.8461 1.0761 -2.9944 H 0 0 0 0 0 0 6.3175 2.4971 -1.0228 H 0 0 0 0 0 0 5.4504 0.9822 -0.9377 H 0 0 0 0 0 0 3.4039 2.1031 -1.8604 H 0 0 0 0 0 0 4.2655 3.6128 -1.9497 H 0 0 0 0 0 0 4.6260 3.4716 0.5992 H 0 0 0 0 0 0 3.6751 2.0290 0.6038 H 0 0 0 0 0 0 -1.1913 0.0247 2.1001 H 0 0 0 0 0 0 -0.0244 0.7754 3.1337 H 0 0 0 0 0 0 -1.2781 3.7382 2.6778 H 0 0 0 0 0 0 -3.0929 4.8878 3.8991 H 0 0 0 0 0 0 -4.8183 3.5684 5.1145 H 0 0 0 0 0 0 -4.7181 1.0817 5.1005 H 0 0 0 0 0 0 -2.9038 -0.0845 3.8762 H 0 0 0 0 0 0 2.3268 3.1939 2.5627 H 0 0 0 0 0 0 1.1368 2.3002 3.3506 H 0 0 0 0 0 0 4.4348 5.7410 0.9915 H 0 0 0 0 0 0 4.3472 5.5682 -0.7583 H 0 0 0 0 0 0 5.7872 11.9559 -0.8182 H 0 0 0 0 0 0 7.0013 14.0808 -1.2032 H 0 0 0 0 0 0 9.4873 14.0987 -1.3181 H 0 0 0 0 0 0 10.7596 11.9765 -1.0457 H 0 0 0 0 0 0 9.5520 9.8418 -0.6595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 13 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 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 47 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03355573 > -1.68537 > 6.26131e-05 > 1 $$$$ ZINC03358311 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 1.4860 13.1360 -0.0972 C 0 0 0 0 0 0 2.0938 11.7709 -0.0411 C 0 0 0 0 0 0 1.4856 10.5510 -0.0153 C 0 0 0 0 0 0 2.4901 9.5436 0.0375 C 0 0 0 0 0 0 3.7091 10.1831 0.0287 C 0 0 0 0 0 0 3.4655 11.5570 -0.0006 N 0 0 0 0 0 0 4.4762 12.6087 0.0019 C 0 0 0 0 0 0 4.9523 12.9347 -1.4252 C 0 0 0 0 0 0 5.9781 14.0837 -1.5012 C 0 0 0 0 0 0 7.3225 13.7129 -0.8525 C 0 0 0 0 0 0 6.1930 14.5228 -2.9576 C 0 0 0 0 0 0 5.1051 9.6226 0.0524 C 0 0 0 0 0 0 2.3184 8.0663 0.0983 C 0 0 0 0 0 0 3.2600 7.2771 0.2081 O 0 0 0 0 0 0 0.8765 7.5600 0.0254 C 0 0 0 0 0 0 0.8490 6.1405 0.0526 O 0 0 0 0 0 0 -0.3265 5.5113 0.0351 C 0 0 0 0 0 0 -1.4096 6.0967 0.0035 O 0 0 0 0 0 0 -0.1922 4.0279 0.0630 C 0 0 0 0 0 0 1.0715 3.3896 0.1408 C 0 0 0 0 0 0 1.1653 1.9828 0.1682 C 0 0 0 0 0 0 -0.0031 1.1980 0.1195 C 0 0 0 0 0 0 -1.2590 1.8271 0.0410 C 0 0 0 0 0 0 -1.3595 3.2312 0.0117 C 0 0 0 0 0 0 -2.7419 0.8235 -0.0033 S 0 0 0 0 0 0 -3.8662 1.6569 -0.4525 O 0 0 0 0 0 0 -2.4402 -0.4577 -0.6555 O 0 0 0 0 0 0 -3.0013 0.4811 1.6516 N 0 0 1 0 0 0 -3.4065 1.5592 2.5456 C 0 0 0 0 0 0 -4.1232 1.0153 3.7631 C 0 0 0 0 0 0 -5.5293 1.0842 3.8517 C 0 0 0 0 0 0 -6.1921 0.5635 4.9804 C 0 0 0 0 0 0 -5.4519 -0.0315 6.0205 C 0 0 0 0 0 0 -4.0485 -0.1089 5.9307 C 0 0 0 0 0 0 -3.3852 0.4117 4.8023 C 0 0 0 0 0 0 1.8998 13.7185 -0.9203 H 0 0 0 0 0 0 0.4078 13.0750 -0.2463 H 0 0 0 0 0 0 1.6613 13.6794 0.8314 H 0 0 0 0 0 0 0.4154 10.4027 -0.0285 H 0 0 0 0 0 0 4.0652 13.5000 0.4750 H 0 0 0 0 0 0 5.3026 12.3000 0.6405 H 0 0 0 0 0 0 5.3642 12.0394 -1.8922 H 0 0 0 0 0 0 4.0777 13.1989 -2.0210 H 0 0 0 0 0 0 5.5691 14.9403 -0.9629 H 0 0 0 0 0 0 7.7625 12.8329 -1.3233 H 0 0 0 0 0 0 8.0404 14.5288 -0.9451 H 0 0 0 0 0 0 7.2169 13.5037 0.2117 H 0 0 0 0 0 0 5.2569 14.8411 -3.4179 H 0 0 0 0 0 0 6.8864 15.3622 -3.0196 H 0 0 0 0 0 0 6.6001 13.7114 -3.5624 H 0 0 0 0 0 0 5.1904 8.7625 -0.6115 H 0 0 0 0 0 0 5.8579 10.3354 -0.2779 H 0 0 0 0 0 0 5.3691 9.2933 1.0573 H 0 0 0 0 0 0 0.4140 7.9254 -0.8923 H 0 0 0 0 0 0 0.3155 7.9630 0.8696 H 0 0 0 0 0 0 1.9834 3.9707 0.1800 H 0 0 0 0 0 0 2.1338 1.5066 0.2265 H 0 0 0 0 0 0 0.0517 0.1189 0.1407 H 0 0 0 0 0 0 -2.3376 3.6879 -0.0516 H 0 0 0 0 0 0 -3.5731 -0.3537 1.7650 H 0 0 0 0 0 0 -2.5286 2.1310 2.8487 H 0 0 0 0 0 0 -4.0654 2.2509 2.0179 H 0 0 0 0 0 0 -6.1049 1.5334 3.0546 H 0 0 0 0 0 0 -7.2692 0.6184 5.0470 H 0 0 0 0 0 0 -5.9610 -0.4318 6.8854 H 0 0 0 0 0 0 -3.4810 -0.5700 6.7261 H 0 0 0 0 0 0 -2.3088 0.3439 4.7329 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 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 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 15 55 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 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 59 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 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 67 1 0 0 0 M END > ZINC03358311 > -6.19111 > 9.48913e-05 > 1 > 28_R_25_29_60 $$$$ ZINC03360367 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 1.4272 -6.2949 -0.4276 C 0 0 0 0 0 0 0.2164 -5.4079 -0.1333 C 0 0 0 0 0 0 0.6721 -4.2347 0.5244 O 0 0 0 0 0 0 -0.2586 -3.2942 0.9068 C 0 0 0 0 0 0 0.2270 -2.1628 1.5924 C 0 0 0 0 0 0 -0.6481 -1.1467 2.0198 C 0 0 0 0 0 0 -2.0278 -1.2534 1.7569 C 0 0 0 0 0 0 -2.5284 -2.3802 1.0750 C 0 0 0 0 0 0 -1.6496 -3.3965 0.6522 C 0 0 0 0 0 0 -2.9042 -0.2258 2.1585 N 0 0 0 0 0 0 -3.3478 0.8015 1.4168 C 0 0 0 0 0 0 -4.1675 1.5912 2.1194 N 0 0 0 0 0 0 -4.2394 1.0314 3.3909 N 0 0 0 0 0 0 -3.4589 -0.0559 3.3670 C 0 0 0 0 0 0 -3.1904 -1.1492 4.7208 S 0 0 0 0 0 0 -3.9734 -0.1511 6.0304 C 0 0 0 0 0 0 -3.9055 -0.8119 7.4160 C 0 0 0 0 0 0 -3.0437 -1.6821 7.5938 O 0 0 0 0 0 0 -4.8874 -0.4075 8.4844 C 0 0 0 0 0 0 -5.2485 -1.2948 9.4752 C 0 0 0 0 0 0 -6.1709 -0.9616 10.4709 N 0 0 0 0 0 0 -6.7407 0.3295 10.5311 C 0 0 0 0 0 0 -7.4964 0.6558 11.4504 O 0 0 0 0 0 0 -6.4040 1.2230 9.5047 N 0 0 0 0 0 0 -5.4917 0.9389 8.4703 C 0 0 0 0 0 0 -5.2223 1.8166 7.6452 O 0 0 0 0 0 0 -6.9867 2.5532 9.5228 C 0 0 0 0 0 0 -6.6052 -1.8641 11.5223 C 0 0 0 0 0 0 -4.7216 -2.5812 9.5544 N 0 0 0 0 0 0 -2.9673 1.0325 -0.0150 C 0 0 0 0 0 0 -1.5120 1.4361 -0.1903 C 0 0 0 0 0 0 -0.6264 0.6146 -0.9213 C 0 0 0 0 0 0 0.7248 0.9840 -1.0660 C 0 0 0 0 0 0 1.1954 2.1780 -0.4867 C 0 0 0 0 0 0 0.3141 3.0032 0.2381 C 0 0 0 0 0 0 -1.0367 2.6338 0.3856 C 0 0 0 0 0 0 1.1266 -7.2119 -0.9343 H 0 0 0 0 0 0 2.1437 -5.7774 -1.0658 H 0 0 0 0 0 0 1.9394 -6.5727 0.4939 H 0 0 0 0 0 0 -0.4900 -5.9491 0.4982 H 0 0 0 0 0 0 -0.2850 -5.1505 -1.0676 H 0 0 0 0 0 0 1.2852 -2.0737 1.7901 H 0 0 0 0 0 0 -0.2552 -0.2818 2.5350 H 0 0 0 0 0 0 -3.5864 -2.4702 0.8760 H 0 0 0 0 0 0 -2.0680 -4.2453 0.1340 H 0 0 0 0 0 0 -3.4789 0.8196 6.0732 H 0 0 0 0 0 0 -5.0156 0.0219 5.7611 H 0 0 0 0 0 0 -7.3000 2.8046 8.5077 H 0 0 0 0 0 0 -7.8656 2.5868 10.1668 H 0 0 0 0 0 0 -6.2130 3.2335 9.8810 H 0 0 0 0 0 0 -6.0496 -1.5967 12.4221 H 0 0 0 0 0 0 -7.6818 -1.7495 11.6660 H 0 0 0 0 0 0 -6.4240 -2.8965 11.2322 H 0 0 0 0 0 0 -3.9108 -2.7914 8.9730 H 0 0 0 0 0 0 -4.7614 -3.0999 10.4187 H 0 0 0 0 0 0 -3.6001 1.8205 -0.4248 H 0 0 0 0 0 0 -3.1862 0.1316 -0.5884 H 0 0 0 0 0 0 -0.9722 -0.3094 -1.3624 H 0 0 0 0 0 0 1.4016 0.3488 -1.6193 H 0 0 0 0 0 0 2.2323 2.4608 -0.5977 H 0 0 0 0 0 0 0.6744 3.9194 0.6834 H 0 0 0 0 0 0 -1.7065 3.2694 0.9490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 1 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 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 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 29 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 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 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03360367 > 53.4491 > 6.58153e-05 > 1 $$$$ ZINC03360915 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 4.0630 -7.2161 -0.7147 C 0 0 0 0 0 0 2.9242 -6.7092 0.1764 C 0 0 0 0 0 0 2.8897 -5.1949 0.2453 C 0 0 0 0 0 0 2.1324 -4.4599 -0.6881 C 0 0 0 0 0 0 2.1079 -3.0539 -0.6257 C 0 0 0 0 0 0 2.8325 -2.3623 0.3643 C 0 0 0 0 0 0 3.5978 -3.1052 1.2975 C 0 0 0 0 0 0 3.6241 -4.5122 1.2356 C 0 0 0 0 0 0 2.7415 -0.9895 0.3506 O 0 0 0 0 0 0 3.3880 -0.2591 1.3824 C 0 0 0 0 0 0 3.0466 1.1869 1.1839 C 0 0 0 0 0 0 3.9811 2.1162 0.9792 N 0 0 0 0 0 0 3.2947 3.2923 0.8296 N 0 0 0 0 0 0 2.0013 2.9825 0.9575 C 0 0 0 0 0 0 1.7797 1.6678 1.2103 N 0 0 0 0 0 0 0.5401 0.8976 1.4101 C 0 0 1 0 0 0 0.8328 0.0135 1.9755 H 0 0 0 0 0 0 -0.5129 1.5756 2.3045 C 0 0 0 0 0 0 -0.0682 0.3685 0.1124 C 0 0 0 0 0 0 -0.0552 1.1226 -1.0833 C 0 0 0 0 0 0 -0.6254 0.6021 -2.2612 C 0 0 0 0 0 0 -1.2183 -0.6742 -2.2551 C 0 0 0 0 0 0 -1.2424 -1.4294 -1.0681 C 0 0 0 0 0 0 -0.6707 -0.9092 0.1090 C 0 0 0 0 0 0 0.7248 4.1908 0.7971 S 0 0 0 0 0 0 1.7533 5.6867 0.6154 C 0 0 0 0 0 0 0.9244 6.9687 0.4432 C 0 0 0 0 0 0 -0.2492 6.9492 0.8355 O 0 0 0 0 0 0 1.5451 8.1753 -0.2100 C 0 0 0 0 0 0 0.7634 9.0798 -0.8953 C 0 0 0 0 0 0 1.3071 10.1994 -1.5312 N 0 0 0 0 0 0 2.6898 10.4778 -1.4559 C 0 0 0 0 0 0 3.1662 11.5037 -1.9491 O 0 0 0 0 0 0 3.4932 9.5412 -0.7908 N 0 0 0 0 0 0 3.0034 8.3911 -0.1423 C 0 0 0 0 0 0 3.7898 7.6587 0.4651 O 0 0 0 0 0 0 4.9227 9.7849 -0.7112 C 0 0 0 0 0 0 0.5349 11.1699 -2.2865 C 0 0 0 0 0 0 -0.6182 8.9427 -1.0020 N 0 0 0 0 0 0 3.9573 -6.8464 -1.7351 H 0 0 0 0 0 0 5.0322 -6.8863 -0.3395 H 0 0 0 0 0 0 4.0731 -8.3054 -0.7537 H 0 0 0 0 0 0 3.0311 -7.1137 1.1837 H 0 0 0 0 0 0 1.9673 -7.0747 -0.1988 H 0 0 0 0 0 0 1.5706 -4.9689 -1.4578 H 0 0 0 0 0 0 1.5252 -2.4948 -1.3441 H 0 0 0 0 0 0 4.1790 -2.6233 2.0682 H 0 0 0 0 0 0 4.2153 -5.0668 1.9499 H 0 0 0 0 0 0 4.4699 -0.3887 1.3223 H 0 0 0 0 0 0 3.0559 -0.5742 2.3724 H 0 0 0 0 0 0 -1.0551 2.3617 1.7811 H 0 0 0 0 0 0 -1.2612 0.8515 2.6278 H 0 0 0 0 0 0 -0.0635 2.0046 3.2004 H 0 0 0 0 0 0 0.3900 2.1042 -1.1167 H 0 0 0 0 0 0 -0.6079 1.1850 -3.1707 H 0 0 0 0 0 0 -1.6554 -1.0719 -3.1595 H 0 0 0 0 0 0 -1.6968 -2.4094 -1.0600 H 0 0 0 0 0 0 -0.6924 -1.5026 1.0115 H 0 0 0 0 0 0 2.3873 5.7874 1.4967 H 0 0 0 0 0 0 2.4063 5.5591 -0.2483 H 0 0 0 0 0 0 5.4434 8.8454 -0.9062 H 0 0 0 0 0 0 5.2380 10.5088 -1.4630 H 0 0 0 0 0 0 5.1263 10.1520 0.2955 H 0 0 0 0 0 0 0.3876 12.0346 -1.6381 H 0 0 0 0 0 0 1.0866 11.4352 -3.1909 H 0 0 0 0 0 0 -0.4131 10.7378 -2.5985 H 0 0 0 0 0 0 -1.0704 8.2596 -0.3953 H 0 0 0 0 0 0 -1.1960 9.7328 -1.2459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 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 25 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 51 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 35 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 39 1 0 0 0 31 32 1 0 0 0 31 38 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 37 1 0 0 0 35 36 2 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC03360915 > 16_S_15_19_18_17 > 47.177 > 5.03066e-05 > 1 > 16_S_15_19_18_17 $$$$ ZINC03364330 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 15.3359 -2.0649 1.1414 C 0 0 0 0 0 0 15.0865 -3.5777 1.2527 C 0 0 0 0 0 0 15.0167 -4.0379 2.6358 N 0 0 0 0 0 0 15.9246 -4.7322 3.3617 C 0 0 0 0 0 0 15.4891 -5.0264 4.5915 N 0 0 0 0 0 0 14.2259 -4.4947 4.6864 N 0 0 0 0 0 0 13.9897 -3.9293 3.5031 C 0 0 0 0 0 0 12.4820 -3.1213 3.0704 S 0 0 0 0 0 0 11.5789 -3.3086 4.6490 C 0 0 0 0 0 0 10.1813 -2.6876 4.6705 C 0 0 0 0 0 0 9.5073 -2.7820 5.6931 O 0 0 0 0 0 0 9.7833 -2.0660 3.5486 N 0 0 0 0 0 0 8.5774 -1.3881 3.2311 C 0 0 0 0 0 0 7.4499 -1.3255 4.0818 C 0 0 0 0 0 0 6.2876 -0.6347 3.6851 C 0 0 0 0 0 0 6.2408 -0.0001 2.4217 C 0 0 0 0 0 0 7.3763 -0.0571 1.5780 C 0 0 0 0 0 0 8.5439 -0.7563 1.9702 C 0 0 0 0 0 0 9.6799 -0.8590 1.1892 O 0 0 0 0 0 0 9.6487 -0.3064 -0.1193 C 0 0 0 0 0 0 5.0547 0.7053 2.0732 N 0 0 0 0 0 0 4.6114 1.1017 0.8685 C 0 0 0 0 0 0 5.1448 0.8283 -0.2056 O 0 0 0 0 0 0 3.3053 1.8423 0.9047 C 0 0 0 0 0 0 2.3711 1.6666 -0.1399 C 0 0 0 0 0 0 1.1450 2.3603 -0.1268 C 0 0 0 0 0 0 0.8480 3.2450 0.9272 C 0 0 0 0 0 0 1.7802 3.4415 1.9637 C 0 0 0 0 0 0 3.0064 2.7473 1.9515 C 0 0 0 0 0 0 5.0969 -0.5942 4.6296 C 0 0 0 0 0 0 17.2377 -5.1650 2.8921 C 0 0 0 0 0 0 17.6200 -6.5137 3.0123 C 0 0 0 0 0 0 18.8866 -6.8994 2.5489 C 0 0 0 0 0 0 19.7545 -6.0377 1.9862 N 0 0 0 0 0 0 19.3926 -4.7460 1.8809 C 0 0 0 0 0 0 18.1489 -4.2604 2.3140 C 0 0 0 0 0 0 16.2583 -1.7658 1.6379 H 0 0 0 0 0 0 15.4116 -1.7631 0.0963 H 0 0 0 0 0 0 14.5220 -1.4915 1.5862 H 0 0 0 0 0 0 15.8661 -4.1293 0.7272 H 0 0 0 0 0 0 14.1509 -3.8382 0.7559 H 0 0 0 0 0 0 12.1616 -2.8554 5.4518 H 0 0 0 0 0 0 11.4828 -4.3692 4.8840 H 0 0 0 0 0 0 10.4666 -2.0595 2.8026 H 0 0 0 0 0 0 7.4558 -1.8077 5.0466 H 0 0 0 0 0 0 7.3526 0.4481 0.6269 H 0 0 0 0 0 0 10.5949 -0.5124 -0.6194 H 0 0 0 0 0 0 8.8545 -0.7493 -0.7222 H 0 0 0 0 0 0 9.5208 0.7765 -0.0915 H 0 0 0 0 0 0 4.4186 0.8956 2.8290 H 0 0 0 0 0 0 2.5975 0.9936 -0.9558 H 0 0 0 0 0 0 0.4352 2.2161 -0.9287 H 0 0 0 0 0 0 -0.0910 3.7797 0.9348 H 0 0 0 0 0 0 1.5566 4.1322 2.7642 H 0 0 0 0 0 0 3.7177 2.9297 2.7442 H 0 0 0 0 0 0 4.2101 -1.0058 4.1464 H 0 0 0 0 0 0 5.2834 -1.1804 5.5302 H 0 0 0 0 0 0 4.8871 0.4301 4.9380 H 0 0 0 0 0 0 16.9546 -7.2363 3.4630 H 0 0 0 0 0 0 19.2107 -7.9267 2.6280 H 0 0 0 0 0 0 20.1165 -4.0790 1.4363 H 0 0 0 0 0 0 17.9129 -3.2126 2.2185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 7 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 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 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 21 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 20 47 1 0 0 0 20 48 1 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 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 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03364330 > -38.2543 > 7.93543e-05 > 1 $$$$ ZINC03367602 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.3030 3.8832 -4.2179 C 0 0 0 0 0 0 -0.0660 3.1809 -2.8997 C 0 0 2 0 0 0 -0.5706 2.2429 -3.1343 H 0 0 0 0 0 0 -1.1088 4.0055 -2.1298 C 0 0 0 0 0 0 -2.2374 4.1151 -2.6019 O 0 0 0 0 0 0 -0.7154 4.5575 -0.9669 N 0 0 0 0 0 0 -1.4360 5.3661 -0.0467 C 0 0 0 0 0 0 -2.6572 6.0137 -0.3487 C 0 0 0 0 0 0 -3.2980 6.8148 0.6157 C 0 0 0 0 0 0 -2.7249 6.9944 1.8967 C 0 0 0 0 0 0 -1.5097 6.3447 2.1962 C 0 0 0 0 0 0 -0.8678 5.5454 1.2315 C 0 0 0 0 0 0 -3.3227 7.7705 2.9274 N 0 0 0 0 0 0 -4.2501 8.7388 2.8318 C 0 0 0 0 0 0 -4.7368 9.1460 1.7811 O 0 0 0 0 0 0 -4.6876 9.3694 4.1468 C 0 0 0 0 0 0 1.4265 2.7864 -1.9207 S 0 0 0 0 0 0 2.0060 1.2112 -2.6661 C 0 0 0 0 0 0 1.4424 0.6499 -3.6942 N 0 0 0 0 0 0 1.9582 -0.5468 -4.1971 C 0 0 0 0 0 0 1.3417 -1.1479 -5.3134 C 0 0 0 0 0 0 1.8455 -2.3537 -5.8387 C 0 0 0 0 0 0 2.9692 -2.9651 -5.2502 C 0 0 0 0 0 0 3.5890 -2.3691 -4.1347 C 0 0 0 0 0 0 3.0833 -1.1602 -3.6084 C 0 0 0 0 0 0 3.7153 -0.4964 -2.4205 C 0 0 0 0 0 0 4.7021 -1.0119 -1.8857 O 0 0 0 0 0 0 3.1419 0.6653 -1.9981 N 0 0 0 0 0 0 3.7187 1.3071 -0.8594 C 0 0 0 0 0 0 3.3273 0.9246 0.4400 C 0 0 0 0 0 0 3.8747 1.5758 1.5594 C 0 0 0 0 0 0 4.8207 2.6186 1.3976 C 0 0 0 0 0 0 5.2220 3.0004 0.0960 C 0 0 0 0 0 0 4.6697 2.3371 -1.0281 C 0 0 0 0 0 0 6.1427 4.0234 -0.0003 O 0 0 0 0 0 0 6.6627 4.3490 -1.2802 C 0 0 0 0 0 0 5.3861 3.3036 2.4531 O 0 0 0 0 0 0 5.1090 2.8620 3.7732 C 0 0 0 0 0 0 -0.5877 4.1193 -4.8024 H 0 0 0 0 0 0 0.8352 4.8170 -4.0348 H 0 0 0 0 0 0 0.9376 3.2515 -4.8391 H 0 0 0 0 0 0 0.2308 4.3294 -0.7022 H 0 0 0 0 0 0 -3.1260 5.9203 -1.3164 H 0 0 0 0 0 0 -4.2352 7.2789 0.3469 H 0 0 0 0 0 0 -1.0513 6.4602 3.1673 H 0 0 0 0 0 0 0.0668 5.0679 1.4877 H 0 0 0 0 0 0 -2.9722 7.6037 3.8561 H 0 0 0 0 0 0 -3.8466 9.8621 4.6343 H 0 0 0 0 0 0 -5.4614 10.1169 3.9687 H 0 0 0 0 0 0 -5.0953 8.6141 4.8185 H 0 0 0 0 0 0 0.4788 -0.6852 -5.7712 H 0 0 0 0 0 0 1.3686 -2.8095 -6.6943 H 0 0 0 0 0 0 3.3558 -3.8903 -5.6532 H 0 0 0 0 0 0 4.4517 -2.8395 -3.6832 H 0 0 0 0 0 0 2.6084 0.1306 0.5846 H 0 0 0 0 0 0 3.5502 1.2557 2.5369 H 0 0 0 0 0 0 4.9571 2.6091 -2.0317 H 0 0 0 0 0 0 7.1433 3.4882 -1.7472 H 0 0 0 0 0 0 5.8841 4.7332 -1.9403 H 0 0 0 0 0 0 7.4168 5.1285 -1.1729 H 0 0 0 0 0 0 5.6774 3.4664 4.4799 H 0 0 0 0 0 0 4.0524 2.9764 4.0179 H 0 0 0 0 0 0 5.4050 1.8219 3.9171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 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 13 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 16 50 1 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 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03367602 > 2_R_17_4_1_3 > 33.0896 > 8.38039e-05 > 1 > 2_R_17_4_1_3 $$$$ ZINC03368232 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 4.3418 0.1353 -0.1415 C 0 0 0 0 0 0 3.0443 0.6809 0.4706 C 0 0 0 0 0 0 2.6509 2.0433 -0.1149 C 0 0 0 0 0 0 1.9506 -0.2710 0.2605 N 0 0 2 0 0 0 1.5118 -1.3429 1.5288 S 0 0 0 0 0 0 0.4910 -2.2448 0.9804 O 0 0 0 0 0 0 2.7590 -1.8692 2.1020 O 0 0 0 0 0 0 0.7439 -0.2544 2.7267 C 0 0 0 0 0 0 1.1183 -0.3258 4.0812 C 0 0 0 0 0 0 0.5315 0.5522 5.0143 C 0 0 0 0 0 0 -0.4174 1.5119 4.5965 C 0 0 0 0 0 0 -0.7906 1.5695 3.2303 C 0 0 0 0 0 0 -0.2061 0.6902 2.2973 C 0 0 0 0 0 0 -0.9734 2.3537 5.5957 N 0 0 0 0 0 0 -1.6055 3.5331 5.4763 C 0 0 0 0 0 0 -1.8111 4.1092 4.4092 O 0 0 0 0 0 0 -2.0764 4.1719 6.7931 C 0 0 2 0 0 0 -3.1626 4.0817 6.7848 H 0 0 0 0 0 0 -1.6532 5.6515 6.8703 C 0 0 0 0 0 0 -1.5086 3.4402 7.8858 O 0 0 0 0 0 0 -2.0766 3.5202 9.1401 C 0 0 0 0 0 0 -1.4310 2.8065 10.1687 C 0 0 0 0 0 0 -1.9330 2.8191 11.4844 C 0 0 0 0 0 0 -3.0927 3.5583 11.8020 C 0 0 0 0 0 0 -3.7537 4.2629 10.7696 C 0 0 0 0 0 0 -3.2506 4.2492 9.4535 C 0 0 0 0 0 0 -3.6104 3.5417 13.2031 C 0 0 0 0 0 0 -3.4867 2.5409 13.9099 O 0 0 0 0 0 0 -4.2828 4.7697 13.7209 C 0 0 0 0 0 0 -3.8522 6.0665 13.3507 C 0 0 0 0 0 0 -4.4988 7.2075 13.8656 C 0 0 0 0 0 0 -5.5741 7.0636 14.7625 C 0 0 0 0 0 0 -5.9987 5.7787 15.1501 C 0 0 0 0 0 0 -5.3525 4.6376 14.6353 C 0 0 0 0 0 0 4.2529 -0.0065 -1.2191 H 0 0 0 0 0 0 5.1732 0.8190 0.0335 H 0 0 0 0 0 0 4.6146 -0.8240 0.3012 H 0 0 0 0 0 0 3.1968 0.8065 1.5446 H 0 0 0 0 0 0 1.7403 2.4233 0.3501 H 0 0 0 0 0 0 3.4347 2.7830 0.0522 H 0 0 0 0 0 0 2.4754 1.9836 -1.1896 H 0 0 0 0 0 0 2.0470 -0.8057 -0.6007 H 0 0 0 0 0 0 1.8530 -1.0536 4.3940 H 0 0 0 0 0 0 0.8256 0.4859 6.0519 H 0 0 0 0 0 0 -1.5270 2.2749 2.8748 H 0 0 0 0 0 0 -0.4800 0.7313 1.2532 H 0 0 0 0 0 0 -0.8364 2.0814 6.5591 H 0 0 0 0 0 0 -0.5689 5.7507 6.8122 H 0 0 0 0 0 0 -2.0814 6.2258 6.0478 H 0 0 0 0 0 0 -1.9768 6.1207 7.7980 H 0 0 0 0 0 0 -0.5387 2.2394 9.9470 H 0 0 0 0 0 0 -1.4225 2.2576 12.2551 H 0 0 0 0 0 0 -4.6587 4.8162 10.9790 H 0 0 0 0 0 0 -3.7908 4.8094 8.7063 H 0 0 0 0 0 0 -3.0183 6.1949 12.6747 H 0 0 0 0 0 0 -4.1660 8.1944 13.5770 H 0 0 0 0 0 0 -6.0683 7.9387 15.1598 H 0 0 0 0 0 0 -6.8180 5.6673 15.8461 H 0 0 0 0 0 0 -5.6806 3.6543 14.9442 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 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 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 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 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 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 48 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 27 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 28 2 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 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC03368232 > 17_S_20_15_19_18 > 19.6465 > 0.000126053 > 1 > 4_R_5_2_42 > 17_S_20_15_19_18 $$$$ ZINC03370924 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 -3.4303 6.3413 -3.4077 C 0 0 0 0 0 0 -3.9661 6.3871 -1.9724 C 0 0 0 0 0 0 -4.7046 5.1000 -1.5824 C 0 0 0 0 0 0 -5.2343 5.1441 -0.1382 C 0 0 0 0 0 0 -5.9564 3.9152 0.2337 N 0 0 0 0 0 0 -7.3587 3.9766 0.1943 C 0 0 0 0 0 0 -8.0756 3.4068 -0.8219 C 0 0 0 0 0 0 -9.4731 3.4607 -0.8412 N 0 0 0 0 0 0 -10.1711 4.1144 0.2046 C 0 0 0 0 0 0 -11.3962 4.2005 0.2575 O 0 0 0 0 0 0 -9.4198 4.6638 1.2278 N 0 0 0 0 0 0 -9.9224 5.1166 1.9732 H 0 0 0 0 0 0 -8.0371 4.6426 1.3132 C 0 0 0 0 0 0 -7.4890 5.1778 2.2764 O 0 0 0 0 0 0 -10.3028 2.9842 -1.9312 C 0 0 0 0 0 0 -10.8753 4.0767 -2.8244 C 0 0 0 0 0 0 -12.2560 4.1088 -3.1111 C 0 0 0 0 0 0 -12.7836 5.1177 -3.9405 C 0 0 0 0 0 0 -11.9326 6.0966 -4.4891 C 0 0 0 0 0 0 -10.5531 6.0669 -4.2073 C 0 0 0 0 0 0 -10.0255 5.0589 -3.3773 C 0 0 0 0 0 0 -7.4180 2.7760 -1.8757 N 0 0 0 0 0 0 -5.3767 2.7801 0.7001 C 0 0 0 0 0 0 -6.0463 1.8214 1.0870 O 0 0 0 0 0 0 -3.8552 2.6114 0.6844 C 0 0 0 0 0 0 -3.2980 1.6651 -0.7670 S 0 0 0 0 0 0 -1.5630 1.6659 -0.4536 C 0 0 0 0 0 0 -0.9727 2.3356 0.5366 N 0 0 0 0 0 0 0.3704 2.0732 0.4054 N 0 0 0 0 0 0 0.4903 1.2759 -0.6631 C 0 0 0 0 0 0 -0.7031 0.9727 -1.2222 N 0 0 0 0 0 0 -0.9995 0.1191 -2.3611 C 0 0 0 0 0 0 1.7894 0.7845 -1.1188 C 0 0 0 0 0 0 2.5919 0.0661 -0.2069 C 0 0 0 0 0 0 3.8474 -0.4324 -0.5984 C 0 0 0 0 0 0 4.3074 -0.2098 -1.9080 C 0 0 0 0 0 0 3.5175 0.5142 -2.8215 C 0 0 0 0 0 0 2.2503 1.0248 -2.4384 C 0 0 0 0 0 0 1.4392 1.7515 -3.2870 O 0 0 0 0 0 0 1.9293 2.0802 -4.5787 C 0 0 0 0 0 0 -2.9112 7.2670 -3.6585 H 0 0 0 0 0 0 -2.7248 5.5204 -3.5403 H 0 0 0 0 0 0 -4.2384 6.2093 -4.1279 H 0 0 0 0 0 0 -4.6343 7.2427 -1.8647 H 0 0 0 0 0 0 -3.1355 6.5566 -1.2855 H 0 0 0 0 0 0 -4.0304 4.2554 -1.7144 H 0 0 0 0 0 0 -5.5360 4.9389 -2.2704 H 0 0 0 0 0 0 -5.9075 5.9988 -0.0496 H 0 0 0 0 0 0 -4.4374 5.3632 0.5724 H 0 0 0 0 0 0 -9.7219 2.2843 -2.5265 H 0 0 0 0 0 0 -11.0954 2.3895 -1.4716 H 0 0 0 0 0 0 -12.9170 3.3669 -2.6867 H 0 0 0 0 0 0 -13.8426 5.1422 -4.1522 H 0 0 0 0 0 0 -12.3385 6.8710 -5.1235 H 0 0 0 0 0 0 -9.8997 6.8179 -4.6268 H 0 0 0 0 0 0 -8.9660 5.0401 -3.1653 H 0 0 0 0 0 0 -6.4580 2.4921 -1.7313 H 0 0 0 0 0 0 -7.9308 2.1609 -2.4884 H 0 0 0 0 0 0 -3.5688 2.0635 1.5828 H 0 0 0 0 0 0 -3.3266 3.5599 0.7328 H 0 0 0 0 0 0 -1.8832 -0.4852 -2.1552 H 0 0 0 0 0 0 -1.1843 0.7371 -3.2397 H 0 0 0 0 0 0 -0.1650 -0.5514 -2.5648 H 0 0 0 0 0 0 2.2377 -0.0983 0.8010 H 0 0 0 0 0 0 4.4561 -0.9812 0.1061 H 0 0 0 0 0 0 5.2722 -0.5901 -2.2119 H 0 0 0 0 0 0 3.9128 0.6664 -3.8139 H 0 0 0 0 0 0 2.1010 1.1860 -5.1793 H 0 0 0 0 0 0 1.1891 2.6881 -5.0990 H 0 0 0 0 0 0 2.8504 2.6618 -4.5209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 13 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 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 50 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 M END > ZINC03370924 > 10.3296 > 6.30441e-05 > 1 $$$$ ZINC03372642 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.8693 -1.5427 0.5650 C 0 0 0 0 0 0 0.4929 -1.9137 0.0524 C 0 0 0 0 0 0 0.3354 -2.9877 -0.8442 C 0 0 0 0 0 0 -0.9431 -3.3270 -1.3254 C 0 0 0 0 0 0 -2.0842 -2.5955 -0.9126 C 0 0 0 0 0 0 -1.9222 -1.5222 -0.0082 C 0 0 0 0 0 0 -0.6348 -1.1784 0.4669 C 0 0 0 0 0 0 -3.1096 -0.8370 0.3481 N 0 0 0 0 0 0 -3.3598 0.0555 1.3206 C 0 0 0 0 0 0 -2.5183 0.4854 2.1082 O 0 0 0 0 0 0 -4.8152 0.5411 1.4210 C 0 0 1 0 0 0 -5.0238 0.6756 2.4851 H 0 0 0 0 0 0 -4.9609 1.8836 0.7074 C 0 0 0 0 0 0 -5.2281 1.9433 -0.6802 C 0 0 0 0 0 0 -5.3521 3.1879 -1.3277 C 0 0 0 0 0 0 -5.2067 4.3811 -0.5947 C 0 0 0 0 0 0 -4.9350 4.3295 0.7857 C 0 0 0 0 0 0 -4.8111 3.0851 1.4337 C 0 0 0 0 0 0 -5.6684 -0.4637 0.8679 O 0 0 0 0 0 0 -6.9385 -0.6003 1.2835 C 0 0 0 0 0 0 -7.4611 0.1083 2.1431 O 0 0 0 0 0 0 -7.6518 -1.7083 0.5816 C 0 0 0 0 0 0 -7.0097 -2.5109 -0.3962 C 0 0 0 0 0 0 -7.7109 -3.5497 -1.0413 C 0 0 0 0 0 0 -9.0556 -3.7957 -0.7081 C 0 0 0 0 0 0 -9.7084 -3.0074 0.2574 C 0 0 0 0 0 0 -9.0062 -1.9677 0.9006 C 0 0 0 0 0 0 -9.9601 -5.0919 -1.5498 S 0 0 0 0 0 0 -9.2194 -5.4683 -2.7627 O 0 0 0 0 0 0 -10.3661 -6.1033 -0.5659 O 0 0 0 0 0 0 -11.3859 -4.2936 -2.0521 N 0 0 1 0 0 0 -11.3072 -3.2877 -3.1067 C 0 0 0 0 0 0 -12.5896 -3.2342 -3.8724 C 0 0 0 0 0 0 -13.1473 -2.3007 -4.7012 C 0 0 0 0 0 0 -14.3905 -2.8387 -5.1364 C 0 0 0 0 0 0 -14.4999 -4.0643 -4.5437 C 0 0 0 0 0 0 -13.4099 -4.3219 -3.7710 O 0 0 0 0 0 0 -3.3705 -2.8639 -1.3427 O 0 0 0 0 0 0 -3.5707 -3.9794 -2.1993 C 0 0 0 0 0 0 1.8128 -1.1630 1.5858 H 0 0 0 0 0 0 2.5344 -2.4068 0.5651 H 0 0 0 0 0 0 2.3096 -0.7692 -0.0645 H 0 0 0 0 0 0 1.1955 -3.5551 -1.1700 H 0 0 0 0 0 0 -1.0190 -4.1543 -2.0135 H 0 0 0 0 0 0 -0.4919 -0.3511 1.1454 H 0 0 0 0 0 0 -3.9241 -1.1316 -0.1695 H 0 0 0 0 0 0 -5.3380 1.0354 -1.2550 H 0 0 0 0 0 0 -5.5570 3.2283 -2.3878 H 0 0 0 0 0 0 -5.3004 5.3364 -1.0913 H 0 0 0 0 0 0 -4.8186 5.2445 1.3485 H 0 0 0 0 0 0 -4.5954 3.0542 2.4926 H 0 0 0 0 0 0 -5.9761 -2.3458 -0.6637 H 0 0 0 0 0 0 -7.2254 -4.1616 -1.7878 H 0 0 0 0 0 0 -10.7425 -3.2097 0.4977 H 0 0 0 0 0 0 -9.5133 -1.3682 1.6447 H 0 0 0 0 0 0 -12.1310 -4.9624 -2.2455 H 0 0 0 0 0 0 -11.0789 -2.3174 -2.6653 H 0 0 0 0 0 0 -10.4941 -3.5302 -3.7921 H 0 0 0 0 0 0 -12.7140 -1.3464 -4.9630 H 0 0 0 0 0 0 -15.1138 -2.3878 -5.8006 H 0 0 0 0 0 0 -15.2479 -4.8445 -4.5629 H 0 0 0 0 0 0 -3.0446 -3.8542 -3.1466 H 0 0 0 0 0 0 -3.2495 -4.9086 -1.7265 H 0 0 0 0 0 0 -4.6330 -4.0754 -2.4238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 44 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 45 1 0 0 0 8 9 1 0 0 0 8 46 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 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 28 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 38 39 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC03372642 > 11_R_19_9_13_12 > -15.7946 > 6.0496e-05 > 1 > 11_R_19_9_13_12 > 31_R_28_32_56 $$$$ ZINC03372647 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -1.9955 3.1956 0.2015 C 0 0 0 0 0 0 -0.5192 3.4249 0.4528 C 0 0 0 0 0 0 -0.0970 4.4721 1.2940 C 0 0 0 0 0 0 1.2745 4.6795 1.5333 C 0 0 0 0 0 0 2.2442 3.8408 0.9303 C 0 0 0 0 0 0 1.8161 2.7952 0.0820 C 0 0 0 0 0 0 0.4368 2.5839 -0.1496 C 0 0 0 0 0 0 2.8453 1.9958 -0.4722 N 0 0 0 0 0 0 2.8301 1.1089 -1.4810 C 0 0 0 0 0 0 1.8262 0.7865 -2.1145 O 0 0 0 0 0 0 4.1898 0.4872 -1.8369 C 0 0 2 0 0 0 4.1727 0.2880 -2.9111 H 0 0 0 0 0 0 4.3651 -0.8314 -1.0855 C 0 0 0 0 0 0 4.9482 -0.8640 0.2027 C 0 0 0 0 0 0 5.0949 -2.0867 0.8863 C 0 0 0 0 0 0 4.6568 -3.2845 0.2901 C 0 0 0 0 0 0 4.0700 -3.2592 -0.9893 C 0 0 0 0 0 0 3.9237 -2.0369 -1.6736 C 0 0 0 0 0 0 5.2097 1.4375 -1.5231 O 0 0 0 0 0 0 6.3839 1.4381 -2.1741 C 0 0 0 0 0 0 6.6814 0.6359 -3.0583 O 0 0 0 0 0 0 7.2938 2.5233 -1.7019 C 0 0 0 0 0 0 6.8761 3.4865 -0.7477 C 0 0 0 0 0 0 7.7579 4.5006 -0.3225 C 0 0 0 0 0 0 9.0632 4.5541 -0.8451 C 0 0 0 0 0 0 9.4919 3.6098 -1.7960 C 0 0 0 0 0 0 8.6081 2.5972 -2.2219 C 0 0 0 0 0 0 10.1769 5.8597 -0.3338 S 0 0 0 0 0 0 9.3959 6.9047 0.3439 O 0 0 0 0 0 0 11.3521 5.2566 0.3076 O 0 0 0 0 0 0 10.7075 6.5070 -1.8242 N 0 0 1 0 0 0 9.7662 7.2532 -2.6534 C 0 0 0 0 0 0 10.4858 8.2873 -3.4574 C 0 0 0 0 0 0 10.1547 9.0027 -4.5744 C 0 0 0 0 0 0 11.2648 9.8465 -4.8572 C 0 0 0 0 0 0 12.1927 9.5870 -3.8891 C 0 0 0 0 0 0 11.7334 8.6402 -3.0266 O 0 0 0 0 0 0 3.6073 3.9776 1.1165 O 0 0 0 0 0 0 4.0678 5.0340 1.9470 C 0 0 0 0 0 0 -2.1621 2.8153 -0.8070 H 0 0 0 0 0 0 -2.3894 2.4680 0.9114 H 0 0 0 0 0 0 -2.5605 4.1219 0.3082 H 0 0 0 0 0 0 -0.8239 5.1197 1.7630 H 0 0 0 0 0 0 1.5550 5.4909 2.1865 H 0 0 0 0 0 0 0.0939 1.7781 -0.7810 H 0 0 0 0 0 0 3.7623 2.1917 -0.0996 H 0 0 0 0 0 0 5.2867 0.0470 0.6742 H 0 0 0 0 0 0 5.5432 -2.1064 1.8693 H 0 0 0 0 0 0 4.7687 -4.2226 0.8147 H 0 0 0 0 0 0 3.7297 -4.1774 -1.4463 H 0 0 0 0 0 0 3.4660 -2.0254 -2.6530 H 0 0 0 0 0 0 5.8782 3.4669 -0.3338 H 0 0 0 0 0 0 7.4409 5.2379 0.4011 H 0 0 0 0 0 0 10.4968 3.6706 -2.1890 H 0 0 0 0 0 0 8.9452 1.8725 -2.9509 H 0 0 0 0 0 0 11.5768 7.0274 -1.7083 H 0 0 0 0 0 0 9.2293 6.5619 -3.3033 H 0 0 0 0 0 0 9.0245 7.7457 -2.0231 H 0 0 0 0 0 0 9.2264 8.9284 -5.1221 H 0 0 0 0 0 0 11.3717 10.5555 -5.6656 H 0 0 0 0 0 0 13.1817 9.9672 -3.6748 H 0 0 0 0 0 0 3.7711 6.0079 1.5551 H 0 0 0 0 0 0 3.7005 4.9274 2.9686 H 0 0 0 0 0 0 5.1569 5.0133 1.9853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 44 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 45 1 0 0 0 8 9 1 0 0 0 8 46 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 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 28 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 38 39 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC03372647 > 11_S_19_9_13_12 > -15.9479 > 0.000100087 > 1 > 11_S_19_9_13_12 > 31_R_28_32_56 $$$$ ZINC03376509 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -0.7552 6.4709 3.3621 C 0 0 0 0 0 0 -0.9284 5.2759 4.2765 C 0 0 0 0 0 0 -1.0104 5.4586 5.6722 C 0 0 0 0 0 0 -1.1569 4.3458 6.5230 C 0 0 0 0 0 0 -1.2279 3.0479 5.9804 C 0 0 0 0 0 0 -1.1558 2.8581 4.5847 C 0 0 0 0 0 0 -0.9957 3.9747 3.7371 C 0 0 0 0 0 0 -1.2425 1.5120 4.0290 C 0 0 0 0 0 0 -0.4107 0.5355 4.4060 N 0 0 0 0 0 0 -0.7798 -0.5769 3.6881 N 0 0 0 0 0 0 -1.8140 -0.1909 2.9415 C 0 0 0 0 0 0 -2.1532 1.1019 3.1168 N 0 0 0 0 0 0 -3.2415 1.8482 2.4999 C 0 0 0 0 0 0 -2.9032 2.3318 1.1029 C 0 0 0 0 0 0 -2.9321 3.6165 0.7172 C 0 0 0 0 0 0 -2.6860 -1.2446 1.8248 S 0 0 0 0 0 0 -1.7153 -2.7778 2.0499 C 0 0 0 0 0 0 -2.1790 -3.9633 1.2025 C 0 0 0 0 0 0 -1.6262 -5.0507 1.3482 O 0 0 0 0 0 0 -3.1896 -3.7332 0.3460 N 0 0 0 0 0 0 -3.8337 -4.6180 -0.5597 C 0 0 0 0 0 0 -3.2564 -5.8253 -1.0199 C 0 0 0 0 0 0 -3.9498 -6.6445 -1.9322 C 0 0 0 0 0 0 -5.2329 -6.2744 -2.3975 C 0 0 0 0 0 0 -5.7926 -5.0551 -1.9605 C 0 0 0 0 0 0 -5.0999 -4.2349 -1.0490 C 0 0 0 0 0 0 -5.9828 -7.1322 -3.3767 C 0 0 0 0 0 0 -6.7273 -6.6191 -4.2099 O 0 0 0 0 0 0 -5.8310 -8.4535 -3.1855 N 0 0 0 0 0 0 -6.3657 -9.5433 -3.9246 C 0 0 0 0 0 0 -6.3222 -10.8178 -3.3221 C 0 0 0 0 0 0 -6.8167 -11.9502 -3.9978 C 0 0 0 0 0 0 -7.3602 -11.8280 -5.2997 C 0 0 0 0 0 0 -7.3922 -10.5560 -5.9022 C 0 0 0 0 0 0 -6.8991 -9.4220 -5.2293 C 0 0 0 0 0 0 -7.8646 -12.8791 -6.0331 O 0 0 0 0 0 0 -7.8561 -14.1719 -5.4460 C 0 0 0 0 0 0 0.3024 6.7156 3.2604 H 0 0 0 0 0 0 -1.1573 6.2666 2.3694 H 0 0 0 0 0 0 -1.2728 7.3436 3.7615 H 0 0 0 0 0 0 -0.9531 6.4508 6.0970 H 0 0 0 0 0 0 -1.2112 4.4869 7.5929 H 0 0 0 0 0 0 -1.3352 2.1931 6.6333 H 0 0 0 0 0 0 -0.9156 3.8255 2.6705 H 0 0 0 0 0 0 -3.5110 2.6883 3.1412 H 0 0 0 0 0 0 -4.1223 1.2072 2.4512 H 0 0 0 0 0 0 -2.6277 1.5722 0.3840 H 0 0 0 0 0 0 -3.2048 4.4058 1.4036 H 0 0 0 0 0 0 -2.6826 3.8986 -0.2958 H 0 0 0 0 0 0 -0.6697 -2.5800 1.8113 H 0 0 0 0 0 0 -1.7520 -3.0750 3.0987 H 0 0 0 0 0 0 -3.5662 -2.7983 0.4064 H 0 0 0 0 0 0 -2.2742 -6.1370 -0.6969 H 0 0 0 0 0 0 -3.4744 -7.5500 -2.2803 H 0 0 0 0 0 0 -6.7627 -4.7486 -2.3275 H 0 0 0 0 0 0 -5.5560 -3.3098 -0.7277 H 0 0 0 0 0 0 -5.2837 -8.6910 -2.3748 H 0 0 0 0 0 0 -5.9138 -10.9414 -2.3298 H 0 0 0 0 0 0 -6.7670 -12.9032 -3.4945 H 0 0 0 0 0 0 -7.7996 -10.4491 -6.8967 H 0 0 0 0 0 0 -6.9366 -8.4718 -5.7405 H 0 0 0 0 0 0 -8.4520 -14.1990 -4.5327 H 0 0 0 0 0 0 -8.2914 -14.8866 -6.1443 H 0 0 0 0 0 0 -6.8403 -14.5031 -5.2262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 44 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 13 45 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03376509 > 8.97661 > 8.63803e-05 > 1 $$$$ ZINC03378667 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 1.5741 3.7774 0.7467 C 0 0 0 0 0 0 1.6310 2.2582 0.5517 C 0 0 0 0 0 0 0.2362 1.6332 0.4144 C 0 0 0 0 0 0 0.2958 0.1086 0.2076 C 0 0 0 0 0 0 -1.0491 -0.4868 0.1285 N 0 0 0 0 0 0 -1.6628 -0.5194 -1.1350 C 0 0 0 0 0 0 -1.2915 -1.4234 -2.0909 C 0 0 0 0 0 0 -1.8924 -1.4328 -3.3539 N 0 0 0 0 0 0 -2.8965 -0.4832 -3.6674 C 0 0 0 0 0 0 -3.4732 -0.4335 -4.7518 O 0 0 0 0 0 0 -3.2484 0.4220 -2.6830 N 0 0 0 0 0 0 -3.9637 1.0928 -2.9103 H 0 0 0 0 0 0 -2.6999 0.4855 -1.4125 C 0 0 0 0 0 0 -3.0830 1.3651 -0.6416 O 0 0 0 0 0 0 -1.4941 -2.2919 -4.4528 C 0 0 0 0 0 0 -0.6915 -1.6041 -5.5495 C 0 0 0 0 0 0 -1.0481 -1.7774 -6.9031 C 0 0 0 0 0 0 -0.3032 -1.1460 -7.9182 C 0 0 0 0 0 0 0.8034 -0.3414 -7.5845 C 0 0 0 0 0 0 1.1648 -0.1678 -6.2346 C 0 0 0 0 0 0 0.4198 -0.7984 -5.2194 C 0 0 0 0 0 0 -0.3000 -2.3631 -1.8175 N 0 0 0 0 0 0 -1.7093 -1.0188 1.1867 C 0 0 0 0 0 0 -2.7666 -1.6357 1.0457 O 0 0 0 0 0 0 -1.1113 -0.8721 2.5926 C 0 0 0 0 0 0 -2.2359 -1.3263 3.9526 S 0 0 0 0 0 0 -1.1734 -0.9841 5.3158 C 0 0 0 0 0 0 0.1076 -0.6303 5.2039 N 0 0 0 0 0 0 0.5570 -0.4710 6.4929 N 0 0 0 0 0 0 -0.4829 -0.7521 7.2864 C 0 0 0 0 0 0 -1.6000 -1.0637 6.5907 N 0 0 0 0 0 0 -2.9314 -1.3924 7.0762 C 0 0 0 0 0 0 -0.3776 -0.7042 8.7432 C 0 0 0 0 0 0 0.2114 0.4171 9.3664 C 0 0 0 0 0 0 0.3144 0.4787 10.7702 C 0 0 0 0 0 0 -0.1681 -0.5837 11.5587 C 0 0 0 0 0 0 -0.7495 -1.7092 10.9433 C 0 0 0 0 0 0 -0.8521 -1.7702 9.5394 C 0 0 0 0 0 0 1.0890 4.2673 -0.0983 H 0 0 0 0 0 0 1.0201 4.0398 1.6487 H 0 0 0 0 0 0 2.5766 4.1959 0.8411 H 0 0 0 0 0 0 2.1544 1.8086 1.3969 H 0 0 0 0 0 0 2.2251 2.0324 -0.3350 H 0 0 0 0 0 0 -0.2821 2.0963 -0.4267 H 0 0 0 0 0 0 -0.3547 1.8747 1.2984 H 0 0 0 0 0 0 0.8374 -0.0962 -0.7174 H 0 0 0 0 0 0 0.8957 -0.3580 0.9895 H 0 0 0 0 0 0 -0.9297 -3.1291 -4.0502 H 0 0 0 0 0 0 -2.4163 -2.7240 -4.8479 H 0 0 0 0 0 0 -1.9007 -2.3860 -7.1675 H 0 0 0 0 0 0 -0.5840 -1.2762 -8.9533 H 0 0 0 0 0 0 1.3728 0.1442 -8.3637 H 0 0 0 0 0 0 2.0129 0.4501 -5.9779 H 0 0 0 0 0 0 0.7030 -0.6622 -4.1857 H 0 0 0 0 0 0 -0.0387 -2.5357 -0.8571 H 0 0 0 0 0 0 -0.1447 -3.1429 -2.4385 H 0 0 0 0 0 0 -0.2235 -1.5011 2.6575 H 0 0 0 0 0 0 -0.8015 0.1602 2.7491 H 0 0 0 0 0 0 -3.0405 -2.4749 7.1415 H 0 0 0 0 0 0 -3.0993 -0.9502 8.0581 H 0 0 0 0 0 0 -3.6880 -0.9994 6.3966 H 0 0 0 0 0 0 0.5867 1.2309 8.7619 H 0 0 0 0 0 0 0.7666 1.3399 11.2408 H 0 0 0 0 0 0 -0.0867 -0.5375 12.6354 H 0 0 0 0 0 0 -1.1123 -2.5276 11.5485 H 0 0 0 0 0 0 -1.2886 -2.6415 9.0736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 13 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 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 48 1 0 0 0 15 49 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC03378667 > 4.48108 > 7.62683e-05 > 1 $$$$ ZINC03383190 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 0.3532 12.7855 12.4890 C 0 0 0 0 0 0 1.4519 12.5604 11.4316 C 0 0 0 0 0 0 2.8162 12.6237 12.1521 C 0 0 0 0 0 0 1.4131 13.7061 10.4010 C 0 0 0 0 0 0 1.2113 11.2174 10.7176 C 0 0 0 0 0 0 -0.0004 11.0138 10.0121 C 0 0 0 0 0 0 -0.2572 9.7985 9.3478 C 0 0 0 0 0 0 0.6990 8.7696 9.3867 C 0 0 0 0 0 0 1.9106 8.9488 10.0773 C 0 0 0 0 0 0 2.1640 10.1662 10.7406 C 0 0 0 0 0 0 0.3784 7.2416 8.5104 S 0 0 0 0 0 0 -0.8950 6.6799 8.9788 O 0 0 0 0 0 0 1.6040 6.4297 8.4939 O 0 0 0 0 0 0 0.1134 7.7769 6.9073 N 0 0 1 0 0 0 1.2392 8.3371 6.1677 C 0 0 0 0 0 0 1.4107 7.6368 4.8372 C 0 0 0 0 0 0 1.0334 8.2725 3.6375 C 0 0 0 0 0 0 1.1875 7.6041 2.4070 C 0 0 0 0 0 0 1.7053 6.2911 2.3630 C 0 0 0 0 0 0 2.0909 5.6620 3.5704 C 0 0 0 0 0 0 1.9371 6.3299 4.8011 C 0 0 0 0 0 0 1.8738 5.6022 1.0392 C 0 0 0 0 0 0 2.0918 6.2372 0.0096 O 0 0 0 0 0 0 1.7031 4.2775 1.0535 N 0 0 0 0 0 0 1.7920 3.4328 -0.1250 C 0 0 0 0 0 0 1.4147 1.9967 0.1903 C 0 0 0 0 0 0 0.2014 1.7071 0.8485 C 0 0 0 0 0 0 -0.1428 0.3742 1.1436 C 0 0 0 0 0 0 0.7108 -0.6885 0.7880 C 0 0 0 0 0 0 1.9269 -0.3935 0.1229 C 0 0 0 0 0 0 2.2732 0.9396 -0.1736 C 0 0 0 0 0 0 0.2936 -1.9594 1.1170 O 0 0 0 0 0 0 1.1318 -3.0511 0.7680 C 0 0 0 0 0 0 0.3433 11.9785 13.2228 H 0 0 0 0 0 0 0.5068 13.7189 13.0315 H 0 0 0 0 0 0 -0.6416 12.8347 12.0467 H 0 0 0 0 0 0 3.6469 12.5015 11.4559 H 0 0 0 0 0 0 2.9578 13.5850 12.6474 H 0 0 0 0 0 0 2.9021 11.8560 12.9221 H 0 0 0 0 0 0 0.4468 13.7803 9.9027 H 0 0 0 0 0 0 1.6035 14.6715 10.8711 H 0 0 0 0 0 0 2.1688 13.5643 9.6274 H 0 0 0 0 0 0 -0.7482 11.7921 9.9750 H 0 0 0 0 0 0 -1.1809 9.6436 8.8091 H 0 0 0 0 0 0 2.6395 8.1514 10.0960 H 0 0 0 0 0 0 3.1033 10.2646 11.2623 H 0 0 0 0 0 0 -0.3244 7.0240 6.3800 H 0 0 0 0 0 0 2.1625 8.2400 6.7417 H 0 0 0 0 0 0 1.0750 9.4053 6.0220 H 0 0 0 0 0 0 0.6262 9.2734 3.6527 H 0 0 0 0 0 0 0.9048 8.0998 1.4883 H 0 0 0 0 0 0 2.5170 4.6692 3.5654 H 0 0 0 0 0 0 2.2292 5.8403 5.7208 H 0 0 0 0 0 0 1.4868 3.8350 1.9317 H 0 0 0 0 0 0 2.8051 3.4832 -0.5280 H 0 0 0 0 0 0 1.1233 3.8097 -0.9013 H 0 0 0 0 0 0 -0.4747 2.5038 1.1238 H 0 0 0 0 0 0 -1.0744 0.1599 1.6469 H 0 0 0 0 0 0 2.6127 -1.1729 -0.1713 H 0 0 0 0 0 0 3.2050 1.1444 -0.6808 H 0 0 0 0 0 0 0.6652 -3.9809 1.0929 H 0 0 0 0 0 0 1.2753 -3.1143 -0.3115 H 0 0 0 0 0 0 2.1032 -2.9808 1.2592 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 5 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 M END > ZINC03383190 > -26.0713 > 0.000120153 > 1 > 14_R_11_15_47 $$$$ ZINC03383770 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.7493 1.5264 -2.2733 C 0 0 0 0 0 0 2.4058 1.8072 -1.6323 C 0 0 0 0 0 0 1.2886 2.1141 -2.4332 C 0 0 0 0 0 0 0.0420 2.3774 -1.8342 C 0 0 0 0 0 0 -0.1094 2.3403 -0.4336 C 0 0 0 0 0 0 1.0194 2.0328 0.3671 C 0 0 0 0 0 0 2.2671 1.7692 -0.2310 C 0 0 0 0 0 0 -1.3648 2.6108 0.0643 O 0 0 0 0 0 0 -1.5453 2.5801 1.4783 C 0 0 0 0 0 0 -2.9790 2.9037 1.7574 C 0 0 0 0 0 0 -3.8595 3.1596 0.7809 N 0 0 0 0 0 0 -3.6826 3.1672 -0.2099 H 0 0 0 0 0 0 -4.9968 3.3940 1.4395 C 0 0 0 0 0 0 -4.8532 3.2947 2.7639 N 0 0 0 0 0 0 -3.5236 2.9713 2.9741 N 0 0 0 0 0 0 -6.4799 3.7872 0.5833 S 0 0 0 0 0 0 -7.6040 3.9231 2.0186 C 0 0 0 0 0 0 -9.0533 4.2647 1.6709 C 0 0 0 0 0 0 -9.9037 4.2197 2.5564 O 0 0 0 0 0 0 -9.3038 4.5898 0.3905 N 0 0 0 0 0 0 -10.5271 4.9485 -0.2367 C 0 0 0 0 0 0 -11.6662 5.4055 0.4678 C 0 0 0 0 0 0 -12.8397 5.7586 -0.2268 C 0 0 0 0 0 0 -12.8979 5.6583 -1.6364 C 0 0 0 0 0 0 -11.7510 5.2296 -2.3379 C 0 0 0 0 0 0 -10.5770 4.8769 -1.6445 C 0 0 0 0 0 0 -14.1381 6.0407 -2.3944 C 0 0 0 0 0 0 -14.0524 6.5085 -3.5285 O 0 0 0 0 0 0 -15.2847 5.7509 -1.7611 N 0 0 0 0 0 0 -16.6353 5.9826 -2.1305 C 0 0 0 0 0 0 -17.0389 6.6116 -3.3331 C 0 0 0 0 0 0 -18.4057 6.7974 -3.6094 C 0 0 0 0 0 0 -19.3754 6.3594 -2.6903 C 0 0 0 0 0 0 -18.9800 5.7356 -1.4922 C 0 0 0 0 0 0 -17.6061 5.5426 -1.2020 C 0 0 0 0 0 0 -17.1397 4.9430 -0.0480 O 0 0 0 0 0 0 -18.0904 4.4799 0.9002 C 0 0 0 0 0 0 4.3181 2.4509 -2.3752 H 0 0 0 0 0 0 4.3314 0.8294 -1.6697 H 0 0 0 0 0 0 3.6249 1.0886 -3.2642 H 0 0 0 0 0 0 1.3815 2.1499 -3.5091 H 0 0 0 0 0 0 -0.8079 2.6111 -2.4583 H 0 0 0 0 0 0 0.9608 1.9918 1.4439 H 0 0 0 0 0 0 3.1184 1.5380 0.3931 H 0 0 0 0 0 0 -1.3212 1.5921 1.8833 H 0 0 0 0 0 0 -0.9139 3.3198 1.9728 H 0 0 0 0 0 0 -7.5978 2.9806 2.5676 H 0 0 0 0 0 0 -7.2290 4.6892 2.6982 H 0 0 0 0 0 0 -8.4968 4.5102 -0.2111 H 0 0 0 0 0 0 -11.6597 5.5061 1.5429 H 0 0 0 0 0 0 -13.6869 6.1197 0.3381 H 0 0 0 0 0 0 -11.7743 5.1699 -3.4174 H 0 0 0 0 0 0 -9.7166 4.5471 -2.2083 H 0 0 0 0 0 0 -15.1813 5.2983 -0.8658 H 0 0 0 0 0 0 -16.3232 6.9616 -4.0609 H 0 0 0 0 0 0 -18.7075 7.2775 -4.5292 H 0 0 0 0 0 0 -20.4247 6.5031 -2.9042 H 0 0 0 0 0 0 -19.7530 5.4147 -0.8115 H 0 0 0 0 0 0 -18.6983 5.2984 1.2880 H 0 0 0 0 0 0 -18.7412 3.7161 0.4724 H 0 0 0 0 0 0 -17.5671 4.0306 1.7443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 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 47 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 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03383770 > -19.89 > 0.000118558 > 1 $$$$ ZINC03388457 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 7.3904 3.6360 -0.7682 C 0 0 0 0 0 0 5.9196 3.2787 -0.8262 C 0 0 0 0 0 0 5.5258 1.9279 -0.9407 C 0 0 0 0 0 0 4.1579 1.5938 -0.9942 C 0 0 0 0 0 0 3.1890 2.6136 -0.9303 C 0 0 0 0 0 0 3.5736 3.9629 -0.8127 C 0 0 0 0 0 0 4.9422 4.2953 -0.7613 C 0 0 0 0 0 0 1.4498 2.1868 -0.9572 S 0 0 0 0 0 0 1.2713 0.8756 -1.5969 O 0 0 0 0 0 0 0.6627 3.3562 -1.3779 O 0 0 0 0 0 0 1.0599 1.9457 0.7156 N 0 0 0 0 0 0 -0.3146 2.2390 1.1109 C 0 0 0 0 0 0 -1.3656 1.3498 0.4437 C 0 0 0 0 0 0 -1.7249 0.3153 1.0047 O 0 0 0 0 0 0 -1.8510 1.7776 -0.7315 N 0 0 0 0 0 0 -2.8398 1.1624 -1.5471 C 0 0 0 0 0 0 -2.8242 -0.2380 -1.7486 C 0 0 0 0 0 0 -3.7712 -0.8532 -2.5868 C 0 0 0 0 0 0 -4.7376 -0.0738 -3.2454 C 0 0 0 0 0 0 -4.7588 1.3212 -3.0597 C 0 0 0 0 0 0 -3.8218 1.9550 -2.2086 C 0 0 0 0 0 0 -3.8878 3.4485 -2.0256 C 0 0 0 0 0 0 -2.8694 4.1357 -1.9757 O 0 0 0 0 0 0 -5.1207 3.9414 -1.8488 N 0 0 0 0 0 0 -5.4540 5.2791 -1.3646 C 0 0 0 0 0 0 -4.7213 5.7010 -0.1246 C 0 0 0 0 0 0 -4.2046 5.0292 0.9511 C 0 0 0 0 0 0 -3.6280 6.0122 1.8022 C 0 0 0 0 0 0 -3.8396 7.2124 1.1859 C 0 0 0 0 0 0 -4.5096 7.0396 0.0140 O 0 0 0 0 0 0 1.8278 1.2362 1.5610 C 0 0 0 0 0 0 2.8151 1.8859 2.3280 C 0 0 0 0 0 0 3.6258 1.1504 3.2138 C 0 0 0 0 0 0 3.4512 -0.2494 3.3504 C 0 0 0 0 0 0 2.4526 -0.8871 2.5881 C 0 0 0 0 0 0 1.6431 -0.1533 1.7009 C 0 0 0 0 0 0 4.1987 -1.0460 4.1891 O 0 0 0 0 0 0 5.2106 -0.4310 4.9727 C 0 0 0 0 0 0 7.9877 2.9207 -1.3346 H 0 0 0 0 0 0 7.5685 4.6267 -1.1878 H 0 0 0 0 0 0 7.7388 3.6325 0.2648 H 0 0 0 0 0 0 6.2674 1.1430 -0.9867 H 0 0 0 0 0 0 3.8426 0.5633 -1.0752 H 0 0 0 0 0 0 2.8157 4.7315 -0.7627 H 0 0 0 0 0 0 5.2362 5.3315 -0.6727 H 0 0 0 0 0 0 -0.5356 3.2847 0.8939 H 0 0 0 0 0 0 -0.4238 2.1353 2.1914 H 0 0 0 0 0 0 -1.5198 2.6826 -1.0547 H 0 0 0 0 0 0 -2.0748 -0.8507 -1.2672 H 0 0 0 0 0 0 -3.7447 -1.9234 -2.7311 H 0 0 0 0 0 0 -5.4562 -0.5464 -3.8997 H 0 0 0 0 0 0 -5.4965 1.9052 -3.5906 H 0 0 0 0 0 0 -5.8708 3.2710 -1.8863 H 0 0 0 0 0 0 -5.2462 5.9900 -2.1657 H 0 0 0 0 0 0 -6.5273 5.3259 -1.1821 H 0 0 0 0 0 0 -4.2326 3.9595 1.0996 H 0 0 0 0 0 0 -3.1212 5.8612 2.7441 H 0 0 0 0 0 0 -3.5923 8.2360 1.4288 H 0 0 0 0 0 0 2.9604 2.9521 2.2338 H 0 0 0 0 0 0 4.3748 1.6848 3.7768 H 0 0 0 0 0 0 2.3055 -1.9526 2.6849 H 0 0 0 0 0 0 0.8835 -0.6621 1.1231 H 0 0 0 0 0 0 5.9696 0.0390 4.3460 H 0 0 0 0 0 0 4.7917 0.3114 5.6533 H 0 0 0 0 0 0 5.7070 -1.1894 5.5781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 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 46 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 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 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03388457 > -25.4261 > 8.31037e-05 > 1 $$$$ ZINC03394796 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -2.9562 4.7926 -7.2916 C 0 0 0 0 0 0 -2.8488 4.0542 -6.0832 O 0 0 0 0 0 0 -1.6002 3.6195 -5.6956 C 0 0 0 0 0 0 -0.4062 3.8878 -6.4068 C 0 0 0 0 0 0 0.8266 3.4006 -5.9325 C 0 0 0 0 0 0 0.8951 2.6505 -4.7389 C 0 0 0 0 0 0 -0.2972 2.3602 -4.0298 C 0 0 0 0 0 0 -1.5307 2.8527 -4.5163 C 0 0 0 0 0 0 -0.2392 1.5680 -2.9071 O 0 0 0 0 0 0 -1.0122 1.9830 -1.7898 C 0 0 0 0 0 0 -0.3761 1.3848 -0.5199 C 0 0 0 0 0 0 -0.7208 2.1934 0.7452 C 0 0 0 0 0 0 0.3099 1.9881 1.7004 O 0 0 0 0 0 0 0.2390 2.6264 2.9212 C 0 0 0 0 0 0 -0.8848 3.3896 3.3301 C 0 0 0 0 0 0 -0.9191 4.0457 4.5756 C 0 0 0 0 0 0 0.2003 3.9425 5.4334 C 0 0 0 0 0 0 1.3219 3.1893 5.0420 C 0 0 0 0 0 0 1.3473 2.5177 3.8006 C 0 0 0 0 0 0 2.5844 1.7597 3.4462 C 0 0 0 0 0 0 3.6896 2.2956 3.5591 O 0 0 0 0 0 0 2.4590 0.3387 2.9968 C 0 0 0 0 0 0 1.3046 -0.4372 3.2633 C 0 0 0 0 0 0 1.2206 -1.7714 2.8186 C 0 0 0 0 0 0 2.2928 -2.3491 2.1136 C 0 0 0 0 0 0 3.4521 -1.5939 1.8574 C 0 0 0 0 0 0 3.5351 -0.2594 2.3004 C 0 0 0 0 0 0 -2.0600 4.7592 4.8716 O 0 0 0 0 0 0 -2.1244 5.4332 6.1201 C 0 0 0 0 0 0 -0.8562 0.0603 -0.3559 O 0 0 0 0 0 0 2.2317 2.1836 -4.2678 C 0 0 0 0 0 0 3.0198 1.6316 -5.0376 O 0 0 0 0 0 0 2.5951 2.4582 -2.8449 C 0 0 0 0 0 0 2.1129 3.6035 -2.1653 C 0 0 0 0 0 0 2.4683 3.8398 -0.8222 C 0 0 0 0 0 0 3.3137 2.9383 -0.1488 C 0 0 0 0 0 0 3.8061 1.8026 -0.8188 C 0 0 0 0 0 0 3.4528 1.5668 -2.1621 C 0 0 0 0 0 0 -2.3933 5.7255 -7.2402 H 0 0 0 0 0 0 -2.6131 4.2093 -8.1473 H 0 0 0 0 0 0 -4.0014 5.0481 -7.4655 H 0 0 0 0 0 0 -0.4074 4.4623 -7.3207 H 0 0 0 0 0 0 1.7312 3.6099 -6.4866 H 0 0 0 0 0 0 -2.4506 2.6265 -3.9992 H 0 0 0 0 0 0 -2.0570 1.6879 -1.8952 H 0 0 0 0 0 0 -0.9856 3.0730 -1.7333 H 0 0 0 0 0 0 0.7083 1.3656 -0.6404 H 0 0 0 0 0 0 -0.7490 3.2591 0.5130 H 0 0 0 0 0 0 -1.7002 1.9077 1.1320 H 0 0 0 0 0 0 -1.7524 3.4971 2.6988 H 0 0 0 0 0 0 0.2273 4.4338 6.3941 H 0 0 0 0 0 0 2.1757 3.1268 5.7027 H 0 0 0 0 0 0 0.4681 -0.0154 3.8008 H 0 0 0 0 0 0 0.3294 -2.3501 3.0130 H 0 0 0 0 0 0 2.2248 -3.3703 1.7677 H 0 0 0 0 0 0 4.2765 -2.0365 1.3173 H 0 0 0 0 0 0 4.4306 0.3109 2.0962 H 0 0 0 0 0 0 -1.3408 6.1872 6.2070 H 0 0 0 0 0 0 -3.0834 5.9443 6.2041 H 0 0 0 0 0 0 -2.0493 4.7349 6.9548 H 0 0 0 0 0 0 -1.7967 0.0767 -0.2879 H 0 0 0 0 0 0 1.4684 4.3083 -2.6708 H 0 0 0 0 0 0 2.0967 4.7139 -0.3072 H 0 0 0 0 0 0 3.5895 3.1195 0.8804 H 0 0 0 0 0 0 4.4554 1.1102 -0.3030 H 0 0 0 0 0 0 3.8348 0.6911 -2.6688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 50 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 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 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC03394796 > 84.7414 > 5.15153e-05 > 1 $$$$ ZINC03397351 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -2.6283 9.6278 -11.0227 C 0 0 0 0 0 0 -2.9111 8.5117 -10.0334 C 0 0 0 0 0 0 -2.9315 8.7984 -8.6533 C 0 0 0 0 0 0 -3.1898 7.7797 -7.7175 C 0 0 0 0 0 0 -3.4286 6.4551 -8.1442 C 0 0 0 0 0 0 -3.4154 6.1752 -9.5282 C 0 0 0 0 0 0 -3.1558 7.1900 -10.4740 C 0 0 0 0 0 0 -3.1415 6.8440 -11.9522 C 0 0 0 0 0 0 -3.7083 5.3908 -7.1620 C 0 0 0 0 0 0 -4.6409 4.4453 -7.3858 C 0 0 0 0 0 0 -2.9004 5.4254 -6.0366 N 0 0 0 0 0 0 -2.9686 4.4829 -5.0167 N 0 0 0 0 0 0 -2.1114 4.5268 -3.9909 C 0 0 0 0 0 0 -1.2174 5.3678 -3.9082 O 0 0 0 0 0 0 -2.2555 3.4418 -2.9645 C 0 0 0 0 0 0 -3.5273 2.9526 -2.5873 C 0 0 0 0 0 0 -3.6399 1.9607 -1.5929 C 0 0 0 0 0 0 -2.4915 1.4465 -0.9574 C 0 0 0 0 0 0 -1.2160 1.9345 -1.3328 C 0 0 0 0 0 0 -1.1057 2.9326 -2.3230 C 0 0 0 0 0 0 0.2994 1.3467 -0.5576 S 0 0 0 0 0 0 0.2920 -0.1209 -0.4858 O 0 0 0 0 0 0 1.4533 2.0671 -1.1173 O 0 0 0 0 0 0 0.1628 1.8864 1.0680 N 0 0 0 0 0 0 -0.2669 3.0814 1.4997 C 0 0 0 0 0 0 0.1284 4.2808 0.8706 C 0 0 0 0 0 0 -0.3582 5.5151 1.3376 C 0 0 0 0 0 0 -1.2356 5.5522 2.4369 C 0 0 0 0 0 0 -1.6256 4.3564 3.0711 C 0 0 0 0 0 0 -1.1429 3.1075 2.6063 C 0 0 0 0 0 0 -1.4825 1.8901 3.1617 O 0 0 0 0 0 0 -2.4073 1.8779 4.2385 C 0 0 0 0 0 0 -2.7108 0.2612 0.2821 Cl 0 0 0 0 0 0 -3.4694 9.7560 -11.7042 H 0 0 0 0 0 0 -2.4619 10.5781 -10.5148 H 0 0 0 0 0 0 -1.7371 9.4019 -11.6084 H 0 0 0 0 0 0 -2.7524 9.8043 -8.3022 H 0 0 0 0 0 0 -3.2158 8.0263 -6.6662 H 0 0 0 0 0 0 -3.5931 5.1651 -9.8664 H 0 0 0 0 0 0 -3.8976 7.4196 -12.4863 H 0 0 0 0 0 0 -2.1659 7.0643 -12.3859 H 0 0 0 0 0 0 -3.3487 5.7864 -12.1168 H 0 0 0 0 0 0 -5.2348 4.4594 -8.2886 H 0 0 0 0 0 0 -4.8413 3.6463 -6.6903 H 0 0 0 0 0 0 -2.1298 6.0849 -5.9727 H 0 0 0 0 0 0 -3.6666 3.7646 -5.1214 H 0 0 0 0 0 0 -4.4266 3.3472 -3.0390 H 0 0 0 0 0 0 -4.6152 1.5982 -1.3015 H 0 0 0 0 0 0 -0.1283 3.3121 -2.5887 H 0 0 0 0 0 0 -0.1306 1.1411 1.6833 H 0 0 0 0 0 0 0.8114 4.2648 0.0330 H 0 0 0 0 0 0 -0.0528 6.4317 0.8535 H 0 0 0 0 0 0 -1.6066 6.5008 2.7978 H 0 0 0 0 0 0 -2.2964 4.4246 3.9132 H 0 0 0 0 0 0 -2.5865 0.8477 4.5462 H 0 0 0 0 0 0 -2.0191 2.4173 5.1035 H 0 0 0 0 0 0 -3.3670 2.3053 3.9449 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 9 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 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 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 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 25 1 0 0 0 24 50 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 31 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC03397351 > -13.4686 > 8.2159e-05 > 1 $$$$ ZINC03401712 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.3742 -3.9149 -2.0049 C 0 0 0 0 0 0 -1.3204 -4.7685 -1.2893 C 0 0 0 0 0 0 -0.4230 -3.9302 -0.3904 C 0 0 0 0 0 0 0.7441 -3.2724 -0.8444 C 0 0 0 0 0 0 1.5025 -2.5294 0.1065 C 0 0 0 0 0 0 1.0186 -2.4318 1.4463 C 0 0 0 0 0 0 1.6572 -1.6551 2.4539 C 0 0 0 0 0 0 1.1543 -1.6147 3.7667 C 0 0 0 0 0 0 -0.0058 -2.3339 4.0922 C 0 0 0 0 0 0 -0.6594 -3.0771 3.0945 C 0 0 0 0 0 0 -0.1719 -3.1312 1.7748 C 0 0 0 0 0 0 -0.8572 -3.8541 0.8759 N 0 0 0 0 0 0 2.8037 -1.9124 -0.2847 C 0 0 0 0 0 0 2.9650 -1.1394 -1.2286 O 0 0 0 0 0 0 3.7913 -2.3326 0.5176 O 0 0 0 0 0 0 5.1150 -1.8269 0.3786 C 0 0 0 0 0 0 5.8616 -1.9916 1.7074 C 0 0 0 0 0 0 7.0440 -1.6656 1.7720 O 0 0 0 0 0 0 5.1455 -2.4935 2.7317 N 0 0 0 0 0 0 5.4887 -2.7099 4.0926 C 0 0 0 0 0 0 6.7445 -2.3867 4.6601 C 0 0 0 0 0 0 6.9914 -2.6275 6.0260 C 0 0 0 0 0 0 5.9937 -3.2029 6.8469 C 0 0 0 0 0 0 4.7373 -3.5077 6.2818 C 0 0 0 0 0 0 4.4890 -3.2678 4.9169 C 0 0 0 0 0 0 6.2348 -3.4518 8.3094 C 0 0 0 0 0 0 5.3053 -3.3797 9.1113 O 0 0 0 0 0 0 7.4893 -3.8207 8.6090 N 0 0 0 0 0 0 8.1011 -4.1072 9.8571 C 0 0 0 0 0 0 7.4344 -4.0556 11.1052 C 0 0 0 0 0 0 8.1293 -4.3569 12.2907 C 0 0 0 0 0 0 9.4893 -4.7095 12.2391 C 0 0 0 0 0 0 10.1577 -4.7606 11.0015 C 0 0 0 0 0 0 9.4690 -4.4591 9.7999 C 0 0 0 0 0 0 10.0555 -4.4839 8.5492 O 0 0 0 0 0 0 11.4266 -4.8434 8.4574 C 0 0 0 0 0 0 1.1875 -3.3678 -2.3072 C 0 0 0 0 0 0 -1.9070 -3.1608 -2.6383 H 0 0 0 0 0 0 -3.0180 -4.5314 -2.6315 H 0 0 0 0 0 0 -3.0049 -3.3968 -1.2818 H 0 0 0 0 0 0 -0.7314 -5.3510 -1.9957 H 0 0 0 0 0 0 -1.8314 -5.5135 -0.6772 H 0 0 0 0 0 0 2.5301 -1.0560 2.2473 H 0 0 0 0 0 0 1.6515 -1.0218 4.5240 H 0 0 0 0 0 0 -0.4023 -2.3050 5.0975 H 0 0 0 0 0 0 -1.5612 -3.6205 3.3307 H 0 0 0 0 0 0 5.6402 -2.3673 -0.4099 H 0 0 0 0 0 0 5.1223 -0.7661 0.1197 H 0 0 0 0 0 0 4.2023 -2.7449 2.4718 H 0 0 0 0 0 0 7.5360 -1.9444 4.0747 H 0 0 0 0 0 0 7.9526 -2.3513 6.4351 H 0 0 0 0 0 0 3.9583 -3.9298 6.9019 H 0 0 0 0 0 0 3.5168 -3.5143 4.5134 H 0 0 0 0 0 0 8.1155 -3.9032 7.8229 H 0 0 0 0 0 0 6.3919 -3.7883 11.1838 H 0 0 0 0 0 0 7.6149 -4.3164 13.2401 H 0 0 0 0 0 0 10.0213 -4.9406 13.1507 H 0 0 0 0 0 0 11.2013 -5.0338 11.0029 H 0 0 0 0 0 0 11.7354 -4.8208 7.4123 H 0 0 0 0 0 0 12.0602 -4.1425 9.0027 H 0 0 0 0 0 0 11.6000 -5.8540 8.8297 H 0 0 0 0 0 0 1.3054 -2.3720 -2.7354 H 0 0 0 0 0 0 2.1421 -3.8892 -2.3846 H 0 0 0 0 0 0 0.4825 -3.8805 -2.9563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 12 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 13 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 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 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03401712 > -27.2555 > 8.00882e-05 > 1 $$$$ ZINC03402558 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -2.6133 -1.3053 -5.8668 C 0 0 0 0 0 0 -2.1720 -0.8105 -4.5050 C 0 0 0 0 0 0 -2.7377 0.3587 -3.9586 C 0 0 0 0 0 0 -2.3253 0.8196 -2.6939 C 0 0 0 0 0 0 -1.3410 0.1207 -1.9631 C 0 0 0 0 0 0 -0.7799 -1.0532 -2.5138 C 0 0 0 0 0 0 -1.1908 -1.5149 -3.7789 C 0 0 0 0 0 0 -0.9415 0.5735 -0.7558 N 0 0 0 0 0 0 -0.9892 -0.3309 0.3965 C 0 0 0 0 0 0 -1.9605 0.1535 1.4964 C 0 0 0 0 0 0 -1.3522 0.0417 2.8940 C 0 0 0 0 0 0 -1.6951 -0.8842 3.6249 O 0 0 0 0 0 0 -0.4531 0.9881 3.2138 N 0 0 0 0 0 0 0.2810 1.1804 4.4141 C 0 0 0 0 0 0 -0.0385 0.5644 5.6467 C 0 0 0 0 0 0 0.7351 0.8228 6.7947 C 0 0 0 0 0 0 1.8422 1.7021 6.7321 C 0 0 0 0 0 0 2.1456 2.3291 5.5057 C 0 0 0 0 0 0 1.3733 2.0695 4.3580 C 0 0 0 0 0 0 2.6571 2.0313 7.8503 N 0 0 0 0 0 0 2.7972 1.3885 9.0225 C 0 0 0 0 0 0 2.2304 0.3432 9.3264 O 0 0 0 0 0 0 3.7581 2.0274 10.0159 C 0 0 0 0 0 0 -0.2659 2.1647 -0.5025 S 0 0 0 0 0 0 -1.3829 3.1059 -0.6664 O 0 0 0 0 0 0 0.4751 2.0978 0.7687 O 0 0 0 0 0 0 0.8911 2.3431 -1.8587 C 0 0 0 0 0 0 2.1872 1.8068 -1.7374 C 0 0 0 0 0 0 3.0940 1.9260 -2.8096 C 0 0 0 0 0 0 2.7015 2.5792 -3.9979 C 0 0 0 0 0 0 1.3989 3.1108 -4.1132 C 0 0 0 0 0 0 0.4912 2.9936 -3.0418 C 0 0 0 0 0 0 3.6744 2.7023 -5.1524 C 0 0 0 0 0 0 -1.9881 -0.8694 -6.6464 H 0 0 0 0 0 0 -2.5361 -2.3911 -5.9310 H 0 0 0 0 0 0 -3.6501 -1.0310 -6.0641 H 0 0 0 0 0 0 -3.4925 0.9071 -4.5036 H 0 0 0 0 0 0 -2.7765 1.7124 -2.2852 H 0 0 0 0 0 0 -0.0199 -1.5999 -1.9751 H 0 0 0 0 0 0 -0.7475 -2.4109 -4.1886 H 0 0 0 0 0 0 -1.2909 -1.3364 0.1008 H 0 0 0 0 0 0 0.0272 -0.4404 0.7794 H 0 0 0 0 0 0 -2.2562 1.1918 1.3417 H 0 0 0 0 0 0 -2.8857 -0.4225 1.4576 H 0 0 0 0 0 0 -0.2045 1.6078 2.4477 H 0 0 0 0 0 0 -0.8791 -0.1059 5.7428 H 0 0 0 0 0 0 0.4491 0.3387 7.7162 H 0 0 0 0 0 0 2.9778 3.0129 5.4293 H 0 0 0 0 0 0 1.6285 2.5587 3.4286 H 0 0 0 0 0 0 3.2435 2.8409 7.7340 H 0 0 0 0 0 0 3.4438 3.0430 10.2559 H 0 0 0 0 0 0 3.7817 1.4525 10.9424 H 0 0 0 0 0 0 4.7685 2.0547 9.6085 H 0 0 0 0 0 0 2.4746 1.3061 -0.8244 H 0 0 0 0 0 0 4.0883 1.5128 -2.7163 H 0 0 0 0 0 0 1.0892 3.6070 -5.0221 H 0 0 0 0 0 0 -0.5100 3.3917 -3.1211 H 0 0 0 0 0 0 3.4888 3.6128 -5.7232 H 0 0 0 0 0 0 4.7039 2.7357 -4.7944 H 0 0 0 0 0 0 3.5717 1.8494 -5.8238 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 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 24 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 12 2 0 0 0 11 13 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 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 20 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC03402558 > -4.66784 > 0.000138684 > 1 $$$$ ZINC03405725 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -1.3191 -8.8643 -1.8596 C 0 0 0 0 0 0 -1.9935 -8.1805 -0.8147 O 0 0 0 0 0 0 -1.8120 -6.8179 -0.6948 C 0 0 0 0 0 0 -0.9809 -6.0593 -1.5565 C 0 0 0 0 0 0 -0.8399 -4.6717 -1.3769 C 0 0 0 0 0 0 -1.5263 -4.0215 -0.3349 C 0 0 0 0 0 0 -2.3548 -4.7683 0.5265 C 0 0 0 0 0 0 -2.5043 -6.1677 0.3535 C 0 0 0 0 0 0 -3.2983 -6.9557 1.1616 O 0 0 0 0 0 0 -4.0330 -6.3354 2.2050 C 0 0 0 0 0 0 -1.3646 -2.5265 -0.1394 C 0 0 0 0 0 0 -0.1247 -2.1911 0.7070 C 0 0 0 0 0 0 0.0167 -0.7547 0.9212 N 0 0 0 0 0 0 0.4906 0.1018 0.0092 C 0 0 0 0 0 0 0.8601 -0.2384 -1.1110 O 0 0 0 0 0 0 0.6080 1.5286 0.4546 C 0 0 0 0 0 0 -0.3694 2.1217 1.2837 C 0 0 0 0 0 0 -0.2586 3.4777 1.6479 C 0 0 0 0 0 0 0.8170 4.2656 1.1884 C 0 0 0 0 0 0 1.8014 3.6728 0.3536 C 0 0 0 0 0 0 1.6846 2.3143 -0.0072 C 0 0 0 0 0 0 3.2204 4.5523 -0.3371 S 0 0 0 0 0 0 3.4576 5.8239 0.3583 O 0 0 0 0 0 0 4.3124 3.5818 -0.4974 O 0 0 0 0 0 0 2.6887 4.9249 -1.9239 N 0 0 2 0 0 0 1.6448 5.9234 -2.1369 C 0 0 1 0 0 0 1.0774 6.0460 -1.2142 H 0 0 0 0 0 0 2.3046 7.2744 -2.4638 C 0 0 0 0 0 0 1.2943 8.2817 -3.0163 C 0 0 0 0 0 0 0.6612 7.7630 -4.3120 C 0 0 0 0 0 0 0.1636 6.3301 -4.2010 C 0 0 0 0 0 0 0.6357 5.4579 -3.1862 C 0 0 0 0 0 0 0.1301 4.1387 -3.1221 C 0 0 0 0 0 0 -0.8113 3.6835 -4.0636 C 0 0 0 0 0 0 -1.2645 4.5473 -5.0764 C 0 0 0 0 0 0 -0.7793 5.8663 -5.1424 C 0 0 0 0 0 0 0.8281 5.9292 1.6564 Cl 0 0 0 0 0 0 -1.6229 -8.4941 -2.8397 H 0 0 0 0 0 0 -0.2364 -8.7789 -1.7583 H 0 0 0 0 0 0 -1.5710 -9.9237 -1.8157 H 0 0 0 0 0 0 -0.4376 -6.5198 -2.3665 H 0 0 0 0 0 0 -0.2002 -4.1092 -2.0427 H 0 0 0 0 0 0 -2.8693 -4.2483 1.3189 H 0 0 0 0 0 0 -3.3712 -5.8636 2.9324 H 0 0 0 0 0 0 -4.7323 -5.5948 1.8148 H 0 0 0 0 0 0 -4.6148 -7.0917 2.7318 H 0 0 0 0 0 0 -2.2643 -2.1249 0.3284 H 0 0 0 0 0 0 -1.2937 -2.0535 -1.1204 H 0 0 0 0 0 0 0.7752 -2.5831 0.2281 H 0 0 0 0 0 0 -0.1948 -2.6809 1.6787 H 0 0 0 0 0 0 -0.2016 -0.3901 1.8347 H 0 0 0 0 0 0 -1.2211 1.5520 1.6278 H 0 0 0 0 0 0 -1.0154 3.9283 2.2740 H 0 0 0 0 0 0 2.4313 1.8731 -0.6538 H 0 0 0 0 0 0 2.6136 4.1044 -2.5211 H 0 0 0 0 0 0 2.7998 7.6739 -1.5776 H 0 0 0 0 0 0 3.0867 7.1293 -3.2106 H 0 0 0 0 0 0 1.7719 9.2460 -3.1915 H 0 0 0 0 0 0 0.5160 8.4502 -2.2709 H 0 0 0 0 0 0 1.3940 7.7997 -5.1192 H 0 0 0 0 0 0 -0.1612 8.4159 -4.6072 H 0 0 0 0 0 0 0.4557 3.4622 -2.3467 H 0 0 0 0 0 0 -1.1862 2.6715 -4.0084 H 0 0 0 0 0 0 -1.9860 4.1997 -5.8016 H 0 0 0 0 0 0 -1.1349 6.5236 -5.9229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 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 52 1 0 0 0 18 19 1 0 0 0 18 53 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 54 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 55 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC03405725 > 26_S_25_32_28_27 > -2.92225 > 9.82974e-05 > 1 > 25_S_22_26_55 > 26_S_25_32_28_27 $$$$ ZINC03408584 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.1071 1.1244 -5.7406 C 0 0 0 0 0 0 2.0038 1.7740 -4.4001 C 0 0 0 0 0 0 2.9154 2.6252 -3.9294 N 0 0 0 0 0 0 2.4532 3.0028 -2.6904 N 0 0 0 0 0 0 1.3025 2.3482 -2.5161 C 0 0 0 0 0 0 0.9749 1.5537 -3.5563 N 0 0 0 0 0 0 -0.1819 0.6866 -3.7314 C 0 0 0 0 0 0 -1.1678 1.2630 -4.7332 C 0 0 0 0 0 0 -1.7798 2.5111 -4.4884 C 0 0 0 0 0 0 -2.6892 3.0487 -5.4195 C 0 0 0 0 0 0 -2.9934 2.3399 -6.5974 C 0 0 0 0 0 0 -2.3888 1.0922 -6.8434 C 0 0 0 0 0 0 -1.4788 0.5537 -5.9131 C 0 0 0 0 0 0 0.2858 2.4926 -1.0796 S 0 0 0 0 0 0 1.2860 3.6939 -0.1312 C 0 0 0 0 0 0 0.6933 4.0978 1.2193 C 0 0 0 0 0 0 1.3834 4.7467 2.0013 O 0 0 0 0 0 0 -0.5673 3.7000 1.4654 N 0 0 0 0 0 0 -1.3840 3.9136 2.6081 C 0 0 0 0 0 0 -1.1455 4.9283 3.5653 C 0 0 0 0 0 0 -2.0113 5.0887 4.6648 C 0 0 0 0 0 0 -3.1281 4.2367 4.8301 C 0 0 0 0 0 0 -3.3790 3.2445 3.8587 C 0 0 0 0 0 0 -2.5145 3.0836 2.7587 C 0 0 0 0 0 0 -4.0681 4.4004 5.9914 C 0 0 0 0 0 0 -5.2598 4.1231 5.8683 O 0 0 0 0 0 0 -3.4756 4.7809 7.1333 N 0 0 0 0 0 0 -4.0193 5.0658 8.4129 C 0 0 0 0 0 0 -5.3967 4.9886 8.7319 C 0 0 0 0 0 0 -5.8391 5.2924 10.0323 C 0 0 0 0 0 0 -4.9136 5.6749 11.0192 C 0 0 0 0 0 0 -3.5435 5.7556 10.7073 C 0 0 0 0 0 0 -3.0851 5.4522 9.4008 C 0 0 0 0 0 0 -1.7592 5.5115 9.0170 O 0 0 0 0 0 0 -0.7942 5.8865 9.9893 C 0 0 0 0 0 0 2.0278 0.0418 -5.6478 H 0 0 0 0 0 0 1.3139 1.4880 -6.3938 H 0 0 0 0 0 0 3.0667 1.3619 -6.2005 H 0 0 0 0 0 0 0.1658 -0.2953 -4.0531 H 0 0 0 0 0 0 -0.6861 0.5342 -2.7776 H 0 0 0 0 0 0 -1.5529 3.0638 -3.5879 H 0 0 0 0 0 0 -3.1537 4.0059 -5.2302 H 0 0 0 0 0 0 -3.6915 2.7529 -7.3113 H 0 0 0 0 0 0 -2.6250 0.5480 -7.7466 H 0 0 0 0 0 0 -1.0226 -0.4051 -6.1133 H 0 0 0 0 0 0 2.2784 3.2757 0.0424 H 0 0 0 0 0 0 1.4210 4.5992 -0.7241 H 0 0 0 0 0 0 -0.9563 3.1170 0.7388 H 0 0 0 0 0 0 -0.3102 5.6061 3.4705 H 0 0 0 0 0 0 -1.8118 5.8832 5.3693 H 0 0 0 0 0 0 -4.2422 2.6011 3.9607 H 0 0 0 0 0 0 -2.7297 2.3118 2.0341 H 0 0 0 0 0 0 -2.4749 4.8950 7.0837 H 0 0 0 0 0 0 -6.1355 4.6999 8.0004 H 0 0 0 0 0 0 -6.8914 5.2309 10.2699 H 0 0 0 0 0 0 -5.2554 5.9080 12.0174 H 0 0 0 0 0 0 -2.8645 6.0541 11.4906 H 0 0 0 0 0 0 0.1963 5.8803 9.5343 H 0 0 0 0 0 0 -0.9771 6.8941 10.3651 H 0 0 0 0 0 0 -0.7765 5.1856 10.8250 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 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 8 1 0 0 0 7 39 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 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 48 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 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03408584 > -10.8189 > 0.000104409 > 1 $$$$ ZINC03412410 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 9.1376 5.6198 -2.7501 C 0 0 0 0 0 0 8.6688 6.8768 -2.0030 C 0 0 0 0 0 0 8.6508 6.6574 -0.5534 N 0 0 0 0 0 0 9.6979 7.0368 0.2263 C 0 0 0 0 0 0 10.7063 7.5907 -0.2103 O 0 0 0 0 0 0 9.5641 6.7130 1.6904 C 0 0 0 0 0 0 10.6260 7.0241 2.5705 C 0 0 0 0 0 0 10.5420 6.6994 3.9346 C 0 0 0 0 0 0 9.3969 6.0507 4.4228 C 0 0 0 0 0 0 8.3342 5.7391 3.5536 C 0 0 0 0 0 0 8.3840 6.0795 2.1740 C 0 0 0 0 0 0 7.3040 5.7907 1.1697 C 0 0 0 0 0 0 7.4948 6.0608 -0.0873 N 0 0 0 0 0 0 5.9745 5.2031 1.5708 C 0 0 0 0 0 0 5.5879 5.1401 2.7353 O 0 0 0 0 0 0 5.2318 4.7711 0.5294 N 0 0 0 0 0 0 3.9525 4.1536 0.5186 C 0 0 0 0 0 0 3.6078 3.4022 -0.6268 C 0 0 0 0 0 0 2.3505 2.7722 -0.7159 C 0 0 0 0 0 0 1.4293 2.9018 0.3396 C 0 0 0 0 0 0 1.7510 3.6628 1.4788 C 0 0 0 0 0 0 3.0093 4.2905 1.5675 C 0 0 0 0 0 0 -0.1586 2.0791 0.2234 S 0 0 0 0 0 0 -0.6294 2.1358 -1.1675 O 0 0 0 0 0 0 -1.0199 2.4792 1.3455 O 0 0 0 0 0 0 0.2216 0.4173 0.4805 N 0 0 0 0 0 0 0.9622 -0.1555 1.4459 C 0 0 0 0 0 0 1.5727 -1.3997 1.1888 C 0 0 0 0 0 0 2.3621 -2.0266 2.1724 C 0 0 0 0 0 0 2.5485 -1.4178 3.4377 C 0 0 0 0 0 0 1.9254 -0.1810 3.6919 C 0 0 0 0 0 0 1.1354 0.4458 2.7102 C 0 0 0 0 0 0 3.3031 -1.9560 4.4567 O 0 0 0 0 0 0 3.9387 -3.2069 4.2387 C 0 0 0 0 0 0 4.7050 -3.5842 5.5076 C 0 0 0 0 0 0 8.4892 4.7683 -2.5429 H 0 0 0 0 0 0 9.1347 5.7860 -3.8274 H 0 0 0 0 0 0 10.1534 5.3479 -2.4608 H 0 0 0 0 0 0 7.6689 7.1526 -2.3418 H 0 0 0 0 0 0 9.3048 7.7235 -2.2701 H 0 0 0 0 0 0 11.5167 7.5099 2.1954 H 0 0 0 0 0 0 11.3583 6.9387 4.6016 H 0 0 0 0 0 0 9.3309 5.7869 5.4689 H 0 0 0 0 0 0 7.4950 5.2269 3.9940 H 0 0 0 0 0 0 5.6937 4.8642 -0.3639 H 0 0 0 0 0 0 4.3067 3.2949 -1.4435 H 0 0 0 0 0 0 2.0829 2.1907 -1.5859 H 0 0 0 0 0 0 1.0318 3.7642 2.2784 H 0 0 0 0 0 0 3.2259 4.8787 2.4468 H 0 0 0 0 0 0 -0.0160 -0.1582 -0.3098 H 0 0 0 0 0 0 1.4484 -1.8851 0.2320 H 0 0 0 0 0 0 2.8141 -2.9758 1.9307 H 0 0 0 0 0 0 2.0517 0.2899 4.6557 H 0 0 0 0 0 0 0.6579 1.3837 2.9508 H 0 0 0 0 0 0 3.1985 -3.9766 4.0148 H 0 0 0 0 0 0 4.6312 -3.1411 3.3980 H 0 0 0 0 0 0 5.4575 -2.8323 5.7462 H 0 0 0 0 0 0 4.0305 -3.6647 6.3602 H 0 0 0 0 0 0 5.2121 -4.5416 5.3886 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 3 1 0 0 0 2 39 1 0 0 0 2 40 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 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 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 16 45 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 23 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 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 33 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03412410 > 36.6568 > 9.36836e-05 > 1 $$$$ ZINC03414651 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 5.1718 -6.6829 3.9715 C 0 0 0 0 0 0 5.4580 -7.8454 4.7135 C 0 0 0 0 0 0 5.3403 -9.1099 4.1079 C 0 0 0 0 0 0 4.9423 -9.1922 2.7619 C 0 0 0 0 0 0 4.6530 -8.0340 1.9781 C 0 0 0 0 0 0 4.7709 -6.7798 2.6234 C 0 0 0 0 0 0 4.2885 -8.4666 0.6303 C 0 0 0 0 0 0 4.3424 -9.8178 0.6481 C 0 0 0 0 0 0 4.7316 -10.2483 1.9005 N 0 0 0 0 0 0 4.8331 -11.2248 2.1384 H 0 0 0 0 0 0 3.9257 -7.6312 -0.5613 C 0 0 0 0 0 0 5.0716 -7.3857 -1.5727 C 0 0 1 0 0 0 5.4142 -8.3723 -1.8863 H 0 0 0 0 0 0 4.6314 -6.6599 -2.8555 C 0 0 0 0 0 0 4.9022 -7.0447 -3.9913 O 0 0 0 0 0 0 3.9621 -5.5433 -2.5621 O 0 0 0 0 0 0 3.5941 -4.6297 -3.5833 C 0 0 0 0 0 0 3.1411 -3.3117 -2.9474 C 0 0 0 0 0 0 2.3961 -2.5715 -3.5874 O 0 0 0 0 0 0 3.5983 -3.0444 -1.7083 N 0 0 0 0 0 0 3.3543 -1.9173 -0.8762 C 0 0 0 0 0 0 2.9090 -0.6645 -1.3629 C 0 0 0 0 0 0 2.7043 0.4106 -0.4770 C 0 0 0 0 0 0 2.9450 0.2550 0.9001 C 0 0 0 0 0 0 3.4242 -0.9862 1.3920 C 0 0 0 0 0 0 3.6153 -2.0614 0.5036 C 0 0 0 0 0 0 3.7013 -1.1679 2.7285 O 0 0 0 0 0 0 3.8127 0.0384 3.4753 C 0 0 0 0 0 0 2.6459 0.9728 3.1196 C 0 0 0 0 0 0 2.7204 1.3204 1.7417 O 0 0 0 0 0 0 6.2512 -6.7569 -0.9650 N 0 0 0 0 0 0 6.3147 -5.5964 -0.2963 C 0 0 0 0 0 0 5.3797 -4.7994 -0.2459 O 0 0 0 0 0 0 7.5996 -5.2649 0.3500 C 0 0 0 0 0 0 8.1143 -4.0479 0.7158 C 0 0 0 0 0 0 9.3851 -4.1454 1.3575 C 0 0 0 0 0 0 9.8176 -5.4400 1.4873 C 0 0 0 0 0 0 8.6635 -6.5701 0.8297 S 0 0 0 0 0 0 5.2573 -5.7107 4.4353 H 0 0 0 0 0 0 5.7629 -7.7663 5.7467 H 0 0 0 0 0 0 5.5528 -10.0045 4.6737 H 0 0 0 0 0 0 4.5513 -5.8784 2.0704 H 0 0 0 0 0 0 4.1212 -10.4471 -0.2026 H 0 0 0 0 0 0 3.5116 -6.6893 -0.2002 H 0 0 0 0 0 0 3.1032 -8.1307 -1.0747 H 0 0 0 0 0 0 2.7856 -5.0463 -4.1861 H 0 0 0 0 0 0 4.4344 -4.4188 -4.2473 H 0 0 0 0 0 0 4.1534 -3.7895 -1.2889 H 0 0 0 0 0 0 2.7204 -0.5014 -2.4132 H 0 0 0 0 0 0 2.3543 1.3592 -0.8557 H 0 0 0 0 0 0 3.9695 -3.0024 0.8977 H 0 0 0 0 0 0 3.7969 -0.2020 4.5383 H 0 0 0 0 0 0 4.7705 0.5168 3.2655 H 0 0 0 0 0 0 1.6878 0.4954 3.3305 H 0 0 0 0 0 0 2.6920 1.8837 3.7165 H 0 0 0 0 0 0 7.0985 -7.3019 -0.9826 H 0 0 0 0 0 0 7.6173 -3.1038 0.5435 H 0 0 0 0 0 0 9.9243 -3.2738 1.7010 H 0 0 0 0 0 0 10.7324 -5.8008 1.9363 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 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 42 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 31 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 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 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 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 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 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 37 2 0 0 0 36 58 1 0 0 0 37 38 1 0 0 0 37 59 1 0 0 0 M END > ZINC03414651 > 12_S_31_14_11_13 > -17.6747 > 8.24274e-05 > 1 > 12_S_31_14_11_13 $$$$ ZINC03414654 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 4.2568 -11.6852 1.0702 C 0 0 0 0 0 0 4.2716 -12.1598 -0.2562 C 0 0 0 0 0 0 3.9174 -11.3004 -1.3124 C 0 0 0 0 0 0 3.5533 -9.9734 -1.0247 C 0 0 0 0 0 0 3.5295 -9.4593 0.3079 C 0 0 0 0 0 0 3.8897 -10.3516 1.3457 C 0 0 0 0 0 0 3.1171 -8.0590 0.2559 C 0 0 0 0 0 0 2.9061 -7.7828 -1.0506 C 0 0 0 0 0 0 3.1635 -8.9077 -1.8079 N 0 0 0 0 0 0 3.0693 -8.9198 -2.8136 H 0 0 0 0 0 0 2.9604 -7.0866 1.3862 C 0 0 0 0 0 0 4.2771 -6.6222 2.0514 C 0 0 2 0 0 0 4.7413 -7.5239 2.4520 H 0 0 0 0 0 0 4.0752 -5.6801 3.2484 C 0 0 0 0 0 0 4.4190 -5.9473 4.3980 O 0 0 0 0 0 0 3.5078 -4.5330 2.8599 O 0 0 0 0 0 0 3.3210 -3.4645 3.7773 C 0 0 0 0 0 0 3.2270 -2.1339 3.0208 C 0 0 0 0 0 0 2.9642 -1.1151 3.6575 O 0 0 0 0 0 0 3.4316 -2.1595 1.6888 N 0 0 0 0 0 0 3.4789 -1.0798 0.7638 C 0 0 0 0 0 0 3.7445 0.2591 1.1403 C 0 0 0 0 0 0 3.8184 1.2718 0.1649 C 0 0 0 0 0 0 3.6416 0.9642 -1.1961 C 0 0 0 0 0 0 3.3626 -0.3719 -1.5818 C 0 0 0 0 0 0 3.2964 -1.3815 -0.6031 C 0 0 0 0 0 0 3.1655 -0.7087 -2.9020 O 0 0 0 0 0 0 2.8899 0.3976 -3.7535 C 0 0 0 0 0 0 3.8947 1.5245 -3.4682 C 0 0 0 0 0 0 3.7395 1.9735 -2.1267 O 0 0 0 0 0 0 5.2705 -6.0969 1.1041 N 0 0 0 0 0 0 5.0952 -5.1519 0.1685 C 0 0 0 0 0 0 4.0514 -4.5125 0.0544 O 0 0 0 0 0 0 6.2520 -4.8286 -0.6903 C 0 0 0 0 0 0 6.5104 -3.7022 -1.4288 C 0 0 0 0 0 0 7.7366 -3.7754 -2.1547 C 0 0 0 0 0 0 8.3939 -4.9645 -1.9704 C 0 0 0 0 0 0 7.5124 -6.0253 -0.9028 S 0 0 0 0 0 0 4.5261 -12.3467 1.8810 H 0 0 0 0 0 0 4.5522 -13.1823 -0.4624 H 0 0 0 0 0 0 3.9251 -11.6590 -2.3308 H 0 0 0 0 0 0 3.8801 -10.0039 2.3678 H 0 0 0 0 0 0 2.5968 -6.8151 -1.4226 H 0 0 0 0 0 0 2.3207 -7.5547 2.1350 H 0 0 0 0 0 0 2.3968 -6.2264 1.0234 H 0 0 0 0 0 0 4.1493 -3.3857 4.4843 H 0 0 0 0 0 0 2.4079 -3.6252 4.3517 H 0 0 0 0 0 0 3.5423 -3.0899 1.2891 H 0 0 0 0 0 0 3.9085 0.5327 2.1717 H 0 0 0 0 0 0 4.0251 2.2891 0.4617 H 0 0 0 0 0 0 3.0903 -2.3938 -0.9175 H 0 0 0 0 0 0 2.9666 0.0725 -4.7910 H 0 0 0 0 0 0 1.8662 0.7409 -3.5964 H 0 0 0 0 0 0 4.9179 1.1812 -3.6277 H 0 0 0 0 0 0 3.7262 2.3640 -4.1428 H 0 0 0 0 0 0 6.1829 -6.5233 1.1385 H 0 0 0 0 0 0 5.8605 -2.8391 -1.4665 H 0 0 0 0 0 0 8.0833 -2.9646 -2.7799 H 0 0 0 0 0 0 9.3328 -5.2860 -2.3991 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 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 42 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 31 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 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 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 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 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 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 37 2 0 0 0 36 58 1 0 0 0 37 38 1 0 0 0 37 59 1 0 0 0 M END > ZINC03414654 > 12_R_31_14_11_13 > -17.2627 > 0.000125782 > 1 > 12_R_31_14_11_13 $$$$ ZINC03423513 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.2989 -4.0293 -3.3882 C 0 0 0 0 0 0 -1.9479 -4.5478 -2.0018 C 0 0 0 0 0 0 -1.0918 -3.8480 -1.1179 C 0 0 0 0 0 0 -0.8627 -4.3992 0.1747 C 0 0 0 0 0 0 -1.4834 -5.6314 0.5058 C 0 0 0 0 0 0 -2.2961 -6.2461 -0.4680 C 0 0 0 0 0 0 -2.5041 -5.7384 -1.6974 N 0 0 0 0 0 0 -3.1536 -7.7692 -0.1784 S 0 0 0 0 0 0 -4.0987 -8.1887 -1.6802 C 0 0 0 0 0 0 -3.2909 -8.9726 -2.7140 C 0 0 0 0 0 0 -3.8040 -9.9536 -3.2478 O 0 0 0 0 0 0 -2.0646 -8.5064 -3.0102 N 0 0 0 0 0 0 -1.0371 -9.1145 -3.7929 C 0 0 0 0 0 0 -0.9912 -10.5163 -3.9991 C 0 0 0 0 0 0 0.0531 -11.1056 -4.7348 C 0 0 0 0 0 0 1.0777 -10.3052 -5.2665 C 0 0 0 0 0 0 1.0541 -8.9151 -5.0589 C 0 0 0 0 0 0 0.0081 -8.3124 -4.3272 C 0 0 0 0 0 0 0.0490 -6.8013 -4.1495 C 0 0 0 0 0 0 1.0145 -6.3460 -3.0645 C 0 0 0 0 0 0 1.9658 -5.3410 -3.3428 C 0 0 0 0 0 0 2.8688 -4.9214 -2.3464 C 0 0 0 0 0 0 2.8158 -5.4934 -1.0611 C 0 0 0 0 0 0 1.8689 -6.4954 -0.7773 C 0 0 0 0 0 0 0.9737 -6.9231 -1.7762 C 0 0 0 0 0 0 -1.2937 -6.2411 1.8193 C 0 0 0 0 0 0 -1.1391 -6.7207 2.8611 N 0 0 0 0 0 0 -0.0329 -3.6980 1.1591 C 0 0 0 0 0 0 -0.1748 -2.5048 1.8131 C 0 0 0 0 0 0 0.9730 -2.3616 2.6414 C 0 0 0 0 0 0 1.7321 -3.4773 2.4291 C 0 0 0 0 0 0 1.1364 -4.2974 1.5211 O 0 0 0 0 0 0 -0.4650 -2.5469 -1.5362 C 0 0 0 0 0 0 -1.1573 -1.5963 -1.8879 O 0 0 0 0 0 0 0.8711 -2.5152 -1.5280 N 0 0 0 0 0 0 1.6525 -1.3410 -1.8842 C 0 0 0 0 0 0 -1.3974 -3.8236 -3.9655 H 0 0 0 0 0 0 -2.8980 -4.7494 -3.9468 H 0 0 0 0 0 0 -2.8771 -3.1079 -3.3118 H 0 0 0 0 0 0 -4.9417 -8.8077 -1.3728 H 0 0 0 0 0 0 -4.5281 -7.2970 -2.1363 H 0 0 0 0 0 0 -1.8646 -7.5975 -2.6144 H 0 0 0 0 0 0 -1.7468 -11.1692 -3.5883 H 0 0 0 0 0 0 0.0685 -12.1756 -4.8829 H 0 0 0 0 0 0 1.8832 -10.7576 -5.8268 H 0 0 0 0 0 0 1.8513 -8.3072 -5.4616 H 0 0 0 0 0 0 0.3384 -6.3583 -5.1032 H 0 0 0 0 0 0 -0.9430 -6.4079 -3.9452 H 0 0 0 0 0 0 2.0159 -4.8936 -4.3253 H 0 0 0 0 0 0 3.6037 -4.1612 -2.5698 H 0 0 0 0 0 0 3.5068 -5.1739 -0.2939 H 0 0 0 0 0 0 1.8336 -6.9420 0.2068 H 0 0 0 0 0 0 0.2643 -7.7058 -1.5488 H 0 0 0 0 0 0 -1.0055 -1.8222 1.7040 H 0 0 0 0 0 0 1.2113 -1.5475 3.3111 H 0 0 0 0 0 0 2.6749 -3.8305 2.8229 H 0 0 0 0 0 0 1.3684 -3.3583 -1.2727 H 0 0 0 0 0 0 2.7176 -1.5532 -1.7934 H 0 0 0 0 0 0 1.4475 -1.0379 -2.9120 H 0 0 0 0 0 0 1.4117 -0.5049 -1.2258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 28 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 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 2 0 0 0 10 12 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 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 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 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 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 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03423513 > -43.6935 > 0.000170154 > 1 $$$$ ZINC03426280 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 0.5363 -3.3165 -2.9557 C 0 0 0 0 0 0 0.5165 -2.2446 -1.8602 C 0 0 0 0 0 0 1.7188 -1.2948 -1.9478 C 0 0 0 0 0 0 1.6999 -0.2210 -0.8447 C 0 0 0 0 0 0 2.8700 0.6680 -0.9325 N 0 0 0 0 0 0 4.0209 0.3059 -0.2032 C 0 0 0 0 0 0 4.0514 0.3409 1.1635 C 0 0 0 0 0 0 5.1795 -0.0617 1.8816 N 0 0 0 0 0 0 6.3092 -0.5753 1.1996 C 0 0 0 0 0 0 7.3206 -0.9869 1.7633 O 0 0 0 0 0 0 6.2520 -0.6143 -0.1805 N 0 0 0 0 0 0 7.0598 -0.9767 -0.6599 H 0 0 0 0 0 0 5.1791 -0.2067 -0.9562 C 0 0 0 0 0 0 5.2647 -0.3043 -2.1802 O 0 0 0 0 0 0 5.2736 -0.0088 3.3268 C 0 0 0 0 0 0 4.7277 -1.2784 4.0014 C 0 0 0 0 0 0 4.7924 -1.1993 5.5300 C 0 0 0 0 0 0 2.9561 0.7913 1.8899 N 0 0 0 0 0 0 2.8510 1.7463 -1.7577 C 0 0 0 0 0 0 1.9413 1.9691 -2.5547 O 0 0 0 0 0 0 3.9881 2.7151 -1.6763 C 0 0 0 0 0 0 4.9456 2.8943 -2.6260 C 0 0 0 0 0 0 5.8226 3.8300 -2.1067 N 0 0 0 0 0 0 5.4063 4.2680 -0.8864 N 0 0 0 0 0 0 4.2727 3.6281 -0.6264 C 0 0 0 0 0 0 3.5368 3.9307 0.5975 C 0 0 0 0 0 0 3.8489 4.6727 1.7020 C 0 0 0 0 0 0 2.7161 4.6181 2.5615 C 0 0 0 0 0 0 1.7878 3.8477 1.9197 C 0 0 0 0 0 0 2.2827 3.4090 0.7292 O 0 0 0 0 0 0 0.4027 3.4100 2.2530 C 0 0 0 0 0 0 7.0163 4.3315 -2.6893 C 0 0 0 0 0 0 7.6530 3.6268 -3.7372 C 0 0 0 0 0 0 8.8372 4.1248 -4.3160 C 0 0 0 0 0 0 9.3966 5.3307 -3.8528 C 0 0 0 0 0 0 8.7722 6.0378 -2.8081 C 0 0 0 0 0 0 7.5886 5.5401 -2.2285 C 0 0 0 0 0 0 0.5142 -2.8660 -3.9486 H 0 0 0 0 0 0 1.4321 -3.9347 -2.8885 H 0 0 0 0 0 0 -0.3284 -3.9753 -2.8718 H 0 0 0 0 0 0 0.5003 -2.7294 -0.8832 H 0 0 0 0 0 0 -0.4085 -1.6711 -1.9359 H 0 0 0 0 0 0 1.7269 -0.8140 -2.9276 H 0 0 0 0 0 0 2.6419 -1.8726 -1.8832 H 0 0 0 0 0 0 1.6692 -0.7136 0.1274 H 0 0 0 0 0 0 0.7792 0.3631 -0.9054 H 0 0 0 0 0 0 6.3139 0.1819 3.5986 H 0 0 0 0 0 0 4.7360 0.8843 3.6431 H 0 0 0 0 0 0 3.6956 -1.4488 3.6918 H 0 0 0 0 0 0 5.2967 -2.1459 3.6636 H 0 0 0 0 0 0 5.8194 -1.0703 5.8736 H 0 0 0 0 0 0 4.2036 -0.3638 5.9093 H 0 0 0 0 0 0 4.4044 -2.1121 5.9831 H 0 0 0 0 0 0 2.3282 1.4416 1.4306 H 0 0 0 0 0 0 3.0819 0.9881 2.8711 H 0 0 0 0 0 0 5.0788 2.4174 -3.5854 H 0 0 0 0 0 0 4.7816 5.1963 1.8538 H 0 0 0 0 0 0 2.5936 5.0949 3.5234 H 0 0 0 0 0 0 -0.2044 3.3208 1.3515 H 0 0 0 0 0 0 0.4106 2.4419 2.7534 H 0 0 0 0 0 0 -0.0831 4.1287 2.9132 H 0 0 0 0 0 0 7.2496 2.6945 -4.1018 H 0 0 0 0 0 0 9.3183 3.5792 -5.1148 H 0 0 0 0 0 0 10.3051 5.7123 -4.2967 H 0 0 0 0 0 0 9.1993 6.9629 -2.4490 H 0 0 0 0 0 0 7.1178 6.0932 -1.4286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 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 2 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 54 1 0 0 0 18 55 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 56 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 M END > ZINC03426280 > -6.43474 > 6.33314e-05 > 1 $$$$ ZINC03426295 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 7.9919 0.4886 -3.4772 C 0 0 0 0 0 0 9.1845 -0.4124 -3.2312 C 0 0 0 0 0 0 10.4694 0.1463 -3.0642 C 0 0 0 0 0 0 11.5758 -0.6881 -2.8047 C 0 0 0 0 0 0 11.3928 -2.0809 -2.6950 C 0 0 0 0 0 0 10.1155 -2.6439 -2.8911 C 0 0 0 0 0 0 9.0128 -1.8105 -3.1636 C 0 0 0 0 0 0 12.7687 -3.1673 -2.2803 S 0 0 0 0 0 0 13.7627 -3.0730 -3.3581 O 0 0 0 0 0 0 12.2137 -4.4705 -1.8845 O 0 0 0 0 0 0 13.5027 -2.5033 -0.8554 N 0 0 1 0 0 0 14.3765 -1.3240 -0.9595 C 0 0 0 0 0 0 12.8344 -2.6952 0.4433 C 0 0 0 0 0 0 11.6331 -1.7798 0.6703 C 0 0 0 0 0 0 11.8267 -0.6090 0.9910 O 0 0 0 0 0 0 10.4288 -2.3368 0.4740 N 0 0 0 0 0 0 9.1478 -1.7366 0.3455 C 0 0 0 0 0 0 8.8909 -0.3538 0.5043 C 0 0 0 0 0 0 7.6010 0.1738 0.2585 C 0 0 0 0 0 0 6.5693 -0.6992 -0.1410 C 0 0 0 0 0 0 6.8115 -2.0872 -0.2527 C 0 0 0 0 0 0 8.1047 -2.6120 -0.0220 C 0 0 0 0 0 0 8.4303 -3.9473 -0.1604 O 0 0 0 0 0 0 7.4543 -4.8225 -0.7083 C 0 0 0 0 0 0 5.3068 -0.1053 -0.3900 N 0 0 0 0 0 0 4.3390 -0.5013 -1.2294 C 0 0 0 0 0 0 4.3293 -1.5749 -1.8304 O 0 0 0 0 0 0 3.1798 0.4476 -1.3385 C 0 0 0 0 0 0 1.8765 -0.0588 -1.5387 C 0 0 0 0 0 0 0.7794 0.8168 -1.6570 C 0 0 0 0 0 0 0.9787 2.2086 -1.5865 C 0 0 0 0 0 0 2.2760 2.7245 -1.4053 C 0 0 0 0 0 0 3.3738 1.8492 -1.2865 C 0 0 0 0 0 0 7.2795 1.5134 0.3651 O 0 0 0 0 0 0 8.3200 2.4299 0.6758 C 0 0 0 0 0 0 8.0173 0.8827 -4.4933 H 0 0 0 0 0 0 7.0535 -0.0512 -3.3423 H 0 0 0 0 0 0 7.9970 1.3266 -2.7796 H 0 0 0 0 0 0 10.6103 1.2156 -3.1297 H 0 0 0 0 0 0 12.5588 -0.2628 -2.6873 H 0 0 0 0 0 0 9.9817 -3.7130 -2.8136 H 0 0 0 0 0 0 8.0330 -2.2484 -3.2943 H 0 0 0 0 0 0 14.8874 -1.3045 -1.9228 H 0 0 0 0 0 0 13.8091 -0.4007 -0.8451 H 0 0 0 0 0 0 15.1397 -1.3507 -0.1816 H 0 0 0 0 0 0 13.5515 -2.5199 1.2457 H 0 0 0 0 0 0 12.5360 -3.7396 0.5431 H 0 0 0 0 0 0 10.4275 -3.3242 0.2548 H 0 0 0 0 0 0 9.6881 0.3090 0.7909 H 0 0 0 0 0 0 6.0007 -2.7427 -0.5260 H 0 0 0 0 0 0 6.5911 -4.9197 -0.0486 H 0 0 0 0 0 0 7.1223 -4.4861 -1.6918 H 0 0 0 0 0 0 7.8886 -5.8148 -0.8298 H 0 0 0 0 0 0 5.1899 0.8146 0.0056 H 0 0 0 0 0 0 1.7186 -1.1269 -1.6011 H 0 0 0 0 0 0 -0.2144 0.4193 -1.8059 H 0 0 0 0 0 0 0.1372 2.8799 -1.6802 H 0 0 0 0 0 0 2.4288 3.7935 -1.3641 H 0 0 0 0 0 0 4.3633 2.2674 -1.1684 H 0 0 0 0 0 0 8.7457 2.2318 1.6606 H 0 0 0 0 0 0 9.1130 2.4024 -0.0732 H 0 0 0 0 0 0 7.9166 3.4422 0.6902 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 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 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC03426295 > -26.4429 > 4.16626e-05 > 1 > 11_S_8_13_12 $$$$ ZINC03427065 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -3.5824 7.1374 0.0781 C 0 0 0 0 0 0 -4.9923 6.6628 0.3670 C 0 0 0 0 0 0 -6.0833 7.5384 0.2100 C 0 0 0 0 0 0 -7.3909 7.0976 0.4898 C 0 0 0 0 0 0 -7.6262 5.7686 0.9225 C 0 0 0 0 0 0 -6.5315 4.8865 1.0578 C 0 0 0 0 0 0 -5.2169 5.3402 0.7935 C 0 0 0 0 0 0 -6.8324 3.5749 1.5074 N 0 0 0 0 0 0 -6.1123 2.4501 1.3871 C 0 0 0 0 0 0 -5.0096 2.3738 0.8429 O 0 0 0 0 0 0 -6.7363 1.2304 2.0018 C 0 0 0 0 0 0 -8.0954 0.9329 1.7513 C 0 0 0 0 0 0 -8.6823 -0.2335 2.2808 C 0 0 0 0 0 0 -10.0385 -0.5256 2.0276 C 0 0 0 0 0 0 -10.6208 -1.6924 2.5601 C 0 0 0 0 0 0 -9.8496 -2.5703 3.3462 C 0 0 0 0 0 0 -8.4940 -2.2842 3.6001 C 0 0 0 0 0 0 -7.9059 -1.1180 3.0677 C 0 0 0 0 0 0 -6.5497 -0.8280 3.3157 C 0 0 0 0 0 0 -5.9587 0.3397 2.7837 C 0 0 0 0 0 0 -4.6487 0.6488 3.0575 O 0 0 0 0 0 0 -3.6951 -0.3732 2.7876 C 0 0 0 0 0 0 -2.3694 0.2802 2.3880 C 0 0 0 0 0 0 -1.3098 -0.2614 2.7024 O 0 0 0 0 0 0 -2.4644 1.4175 1.6757 N 0 0 0 0 0 0 -1.4405 2.2715 1.1838 C 0 0 0 0 0 0 -1.7893 3.1747 0.1588 C 0 0 0 0 0 0 -0.8336 4.0662 -0.3610 C 0 0 0 0 0 0 0.4795 4.0709 0.1445 C 0 0 0 0 0 0 0.8436 3.1858 1.1872 C 0 0 0 0 0 0 -0.1205 2.2885 1.6956 C 0 0 0 0 0 0 2.1503 3.1159 1.7451 N 0 0 0 0 0 0 3.1499 4.0126 1.6932 C 0 0 0 0 0 0 3.0875 5.1072 1.1397 O 0 0 0 0 0 0 4.4355 3.6117 2.4034 C 0 0 0 0 0 0 -8.8765 5.2652 1.2256 O 0 0 0 0 0 0 -9.9958 6.1302 1.0969 C 0 0 0 0 0 0 -2.8529 6.5813 0.6687 H 0 0 0 0 0 0 -3.3460 6.9958 -0.9767 H 0 0 0 0 0 0 -3.4700 8.1952 0.3174 H 0 0 0 0 0 0 -5.9213 8.5548 -0.1193 H 0 0 0 0 0 0 -8.1970 7.8035 0.3652 H 0 0 0 0 0 0 -4.3649 4.6910 0.9249 H 0 0 0 0 0 0 -7.7483 3.4759 1.9168 H 0 0 0 0 0 0 -8.6878 1.5920 1.1329 H 0 0 0 0 0 0 -10.6387 0.1411 1.4256 H 0 0 0 0 0 0 -11.6602 -1.9142 2.3652 H 0 0 0 0 0 0 -10.2976 -3.4648 3.7543 H 0 0 0 0 0 0 -7.9100 -2.9643 4.2031 H 0 0 0 0 0 0 -5.9642 -1.4961 3.9296 H 0 0 0 0 0 0 -4.0170 -1.0229 1.9715 H 0 0 0 0 0 0 -3.5513 -0.9912 3.6746 H 0 0 0 0 0 0 -3.4176 1.6901 1.4394 H 0 0 0 0 0 0 -2.7918 3.1841 -0.2451 H 0 0 0 0 0 0 -1.1062 4.7466 -1.1541 H 0 0 0 0 0 0 1.1914 4.7583 -0.2874 H 0 0 0 0 0 0 0.1614 1.6225 2.4965 H 0 0 0 0 0 0 2.3372 2.2920 2.2940 H 0 0 0 0 0 0 4.2570 3.4746 3.4698 H 0 0 0 0 0 0 4.8304 2.6846 1.9880 H 0 0 0 0 0 0 5.1927 4.3870 2.2829 H 0 0 0 0 0 0 -9.9127 6.9918 1.7608 H 0 0 0 0 0 0 -10.1172 6.4751 0.0691 H 0 0 0 0 0 0 -10.9018 5.5900 1.3713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 18 1 0 0 0 13 14 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 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 29 56 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03427065 > 8.84664 > 6.0629e-05 > 1 $$$$ ZINC03428003 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 7.9198 5.1849 1.0407 C 0 0 0 0 0 0 7.0852 5.5163 2.2894 C 0 0 0 0 0 0 6.9451 7.0375 2.4486 C 0 0 0 0 0 0 5.6980 4.8450 2.2644 C 0 0 0 0 0 0 5.7476 3.3054 2.3359 C 0 0 0 0 0 0 4.3995 2.7198 2.4241 N 0 0 0 0 0 0 3.7104 2.5116 1.2175 C 0 0 0 0 0 0 4.0239 1.4792 0.3782 C 0 0 0 0 0 0 3.3510 1.2996 -0.8346 N 0 0 0 0 0 0 2.3307 2.2048 -1.2191 C 0 0 0 0 0 0 1.6932 2.1088 -2.2657 O 0 0 0 0 0 0 2.0365 3.2408 -0.3517 N 0 0 0 0 0 0 1.3088 3.8790 -0.6286 H 0 0 0 0 0 0 2.6588 3.4765 0.8633 C 0 0 0 0 0 0 2.3231 4.4592 1.5243 O 0 0 0 0 0 0 3.6908 0.2985 -1.8277 C 0 0 0 0 0 0 4.4389 0.8288 -3.0439 C 0 0 0 0 0 0 4.0122 0.4851 -4.3436 C 0 0 0 0 0 0 4.7063 0.9713 -5.4687 C 0 0 0 0 0 0 5.8319 1.8004 -5.2991 C 0 0 0 0 0 0 6.2633 2.1439 -4.0034 C 0 0 0 0 0 0 5.5691 1.6586 -2.8783 C 0 0 0 0 0 0 5.0268 0.5764 0.7241 N 0 0 0 0 0 0 3.8037 2.3517 3.5844 C 0 0 0 0 0 0 2.7638 1.6902 3.5921 O 0 0 0 0 0 0 4.4528 2.7498 4.9256 C 0 0 0 0 0 0 3.4765 2.6961 6.0694 C 0 0 0 0 0 0 2.8138 3.7596 6.6391 C 0 0 0 0 0 0 1.9990 3.3725 7.6687 O 0 0 0 0 0 0 2.1140 2.0017 7.7658 C 0 0 0 0 0 0 3.0220 1.5350 6.7832 C 0 0 0 0 0 0 3.2546 0.1423 6.7396 C 0 0 0 0 0 0 2.6086 -0.7308 7.6436 C 0 0 0 0 0 0 1.7083 -0.2311 8.6211 C 0 0 0 0 0 0 1.4645 1.1539 8.6756 C 0 0 0 0 0 0 1.0423 -1.0141 9.5363 O 0 0 0 0 0 0 1.2400 -2.4192 9.4862 C 0 0 0 0 0 0 8.8795 5.7025 1.0625 H 0 0 0 0 0 0 8.1371 4.1196 0.9673 H 0 0 0 0 0 0 7.4054 5.4848 0.1269 H 0 0 0 0 0 0 7.6264 5.1495 3.1631 H 0 0 0 0 0 0 6.4013 7.2927 3.3588 H 0 0 0 0 0 0 7.9209 7.5208 2.5078 H 0 0 0 0 0 0 6.4078 7.4781 1.6078 H 0 0 0 0 0 0 5.1624 5.1564 1.3662 H 0 0 0 0 0 0 5.1074 5.2242 3.0992 H 0 0 0 0 0 0 6.3791 2.9809 3.1634 H 0 0 0 0 0 0 6.2394 2.9221 1.4416 H 0 0 0 0 0 0 2.7492 -0.1744 -2.1157 H 0 0 0 0 0 0 4.2732 -0.4825 -1.3457 H 0 0 0 0 0 0 3.1443 -0.1433 -4.4830 H 0 0 0 0 0 0 4.3718 0.7109 -6.4624 H 0 0 0 0 0 0 6.3623 2.1745 -6.1628 H 0 0 0 0 0 0 7.1260 2.7808 -3.8727 H 0 0 0 0 0 0 5.9058 1.9250 -1.8869 H 0 0 0 0 0 0 5.1299 -0.2895 0.2167 H 0 0 0 0 0 0 5.3254 0.5313 1.6879 H 0 0 0 0 0 0 5.2878 2.0760 5.1164 H 0 0 0 0 0 0 4.8687 3.7536 4.8551 H 0 0 0 0 0 0 2.8147 4.8213 6.4349 H 0 0 0 0 0 0 3.9245 -0.2532 5.9933 H 0 0 0 0 0 0 2.8182 -1.7867 7.5630 H 0 0 0 0 0 0 0.7833 1.5634 9.4038 H 0 0 0 0 0 0 0.6377 -2.8948 10.2600 H 0 0 0 0 0 0 0.9280 -2.8313 8.5256 H 0 0 0 0 0 0 2.2824 -2.6814 9.6721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 14 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 9 16 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 16 17 1 0 0 0 16 49 1 0 0 0 16 50 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 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 55 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 M END > ZINC03428003 > 5.93033 > 5.50604e-05 > 1 $$$$ ZINC03428438 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -1.5834 -7.4867 2.0345 C 0 0 0 0 0 0 -0.9310 -7.7658 0.8045 O 0 0 0 0 0 0 -0.1762 -6.7678 0.2273 C 0 0 0 0 0 0 0.0092 -5.4839 0.7894 C 0 0 0 0 0 0 0.7997 -4.5288 0.1262 C 0 0 0 0 0 0 1.4133 -4.8266 -1.1113 C 0 0 0 0 0 0 1.2399 -6.1109 -1.6821 C 0 0 0 0 0 0 0.4425 -7.0661 -1.0017 C 0 0 0 0 0 0 1.8700 -6.3678 -2.8838 O 0 0 0 0 0 0 1.6896 -7.6402 -3.4874 C 0 0 0 0 0 0 2.2604 -3.8298 -1.7934 C 0 0 0 0 0 0 2.8557 -2.7740 -1.2036 C 0 0 0 0 0 0 3.6311 -1.8221 -1.9882 C 0 0 0 0 0 0 4.0527 -2.0797 -3.1179 O 0 0 0 0 0 0 3.9622 -0.6625 -1.3553 N 0 0 0 0 0 0 3.4123 -0.1163 -0.0929 C 0 0 0 0 0 0 1.9144 -0.2618 0.1638 C 0 0 0 0 0 0 1.4571 -0.6350 1.4463 C 0 0 0 0 0 0 0.0788 -0.7866 1.6930 C 0 0 0 0 0 0 -0.8508 -0.5589 0.6607 C 0 0 0 0 0 0 -0.4017 -0.1713 -0.6159 C 0 0 0 0 0 0 0.9758 -0.0172 -0.8626 C 0 0 0 0 0 0 4.8800 0.1804 -1.9999 C 0 0 0 0 0 0 6.2148 0.1207 -1.7152 C 0 0 0 0 0 0 7.1294 0.9695 -2.3463 N 0 0 0 0 0 0 6.6746 1.9233 -3.2909 C 0 0 0 0 0 0 7.4177 2.6986 -3.8887 O 0 0 0 0 0 0 5.3179 1.9602 -3.5575 N 0 0 0 0 0 0 5.0013 2.6356 -4.2338 H 0 0 0 0 0 0 4.3588 1.1469 -2.9760 C 0 0 0 0 0 0 3.1787 1.3022 -3.2856 O 0 0 0 0 0 0 8.5459 1.0330 -2.0406 C 0 0 0 0 0 0 8.9735 2.2431 -1.2206 C 0 0 0 0 0 0 10.0710 3.0269 -1.6336 C 0 0 0 0 0 0 10.4701 4.1434 -0.8732 C 0 0 0 0 0 0 9.7756 4.4790 0.3050 C 0 0 0 0 0 0 8.6810 3.6978 0.7227 C 0 0 0 0 0 0 8.2812 2.5819 -0.0379 C 0 0 0 0 0 0 6.6868 -0.7881 -0.7704 N 0 0 0 0 0 0 -0.8662 -7.2490 2.8212 H 0 0 0 0 0 0 -2.2938 -6.6653 1.9315 H 0 0 0 0 0 0 -2.1419 -8.3668 2.3531 H 0 0 0 0 0 0 -0.4462 -5.2031 1.7262 H 0 0 0 0 0 0 0.9058 -3.5513 0.5719 H 0 0 0 0 0 0 0.2854 -8.0541 -1.4041 H 0 0 0 0 0 0 2.0753 -8.4403 -2.8542 H 0 0 0 0 0 0 0.6394 -7.8296 -3.7132 H 0 0 0 0 0 0 2.2390 -7.6718 -4.4282 H 0 0 0 0 0 0 2.3760 -3.9647 -2.8611 H 0 0 0 0 0 0 2.7607 -2.6509 -0.1388 H 0 0 0 0 0 0 3.6348 0.9498 -0.0185 H 0 0 0 0 0 0 3.9605 -0.5833 0.7263 H 0 0 0 0 0 0 2.1595 -0.8123 2.2480 H 0 0 0 0 0 0 -0.2666 -1.0760 2.6750 H 0 0 0 0 0 0 -1.9086 -0.6755 0.8479 H 0 0 0 0 0 0 -1.1133 0.0089 -1.4088 H 0 0 0 0 0 0 1.3040 0.2810 -1.8482 H 0 0 0 0 0 0 8.8296 0.1176 -1.5275 H 0 0 0 0 0 0 9.0641 1.0019 -3.0017 H 0 0 0 0 0 0 10.6040 2.7818 -2.5410 H 0 0 0 0 0 0 11.3072 4.7447 -1.1969 H 0 0 0 0 0 0 10.0812 5.3368 0.8864 H 0 0 0 0 0 0 8.1473 3.9556 1.6259 H 0 0 0 0 0 0 7.4414 1.9858 0.2885 H 0 0 0 0 0 0 6.1178 -1.5913 -0.5418 H 0 0 0 0 0 0 7.6783 -0.9564 -0.6864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 45 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 57 1 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 32 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 31 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC03428438 > 0.854912 > 7.12468e-05 > 1 $$$$ ZINC03431256 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -1.2220 5.9594 4.9606 C 0 0 0 0 0 0 -1.0748 4.7689 4.0119 C 0 0 0 0 0 0 -1.8794 3.7040 4.4994 O 0 0 0 0 0 0 -1.8053 2.4861 3.8636 C 0 0 0 0 0 0 -2.4183 1.3943 4.5125 C 0 0 0 0 0 0 -2.4004 0.1102 3.9336 C 0 0 0 0 0 0 -1.7711 -0.0819 2.6900 C 0 0 0 0 0 0 -1.1574 0.9964 2.0261 C 0 0 0 0 0 0 -1.1713 2.2786 2.6118 C 0 0 0 0 0 0 -1.8423 -1.6888 1.9015 S 0 0 0 0 0 0 -2.0393 -2.7291 2.9201 O 0 0 0 0 0 0 -0.7939 -1.7900 0.8757 O 0 0 0 0 0 0 -3.3355 -1.6001 1.0533 N 0 0 0 0 0 0 -3.6922 -0.6187 0.2036 C 0 0 0 0 0 0 -3.0675 -0.5914 -1.0612 C 0 0 0 0 0 0 -3.3669 0.4197 -1.9906 C 0 0 0 0 0 0 -4.2967 1.4199 -1.6607 C 0 0 0 0 0 0 -4.9216 1.4082 -0.3998 C 0 0 0 0 0 0 -4.6334 0.3964 0.5501 C 0 0 0 0 0 0 -5.2989 0.4516 1.8899 C 0 0 0 0 0 0 -5.4728 -0.5305 2.6134 O 0 0 0 0 0 0 -5.6120 1.7041 2.2541 O 0 0 0 0 0 0 -6.1703 1.9531 3.5409 C 0 0 0 0 0 0 -6.1142 3.4525 3.8369 C 0 0 0 0 0 0 -6.9566 3.9501 4.5799 O 0 0 0 0 0 0 -5.1194 4.1339 3.2411 N 0 0 0 0 0 0 -4.7960 5.5139 3.3093 C 0 0 0 0 0 0 -3.9787 6.0365 2.2855 C 0 0 0 0 0 0 -3.5816 7.3867 2.3064 C 0 0 0 0 0 0 -3.9951 8.2353 3.3549 C 0 0 0 0 0 0 -4.8129 7.7155 4.3796 C 0 0 0 0 0 0 -5.2086 6.3643 4.3618 C 0 0 0 0 0 0 -3.5579 9.6928 3.3929 C 0 0 0 0 0 0 -2.0368 9.8136 3.5669 C 0 0 0 0 0 0 -4.0542 10.4651 2.1614 C 0 0 0 0 0 0 -2.2617 6.2791 5.0264 H 0 0 0 0 0 0 -0.8881 5.7022 5.9657 H 0 0 0 0 0 0 -0.6335 6.8095 4.6162 H 0 0 0 0 0 0 -0.0277 4.4657 3.9639 H 0 0 0 0 0 0 -1.3906 5.0591 3.0096 H 0 0 0 0 0 0 -2.9027 1.5458 5.4667 H 0 0 0 0 0 0 -2.8784 -0.7245 4.4266 H 0 0 0 0 0 0 -0.6918 0.8326 1.0645 H 0 0 0 0 0 0 -0.6952 3.0867 2.0776 H 0 0 0 0 0 0 -4.0779 -1.8658 1.6874 H 0 0 0 0 0 0 -2.3464 -1.3544 -1.3228 H 0 0 0 0 0 0 -2.8823 0.4238 -2.9564 H 0 0 0 0 0 0 -4.5314 2.1957 -2.3760 H 0 0 0 0 0 0 -5.6358 2.1876 -0.1745 H 0 0 0 0 0 0 -7.2045 1.6067 3.5749 H 0 0 0 0 0 0 -5.6164 1.4337 4.3254 H 0 0 0 0 0 0 -4.5576 3.5769 2.6165 H 0 0 0 0 0 0 -3.6449 5.4055 1.4751 H 0 0 0 0 0 0 -2.9534 7.7683 1.5152 H 0 0 0 0 0 0 -5.1371 8.3468 5.1941 H 0 0 0 0 0 0 -5.8183 5.9992 5.1747 H 0 0 0 0 0 0 -4.0194 10.1550 4.2671 H 0 0 0 0 0 0 -1.7080 9.3038 4.4731 H 0 0 0 0 0 0 -1.4980 9.3764 2.7262 H 0 0 0 0 0 0 -1.7323 10.8573 3.6485 H 0 0 0 0 0 0 -5.1397 10.4034 2.0757 H 0 0 0 0 0 0 -3.7900 11.5208 2.2274 H 0 0 0 0 0 0 -3.6262 10.0754 1.2378 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 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 45 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 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 48 1 0 0 0 18 19 1 0 0 0 18 49 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 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC03431256 > -10.7583 > 9.50125e-05 > 1 $$$$ ZINC03431302 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 5.5678 -2.0600 3.4140 C 0 0 0 0 0 0 5.9524 -3.2542 2.5395 C 0 0 0 0 0 0 5.1922 -4.3795 2.9579 O 0 0 0 0 0 0 5.4744 -5.6028 2.3953 C 0 0 0 0 0 0 4.8972 -6.7322 3.0119 C 0 0 0 0 0 0 5.1238 -8.0255 2.5016 C 0 0 0 0 0 0 5.9276 -8.1899 1.3586 C 0 0 0 0 0 0 6.5083 -7.0742 0.7275 C 0 0 0 0 0 0 6.2852 -5.7821 1.2453 C 0 0 0 0 0 0 6.1278 -9.8209 0.6456 S 0 0 0 0 0 0 5.9100 -10.8409 1.6802 O 0 0 0 0 0 0 7.3053 -9.8414 -0.2346 O 0 0 0 0 0 0 4.7564 -9.9261 -0.3866 N 0 0 0 0 0 0 4.4140 -9.0218 -1.3232 C 0 0 0 0 0 0 5.1913 -8.9743 -2.4998 C 0 0 0 0 0 0 4.9121 -8.0376 -3.5100 C 0 0 0 0 0 0 3.8492 -7.1331 -3.3507 C 0 0 0 0 0 0 3.0706 -7.1651 -2.1787 C 0 0 0 0 0 0 3.3362 -8.1028 -1.1495 C 0 0 0 0 0 0 2.5010 -8.0694 0.0921 C 0 0 0 0 0 0 2.3338 -9.0371 0.8361 O 0 0 0 0 0 0 2.0208 -6.8440 0.3519 O 0 0 0 0 0 0 1.2804 -6.6070 1.5457 C 0 0 0 0 0 0 1.1577 -5.0999 1.7756 C 0 0 0 0 0 0 0.1890 -4.6623 2.3916 O 0 0 0 0 0 0 2.1470 -4.3432 1.2678 N 0 0 0 0 0 0 2.3250 -2.9362 1.3080 C 0 0 0 0 0 0 1.7100 -2.0952 2.2626 C 0 0 0 0 0 0 1.9664 -0.7109 2.2604 C 0 0 0 0 0 0 2.8464 -0.1325 1.3157 C 0 0 0 0 0 0 3.4576 -0.9838 0.3656 C 0 0 0 0 0 0 3.2012 -2.3677 0.3629 C 0 0 0 0 0 0 3.1033 1.2013 1.3243 N 0 0 0 0 0 0 2.2794 2.1601 2.0573 C 0 0 0 0 0 0 4.2222 1.8010 0.6010 C 0 0 0 0 0 0 5.7915 -2.2551 4.4628 H 0 0 0 0 0 0 6.1104 -1.1634 3.1145 H 0 0 0 0 0 0 4.5025 -1.8451 3.3355 H 0 0 0 0 0 0 7.0203 -3.4543 2.6415 H 0 0 0 0 0 0 5.7487 -3.0229 1.4938 H 0 0 0 0 0 0 4.2789 -6.6024 3.8887 H 0 0 0 0 0 0 4.6743 -8.8903 2.9690 H 0 0 0 0 0 0 7.1108 -7.2187 -0.1581 H 0 0 0 0 0 0 6.7412 -4.9453 0.7385 H 0 0 0 0 0 0 3.9693 -10.2489 0.1613 H 0 0 0 0 0 0 6.0150 -9.6637 -2.6297 H 0 0 0 0 0 0 5.5149 -8.0174 -4.4066 H 0 0 0 0 0 0 3.6302 -6.4153 -4.1288 H 0 0 0 0 0 0 2.2565 -6.4605 -2.0848 H 0 0 0 0 0 0 1.7743 -7.0415 2.4172 H 0 0 0 0 0 0 0.2873 -7.0523 1.4663 H 0 0 0 0 0 0 2.8300 -4.8638 0.7398 H 0 0 0 0 0 0 1.0482 -2.4900 3.0185 H 0 0 0 0 0 0 1.4848 -0.1078 3.0142 H 0 0 0 0 0 0 4.1275 -0.5889 -0.3820 H 0 0 0 0 0 0 3.6877 -2.9869 -0.3758 H 0 0 0 0 0 0 2.5100 2.1254 3.1228 H 0 0 0 0 0 0 2.4354 3.1831 1.7125 H 0 0 0 0 0 0 1.2189 1.9397 1.9272 H 0 0 0 0 0 0 3.9952 1.8693 -0.4637 H 0 0 0 0 0 0 4.4510 2.8049 0.9609 H 0 0 0 0 0 0 5.1277 1.2055 0.7239 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 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 45 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 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 48 1 0 0 0 18 19 1 0 0 0 18 49 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 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC03431302 > -9.68385 > 0.000105002 > 1 $$$$ ZINC03431998 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 6.1723 3.1819 -4.7600 C 0 0 0 0 0 0 5.7981 2.8684 -3.3070 C 0 0 0 0 0 0 4.5279 3.6035 -2.8578 C 0 0 0 0 0 0 4.1500 3.2862 -1.3997 C 0 0 0 0 0 0 2.9202 3.9864 -0.9935 N 0 0 0 0 0 0 1.7032 3.3052 -1.1690 C 0 0 0 0 0 0 1.3504 2.2600 -0.3628 C 0 0 0 0 0 0 0.1404 1.5848 -0.5329 N 0 0 0 0 0 0 -0.7656 1.9947 -1.5423 C 0 0 0 0 0 0 -1.8663 1.4789 -1.7224 O 0 0 0 0 0 0 -0.3710 3.0342 -2.3645 N 0 0 0 0 0 0 -1.0108 3.3154 -3.0895 H 0 0 0 0 0 0 0.8234 3.7303 -2.2691 C 0 0 0 0 0 0 1.0595 4.6224 -3.0821 O 0 0 0 0 0 0 -0.2875 0.4813 0.3020 C 0 0 0 0 0 0 -1.0511 0.9500 1.5526 C 0 0 0 0 0 0 -1.4613 -0.2172 2.4561 C 0 0 0 0 0 0 2.1697 1.8703 0.6932 N 0 0 0 0 0 0 2.9706 5.2622 -0.5290 C 0 0 0 0 0 0 4.0113 5.9184 -0.5125 O 0 0 0 0 0 0 1.7120 5.9008 -0.0039 C 0 0 0 0 0 0 0.9926 5.3309 1.0700 C 0 0 0 0 0 0 -0.1815 5.9483 1.5377 C 0 0 0 0 0 0 -0.6310 7.1441 0.9465 C 0 0 0 0 0 0 0.0875 7.7465 -0.1102 C 0 0 0 0 0 0 1.2645 7.1136 -0.5683 C 0 0 0 0 0 0 -0.3780 9.0057 -0.7211 C 0 0 0 0 0 0 0.5360 10.0308 -1.0520 C 0 0 0 0 0 0 0.0948 11.2342 -1.6357 C 0 0 0 0 0 0 -1.2785 11.4396 -1.8927 C 0 0 0 0 0 0 -2.1945 10.4171 -1.5786 C 0 0 0 0 0 0 -1.7482 9.2157 -0.9942 C 0 0 0 0 0 0 -1.7408 12.5883 -2.4890 O 0 0 0 0 0 0 -1.5646 13.7901 -1.9000 C 0 0 0 0 0 0 -1.0242 14.0050 -0.8155 O 0 0 0 0 0 0 -2.1271 14.9285 -2.7364 C 0 0 0 0 0 0 7.0778 2.6497 -5.0530 H 0 0 0 0 0 0 5.3776 2.8872 -5.4460 H 0 0 0 0 0 0 6.3555 4.2480 -4.8987 H 0 0 0 0 0 0 6.6292 3.1426 -2.6557 H 0 0 0 0 0 0 5.6604 1.7920 -3.1961 H 0 0 0 0 0 0 3.7024 3.3367 -3.5195 H 0 0 0 0 0 0 4.6751 4.6789 -2.9726 H 0 0 0 0 0 0 4.9741 3.5526 -0.7345 H 0 0 0 0 0 0 4.0224 2.2084 -1.2929 H 0 0 0 0 0 0 -0.8831 -0.2004 -0.3088 H 0 0 0 0 0 0 0.6087 -0.0824 0.5586 H 0 0 0 0 0 0 -0.4389 1.6501 2.1223 H 0 0 0 0 0 0 -1.9446 1.4993 1.2513 H 0 0 0 0 0 0 -0.5912 -0.7714 2.8090 H 0 0 0 0 0 0 -2.0047 0.1407 3.3311 H 0 0 0 0 0 0 -2.1112 -0.9145 1.9261 H 0 0 0 0 0 0 3.0731 2.2953 0.8534 H 0 0 0 0 0 0 1.9152 1.1191 1.3182 H 0 0 0 0 0 0 1.3384 4.4220 1.5410 H 0 0 0 0 0 0 -0.7346 5.5106 2.3562 H 0 0 0 0 0 0 -1.5280 7.6135 1.3237 H 0 0 0 0 0 0 1.8277 7.5500 -1.3817 H 0 0 0 0 0 0 1.5892 9.9007 -0.8494 H 0 0 0 0 0 0 0.8133 12.0036 -1.8780 H 0 0 0 0 0 0 -3.2454 10.5543 -1.7863 H 0 0 0 0 0 0 -2.4677 8.4437 -0.7649 H 0 0 0 0 0 0 -3.2005 14.8006 -2.8724 H 0 0 0 0 0 0 -1.9498 15.8835 -2.2421 H 0 0 0 0 0 0 -1.6489 14.9486 -3.7151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 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 2 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 16 48 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 53 1 0 0 0 18 54 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 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 58 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC03431998 > 5.79866 > 7.92373e-05 > 1 $$$$ ZINC03432011 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 2.9187 8.4154 3.0170 C 0 0 0 0 0 0 2.6986 7.9109 1.5865 C 0 0 0 0 0 0 2.7112 6.3788 1.4977 C 0 0 0 0 0 0 2.4865 5.8719 0.0618 C 0 0 0 0 0 0 2.4943 4.4015 -0.0057 N 0 0 0 0 0 0 1.2488 3.7567 0.0501 C 0 0 0 0 0 0 0.4320 3.6924 -1.0428 C 0 0 0 0 0 0 -0.7850 3.0101 -1.0020 N 0 0 0 0 0 0 -1.1980 2.3643 0.1901 C 0 0 0 0 0 0 -2.2300 1.7052 0.2878 O 0 0 0 0 0 0 -0.3765 2.4898 1.2955 N 0 0 0 0 0 0 -0.6779 2.0449 2.1479 H 0 0 0 0 0 0 0.8330 3.1644 1.3297 C 0 0 0 0 0 0 1.4606 3.2132 2.3842 O 0 0 0 0 0 0 -1.6533 2.8514 -2.1501 C 0 0 0 0 0 0 -1.2788 1.6260 -3.0023 C 0 0 0 0 0 0 -2.1684 1.4832 -4.2411 C 0 0 0 0 0 0 0.8168 4.2705 -2.2488 N 0 0 0 0 0 0 3.6618 3.7120 -0.1061 C 0 0 0 0 0 0 4.7461 4.2946 -0.0858 O 0 0 0 0 0 0 3.6694 2.1749 -0.3014 C 0 0 1 0 0 0 2.8447 1.7424 0.2605 H 0 0 0 0 0 0 3.4265 1.7866 -1.7839 C 0 0 0 0 0 0 3.1426 0.3108 -1.9904 C 0 0 0 0 0 0 4.1254 -0.5345 -2.5458 C 0 0 0 0 0 0 3.8575 -1.9052 -2.7252 C 0 0 0 0 0 0 2.6060 -2.4339 -2.3539 C 0 0 0 0 0 0 1.6208 -1.5910 -1.8044 C 0 0 0 0 0 0 1.8878 -0.2206 -1.6232 C 0 0 0 0 0 0 4.9099 1.5948 0.2631 N 0 0 0 0 0 0 6.1275 1.5156 -0.3417 C 0 0 0 0 0 0 6.4497 1.8279 -1.4882 O 0 0 0 0 0 0 7.0626 0.9462 0.6590 C 0 0 0 0 0 0 8.4298 0.6403 0.5553 C 0 0 0 0 0 0 9.0543 0.0995 1.7056 C 0 0 0 0 0 0 8.3164 -0.1163 2.9008 C 0 0 0 0 0 0 6.9387 0.2045 2.9702 C 0 0 0 0 0 0 6.3523 0.7383 1.8108 C 0 0 0 0 0 0 4.9596 1.1731 1.5517 C 0 0 0 0 0 0 4.0458 1.1325 2.3745 O 0 0 0 0 0 0 2.9070 9.5051 3.0524 H 0 0 0 0 0 0 2.1398 8.0531 3.6887 H 0 0 0 0 0 0 3.8800 8.0816 3.4092 H 0 0 0 0 0 0 3.4742 8.3213 0.9382 H 0 0 0 0 0 0 1.7483 8.2943 1.2128 H 0 0 0 0 0 0 1.9433 5.9727 2.1575 H 0 0 0 0 0 0 3.6650 6.0044 1.8737 H 0 0 0 0 0 0 3.2484 6.2851 -0.6027 H 0 0 0 0 0 0 1.5353 6.2565 -0.3089 H 0 0 0 0 0 0 -2.6859 2.8048 -1.7978 H 0 0 0 0 0 0 -1.5923 3.7783 -2.7193 H 0 0 0 0 0 0 -0.2354 1.6924 -3.3141 H 0 0 0 0 0 0 -1.3601 0.7203 -2.3992 H 0 0 0 0 0 0 -3.2164 1.3696 -3.9616 H 0 0 0 0 0 0 -2.0864 2.3543 -4.8915 H 0 0 0 0 0 0 -1.8845 0.6060 -4.8234 H 0 0 0 0 0 0 0.2260 4.2411 -3.0675 H 0 0 0 0 0 0 1.6424 4.8505 -2.3214 H 0 0 0 0 0 0 2.5544 2.3113 -2.1654 H 0 0 0 0 0 0 4.2308 2.1172 -2.4400 H 0 0 0 0 0 0 5.0878 -0.1364 -2.8370 H 0 0 0 0 0 0 4.6125 -2.5511 -3.1499 H 0 0 0 0 0 0 2.4011 -3.4856 -2.4927 H 0 0 0 0 0 0 0.6597 -1.9959 -1.5215 H 0 0 0 0 0 0 1.1242 0.4170 -1.2013 H 0 0 0 0 0 0 8.9734 0.8146 -0.3629 H 0 0 0 0 0 0 10.1053 -0.1505 1.6744 H 0 0 0 0 0 0 8.8125 -0.5287 3.7678 H 0 0 0 0 0 0 6.3591 0.0499 3.8698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 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 2 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 17 56 1 0 0 0 18 57 1 0 0 0 18 58 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 21 30 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 61 1 0 0 0 26 27 1 0 0 0 26 62 1 0 0 0 27 28 2 0 0 0 27 63 1 0 0 0 28 29 1 0 0 0 28 64 1 0 0 0 29 65 1 0 0 0 30 39 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 36 37 2 0 0 0 36 68 1 0 0 0 37 38 1 0 0 0 37 69 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC03432011 > 21_R_30_19_23_22 > 0.615174 > 7.6812e-05 > 1 > 21_R_30_19_23_22 $$$$ ZINC03432014 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 0.1733 5.2690 3.9855 C 0 0 0 0 0 0 0.7610 5.0064 2.5944 C 0 0 0 0 0 0 0.6981 3.5238 2.2027 C 0 0 0 0 0 0 1.2915 3.2593 0.8073 C 0 0 0 0 0 0 1.2350 1.8310 0.4528 N 0 0 0 0 0 0 2.3884 1.0706 0.7032 C 0 0 0 0 0 0 3.4844 1.1537 -0.1081 C 0 0 0 0 0 0 4.6335 0.4015 0.1403 N 0 0 0 0 0 0 4.7064 -0.4258 1.2883 C 0 0 0 0 0 0 5.6940 -1.0918 1.5887 O 0 0 0 0 0 0 3.5935 -0.4706 2.1083 N 0 0 0 0 0 0 3.6466 -1.0569 2.9260 H 0 0 0 0 0 0 2.4146 0.2291 1.9083 C 0 0 0 0 0 0 1.5027 0.1071 2.7218 O 0 0 0 0 0 0 5.8032 0.4158 -0.7144 C 0 0 0 0 0 0 6.8086 1.5120 -0.3230 C 0 0 0 0 0 0 8.0197 1.5518 -1.2604 C 0 0 0 0 0 0 3.4802 1.9897 -1.2204 N 0 0 0 0 0 0 0.1073 1.2902 -0.0794 C 0 0 0 0 0 0 -0.9064 1.9712 -0.2370 O 0 0 0 0 0 0 0.0687 -0.1868 -0.5457 C 0 0 2 0 0 0 0.6431 -0.7901 0.1539 H 0 0 0 0 0 0 0.7409 -0.3690 -1.9325 C 0 0 0 0 0 0 0.9063 -1.8199 -2.3467 C 0 0 0 0 0 0 1.8529 -2.6357 -1.6911 C 0 0 0 0 0 0 1.9999 -3.9858 -2.0627 C 0 0 0 0 0 0 1.2037 -4.5243 -3.0919 C 0 0 0 0 0 0 0.2621 -3.7111 -3.7516 C 0 0 0 0 0 0 0.1145 -2.3606 -3.3813 C 0 0 0 0 0 0 -1.3217 -0.6967 -0.5019 N 0 0 0 0 0 0 -2.2856 -0.5257 -1.4488 C 0 0 0 0 0 0 -2.2050 0.0128 -2.5532 O 0 0 0 0 0 0 -3.5246 -1.1365 -0.9084 C 0 0 0 0 0 0 -4.8037 -1.2534 -1.4772 C 0 0 0 0 0 0 -5.7948 -1.8983 -0.6978 C 0 0 0 0 0 0 -5.4913 -2.3971 0.5978 C 0 0 0 0 0 0 -4.1904 -2.2611 1.1408 C 0 0 0 0 0 0 -3.2327 -1.6170 0.3401 C 0 0 0 0 0 0 -1.8056 -1.3166 0.6034 C 0 0 0 0 0 0 -1.2069 -1.6016 1.6398 O 0 0 0 0 0 0 -0.8748 4.9710 4.0333 H 0 0 0 0 0 0 0.7134 4.7155 4.7543 H 0 0 0 0 0 0 0.2282 6.3281 4.2386 H 0 0 0 0 0 0 1.7957 5.3508 2.5711 H 0 0 0 0 0 0 0.2197 5.6025 1.8583 H 0 0 0 0 0 0 -0.3403 3.1886 2.2294 H 0 0 0 0 0 0 1.2287 2.9303 2.9486 H 0 0 0 0 0 0 2.3246 3.6092 0.7882 H 0 0 0 0 0 0 0.7662 3.8569 0.0592 H 0 0 0 0 0 0 6.2549 -0.5783 -0.6940 H 0 0 0 0 0 0 5.4436 0.5376 -1.7358 H 0 0 0 0 0 0 6.3185 2.4862 -0.3251 H 0 0 0 0 0 0 7.1537 1.3444 0.6985 H 0 0 0 0 0 0 8.5577 0.6032 -1.2473 H 0 0 0 0 0 0 7.7195 1.7528 -2.2892 H 0 0 0 0 0 0 8.7192 2.3323 -0.9596 H 0 0 0 0 0 0 2.7361 2.6609 -1.3596 H 0 0 0 0 0 0 4.3356 2.1861 -1.7206 H 0 0 0 0 0 0 0.2324 0.1955 -2.7137 H 0 0 0 0 0 0 1.7431 0.0532 -1.9177 H 0 0 0 0 0 0 2.4693 -2.2331 -0.9000 H 0 0 0 0 0 0 2.7238 -4.6093 -1.5580 H 0 0 0 0 0 0 1.3166 -5.5604 -3.3768 H 0 0 0 0 0 0 -0.3473 -4.1227 -4.5432 H 0 0 0 0 0 0 -0.6106 -1.7437 -3.8941 H 0 0 0 0 0 0 -5.0141 -0.8647 -2.4639 H 0 0 0 0 0 0 -6.7945 -2.0109 -1.0928 H 0 0 0 0 0 0 -6.2627 -2.8849 1.1767 H 0 0 0 0 0 0 -3.9386 -2.6317 2.1247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 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 2 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 17 56 1 0 0 0 18 57 1 0 0 0 18 58 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 21 30 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 61 1 0 0 0 26 27 1 0 0 0 26 62 1 0 0 0 27 28 2 0 0 0 27 63 1 0 0 0 28 29 1 0 0 0 28 64 1 0 0 0 29 65 1 0 0 0 30 39 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 36 37 2 0 0 0 36 68 1 0 0 0 37 38 1 0 0 0 37 69 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC03432014 > 21_S_30_19_23_22 > 1.16545 > 5.14554e-05 > 1 > 21_S_30_19_23_22 $$$$ ZINC03432863 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 6.3885 0.8720 -1.5598 C 0 0 0 0 0 0 5.6505 1.4133 -0.3303 C 0 0 0 0 0 0 4.4034 2.2249 -0.7063 C 0 0 0 0 0 0 3.6610 2.7654 0.5305 C 0 0 0 0 0 0 2.4972 3.5904 0.1550 N 0 0 0 0 0 0 1.2743 2.9139 0.0127 C 0 0 0 0 0 0 0.5547 2.4919 1.0947 C 0 0 0 0 0 0 -0.6541 1.8095 0.9435 N 0 0 0 0 0 0 -1.1829 1.5813 -0.3512 C 0 0 0 0 0 0 -2.2589 1.0255 -0.5608 O 0 0 0 0 0 0 -0.4296 2.0097 -1.4293 N 0 0 0 0 0 0 -0.8043 1.8397 -2.3480 H 0 0 0 0 0 0 0.7913 2.6623 -1.3526 C 0 0 0 0 0 0 1.3760 2.9594 -2.3941 O 0 0 0 0 0 0 -1.4465 1.3223 2.0540 C 0 0 0 0 0 0 -2.4587 2.3640 2.5613 C 0 0 0 0 0 0 -3.2567 1.8605 3.7683 C 0 0 0 0 0 0 0.9889 2.7641 2.3886 N 0 0 0 0 0 0 2.4966 4.9431 0.0169 C 0 0 0 0 0 0 1.4447 5.5801 -0.0671 O 0 0 0 0 0 0 3.8113 5.5768 -0.0335 C 0 0 0 0 0 0 3.9371 6.9093 0.1287 C 0 0 0 0 0 0 5.1795 7.6340 0.0870 C 0 0 0 0 0 0 6.4437 7.1280 -0.0508 C 0 0 0 0 0 0 7.3385 8.1784 -0.0174 N 0 0 0 0 0 0 6.6828 9.3488 0.1398 N 0 0 0 0 0 0 5.3937 9.0450 0.1806 C 0 0 0 0 0 0 4.4164 10.1331 0.3127 C 0 0 0 0 0 0 3.2139 10.1193 -0.4288 C 0 0 0 0 0 0 2.2773 11.1635 -0.2921 C 0 0 0 0 0 0 2.5371 12.2332 0.5843 C 0 0 0 0 0 0 3.7348 12.2602 1.3220 C 0 0 0 0 0 0 4.6705 11.2152 1.1853 C 0 0 0 0 0 0 1.6375 13.2357 0.7157 F 0 0 0 0 0 0 8.7557 8.1419 -0.1119 C 0 0 0 0 0 0 9.4137 6.9950 -0.6145 C 0 0 0 0 0 0 10.8196 6.9594 -0.7034 C 0 0 0 0 0 0 11.5816 8.0691 -0.2922 C 0 0 0 0 0 0 10.9366 9.2166 0.2056 C 0 0 0 0 0 0 9.5312 9.2532 0.2942 C 0 0 0 0 0 0 6.7229 1.6810 -2.2101 H 0 0 0 0 0 0 7.2681 0.2986 -1.2654 H 0 0 0 0 0 0 5.7473 0.2144 -2.1479 H 0 0 0 0 0 0 6.3325 2.0333 0.2530 H 0 0 0 0 0 0 5.3659 0.5792 0.3128 H 0 0 0 0 0 0 3.7281 1.5960 -1.2888 H 0 0 0 0 0 0 4.6902 3.0428 -1.3679 H 0 0 0 0 0 0 4.3381 3.3108 1.1893 H 0 0 0 0 0 0 3.3255 1.9170 1.1294 H 0 0 0 0 0 0 -1.9347 0.3959 1.7441 H 0 0 0 0 0 0 -0.7446 1.0228 2.8317 H 0 0 0 0 0 0 -1.9431 3.2871 2.8285 H 0 0 0 0 0 0 -3.1512 2.6224 1.7585 H 0 0 0 0 0 0 -2.6015 1.6246 4.6073 H 0 0 0 0 0 0 -3.9696 2.6139 4.1045 H 0 0 0 0 0 0 -3.8201 0.9607 3.5187 H 0 0 0 0 0 0 1.6590 3.5094 2.5144 H 0 0 0 0 0 0 0.3135 2.6983 3.1361 H 0 0 0 0 0 0 4.6960 4.9918 -0.2189 H 0 0 0 0 0 0 3.0344 7.4768 0.3121 H 0 0 0 0 0 0 6.7753 6.1071 -0.1542 H 0 0 0 0 0 0 3.0096 9.3109 -1.1156 H 0 0 0 0 0 0 1.3594 11.1489 -0.8610 H 0 0 0 0 0 0 3.9337 13.0846 1.9903 H 0 0 0 0 0 0 5.5908 11.2412 1.7511 H 0 0 0 0 0 0 8.8535 6.1359 -0.9487 H 0 0 0 0 0 0 11.3145 6.0810 -1.0918 H 0 0 0 0 0 0 12.6598 8.0425 -0.3620 H 0 0 0 0 0 0 11.5176 10.0719 0.5190 H 0 0 0 0 0 0 9.0495 10.1411 0.6780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 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 2 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 17 56 1 0 0 0 18 57 1 0 0 0 18 58 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 25 35 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 65 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 40 70 1 0 0 0 M END > ZINC03432863 > 15.4564 > 6.88234e-05 > 1 $$$$ ZINC03433172 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 1.3348 3.8123 0.1545 C 0 0 0 0 0 0 1.4093 2.2842 0.0621 C 0 0 0 0 0 0 0.0233 1.6269 0.1081 C 0 0 0 0 0 0 0.0993 0.0927 0.0038 C 0 0 0 0 0 0 -1.2322 -0.5292 0.1011 N 0 0 0 0 0 0 -1.9647 -0.6667 -1.0899 C 0 0 0 0 0 0 -1.6661 -1.6335 -2.0091 C 0 0 0 0 0 0 -2.3872 -1.7489 -3.2020 N 0 0 0 0 0 0 -3.4406 -0.8436 -3.4830 C 0 0 0 0 0 0 -4.1218 -0.8865 -4.5053 O 0 0 0 0 0 0 -3.7170 0.1269 -2.5376 N 0 0 0 0 0 0 -4.4675 0.7662 -2.7410 H 0 0 0 0 0 0 -3.0487 0.2960 -1.3360 C 0 0 0 0 0 0 -3.3765 1.2248 -0.5981 O 0 0 0 0 0 0 -2.0770 -2.6817 -4.2688 C 0 0 0 0 0 0 -1.4032 -2.0651 -5.4878 C 0 0 0 0 0 0 -1.8842 -2.3499 -6.7828 C 0 0 0 0 0 0 -1.2584 -1.7845 -7.9110 C 0 0 0 0 0 0 -0.1471 -0.9348 -7.7494 C 0 0 0 0 0 0 0.3384 -0.6500 -6.4586 C 0 0 0 0 0 0 -0.2876 -1.2145 -5.3304 C 0 0 0 0 0 0 -0.6292 -2.5320 -1.7674 N 0 0 0 0 0 0 -1.7714 -0.9962 1.2543 C 0 0 0 0 0 0 -2.8206 -1.6427 1.2621 O 0 0 0 0 0 0 -1.0392 -0.7430 2.5790 C 0 0 0 0 0 0 -2.0326 -1.0576 4.0719 S 0 0 0 0 0 0 -0.7780 -0.8044 5.2846 C 0 0 0 0 0 0 0.4623 -0.3528 5.0379 N 0 0 0 0 0 0 1.1116 -0.2878 6.2693 N 0 0 0 0 0 0 0.2095 -0.7043 7.1608 C 0 0 0 0 0 0 -0.9573 -1.0187 6.5959 N 0 0 0 0 0 0 -2.1062 -1.5011 7.2515 C 0 0 0 0 0 0 -2.8463 -0.6331 8.0814 C 0 0 0 0 0 0 -4.0005 -1.1000 8.7363 C 0 0 0 0 0 0 -4.4118 -2.4346 8.5638 C 0 0 0 0 0 0 -3.6709 -3.3037 7.7390 C 0 0 0 0 0 0 -2.5072 -2.8455 7.0725 C 0 0 0 0 0 0 -1.7255 -3.6448 6.2651 O 0 0 0 0 0 0 -2.2786 -4.8684 5.8045 C 0 0 0 0 0 0 2.3313 4.2537 0.1197 H 0 0 0 0 0 0 0.7578 4.2314 -0.6705 H 0 0 0 0 0 0 0.8653 4.1295 1.0863 H 0 0 0 0 0 0 2.0233 1.9059 0.8808 H 0 0 0 0 0 0 1.9193 2.0050 -0.8609 H 0 0 0 0 0 0 -0.5861 2.0192 -0.7075 H 0 0 0 0 0 0 -0.4840 1.9211 1.0275 H 0 0 0 0 0 0 0.5526 -0.1691 -0.9536 H 0 0 0 0 0 0 0.7833 -0.3064 0.7535 H 0 0 0 0 0 0 -1.4551 -3.4758 -3.8638 H 0 0 0 0 0 0 -3.0224 -3.1586 -4.5371 H 0 0 0 0 0 0 -2.7416 -2.9939 -6.9154 H 0 0 0 0 0 0 -1.6343 -2.0001 -8.9006 H 0 0 0 0 0 0 0.3309 -0.4999 -8.6152 H 0 0 0 0 0 0 1.1901 0.0027 -6.3338 H 0 0 0 0 0 0 0.0905 -0.9929 -4.3428 H 0 0 0 0 0 0 -0.2663 -2.6232 -0.8291 H 0 0 0 0 0 0 -0.5123 -3.3524 -2.3427 H 0 0 0 0 0 0 -0.1605 -1.3872 2.6088 H 0 0 0 0 0 0 -0.6968 0.2897 2.6233 H 0 0 0 0 0 0 0.4061 -0.7789 8.2205 H 0 0 0 0 0 0 -2.5376 0.3945 8.2088 H 0 0 0 0 0 0 -4.5720 -0.4342 9.3672 H 0 0 0 0 0 0 -5.2988 -2.7944 9.0656 H 0 0 0 0 0 0 -4.0128 -4.3220 7.6372 H 0 0 0 0 0 0 -3.2478 -4.7151 5.3272 H 0 0 0 0 0 0 -1.6119 -5.3059 5.0615 H 0 0 0 0 0 0 -2.3841 -5.5882 6.6169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 13 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 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 49 1 0 0 0 15 50 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03433172 > 9.19847 > 9.20932e-05 > 1 $$$$ ZINC03437895 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -8.0267 2.9094 3.8224 C 0 0 0 0 0 0 -6.7519 2.3069 4.4240 C 0 0 0 0 0 0 -5.6194 2.1796 3.3947 C 0 0 0 0 0 0 -4.3434 1.5749 3.9960 C 0 0 0 0 0 0 -3.2358 1.4445 2.9674 C 0 0 0 0 0 0 -2.3942 2.5400 2.6867 C 0 0 0 0 0 0 -1.3900 2.4300 1.7049 C 0 0 0 0 0 0 -1.2110 1.2213 1.0003 C 0 0 0 0 0 0 -2.0592 0.1279 1.2811 C 0 0 0 0 0 0 -3.0622 0.2365 2.2630 C 0 0 0 0 0 0 -0.2495 1.1414 0.0633 N 0 0 0 0 0 0 0.8859 -0.1285 -0.2184 S 0 0 0 0 0 0 0.0967 -1.3330 -0.5123 O 0 0 0 0 0 0 1.8334 0.4302 -1.1929 O 0 0 0 0 0 0 1.6956 -0.3104 1.3694 C 0 0 0 0 0 0 2.9919 0.1968 1.5642 C 0 0 0 0 0 0 3.6031 0.0704 2.8263 C 0 0 0 0 0 0 2.9166 -0.5392 3.9015 C 0 0 0 0 0 0 1.5959 -1.0347 3.7056 C 0 0 0 0 0 0 1.0088 -0.9344 2.4242 C 0 0 0 0 0 0 0.7984 -1.6683 4.8115 C 0 0 0 0 0 0 1.2909 -2.5183 5.5512 O 0 0 0 0 0 0 -0.4463 -1.1766 4.9269 N 0 0 0 0 0 0 -1.4551 -1.5291 5.8605 C 0 0 0 0 0 0 -2.4252 -0.5548 6.1677 C 0 0 0 0 0 0 -3.4650 -0.8483 7.0684 C 0 0 0 0 0 0 -3.5494 -2.1214 7.6622 C 0 0 0 0 0 0 -2.5950 -3.1190 7.3494 C 0 0 0 0 0 0 -1.5498 -2.8116 6.4518 C 0 0 0 0 0 0 -2.6010 -4.4235 7.9169 N 0 0 0 0 0 0 -3.6049 -5.0867 8.5157 C 0 0 0 0 0 0 -4.7455 -4.6553 8.6603 O 0 0 0 0 0 0 -3.2680 -6.4824 9.0220 C 0 0 0 0 0 0 3.6211 -0.6288 5.2477 C 0 0 0 0 0 0 -7.8447 3.9101 3.4293 H 0 0 0 0 0 0 -8.4085 2.2937 3.0072 H 0 0 0 0 0 0 -8.8130 2.9869 4.5740 H 0 0 0 0 0 0 -6.9817 1.3250 4.8404 H 0 0 0 0 0 0 -6.4222 2.9261 5.2594 H 0 0 0 0 0 0 -5.3942 3.1617 2.9764 H 0 0 0 0 0 0 -5.9536 1.5602 2.5609 H 0 0 0 0 0 0 -4.5632 0.5917 4.4146 H 0 0 0 0 0 0 -3.9912 2.1909 4.8245 H 0 0 0 0 0 0 -2.5268 3.4749 3.2123 H 0 0 0 0 0 0 -0.7609 3.2843 1.5005 H 0 0 0 0 0 0 -1.9651 -0.7987 0.7331 H 0 0 0 0 0 0 -3.7117 -0.6059 2.4552 H 0 0 0 0 0 0 0.0829 2.0182 -0.3029 H 0 0 0 0 0 0 3.5127 0.6719 0.7452 H 0 0 0 0 0 0 4.6046 0.4526 2.9651 H 0 0 0 0 0 0 0.0228 -1.3328 2.2353 H 0 0 0 0 0 0 -0.6568 -0.4057 4.3125 H 0 0 0 0 0 0 -2.3710 0.4292 5.7258 H 0 0 0 0 0 0 -4.2005 -0.0953 7.3112 H 0 0 0 0 0 0 -4.3523 -2.3078 8.3600 H 0 0 0 0 0 0 -0.8255 -3.5752 6.2093 H 0 0 0 0 0 0 -1.7421 -4.9408 7.8176 H 0 0 0 0 0 0 -2.4508 -6.4430 9.7421 H 0 0 0 0 0 0 -4.1335 -6.9256 9.5156 H 0 0 0 0 0 0 -2.9807 -7.1311 8.1947 H 0 0 0 0 0 0 3.8488 -1.6681 5.4880 H 0 0 0 0 0 0 4.5601 -0.0747 5.2480 H 0 0 0 0 0 0 2.9974 -0.2211 6.0438 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 M END > ZINC03437895 > -8.88082 > 6.68657e-05 > 1 $$$$ ZINC03449885 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 0.8312 -2.4676 -8.8641 C 0 0 0 0 0 0 -0.5491 -2.6017 -9.4861 C 0 0 0 0 0 0 -0.7859 -2.0441 -10.7607 C 0 0 0 0 0 0 -2.0546 -2.1496 -11.3605 C 0 0 0 0 0 0 -3.0935 -2.8175 -10.6877 C 0 0 0 0 0 0 -2.8634 -3.3770 -9.4170 C 0 0 0 0 0 0 -1.5959 -3.2685 -8.8019 C 0 0 0 0 0 0 -1.3513 -3.8208 -7.5962 N 0 0 0 0 0 0 -2.0291 -3.9003 -6.4035 C 0 0 0 0 0 0 -1.2945 -4.3849 -5.4217 N 0 0 0 0 0 0 -1.9690 -4.4493 -4.2769 C 0 0 0 0 0 0 -3.2318 -4.0945 -4.0598 N 0 0 0 0 0 0 -3.7982 -3.6265 -5.1492 C 0 0 0 0 0 0 -3.2922 -3.5020 -6.3564 N 0 0 0 0 0 0 -5.0908 -3.2351 -5.0070 N 0 0 0 0 0 0 -1.1959 -4.9394 -3.0749 C 0 0 0 0 0 0 -0.3005 -3.5460 -2.3273 S 0 0 0 0 0 0 0.5010 -4.4235 -1.0289 C 0 0 0 0 0 0 0.3572 -5.7290 -0.7807 N 0 0 0 0 0 0 1.1344 -5.9961 0.3378 N 0 0 0 0 0 0 1.7130 -4.8384 0.6890 C 0 0 0 0 0 0 1.3243 -3.8490 -0.1382 N 0 0 0 0 0 0 1.6803 -2.4828 -0.0588 C 0 0 0 0 0 0 1.3221 -1.7246 1.0771 C 0 0 0 0 0 0 1.6902 -0.3680 1.1656 C 0 0 0 0 0 0 2.4161 0.2357 0.1204 C 0 0 0 0 0 0 2.7751 -0.5175 -1.0143 C 0 0 0 0 0 0 2.4090 -1.8744 -1.1043 C 0 0 0 0 0 0 2.5998 -4.7123 1.8450 C 0 0 0 0 0 0 2.1118 -5.1096 3.1082 C 0 0 0 0 0 0 2.9155 -4.9864 4.2558 C 0 0 0 0 0 0 4.2170 -4.4671 4.1422 C 0 0 0 0 0 0 4.7156 -4.0783 2.8842 C 0 0 0 0 0 0 3.9151 -4.1982 1.7191 C 0 0 0 0 0 0 4.3614 -3.8556 0.4592 O 0 0 0 0 0 0 5.5756 -3.1284 0.3471 C 0 0 0 0 0 0 1.2947 -3.4480 -8.7541 H 0 0 0 0 0 0 1.4875 -1.8510 -9.4783 H 0 0 0 0 0 0 0.7608 -2.0023 -7.8802 H 0 0 0 0 0 0 0.0053 -1.5304 -11.2867 H 0 0 0 0 0 0 -2.2302 -1.7197 -12.3361 H 0 0 0 0 0 0 -4.0684 -2.9038 -11.1441 H 0 0 0 0 0 0 -3.6710 -3.8922 -8.9179 H 0 0 0 0 0 0 -0.3854 -4.0551 -7.4530 H 0 0 0 0 0 0 -5.6165 -3.0804 -5.8504 H 0 0 0 0 0 0 -5.5687 -3.5244 -4.1710 H 0 0 0 0 0 0 -0.4930 -5.7153 -3.3807 H 0 0 0 0 0 0 -1.8761 -5.3807 -2.3453 H 0 0 0 0 0 0 0.7668 -2.1804 1.8843 H 0 0 0 0 0 0 1.4143 0.2098 2.0358 H 0 0 0 0 0 0 2.6960 1.2774 0.1882 H 0 0 0 0 0 0 3.3308 -0.0550 -1.8171 H 0 0 0 0 0 0 2.6923 -2.4485 -1.9747 H 0 0 0 0 0 0 1.1120 -5.5116 3.1916 H 0 0 0 0 0 0 2.5347 -5.2930 5.2197 H 0 0 0 0 0 0 4.8390 -4.3743 5.0209 H 0 0 0 0 0 0 5.7246 -3.6989 2.8389 H 0 0 0 0 0 0 5.7244 -2.8395 -0.6932 H 0 0 0 0 0 0 5.5497 -2.2138 0.9414 H 0 0 0 0 0 0 6.4319 -3.7338 0.6467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 44 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 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 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 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 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 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03449885 > -189.868 > 0.000106587 > 1 $$$$ ZINC03454901 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.7905 3.0527 -2.5869 C 0 0 0 0 0 0 3.1922 2.6099 -1.2674 C 0 0 0 0 0 0 3.9851 2.5769 -0.1045 C 0 0 0 0 0 0 3.4295 2.1589 1.1191 C 0 0 0 0 0 0 2.0695 1.7695 1.1948 C 0 0 0 0 0 0 1.2750 1.8081 0.0273 C 0 0 0 0 0 0 1.8395 2.2220 -1.2026 C 0 0 0 0 0 0 -0.0716 1.3944 0.1911 N 0 0 0 0 0 0 -1.1307 1.4800 -0.6327 C 0 0 0 0 0 0 -1.0786 1.9303 -1.7762 O 0 0 0 0 0 0 -2.4765 0.9562 -0.0940 C 0 0 1 0 0 0 -2.6261 0.0099 -0.6138 H 0 0 0 0 0 0 -2.4593 0.7070 1.4192 C 0 0 0 0 0 0 -2.3777 1.7837 2.3335 C 0 0 0 0 0 0 -2.3491 1.5396 3.7197 C 0 0 0 0 0 0 -2.4106 0.2193 4.2037 C 0 0 0 0 0 0 -2.5036 -0.8566 3.3009 C 0 0 0 0 0 0 -2.5287 -0.6140 1.9141 C 0 0 0 0 0 0 -3.8684 2.0564 -0.5124 S 0 0 0 0 0 0 -5.2936 0.9019 -0.5202 C 0 0 0 0 0 0 -5.1695 -0.3755 -0.3082 N 0 0 0 0 0 0 -6.2929 -1.2037 -0.3501 C 0 0 0 0 0 0 -6.1420 -2.5837 -0.1047 C 0 0 0 0 0 0 -7.2605 -3.4388 -0.1476 C 0 0 0 0 0 0 -8.5364 -2.9176 -0.4368 C 0 0 0 0 0 0 -8.6924 -1.5394 -0.6820 C 0 0 0 0 0 0 -7.5705 -0.6829 -0.6379 C 0 0 0 0 0 0 -7.6975 0.7901 -0.8876 C 0 0 0 0 0 0 -8.8026 1.2728 -1.1528 O 0 0 0 0 0 0 -6.5537 1.5234 -0.7890 N 0 0 0 0 0 0 -6.6552 2.9929 -0.9716 C 0 0 0 0 0 0 -6.4317 3.4157 -2.4384 C 0 0 0 0 0 0 -6.5558 4.9309 -2.6371 C 0 0 0 0 0 0 -6.3277 5.2371 -3.9956 O 0 0 0 0 0 0 1.4515 1.3453 2.3553 O 0 0 0 0 0 0 2.2152 1.3130 3.5515 C 0 0 0 0 0 0 4.1463 2.1881 -3.1477 H 0 0 0 0 0 0 3.0480 3.5727 -3.1934 H 0 0 0 0 0 0 4.6297 3.7309 -2.4300 H 0 0 0 0 0 0 5.0245 2.8694 -0.1460 H 0 0 0 0 0 0 4.0709 2.1452 1.9863 H 0 0 0 0 0 0 1.2543 2.2450 -2.1091 H 0 0 0 0 0 0 -0.2770 1.0420 1.1177 H 0 0 0 0 0 0 -2.3296 2.8025 1.9742 H 0 0 0 0 0 0 -2.2824 2.3661 4.4127 H 0 0 0 0 0 0 -2.3929 0.0319 5.2678 H 0 0 0 0 0 0 -2.5599 -1.8698 3.6726 H 0 0 0 0 0 0 -2.6088 -1.4496 1.2327 H 0 0 0 0 0 0 -5.1660 -2.9910 0.1164 H 0 0 0 0 0 0 -7.1388 -4.4955 0.0404 H 0 0 0 0 0 0 -9.3949 -3.5728 -0.4709 H 0 0 0 0 0 0 -9.6719 -1.1388 -0.9035 H 0 0 0 0 0 0 -7.6409 3.3457 -0.6618 H 0 0 0 0 0 0 -5.9972 3.5420 -0.2999 H 0 0 0 0 0 0 -5.4483 3.0901 -2.7796 H 0 0 0 0 0 0 -7.1580 2.9111 -3.0779 H 0 0 0 0 0 0 -7.5499 5.2764 -2.3487 H 0 0 0 0 0 0 -5.8292 5.4612 -2.0198 H 0 0 0 0 0 0 -6.4168 6.1702 -4.1234 H 0 0 0 0 0 0 3.0558 0.6227 3.4693 H 0 0 0 0 0 0 2.5846 2.3048 3.8158 H 0 0 0 0 0 0 1.5840 0.9676 4.3703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 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 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 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 44 1 0 0 0 15 16 1 0 0 0 15 45 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 48 1 0 0 0 19 20 1 0 0 0 20 30 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 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03454901 > 11_R_19_9_13_12 > 19.3655 > 9.50781e-05 > 1 > 11_R_19_9_13_12 $$$$ ZINC03454905 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 6.9877 1.7358 1.1730 C 0 0 0 0 0 0 5.9488 2.0039 0.1034 C 0 0 0 0 0 0 6.3168 2.6343 -1.1005 C 0 0 0 0 0 0 5.3519 2.8771 -2.0958 C 0 0 0 0 0 0 4.0030 2.4924 -1.8976 C 0 0 0 0 0 0 3.6357 1.8635 -0.6871 C 0 0 0 0 0 0 4.6103 1.6154 0.3086 C 0 0 0 0 0 0 2.2678 1.5062 -0.5762 N 0 0 0 0 0 0 1.5502 1.0554 0.4675 C 0 0 0 0 0 0 2.0221 0.8243 1.5801 O 0 0 0 0 0 0 0.0484 0.8068 0.2292 C 0 0 2 0 0 0 -0.0652 -0.2753 0.2958 H 0 0 0 0 0 0 -0.4291 1.2811 -1.1492 C 0 0 0 0 0 0 -0.5497 2.6598 -1.4449 C 0 0 0 0 0 0 -0.9795 3.0798 -2.7178 C 0 0 0 0 0 0 -1.2991 2.1270 -3.7032 C 0 0 0 0 0 0 -1.1914 0.7536 -3.4139 C 0 0 0 0 0 0 -0.7592 0.3321 -2.1419 C 0 0 0 0 0 0 -0.9848 1.5612 1.5263 S 0 0 0 0 0 0 -2.5093 0.5447 1.4544 C 0 0 0 0 0 0 -2.6215 -0.5103 0.7018 N 0 0 0 0 0 0 -3.8256 -1.2164 0.6642 C 0 0 0 0 0 0 -3.9299 -2.3586 -0.1557 C 0 0 0 0 0 0 -5.1367 -3.0824 -0.2146 C 0 0 0 0 0 0 -6.2466 -2.6668 0.5460 C 0 0 0 0 0 0 -6.1478 -1.5259 1.3661 C 0 0 0 0 0 0 -4.9372 -0.8013 1.4249 C 0 0 0 0 0 0 -4.7925 0.4160 2.2883 C 0 0 0 0 0 0 -5.7528 0.8105 2.9567 O 0 0 0 0 0 0 -3.5707 1.0181 2.2883 N 0 0 0 0 0 0 -3.3757 2.1928 3.1741 C 0 0 0 0 0 0 -3.6735 3.5243 2.4531 C 0 0 0 0 0 0 -3.4770 4.7408 3.3651 C 0 0 0 0 0 0 -3.7165 5.9164 2.6218 O 0 0 0 0 0 0 2.9990 2.6931 -2.8250 O 0 0 0 0 0 0 3.3284 3.3395 -4.0451 C 0 0 0 0 0 0 7.3979 0.7326 1.0559 H 0 0 0 0 0 0 7.8073 2.4524 1.1129 H 0 0 0 0 0 0 6.5476 1.8124 2.1679 H 0 0 0 0 0 0 7.3419 2.9325 -1.2676 H 0 0 0 0 0 0 5.6744 3.3603 -3.0047 H 0 0 0 0 0 0 4.3540 1.1248 1.2349 H 0 0 0 0 0 0 1.7335 1.6830 -1.4181 H 0 0 0 0 0 0 -0.3095 3.4034 -0.6972 H 0 0 0 0 0 0 -1.0686 4.1344 -2.9368 H 0 0 0 0 0 0 -1.6340 2.4495 -4.6786 H 0 0 0 0 0 0 -1.4457 0.0221 -4.1676 H 0 0 0 0 0 0 -0.6897 -0.7260 -1.9314 H 0 0 0 0 0 0 -3.0833 -2.6820 -0.7439 H 0 0 0 0 0 0 -5.2108 -3.9566 -0.8448 H 0 0 0 0 0 0 -7.1731 -3.2210 0.5009 H 0 0 0 0 0 0 -6.9998 -1.2063 1.9500 H 0 0 0 0 0 0 -4.0284 2.1239 4.0466 H 0 0 0 0 0 0 -2.3870 2.2051 3.6309 H 0 0 0 0 0 0 -3.0352 3.6298 1.5754 H 0 0 0 0 0 0 -4.6999 3.5172 2.0822 H 0 0 0 0 0 0 -4.1618 4.6989 4.2136 H 0 0 0 0 0 0 -2.4608 4.7659 3.7617 H 0 0 0 0 0 0 -3.6432 6.6654 3.1953 H 0 0 0 0 0 0 3.7102 4.3466 -3.8725 H 0 0 0 0 0 0 4.0610 2.7663 -4.6149 H 0 0 0 0 0 0 2.4309 3.4279 -4.6573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 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 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 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 44 1 0 0 0 15 16 1 0 0 0 15 45 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 48 1 0 0 0 19 20 1 0 0 0 20 30 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 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03454905 > 11_S_19_9_13_12 > 18.7542 > 8.95871e-05 > 1 > 11_S_19_9_13_12 $$$$ ZINC03454909 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.8977 2.4669 -4.9253 C 0 0 0 0 0 0 -1.6911 2.7862 -3.4339 C 0 0 1 0 0 0 -0.7242 3.2842 -3.3550 H 0 0 0 0 0 0 -2.7716 3.7445 -2.9025 C 0 0 0 0 0 0 -3.8827 3.7650 -3.4289 O 0 0 0 0 0 0 -2.4183 4.5114 -1.8566 N 0 0 0 0 0 0 -3.1842 5.4576 -1.1273 C 0 0 0 0 0 0 -2.7411 5.7777 0.1737 C 0 0 0 0 0 0 -3.4372 6.7215 0.9526 C 0 0 0 0 0 0 -4.5765 7.3662 0.4355 C 0 0 0 0 0 0 -5.0221 7.0531 -0.8656 C 0 0 0 0 0 0 -4.3279 6.1095 -1.6472 C 0 0 0 0 0 0 -5.2426 8.2766 1.2149 O 0 0 0 0 0 0 -5.4149 9.5404 0.7114 C 0 0 0 0 0 0 -4.3072 10.3381 0.3516 C 0 0 0 0 0 0 -4.5057 11.6362 -0.1583 C 0 0 0 0 0 0 -5.8117 12.1433 -0.3052 C 0 0 0 0 0 0 -6.9186 11.3523 0.0603 C 0 0 0 0 0 0 -6.7192 10.0542 0.5700 C 0 0 0 0 0 0 -1.6223 1.2382 -2.4731 S 0 0 0 0 0 0 -0.7127 1.7241 -0.9519 C 0 0 0 0 0 0 -0.1932 2.9070 -0.7939 N 0 0 0 0 0 0 0.4818 3.2211 0.3868 C 0 0 0 0 0 0 1.0159 4.5156 0.5526 C 0 0 0 0 0 0 1.6939 4.8557 1.7392 C 0 0 0 0 0 0 1.8434 3.9025 2.7647 C 0 0 0 0 0 0 1.3143 2.6074 2.6022 C 0 0 0 0 0 0 0.6333 2.2669 1.4132 C 0 0 0 0 0 0 0.0544 0.8988 1.2049 C 0 0 0 0 0 0 0.1952 0.0357 2.0755 O 0 0 0 0 0 0 -0.6206 0.6977 0.0387 N 0 0 0 0 0 0 -1.2564 -0.6258 -0.1770 C 0 0 0 0 0 0 -0.3313 -1.6004 -0.9346 C 0 0 0 0 0 0 -0.9734 -2.9768 -1.1437 C 0 0 0 0 0 0 -0.0843 -3.7881 -1.8801 O 0 0 0 0 0 0 -2.8179 1.9033 -5.0861 H 0 0 0 0 0 0 -1.9626 3.3791 -5.5198 H 0 0 0 0 0 0 -1.0720 1.8739 -5.3181 H 0 0 0 0 0 0 -1.5035 4.3069 -1.4740 H 0 0 0 0 0 0 -1.8689 5.2963 0.5925 H 0 0 0 0 0 0 -3.0977 6.9545 1.9511 H 0 0 0 0 0 0 -5.8972 7.5413 -1.2687 H 0 0 0 0 0 0 -4.6889 5.9062 -2.6443 H 0 0 0 0 0 0 -3.3052 9.9513 0.4655 H 0 0 0 0 0 0 -3.6557 12.2426 -0.4355 H 0 0 0 0 0 0 -5.9644 13.1392 -0.6958 H 0 0 0 0 0 0 -7.9207 11.7408 -0.0486 H 0 0 0 0 0 0 -7.5670 9.4474 0.8525 H 0 0 0 0 0 0 0.9110 5.2546 -0.2288 H 0 0 0 0 0 0 2.1024 5.8484 1.8622 H 0 0 0 0 0 0 2.3652 4.1622 3.6749 H 0 0 0 0 0 0 1.4311 1.8750 3.3893 H 0 0 0 0 0 0 -1.5214 -1.0816 0.7791 H 0 0 0 0 0 0 -2.2264 -0.5446 -0.6657 H 0 0 0 0 0 0 -0.0579 -1.1838 -1.9045 H 0 0 0 0 0 0 0.6019 -1.7224 -0.3819 H 0 0 0 0 0 0 -1.1904 -3.4497 -0.1845 H 0 0 0 0 0 0 -1.9146 -2.8860 -1.6882 H 0 0 0 0 0 0 -0.4585 -4.6521 -1.9748 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 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 39 1 0 0 0 7 12 2 0 0 0 7 8 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 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 43 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 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 48 1 0 0 0 20 21 1 0 0 0 21 31 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 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 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03454909 > 2_S_20_4_1_3 > 11.4959 > 8.91055e-05 > 1 > 2_S_20_4_1_3 $$$$ ZINC03465233 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 1.6113 -6.7036 5.2255 C 0 0 0 0 0 0 2.5671 -5.5856 4.7932 C 0 0 0 0 0 0 1.9485 -4.6596 3.7357 C 0 0 0 0 0 0 2.9033 -3.5387 3.3009 C 0 0 0 0 0 0 2.2774 -2.6330 2.2579 C 0 0 0 0 0 0 1.5362 -1.5020 2.6550 C 0 0 0 0 0 0 0.9484 -0.6655 1.6875 C 0 0 0 0 0 0 1.1023 -0.9460 0.3125 C 0 0 0 0 0 0 1.8301 -2.0883 -0.0811 C 0 0 0 0 0 0 2.4179 -2.9261 0.8863 C 0 0 0 0 0 0 0.5625 -0.1567 -0.6327 N 0 0 0 0 0 0 0.3628 1.5552 -0.6316 S 0 0 0 0 0 0 0.1424 1.9011 -2.0430 O 0 0 0 0 0 0 -0.6413 1.8514 0.4002 O 0 0 0 0 0 0 1.9703 2.1603 -0.1186 C 0 0 0 0 0 0 2.9935 2.2983 -1.0748 C 0 0 0 0 0 0 4.2654 2.7494 -0.6721 C 0 0 0 0 0 0 4.5104 3.0510 0.6836 C 0 0 0 0 0 0 3.4843 2.9087 1.6517 C 0 0 0 0 0 0 2.2072 2.4687 1.2343 C 0 0 0 0 0 0 3.7074 3.2046 3.0945 C 0 0 0 0 0 0 2.8215 3.1473 3.9462 O 0 0 0 0 0 0 4.9823 3.5214 3.3713 O 0 0 0 0 0 0 5.3484 3.8507 4.7094 C 0 0 0 0 0 0 6.8588 4.0841 4.7984 C 0 0 0 0 0 0 7.3159 4.6572 5.7838 O 0 0 0 0 0 0 7.5955 3.6121 3.7758 N 0 0 0 0 0 0 8.9987 3.6574 3.5526 C 0 0 0 0 0 0 9.5068 2.8609 2.5032 C 0 0 0 0 0 0 10.8837 2.8573 2.2078 C 0 0 0 0 0 0 11.7673 3.6561 2.9569 C 0 0 0 0 0 0 11.2704 4.4600 3.9996 C 0 0 0 0 0 0 9.8936 4.4648 4.2968 C 0 0 0 0 0 0 0.6967 -6.2965 5.6581 H 0 0 0 0 0 0 1.3305 -7.3330 4.3804 H 0 0 0 0 0 0 2.0754 -7.3444 5.9758 H 0 0 0 0 0 0 3.4841 -6.0287 4.4024 H 0 0 0 0 0 0 2.8556 -5.0020 5.6685 H 0 0 0 0 0 0 1.0308 -4.2195 4.1288 H 0 0 0 0 0 0 1.6580 -5.2457 2.8627 H 0 0 0 0 0 0 3.8237 -3.9641 2.8987 H 0 0 0 0 0 0 3.1957 -2.9391 4.1641 H 0 0 0 0 0 0 1.4057 -1.2753 3.7034 H 0 0 0 0 0 0 0.3670 0.1831 2.0172 H 0 0 0 0 0 0 1.9517 -2.3301 -1.1268 H 0 0 0 0 0 0 2.9738 -3.7974 0.5713 H 0 0 0 0 0 0 0.5084 -0.5431 -1.5599 H 0 0 0 0 0 0 2.7927 2.0601 -2.1095 H 0 0 0 0 0 0 5.0527 2.8634 -1.4038 H 0 0 0 0 0 0 5.4944 3.3977 0.9648 H 0 0 0 0 0 0 1.4019 2.3550 1.9469 H 0 0 0 0 0 0 4.8265 4.7528 5.0344 H 0 0 0 0 0 0 5.0815 3.0448 5.3957 H 0 0 0 0 0 0 7.0482 3.1383 3.0744 H 0 0 0 0 0 0 8.8468 2.2394 1.9161 H 0 0 0 0 0 0 11.2633 2.2410 1.4058 H 0 0 0 0 0 0 12.8243 3.6546 2.7317 H 0 0 0 0 0 0 11.9450 5.0777 4.5745 H 0 0 0 0 0 0 9.5522 5.1029 5.0977 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 41 1 0 0 0 4 42 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 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 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 51 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 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC03465233 > -18.292 > 7.26456e-05 > 1 $$$$ ZINC03477676 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 8.4268 14.3920 4.0371 C 0 0 0 0 0 0 8.8605 13.0952 3.3847 C 0 0 0 0 0 0 10.2159 12.7129 3.4081 C 0 0 0 0 0 0 10.6203 11.5089 2.7989 C 0 0 0 0 0 0 9.6678 10.6868 2.1628 C 0 0 0 0 0 0 8.3019 11.0594 2.1375 C 0 0 0 0 0 0 7.9111 12.2707 2.7478 C 0 0 0 0 0 0 7.2792 10.2974 1.5093 N 0 0 0 0 0 0 7.3021 9.0504 1.0034 C 0 0 0 0 0 0 8.2785 8.3053 1.0155 O 0 0 0 0 0 0 5.9919 8.5452 0.3941 C 0 0 0 0 0 0 5.1459 9.6489 0.0811 O 0 0 0 0 0 0 3.9262 9.4276 -0.4361 C 0 0 0 0 0 0 3.4847 8.2986 -0.6565 O 0 0 0 0 0 0 3.1924 10.7008 -0.7147 C 0 0 0 0 0 0 3.9434 11.8410 -1.0982 C 0 0 0 0 0 0 3.3115 13.0637 -1.3938 C 0 0 0 0 0 0 1.9130 13.1689 -1.3085 C 0 0 0 0 0 0 1.1511 12.0516 -0.9242 C 0 0 0 0 0 0 1.7752 10.8234 -0.6261 C 0 0 0 0 0 0 0.7273 9.4966 -0.1064 S 0 0 0 0 0 0 0.1919 8.7038 -1.6542 C 0 0 0 0 0 0 0.1253 7.1793 -1.5694 C 0 0 0 0 0 0 -0.8581 6.5957 -2.0201 O 0 0 0 0 0 0 1.1960 6.5781 -1.0226 N 0 0 0 0 0 0 1.4609 5.2004 -0.7919 C 0 0 0 0 0 0 0.4915 4.1762 -0.9043 C 0 0 0 0 0 0 0.8442 2.8389 -0.6440 C 0 0 0 0 0 0 2.1594 2.5092 -0.2656 C 0 0 0 0 0 0 3.1400 3.5233 -0.1407 C 0 0 0 0 0 0 2.7741 4.8581 -0.4046 C 0 0 0 0 0 0 4.4487 3.2978 0.2275 O 0 0 0 0 0 0 4.8479 1.9616 0.4952 C 0 0 0 0 0 0 12.0788 11.0995 2.8190 C 0 0 0 0 0 0 8.4653 15.2077 3.3150 H 0 0 0 0 0 0 7.4079 14.3162 4.4178 H 0 0 0 0 0 0 9.0788 14.6436 4.8742 H 0 0 0 0 0 0 10.9474 13.3447 3.8918 H 0 0 0 0 0 0 10.0114 9.7769 1.6951 H 0 0 0 0 0 0 6.8748 12.5755 2.7341 H 0 0 0 0 0 0 6.3792 10.7454 1.4330 H 0 0 0 0 0 0 5.5086 7.8764 1.1087 H 0 0 0 0 0 0 6.2148 7.9683 -0.5056 H 0 0 0 0 0 0 5.0193 11.7859 -1.1875 H 0 0 0 0 0 0 3.9003 13.9206 -1.6904 H 0 0 0 0 0 0 1.4237 14.1058 -1.5335 H 0 0 0 0 0 0 0.0767 12.1396 -0.8482 H 0 0 0 0 0 0 0.8859 8.9673 -2.4525 H 0 0 0 0 0 0 -0.7832 9.1005 -1.9380 H 0 0 0 0 0 0 1.9381 7.2167 -0.7542 H 0 0 0 0 0 0 -0.5298 4.3891 -1.1817 H 0 0 0 0 0 0 0.0984 2.0630 -0.7337 H 0 0 0 0 0 0 2.3885 1.4722 -0.0746 H 0 0 0 0 0 0 3.5269 5.6263 -0.3076 H 0 0 0 0 0 0 4.2868 1.5374 1.3289 H 0 0 0 0 0 0 4.7277 1.3261 -0.3832 H 0 0 0 0 0 0 5.9030 1.9495 0.7684 H 0 0 0 0 0 0 12.5818 11.4559 1.9199 H 0 0 0 0 0 0 12.5904 11.5146 3.6878 H 0 0 0 0 0 0 12.1760 10.0141 2.8596 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 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 12 1 0 0 0 11 42 1 0 0 0 11 43 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 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 1 0 0 0 22 23 1 0 0 0 22 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 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC03477676 > 8.60932 > 9.02353e-05 > 1 $$$$ ZINC03478286 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 4.0893 -0.3793 13.4441 C 0 0 0 0 0 0 3.7345 -0.7900 12.0296 C 0 0 0 0 0 0 3.1299 -2.0375 11.7838 C 0 0 0 0 0 0 2.8002 -2.4176 10.4694 C 0 0 0 0 0 0 3.0696 -1.5509 9.3814 C 0 0 0 0 0 0 3.6714 -0.2973 9.6326 C 0 0 0 0 0 0 4.0042 0.0801 10.9552 C 0 0 0 0 0 0 3.9084 0.5055 8.4887 N 0 0 0 0 0 0 4.3658 1.7617 8.3601 C 0 0 0 0 0 0 4.7104 2.4814 9.2944 O 0 0 0 0 0 0 4.4567 2.2989 6.9285 C 0 0 0 0 0 0 3.7703 1.4215 6.0388 O 0 0 0 0 0 0 3.7397 1.6893 4.7268 C 0 0 0 0 0 0 4.2859 2.6678 4.2184 O 0 0 0 0 0 0 2.9752 0.6734 3.9508 C 0 0 0 0 0 0 2.3007 -0.4057 4.5776 C 0 0 0 0 0 0 1.5743 -1.3410 3.8120 C 0 0 0 0 0 0 1.5112 -1.2081 2.4114 C 0 0 0 0 0 0 2.1813 -0.1401 1.7856 C 0 0 0 0 0 0 2.9121 0.7931 2.5438 C 0 0 0 0 0 0 2.0829 0.0656 0.0075 S 0 0 0 0 0 0 1.2629 -1.0081 -0.5738 O 0 0 0 0 0 0 3.4302 0.3627 -0.5026 O 0 0 0 0 0 0 1.1537 1.5295 -0.1899 N 0 0 0 0 0 0 1.5333 2.3868 -1.3119 C 0 0 0 0 0 0 0.3498 2.9491 -2.0782 C 0 0 0 0 0 0 0.1432 4.2548 -2.3075 C 0 0 0 0 0 0 0.2065 1.9340 0.6859 C 0 0 0 0 0 0 0.2439 3.2292 1.2512 C 0 0 0 0 0 0 -0.7405 3.6339 2.1735 C 0 0 0 0 0 0 -1.7747 2.7498 2.5349 C 0 0 0 0 0 0 -1.8247 1.4615 1.9696 C 0 0 0 0 0 0 -0.8398 1.0574 1.0479 C 0 0 0 0 0 0 2.7763 -1.8514 8.0643 O 0 0 0 0 0 0 2.1975 -3.1163 7.7778 C 0 0 0 0 0 0 4.9981 0.2236 13.4557 H 0 0 0 0 0 0 3.2816 0.2104 13.8782 H 0 0 0 0 0 0 4.2574 -1.2514 14.0765 H 0 0 0 0 0 0 2.9164 -2.7095 12.6026 H 0 0 0 0 0 0 2.3394 -3.3821 10.3246 H 0 0 0 0 0 0 4.4686 1.0309 11.1674 H 0 0 0 0 0 0 3.6523 0.0622 7.6181 H 0 0 0 0 0 0 5.5089 2.3845 6.6514 H 0 0 0 0 0 0 4.0182 3.2979 6.8943 H 0 0 0 0 0 0 2.3244 -0.5276 5.6513 H 0 0 0 0 0 0 1.0603 -2.1571 4.2992 H 0 0 0 0 0 0 0.9512 -1.9131 1.8139 H 0 0 0 0 0 0 3.4101 1.6042 2.0304 H 0 0 0 0 0 0 2.1883 3.1844 -0.9603 H 0 0 0 0 0 0 2.1169 1.8100 -2.0308 H 0 0 0 0 0 0 -0.3572 2.2239 -2.4565 H 0 0 0 0 0 0 0.8298 5.0059 -1.9453 H 0 0 0 0 0 0 -0.7208 4.5902 -2.8624 H 0 0 0 0 0 0 1.0340 3.9174 0.9899 H 0 0 0 0 0 0 -0.7007 4.6241 2.6034 H 0 0 0 0 0 0 -2.5311 3.0610 3.2413 H 0 0 0 0 0 0 -2.6208 0.7828 2.2387 H 0 0 0 0 0 0 -0.8945 0.0694 0.6128 H 0 0 0 0 0 0 2.8516 -3.9335 8.0851 H 0 0 0 0 0 0 1.2259 -3.2285 8.2608 H 0 0 0 0 0 0 2.0428 -3.2056 6.7026 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 39 1 0 0 0 4 5 1 0 0 0 4 40 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 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 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 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 48 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 28 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03478286 > -12.1404 > 6.39114e-05 > 1 $$$$ ZINC03486643 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.5406 -0.0831 0.7603 C 0 0 0 0 0 0 2.4612 1.1689 0.0969 O 0 0 0 0 0 0 1.2646 1.8554 0.1252 C 0 0 0 0 0 0 0.1075 1.3858 0.7955 C 0 0 0 0 0 0 -1.0815 2.1369 0.7849 C 0 0 0 0 0 0 -1.1319 3.3687 0.1062 C 0 0 0 0 0 0 0.0139 3.8416 -0.5643 C 0 0 0 0 0 0 1.2170 3.0914 -0.5607 C 0 0 0 0 0 0 2.3716 3.4984 -1.1972 O 0 0 0 0 0 0 2.3499 4.7116 -1.9332 C 0 0 0 0 0 0 -2.4132 4.1797 0.0905 C 0 0 0 0 0 0 -3.2722 3.8738 -1.1446 C 0 0 0 0 0 0 -4.4986 4.6609 -1.1387 N 0 0 0 0 0 0 -5.4036 4.6261 -2.1225 C 0 0 0 0 0 0 -5.2721 3.9443 -3.1343 O 0 0 0 0 0 0 -6.5816 5.5393 -1.9528 C 0 0 0 0 0 0 -7.1697 5.7491 -0.6856 C 0 0 0 0 0 0 -8.2940 6.5877 -0.5577 C 0 0 0 0 0 0 -8.8515 7.2258 -1.6847 C 0 0 0 0 0 0 -8.2671 7.0148 -2.9610 C 0 0 0 0 0 0 -7.1457 6.1671 -3.0839 C 0 0 0 0 0 0 -8.8755 7.7829 -4.4789 S 0 0 0 0 0 0 -9.4809 9.0873 -4.1788 O 0 0 0 0 0 0 -7.8347 7.6805 -5.5113 O 0 0 0 0 0 0 -10.1354 6.7357 -4.9798 N 0 0 1 0 0 0 -11.4179 6.7576 -4.2855 C 0 0 0 0 0 0 -12.5160 6.1582 -5.1401 C 0 0 0 0 0 0 -13.5986 6.9523 -5.5734 C 0 0 0 0 0 0 -14.6122 6.3893 -6.3734 C 0 0 0 0 0 0 -14.5460 5.0322 -6.7443 C 0 0 0 0 0 0 -13.4648 4.2378 -6.3163 C 0 0 0 0 0 0 -12.4511 4.8001 -5.5162 C 0 0 0 0 0 0 -10.2481 8.2115 -1.4263 Cl 0 0 0 0 0 0 2.3580 0.0206 1.8307 H 0 0 0 0 0 0 1.8374 -0.8029 0.3393 H 0 0 0 0 0 0 3.5434 -0.4915 0.6358 H 0 0 0 0 0 0 0.1063 0.4473 1.3271 H 0 0 0 0 0 0 -1.9529 1.7591 1.3002 H 0 0 0 0 0 0 -0.0501 4.7867 -1.0803 H 0 0 0 0 0 0 3.3278 4.8730 -2.3865 H 0 0 0 0 0 0 1.6154 4.6765 -2.7389 H 0 0 0 0 0 0 2.1415 5.5657 -1.2876 H 0 0 0 0 0 0 -2.9747 3.9722 1.0026 H 0 0 0 0 0 0 -2.1577 5.2400 0.1204 H 0 0 0 0 0 0 -2.7091 4.0876 -2.0555 H 0 0 0 0 0 0 -3.5256 2.8123 -1.1742 H 0 0 0 0 0 0 -4.6624 5.2936 -0.3728 H 0 0 0 0 0 0 -6.7784 5.2554 0.1926 H 0 0 0 0 0 0 -8.7434 6.7381 0.4135 H 0 0 0 0 0 0 -6.7125 5.9984 -4.0605 H 0 0 0 0 0 0 -10.2419 6.7542 -5.9925 H 0 0 0 0 0 0 -11.3375 6.2048 -3.3492 H 0 0 0 0 0 0 -11.6773 7.7861 -4.0282 H 0 0 0 0 0 0 -13.6560 7.9958 -5.2976 H 0 0 0 0 0 0 -15.4402 6.9996 -6.7043 H 0 0 0 0 0 0 -15.3232 4.6015 -7.3590 H 0 0 0 0 0 0 -13.4118 3.1974 -6.6033 H 0 0 0 0 0 0 -11.6202 4.1889 -5.1932 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 11 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 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 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 12 46 1 0 0 0 13 14 1 0 0 0 13 47 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 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 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 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC03486643 > -1.16417 > 0.000158881 > 1 > 25_R_22_26_51 $$$$ ZINC03491142 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.3403 -0.0237 0.6786 C 0 0 0 0 0 0 -2.0412 -1.3733 0.0101 C 0 0 0 0 0 0 -2.4052 -1.3801 -1.4029 N 0 0 0 0 0 0 -1.6986 -0.9750 -2.4881 C 0 0 0 0 0 0 -2.3657 -1.1615 -3.6330 N 0 0 0 0 0 0 -3.5791 -1.7022 -3.2892 N 0 0 0 0 0 0 -3.5566 -1.8077 -1.9617 C 0 0 0 0 0 0 -4.8942 -2.4420 -0.9979 S 0 0 0 0 0 0 -6.1242 -2.6924 -2.3274 C 0 0 0 0 0 0 -7.4777 -3.2272 -1.8580 C 0 0 0 0 0 0 -8.4070 -3.2776 -2.6597 O 0 0 0 0 0 0 -7.5611 -3.6052 -0.5703 N 0 0 0 0 0 0 -8.6628 -4.1317 0.1560 C 0 0 0 0 0 0 -9.7971 -4.7186 -0.4536 C 0 0 0 0 0 0 -10.8436 -5.2344 0.3357 C 0 0 0 0 0 0 -10.7781 -5.1698 1.7470 C 0 0 0 0 0 0 -9.6329 -4.6096 2.3520 C 0 0 0 0 0 0 -8.5856 -4.0943 1.5639 C 0 0 0 0 0 0 -11.8807 -5.7246 2.6046 C 0 0 0 0 0 0 -11.6271 -6.1991 3.7104 O 0 0 0 0 0 0 -13.1105 -5.5740 2.0903 N 0 0 0 0 0 0 -14.3786 -5.9863 2.5763 C 0 0 0 0 0 0 -14.5809 -6.6854 3.7908 C 0 0 0 0 0 0 -15.8798 -7.0525 4.1872 C 0 0 0 0 0 0 -16.9815 -6.7266 3.3767 C 0 0 0 0 0 0 -16.7862 -6.0337 2.1672 C 0 0 0 0 0 0 -15.4826 -5.6583 1.7566 C 0 0 0 0 0 0 -15.2098 -4.9811 0.5837 O 0 0 0 0 0 0 -16.2987 -4.6273 -0.2568 C 0 0 0 0 0 0 -0.3545 -0.3911 -2.4988 C 0 0 0 0 0 0 0.4724 -0.0391 -3.5315 C 0 0 0 0 0 0 1.6596 0.4860 -2.9491 C 0 0 0 0 0 0 1.4737 0.4190 -1.5982 C 0 0 0 0 0 0 0.2540 -0.1116 -1.3090 O 0 0 0 0 0 0 -2.0590 -0.0421 1.7318 H 0 0 0 0 0 0 -1.7888 0.7888 0.2044 H 0 0 0 0 0 0 -3.4026 0.2173 0.6243 H 0 0 0 0 0 0 -2.5814 -2.1685 0.5238 H 0 0 0 0 0 0 -0.9884 -1.6342 0.1113 H 0 0 0 0 0 0 -6.2931 -1.7455 -2.8417 H 0 0 0 0 0 0 -5.7226 -3.3886 -3.0646 H 0 0 0 0 0 0 -6.7174 -3.4324 -0.0433 H 0 0 0 0 0 0 -9.8815 -4.7968 -1.5273 H 0 0 0 0 0 0 -11.6885 -5.6913 -0.1592 H 0 0 0 0 0 0 -9.5596 -4.5745 3.4303 H 0 0 0 0 0 0 -7.7239 -3.6668 2.0555 H 0 0 0 0 0 0 -13.1525 -5.0947 1.2040 H 0 0 0 0 0 0 -13.7596 -6.9534 4.4375 H 0 0 0 0 0 0 -16.0279 -7.5853 5.1155 H 0 0 0 0 0 0 -17.9784 -7.0094 3.6827 H 0 0 0 0 0 0 -17.6558 -5.8029 1.5719 H 0 0 0 0 0 0 -15.9209 -4.0978 -1.1314 H 0 0 0 0 0 0 -16.8318 -5.5103 -0.6120 H 0 0 0 0 0 0 -16.9973 -3.9629 0.2536 H 0 0 0 0 0 0 0.2376 -0.1505 -4.5806 H 0 0 0 0 0 0 2.5363 0.8651 -3.4546 H 0 0 0 0 0 0 2.0754 0.6921 -0.7428 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 38 1 0 0 0 2 39 1 0 0 0 3 7 1 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 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 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 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 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 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 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 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 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 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 M END > ZINC03491142 > 5.51684 > 0.000131404 > 1 $$$$ ZINC03495698 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -0.2039 -1.6516 1.0875 C 0 0 0 0 0 0 -0.8538 -1.1088 2.3764 C 0 0 0 0 0 0 -1.5245 0.2462 2.0744 C 0 0 0 0 0 0 0.1479 -1.0382 3.5667 C 0 0 1 0 0 0 0.9230 -0.3067 3.3276 H 0 0 0 0 0 0 -0.4964 -0.6288 4.9000 C 0 0 0 0 0 0 -1.0429 -1.4916 5.5893 O 0 0 0 0 0 0 -0.4235 0.6746 5.2203 N 0 0 0 0 0 0 -0.9368 1.3520 6.3588 C 0 0 0 0 0 0 -1.2621 0.7036 7.5769 C 0 0 0 0 0 0 -1.7550 1.4461 8.6682 C 0 0 0 0 0 0 -1.9193 2.8385 8.5487 C 0 0 0 0 0 0 -1.5848 3.4962 7.3510 C 0 0 0 0 0 0 -1.0906 2.7532 6.2604 C 0 0 0 0 0 0 -2.5689 3.7906 9.9210 S 0 0 0 0 0 0 -2.7087 2.9353 11.1083 O 0 0 0 0 0 0 -1.8752 5.0846 9.9799 O 0 0 0 0 0 0 -4.1717 4.1840 9.4228 N 0 0 0 0 0 0 -5.1330 3.3916 8.9165 C 0 0 0 0 0 0 -6.1336 3.9659 8.1066 C 0 0 0 0 0 0 -7.1516 3.1662 7.5515 C 0 0 0 0 0 0 -7.1876 1.7732 7.8051 C 0 0 0 0 0 0 -6.1921 1.2084 8.6252 C 0 0 0 0 0 0 -5.1752 2.0066 9.1814 C 0 0 0 0 0 0 -8.1421 0.9166 7.3035 O 0 0 0 0 0 0 -9.1728 1.4609 6.4925 C 0 0 0 0 0 0 0.7616 -2.3402 3.7933 N 0 0 0 0 0 0 2.0246 -2.6744 3.5099 C 0 0 0 0 0 0 2.7989 -1.9186 2.9272 O 0 0 0 0 0 0 2.4305 -4.0492 3.9545 C 0 0 0 0 0 0 2.0642 -4.5107 5.2418 C 0 0 0 0 0 0 2.4548 -5.7907 5.6818 C 0 0 0 0 0 0 3.2200 -6.6194 4.8403 C 0 0 0 0 0 0 3.5937 -6.1658 3.5610 C 0 0 0 0 0 0 3.2053 -4.8869 3.1160 C 0 0 0 0 0 0 3.5662 -4.4948 1.8704 F 0 0 0 0 0 0 0.1410 -2.6789 1.2070 H 0 0 0 0 0 0 0.6566 -1.0495 0.7925 H 0 0 0 0 0 0 -0.9092 -1.6533 0.2561 H 0 0 0 0 0 0 -1.6497 -1.8040 2.6512 H 0 0 0 0 0 0 -2.2079 0.1633 1.2284 H 0 0 0 0 0 0 -2.1153 0.6074 2.9166 H 0 0 0 0 0 0 -0.7866 1.0093 1.8252 H 0 0 0 0 0 0 0.0139 1.2560 4.5229 H 0 0 0 0 0 0 -1.1361 -0.3614 7.7033 H 0 0 0 0 0 0 -2.0060 0.9537 9.5965 H 0 0 0 0 0 0 -1.7102 4.5668 7.2806 H 0 0 0 0 0 0 -0.8386 3.2721 5.3468 H 0 0 0 0 0 0 -4.3227 5.1769 9.3607 H 0 0 0 0 0 0 -6.1289 5.0253 7.8961 H 0 0 0 0 0 0 -7.8942 3.6468 6.9340 H 0 0 0 0 0 0 -6.2136 0.1490 8.8348 H 0 0 0 0 0 0 -4.4423 1.5399 9.8223 H 0 0 0 0 0 0 -9.7630 2.1978 7.0389 H 0 0 0 0 0 0 -8.7691 1.9181 5.5882 H 0 0 0 0 0 0 -9.8474 0.6621 6.1844 H 0 0 0 0 0 0 0.2004 -2.9896 4.3249 H 0 0 0 0 0 0 1.4913 -3.8788 5.9060 H 0 0 0 0 0 0 2.1724 -6.1341 6.6672 H 0 0 0 0 0 0 3.5229 -7.6010 5.1751 H 0 0 0 0 0 0 4.1804 -6.7981 2.9112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 48 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 49 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 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 M END > ZINC03495698 > 4_S_27_6_2_5 > -18.1054 > 6.52454e-05 > 1 > 4_S_27_6_2_5 $$$$ ZINC03504558 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.0946 8.4071 9.6086 C 0 0 0 0 0 0 0.9269 7.4979 8.9569 C 0 0 0 0 0 0 1.4624 6.4062 9.6666 C 0 0 0 0 0 0 2.4115 5.5638 9.0577 C 0 0 0 0 0 0 2.8420 5.8063 7.7297 C 0 0 0 0 0 0 2.3127 6.9102 7.0248 C 0 0 0 0 0 0 1.3504 7.7475 7.6370 C 0 0 0 0 0 0 2.7638 7.0880 5.6920 N 0 0 0 0 0 0 2.8370 8.2149 4.9606 C 0 0 0 0 0 0 2.4269 9.3136 5.3362 O 0 0 0 0 0 0 3.4732 8.0836 3.5689 C 0 0 1 0 0 0 3.1527 8.9474 2.9815 H 0 0 0 0 0 0 4.9974 8.0969 3.6948 C 0 0 0 0 0 0 5.7143 6.9199 4.0129 C 0 0 0 0 0 0 7.1169 6.9510 4.1339 C 0 0 0 0 0 0 7.8142 8.1585 3.9402 C 0 0 0 0 0 0 7.1075 9.3355 3.6280 C 0 0 0 0 0 0 5.7045 9.3047 3.5075 C 0 0 0 0 0 0 2.9754 6.8908 2.9722 O 0 0 0 0 0 0 3.0344 6.6958 1.6531 C 0 0 0 0 0 0 3.4637 7.4949 0.8243 O 0 0 0 0 0 0 2.4778 5.3358 1.2378 C 0 0 0 0 0 0 3.2910 4.1473 1.7971 C 0 0 1 0 0 0 4.3412 4.4315 1.8852 H 0 0 0 0 0 0 2.7826 3.7615 3.1989 C 0 0 0 0 0 0 3.2578 4.3084 4.1898 O 0 0 0 0 0 0 1.8072 2.8528 3.3428 N 0 0 0 0 0 0 1.1682 2.1007 2.3242 C 0 0 0 0 0 0 -0.0386 1.4389 2.6342 C 0 0 0 0 0 0 -0.6931 0.6624 1.6574 C 0 0 0 0 0 0 -0.1401 0.5350 0.3681 C 0 0 0 0 0 0 1.0697 1.1839 0.0549 C 0 0 0 0 0 0 1.7200 1.9646 1.0287 C 0 0 0 0 0 0 3.2395 2.7532 0.6339 S 0 0 0 0 0 0 3.7702 5.0284 7.0686 O 0 0 0 0 0 0 4.2912 3.8870 7.7302 C 0 0 0 0 0 0 -0.6278 7.8921 10.4081 H 0 0 0 0 0 0 0.3989 9.2824 10.0319 H 0 0 0 0 0 0 -0.8297 8.7480 8.8789 H 0 0 0 0 0 0 1.1485 6.2096 10.6815 H 0 0 0 0 0 0 2.7980 4.7384 9.6343 H 0 0 0 0 0 0 0.9248 8.5831 7.1016 H 0 0 0 0 0 0 3.1838 6.2637 5.2758 H 0 0 0 0 0 0 5.1927 5.9875 4.1701 H 0 0 0 0 0 0 7.6570 6.0475 4.3776 H 0 0 0 0 0 0 8.8904 8.1828 4.0335 H 0 0 0 0 0 0 7.6410 10.2637 3.4819 H 0 0 0 0 0 0 5.1694 10.2136 3.2713 H 0 0 0 0 0 0 2.4817 5.3028 0.1485 H 0 0 0 0 0 0 1.4336 5.2721 1.5438 H 0 0 0 0 0 0 1.4915 2.7133 4.2887 H 0 0 0 0 0 0 -0.4739 1.5228 3.6195 H 0 0 0 0 0 0 -1.6196 0.1607 1.8982 H 0 0 0 0 0 0 -0.6405 -0.0634 -0.3799 H 0 0 0 0 0 0 1.5002 1.0825 -0.9308 H 0 0 0 0 0 0 4.8432 4.1650 8.6290 H 0 0 0 0 0 0 3.5010 3.1822 7.9919 H 0 0 0 0 0 0 4.9834 3.3730 7.0633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 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 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 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 44 1 0 0 0 15 16 1 0 0 0 15 45 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 48 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 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 34 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 27 51 1 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 35 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03504558 > 11_R_19_9_13_12 > 23_S_34_25_22_24 > -6.94829 > 8.54035e-05 > 1 > 11_R_19_9_13_12 > 23_S_34_25_22_24 $$$$ ZINC03527986 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 7.0957 6.9188 -5.3527 C 0 0 0 0 0 0 6.8809 7.3869 -4.0297 O 0 0 0 0 0 0 6.4539 6.4820 -3.0826 C 0 0 0 0 0 0 6.3166 6.9566 -1.7634 C 0 0 0 0 0 0 5.8859 6.1038 -0.7290 C 0 0 0 0 0 0 5.5841 4.7540 -1.0016 C 0 0 0 0 0 0 5.7149 4.2718 -2.3214 C 0 0 0 0 0 0 6.1473 5.1257 -3.3548 C 0 0 0 0 0 0 5.1065 3.8319 0.1155 C 0 0 1 0 0 0 5.1665 4.3598 1.0685 H 0 0 0 0 0 0 3.6887 3.3451 -0.0720 C 0 0 0 0 0 0 3.6142 2.0150 0.0207 C 0 0 0 0 0 0 4.8785 1.5188 0.2231 N 0 0 0 0 0 0 5.8242 2.5538 0.2504 N 0 0 0 0 0 0 7.1610 2.3542 0.2694 C 0 0 0 0 0 0 7.9561 3.2915 0.2930 O 0 0 0 0 0 0 7.6770 0.9079 0.2875 C 0 0 0 0 0 0 9.0977 0.8817 0.2920 O 0 0 0 0 0 0 9.7397 -0.2943 0.2813 C 0 0 0 0 0 0 9.1453 -1.3753 0.2624 O 0 0 0 0 0 0 11.1940 -0.1602 0.2916 C 0 0 0 0 0 0 12.0452 -1.2406 0.2844 C 0 0 0 0 0 0 13.7206 -0.7624 0.2981 S 0 0 0 0 0 0 13.1914 0.9136 0.3164 C 0 0 0 0 0 0 11.8729 1.0662 0.3078 N 0 0 0 0 0 0 14.0697 1.9769 0.3256 N 0 0 0 0 0 0 15.5149 2.0680 0.2768 C 0 0 0 0 0 0 16.0225 2.1552 -1.1440 C 0 0 0 0 0 0 16.7563 3.1710 -1.6210 C 0 0 0 0 0 0 2.4454 1.1522 -0.2145 C 0 0 0 0 0 0 1.3527 1.6172 -0.9783 C 0 0 0 0 0 0 0.2346 0.7869 -1.1909 C 0 0 0 0 0 0 0.2007 -0.5070 -0.6362 C 0 0 0 0 0 0 1.2843 -0.9706 0.1344 C 0 0 0 0 0 0 2.4040 -0.1426 0.3472 C 0 0 0 0 0 0 7.8467 6.1280 -5.3789 H 0 0 0 0 0 0 6.1705 6.5552 -5.8015 H 0 0 0 0 0 0 7.4606 7.7398 -5.9697 H 0 0 0 0 0 0 6.5514 7.9877 -1.5438 H 0 0 0 0 0 0 5.7981 6.4914 0.2753 H 0 0 0 0 0 0 5.4839 3.2404 -2.5429 H 0 0 0 0 0 0 6.2362 4.7151 -4.3484 H 0 0 0 0 0 0 2.8711 4.0209 -0.2740 H 0 0 0 0 0 0 5.1198 0.6455 -0.2252 H 0 0 0 0 0 0 7.2910 0.4041 1.1756 H 0 0 0 0 0 0 7.2980 0.3865 -0.5933 H 0 0 0 0 0 0 11.7731 -2.2849 0.2719 H 0 0 0 0 0 0 13.5898 2.8636 0.2690 H 0 0 0 0 0 0 15.8377 2.9419 0.8444 H 0 0 0 0 0 0 15.9546 1.1945 0.7602 H 0 0 0 0 0 0 15.7671 1.3319 -1.7966 H 0 0 0 0 0 0 17.0932 3.1789 -2.6472 H 0 0 0 0 0 0 17.0295 4.0085 -0.9958 H 0 0 0 0 0 0 1.3657 2.6055 -1.4137 H 0 0 0 0 0 0 -0.5981 1.1437 -1.7797 H 0 0 0 0 0 0 -0.6586 -1.1421 -0.7981 H 0 0 0 0 0 0 1.2541 -1.9602 0.5672 H 0 0 0 0 0 0 3.2213 -0.5042 0.9538 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 44 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 17 46 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 47 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 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 35 2 0 0 0 30 31 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 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC03527986 > 9_R_14_6_11_10 > 3.85619 > 6.89225e-05 > 1 > 9_R_14_6_11_10 $$$$ ZINC03528552 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -8.7361 -1.8212 2.2809 C 0 0 0 0 0 0 -8.8058 -0.9527 1.0198 C 0 0 0 0 0 0 -8.7315 0.5474 1.3364 C 0 0 0 0 0 0 -8.8058 1.4173 0.0675 C 0 0 0 0 0 0 -8.7294 2.8579 0.3623 N 0 0 0 0 0 0 -9.9066 3.6036 0.1909 C 0 0 0 0 0 0 -10.1581 4.2872 -0.9672 C 0 0 0 0 0 0 -11.3161 5.0564 -1.1171 N 0 0 0 0 0 0 -12.2592 5.1311 -0.0622 C 0 0 0 0 0 0 -13.3055 5.7721 -0.1263 O 0 0 0 0 0 0 -11.9792 4.4269 1.0939 N 0 0 0 0 0 0 -12.6507 4.4925 1.8417 H 0 0 0 0 0 0 -10.8509 3.6555 1.3143 C 0 0 0 0 0 0 -10.7124 3.1052 2.4047 O 0 0 0 0 0 0 -11.5848 5.9320 -2.2427 C 0 0 0 0 0 0 -11.4172 7.4224 -1.9670 C 0 0 0 0 0 0 -12.2811 8.3501 -2.5855 C 0 0 0 0 0 0 -12.1301 9.7300 -2.3462 C 0 0 0 0 0 0 -11.1120 10.1898 -1.4891 C 0 0 0 0 0 0 -10.2449 9.2689 -0.8718 C 0 0 0 0 0 0 -10.3940 7.8899 -1.1121 C 0 0 0 0 0 0 -9.2589 4.2244 -2.0297 N 0 0 0 0 0 0 -7.5347 3.4508 0.6207 C 0 0 0 0 0 0 -6.4727 2.8316 0.5833 O 0 0 0 0 0 0 -7.4845 4.9364 0.8580 C 0 0 0 0 0 0 -8.1577 5.5379 1.9459 C 0 0 0 0 0 0 -8.0993 6.9329 2.1334 C 0 0 0 0 0 0 -7.3493 7.7319 1.2492 C 0 0 0 0 0 0 -6.6471 7.1361 0.1824 C 0 0 0 0 0 0 -6.7063 5.7415 -0.0007 C 0 0 0 0 0 0 -5.8900 7.8988 -0.6658 O 0 0 0 0 0 0 -6.5635 8.6394 -1.6006 C 0 0 0 0 0 0 -7.2484 8.0109 -2.6621 C 0 0 0 0 0 0 -7.9328 8.7855 -3.6193 C 0 0 0 0 0 0 -7.9280 10.1907 -3.5217 C 0 0 0 0 0 0 -7.2362 10.8209 -2.4688 C 0 0 0 0 0 0 -6.5530 10.0455 -1.5113 C 0 0 0 0 0 0 -7.8035 -1.6570 2.8219 H 0 0 0 0 0 0 -9.5602 -1.5994 2.9598 H 0 0 0 0 0 0 -8.7902 -2.8805 2.0283 H 0 0 0 0 0 0 -9.7310 -1.1708 0.4847 H 0 0 0 0 0 0 -7.9893 -1.2266 0.3502 H 0 0 0 0 0 0 -7.8040 0.7541 1.8731 H 0 0 0 0 0 0 -9.5427 0.8095 2.0158 H 0 0 0 0 0 0 -9.7323 1.1983 -0.4659 H 0 0 0 0 0 0 -8.0029 1.1393 -0.6184 H 0 0 0 0 0 0 -10.9494 5.6356 -3.0733 H 0 0 0 0 0 0 -12.6059 5.7069 -2.5585 H 0 0 0 0 0 0 -13.0686 8.0066 -3.2406 H 0 0 0 0 0 0 -12.7972 10.4360 -2.8190 H 0 0 0 0 0 0 -10.9931 11.2479 -1.3075 H 0 0 0 0 0 0 -9.4548 9.6191 -0.2238 H 0 0 0 0 0 0 -9.7119 7.1977 -0.6400 H 0 0 0 0 0 0 -8.4150 3.6688 -1.9823 H 0 0 0 0 0 0 -9.3487 4.8092 -2.8475 H 0 0 0 0 0 0 -8.7121 4.9319 2.6487 H 0 0 0 0 0 0 -8.6209 7.3899 2.9621 H 0 0 0 0 0 0 -7.2990 8.8009 1.3952 H 0 0 0 0 0 0 -6.1537 5.2884 -0.8112 H 0 0 0 0 0 0 -7.2540 6.9341 -2.7358 H 0 0 0 0 0 0 -8.4682 8.3032 -4.4236 H 0 0 0 0 0 0 -8.4587 10.7842 -4.2521 H 0 0 0 0 0 0 -7.2306 11.8985 -2.3945 H 0 0 0 0 0 0 -6.0203 10.5271 -0.7048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 13 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 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 47 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 22 55 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 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03528552 > 9.59969 > 4.93563e-05 > 1 $$$$ ZINC03565736 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -5.5440 3.6556 1.7951 C 0 0 0 0 0 0 -4.3873 2.7549 2.2432 C 0 0 0 0 0 0 -3.2516 2.7014 1.2126 C 0 0 0 0 0 0 -2.0909 1.8002 1.6683 C 0 0 0 0 0 0 -0.9917 1.7869 0.7237 N 0 0 0 0 0 0 0.0626 2.7037 0.7493 C 0 0 0 0 0 0 1.1071 2.6200 -0.1384 C 0 0 0 0 0 0 1.0922 1.6008 -1.1981 C 0 0 0 0 0 0 1.9421 1.4569 -2.0775 O 0 0 0 0 0 0 0.0016 0.7463 -1.1833 N 0 0 0 0 0 0 -0.0424 0.0409 -1.8996 H 0 0 0 0 0 0 -1.0405 0.7873 -0.2771 C 0 0 0 0 0 0 -1.9517 -0.0309 -0.3833 O 0 0 0 0 0 0 2.1804 3.5380 -0.1432 N 0 0 0 0 0 0 3.5396 2.9858 0.0729 C 0 0 0 0 0 0 4.1527 3.2516 1.4461 C 0 0 0 0 0 0 5.3338 4.0194 1.5523 C 0 0 0 0 0 0 5.8943 4.2984 2.8113 C 0 0 0 0 0 0 5.2900 3.7896 3.9735 C 0 0 0 0 0 0 4.1395 2.9855 3.8747 C 0 0 0 0 0 0 3.5671 2.6973 2.6105 C 0 0 0 0 0 0 2.4777 1.8710 2.4444 O 0 0 0 0 0 0 1.7510 1.4694 3.5964 C 0 0 0 0 0 0 1.9257 4.8309 -0.4738 C 0 0 0 0 0 0 0.7934 5.2015 -0.7917 O 0 0 0 0 0 0 3.0444 5.8890 -0.4662 C 0 0 0 0 0 0 2.5505 7.2383 0.0569 C 0 0 0 0 0 0 2.2960 8.2651 -0.8793 C 0 0 0 0 0 0 1.8423 9.5271 -0.4572 C 0 0 0 0 0 0 1.6375 9.7784 0.9102 C 0 0 0 0 0 0 1.8846 8.7676 1.8599 C 0 0 0 0 0 0 2.3441 7.4892 1.4425 C 0 0 0 0 0 0 2.5785 6.5008 2.4288 C 0 0 0 0 0 0 2.3630 6.7739 3.7923 C 0 0 0 0 0 0 1.9084 8.0424 4.1935 C 0 0 0 0 0 0 1.6699 9.0372 3.2277 C 0 0 0 0 0 0 0.0018 3.7074 1.7132 N 0 0 0 0 0 0 -5.2099 4.6821 1.6410 H 0 0 0 0 0 0 -5.9802 3.3018 0.8602 H 0 0 0 0 0 0 -6.3364 3.6736 2.5438 H 0 0 0 0 0 0 -4.7649 1.7472 2.4224 H 0 0 0 0 0 0 -4.0011 3.1138 3.1980 H 0 0 0 0 0 0 -2.8834 3.7104 1.0221 H 0 0 0 0 0 0 -3.6427 2.3347 0.2621 H 0 0 0 0 0 0 -2.4145 0.7706 1.8336 H 0 0 0 0 0 0 -1.6773 2.1187 2.6249 H 0 0 0 0 0 0 3.5441 1.9017 -0.0453 H 0 0 0 0 0 0 4.2049 3.3467 -0.7127 H 0 0 0 0 0 0 5.8137 4.4126 0.6679 H 0 0 0 0 0 0 6.7882 4.9012 2.8853 H 0 0 0 0 0 0 5.7199 4.0006 4.9419 H 0 0 0 0 0 0 3.7227 2.5878 4.7869 H 0 0 0 0 0 0 1.4093 2.3307 4.1721 H 0 0 0 0 0 0 0.8672 0.9128 3.2844 H 0 0 0 0 0 0 2.3451 0.8153 4.2354 H 0 0 0 0 0 0 3.9055 5.6022 0.1216 H 0 0 0 0 0 0 3.4052 5.9975 -1.4888 H 0 0 0 0 0 0 2.4386 8.0859 -1.9352 H 0 0 0 0 0 0 1.6468 10.3018 -1.1842 H 0 0 0 0 0 0 1.2865 10.7501 1.2254 H 0 0 0 0 0 0 2.9258 5.5161 2.1673 H 0 0 0 0 0 0 2.5495 6.0055 4.5286 H 0 0 0 0 0 0 1.7430 8.2533 5.2400 H 0 0 0 0 0 0 1.3203 10.0097 3.5423 H 0 0 0 0 0 0 0.4779 4.5675 1.4704 H 0 0 0 0 0 0 -0.9070 3.8914 2.1088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 12 1 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 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 24 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 M END > ZINC03565736 > 5.25545 > 8.3419e-05 > 1 $$$$ ZINC03574158 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -4.7495 3.4283 1.7515 C 0 0 0 0 0 0 -3.4606 2.8141 1.2460 C 0 0 0 0 0 0 -2.8151 3.3523 0.1156 C 0 0 0 0 0 0 -1.6199 2.7775 -0.3536 C 0 0 0 0 0 0 -1.0587 1.6613 0.3017 C 0 0 0 0 0 0 -1.7083 1.1144 1.4337 C 0 0 0 0 0 0 -2.9066 1.6953 1.8996 C 0 0 0 0 0 0 -1.1230 -0.0780 2.1714 C 0 0 0 0 0 0 0.0878 1.1203 -0.1426 N 0 0 0 0 0 0 1.5496 1.9420 -0.5210 S 0 0 0 0 0 0 2.5985 0.9232 -0.3751 O 0 0 0 0 0 0 1.3156 2.6353 -1.7964 O 0 0 0 0 0 0 1.6913 3.1305 0.8104 C 0 0 0 0 0 0 1.4539 4.4969 0.5690 C 0 0 0 0 0 0 1.5231 5.4129 1.6374 C 0 0 0 0 0 0 1.8268 4.9587 2.9380 C 0 0 0 0 0 0 2.0760 3.5852 3.1787 C 0 0 0 0 0 0 1.9997 2.6728 2.1041 C 0 0 0 0 0 0 2.3617 3.0730 4.5588 C 0 0 0 0 0 0 2.0093 1.9461 4.9084 O 0 0 0 0 0 0 3.0733 3.8822 5.3512 N 0 0 0 0 0 0 3.4180 3.4868 6.6391 N 0 0 0 0 0 0 3.9638 4.3465 7.5791 C 0 0 0 0 0 0 4.2244 5.6465 7.3433 C 0 0 0 0 0 0 4.1903 3.7364 8.9025 C 0 0 0 0 0 0 4.7502 2.4466 9.0082 C 0 0 0 0 0 0 4.9780 1.8664 10.2689 C 0 0 0 0 0 0 4.6519 2.5687 11.4549 C 0 0 0 0 0 0 4.0955 3.8648 11.3618 C 0 0 0 0 0 0 3.8726 4.4385 10.0847 C 0 0 0 0 0 0 3.7974 4.5035 12.5484 O 0 0 0 0 0 0 3.2290 5.8028 12.4963 C 0 0 0 0 0 0 4.8482 2.0594 12.7220 O 0 0 0 0 0 0 5.4039 0.7599 12.8517 C 0 0 0 0 0 0 -5.6066 2.9182 1.3113 H 0 0 0 0 0 0 -4.8197 3.3455 2.8365 H 0 0 0 0 0 0 -4.8079 4.4855 1.4911 H 0 0 0 0 0 0 -3.2338 4.2039 -0.4006 H 0 0 0 0 0 0 -1.1422 3.1950 -1.2285 H 0 0 0 0 0 0 -3.4043 1.2831 2.7655 H 0 0 0 0 0 0 -0.1236 0.1561 2.5403 H 0 0 0 0 0 0 -1.7363 -0.3563 3.0286 H 0 0 0 0 0 0 -1.0594 -0.9429 1.5107 H 0 0 0 0 0 0 0.2731 0.1907 0.1924 H 0 0 0 0 0 0 1.2075 4.8287 -0.4295 H 0 0 0 0 0 0 1.3286 6.4611 1.4597 H 0 0 0 0 0 0 1.8467 5.6727 3.7492 H 0 0 0 0 0 0 2.1647 1.6166 2.2655 H 0 0 0 0 0 0 3.4221 4.7776 5.0489 H 0 0 0 0 0 0 3.1047 2.5573 6.9048 H 0 0 0 0 0 0 4.6393 6.2771 8.1167 H 0 0 0 0 0 0 4.0404 6.1138 6.3890 H 0 0 0 0 0 0 5.0228 1.8969 8.1190 H 0 0 0 0 0 0 5.4100 0.8786 10.2985 H 0 0 0 0 0 0 3.4418 5.4221 9.9896 H 0 0 0 0 0 0 3.8995 6.5122 12.0095 H 0 0 0 0 0 0 2.2681 5.7973 11.9801 H 0 0 0 0 0 0 3.0547 6.1585 13.5116 H 0 0 0 0 0 0 5.4894 0.5107 13.9093 H 0 0 0 0 0 0 4.7680 0.0058 12.3863 H 0 0 0 0 0 0 6.4042 0.7090 12.4197 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 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 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 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 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 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 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC03574158 > -14.6301 > 7.83452e-05 > 1 $$$$ ZINC03597876 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 8.6257 0.3719 2.4398 C 0 0 0 0 0 0 8.2687 -1.1167 2.5943 C 0 0 0 0 0 0 6.8032 -1.4777 2.2540 C 0 0 0 0 0 0 5.8340 -0.6767 3.1498 C 0 0 0 0 0 0 6.6119 -2.9952 2.4562 C 0 0 0 0 0 0 6.6602 -1.1421 0.8708 O 0 0 0 0 0 0 5.5047 -1.2458 0.1726 C 0 0 0 0 0 0 4.4076 -1.6201 0.5935 O 0 0 0 0 0 0 5.6877 -0.8097 -1.2920 C 0 0 0 0 0 0 6.6481 -1.2060 -1.9574 O 0 0 0 0 0 0 4.5901 0.0475 -1.9244 C 0 0 0 0 0 0 4.4362 1.3715 -1.1514 C 0 0 0 0 0 0 5.3961 2.1425 -1.1436 O 0 0 0 0 0 0 3.2574 1.6892 -0.5516 N 0 0 0 0 0 0 3.1286 2.8917 0.2868 C 0 0 0 0 0 0 3.8803 2.8417 1.6116 C 0 0 0 0 0 0 3.2467 2.3165 2.7577 C 0 0 0 0 0 0 3.9179 2.2939 3.9956 C 0 0 0 0 0 0 5.2322 2.7933 4.0967 C 0 0 0 0 0 0 5.9143 2.7640 5.3305 C 0 0 0 0 0 0 7.2303 3.2584 5.4214 C 0 0 0 0 0 0 7.8671 3.7848 4.2807 C 0 0 0 0 0 0 7.1900 3.8163 3.0460 C 0 0 0 0 0 0 5.8738 3.3205 2.9490 C 0 0 0 0 0 0 5.1945 3.3458 1.7144 C 0 0 0 0 0 0 2.0946 0.8857 -0.6806 C 0 0 0 0 0 0 1.7022 0.0400 0.3750 C 0 0 0 0 0 0 0.5475 -0.7533 0.2467 C 0 0 0 0 0 0 -0.2349 -0.7109 -0.9311 C 0 0 0 0 0 0 0.1552 0.1555 -1.9875 C 0 0 0 0 0 0 1.3141 0.9469 -1.8540 C 0 0 0 0 0 0 -0.7136 0.2571 -3.4802 Cl 0 0 0 0 0 0 -1.4721 -1.5592 -1.0113 C 0 0 0 0 0 0 -2.5554 -1.1228 -1.3774 O 0 0 0 0 0 0 -1.3247 -2.8301 -0.6537 N 0 0 0 0 0 0 8.4033 0.7378 1.4369 H 0 0 0 0 0 0 8.0802 0.9916 3.1507 H 0 0 0 0 0 0 9.6882 0.5342 2.6196 H 0 0 0 0 0 0 8.4940 -1.4224 3.6168 H 0 0 0 0 0 0 8.9373 -1.6980 1.9572 H 0 0 0 0 0 0 4.8024 -1.0125 3.0495 H 0 0 0 0 0 0 6.0983 -0.7688 4.2033 H 0 0 0 0 0 0 5.8521 0.3811 2.8945 H 0 0 0 0 0 0 7.2779 -3.5676 1.8096 H 0 0 0 0 0 0 6.8241 -3.2841 3.4858 H 0 0 0 0 0 0 5.5918 -3.3124 2.2397 H 0 0 0 0 0 0 3.6841 -0.5522 -1.9741 H 0 0 0 0 0 0 4.8693 0.2795 -2.9515 H 0 0 0 0 0 0 3.4744 3.7575 -0.2811 H 0 0 0 0 0 0 2.0757 3.0920 0.4919 H 0 0 0 0 0 0 2.2357 1.9407 2.6966 H 0 0 0 0 0 0 3.4197 1.8925 4.8657 H 0 0 0 0 0 0 5.4331 2.3630 6.2104 H 0 0 0 0 0 0 7.7512 3.2353 6.3676 H 0 0 0 0 0 0 8.8763 4.1641 4.3512 H 0 0 0 0 0 0 7.6856 4.2180 2.1740 H 0 0 0 0 0 0 5.6851 3.7539 0.8420 H 0 0 0 0 0 0 2.2916 -0.0152 1.2803 H 0 0 0 0 0 0 0.2549 -1.3895 1.0698 H 0 0 0 0 0 0 1.6005 1.6000 -2.6662 H 0 0 0 0 0 0 -0.4199 -3.1801 -0.3872 H 0 0 0 0 0 0 -2.1346 -3.4263 -0.7078 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 7 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 47 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 25 57 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 60 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC03597876 > 5.73021 > 0.000141767 > 1 $$$$ ZINC03613223 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 2.7470 1.2159 -5.7224 C 0 0 0 0 0 0 2.1508 2.0277 -4.5662 C 0 0 0 0 0 0 1.0249 1.2791 -3.8390 C 0 0 0 0 0 0 0.4316 2.0966 -2.6825 C 0 0 0 0 0 0 -0.6311 1.3567 -2.0176 N 0 0 0 0 0 0 -1.3132 1.8153 -0.9616 C 0 0 0 0 0 0 -1.1166 2.9295 -0.4741 O 0 0 0 0 0 0 -2.4080 0.9112 -0.4469 C 0 0 0 0 0 0 -2.1886 -0.4881 -0.4342 C 0 0 0 0 0 0 -3.1713 -1.3720 0.0456 C 0 0 0 0 0 0 -4.3863 -0.8656 0.5338 C 0 0 0 0 0 0 -4.6170 0.5212 0.5470 C 0 0 0 0 0 0 -3.6411 1.4262 0.0579 C 0 0 0 0 0 0 -3.8435 2.8385 0.0872 N 0 0 0 0 0 0 -4.9568 3.5680 0.2638 C 0 0 0 0 0 0 -6.0956 3.1106 0.3468 O 0 0 0 0 0 0 -4.7366 5.0560 0.2433 C 0 0 0 0 0 0 -3.5228 5.6277 0.6940 C 0 0 0 0 0 0 -3.3423 7.0244 0.6779 C 0 0 0 0 0 0 -4.3757 7.8746 0.2291 C 0 0 0 0 0 0 -5.5862 7.3079 -0.2190 C 0 0 0 0 0 0 -5.7670 5.9111 -0.2047 C 0 0 0 0 0 0 -4.2363 9.2118 0.2103 N 0 0 0 0 0 0 -3.2679 10.2257 1.2131 S 0 0 0 0 0 0 -1.8703 9.9227 0.8710 O 0 0 0 0 0 0 -3.8309 11.5705 1.0277 O 0 0 0 0 0 0 -3.6353 9.6544 2.8714 C 0 0 0 0 0 0 -4.8785 9.9726 3.4500 C 0 0 0 0 0 0 -5.1836 9.5108 4.7461 C 0 0 0 0 0 0 -4.2457 8.7321 5.4578 C 0 0 0 0 0 0 -2.9989 8.4213 4.8733 C 0 0 0 0 0 0 -2.6921 8.8828 3.5776 C 0 0 0 0 0 0 -4.5739 8.2364 6.8511 C 0 0 0 0 0 0 3.5424 1.7731 -6.2185 H 0 0 0 0 0 0 3.1732 0.2764 -5.3690 H 0 0 0 0 0 0 1.9915 0.9807 -6.4727 H 0 0 0 0 0 0 1.7723 2.9758 -4.9513 H 0 0 0 0 0 0 2.9421 2.2786 -3.8583 H 0 0 0 0 0 0 1.4106 0.3322 -3.4579 H 0 0 0 0 0 0 0.2383 1.0313 -4.5535 H 0 0 0 0 0 0 0.0327 3.0430 -3.0532 H 0 0 0 0 0 0 1.2082 2.3433 -1.9557 H 0 0 0 0 0 0 -0.8986 0.4598 -2.3905 H 0 0 0 0 0 0 -1.2519 -0.8996 -0.7810 H 0 0 0 0 0 0 -2.9902 -2.4376 0.0494 H 0 0 0 0 0 0 -5.1423 -1.5391 0.9112 H 0 0 0 0 0 0 -5.5558 0.8668 0.9526 H 0 0 0 0 0 0 -3.0033 3.3834 -0.0687 H 0 0 0 0 0 0 -2.7157 5.0073 1.0573 H 0 0 0 0 0 0 -2.3966 7.4294 1.0068 H 0 0 0 0 0 0 -6.3928 7.9356 -0.5689 H 0 0 0 0 0 0 -6.7048 5.4907 -0.5409 H 0 0 0 0 0 0 -4.9425 9.7293 -0.2852 H 0 0 0 0 0 0 -5.5874 10.5687 2.8941 H 0 0 0 0 0 0 -6.1381 9.7566 5.1893 H 0 0 0 0 0 0 -2.2741 7.8293 5.4139 H 0 0 0 0 0 0 -1.7410 8.6496 3.1214 H 0 0 0 0 0 0 -4.2542 8.9661 7.5954 H 0 0 0 0 0 0 -5.6464 8.0761 6.9656 H 0 0 0 0 0 0 -4.0703 7.2915 7.0578 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 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 48 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 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC03613223 > 1.31048 > 0.000107396 > 1 $$$$ ZINC03618087 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 -2.3314 0.8304 -3.3979 C 0 0 0 0 0 0 -2.7419 1.4496 -4.7475 C 0 0 0 0 0 0 -1.9655 2.7619 -4.9949 C 0 0 0 0 0 0 -3.0039 3.8939 -5.0749 C 0 0 1 0 0 0 -3.2672 3.9753 -6.1308 H 0 0 0 0 0 0 -4.2364 3.3586 -4.3152 C 0 0 2 0 0 0 -4.0289 3.3987 -3.2457 H 0 0 0 0 0 0 -4.2231 1.8729 -4.7067 C 0 0 0 0 0 0 -5.5965 4.0837 -4.5542 C 0 0 2 0 0 0 -5.6225 5.5440 -4.0385 C 0 0 0 0 0 0 -4.7507 6.5007 -4.8169 C 0 0 0 0 0 0 -5.1359 7.6637 -5.4263 C 0 0 0 0 0 0 -4.0873 8.2707 -6.0380 O 0 0 0 0 0 0 -3.0103 7.4774 -5.8099 C 0 0 0 0 0 0 -3.3534 6.3806 -5.0690 C 0 0 0 0 0 0 -2.4550 5.2633 -4.6197 C 0 0 1 0 0 0 -1.4973 5.4258 -5.1169 H 0 0 0 0 0 0 -2.3095 5.2819 -3.2063 O 0 0 0 0 0 0 -1.1012 5.3509 -2.6329 C 0 0 0 0 0 0 -0.0245 5.4781 -3.2211 O 0 0 0 0 0 0 -1.1626 5.3038 -1.0980 C 0 0 1 0 0 0 -1.6725 6.2174 -0.7883 H 0 0 0 0 0 0 -1.9310 4.0645 -0.5578 C 0 0 2 0 0 0 -2.5931 3.6653 -1.3273 H 0 0 0 0 0 0 -2.8257 4.4334 0.6215 C 0 0 0 0 0 0 -2.2599 4.7293 1.8810 C 0 0 0 0 0 0 -3.0861 5.0823 2.9653 C 0 0 0 0 0 0 -4.4826 5.1425 2.7959 C 0 0 0 0 0 0 -5.0525 4.8496 1.5420 C 0 0 0 0 0 0 -4.2266 4.4973 0.4569 C 0 0 0 0 0 0 -0.9896 2.9918 -0.2572 N 0 0 0 0 0 0 -1.2846 1.7685 0.1896 C 0 0 0 0 0 0 -2.4261 1.3121 0.1974 O 0 0 0 0 0 0 -0.1038 0.9283 0.5810 C 0 0 0 0 0 0 1.0444 1.5104 1.1692 C 0 0 0 0 0 0 2.1395 0.7050 1.5402 C 0 0 0 0 0 0 2.0929 -0.6871 1.3349 C 0 0 0 0 0 0 0.9481 -1.2756 0.7647 C 0 0 0 0 0 0 -0.1471 -0.4708 0.3940 C 0 0 0 0 0 0 0.1736 5.3192 -0.5977 O 0 0 0 0 0 0 -6.7536 3.3121 -3.8928 C 0 0 0 0 0 0 -5.9029 4.1110 -5.9325 O 0 0 0 0 0 0 -2.4919 0.4301 -5.8721 C 0 0 0 0 0 0 -2.8836 -0.0880 -3.1949 H 0 0 0 0 0 0 -1.2694 0.5832 -3.3749 H 0 0 0 0 0 0 -2.5278 1.5109 -2.5700 H 0 0 0 0 0 0 -1.3702 2.7270 -5.9085 H 0 0 0 0 0 0 -1.2575 2.9403 -4.1853 H 0 0 0 0 0 0 -4.8075 1.2570 -4.0221 H 0 0 0 0 0 0 -4.6760 1.7588 -5.6932 H 0 0 0 0 0 0 -6.6422 5.9316 -4.0684 H 0 0 0 0 0 0 -5.3209 5.5757 -2.9906 H 0 0 0 0 0 0 -6.0795 8.1836 -5.5196 H 0 0 0 0 0 0 -2.0832 7.8304 -6.2391 H 0 0 0 0 0 0 -1.1881 4.6867 2.0147 H 0 0 0 0 0 0 -2.6481 5.3041 3.9277 H 0 0 0 0 0 0 -5.1167 5.4087 3.6292 H 0 0 0 0 0 0 -6.1246 4.8891 1.4150 H 0 0 0 0 0 0 -4.6762 4.2655 -0.4976 H 0 0 0 0 0 0 -0.0233 3.2880 -0.2533 H 0 0 0 0 0 0 1.0911 2.5749 1.3501 H 0 0 0 0 0 0 3.0138 1.1549 1.9884 H 0 0 0 0 0 0 2.9316 -1.3047 1.6220 H 0 0 0 0 0 0 0.9065 -2.3448 0.6150 H 0 0 0 0 0 0 -1.0276 -0.9273 -0.0370 H 0 0 0 0 0 0 0.6880 5.7530 -1.2704 H 0 0 0 0 0 0 -6.5912 3.1975 -2.8207 H 0 0 0 0 0 0 -7.7063 3.8251 -4.0284 H 0 0 0 0 0 0 -6.8767 2.3156 -4.3172 H 0 0 0 0 0 0 -5.3667 4.7813 -6.3329 H 0 0 0 0 0 0 -2.7590 0.8373 -6.8481 H 0 0 0 0 0 0 -1.4426 0.1360 -5.9157 H 0 0 0 0 0 0 -3.0813 -0.4754 -5.7232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 16 1 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 49 1 0 0 0 8 50 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 51 1 0 0 0 10 52 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 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 23 1 0 0 0 21 40 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 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 41 68 1 0 0 0 41 69 1 0 0 0 42 70 1 0 0 0 43 71 1 0 0 0 43 72 1 0 0 0 43 73 1 0 0 0 M END > ZINC03618087 > 4_S_16_6_3_5 > 6_S_9_4_8_7 > 9_R_42_6_10_41 > 16_S_18_15_4_17 > 21_R_40_19_23_22 > 23_S_31_21_25_24 > 8.96863 > 5.27884e-05 > 1 > 4_S_16_6_3_5 > 6_S_9_4_8_7 > 9_R_42_6_10_41 > 16_S_18_15_4_17 > 21_R_40_19_23_22 > 23_S_31_21_25_24 $$$$ ZINC03618090 3D Structure written by MMmdl. 77 82 0 0 1 0 999 V2000 -3.1089 0.5807 -2.5819 C 0 0 0 0 0 0 -2.9631 1.5681 -1.4091 C 0 0 0 0 0 0 -2.7055 2.9975 -1.9454 C 0 0 0 0 0 0 -1.5045 3.5789 -1.1637 C 0 0 2 0 0 0 -0.9739 4.2929 -1.7942 H 0 0 0 0 0 0 -0.6726 2.2899 -1.0075 C 0 0 2 0 0 0 -0.4096 2.0038 -2.0295 H 0 0 0 0 0 0 -1.7056 1.2428 -0.5721 C 0 0 0 0 0 0 0.6959 2.3079 -0.2774 C 0 0 1 0 0 0 0.6899 2.7953 1.1834 C 0 0 0 0 0 0 0.3190 4.2500 1.4829 C 0 0 1 0 0 0 0.3803 5.4332 0.5330 C 0 0 0 0 0 0 -0.9472 4.9166 1.0562 C 0 0 1 0 0 0 -1.9958 4.2945 0.1339 C 0 0 1 0 0 0 -2.5485 3.5702 0.7313 H 0 0 0 0 0 0 -2.8487 5.3577 -0.2941 O 0 0 0 0 0 0 -4.1121 5.4602 0.1598 C 0 0 0 0 0 0 -4.5852 4.8282 1.1075 O 0 0 0 0 0 0 -4.9602 6.5000 -0.5938 C 0 0 1 0 0 0 -4.5262 7.4781 -0.3818 H 0 0 0 0 0 0 -4.9930 6.2555 -2.1258 C 0 0 2 0 0 0 -4.0032 5.9332 -2.4559 H 0 0 0 0 0 0 -5.3025 7.5264 -2.9114 C 0 0 0 0 0 0 -6.6127 8.0535 -2.9361 C 0 0 0 0 0 0 -6.8936 9.2291 -3.6587 C 0 0 0 0 0 0 -5.8661 9.8851 -4.3628 C 0 0 0 0 0 0 -4.5579 9.3649 -4.3432 C 0 0 0 0 0 0 -4.2764 8.1900 -3.6192 C 0 0 0 0 0 0 -5.9241 5.1741 -2.4238 N 0 0 0 0 0 0 -5.9327 4.4276 -3.5303 C 0 0 0 0 0 0 -5.0557 4.4891 -4.3895 O 0 0 0 0 0 0 -7.0195 3.3948 -3.5941 C 0 0 0 0 0 0 -8.3044 3.6517 -3.0601 C 0 0 0 0 0 0 -9.3129 2.6701 -3.1308 C 0 0 0 0 0 0 -9.0481 1.4294 -3.7417 C 0 0 0 0 0 0 -7.7769 1.1725 -4.2894 C 0 0 0 0 0 0 -6.7689 2.1540 -4.2199 C 0 0 0 0 0 0 -6.2857 6.4362 -0.0739 O 0 0 0 0 0 0 -1.5582 5.5043 2.3166 C 0 0 0 0 0 0 -0.5830 5.3068 3.3277 O 0 0 0 0 0 0 0.4552 4.5648 2.9412 C 0 0 0 0 0 0 1.3844 4.1981 3.6556 O 0 0 0 0 0 0 1.3328 0.9055 -0.3312 C 0 0 0 0 0 0 1.5794 3.1031 -1.0361 O 0 0 0 0 0 0 -4.2408 1.5085 -0.5508 C 0 0 0 0 0 0 -3.2749 -0.4374 -2.2283 H 0 0 0 0 0 0 -3.9523 0.8472 -3.2202 H 0 0 0 0 0 0 -2.2164 0.5664 -3.2090 H 0 0 0 0 0 0 -2.4327 2.9579 -3.0018 H 0 0 0 0 0 0 -3.6007 3.6117 -1.9156 H 0 0 0 0 0 0 -1.3574 0.2230 -0.7393 H 0 0 0 0 0 0 -1.9050 1.3376 0.4958 H 0 0 0 0 0 0 0.0263 2.1547 1.7665 H 0 0 0 0 0 0 1.6844 2.6247 1.6001 H 0 0 0 0 0 0 0.5962 5.2857 -0.5192 H 0 0 0 0 0 0 0.7385 6.3819 0.9288 H 0 0 0 0 0 0 -7.4047 7.5580 -2.3929 H 0 0 0 0 0 0 -7.8981 9.6266 -3.6731 H 0 0 0 0 0 0 -6.0820 10.7850 -4.9204 H 0 0 0 0 0 0 -3.7705 9.8647 -4.8888 H 0 0 0 0 0 0 -3.2701 7.7964 -3.6212 H 0 0 0 0 0 0 -6.6559 5.0454 -1.7407 H 0 0 0 0 0 0 -8.5301 4.6043 -2.6027 H 0 0 0 0 0 0 -10.2925 2.8710 -2.7215 H 0 0 0 0 0 0 -9.8225 0.6780 -3.7982 H 0 0 0 0 0 0 -7.5748 0.2248 -4.7674 H 0 0 0 0 0 0 -5.7959 1.9558 -4.6479 H 0 0 0 0 0 0 -6.1947 6.0940 0.8088 H 0 0 0 0 0 0 -1.7840 6.5621 2.1805 H 0 0 0 0 0 0 -2.4703 4.9742 2.5905 H 0 0 0 0 0 0 2.3531 0.9041 0.0543 H 0 0 0 0 0 0 0.7705 0.1879 0.2668 H 0 0 0 0 0 0 1.3715 0.5204 -1.3513 H 0 0 0 0 0 0 2.4378 3.0772 -0.6397 H 0 0 0 0 0 0 -4.2042 2.1927 0.2956 H 0 0 0 0 0 0 -5.1230 1.7686 -1.1380 H 0 0 0 0 0 0 -4.4007 0.5069 -0.1502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 49 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 14 1 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 51 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 53 1 0 0 0 10 54 1 0 0 0 11 13 1 0 0 0 11 41 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 55 1 0 0 0 12 56 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 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 38 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 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 43 71 1 0 0 0 43 72 1 0 0 0 43 73 1 0 0 0 44 74 1 0 0 0 45 75 1 0 0 0 45 76 1 0 0 0 45 77 1 0 0 0 M END > ZINC03618090 > 4_R_14_6_3_5 > 6_S_9_4_8_7 > 9_S_44_6_10_43 > 11_S_41_13_10_12 > 13_R_14_39_11_12 > 14_S_16_13_4_15 > 19_R_38_17_21_20 > 21_S_29_19_23_22 > 33.1556 > 7.01656e-05 > 1 > 4_R_14_6_3_5 > 6_S_9_4_8_7 > 9_S_44_6_10_43 > 11_S_41_13_10_12 > 13_R_14_39_11_12 > 14_S_16_13_4_15 > 19_R_38_17_21_20 > 21_S_29_19_23_22 $$$$ ZINC03626585 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 -1.0989 1.9608 7.0598 C 0 0 0 0 0 0 0.3754 1.6422 7.2622 C 0 0 0 0 0 0 1.1322 2.4891 8.1017 C 0 0 0 0 0 0 2.5014 2.2498 8.3174 C 0 0 0 0 0 0 3.1279 1.1555 7.6970 C 0 0 0 0 0 0 2.3832 0.3042 6.8597 C 0 0 0 0 0 0 1.0066 0.5363 6.6260 C 0 0 0 0 0 0 0.2535 -0.4134 5.7337 C 0 0 0 0 0 0 -0.8650 -0.8409 6.0193 O 0 0 0 0 0 0 0.8822 -0.7364 4.6007 N 0 0 0 0 0 0 0.3633 -1.6333 3.5719 C 0 0 1 0 0 0 -0.6841 -1.3576 3.4309 H 0 0 0 0 0 0 1.0773 -1.3962 2.2161 C 0 0 0 0 0 0 1.3682 0.0678 1.9220 C 0 0 0 0 0 0 0.3160 0.9419 1.5764 C 0 0 0 0 0 0 0.5805 2.3018 1.3239 C 0 0 0 0 0 0 1.8973 2.7924 1.4139 C 0 0 0 0 0 0 2.9505 1.9223 1.7551 C 0 0 0 0 0 0 2.6876 0.5621 2.0080 C 0 0 0 0 0 0 0.4148 -3.0979 4.0744 C 0 0 1 0 0 0 -0.0530 -3.1404 5.0568 H 0 0 0 0 0 0 -0.2866 -4.0858 3.1187 C 0 0 0 0 0 0 -0.4337 -5.4484 3.6827 N 0 0 2 0 0 0 -1.0223 -5.6121 5.0312 C 0 0 0 0 0 0 -2.3980 -4.9241 5.1777 C 0 0 0 0 0 0 -3.4378 -5.5366 4.2249 C 0 0 0 0 0 0 -2.8870 -5.0044 6.6302 C 0 0 0 0 0 0 0.4456 -6.7615 2.9743 S 0 0 0 0 0 0 -0.1576 -8.0142 3.4482 O 0 0 0 0 0 0 0.5864 -6.4820 1.5384 O 0 0 0 0 0 0 2.0542 -6.5946 3.7415 C 0 0 0 0 0 0 2.2422 -7.0030 5.0758 C 0 0 0 0 0 0 3.5054 -6.8407 5.6861 C 0 0 0 0 0 0 4.5957 -6.2884 4.9783 C 0 0 0 0 0 0 4.3775 -5.8966 3.6212 C 0 0 0 0 0 0 3.1218 -6.0513 3.0037 C 0 0 0 0 0 0 5.8653 -5.2361 2.9464 S 0 0 0 0 0 0 6.6341 -5.5371 4.5059 C 0 0 0 0 0 0 5.8794 -6.0786 5.4682 N 0 0 0 0 0 0 1.7680 -3.4812 4.2057 O 0 0 0 0 0 0 -1.7197 1.2034 7.5396 H 0 0 0 0 0 0 -1.3623 2.9282 7.4874 H 0 0 0 0 0 0 -1.3481 1.9906 5.9987 H 0 0 0 0 0 0 0.6640 3.3327 8.5882 H 0 0 0 0 0 0 3.0691 2.9041 8.9629 H 0 0 0 0 0 0 4.1775 0.9649 7.8681 H 0 0 0 0 0 0 2.8764 -0.5436 6.4052 H 0 0 0 0 0 0 1.7766 -0.3068 4.4253 H 0 0 0 0 0 0 0.4796 -1.8058 1.4013 H 0 0 0 0 0 0 2.0225 -1.9396 2.1873 H 0 0 0 0 0 0 -0.6985 0.5758 1.5103 H 0 0 0 0 0 0 -0.2275 2.9698 1.0626 H 0 0 0 0 0 0 2.0995 3.8361 1.2209 H 0 0 0 0 0 0 3.9609 2.2991 1.8231 H 0 0 0 0 0 0 3.5035 -0.0965 2.2702 H 0 0 0 0 0 0 -1.2795 -3.7122 2.8679 H 0 0 0 0 0 0 0.2472 -4.1307 2.1692 H 0 0 0 0 0 0 -1.1447 -6.6739 5.2482 H 0 0 0 0 0 0 -0.3188 -5.2475 5.7801 H 0 0 0 0 0 0 -2.3074 -3.8633 4.9440 H 0 0 0 0 0 0 -4.4060 -5.0459 4.3278 H 0 0 0 0 0 0 -3.1328 -5.4380 3.1828 H 0 0 0 0 0 0 -3.5802 -6.5995 4.4234 H 0 0 0 0 0 0 -2.1810 -4.5264 7.3104 H 0 0 0 0 0 0 -3.8454 -4.4984 6.7511 H 0 0 0 0 0 0 -3.0145 -6.0383 6.9529 H 0 0 0 0 0 0 1.4161 -7.4385 5.6209 H 0 0 0 0 0 0 3.6613 -7.1492 6.7087 H 0 0 0 0 0 0 2.9673 -5.7481 1.9779 H 0 0 0 0 0 0 7.6699 -5.3060 4.7122 H 0 0 0 0 0 0 1.7868 -4.3817 4.4975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 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 45 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 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 48 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 40 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 60 1 0 0 0 26 61 1 0 0 0 26 62 1 0 0 0 26 63 1 0 0 0 27 64 1 0 0 0 27 65 1 0 0 0 27 66 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 67 1 0 0 0 33 34 1 0 0 0 33 68 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 70 1 0 0 0 40 71 1 0 0 0 M END > ZINC03626585 > 11_S_10_20_13_12 > 20_R_40_11_22_21 > -23.7055 > 6.41704e-05 > 1 > 11_S_10_20_13_12 > 20_R_40_11_22_21 > 23_S_28_22_24 $$$$ ZINC03627016 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 3.3909 13.8340 1.3943 C 0 0 0 0 0 0 4.0793 13.5902 0.0919 C 0 0 0 0 0 0 3.8058 12.6565 -0.8777 C 0 0 0 0 0 0 4.7784 12.8475 -1.9215 C 0 0 0 0 0 0 5.0428 12.2198 -3.1615 C 0 0 0 0 0 0 6.1021 12.6509 -3.9873 C 0 0 0 0 0 0 6.9233 13.7234 -3.5888 C 0 0 0 0 0 0 6.6860 14.3664 -2.3596 C 0 0 0 0 0 0 5.6280 13.9273 -1.5443 C 0 0 0 0 0 0 5.1652 14.3478 -0.3151 N 0 0 0 0 0 0 5.5576 15.1001 0.2295 H 0 0 0 0 0 0 2.7131 11.6324 -0.8502 C 0 0 0 0 0 0 3.1969 10.2967 -0.2712 C 0 0 0 0 0 0 2.1194 9.3181 -0.2606 N 0 0 0 0 0 0 2.2411 8.0808 0.2356 C 0 0 0 0 0 0 3.2810 7.6762 0.7497 O 0 0 0 0 0 0 1.0296 7.2724 0.0939 C 0 0 0 0 0 0 -0.1899 7.8121 0.3365 C 0 0 0 0 0 0 -1.5046 7.1556 0.2161 C 0 0 0 0 0 0 -1.7981 6.2318 -0.8257 C 0 0 0 0 0 0 -3.0584 5.5969 -0.9050 C 0 0 0 0 0 0 -4.0097 5.9070 0.0778 C 0 0 0 0 0 0 -3.7363 6.8023 1.0895 C 0 0 0 0 0 0 -2.4926 7.4457 1.1884 C 0 0 0 0 0 0 -4.8199 6.9200 1.8977 O 0 0 0 0 0 0 -5.7965 6.0667 1.3570 C 0 0 0 0 0 0 -5.2737 5.4347 0.2166 O 0 0 0 0 0 0 1.1767 5.9151 -0.2122 N 0 0 0 0 0 0 1.9146 5.4133 -1.2159 C 0 0 0 0 0 0 2.4298 6.0944 -2.1010 O 0 0 0 0 0 0 1.9567 3.9147 -1.2799 C 0 0 0 0 0 0 2.0261 3.1364 -0.1017 C 0 0 0 0 0 0 2.0811 1.7322 -0.1831 C 0 0 0 0 0 0 2.0758 1.0979 -1.4405 C 0 0 0 0 0 0 2.0237 1.8586 -2.6317 C 0 0 0 0 0 0 1.9697 3.2686 -2.5361 C 0 0 0 0 0 0 2.0246 1.1918 -3.9506 N 0 3 0 0 0 0 2.1129 -0.0318 -3.9802 O 0 0 0 0 0 0 1.9278 1.8904 -4.9544 O 0 5 0 0 0 0 3.2150 12.8951 1.9201 H 0 0 0 0 0 0 3.9839 14.4737 2.0481 H 0 0 0 0 0 0 2.4257 14.3154 1.2357 H 0 0 0 0 0 0 4.4226 11.3942 -3.4755 H 0 0 0 0 0 0 6.2861 12.1541 -4.9300 H 0 0 0 0 0 0 7.7346 14.0490 -4.2251 H 0 0 0 0 0 0 7.3137 15.1869 -2.0482 H 0 0 0 0 0 0 2.3348 11.4779 -1.8614 H 0 0 0 0 0 0 1.8694 12.0041 -0.2678 H 0 0 0 0 0 0 3.5707 10.4385 0.7447 H 0 0 0 0 0 0 4.0285 9.9070 -0.8621 H 0 0 0 0 0 0 1.2603 9.5483 -0.7327 H 0 0 0 0 0 0 -0.2465 8.8495 0.6380 H 0 0 0 0 0 0 -1.0654 6.0189 -1.5903 H 0 0 0 0 0 0 -3.2882 4.9004 -1.6978 H 0 0 0 0 0 0 -2.3033 8.1377 1.9959 H 0 0 0 0 0 0 -6.0767 5.3152 2.0962 H 0 0 0 0 0 0 -6.6780 6.6471 1.0817 H 0 0 0 0 0 0 0.6596 5.2648 0.3547 H 0 0 0 0 0 0 2.0567 3.6086 0.8706 H 0 0 0 0 0 0 2.1367 1.1395 0.7191 H 0 0 0 0 0 0 2.1209 0.0192 -1.4906 H 0 0 0 0 0 0 1.9393 3.8657 -3.4378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 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 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 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 55 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC03627016 > 6.77275 > 9.19611e-05 > 1 $$$$ ZINC03632481 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -10.1871 6.6381 -2.5989 C 0 0 0 0 0 0 -10.0379 6.0357 -1.3218 O 0 0 0 0 0 0 -9.8921 4.6676 -1.2606 C 0 0 0 0 0 0 -9.7527 4.0975 0.0192 C 0 0 0 0 0 0 -9.5905 2.7084 0.1805 C 0 0 0 0 0 0 -9.5570 1.8602 -0.9506 C 0 0 0 0 0 0 -9.7147 2.4252 -2.2327 C 0 0 0 0 0 0 -9.8752 3.8150 -2.3911 C 0 0 0 0 0 0 -9.3979 0.4515 -0.8778 N 0 0 0 0 0 0 -8.9402 -0.3129 0.1290 C 0 0 0 0 0 0 -8.5451 0.1108 1.2117 O 0 0 0 0 0 0 -8.9399 -1.8159 -0.1411 C 0 0 0 0 0 0 -8.3006 -2.2330 -1.7927 S 0 0 0 0 0 0 -6.5917 -2.0594 -1.4082 C 0 0 0 0 0 0 -5.9436 -2.8033 -0.5058 N 0 0 0 0 0 0 -4.6274 -2.3548 -0.5091 N 0 0 0 0 0 0 -4.5757 -1.3790 -1.4224 C 0 0 0 0 0 0 -5.7721 -1.1793 -1.9963 N 0 0 0 0 0 0 -6.1070 -0.2114 -2.9653 C 0 0 0 0 0 0 -6.2763 -0.6046 -4.3090 C 0 0 0 0 0 0 -6.5876 0.3555 -5.2888 C 0 0 0 0 0 0 -6.7243 1.7078 -4.9250 C 0 0 0 0 0 0 -6.5563 2.1010 -3.5830 C 0 0 0 0 0 0 -6.2516 1.1428 -2.5845 C 0 0 0 0 0 0 -6.0951 1.4496 -1.2495 O 0 0 0 0 0 0 -6.0927 2.8185 -0.8677 C 0 0 0 0 0 0 -3.3434 -0.5891 -1.7250 C 0 0 0 0 0 0 -3.1564 0.3120 -0.6018 N 0 0 0 0 0 0 -2.7776 1.5882 -0.6989 C 0 0 0 0 0 0 -2.4309 2.0938 -1.7645 O 0 0 0 0 0 0 -2.7704 2.3880 0.5449 C 0 0 0 0 0 0 -2.2055 3.6107 0.8009 C 0 0 0 0 0 0 -2.4449 4.0754 2.1289 C 0 0 0 0 0 0 -3.1989 3.2027 2.8701 C 0 0 0 0 0 0 -3.6331 1.7883 1.9476 S 0 0 0 0 0 0 -11.0805 6.2752 -3.1089 H 0 0 0 0 0 0 -10.2924 7.7161 -2.4777 H 0 0 0 0 0 0 -9.3135 6.4610 -3.2277 H 0 0 0 0 0 0 -9.7703 4.7353 0.8907 H 0 0 0 0 0 0 -9.4938 2.3190 1.1827 H 0 0 0 0 0 0 -9.6972 1.7977 -3.1119 H 0 0 0 0 0 0 -9.9821 4.2021 -3.3924 H 0 0 0 0 0 0 -9.5932 -0.0611 -1.7242 H 0 0 0 0 0 0 -9.9640 -2.1785 -0.0587 H 0 0 0 0 0 0 -8.3644 -2.3315 0.6290 H 0 0 0 0 0 0 -6.1651 -1.6420 -4.5906 H 0 0 0 0 0 0 -6.7148 0.0557 -6.3194 H 0 0 0 0 0 0 -6.9562 2.4482 -5.6772 H 0 0 0 0 0 0 -6.6719 3.1468 -3.3425 H 0 0 0 0 0 0 -5.9543 2.8903 0.2107 H 0 0 0 0 0 0 -5.2749 3.3606 -1.3443 H 0 0 0 0 0 0 -7.0340 3.3114 -1.1064 H 0 0 0 0 0 0 -3.4425 -0.0631 -2.6758 H 0 0 0 0 0 0 -2.4896 -1.2619 -1.8054 H 0 0 0 0 0 0 -3.4490 -0.0354 0.3002 H 0 0 0 0 0 0 -1.6365 4.1759 0.0768 H 0 0 0 0 0 0 -2.0630 5.0218 2.4851 H 0 0 0 0 0 0 -3.5306 3.3005 3.8944 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 13 1 0 0 0 12 44 1 0 0 0 12 45 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 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 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 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 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 29 31 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 M END > ZINC03632481 > -19.6045 > 0.000117195 > 1 $$$$ ZINC03632524 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.8378 -3.2977 6.1199 C 0 0 0 0 0 0 -2.3461 -3.2199 6.2363 C 0 0 0 0 0 0 -3.1369 -4.3337 5.8919 C 0 0 0 0 0 0 -4.5384 -4.2611 5.9987 C 0 0 0 0 0 0 -5.1558 -3.0753 6.4406 C 0 0 0 0 0 0 -4.3706 -1.9458 6.7724 C 0 0 0 0 0 0 -2.9651 -2.0342 6.6817 C 0 0 0 0 0 0 -4.9106 -0.7115 7.2191 N 0 0 0 0 0 0 -6.1546 -0.2156 7.0990 C 0 0 0 0 0 0 -7.1010 -0.8097 6.5882 O 0 0 0 0 0 0 -6.3659 1.1863 7.6693 C 0 0 0 0 0 0 -4.8691 2.2249 7.6157 S 0 0 0 0 0 0 -5.2445 3.0896 6.1309 C 0 0 0 0 0 0 -6.1288 4.0889 6.0497 N 0 0 0 0 0 0 -6.1092 4.5156 4.7253 N 0 0 0 0 0 0 -5.2068 3.7466 4.1067 C 0 0 0 0 0 0 -4.6634 2.8542 4.9480 N 0 0 0 0 0 0 -3.7391 1.8379 4.6321 C 0 0 0 0 0 0 -2.3646 2.0399 4.8684 C 0 0 0 0 0 0 -1.4258 1.0437 4.5403 C 0 0 0 0 0 0 -1.8870 -0.1620 3.9590 C 0 0 0 0 0 0 -3.2609 -0.3671 3.7295 C 0 0 0 0 0 0 -4.2057 0.6283 4.0738 C 0 0 0 0 0 0 -5.5670 0.4909 3.9018 O 0 0 0 0 0 0 -6.0627 -0.7526 3.4259 C 0 0 0 0 0 0 -0.1040 1.3167 4.8140 O 0 0 0 0 0 0 0.8683 0.3453 4.4560 C 0 0 0 0 0 0 -4.8744 3.8523 2.6530 C 0 0 0 0 0 0 -5.8616 3.0608 1.9378 N 0 0 0 0 0 0 -5.5791 2.0866 1.0683 C 0 0 0 0 0 0 -4.4330 1.8495 0.6921 O 0 0 0 0 0 0 -6.7132 1.2931 0.5470 C 0 0 0 0 0 0 -6.7548 0.3982 -0.4909 C 0 0 0 0 0 0 -8.0391 -0.1974 -0.6711 C 0 0 0 0 0 0 -8.9636 0.2464 0.2387 C 0 0 0 0 0 0 -8.2720 1.4084 1.3394 S 0 0 0 0 0 0 -0.4713 -4.2421 6.5235 H 0 0 0 0 0 0 -0.5374 -3.2305 5.0742 H 0 0 0 0 0 0 -0.3554 -2.4878 6.6679 H 0 0 0 0 0 0 -2.6734 -5.2481 5.5496 H 0 0 0 0 0 0 -5.1449 -5.1176 5.7430 H 0 0 0 0 0 0 -6.2325 -3.0555 6.5185 H 0 0 0 0 0 0 -2.3539 -1.1797 6.9350 H 0 0 0 0 0 0 -4.2514 -0.0563 7.6130 H 0 0 0 0 0 0 -6.6802 1.0837 8.7075 H 0 0 0 0 0 0 -7.1864 1.6761 7.1426 H 0 0 0 0 0 0 -2.0213 2.9667 5.3044 H 0 0 0 0 0 0 -1.2089 -0.9556 3.6860 H 0 0 0 0 0 0 -3.5662 -1.3066 3.2956 H 0 0 0 0 0 0 -5.7226 -0.9529 2.4093 H 0 0 0 0 0 0 -5.7694 -1.5785 4.0738 H 0 0 0 0 0 0 -7.1519 -0.7222 3.4106 H 0 0 0 0 0 0 0.7120 -0.5915 4.9924 H 0 0 0 0 0 0 1.8594 0.7142 4.7197 H 0 0 0 0 0 0 0.8634 0.1530 3.3822 H 0 0 0 0 0 0 -4.9444 4.8941 2.3399 H 0 0 0 0 0 0 -3.8485 3.5262 2.4733 H 0 0 0 0 0 0 -6.8223 3.1782 2.2231 H 0 0 0 0 0 0 -5.9055 0.1580 -1.1144 H 0 0 0 0 0 0 -8.2333 -0.9220 -1.4493 H 0 0 0 0 0 0 -10.0028 -0.0362 0.3348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 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 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 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 47 1 0 0 0 20 21 1 0 0 0 20 26 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 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 M END > ZINC03632524 > -19.4356 > 0.000104233 > 1 $$$$ ZINC03632628 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 8.9172 -5.6131 -3.0210 C 0 0 0 0 0 0 8.1142 -5.9815 -1.7903 C 0 0 0 0 0 0 8.6340 -5.7261 -0.5043 C 0 0 0 0 0 0 7.8873 -6.0651 0.6409 C 0 0 0 0 0 0 6.6197 -6.6623 0.5059 C 0 0 0 0 0 0 6.0996 -6.9242 -0.7778 C 0 0 0 0 0 0 6.8461 -6.5836 -1.9255 C 0 0 0 0 0 0 4.8370 -7.5328 -0.9216 N 0 0 0 0 0 0 4.5708 -8.8394 -1.0733 C 0 0 0 0 0 0 3.2585 -9.0570 -1.2165 N 0 0 0 0 0 0 2.6534 -7.8082 -1.1260 N 0 0 0 0 0 0 3.6423 -6.9258 -0.9379 C 0 0 0 0 0 0 3.4411 -5.1821 -0.7606 S 0 0 0 0 0 0 1.6156 -5.1092 -0.7241 C 0 0 0 0 0 0 1.0340 -3.7100 -0.5180 C 0 0 0 0 0 0 -0.1850 -3.5643 -0.5470 O 0 0 0 0 0 0 1.9187 -2.7198 -0.3044 N 0 0 0 0 0 0 1.7143 -1.3320 -0.0739 C 0 0 0 0 0 0 0.4761 -0.6712 -0.2522 C 0 0 0 0 0 0 0.3685 0.7116 -0.0106 C 0 0 0 0 0 0 1.4825 1.4643 0.4071 C 0 0 0 0 0 0 2.7231 0.8037 0.5788 C 0 0 0 0 0 0 2.8338 -0.5793 0.3373 C 0 0 0 0 0 0 1.2829 2.8106 0.6195 O 0 0 0 0 0 0 2.3859 3.5914 1.0547 C 0 0 0 0 0 0 5.6074 -9.9301 -1.0932 C 0 0 0 0 0 0 5.4913 -10.8171 0.0653 N 0 0 0 0 0 0 5.2186 -10.4837 1.3324 C 0 0 0 0 0 0 5.2153 -9.3281 1.7509 O 0 0 0 0 0 0 4.9433 -11.6217 2.2297 C 0 0 0 0 0 0 4.6261 -11.6487 3.5601 C 0 0 0 0 0 0 4.4657 -13.0177 3.9145 C 0 0 0 0 0 0 4.6973 -13.7307 2.7727 C 0 0 0 0 0 0 4.9914 -12.8968 1.7365 O 0 0 0 0 0 0 9.5700 -6.4383 -3.3067 H 0 0 0 0 0 0 8.2618 -5.3857 -3.8624 H 0 0 0 0 0 0 9.5363 -4.7353 -2.8329 H 0 0 0 0 0 0 9.6063 -5.2678 -0.3897 H 0 0 0 0 0 0 8.2860 -5.8683 1.6256 H 0 0 0 0 0 0 6.0508 -6.9220 1.3880 H 0 0 0 0 0 0 6.4424 -6.7803 -2.9085 H 0 0 0 0 0 0 1.2473 -5.7505 0.0775 H 0 0 0 0 0 0 1.2216 -5.5096 -1.6589 H 0 0 0 0 0 0 2.8761 -3.0411 -0.2856 H 0 0 0 0 0 0 -0.4079 -1.1970 -0.5787 H 0 0 0 0 0 0 -0.5834 1.2027 -0.1490 H 0 0 0 0 0 0 3.6067 1.3355 0.8952 H 0 0 0 0 0 0 3.7921 -1.0577 0.4763 H 0 0 0 0 0 0 2.0659 4.6253 1.1832 H 0 0 0 0 0 0 2.7669 3.2425 2.0154 H 0 0 0 0 0 0 3.1928 3.5851 0.3207 H 0 0 0 0 0 0 5.4802 -10.5131 -2.0051 H 0 0 0 0 0 0 6.6116 -9.5075 -1.1197 H 0 0 0 0 0 0 5.4476 -11.8074 -0.1181 H 0 0 0 0 0 0 4.5220 -10.7776 4.1913 H 0 0 0 0 0 0 4.2108 -13.4276 4.8813 H 0 0 0 0 0 0 4.6934 -14.7849 2.5334 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 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 8 1 0 0 0 7 41 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 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 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 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 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 M END > ZINC03632628 > -16.3912 > 6.71714e-05 > 1 $$$$ ZINC03632660 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.0674 7.8606 2.5749 C 0 0 0 0 0 0 -2.5665 7.2688 1.2736 C 0 0 0 0 0 0 -1.6729 7.9933 0.4635 C 0 0 0 0 0 0 -1.2205 7.4415 -0.7479 C 0 0 0 0 0 0 -1.6518 6.1637 -1.1617 C 0 0 0 0 0 0 -2.5402 5.4181 -0.3446 C 0 0 0 0 0 0 -3.0010 5.9918 0.8667 C 0 0 0 0 0 0 -2.9784 4.1412 -0.7997 N 0 0 0 0 0 0 -3.5131 3.1223 -0.1028 C 0 0 0 0 0 0 -3.6412 3.1036 1.1196 O 0 0 0 0 0 0 -4.0066 1.9131 -0.9023 C 0 0 0 0 0 0 -3.1353 1.5716 -2.4669 S 0 0 0 0 0 0 -1.4828 1.4362 -1.8656 C 0 0 0 0 0 0 -0.5189 2.2914 -2.2156 N 0 0 0 0 0 0 0.6263 1.8790 -1.5470 N 0 0 0 0 0 0 0.2724 0.7922 -0.8506 C 0 0 0 0 0 0 -1.0252 0.4946 -1.0282 N 0 0 0 0 0 0 -1.7468 -0.5720 -0.4516 C 0 0 0 0 0 0 -2.1699 -1.6493 -1.2566 C 0 0 0 0 0 0 -2.9082 -2.7040 -0.6901 C 0 0 0 0 0 0 -3.2239 -2.6811 0.6812 C 0 0 0 0 0 0 -2.7996 -1.6071 1.4879 C 0 0 0 0 0 0 -2.0557 -0.5399 0.9277 C 0 0 0 0 0 0 -1.6015 0.5379 1.6559 O 0 0 0 0 0 0 -2.2220 0.8049 2.9052 C 0 0 0 0 0 0 1.2282 0.0115 0.0095 C 0 0 0 0 0 0 2.1967 -0.7360 -0.7937 N 0 0 0 0 0 0 1.9776 -1.4080 -1.9302 C 0 0 0 0 0 0 0.8591 -1.6605 -2.3733 O 0 0 0 0 0 0 3.1949 -1.8678 -2.6253 C 0 0 0 0 0 0 3.3422 -2.5656 -3.7926 C 0 0 0 0 0 0 4.7407 -2.7375 -3.9926 C 0 0 0 0 0 0 5.3491 -2.1314 -2.9305 C 0 0 0 0 0 0 4.4228 -1.5973 -2.0865 O 0 0 0 0 0 0 -1.1225 5.6155 -2.4767 C 0 0 0 0 0 0 -4.0199 8.3662 2.4157 H 0 0 0 0 0 0 -3.2125 7.0806 3.3230 H 0 0 0 0 0 0 -2.3563 8.5830 2.9765 H 0 0 0 0 0 0 -1.3328 8.9737 0.7644 H 0 0 0 0 0 0 -0.5339 8.0072 -1.3606 H 0 0 0 0 0 0 -3.7011 5.4676 1.4989 H 0 0 0 0 0 0 -2.8171 3.9502 -1.7773 H 0 0 0 0 0 0 -5.0593 2.0752 -1.1315 H 0 0 0 0 0 0 -3.9731 1.0303 -0.2669 H 0 0 0 0 0 0 -1.9196 -1.6695 -2.3084 H 0 0 0 0 0 0 -3.2278 -3.5306 -1.3086 H 0 0 0 0 0 0 -3.7890 -3.4927 1.1170 H 0 0 0 0 0 0 -3.0506 -1.6257 2.5374 H 0 0 0 0 0 0 -3.3092 0.8301 2.8170 H 0 0 0 0 0 0 -1.9369 0.0678 3.6563 H 0 0 0 0 0 0 -1.9008 1.7835 3.2621 H 0 0 0 0 0 0 1.7584 0.7087 0.6581 H 0 0 0 0 0 0 0.6931 -0.6807 0.6578 H 0 0 0 0 0 0 3.1711 -0.6066 -0.5706 H 0 0 0 0 0 0 2.5299 -2.9037 -4.4201 H 0 0 0 0 0 0 5.2376 -3.2391 -4.8107 H 0 0 0 0 0 0 6.3798 -1.9936 -2.6351 H 0 0 0 0 0 0 -1.8788 5.0534 -3.0236 H 0 0 0 0 0 0 -0.7850 6.4217 -3.1280 H 0 0 0 0 0 0 -0.2698 4.9635 -2.2881 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 39 1 0 0 0 4 5 1 0 0 0 4 40 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 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 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 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 45 1 0 0 0 20 21 1 0 0 0 20 46 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 1 0 0 0 24 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 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03632660 > -27.3206 > 7.95579e-05 > 1 $$$$ ZINC03632663 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 5.5866 1.5474 -0.1670 C 0 0 0 0 0 0 4.9332 0.9704 -1.2879 O 0 0 0 0 0 0 4.1528 -0.1456 -1.0824 C 0 0 0 0 0 0 3.4952 -0.6802 -2.2068 C 0 0 0 0 0 0 2.6807 -1.8229 -2.0948 C 0 0 0 0 0 0 2.5207 -2.4626 -0.8440 C 0 0 0 0 0 0 3.1608 -1.9185 0.2878 C 0 0 0 0 0 0 3.9744 -0.7751 0.1734 C 0 0 0 0 0 0 1.7204 -3.6182 -0.6452 N 0 0 0 0 0 0 1.2684 -4.5168 -1.5372 C 0 0 0 0 0 0 1.5070 -4.4900 -2.7419 O 0 0 0 0 0 0 0.3948 -5.6298 -0.9626 C 0 0 0 0 0 0 0.9894 -6.2416 0.6448 S 0 0 0 0 0 0 2.0669 -7.4789 0.0093 C 0 0 0 0 0 0 1.6469 -8.6480 -0.4844 N 0 0 0 0 0 0 2.7907 -9.3287 -0.8862 N 0 0 0 0 0 0 3.8176 -8.5168 -0.6075 C 0 0 0 0 0 0 3.3996 -7.3662 -0.0561 N 0 0 0 0 0 0 4.1872 -6.2604 0.3281 C 0 0 0 0 0 0 4.3751 -5.9723 1.6954 C 0 0 0 0 0 0 5.1611 -4.8717 2.0820 C 0 0 0 0 0 0 5.7589 -4.0593 1.1007 C 0 0 0 0 0 0 5.5706 -4.3442 -0.2660 C 0 0 0 0 0 0 4.7804 -5.4497 -0.6666 C 0 0 0 0 0 0 4.5633 -5.7996 -1.9822 O 0 0 0 0 0 0 4.9012 -4.8588 -2.9904 C 0 0 0 0 0 0 5.2532 -8.8694 -0.8846 C 0 0 0 0 0 0 5.7439 -9.9003 0.0306 N 0 0 0 0 0 0 5.5203 -10.0023 1.3460 C 0 0 0 0 0 0 5.0174 -9.1108 2.0271 O 0 0 0 0 0 0 5.9535 -11.2746 1.9541 C 0 0 0 0 0 0 5.8736 -11.7148 3.2469 C 0 0 0 0 0 0 6.4433 -13.0188 3.2707 C 0 0 0 0 0 0 6.8317 -13.2823 1.9879 C 0 0 0 0 0 0 6.5426 -12.2302 1.1725 O 0 0 0 0 0 0 6.1512 2.4217 -0.4909 H 0 0 0 0 0 0 4.8697 1.8785 0.5856 H 0 0 0 0 0 0 6.2916 0.8493 0.2862 H 0 0 0 0 0 0 3.6150 -0.2045 -3.1690 H 0 0 0 0 0 0 2.1890 -2.1895 -2.9833 H 0 0 0 0 0 0 3.0486 -2.3857 1.2554 H 0 0 0 0 0 0 4.4527 -0.4023 1.0656 H 0 0 0 0 0 0 1.5046 -3.8517 0.3128 H 0 0 0 0 0 0 -0.6143 -5.2387 -0.8361 H 0 0 0 0 0 0 0.3235 -6.4521 -1.6763 H 0 0 0 0 0 0 3.9276 -6.6075 2.4475 H 0 0 0 0 0 0 5.3105 -4.6584 3.1307 H 0 0 0 0 0 0 6.3646 -3.2142 1.3947 H 0 0 0 0 0 0 6.0428 -3.6984 -0.9906 H 0 0 0 0 0 0 4.4458 -3.8865 -2.8031 H 0 0 0 0 0 0 5.9816 -4.7398 -3.0763 H 0 0 0 0 0 0 4.5285 -5.2136 -3.9512 H 0 0 0 0 0 0 5.3296 -9.2303 -1.9101 H 0 0 0 0 0 0 5.8917 -7.9905 -0.8084 H 0 0 0 0 0 0 6.1559 -10.7212 -0.3848 H 0 0 0 0 0 0 5.4496 -11.1548 4.0680 H 0 0 0 0 0 0 6.5524 -13.6802 4.1183 H 0 0 0 0 0 0 7.3039 -14.1267 1.5058 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 13 1 0 0 0 12 44 1 0 0 0 12 45 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 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 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 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 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 29 31 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 M END > ZINC03632663 > -25.7538 > 6.6525e-05 > 1 $$$$ ZINC03632688 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.6597 1.9486 -0.5317 C 0 0 0 0 0 0 1.3770 2.5877 -0.0405 C 0 0 0 0 0 0 0.2519 1.7882 0.2420 C 0 0 0 0 0 0 -0.9395 2.3864 0.6923 C 0 0 0 0 0 0 -1.0122 3.7820 0.8639 C 0 0 0 0 0 0 0.1145 4.5942 0.5892 C 0 0 0 0 0 0 1.3025 3.9855 0.1295 C 0 0 0 0 0 0 0.1236 6.0095 0.7200 N 0 0 0 0 0 0 -0.7410 6.8322 1.3396 C 0 0 0 0 0 0 -1.7495 6.4663 1.9376 O 0 0 0 0 0 0 -0.4162 8.3252 1.2855 C 0 0 0 0 0 0 1.2624 8.7182 0.6818 S 0 0 0 0 0 0 1.2206 10.4710 0.8741 C 0 0 0 0 0 0 0.1387 11.1930 1.1895 N 0 0 0 0 0 0 0.5525 12.5202 1.2295 N 0 0 0 0 0 0 1.8535 12.5078 0.9255 C 0 0 0 0 0 0 2.2951 11.2571 0.7159 N 0 0 0 0 0 0 3.6125 10.8540 0.4080 C 0 0 0 0 0 0 4.0808 11.0076 -0.9138 C 0 0 0 0 0 0 5.3974 10.6350 -1.2489 C 0 0 0 0 0 0 6.2466 10.1059 -0.2572 C 0 0 0 0 0 0 5.7817 9.9472 1.0618 C 0 0 0 0 0 0 4.4659 10.3195 1.4060 C 0 0 0 0 0 0 4.0001 10.1441 2.8422 C 0 0 0 0 0 0 5.9028 10.8169 -2.6652 C 0 0 0 0 0 0 2.7129 13.7316 0.8673 C 0 0 0 0 0 0 3.5270 13.7496 2.0728 N 0 0 0 0 0 0 4.8612 13.7647 2.0933 C 0 0 0 0 0 0 5.5493 13.9278 1.0884 O 0 0 0 0 0 0 5.4707 13.5372 3.4166 C 0 0 0 0 0 0 6.7843 13.4746 3.7920 C 0 0 0 0 0 0 6.7973 13.2133 5.1909 C 0 0 0 0 0 0 5.4875 13.1331 5.5703 C 0 0 0 0 0 0 4.6654 13.3254 4.5016 O 0 0 0 0 0 0 2.6778 1.9312 -1.6216 H 0 0 0 0 0 0 3.5303 2.5038 -0.1814 H 0 0 0 0 0 0 2.7484 0.9236 -0.1704 H 0 0 0 0 0 0 0.2951 0.7161 0.1126 H 0 0 0 0 0 0 -1.8041 1.7750 0.9055 H 0 0 0 0 0 0 -1.9468 4.2043 1.2006 H 0 0 0 0 0 0 2.1692 4.5911 -0.0927 H 0 0 0 0 0 0 0.9238 6.4877 0.3320 H 0 0 0 0 0 0 -1.1536 8.8126 0.6469 H 0 0 0 0 0 0 -0.5403 8.7371 2.2878 H 0 0 0 0 0 0 3.4298 11.4185 -1.6720 H 0 0 0 0 0 0 7.2609 9.8244 -0.5019 H 0 0 0 0 0 0 6.4471 9.5430 1.8109 H 0 0 0 0 0 0 3.3916 9.2444 2.9341 H 0 0 0 0 0 0 4.8483 10.0519 3.5211 H 0 0 0 0 0 0 3.4077 10.9956 3.1761 H 0 0 0 0 0 0 6.3336 11.8115 -2.7838 H 0 0 0 0 0 0 6.6702 10.0799 -2.9036 H 0 0 0 0 0 0 5.0931 10.7042 -3.3867 H 0 0 0 0 0 0 3.3048 13.7222 -0.0496 H 0 0 0 0 0 0 2.0825 14.6207 0.8383 H 0 0 0 0 0 0 3.0602 13.6096 2.9563 H 0 0 0 0 0 0 7.6264 13.6016 3.1265 H 0 0 0 0 0 0 7.6560 13.0989 5.8369 H 0 0 0 0 0 0 4.9891 12.9546 6.5129 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 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 8 1 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 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 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 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 45 1 0 0 0 20 21 1 0 0 0 20 25 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 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 M END > ZINC03632688 > -14.9274 > 7.28558e-05 > 1 $$$$ ZINC03632705 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.9803 -3.3417 6.2960 C 0 0 0 0 0 0 -2.4878 -3.2097 6.3650 C 0 0 0 0 0 0 -3.3064 -4.3005 6.0119 C 0 0 0 0 0 0 -4.7070 -4.1783 6.0761 C 0 0 0 0 0 0 -5.2953 -2.9658 6.4839 C 0 0 0 0 0 0 -4.4815 -1.8590 6.8234 C 0 0 0 0 0 0 -3.0779 -1.9969 6.7754 C 0 0 0 0 0 0 -4.9914 -0.6009 7.2381 N 0 0 0 0 0 0 -6.2149 -0.0664 7.0786 C 0 0 0 0 0 0 -7.1655 -0.6345 6.5467 O 0 0 0 0 0 0 -6.3948 1.3478 7.6283 C 0 0 0 0 0 0 -4.8730 2.3477 7.5616 S 0 0 0 0 0 0 -5.2112 3.1757 6.0473 C 0 0 0 0 0 0 -6.0636 4.1983 5.9278 N 0 0 0 0 0 0 -6.0207 4.5832 4.5912 N 0 0 0 0 0 0 -5.1384 3.7686 4.0041 C 0 0 0 0 0 0 -4.6299 2.8850 4.8765 N 0 0 0 0 0 0 -3.7333 1.8323 4.6011 C 0 0 0 0 0 0 -2.3597 1.9889 4.8745 C 0 0 0 0 0 0 -1.4488 0.9535 4.5927 C 0 0 0 0 0 0 -1.9365 -0.2465 4.0214 C 0 0 0 0 0 0 -3.3097 -0.4068 3.7548 C 0 0 0 0 0 0 -4.2265 0.6295 4.0501 C 0 0 0 0 0 0 -5.5852 0.5400 3.8335 O 0 0 0 0 0 0 -6.1187 -0.7036 3.4005 C 0 0 0 0 0 0 -0.1265 1.1843 4.9006 O 0 0 0 0 0 0 0.8207 0.1736 4.5869 C 0 0 0 0 0 0 -4.7840 3.8228 2.5530 C 0 0 0 0 0 0 -5.7035 2.9409 1.8554 N 0 0 0 0 0 0 -5.3558 2.0615 0.9157 C 0 0 0 0 0 0 -4.2137 1.9685 0.4696 O 0 0 0 0 0 0 -6.4376 1.1730 0.4512 C 0 0 0 0 0 0 -6.4295 0.1749 -0.4842 C 0 0 0 0 0 0 -7.7451 -0.3673 -0.5144 C 0 0 0 0 0 0 -8.4641 0.3405 0.4065 C 0 0 0 0 0 0 -7.6833 1.2826 1.0037 O 0 0 0 0 0 0 -0.6601 -4.2945 6.7187 H 0 0 0 0 0 0 -0.6456 -3.2952 5.2596 H 0 0 0 0 0 0 -0.4865 -2.5443 6.8521 H 0 0 0 0 0 0 -2.8651 -5.2353 5.6964 H 0 0 0 0 0 0 -5.3351 -5.0172 5.8145 H 0 0 0 0 0 0 -6.3725 -2.9085 6.5303 H 0 0 0 0 0 0 -2.4449 -1.1606 7.0357 H 0 0 0 0 0 0 -4.3216 0.0364 7.6433 H 0 0 0 0 0 0 -6.7129 1.2678 8.6673 H 0 0 0 0 0 0 -7.2020 1.8503 7.0931 H 0 0 0 0 0 0 -1.9956 2.9106 5.3048 H 0 0 0 0 0 0 -1.2800 -1.0698 3.7856 H 0 0 0 0 0 0 -3.6367 -1.3441 3.3317 H 0 0 0 0 0 0 -7.2040 -0.6251 3.3383 H 0 0 0 0 0 0 -5.7500 -0.9736 2.4105 H 0 0 0 0 0 0 -5.8877 -1.5061 4.1008 H 0 0 0 0 0 0 0.6175 -0.7469 5.1355 H 0 0 0 0 0 0 1.8166 0.5132 4.8712 H 0 0 0 0 0 0 0.8381 -0.0387 3.5170 H 0 0 0 0 0 0 -4.9027 4.8425 2.1860 H 0 0 0 0 0 0 -3.7384 3.5427 2.4127 H 0 0 0 0 0 0 -6.6574 2.9058 2.1855 H 0 0 0 0 0 0 -5.5699 -0.1212 -1.0684 H 0 0 0 0 0 0 -8.1181 -1.1722 -1.1314 H 0 0 0 0 0 0 -9.4898 0.3068 0.7465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 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 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 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 47 1 0 0 0 20 21 1 0 0 0 20 26 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 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 M END > ZINC03632705 > -23.132 > 6.11486e-05 > 1 $$$$ ZINC03632710 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -5.9104 -4.3944 7.4071 C 0 0 0 0 0 0 -4.7078 -3.9034 6.6279 C 0 0 0 0 0 0 -4.0707 -4.7480 5.6994 C 0 0 0 0 0 0 -2.9506 -4.2876 4.9848 C 0 0 0 0 0 0 -2.4648 -2.9783 5.1818 C 0 0 0 0 0 0 -3.1103 -2.1149 6.1025 C 0 0 0 0 0 0 -4.2259 -2.5950 6.8307 C 0 0 0 0 0 0 -2.5935 -0.7971 6.2394 N 0 0 0 0 0 0 -3.0754 0.2822 6.8808 C 0 0 0 0 0 0 -4.0704 0.2938 7.6009 O 0 0 0 0 0 0 -2.2690 1.5666 6.6961 C 0 0 0 0 0 0 -1.4558 1.6797 5.0689 S 0 0 0 0 0 0 -2.6717 2.6717 4.2731 C 0 0 0 0 0 0 -2.7540 3.9992 4.4043 N 0 0 0 0 0 0 -3.8147 4.4027 3.5990 N 0 0 0 0 0 0 -4.2896 3.2882 3.0339 C 0 0 0 0 0 0 -3.6099 2.2045 3.4388 N 0 0 0 0 0 0 -3.8739 0.8588 3.1111 C 0 0 0 0 0 0 -3.1020 0.2116 2.1256 C 0 0 0 0 0 0 -3.3475 -1.1331 1.7899 C 0 0 0 0 0 0 -4.3936 -1.8206 2.4512 C 0 0 0 0 0 0 -5.1661 -1.1745 3.4348 C 0 0 0 0 0 0 -4.9109 0.1734 3.7809 C 0 0 0 0 0 0 -5.6119 0.8668 4.7447 O 0 0 0 0 0 0 -6.6046 0.1727 5.4872 C 0 0 0 0 0 0 -2.5301 -1.6974 0.8361 O 0 0 0 0 0 0 -2.7276 -3.0660 0.5120 C 0 0 0 0 0 0 -5.4481 3.2554 2.0900 C 0 0 0 0 0 0 -6.6495 3.1282 2.8957 N 0 0 0 0 0 0 -7.6774 2.3276 2.6139 C 0 0 0 0 0 0 -7.7545 1.6699 1.5779 O 0 0 0 0 0 0 -8.7259 2.2581 3.6490 C 0 0 0 0 0 0 -9.8938 1.5468 3.6861 C 0 0 0 0 0 0 -10.5116 1.8406 4.9342 C 0 0 0 0 0 0 -9.6749 2.7125 5.5712 C 0 0 0 0 0 0 -8.5825 2.9774 4.8028 O 0 0 0 0 0 0 -1.2485 -2.5189 4.3935 C 0 0 0 0 0 0 -5.9236 -5.4830 7.4669 H 0 0 0 0 0 0 -5.8962 -4.0027 8.4248 H 0 0 0 0 0 0 -6.8309 -4.0646 6.9253 H 0 0 0 0 0 0 -4.4322 -5.7533 5.5373 H 0 0 0 0 0 0 -2.4648 -4.9498 4.2831 H 0 0 0 0 0 0 -4.7326 -1.9747 7.5534 H 0 0 0 0 0 0 -1.7683 -0.6016 5.6934 H 0 0 0 0 0 0 -1.5040 1.6002 7.4713 H 0 0 0 0 0 0 -2.9142 2.4319 6.8564 H 0 0 0 0 0 0 -2.3062 0.7443 1.6256 H 0 0 0 0 0 0 -4.6197 -2.8533 2.2345 H 0 0 0 0 0 0 -5.9422 -1.7444 3.9217 H 0 0 0 0 0 0 -6.1861 -0.6808 6.0196 H 0 0 0 0 0 0 -7.0312 0.8456 6.2308 H 0 0 0 0 0 0 -7.4175 -0.1680 4.8451 H 0 0 0 0 0 0 -2.5864 -3.7065 1.3839 H 0 0 0 0 0 0 -1.9978 -3.3670 -0.2395 H 0 0 0 0 0 0 -3.7206 -3.2371 0.0940 H 0 0 0 0 0 0 -5.4824 4.1852 1.5217 H 0 0 0 0 0 0 -5.3285 2.4379 1.3767 H 0 0 0 0 0 0 -6.6610 3.5931 3.7923 H 0 0 0 0 0 0 -10.2480 0.8941 2.9011 H 0 0 0 0 0 0 -11.4488 1.4628 5.3169 H 0 0 0 0 0 0 -9.7014 3.2173 6.5268 H 0 0 0 0 0 0 -0.3976 -2.3771 5.0601 H 0 0 0 0 0 0 -0.9649 -3.2509 3.6370 H 0 0 0 0 0 0 -1.4473 -1.5787 3.8796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 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 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 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 47 1 0 0 0 20 21 1 0 0 0 20 26 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 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03632710 > -27.7527 > 8.53748e-05 > 1 $$$$ ZINC03632724 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 10.6718 8.4810 0.5684 C 0 0 0 0 0 0 9.3441 8.9836 1.1380 C 0 0 0 0 0 0 8.4649 9.2471 0.0543 O 0 0 0 0 0 0 7.1959 9.7029 0.3352 C 0 0 0 0 0 0 6.3452 9.9317 -0.7648 C 0 0 0 0 0 0 5.0299 10.3962 -0.5766 C 0 0 0 0 0 0 4.5522 10.6417 0.7252 C 0 0 0 0 0 0 5.3916 10.4173 1.8347 C 0 0 0 0 0 0 6.7064 9.9499 1.6426 C 0 0 0 0 0 0 3.2392 11.1128 0.9248 N 0 0 0 0 0 0 2.8355 12.3865 1.0525 C 0 0 0 0 0 0 1.5170 12.4617 1.2666 N 0 0 0 0 0 0 1.0529 11.1510 1.2493 N 0 0 0 0 0 0 2.1232 10.3778 1.0298 C 0 0 0 0 0 0 2.1124 8.6176 0.9144 S 0 0 0 0 0 0 0.3162 8.3319 1.0840 C 0 0 0 0 0 0 -0.1063 6.8662 0.9827 C 0 0 0 0 0 0 -1.2275 6.5428 1.3663 O 0 0 0 0 0 0 0.8030 6.0182 0.4705 N 0 0 0 0 0 0 0.7299 4.6173 0.2416 C 0 0 0 0 0 0 -0.4748 3.8738 0.2648 C 0 0 0 0 0 0 -0.4588 2.4888 0.0112 C 0 0 0 0 0 0 0.7539 1.8334 -0.2718 C 0 0 0 0 0 0 1.9576 2.5649 -0.3036 C 0 0 0 0 0 0 1.9402 3.9521 -0.0516 C 0 0 0 0 0 0 3.2646 1.8649 -0.6146 C 0 0 0 0 0 0 3.7407 13.5864 0.9784 C 0 0 0 0 0 0 3.4681 14.4078 -0.2019 N 0 0 0 0 0 0 3.1637 13.9973 -1.4389 C 0 0 0 0 0 0 3.2589 12.8314 -1.8160 O 0 0 0 0 0 0 2.7232 15.0638 -2.3578 C 0 0 0 0 0 0 2.3362 15.0047 -3.6685 C 0 0 0 0 0 0 2.0136 16.3344 -4.0599 C 0 0 0 0 0 0 2.2276 17.1126 -2.9579 C 0 0 0 0 0 0 2.6616 16.3555 -1.9118 O 0 0 0 0 0 0 11.3826 8.2643 1.3658 H 0 0 0 0 0 0 10.5269 7.5683 -0.0099 H 0 0 0 0 0 0 11.1208 9.2259 -0.0889 H 0 0 0 0 0 0 9.5148 9.8909 1.7195 H 0 0 0 0 0 0 8.9187 8.2267 1.7989 H 0 0 0 0 0 0 6.7072 9.7470 -1.7657 H 0 0 0 0 0 0 4.3928 10.5641 -1.4336 H 0 0 0 0 0 0 5.0289 10.5960 2.8367 H 0 0 0 0 0 0 7.3192 9.7863 2.5154 H 0 0 0 0 0 0 -0.2128 8.8904 0.3110 H 0 0 0 0 0 0 -0.0188 8.7225 2.0457 H 0 0 0 0 0 0 1.6888 6.4576 0.2664 H 0 0 0 0 0 0 -1.4260 4.3419 0.4674 H 0 0 0 0 0 0 -1.3829 1.9301 0.0322 H 0 0 0 0 0 0 0.7533 0.7704 -0.4665 H 0 0 0 0 0 0 2.8675 4.5057 -0.0815 H 0 0 0 0 0 0 3.4724 1.9143 -1.6837 H 0 0 0 0 0 0 4.0927 2.3319 -0.0807 H 0 0 0 0 0 0 3.2254 0.8156 -0.3204 H 0 0 0 0 0 0 3.5931 14.1882 1.8750 H 0 0 0 0 0 0 4.7864 13.2802 0.9660 H 0 0 0 0 0 0 3.3313 15.3954 -0.0517 H 0 0 0 0 0 0 2.2924 14.1031 -4.2628 H 0 0 0 0 0 0 1.6671 16.6768 -5.0245 H 0 0 0 0 0 0 2.1247 18.1693 -2.7550 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 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 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 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 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 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 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 M END > ZINC03632724 > -18.2951 > 8.93356e-05 > 1 $$$$ ZINC03632731 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -6.5813 4.2170 6.8749 C 0 0 0 0 0 0 -5.1006 4.1473 6.4977 C 0 0 0 0 0 0 -4.8167 2.8312 6.0457 O 0 0 0 0 0 0 -3.5332 2.5396 5.6399 C 0 0 0 0 0 0 -3.2953 1.2295 5.1784 C 0 0 0 0 0 0 -2.0160 0.8391 4.7404 C 0 0 0 0 0 0 -0.9537 1.7634 4.7647 C 0 0 0 0 0 0 -1.1768 3.0769 5.2241 C 0 0 0 0 0 0 -2.4591 3.4647 5.6592 C 0 0 0 0 0 0 0.3316 1.3825 4.3303 N 0 0 0 0 0 0 1.3505 0.9303 5.0780 C 0 0 0 0 0 0 2.4372 0.6980 4.3330 N 0 0 0 0 0 0 2.0741 1.0001 3.0249 N 0 0 0 0 0 0 0.7967 1.3961 3.0735 C 0 0 0 0 0 0 -0.1758 1.9031 1.6922 S 0 0 0 0 0 0 1.0378 1.6006 0.3604 C 0 0 0 0 0 0 0.5115 1.8815 -1.0470 C 0 0 0 0 0 0 1.3130 2.0236 -1.9671 O 0 0 0 0 0 0 -0.8247 1.9542 -1.1729 N 0 0 0 0 0 0 -1.6367 2.2139 -2.3109 C 0 0 0 0 0 0 -1.1637 2.0981 -3.6406 C 0 0 0 0 0 0 -2.0187 2.3521 -4.7317 C 0 0 0 0 0 0 -3.3593 2.7143 -4.5007 C 0 0 0 0 0 0 -3.8414 2.8215 -3.1838 C 0 0 0 0 0 0 -2.9897 2.5716 -2.0875 C 0 0 0 0 0 0 -3.5439 2.6966 -0.6775 C 0 0 0 0 0 0 -1.4957 2.2261 -6.1478 C 0 0 0 0 0 0 1.2955 0.7172 6.5666 C 0 0 0 0 0 0 1.3857 -0.6997 6.9225 N 0 0 0 0 0 0 0.8292 -1.7438 6.2968 C 0 0 0 0 0 0 -0.0202 -1.6402 5.4146 O 0 0 0 0 0 0 1.2877 -3.0657 6.7642 C 0 0 0 0 0 0 0.9411 -4.3236 6.3533 C 0 0 0 0 0 0 1.6915 -5.2347 7.1484 C 0 0 0 0 0 0 2.4442 -4.4664 7.9903 C 0 0 0 0 0 0 2.2100 -3.1424 7.7714 O 0 0 0 0 0 0 -6.8160 3.5043 7.6658 H 0 0 0 0 0 0 -6.8484 5.2124 7.2294 H 0 0 0 0 0 0 -7.2131 3.9851 6.0173 H 0 0 0 0 0 0 -4.4889 4.3917 7.3675 H 0 0 0 0 0 0 -4.8877 4.8744 5.7125 H 0 0 0 0 0 0 -4.1060 0.5158 5.1595 H 0 0 0 0 0 0 -1.8545 -0.1702 4.3884 H 0 0 0 0 0 0 -0.3683 3.7936 5.2375 H 0 0 0 0 0 0 -2.5936 4.4793 6.0007 H 0 0 0 0 0 0 1.3649 0.5610 0.3981 H 0 0 0 0 0 0 1.9194 2.2195 0.5317 H 0 0 0 0 0 0 -1.3141 1.8765 -0.2941 H 0 0 0 0 0 0 -0.1450 1.8064 -3.8464 H 0 0 0 0 0 0 -4.0235 2.9077 -5.3308 H 0 0 0 0 0 0 -4.8731 3.0975 -3.0221 H 0 0 0 0 0 0 -2.9727 3.4289 -0.1057 H 0 0 0 0 0 0 -4.5849 3.0204 -0.6859 H 0 0 0 0 0 0 -3.4969 1.7369 -0.1620 H 0 0 0 0 0 0 -2.0655 2.8529 -6.8341 H 0 0 0 0 0 0 -0.4505 2.5328 -6.2019 H 0 0 0 0 0 0 -1.5677 1.1917 -6.4844 H 0 0 0 0 0 0 2.1254 1.2547 7.0250 H 0 0 0 0 0 0 0.3768 1.1313 6.9815 H 0 0 0 0 0 0 2.0687 -0.9548 7.6188 H 0 0 0 0 0 0 0.2315 -4.5472 5.5694 H 0 0 0 0 0 0 1.6827 -6.3145 7.1074 H 0 0 0 0 0 0 3.1631 -4.6886 8.7664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 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 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 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 27 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 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 M END > ZINC03632731 > -22.4958 > 8.69539e-05 > 1 $$$$ ZINC03635480 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.5250 8.1882 6.5021 C 0 0 0 0 0 0 -2.0326 7.5467 5.2215 C 0 0 0 0 0 0 -2.4762 8.0250 3.9729 C 0 0 0 0 0 0 -2.0184 7.4248 2.7844 C 0 0 0 0 0 0 -1.1164 6.3430 2.8211 C 0 0 0 0 0 0 -0.6758 5.8648 4.0806 C 0 0 0 0 0 0 -1.1327 6.4638 5.2709 C 0 0 0 0 0 0 -0.7228 5.8195 1.6089 O 0 0 0 0 0 0 0.1975 4.7389 1.6107 C 0 0 0 0 0 0 0.4824 4.3459 0.1582 C 0 0 0 0 0 0 1.4253 3.2441 0.0824 N 0 0 0 0 0 0 1.1201 1.8982 0.0374 C 0 0 0 0 0 0 2.3738 1.2368 -0.0213 C 0 0 0 0 0 0 2.3074 -0.1743 -0.0748 C 0 0 0 0 0 0 1.1000 -0.7737 -0.0652 N 0 0 0 0 0 0 -0.0078 -0.0252 -0.0048 C 0 0 0 0 0 0 -0.1084 1.3062 0.0506 N 0 0 0 0 0 0 3.3910 -0.9522 -0.1321 N 0 0 0 0 0 0 3.4138 2.1537 -0.0089 N 0 0 0 0 0 0 2.8045 3.3098 0.0563 C 0 0 0 0 0 0 3.6830 4.8386 0.1219 S 0 0 0 0 0 0 5.3898 4.2396 -0.0789 C 0 0 0 0 0 0 6.4145 5.3871 -0.0985 C 0 0 1 0 0 0 6.3232 5.9576 0.8275 H 0 0 0 0 0 0 7.8543 4.8592 -0.2360 C 0 0 0 0 0 0 8.7610 5.8679 0.1846 O 0 0 0 0 0 0 10.1113 5.6017 0.1279 C 0 0 0 0 0 0 10.6678 4.3645 -0.2849 C 0 0 0 0 0 0 12.0651 4.1844 -0.3088 C 0 0 0 0 0 0 12.9207 5.2328 0.0780 C 0 0 0 0 0 0 12.3765 6.4635 0.4895 C 0 0 0 0 0 0 10.9799 6.6424 0.5131 C 0 0 0 0 0 0 6.1249 6.2388 -1.1941 O 0 0 0 0 0 0 -3.4304 7.6893 6.8483 H 0 0 0 0 0 0 -1.7717 8.1187 7.2873 H 0 0 0 0 0 0 -2.7515 9.2435 6.3470 H 0 0 0 0 0 0 -3.1685 8.8525 3.9186 H 0 0 0 0 0 0 -2.3616 7.7970 1.8304 H 0 0 0 0 0 0 0.0127 5.0383 4.1624 H 0 0 0 0 0 0 -0.7879 6.0860 6.2225 H 0 0 0 0 0 0 -0.2216 3.8864 2.1481 H 0 0 0 0 0 0 1.1247 5.0354 2.1041 H 0 0 0 0 0 0 0.8766 5.1959 -0.3992 H 0 0 0 0 0 0 -0.4426 4.0489 -0.3373 H 0 0 0 0 0 0 -0.9434 -0.5690 -0.0001 H 0 0 0 0 0 0 3.2761 -1.9525 -0.1673 H 0 0 0 0 0 0 4.3032 -0.5220 -0.1345 H 0 0 0 0 0 0 5.6126 3.5639 0.7479 H 0 0 0 0 0 0 5.4572 3.6546 -0.9969 H 0 0 0 0 0 0 7.9834 3.9922 0.4142 H 0 0 0 0 0 0 8.0551 4.5415 -1.2606 H 0 0 0 0 0 0 10.0465 3.5365 -0.5878 H 0 0 0 0 0 0 12.4817 3.2391 -0.6248 H 0 0 0 0 0 0 13.9922 5.0941 0.0591 H 0 0 0 0 0 0 13.0282 7.2721 0.7869 H 0 0 0 0 0 0 10.5661 7.5893 0.8285 H 0 0 0 0 0 0 6.2438 5.7647 -2.0011 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 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 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 20 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 19 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 33 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 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 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC03635480 > 23_R_33_22_25_24 > -20.718 > 0.000157356 > 1 > 23_R_33_22_25_24 $$$$ ZINC03639629 3D Structure written by MMmdl. 66 68 0 0 1 0 999 V2000 -7.0680 3.0997 1.9110 C 0 0 0 0 0 0 -7.6986 4.4739 1.6310 C 0 0 0 0 0 0 -8.0712 5.1665 2.9492 C 0 0 0 0 0 0 -6.7960 5.3929 0.7801 C 0 0 0 0 0 0 -6.4584 4.8211 -0.5385 N 0 0 1 0 0 0 -5.1710 4.1109 -0.6634 C 0 0 0 0 0 0 -4.1485 4.9749 -1.4276 C 0 0 2 0 0 0 -4.5327 5.2085 -2.4212 H 0 0 0 0 0 0 -2.7621 4.3158 -1.5901 C 0 0 2 0 0 0 -2.8990 3.3966 -2.1633 H 0 0 0 0 0 0 -2.0779 3.9261 -0.2536 C 0 0 0 0 0 0 -0.5951 3.6060 -0.3754 C 0 0 0 0 0 0 -0.1736 2.4642 -1.0896 C 0 0 0 0 0 0 1.1985 2.1754 -1.2177 C 0 0 0 0 0 0 2.1556 3.0237 -0.6286 C 0 0 0 0 0 0 1.7395 4.1624 0.0875 C 0 0 0 0 0 0 0.3674 4.4535 0.2143 C 0 0 0 0 0 0 -1.9268 5.2315 -2.3598 N 0 0 0 0 0 0 -1.3273 4.9640 -3.5237 C 0 0 0 0 0 0 -1.3965 3.8713 -4.0847 O 0 0 0 0 0 0 -0.4912 6.0778 -4.0834 C 0 0 0 0 0 0 -0.8821 7.4299 -3.9364 C 0 0 0 0 0 0 -0.0909 8.4620 -4.4792 C 0 0 0 0 0 0 1.0908 8.1512 -5.1788 C 0 0 0 0 0 0 1.4786 6.8076 -5.3417 C 0 0 0 0 0 0 0.6873 5.7756 -4.7998 C 0 0 0 0 0 0 -4.0064 6.1923 -0.7212 O 0 0 0 0 0 0 -7.6032 4.8136 -1.8406 S 0 0 0 0 0 0 -8.4565 5.9970 -1.6633 O 0 0 0 0 0 0 -6.8385 4.6148 -3.0791 O 0 0 0 0 0 0 -8.5862 3.3383 -1.5568 C 0 0 0 0 0 0 -8.0282 2.0702 -1.8134 C 0 0 0 0 0 0 -8.7948 0.9095 -1.5855 C 0 0 0 0 0 0 -10.1172 1.0217 -1.1098 C 0 0 0 0 0 0 -10.6784 2.2923 -0.8691 C 0 0 0 0 0 0 -9.9138 3.4542 -1.0977 C 0 0 0 0 0 0 -6.8994 2.5415 0.9906 H 0 0 0 0 0 0 -6.1122 3.1972 2.4264 H 0 0 0 0 0 0 -7.7209 2.4894 2.5357 H 0 0 0 0 0 0 -8.6315 4.3139 1.0948 H 0 0 0 0 0 0 -8.5686 6.1198 2.7665 H 0 0 0 0 0 0 -8.7531 4.5529 3.5389 H 0 0 0 0 0 0 -7.1895 5.3637 3.5600 H 0 0 0 0 0 0 -5.8818 5.6327 1.3256 H 0 0 0 0 0 0 -7.3000 6.3478 0.6193 H 0 0 0 0 0 0 -5.3258 3.1737 -1.1971 H 0 0 0 0 0 0 -4.7948 3.8440 0.3239 H 0 0 0 0 0 0 -2.5760 3.0606 0.1833 H 0 0 0 0 0 0 -2.1950 4.7333 0.4703 H 0 0 0 0 0 0 -0.8988 1.8157 -1.5597 H 0 0 0 0 0 0 1.5163 1.3065 -1.7754 H 0 0 0 0 0 0 3.2083 2.8036 -0.7308 H 0 0 0 0 0 0 2.4737 4.8160 0.5355 H 0 0 0 0 0 0 0.0604 5.3345 0.7592 H 0 0 0 0 0 0 -1.8084 6.1513 -1.9656 H 0 0 0 0 0 0 -1.7950 7.6850 -3.4176 H 0 0 0 0 0 0 -0.3941 9.4926 -4.3640 H 0 0 0 0 0 0 1.6962 8.9425 -5.5967 H 0 0 0 0 0 0 2.3810 6.5661 -5.8844 H 0 0 0 0 0 0 0.9848 4.7441 -4.9295 H 0 0 0 0 0 0 -4.8830 6.5502 -0.6606 H 0 0 0 0 0 0 -7.0212 1.9959 -2.1947 H 0 0 0 0 0 0 -8.3718 -0.0654 -1.7822 H 0 0 0 0 0 0 -10.7058 0.1312 -0.9381 H 0 0 0 0 0 0 -11.6954 2.3764 -0.5133 H 0 0 0 0 0 0 -10.3357 4.4329 -0.9194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 27 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 48 1 0 0 0 11 49 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 55 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 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 60 1 0 0 0 27 61 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 66 1 0 0 0 M END > ZINC03639629 > 7_R_27_9_6_8 > 9_S_18_7_11_10 > -15.4057 > 7.13162e-05 > 1 > 5_S_28_6_4 > 7_R_27_9_6_8 > 9_S_18_7_11_10 $$$$ ZINC03664134 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.3175 7.0982 3.4603 C 0 0 0 0 0 0 1.4851 5.9564 2.8746 C 0 0 0 0 0 0 2.1947 5.4057 1.7745 O 0 0 0 0 0 0 1.6309 4.3498 1.0934 C 0 0 0 0 0 0 2.3737 3.8212 0.0170 C 0 0 0 0 0 0 1.8798 2.7393 -0.7374 C 0 0 0 0 0 0 0.6289 2.1813 -0.4152 C 0 0 0 0 0 0 -0.1257 2.6934 0.6565 C 0 0 0 0 0 0 0.3723 3.7759 1.4095 C 0 0 0 0 0 0 0.0144 0.7823 -1.3531 S 0 0 0 0 0 0 0.4771 0.8919 -2.7461 O 0 0 0 0 0 0 -1.4082 0.5676 -1.0526 O 0 0 0 0 0 0 0.8662 -0.5616 -0.6402 N 0 0 0 0 0 0 1.5349 -1.4945 -1.5501 C 0 0 0 0 0 0 2.9360 -1.0744 -2.0058 C 0 0 0 0 0 0 3.9349 -1.6267 -1.5446 O 0 0 0 0 0 0 3.0242 -0.0769 -2.8887 N 0 0 0 0 0 0 4.2559 0.4652 -3.2375 N 0 0 0 0 0 0 4.4000 1.6968 -3.8597 C 0 0 0 0 0 0 3.3456 2.3837 -4.3410 C 0 0 0 0 0 0 5.7640 2.1440 -3.9578 C 0 0 0 0 0 0 6.2571 3.1388 -4.7667 C 0 0 0 0 0 0 7.6576 3.3563 -4.6053 C 0 0 0 0 0 0 8.2199 2.5318 -3.6670 C 0 0 0 0 0 0 7.0367 1.4692 -2.9572 S 0 0 0 0 0 0 0.9649 -0.7561 0.6945 C 0 0 0 0 0 0 2.2232 -0.8634 1.3299 C 0 0 0 0 0 0 2.3090 -1.0563 2.7218 C 0 0 0 0 0 0 1.1373 -1.1518 3.4979 C 0 0 0 0 0 0 -0.1206 -1.0524 2.8719 C 0 0 0 0 0 0 -0.2042 -0.8589 1.4800 C 0 0 0 0 0 0 1.2307 -1.3573 4.9955 C 0 0 0 0 0 0 3.2886 6.7377 3.8001 H 0 0 0 0 0 0 2.4908 7.8756 2.7159 H 0 0 0 0 0 0 1.8118 7.5545 4.3112 H 0 0 0 0 0 0 0.5158 6.3384 2.5502 H 0 0 0 0 0 0 1.3166 5.1961 3.6389 H 0 0 0 0 0 0 3.3349 4.2493 -0.2290 H 0 0 0 0 0 0 2.4588 2.3349 -1.5541 H 0 0 0 0 0 0 -1.0797 2.2482 0.8988 H 0 0 0 0 0 0 -0.2295 4.1445 2.2258 H 0 0 0 0 0 0 1.6085 -2.4750 -1.0774 H 0 0 0 0 0 0 0.9098 -1.6465 -2.4307 H 0 0 0 0 0 0 2.1955 0.4053 -3.2274 H 0 0 0 0 0 0 5.0638 -0.0154 -2.8530 H 0 0 0 0 0 0 3.4765 3.3398 -4.8249 H 0 0 0 0 0 0 2.3313 2.0212 -4.2708 H 0 0 0 0 0 0 5.6703 3.7117 -5.4691 H 0 0 0 0 0 0 8.1934 4.1014 -5.1758 H 0 0 0 0 0 0 9.2504 2.4822 -3.3456 H 0 0 0 0 0 0 3.1400 -0.7834 0.7657 H 0 0 0 0 0 0 3.2809 -1.1287 3.1882 H 0 0 0 0 0 0 -1.0281 -1.1278 3.4533 H 0 0 0 0 0 0 -1.1798 -0.7991 1.0199 H 0 0 0 0 0 0 2.1150 -1.9411 5.2533 H 0 0 0 0 0 0 1.2938 -0.3951 5.5042 H 0 0 0 0 0 0 0.3565 -1.8891 5.3723 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 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 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 26 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 20 46 1 0 0 0 20 47 1 0 0 0 21 25 1 0 0 0 21 22 2 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 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 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC03664134 > -30.779 > 7.64737e-05 > 1 $$$$ ZINC03672006 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.5773 5.6901 4.9722 C 0 0 0 0 0 0 -5.0595 5.9192 3.5618 C 0 0 0 0 0 0 -6.0945 5.1686 2.8903 C 0 0 0 0 0 0 -6.2460 5.5460 1.5704 C 0 0 0 0 0 0 -5.2550 6.9221 1.1767 S 0 0 0 0 0 0 -4.5121 6.8806 2.7451 C 0 0 0 0 0 0 -3.4126 7.7992 2.9933 C 0 0 0 0 0 0 -3.6511 9.1799 3.1521 C 0 0 0 0 0 0 -2.5812 10.0653 3.3896 C 0 0 0 0 0 0 -1.2636 9.5735 3.4662 C 0 0 0 0 0 0 -1.0183 8.1965 3.3030 C 0 0 0 0 0 0 -2.0898 7.3140 3.0670 C 0 0 0 0 0 0 -7.0250 4.9657 0.5716 N 0 0 0 0 0 0 -6.3229 4.3365 -0.8686 S 0 0 0 0 0 0 -6.0554 5.4937 -1.7349 O 0 0 0 0 0 0 -7.2189 3.2484 -1.2842 O 0 0 0 0 0 0 -4.7822 3.6440 -0.2666 C 0 0 0 0 0 0 -4.8032 2.4291 0.4434 C 0 0 0 0 0 0 -3.6195 1.9462 1.0361 C 0 0 0 0 0 0 -2.4219 2.6888 0.9389 C 0 0 0 0 0 0 -2.4030 3.8896 0.1887 C 0 0 0 0 0 0 -3.5828 4.3651 -0.4154 C 0 0 0 0 0 0 -1.2649 2.1770 1.5797 N 0 0 0 0 0 0 -0.2811 2.8783 2.1675 C 0 0 0 0 0 0 -0.2584 4.1040 2.2538 O 0 0 0 0 0 0 0.8480 2.0631 2.7820 C 0 0 0 0 0 0 -6.8708 4.0380 3.4930 C 0 0 0 0 0 0 -7.1622 3.0339 2.8424 O 0 0 0 0 0 0 -7.2681 4.2703 4.7525 N 0 0 0 0 0 0 -7.9491 3.4368 5.6759 C 0 0 0 0 0 0 -8.6300 2.2469 5.3231 C 0 0 0 0 0 0 -9.2868 1.4905 6.3106 C 0 0 0 0 0 0 -9.2719 1.9177 7.6502 C 0 0 0 0 0 0 -8.6028 3.1043 8.0048 C 0 0 0 0 0 0 -7.9375 3.8755 7.0193 C 0 0 0 0 0 0 -7.2605 5.0499 7.2863 O 0 0 0 0 0 0 -7.2386 5.5223 8.6257 C 0 0 0 0 0 0 -4.5276 4.6285 5.2157 H 0 0 0 0 0 0 -3.5755 6.0877 5.1338 H 0 0 0 0 0 0 -5.2310 6.1730 5.6986 H 0 0 0 0 0 0 -4.6602 9.5604 3.0890 H 0 0 0 0 0 0 -2.7718 11.1219 3.5086 H 0 0 0 0 0 0 -0.4413 10.2517 3.6441 H 0 0 0 0 0 0 -0.0094 7.8126 3.3520 H 0 0 0 0 0 0 -1.8928 6.2589 2.9326 H 0 0 0 0 0 0 -7.6912 4.2915 0.9204 H 0 0 0 0 0 0 -5.7372 1.8976 0.5591 H 0 0 0 0 0 0 -3.6537 1.0236 1.5969 H 0 0 0 0 0 0 -1.4950 4.4665 0.0842 H 0 0 0 0 0 0 -3.5843 5.3010 -0.9553 H 0 0 0 0 0 0 -1.2151 1.1754 1.6756 H 0 0 0 0 0 0 1.3161 1.4274 2.0304 H 0 0 0 0 0 0 1.6132 2.7240 3.1904 H 0 0 0 0 0 0 0.4726 1.4376 3.5917 H 0 0 0 0 0 0 -6.9616 5.1473 5.1457 H 0 0 0 0 0 0 -8.6710 1.8960 4.3033 H 0 0 0 0 0 0 -9.8054 0.5828 6.0366 H 0 0 0 0 0 0 -9.7781 1.3358 8.4071 H 0 0 0 0 0 0 -8.6168 3.4006 9.0422 H 0 0 0 0 0 0 -6.7497 4.8103 9.2920 H 0 0 0 0 0 0 -6.6743 6.4539 8.6693 H 0 0 0 0 0 0 -8.2448 5.7297 8.9924 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 13 1 0 0 0 5 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 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 45 1 0 0 0 13 14 1 0 0 0 13 46 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 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 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03672006 > 0.121276 > 9.34707e-05 > 1 $$$$ ZINC03771889 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 8.6934 3.1833 2.5567 C 0 0 0 0 0 0 7.2125 2.9672 2.3278 C 0 0 0 0 0 0 6.5186 3.6766 1.4071 C 0 0 0 0 0 0 5.0927 3.4294 1.2113 C 0 0 0 0 0 0 4.3831 4.0440 0.4194 O 0 0 0 0 0 0 4.5803 2.4583 1.9909 N 0 0 0 0 0 0 3.6073 2.2356 1.8494 H 0 0 0 0 0 0 5.3203 1.7439 2.9311 C 0 0 0 0 0 0 6.5814 1.9886 3.1044 N 0 0 0 0 0 0 4.2790 0.5223 3.7783 S 0 0 0 0 0 0 5.3633 -0.2335 4.9603 C 0 0 0 0 0 0 5.1446 0.0845 6.3159 C 0 0 0 0 0 0 5.9828 -0.4312 7.3205 C 0 0 0 0 0 0 7.0630 -1.2748 6.9847 C 0 0 0 0 0 0 7.2759 -1.5951 5.6246 C 0 0 0 0 0 0 6.4368 -1.0998 4.5997 C 0 0 0 0 0 0 6.7727 -1.5176 3.2154 C 0 0 0 0 0 0 5.9467 -1.7251 2.2703 N 0 0 0 0 0 0 6.4333 -2.0861 1.0309 C 0 0 0 0 0 0 6.1044 -1.5792 -0.2160 C 0 0 0 0 0 0 6.8558 -2.1846 -1.2833 C 0 0 0 0 0 0 7.6904 -3.1790 -0.8422 C 0 0 0 0 0 0 7.5965 -3.3930 0.8751 S 0 0 0 0 0 0 8.5765 -4.0209 -1.6992 C 0 0 0 0 0 0 8.1555 -3.9594 -3.1764 C 0 0 0 0 0 0 7.8535 -2.5124 -3.6080 C 0 0 0 0 0 0 6.7476 -1.8552 -2.7542 C 0 0 0 0 0 0 5.0897 -0.4961 -0.4346 C 0 0 0 0 0 0 5.2516 0.4005 -1.2601 O 0 0 0 0 0 0 3.9842 -0.6582 0.3107 N 0 0 0 0 0 0 2.7970 0.1178 0.4009 C 0 0 0 0 0 0 2.5552 1.2954 -0.3484 C 0 0 0 0 0 0 1.3679 2.0276 -0.1588 C 0 0 0 0 0 0 0.4049 1.5888 0.7683 C 0 0 0 0 0 0 0.6311 0.4131 1.5074 C 0 0 0 0 0 0 1.8207 -0.3171 1.3230 C 0 0 0 0 0 0 7.9529 -1.8140 8.0341 N 0 3 0 0 0 0 8.8780 -2.5413 7.6883 O 0 0 0 0 0 0 7.7220 -1.5106 9.1997 O 0 5 0 0 0 0 9.0109 2.7549 3.5080 H 0 0 0 0 0 0 9.2694 2.7118 1.7601 H 0 0 0 0 0 0 8.9300 4.2476 2.5696 H 0 0 0 0 0 0 7.0086 4.4262 0.8038 H 0 0 0 0 0 0 4.3315 0.7423 6.5884 H 0 0 0 0 0 0 5.7989 -0.1696 8.3532 H 0 0 0 0 0 0 8.1009 -2.2446 5.3659 H 0 0 0 0 0 0 7.8444 -1.6537 3.0401 H 0 0 0 0 0 0 9.6029 -3.6666 -1.5981 H 0 0 0 0 0 0 8.5702 -5.0544 -1.3509 H 0 0 0 0 0 0 8.9265 -4.4017 -3.8080 H 0 0 0 0 0 0 7.2561 -4.5602 -3.3183 H 0 0 0 0 0 0 8.7687 -1.9284 -3.5012 H 0 0 0 0 0 0 7.5868 -2.4686 -4.6643 H 0 0 0 0 0 0 6.7826 -0.7776 -2.9162 H 0 0 0 0 0 0 5.7742 -2.1821 -3.1212 H 0 0 0 0 0 0 4.0663 -1.4391 0.9462 H 0 0 0 0 0 0 3.2688 1.6783 -1.0627 H 0 0 0 0 0 0 1.2032 2.9322 -0.7269 H 0 0 0 0 0 0 -0.5060 2.1532 0.9092 H 0 0 0 0 0 0 -0.1080 0.0719 2.2177 H 0 0 0 0 0 0 1.9805 -1.2127 1.9062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 43 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 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 37 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 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 20 28 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 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC03771889 > 9.23919 > 8.04648e-05 > 1 $$$$ ZINC03778216 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 4.3424 6.9436 0.1041 C 0 0 0 0 0 0 4.7770 6.3623 -1.1033 C 0 0 0 0 0 0 3.8658 5.6576 -1.9148 C 0 0 0 0 0 0 2.5177 5.5314 -1.5197 C 0 0 0 0 0 0 2.0855 6.1168 -0.3120 C 0 0 0 0 0 0 2.9962 6.8206 0.4999 C 0 0 0 0 0 0 1.5313 4.7806 -2.3910 C 0 0 0 0 0 0 1.0190 3.6372 -1.7318 O 0 0 0 0 0 0 0.1657 2.8327 -2.3784 C 0 0 0 0 0 0 -0.1607 3.0019 -3.5538 O 0 0 0 0 0 0 -0.2449 1.7749 -1.5574 N 0 0 0 0 0 0 -1.0953 0.7050 -2.1050 C 0 0 0 0 0 0 -2.4984 0.6935 -1.4810 C 0 0 0 0 0 0 -3.1091 1.9582 -1.6927 O 0 0 0 0 0 0 -4.2091 2.2716 -0.9281 C 0 0 0 0 0 0 -5.0052 1.3120 -0.2565 C 0 0 0 0 0 0 -6.1017 1.7195 0.5276 C 0 0 0 0 0 0 -6.4219 3.0874 0.6444 C 0 0 0 0 0 0 -5.6389 4.0443 -0.0317 C 0 0 0 0 0 0 -4.5438 3.6347 -0.8154 C 0 0 0 0 0 0 -7.6058 3.5316 1.4845 C 0 0 0 0 0 0 -8.8329 3.9062 0.6313 C 0 0 2 0 0 0 -8.5709 4.6740 -0.0968 H 0 0 0 0 0 0 -9.9905 4.4415 1.4900 C 0 0 0 0 0 0 -9.8548 5.3902 2.2562 O 0 0 0 0 0 0 -11.1425 3.7841 1.3315 N 0 0 0 0 0 0 -11.1088 2.7594 0.4902 C 0 0 0 0 0 0 -12.0829 2.0545 0.2491 O 0 0 0 0 0 0 -9.5486 2.4935 -0.2385 S 0 0 0 0 0 0 0.1204 1.6763 -0.1336 C 0 0 0 0 0 0 -0.7236 2.6252 0.7570 C 0 0 1 0 0 0 -1.6216 2.9377 0.2232 H 0 0 0 0 0 0 -1.1491 1.9621 2.0574 C 0 0 0 0 0 0 -0.1936 1.3597 2.9062 C 0 0 0 0 0 0 -0.5987 0.7468 4.1082 C 0 0 0 0 0 0 -1.9593 0.7373 4.4710 C 0 0 0 0 0 0 -2.9146 1.3441 3.6332 C 0 0 0 0 0 0 -2.5097 1.9568 2.4318 C 0 0 0 0 0 0 0.0162 3.7895 1.0416 O 0 0 0 0 0 0 5.0410 7.4843 0.7263 H 0 0 0 0 0 0 5.8095 6.4573 -1.4071 H 0 0 0 0 0 0 4.2045 5.2133 -2.8396 H 0 0 0 0 0 0 1.0526 6.0195 -0.0069 H 0 0 0 0 0 0 2.6599 7.2653 1.4254 H 0 0 0 0 0 0 2.0178 4.4842 -3.3216 H 0 0 0 0 0 0 0.7108 5.4499 -2.6535 H 0 0 0 0 0 0 -1.1958 0.7874 -3.1887 H 0 0 0 0 0 0 -0.6084 -0.2554 -1.9343 H 0 0 0 0 0 0 -3.1016 -0.0879 -1.9449 H 0 0 0 0 0 0 -2.4277 0.4647 -0.4164 H 0 0 0 0 0 0 -4.7923 0.2565 -0.3301 H 0 0 0 0 0 0 -6.6971 0.9737 1.0340 H 0 0 0 0 0 0 -5.8720 5.0964 0.0472 H 0 0 0 0 0 0 -3.9437 4.3727 -1.3279 H 0 0 0 0 0 0 -7.8649 2.7491 2.1993 H 0 0 0 0 0 0 -7.2940 4.3900 2.0824 H 0 0 0 0 0 0 -11.9787 4.0393 1.8274 H 0 0 0 0 0 0 -0.0638 0.6454 0.1717 H 0 0 0 0 0 0 1.1917 1.8175 0.0184 H 0 0 0 0 0 0 0.8523 1.3608 2.6366 H 0 0 0 0 0 0 0.1344 0.2848 4.7535 H 0 0 0 0 0 0 -2.2698 0.2693 5.3940 H 0 0 0 0 0 0 -3.9583 1.3452 3.9125 H 0 0 0 0 0 0 -3.2493 2.4292 1.8007 H 0 0 0 0 0 0 0.7258 3.5528 1.6175 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 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 30 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 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 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 29 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 57 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 39 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03778216 > 22_R_29_24_21_23 > 31_R_39_30_33_32 > -30.4211 > 6.0477e-05 > 1 > 22_R_29_24_21_23 > 31_R_39_30_33_32 $$$$ ZINC03780099 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -2.3360 0.3101 -4.5076 C 0 0 0 0 0 0 -1.3524 0.1483 -3.3424 C 0 0 0 0 0 0 -1.9052 0.7028 -2.0211 C 0 0 0 0 0 0 -0.9214 0.5410 -0.8558 C 0 0 0 0 0 0 -1.5185 1.0811 0.3202 O 0 0 0 0 0 0 -0.7983 1.0388 1.4950 C 0 0 0 0 0 0 -1.3610 1.5630 2.6635 C 0 0 0 0 0 0 -0.5960 1.5037 3.8487 C 0 0 0 0 0 0 0.6538 0.9409 3.8125 N 0 3 0 0 0 0 1.1532 0.4411 2.6310 C 0 0 0 0 0 0 0.4319 0.4915 1.4857 N 0 0 0 0 0 0 2.4490 -0.1088 2.7390 N 0 0 0 0 0 0 3.2312 -0.6771 1.7542 C 0 0 0 0 0 0 2.9577 -0.8250 0.5640 O 0 0 0 0 0 0 4.3828 -1.0589 2.3134 O 0 0 0 0 0 0 5.3696 -1.6841 1.5069 C 0 0 0 0 0 0 6.6027 -2.0595 2.3064 C 0 0 0 0 0 0 7.1955 -1.1238 3.1803 C 0 0 0 0 0 0 8.3499 -1.4685 3.9106 C 0 0 0 0 0 0 8.9186 -2.7488 3.7652 C 0 0 0 0 0 0 8.3338 -3.6832 2.8885 C 0 0 0 0 0 0 7.1792 -3.3383 2.1584 C 0 0 0 0 0 0 1.3601 0.8837 4.8955 O 0 5 0 0 0 0 -1.0189 1.9875 5.1132 N 0 0 0 0 0 0 -2.1964 2.6214 5.4540 C 0 0 0 0 0 0 -3.1398 2.8940 4.7147 O 0 0 0 0 0 0 -2.1515 2.9035 6.7565 O 0 0 0 0 0 0 -3.2553 3.5590 7.3625 C 0 0 0 0 0 0 -3.0374 3.7871 8.8461 C 0 0 0 0 0 0 -4.0698 3.5021 9.7640 C 0 0 0 0 0 0 -3.8756 3.7283 11.1411 C 0 0 0 0 0 0 -2.6500 4.2451 11.6044 C 0 0 0 0 0 0 -1.6192 4.5376 10.6904 C 0 0 0 0 0 0 -1.8136 4.3115 9.3135 C 0 0 0 0 0 0 -3.2706 -0.2167 -4.3124 H 0 0 0 0 0 0 -2.5730 1.3601 -4.6823 H 0 0 0 0 0 0 -1.9158 -0.0922 -5.4299 H 0 0 0 0 0 0 -0.4169 0.6531 -3.5878 H 0 0 0 0 0 0 -1.1076 -0.9080 -3.2215 H 0 0 0 0 0 0 -2.8392 0.1972 -1.7734 H 0 0 0 0 0 0 -2.1480 1.7594 -2.1399 H 0 0 0 0 0 0 -0.6877 -0.5154 -0.7106 H 0 0 0 0 0 0 0.0105 1.0629 -1.0810 H 0 0 0 0 0 0 -2.3506 1.9917 2.6276 H 0 0 0 0 0 0 2.8440 -0.0742 3.6681 H 0 0 0 0 0 0 4.9489 -2.5783 1.0443 H 0 0 0 0 0 0 5.6661 -1.0115 0.7007 H 0 0 0 0 0 0 6.7618 -0.1404 3.2923 H 0 0 0 0 0 0 8.7990 -0.7505 4.5815 H 0 0 0 0 0 0 9.8041 -3.0135 4.3252 H 0 0 0 0 0 0 8.7714 -4.6647 2.7753 H 0 0 0 0 0 0 6.7363 -4.0588 1.4859 H 0 0 0 0 0 0 -0.3531 1.8520 5.8625 H 0 0 0 0 0 0 -3.4201 4.5237 6.8805 H 0 0 0 0 0 0 -4.1581 2.9644 7.2144 H 0 0 0 0 0 0 -5.0132 3.1074 9.4149 H 0 0 0 0 0 0 -4.6672 3.5060 11.8421 H 0 0 0 0 0 0 -2.5010 4.4184 12.6606 H 0 0 0 0 0 0 -0.6793 4.9358 11.0448 H 0 0 0 0 0 0 -1.0216 4.5384 8.6144 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 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 44 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 12 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 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 24 25 1 0 0 0 24 53 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 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M CHG 2 9 1 23 -1 M END > ZINC03780099 > -32.9429 > 7.63714e-05 > 1 $$$$ ZINC03780342 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 11.0610 9.1650 -1.2275 C 0 0 0 0 0 0 10.8733 8.4678 0.1245 C 0 0 0 0 0 0 9.5130 8.7588 0.7260 C 0 0 0 0 0 0 8.4594 7.8389 0.6033 C 0 0 0 0 0 0 7.1986 8.1617 1.1607 C 0 0 0 0 0 0 7.0447 9.4083 1.8171 C 0 0 0 0 0 0 8.1861 10.2656 1.8812 C 0 0 0 0 0 0 9.3843 9.9450 1.3474 N 0 0 0 0 0 0 8.0317 11.5010 2.5420 C 0 0 0 0 0 0 6.7885 11.8444 3.1050 C 0 0 0 0 0 0 5.7236 10.9399 2.9835 C 0 0 0 0 0 0 5.8523 9.7522 2.3592 N 0 0 0 0 0 0 4.5098 11.2699 3.5403 O 0 0 0 0 0 0 3.3939 10.4316 3.2512 C 0 0 0 0 0 0 2.1665 10.9699 3.9941 C 0 0 0 0 0 0 1.6003 12.0648 3.2980 O 0 0 0 0 0 0 6.1009 7.3243 1.0983 O 0 0 0 0 0 0 6.2533 6.0394 0.5103 C 0 0 0 0 0 0 4.9647 5.2415 0.5408 C 0 0 0 0 0 0 3.7214 5.8835 0.3746 C 0 0 0 0 0 0 2.5325 5.1279 0.3491 C 0 0 0 0 0 0 2.5584 3.7211 0.4888 C 0 0 0 0 0 0 3.8117 3.0931 0.6650 C 0 0 0 0 0 0 5.0042 3.8404 0.6809 C 0 0 0 0 0 0 1.3007 2.9408 0.4686 C 0 0 0 0 0 0 0.2304 3.3801 1.2845 C 0 0 0 0 0 0 -0.9897 2.6816 1.3367 C 0 0 0 0 0 0 -1.1583 1.5191 0.5675 C 0 0 0 0 0 0 -0.1045 1.0708 -0.2489 C 0 0 0 0 0 0 1.1237 1.7646 -0.3178 C 0 0 0 0 0 0 2.1605 1.2191 -1.2166 C 0 0 0 0 0 0 3.5551 -0.0965 -2.0484 N 0 0 0 0 0 0 3.4697 0.9945 -2.8291 N 0 0 0 0 0 0 2.5687 1.8516 -2.3236 N 0 0 0 0 0 0 12.0428 8.9482 -1.6474 H 0 0 0 0 0 0 10.3072 8.8368 -1.9436 H 0 0 0 0 0 0 10.9713 10.2467 -1.1217 H 0 0 0 0 0 0 11.6458 8.7944 0.8219 H 0 0 0 0 0 0 10.9990 7.3908 0.0101 H 0 0 0 0 0 0 8.6318 6.9116 0.0807 H 0 0 0 0 0 0 8.8709 12.1749 2.6114 H 0 0 0 0 0 0 6.6418 12.7837 3.6153 H 0 0 0 0 0 0 3.2077 10.3686 2.1773 H 0 0 0 0 0 0 3.5994 9.4215 3.6104 H 0 0 0 0 0 0 1.4115 10.1853 4.0589 H 0 0 0 0 0 0 2.4249 11.2536 5.0150 H 0 0 0 0 0 0 0.8426 12.3695 3.7722 H 0 0 0 0 0 0 7.0280 5.4812 1.0385 H 0 0 0 0 0 0 6.5562 6.1367 -0.5332 H 0 0 0 0 0 0 3.6808 6.9557 0.2507 H 0 0 0 0 0 0 1.5898 5.6317 0.1990 H 0 0 0 0 0 0 3.8633 2.0163 0.7529 H 0 0 0 0 0 0 5.9461 3.3228 0.7817 H 0 0 0 0 0 0 0.3554 4.2642 1.8911 H 0 0 0 0 0 0 -1.7901 3.0347 1.9694 H 0 0 0 0 0 0 -2.0867 0.9692 0.5986 H 0 0 0 0 0 0 -0.2181 0.1787 -0.8477 H 0 0 0 0 0 0 2.7122 0.0158 -1.0106 N 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 12 2 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 41 1 0 0 0 10 11 2 0 0 0 10 42 1 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 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 47 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 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 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 30 2 0 0 0 25 26 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 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 31 34 2 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 M CHG 1 58 -1 M END > ZINC03780342 > 10.3391 > 9.66472e-05 > 1 $$$$ ZINC03780346 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 11.0064 9.1979 -1.2846 C 0 0 0 0 0 0 10.8629 8.4848 0.0646 C 0 0 0 0 0 0 9.5178 8.7577 0.7074 C 0 0 0 0 0 0 8.4687 7.8303 0.6041 C 0 0 0 0 0 0 7.2216 8.1362 1.2003 C 0 0 0 0 0 0 7.0765 9.3735 1.8760 C 0 0 0 0 0 0 8.2119 10.2402 1.9165 C 0 0 0 0 0 0 9.3970 9.9359 1.3453 N 0 0 0 0 0 0 8.0655 11.4679 2.5933 C 0 0 0 0 0 0 6.8357 11.7950 3.1941 C 0 0 0 0 0 0 5.7764 10.8812 3.0958 C 0 0 0 0 0 0 5.8973 9.7010 2.4560 N 0 0 0 0 0 0 4.5751 11.1969 3.6870 O 0 0 0 0 0 0 3.4726 10.3196 3.4689 C 0 0 0 0 0 0 2.2512 10.8571 4.2190 C 0 0 0 0 0 0 1.7556 12.0136 3.5607 O 0 0 0 0 0 0 0.6140 12.5573 4.1991 C 0 0 0 0 0 0 6.1289 7.2910 1.1584 O 0 0 0 0 0 0 6.2645 6.0282 0.5206 C 0 0 0 0 0 0 4.9787 5.2260 0.5611 C 0 0 0 0 0 0 3.7284 5.8720 0.4882 C 0 0 0 0 0 0 2.5404 5.1147 0.4708 C 0 0 0 0 0 0 2.5742 3.7023 0.5256 C 0 0 0 0 0 0 3.8348 3.0696 0.6087 C 0 0 0 0 0 0 5.0259 3.8193 0.6163 C 0 0 0 0 0 0 1.3180 2.9196 0.5145 C 0 0 0 0 0 0 0.2853 3.3038 1.4034 C 0 0 0 0 0 0 -0.9302 2.5983 1.4677 C 0 0 0 0 0 0 -1.1318 1.4843 0.6371 C 0 0 0 0 0 0 -0.1156 1.0913 -0.2520 C 0 0 0 0 0 0 1.1073 1.7931 -0.3338 C 0 0 0 0 0 0 2.1031 1.3083 -1.3103 C 0 0 0 0 0 0 3.4608 0.0526 -2.2835 N 0 0 0 0 0 0 3.3381 1.1890 -2.9910 N 0 0 0 0 0 0 2.4596 2.0094 -2.3936 N 0 0 0 0 0 0 10.9106 10.2776 -1.1646 H 0 0 0 0 0 0 11.9776 8.9941 -1.7344 H 0 0 0 0 0 0 10.2353 8.8708 -1.9826 H 0 0 0 0 0 0 11.6522 8.8108 0.7433 H 0 0 0 0 0 0 10.9944 7.4102 -0.0650 H 0 0 0 0 0 0 8.6341 6.9103 0.0666 H 0 0 0 0 0 0 8.9004 12.1487 2.6453 H 0 0 0 0 0 0 6.6954 12.7282 3.7172 H 0 0 0 0 0 0 3.2518 10.2226 2.4044 H 0 0 0 0 0 0 3.7125 9.3259 3.8514 H 0 0 0 0 0 0 1.4739 10.0916 4.2341 H 0 0 0 0 0 0 2.5118 11.0792 5.2550 H 0 0 0 0 0 0 0.2770 13.4403 3.6560 H 0 0 0 0 0 0 -0.2080 11.8404 4.2173 H 0 0 0 0 0 0 0.8399 12.8583 5.2229 H 0 0 0 0 0 0 7.0550 5.4531 1.0054 H 0 0 0 0 0 0 6.5360 6.1630 -0.5274 H 0 0 0 0 0 0 3.6807 6.9494 0.4293 H 0 0 0 0 0 0 1.5913 5.6227 0.3926 H 0 0 0 0 0 0 3.8915 1.9897 0.6300 H 0 0 0 0 0 0 5.9720 3.3003 0.6443 H 0 0 0 0 0 0 0.4366 4.1496 2.0568 H 0 0 0 0 0 0 -1.7015 2.9086 2.1565 H 0 0 0 0 0 0 -2.0571 0.9297 0.6764 H 0 0 0 0 0 0 -0.2549 0.2370 -0.8987 H 0 0 0 0 0 0 2.6657 0.0972 -1.2037 N 0 5 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 12 2 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 42 1 0 0 0 10 11 2 0 0 0 10 43 1 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 44 1 0 0 0 14 45 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 48 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 51 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 32 35 2 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 M CHG 1 61 -1 M END > ZINC03780346 > 8.21504 > 8.37934e-05 > 1 $$$$ ZINC03780362 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 10.9978 9.2221 -1.3532 C 0 0 0 0 0 0 10.9093 8.5468 0.0199 C 0 0 0 0 0 0 9.5679 8.7881 0.6826 C 0 0 0 0 0 0 8.5536 7.8176 0.6300 C 0 0 0 0 0 0 7.3097 8.0966 1.2440 C 0 0 0 0 0 0 7.1317 9.3468 1.8841 C 0 0 0 0 0 0 8.2305 10.2587 1.8740 C 0 0 0 0 0 0 9.4145 9.9813 1.2866 N 0 0 0 0 0 0 8.0436 11.5012 2.5142 C 0 0 0 0 0 0 6.8103 11.7976 3.1259 C 0 0 0 0 0 0 5.7897 10.8364 3.0799 C 0 0 0 0 0 0 5.9508 9.6438 2.4744 N 0 0 0 0 0 0 4.5777 11.1199 3.6669 O 0 0 0 0 0 0 3.5584 10.1258 3.5953 C 0 0 0 0 0 0 2.2967 10.6317 4.3151 C 0 0 1 0 0 0 2.1720 11.6931 4.0944 H 0 0 0 0 0 0 1.0110 9.8831 3.8864 C 0 0 0 0 0 0 1.0478 8.3721 4.1897 C 0 0 0 0 0 0 -0.2468 10.5293 4.4913 C 0 0 0 0 0 0 2.4615 10.4753 5.7117 O 0 0 0 0 0 0 6.2470 7.2149 1.2583 O 0 0 0 0 0 0 6.3623 5.9811 0.5647 C 0 0 0 0 0 0 5.0840 5.1687 0.6432 C 0 0 0 0 0 0 3.8343 5.8069 0.7796 C 0 0 0 0 0 0 2.6493 5.0455 0.8075 C 0 0 0 0 0 0 2.6853 3.6367 0.6983 C 0 0 0 0 0 0 3.9453 3.0104 0.5693 C 0 0 0 0 0 0 5.1327 3.7654 0.5324 C 0 0 0 0 0 0 1.4333 2.8489 0.7370 C 0 0 0 0 0 0 0.5111 3.1122 1.7782 C 0 0 0 0 0 0 -0.6915 2.3911 1.8948 C 0 0 0 0 0 0 -0.9908 1.3839 0.9634 C 0 0 0 0 0 0 -0.0848 1.1122 -0.0775 C 0 0 0 0 0 0 1.1228 1.8319 -0.2124 C 0 0 0 0 0 0 1.9991 1.4819 -1.3479 C 0 0 0 0 0 0 3.2368 0.3724 -2.6143 N 0 0 0 0 0 0 3.0358 1.5851 -3.1585 N 0 0 0 0 0 0 2.2315 2.3149 -2.3697 N 0 0 0 0 0 0 11.9670 9.0415 -1.8172 H 0 0 0 0 0 0 10.2262 8.8440 -2.0244 H 0 0 0 0 0 0 10.8627 10.3005 -1.2644 H 0 0 0 0 0 0 11.6988 8.9239 0.6713 H 0 0 0 0 0 0 11.0798 7.4745 -0.0794 H 0 0 0 0 0 0 8.7409 6.8861 0.1200 H 0 0 0 0 0 0 8.8499 12.2175 2.5289 H 0 0 0 0 0 0 6.6406 12.7408 3.6220 H 0 0 0 0 0 0 3.3254 9.9464 2.5439 H 0 0 0 0 0 0 3.8962 9.1797 4.0227 H 0 0 0 0 0 0 0.9249 9.9898 2.8035 H 0 0 0 0 0 0 1.1093 8.1738 5.2598 H 0 0 0 0 0 0 0.1466 7.8813 3.8208 H 0 0 0 0 0 0 1.8936 7.8815 3.7069 H 0 0 0 0 0 0 -0.3064 11.5877 4.2364 H 0 0 0 0 0 0 -1.1539 10.0507 4.1218 H 0 0 0 0 0 0 -0.2501 10.4527 5.5792 H 0 0 0 0 0 0 2.6533 9.5653 5.8786 H 0 0 0 0 0 0 7.1783 5.3941 0.9890 H 0 0 0 0 0 0 6.5827 6.1592 -0.4889 H 0 0 0 0 0 0 3.7814 6.8834 0.8479 H 0 0 0 0 0 0 1.6985 5.5494 0.8914 H 0 0 0 0 0 0 3.9997 1.9356 0.4607 H 0 0 0 0 0 0 6.0749 3.2558 0.3989 H 0 0 0 0 0 0 0.7395 3.8741 2.5079 H 0 0 0 0 0 0 -1.3776 2.6072 2.6999 H 0 0 0 0 0 0 -1.9073 0.8187 1.0407 H 0 0 0 0 0 0 -0.3004 0.3412 -0.8031 H 0 0 0 0 0 0 2.5694 0.2744 -1.4546 N 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 12 2 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 45 1 0 0 0 10 11 2 0 0 0 10 46 1 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 47 1 0 0 0 14 48 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 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 28 62 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 32 33 2 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 35 38 2 0 0 0 35 67 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 M CHG 1 67 -1 M END > ZINC03780362 > 15_R_20_14_17_16 > 4.2791 > 5.226e-05 > 1 > 15_R_20_14_17_16 $$$$ ZINC03782709 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 0.9115 -2.6990 -0.2964 C 0 0 0 0 0 0 1.5220 -1.3062 -0.1042 C 0 0 0 0 0 0 0.5441 -0.1790 -0.4680 C 0 0 0 0 0 0 1.1640 1.2185 -0.2710 C 0 0 0 0 0 0 0.2432 2.3533 -0.6501 C 0 0 0 0 0 0 -1.0222 2.2215 -0.8438 N 0 0 0 0 0 0 -1.5488 3.4220 -1.1819 N 0 0 0 0 0 0 -0.6213 4.3907 -1.2238 C 0 0 0 0 0 0 -0.7589 5.5739 -1.5288 O 0 0 0 0 0 0 0.7060 3.7664 -0.8494 C 0 0 1 0 0 0 1.3764 3.8494 -1.7046 H 0 0 0 0 0 0 1.3090 4.4133 0.4188 C 0 0 0 0 0 0 2.8048 4.1807 0.5388 C 0 0 0 0 0 0 3.3152 3.3135 1.5248 C 0 0 0 0 0 0 4.7005 3.0867 1.6203 C 0 0 0 0 0 0 5.6101 3.7368 0.7564 C 0 0 0 0 0 0 5.0849 4.6189 -0.2161 C 0 0 0 0 0 0 3.6982 4.8391 -0.3291 C 0 0 0 0 0 0 7.0689 3.4908 0.8370 C 0 0 0 0 0 0 7.7660 3.2300 -0.3680 C 0 0 0 0 0 0 9.1479 2.9665 -0.3785 C 0 0 0 0 0 0 9.8622 2.9558 0.8299 C 0 0 0 0 0 0 9.1850 3.2121 2.0352 C 0 0 0 0 0 0 7.7995 3.4848 2.0620 C 0 0 0 0 0 0 7.1916 3.7512 3.3803 C 0 0 0 0 0 0 6.5578 3.4694 5.3514 N 0 0 0 0 0 0 6.3108 4.7417 4.9944 N 0 0 0 0 0 0 6.7220 4.9535 3.7342 N 0 0 0 0 0 0 -2.9971 3.4734 -1.4127 C 0 0 0 0 0 0 -3.6389 4.8493 -1.5253 C 0 0 0 0 0 0 -3.8727 5.6158 -0.3637 C 0 0 0 0 0 0 -4.4695 6.8877 -0.4623 C 0 0 0 0 0 0 -4.8358 7.3982 -1.7226 C 0 0 0 0 0 0 -4.6020 6.6376 -2.8847 C 0 0 0 0 0 0 -4.0043 5.3658 -2.7868 C 0 0 0 0 0 0 1.6281 -3.4762 -0.0292 H 0 0 0 0 0 0 0.0290 -2.8326 0.3301 H 0 0 0 0 0 0 0.6162 -2.8616 -1.3333 H 0 0 0 0 0 0 2.4239 -1.2210 -0.7121 H 0 0 0 0 0 0 1.8417 -1.1933 0.9330 H 0 0 0 0 0 0 -0.3539 -0.2727 0.1449 H 0 0 0 0 0 0 0.2265 -0.2964 -1.5053 H 0 0 0 0 0 0 2.0767 1.2942 -0.8634 H 0 0 0 0 0 0 1.4668 1.3363 0.7688 H 0 0 0 0 0 0 1.1576 5.4941 0.3967 H 0 0 0 0 0 0 0.7993 4.0661 1.3191 H 0 0 0 0 0 0 2.6584 2.8207 2.2258 H 0 0 0 0 0 0 5.0719 2.4242 2.3903 H 0 0 0 0 0 0 5.7579 5.1448 -0.8763 H 0 0 0 0 0 0 3.3266 5.5248 -1.0761 H 0 0 0 0 0 0 7.2253 3.2199 -1.3021 H 0 0 0 0 0 0 9.6553 2.7680 -1.3106 H 0 0 0 0 0 0 10.9223 2.7521 0.8404 H 0 0 0 0 0 0 9.7196 3.2075 2.9742 H 0 0 0 0 0 0 -3.2125 2.9077 -2.3196 H 0 0 0 0 0 0 -3.4958 2.9393 -0.6028 H 0 0 0 0 0 0 -3.5813 5.2340 0.6041 H 0 0 0 0 0 0 -4.6365 7.4749 0.4289 H 0 0 0 0 0 0 -5.2860 8.3771 -1.7983 H 0 0 0 0 0 0 -4.8724 7.0336 -3.8525 H 0 0 0 0 0 0 -3.8169 4.7939 -3.6837 H 0 0 0 0 0 0 7.1384 2.8132 4.3354 N 0 5 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 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 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 25 28 2 0 0 0 25 62 1 0 0 0 26 27 2 0 0 0 26 62 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC03782709 > 10_S_8_5_12_11 > 36.2073 > 7.48546e-05 > 1 > 10_S_8_5_12_11 $$$$ ZINC03795497 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 1.3408 8.9992 -2.0061 C 0 0 0 0 0 0 2.8371 9.2943 -1.8518 C 0 0 0 0 0 0 3.3859 8.8540 -0.4865 C 0 0 0 0 0 0 4.8858 9.1452 -0.3310 C 0 0 0 0 0 0 5.4236 8.6944 0.9912 C 0 0 0 0 0 0 5.4081 9.4901 2.0666 N 0 0 0 0 0 0 5.9729 8.6861 3.0358 C 0 0 0 0 0 0 6.3095 9.0184 4.4128 C 0 0 0 0 0 0 6.9453 8.0734 5.1435 C 0 0 0 0 0 0 7.2657 6.7784 4.6421 N 0 0 0 0 0 0 6.8804 6.3781 3.3893 C 0 0 0 0 0 0 6.9989 5.2280 2.9678 O 0 0 0 0 0 0 6.2789 7.4513 2.5665 C 0 0 0 0 0 0 5.9309 7.4505 1.2124 N 0 0 0 0 0 0 6.0940 6.3719 0.2372 C 0 0 0 0 0 0 7.4109 6.4852 -0.5166 C 0 0 0 0 0 0 8.6291 6.1485 0.1088 C 0 0 0 0 0 0 9.8424 6.2427 -0.5997 C 0 0 0 0 0 0 9.8733 6.6764 -1.9447 C 0 0 0 0 0 0 8.6459 7.0063 -2.5611 C 0 0 0 0 0 0 7.4280 6.8997 -1.8642 C 0 0 0 0 0 0 11.1620 6.7987 -2.6647 C 0 0 0 0 0 0 12.2310 7.4532 -2.0057 C 0 0 0 0 0 0 13.4818 7.6294 -2.6251 C 0 0 0 0 0 0 13.6844 7.1513 -3.9294 C 0 0 0 0 0 0 12.6328 6.4998 -4.5979 C 0 0 0 0 0 0 11.3734 6.3095 -3.9877 C 0 0 0 0 0 0 10.3437 5.6030 -4.7749 C 0 0 0 0 0 0 8.9906 5.1623 -6.3052 N 0 0 0 0 0 0 9.0257 4.1284 -5.4467 N 0 0 0 0 0 0 9.8999 4.3803 -4.4596 N 0 0 0 0 0 0 8.0763 5.9035 5.5070 C 0 0 0 0 0 0 9.3274 5.3736 4.8653 C 0 0 0 0 0 0 10.2257 6.0503 4.0767 C 0 0 0 0 0 0 11.2844 5.2259 3.5970 C 0 0 0 0 0 0 11.1866 3.9321 4.0352 C 0 0 0 0 0 0 9.7858 3.6995 5.0435 S 0 0 0 0 0 0 0.7548 9.5192 -1.2477 H 0 0 0 0 0 0 0.9806 9.3216 -2.9835 H 0 0 0 0 0 0 1.1379 7.9317 -1.9148 H 0 0 0 0 0 0 3.0103 10.3625 -1.9898 H 0 0 0 0 0 0 3.3866 8.7891 -2.6479 H 0 0 0 0 0 0 3.2085 7.7866 -0.3510 H 0 0 0 0 0 0 2.8407 9.3600 0.3116 H 0 0 0 0 0 0 5.0617 10.2179 -0.4185 H 0 0 0 0 0 0 5.4551 8.6893 -1.1372 H 0 0 0 0 0 0 6.0631 9.9983 4.7950 H 0 0 0 0 0 0 7.2461 8.2522 6.1645 H 0 0 0 0 0 0 5.2599 6.3932 -0.4640 H 0 0 0 0 0 0 6.0310 5.4019 0.7269 H 0 0 0 0 0 0 8.6442 5.7955 1.1282 H 0 0 0 0 0 0 10.7610 5.9607 -0.1082 H 0 0 0 0 0 0 8.6328 7.3164 -3.5971 H 0 0 0 0 0 0 6.5128 7.1231 -2.3906 H 0 0 0 0 0 0 12.0818 7.8394 -1.0089 H 0 0 0 0 0 0 14.2796 8.1351 -2.1023 H 0 0 0 0 0 0 14.6366 7.2812 -4.4210 H 0 0 0 0 0 0 12.7717 6.1263 -5.6022 H 0 0 0 0 0 0 8.3502 6.4050 6.4347 H 0 0 0 0 0 0 7.4436 5.0655 5.8033 H 0 0 0 0 0 0 10.1509 7.0953 3.8119 H 0 0 0 0 0 0 12.0618 5.6039 2.9482 H 0 0 0 0 0 0 11.8365 3.0982 3.8125 H 0 0 0 0 0 0 9.8412 6.1193 -5.9045 N 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 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 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 53 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 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 28 31 2 0 0 0 28 64 1 0 0 0 29 30 2 0 0 0 29 64 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC03795497 > 41.8781 > 6.1406e-05 > 1 $$$$ ZINC03799268 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 1.9286 0.7590 -2.4224 C 0 0 0 0 0 0 1.0943 1.8784 -1.7908 C 0 0 0 0 0 0 0.1973 1.3729 -0.6512 C 0 0 0 0 0 0 -0.6473 2.5001 -0.0313 C 0 0 0 0 0 0 -1.5519 2.0389 1.1083 C 0 0 0 0 0 0 -1.9010 0.8294 1.3800 N 0 0 0 0 0 0 -2.7182 0.9965 2.4566 N 0 0 0 0 0 0 -2.8412 2.2831 2.8357 C 0 0 0 0 0 0 -3.4844 2.7554 3.7720 O 0 0 0 0 0 0 -2.0809 2.9671 1.9864 N 0 0 0 0 0 0 -1.8857 4.4216 1.9329 C 0 0 0 0 0 0 -2.3963 5.0620 0.6526 C 0 0 0 0 0 0 -3.6180 4.6473 0.0831 C 0 0 0 0 0 0 -3.9933 5.1106 -1.1894 C 0 0 0 0 0 0 -3.1661 5.9994 -1.9074 C 0 0 0 0 0 0 -1.9883 6.4762 -1.2947 C 0 0 0 0 0 0 -1.6024 6.0109 -0.0231 C 0 0 0 0 0 0 -3.4994 6.3746 -3.2917 C 0 0 0 0 0 0 -3.7419 7.7323 -3.5993 C 0 0 0 0 0 0 -4.0836 8.1296 -4.9056 C 0 0 0 0 0 0 -4.1864 7.1649 -5.9229 C 0 0 0 0 0 0 -3.9386 5.8114 -5.6263 C 0 0 0 0 0 0 -3.5859 5.3987 -4.3233 C 0 0 0 0 0 0 -3.3178 3.9644 -4.0872 C 0 0 0 0 0 0 -3.6122 1.9019 -3.9236 N 0 0 0 0 0 0 -2.3287 2.1788 -3.6365 N 0 0 0 0 0 0 -2.1087 3.4980 -3.7466 N 0 0 0 0 0 0 -3.3815 -0.1985 2.9876 C 0 0 0 0 0 0 -4.5500 0.0400 3.9318 C 0 0 0 0 0 0 -5.7698 0.5490 3.4468 C 0 0 0 0 0 0 -6.8146 0.7735 4.3574 C 0 0 0 0 0 0 -6.6057 0.4628 5.7119 C 0 0 0 0 0 0 -5.3551 -0.0514 6.0954 C 0 0 0 0 0 0 -4.3490 -0.2743 5.2285 N 0 0 0 0 0 0 2.5456 1.1480 -3.2325 H 0 0 0 0 0 0 2.5870 0.2911 -1.6908 H 0 0 0 0 0 0 1.2836 -0.0138 -2.8426 H 0 0 0 0 0 0 0.4706 2.3372 -2.5618 H 0 0 0 0 0 0 1.7548 2.6645 -1.4246 H 0 0 0 0 0 0 0.8080 0.9001 0.1185 H 0 0 0 0 0 0 -0.4687 0.6014 -1.0430 H 0 0 0 0 0 0 0.0090 3.2971 0.3143 H 0 0 0 0 0 0 -1.2781 2.9284 -0.8136 H 0 0 0 0 0 0 -2.4002 4.8976 2.7693 H 0 0 0 0 0 0 -0.8265 4.6399 2.0697 H 0 0 0 0 0 0 -4.2426 3.9184 0.5774 H 0 0 0 0 0 0 -4.8866 4.7202 -1.6568 H 0 0 0 0 0 0 -1.3428 7.1497 -1.8379 H 0 0 0 0 0 0 -0.6628 6.3378 0.3957 H 0 0 0 0 0 0 -3.6738 8.4718 -2.8158 H 0 0 0 0 0 0 -4.2711 9.1703 -5.1237 H 0 0 0 0 0 0 -4.4519 7.4548 -6.9283 H 0 0 0 0 0 0 -4.0095 5.0578 -6.3972 H 0 0 0 0 0 0 -3.7457 -0.7993 2.1535 H 0 0 0 0 0 0 -2.6300 -0.8054 3.4938 H 0 0 0 0 0 0 -5.8887 0.7879 2.3996 H 0 0 0 0 0 0 -7.7579 1.1785 4.0222 H 0 0 0 0 0 0 -7.3814 0.6243 6.4441 H 0 0 0 0 0 0 -5.1601 -0.2997 7.1282 H 0 0 0 0 0 0 -4.2686 3.0321 -4.2294 N 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 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 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 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 18 1 0 0 0 16 17 1 0 0 0 16 48 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 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 24 27 2 0 0 0 24 60 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03799268 > -10.7969 > 0.000119485 > 1 $$$$ ZINC03799479 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 2.1897 -13.1893 2.9246 C 0 0 0 0 0 0 1.0214 -12.2531 3.1909 C 0 0 0 0 0 0 0.4047 -12.2975 4.2538 O 0 0 0 0 0 0 0.6543 -11.2678 2.0856 C 0 0 0 0 0 0 -0.5200 -10.3435 2.4637 C 0 0 0 0 0 0 -0.7384 -9.2340 1.4388 C 0 0 0 0 0 0 -0.2084 -9.3085 0.3327 O 0 0 0 0 0 0 -1.5441 -8.2313 1.8271 N 0 0 0 0 0 0 -1.9110 -7.0619 1.1048 C 0 0 0 0 0 0 -3.1331 -6.4426 1.4396 C 0 0 0 0 0 0 -3.5440 -5.2672 0.7795 C 0 0 0 0 0 0 -2.7289 -4.7043 -0.2238 C 0 0 0 0 0 0 -1.4961 -5.2983 -0.5573 C 0 0 0 0 0 0 -1.0899 -6.4749 0.1115 C 0 0 0 0 0 0 -0.7303 -4.7266 -1.5069 N 0 0 0 0 0 0 0.3293 -5.1833 -2.2194 C 0 0 0 0 0 0 0.1496 -5.6258 -3.5540 C 0 0 0 0 0 0 -1.1256 -5.6394 -4.1738 C 0 0 0 0 0 0 -1.2726 -6.0855 -5.5001 C 0 0 0 0 0 0 -0.1462 -6.5239 -6.2168 C 0 0 0 0 0 0 1.1200 -6.5181 -5.6031 C 0 0 0 0 0 0 1.2881 -6.0758 -4.2749 C 0 0 0 0 0 0 2.5191 -6.0908 -3.7284 N 0 0 0 0 0 0 2.7053 -5.6740 -2.4608 C 0 0 0 0 0 0 1.6326 -5.2004 -1.6594 C 0 0 0 0 0 0 1.8873 -4.7524 -0.3392 C 0 0 0 0 0 0 3.1900 -4.7849 0.1910 C 0 0 0 0 0 0 4.2508 -5.2619 -0.5975 C 0 0 0 0 0 0 4.0040 -5.6995 -1.9120 C 0 0 0 0 0 0 -4.8754 -4.6311 1.1292 C 0 0 0 0 0 0 -4.8009 -3.2156 1.1594 O 0 0 0 0 0 0 -5.8911 -2.5147 1.4847 C 0 0 0 0 0 0 -6.9862 -2.9948 1.7783 O 0 0 0 0 0 0 -5.6388 -1.0112 1.4626 C 0 0 0 0 0 0 -6.9086 -0.1837 1.7439 C 0 0 0 0 0 0 -6.8113 1.2492 1.2290 C 0 0 0 0 0 0 -5.7840 1.6907 0.7189 O 0 0 0 0 0 0 -8.0465 2.1235 1.3789 C 0 0 0 0 0 0 3.1026 -12.6171 2.7618 H 0 0 0 0 0 0 2.3429 -13.8534 3.7752 H 0 0 0 0 0 0 1.9936 -13.7961 2.0410 H 0 0 0 0 0 0 0.4107 -11.8268 1.1819 H 0 0 0 0 0 0 1.5370 -10.6704 1.8553 H 0 0 0 0 0 0 -0.3324 -9.8842 3.4356 H 0 0 0 0 0 0 -1.4372 -10.9262 2.5557 H 0 0 0 0 0 0 -1.9830 -8.3537 2.7256 H 0 0 0 0 0 0 -3.7691 -6.8713 2.2008 H 0 0 0 0 0 0 -3.0568 -3.8046 -0.7246 H 0 0 0 0 0 0 -0.1389 -6.9220 -0.1384 H 0 0 0 0 0 0 -1.2002 -3.9852 -2.0016 H 0 0 0 0 0 0 -2.0059 -5.3207 -3.6366 H 0 0 0 0 0 0 -2.2482 -6.0963 -5.9650 H 0 0 0 0 0 0 -0.2496 -6.8701 -7.2346 H 0 0 0 0 0 0 1.9823 -6.8604 -6.1560 H 0 0 0 0 0 0 1.0827 -4.3815 0.2780 H 0 0 0 0 0 0 3.3736 -4.4441 1.2000 H 0 0 0 0 0 0 5.2543 -5.2908 -0.1996 H 0 0 0 0 0 0 4.8228 -6.0608 -2.5164 H 0 0 0 0 0 0 -5.2081 -4.9987 2.1013 H 0 0 0 0 0 0 -5.6174 -4.9442 0.3930 H 0 0 0 0 0 0 -4.8629 -0.7669 2.1879 H 0 0 0 0 0 0 -5.2373 -0.7646 0.4791 H 0 0 0 0 0 0 -7.7724 -0.6431 1.2626 H 0 0 0 0 0 0 -7.1150 -0.1678 2.8138 H 0 0 0 0 0 0 -8.3398 2.1880 2.4262 H 0 0 0 0 0 0 -7.8424 3.1299 1.0131 H 0 0 0 0 0 0 -8.8752 1.7079 0.8064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 2 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 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC03799479 > -39.3581 > 0.000111775 > 1 $$$$ ZINC03803631 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 -1.3571 2.4922 0.1808 C 0 0 0 0 0 0 -0.1845 1.6346 0.6758 C 0 0 0 0 0 0 0.4342 2.2501 1.9422 C 0 0 0 0 0 0 -0.6350 0.1743 0.8834 C 0 0 0 0 0 0 0.4784 -0.7063 1.2797 N 0 0 3 0 0 0 0.5443 -1.1203 2.6905 C 0 0 0 0 0 0 -0.2062 -2.4505 2.9023 C 0 0 2 0 0 0 -1.0221 -2.5219 2.1798 H 0 0 0 0 0 0 -0.7755 -2.5959 4.3345 C 0 0 2 0 0 0 -1.3853 -1.7140 4.5415 H 0 0 0 0 0 0 0.2971 -2.6683 5.4492 C 0 0 0 0 0 0 -0.2679 -3.0049 6.8208 C 0 0 0 0 0 0 -1.0621 -2.0635 7.5094 C 0 0 0 0 0 0 -1.5947 -2.3775 8.7748 C 0 0 0 0 0 0 -1.3337 -3.6323 9.3579 C 0 0 0 0 0 0 -0.5391 -4.5733 8.6754 C 0 0 0 0 0 0 -0.0064 -4.2608 7.4097 C 0 0 0 0 0 0 -1.6789 -3.7393 4.3935 N 0 0 0 0 0 0 -2.9807 -3.6958 3.9480 C 0 0 0 0 0 0 -3.5480 -2.7183 3.4625 O 0 0 0 0 0 0 -3.5310 -4.8989 4.1221 O 0 0 0 0 0 0 -4.8835 -5.1004 3.7417 C 0 0 0 0 0 0 -5.3400 -6.5302 3.9680 C 0 0 0 0 0 0 -4.5039 -7.6209 3.6663 C 0 0 0 0 0 0 -4.9920 -8.9230 3.8737 C 0 0 0 0 0 0 -6.2981 -9.0801 4.3683 C 0 0 0 0 0 0 -7.1081 -8.0415 4.6495 N 0 0 0 0 0 0 -6.6349 -6.7954 4.4498 C 0 0 0 0 0 0 0.7044 -3.5075 2.6765 O 0 0 0 0 0 0 1.6613 -1.2291 0.1310 S 0 0 0 0 0 0 2.0862 -2.5741 0.5456 O 0 0 0 0 0 0 1.1029 -0.9972 -1.2085 O 0 0 0 0 0 0 3.0263 -0.0939 0.3926 C 0 0 0 0 0 0 3.2294 0.9821 -0.4945 C 0 0 0 0 0 0 4.2978 1.8753 -0.2768 C 0 0 0 0 0 0 5.1628 1.6843 0.8200 C 0 0 0 0 0 0 4.9662 0.5981 1.6969 C 0 0 0 0 0 0 3.8975 -0.2955 1.4816 C 0 0 0 0 0 0 -2.1624 2.5299 0.9153 H 0 0 0 0 0 0 -1.0410 3.5165 -0.0194 H 0 0 0 0 0 0 -1.7718 2.0932 -0.7458 H 0 0 0 0 0 0 0.5676 1.6512 -0.1115 H 0 0 0 0 0 0 -0.2691 2.2370 2.7751 H 0 0 0 0 0 0 1.3305 1.7124 2.2514 H 0 0 0 0 0 0 0.7277 3.2862 1.7711 H 0 0 0 0 0 0 -1.4373 0.1223 1.6213 H 0 0 0 0 0 0 -1.0652 -0.2138 -0.0419 H 0 0 0 0 0 0 1.5807 -1.1922 3.0195 H 0 0 0 0 0 0 0.0948 -0.3380 3.3030 H 0 0 0 0 0 0 1.0521 -3.4140 5.1977 H 0 0 0 0 0 0 0.8306 -1.7201 5.5163 H 0 0 0 0 0 0 -1.2725 -1.0999 7.0687 H 0 0 0 0 0 0 -2.2061 -1.6562 9.2975 H 0 0 0 0 0 0 -1.7437 -3.8733 10.3281 H 0 0 0 0 0 0 -0.3389 -5.5361 9.1228 H 0 0 0 0 0 0 0.6010 -4.9914 6.8947 H 0 0 0 0 0 0 -1.3427 -4.6208 4.7456 H 0 0 0 0 0 0 -5.5233 -4.4214 4.3077 H 0 0 0 0 0 0 -5.0084 -4.8577 2.6853 H 0 0 0 0 0 0 -3.5062 -7.4637 3.2826 H 0 0 0 0 0 0 -4.3798 -9.7858 3.6576 H 0 0 0 0 0 0 -6.7045 -10.0662 4.5388 H 0 0 0 0 0 0 -7.3129 -5.9869 4.6809 H 0 0 0 0 0 0 1.1215 -3.3525 1.8281 H 0 0 0 0 0 0 2.5650 1.1155 -1.3360 H 0 0 0 0 0 0 4.4556 2.7033 -0.9532 H 0 0 0 0 0 0 5.9841 2.3679 0.9839 H 0 0 0 0 0 0 5.6377 0.4472 2.5302 H 0 0 0 0 0 0 3.7458 -1.1391 2.1386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 6 49 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 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 57 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 58 1 0 0 0 22 59 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 60 1 0 0 0 25 26 1 0 0 0 25 61 1 0 0 0 26 27 2 0 0 0 26 62 1 0 0 0 27 28 1 0 0 0 28 63 1 0 0 0 29 64 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 37 68 1 0 0 0 38 69 1 0 0 0 M END > ZINC03803631 > 7_R_29_9_6_8 > 9_S_18_7_11_10 > -55.9001 > 4.80068e-05 > 1 > 7_R_29_9_6_8 > 9_S_18_7_11_10 $$$$ ZINC03803638 3D Structure written by MMmdl. 70 72 0 0 1 0 999 V2000 -8.3158 5.1597 2.4208 C 0 0 0 0 0 0 -7.4661 4.2563 1.5156 C 0 0 0 0 0 0 -8.0487 2.8346 1.4918 C 0 0 0 0 0 0 -7.3422 4.8837 0.1053 C 0 0 0 0 0 0 -6.5637 4.0812 -0.8654 N 0 0 1 0 0 0 -5.1931 3.6436 -0.5277 C 0 0 0 0 0 0 -4.1502 4.4833 -1.2935 C 0 0 2 0 0 0 -4.3184 4.3972 -2.3674 H 0 0 0 0 0 0 -2.6860 4.0872 -1.0053 C 0 0 2 0 0 0 -2.5556 3.0510 -1.3240 H 0 0 0 0 0 0 -2.2852 4.1619 0.4915 C 0 0 0 0 0 0 -0.7851 4.1237 0.7452 C 0 0 0 0 0 0 -0.0486 2.9542 0.4604 C 0 0 0 0 0 0 1.3421 2.9221 0.6786 C 0 0 0 0 0 0 2.0023 4.0571 1.1869 C 0 0 0 0 0 0 1.2710 5.2252 1.4755 C 0 0 0 0 0 0 -0.1197 5.2591 1.2554 C 0 0 0 0 0 0 -1.8302 4.9426 -1.8207 N 0 0 0 0 0 0 -0.9396 4.5331 -2.7289 C 0 0 0 0 0 0 -0.7173 3.3478 -2.9720 O 0 0 0 0 0 0 -0.1612 5.6272 -3.3998 C 0 0 0 0 0 0 -0.7637 6.8704 -3.7065 C 0 0 0 0 0 0 -0.0211 7.8817 -4.3478 C 0 0 0 0 0 0 1.3249 7.6564 -4.6943 C 0 0 0 0 0 0 1.9271 6.4169 -4.4055 C 0 0 0 0 0 0 1.1844 5.4054 -3.7651 C 0 0 0 0 0 0 -4.3445 5.8379 -0.9353 O 0 0 0 0 0 0 -7.2816 3.6036 -2.3668 S 0 0 0 0 0 0 -8.1083 4.7308 -2.8202 O 0 0 0 0 0 0 -6.2069 3.0666 -3.2129 O 0 0 0 0 0 0 -8.3498 2.2451 -1.8968 C 0 0 0 0 0 0 -7.8014 0.9619 -1.7160 C 0 0 0 0 0 0 -8.6344 -0.1082 -1.3315 C 0 0 0 0 0 0 -10.0230 0.1024 -1.1302 C 0 0 0 0 0 0 -10.5560 1.3938 -1.3254 C 0 0 0 0 0 0 -9.7268 2.4658 -1.7106 C 0 0 0 0 0 0 -10.9081 -0.8815 -0.7510 O 0 0 0 0 0 0 -10.4123 -2.2011 -0.5773 C 0 0 0 0 0 0 -9.3345 5.2582 2.0440 H 0 0 0 0 0 0 -8.3749 4.7607 3.4341 H 0 0 0 0 0 0 -7.8898 6.1613 2.4906 H 0 0 0 0 0 0 -6.4834 4.2099 1.9827 H 0 0 0 0 0 0 -7.4174 2.1536 0.9220 H 0 0 0 0 0 0 -8.1291 2.4265 2.4996 H 0 0 0 0 0 0 -9.0456 2.8192 1.0519 H 0 0 0 0 0 0 -6.8890 5.8725 0.1818 H 0 0 0 0 0 0 -8.3421 5.0528 -0.2982 H 0 0 0 0 0 0 -5.0837 2.5922 -0.7974 H 0 0 0 0 0 0 -5.0124 3.7031 0.5416 H 0 0 0 0 0 0 -2.7422 3.3400 1.0425 H 0 0 0 0 0 0 -2.6836 5.0752 0.9351 H 0 0 0 0 0 0 -0.5426 2.0833 0.0542 H 0 0 0 0 0 0 1.9030 2.0282 0.4477 H 0 0 0 0 0 0 3.0699 4.0331 1.3502 H 0 0 0 0 0 0 1.7780 6.0978 1.8610 H 0 0 0 0 0 0 -0.6691 6.1637 1.4728 H 0 0 0 0 0 0 -1.9401 5.9340 -1.6775 H 0 0 0 0 0 0 -1.8005 7.0537 -3.4633 H 0 0 0 0 0 0 -0.4861 8.8291 -4.5795 H 0 0 0 0 0 0 1.8936 8.4311 -5.1878 H 0 0 0 0 0 0 2.9575 6.2388 -4.6769 H 0 0 0 0 0 0 1.6476 4.4527 -3.5478 H 0 0 0 0 0 0 -5.2455 6.0310 -1.1600 H 0 0 0 0 0 0 -6.7441 0.8081 -1.8748 H 0 0 0 0 0 0 -8.1842 -1.0801 -1.1993 H 0 0 0 0 0 0 -11.6134 1.5604 -1.1786 H 0 0 0 0 0 0 -10.1380 3.4535 -1.8598 H 0 0 0 0 0 0 -11.2334 -2.8590 -0.2928 H 0 0 0 0 0 0 -9.9833 -2.5910 -1.5014 H 0 0 0 0 0 0 -9.6651 -2.2452 0.2161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 27 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 50 1 0 0 0 11 51 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 57 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 58 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 24 60 1 0 0 0 25 26 1 0 0 0 25 61 1 0 0 0 26 62 1 0 0 0 27 63 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 38 70 1 0 0 0 M END > ZINC03803638 > 7_R_27_9_6_8 > 9_S_18_7_11_10 > -16.4993 > 5.07531e-05 > 1 > 5_S_28_6_4 > 7_R_27_9_6_8 > 9_S_18_7_11_10 $$$$ ZINC03804742 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 11.7032 9.0836 3.8725 C 0 0 0 0 0 0 10.3222 8.5023 4.1962 C 0 0 0 0 0 0 9.3333 8.6605 3.0350 C 0 0 0 0 0 0 7.7094 7.9647 3.4494 S 0 0 0 0 0 0 6.6842 8.3109 2.0612 C 0 0 0 0 0 0 5.1938 9.3683 0.7605 C 0 0 0 0 0 0 4.2829 10.2966 0.2642 C 0 0 0 0 0 0 3.9388 10.1709 -1.0920 C 0 0 0 0 0 0 4.4175 9.1001 -1.8625 C 0 0 0 0 0 0 5.2878 8.1152 -1.3407 C 0 0 0 0 0 0 5.7436 8.3134 -0.0180 C 0 0 0 0 0 0 6.7386 7.7467 0.8272 N 0 0 0 0 0 0 7.7647 6.8200 0.3013 C 0 0 0 0 0 0 8.5640 7.5088 -0.7965 C 0 0 0 0 0 0 8.8312 6.8402 -2.0080 C 0 0 0 0 0 0 9.2523 7.5742 -3.1344 C 0 0 0 0 0 0 9.4317 8.9715 -3.0543 C 0 0 0 0 0 0 9.3423 9.5934 -1.7950 C 0 0 0 0 0 0 8.9101 8.8718 -0.6722 C 0 0 0 0 0 0 9.6604 9.7724 -4.2664 C 0 0 0 0 0 0 10.8482 9.5598 -5.0017 C 0 0 0 0 0 0 11.1103 10.2783 -6.1823 C 0 0 0 0 0 0 10.1759 11.2197 -6.6449 C 0 0 0 0 0 0 8.9882 11.4344 -5.9217 C 0 0 0 0 0 0 8.7079 10.7263 -4.7325 C 0 0 0 0 0 0 7.4227 11.0241 -4.0546 C 0 0 0 0 0 0 6.0234 11.9681 -2.8113 N 0 0 0 0 0 0 5.3697 11.3665 -3.8173 N 0 0 0 0 0 0 6.2397 10.7287 -4.6130 N 0 0 0 0 0 0 5.6302 6.9808 -2.2347 C 0 0 0 0 0 0 5.7180 5.8109 -1.8601 O 0 0 0 0 0 0 5.7749 7.3707 -3.5093 O 0 0 0 0 0 0 6.1434 6.4451 -4.5133 C 0 0 0 0 0 0 6.5076 7.2250 -5.7795 C 0 0 0 0 0 0 12.3862 8.9552 4.7129 H 0 0 0 0 0 0 12.1480 8.5900 3.0076 H 0 0 0 0 0 0 11.6442 10.1506 3.6548 H 0 0 0 0 0 0 9.9254 8.9910 5.0870 H 0 0 0 0 0 0 10.4269 7.4454 4.4457 H 0 0 0 0 0 0 9.7222 8.1650 2.1453 H 0 0 0 0 0 0 9.2106 9.7145 2.7829 H 0 0 0 0 0 0 3.9203 11.1394 0.8333 H 0 0 0 0 0 0 3.3433 10.9294 -1.5876 H 0 0 0 0 0 0 4.1510 9.0777 -2.9146 H 0 0 0 0 0 0 7.2897 5.8992 -0.0293 H 0 0 0 0 0 0 8.4402 6.5326 1.1058 H 0 0 0 0 0 0 8.5960 5.7913 -2.1168 H 0 0 0 0 0 0 9.3503 7.0795 -4.0894 H 0 0 0 0 0 0 9.5018 10.6599 -1.7166 H 0 0 0 0 0 0 8.7410 9.4126 0.2445 H 0 0 0 0 0 0 11.5679 8.8355 -4.6501 H 0 0 0 0 0 0 12.0245 10.1066 -6.7313 H 0 0 0 0 0 0 10.3632 11.7775 -7.5505 H 0 0 0 0 0 0 8.2610 12.1536 -6.2706 H 0 0 0 0 0 0 6.9956 5.8487 -4.1849 H 0 0 0 0 0 0 5.3157 5.7621 -4.7068 H 0 0 0 0 0 0 6.8029 6.5551 -6.5861 H 0 0 0 0 0 0 5.6651 7.8240 -6.1268 H 0 0 0 0 0 0 7.3341 7.9117 -5.5907 H 0 0 0 0 0 0 7.3428 11.7780 -2.9475 N 0 5 0 0 0 0 5.7491 9.2843 2.0350 N 0 3 0 0 0 0 5.5687 9.8839 2.8256 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 61 2 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 6 61 1 0 0 0 7 8 2 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 44 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 19 2 0 0 0 14 15 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 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 26 29 2 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 28 29 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 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 61 62 1 0 0 0 M CHG 2 60 -1 61 1 M END > ZINC03804742 > -23.8691 > 0.000107674 > 1 $$$$ ZINC03805579 3D Structure written by MMmdl. 72 74 0 0 1 0 999 V2000 -10.9105 1.4077 -0.0021 C 0 0 0 0 0 0 -10.0601 2.0452 1.1085 C 0 0 0 0 0 0 -10.9669 2.6262 2.2028 C 0 0 0 0 0 0 -9.0463 1.0550 1.7278 C 0 0 0 0 0 0 -8.0663 0.5370 0.7516 N 0 0 2 0 0 0 -7.0092 1.4520 0.2830 C 0 0 0 0 0 0 -5.8343 1.4942 1.2763 C 0 0 2 0 0 0 -6.2247 1.5077 2.2946 H 0 0 0 0 0 0 -4.9092 2.7176 1.0636 C 0 0 2 0 0 0 -5.5316 3.6147 1.0856 H 0 0 0 0 0 0 -4.1564 2.7294 -0.2903 C 0 0 0 0 0 0 -3.0664 3.7873 -0.3756 C 0 0 0 0 0 0 -1.7059 3.4117 -0.3488 C 0 0 0 0 0 0 -0.6994 4.3945 -0.4146 C 0 0 0 0 0 0 -1.0480 5.7556 -0.5086 C 0 0 0 0 0 0 -2.4041 6.1338 -0.5382 C 0 0 0 0 0 0 -3.4116 5.1519 -0.4730 C 0 0 0 0 0 0 -3.9843 2.8496 2.1840 N 0 0 0 0 0 0 -4.3558 3.3259 3.4207 C 0 0 0 0 0 0 -5.4889 3.6696 3.7545 O 0 0 0 0 0 0 -3.2795 3.3544 4.2026 O 0 0 0 0 0 0 -3.4057 3.8242 5.5349 C 0 0 0 0 0 0 -2.0694 3.8670 6.2514 C 0 0 0 0 0 0 -1.9615 3.3941 7.5758 C 0 0 0 0 0 0 -0.7248 3.4491 8.2488 C 0 0 0 0 0 0 0.4069 3.9820 7.6013 C 0 0 0 0 0 0 0.3016 4.4617 6.2812 C 0 0 0 0 0 0 -0.9350 4.4068 5.6087 C 0 0 0 0 0 0 -5.0847 0.3120 1.0975 O 0 0 0 0 0 0 -8.3689 -0.9361 -0.0961 S 0 0 0 0 0 0 -9.5111 -1.6364 0.5041 O 0 0 0 0 0 0 -8.2518 -0.6883 -1.5377 O 0 0 0 0 0 0 -6.9546 -1.8127 0.3393 N 0 0 0 0 0 0 -6.6475 -2.4581 1.4810 C 0 0 0 0 0 0 -7.3472 -2.2337 2.6877 C 0 0 0 0 0 0 -6.9744 -2.9106 3.8647 C 0 0 0 0 0 0 -5.8961 -3.8148 3.8476 C 0 0 0 0 0 0 -5.1913 -4.0403 2.6504 C 0 0 0 0 0 0 -5.5649 -3.3636 1.4732 C 0 0 0 0 0 0 -11.4278 0.5158 0.3537 H 0 0 0 0 0 0 -11.6634 2.1032 -0.3732 H 0 0 0 0 0 0 -10.2989 1.1180 -0.8565 H 0 0 0 0 0 0 -9.5230 2.8870 0.6727 H 0 0 0 0 0 0 -10.3827 3.1276 2.9753 H 0 0 0 0 0 0 -11.6609 3.3604 1.7924 H 0 0 0 0 0 0 -11.5569 1.8462 2.6857 H 0 0 0 0 0 0 -9.5808 0.2212 2.1842 H 0 0 0 0 0 0 -8.5112 1.5402 2.5445 H 0 0 0 0 0 0 -7.4259 2.4499 0.1586 H 0 0 0 0 0 0 -6.6663 1.1522 -0.7086 H 0 0 0 0 0 0 -4.8604 2.8853 -1.1080 H 0 0 0 0 0 0 -3.7006 1.7563 -0.4765 H 0 0 0 0 0 0 -1.4269 2.3701 -0.2764 H 0 0 0 0 0 0 0.3410 4.1041 -0.3934 H 0 0 0 0 0 0 -0.2756 6.5094 -0.5588 H 0 0 0 0 0 0 -2.6719 7.1780 -0.6098 H 0 0 0 0 0 0 -4.4492 5.4524 -0.4921 H 0 0 0 0 0 0 -3.0165 2.5980 2.0632 H 0 0 0 0 0 0 -3.8317 4.8287 5.5335 H 0 0 0 0 0 0 -4.0953 3.1800 6.0822 H 0 0 0 0 0 0 -2.8267 2.9862 8.0782 H 0 0 0 0 0 0 -0.6445 3.0831 9.2622 H 0 0 0 0 0 0 1.3553 4.0241 8.1174 H 0 0 0 0 0 0 1.1684 4.8725 5.7841 H 0 0 0 0 0 0 -1.0146 4.7765 4.5962 H 0 0 0 0 0 0 -5.6959 -0.4123 1.1841 H 0 0 0 0 0 0 -6.4620 -2.1286 -0.4814 H 0 0 0 0 0 0 -8.1782 -1.5471 2.7289 H 0 0 0 0 0 0 -7.5184 -2.7351 4.7814 H 0 0 0 0 0 0 -5.6100 -4.3339 4.7514 H 0 0 0 0 0 0 -4.3613 -4.7318 2.6351 H 0 0 0 0 0 0 -5.0058 -3.5471 0.5670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 6 50 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 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 11 52 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 16 2 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 56 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 58 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 59 1 0 0 0 22 60 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 25 62 1 0 0 0 26 27 2 0 0 0 26 63 1 0 0 0 27 28 1 0 0 0 27 64 1 0 0 0 28 65 1 0 0 0 29 66 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 67 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 38 2 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 38 71 1 0 0 0 39 72 1 0 0 0 M END > ZINC03805579 > 7_R_29_9_6_8 > 9_S_18_7_11_10 > -62.0064 > 6.6193e-05 > 1 > 5_R_30_6_4 > 7_R_29_9_6_8 > 9_S_18_7_11_10 $$$$ ZINC03805582 3D Structure written by MMmdl. 65 66 0 0 1 0 999 V2000 0.4326 0.7967 9.9273 C 0 0 0 0 0 0 -0.8668 1.4844 10.3768 C 0 0 0 0 0 0 -0.6709 2.1250 11.7586 C 0 0 0 0 0 0 -1.3823 2.5410 9.3710 C 0 0 0 0 0 0 -1.8174 1.9684 8.0824 N 0 0 1 0 0 0 -0.7708 1.8079 7.0450 C 0 0 0 0 0 0 -1.2456 2.2439 5.6479 C 0 0 2 0 0 0 -2.0691 1.6096 5.3288 H 0 0 0 0 0 0 -0.1181 2.1567 4.5870 C 0 0 2 0 0 0 0.4198 1.2218 4.7583 H 0 0 0 0 0 0 0.9372 3.2890 4.6474 C 0 0 0 0 0 0 1.9240 3.2633 3.4896 C 0 0 0 0 0 0 2.8966 2.2440 3.4114 C 0 0 0 0 0 0 3.8026 2.2112 2.3337 C 0 0 0 0 0 0 3.7418 3.1982 1.3312 C 0 0 0 0 0 0 2.7749 4.2190 1.4073 C 0 0 0 0 0 0 1.8680 4.2526 2.4842 C 0 0 0 0 0 0 -0.6894 2.0371 3.2505 N 0 0 0 0 0 0 -1.2195 0.8650 2.7594 C 0 0 0 0 0 0 -1.3081 -0.2012 3.3679 O 0 0 0 0 0 0 -1.6240 1.0759 1.5097 O 0 0 0 0 0 0 -2.2142 0.0090 0.7852 C 0 0 0 0 0 0 -2.5158 0.3970 -0.6496 C 0 0 0 0 0 0 -3.7676 0.0848 -1.2196 C 0 0 0 0 0 0 -4.0422 0.4305 -2.5576 C 0 0 0 0 0 0 -3.0641 1.0853 -3.3313 C 0 0 0 0 0 0 -1.8106 1.3931 -2.7675 C 0 0 0 0 0 0 -1.5363 1.0473 -1.4297 C 0 0 0 0 0 0 -1.7071 3.5725 5.7734 O 0 0 0 0 0 0 -3.2810 1.0467 8.0320 S 0 0 0 0 0 0 -3.9838 1.2155 9.3086 O 0 0 0 0 0 0 -3.9441 1.2779 6.7443 O 0 0 0 0 0 0 -2.5978 -0.5160 8.0172 N 0 0 2 0 0 0 -2.6252 -1.2820 6.7690 C 0 0 0 0 0 0 1.2082 1.5239 9.6863 H 0 0 0 0 0 0 0.8211 0.1433 10.7088 H 0 0 0 0 0 0 0.2687 0.1696 9.0527 H 0 0 0 0 0 0 -1.6283 0.7128 10.4954 H 0 0 0 0 0 0 -1.5995 2.5672 12.1218 H 0 0 0 0 0 0 -0.3552 1.3865 12.4961 H 0 0 0 0 0 0 0.0837 2.9117 11.7307 H 0 0 0 0 0 0 -0.6341 3.3168 9.2057 H 0 0 0 0 0 0 -2.2394 3.0589 9.8053 H 0 0 0 0 0 0 -0.4624 0.7637 7.0058 H 0 0 0 0 0 0 0.1168 2.3757 7.3219 H 0 0 0 0 0 0 0.4467 4.2630 4.6535 H 0 0 0 0 0 0 1.4947 3.2340 5.5823 H 0 0 0 0 0 0 2.9487 1.4798 4.1733 H 0 0 0 0 0 0 4.5438 1.4274 2.2751 H 0 0 0 0 0 0 4.4370 3.1726 0.5045 H 0 0 0 0 0 0 2.7288 4.9773 0.6390 H 0 0 0 0 0 0 1.1299 5.0407 2.5322 H 0 0 0 0 0 0 -0.6919 2.8337 2.6338 H 0 0 0 0 0 0 -3.1333 -0.3022 1.2837 H 0 0 0 0 0 0 -1.5417 -0.8502 0.7782 H 0 0 0 0 0 0 -4.5213 -0.4183 -0.6310 H 0 0 0 0 0 0 -5.0034 0.1933 -2.9904 H 0 0 0 0 0 0 -3.2750 1.3509 -4.3573 H 0 0 0 0 0 0 -1.0592 1.8943 -3.3603 H 0 0 0 0 0 0 -0.5741 1.2835 -0.9980 H 0 0 0 0 0 0 -2.3999 3.5422 6.4210 H 0 0 0 0 0 0 -2.9333 -1.0337 8.8276 H 0 0 0 0 0 0 -3.6560 -1.4761 6.4698 H 0 0 0 0 0 0 -2.1390 -0.7277 5.9661 H 0 0 0 0 0 0 -2.1096 -2.2335 6.8951 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 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 6 45 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 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 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 54 1 0 0 0 22 55 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 M END > ZINC03805582 > 7_R_29_9_6_8 > 9_S_18_7_11_10 > -71.2805 > 0.000155876 > 1 > 5_S_30_6_4 > 7_R_29_9_6_8 > 9_S_18_7_11_10 > 33_S_30_34_62 $$$$ ZINC03805585 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 -4.5558 2.4393 7.2603 C 0 0 0 0 0 0 -3.4131 2.9321 8.0412 N 0 0 0 0 0 0 -3.5513 4.3453 8.4196 C 0 0 0 0 0 0 -2.7983 1.8928 9.2784 S 0 0 0 0 0 0 -3.9371 1.2081 9.9015 O 0 0 0 0 0 0 -1.8323 2.6678 10.0660 O 0 0 0 0 0 0 -1.9048 0.7711 8.3202 N 0 0 1 0 0 0 -2.5531 -0.4547 7.8123 C 0 0 0 0 0 0 -1.6081 -1.6412 7.7354 C 0 0 0 0 0 0 -1.2544 -2.1911 6.4845 C 0 0 0 0 0 0 -0.3566 -3.2747 6.4185 C 0 0 0 0 0 0 0.1898 -3.8116 7.5995 C 0 0 0 0 0 0 -0.1601 -3.2642 8.8483 C 0 0 0 0 0 0 -1.0566 -2.1794 8.9171 C 0 0 0 0 0 0 1.0542 -4.8508 7.5340 F 0 0 0 0 0 0 -0.6760 1.2280 7.6387 C 0 0 0 0 0 0 -0.9410 1.7233 6.2012 C 0 0 2 0 0 0 -1.8130 1.2214 5.7872 H 0 0 0 0 0 0 0.2654 1.4922 5.2582 C 0 0 2 0 0 0 0.5283 0.4332 5.3082 H 0 0 0 0 0 0 1.5367 2.2901 5.6383 C 0 0 0 0 0 0 2.6257 2.2417 4.5772 C 0 0 0 0 0 0 3.3501 1.0500 4.3624 C 0 0 0 0 0 0 4.3483 0.9980 3.3704 C 0 0 0 0 0 0 4.6277 2.1370 2.5909 C 0 0 0 0 0 0 3.9092 3.3290 2.8046 C 0 0 0 0 0 0 2.9104 3.3824 3.7961 C 0 0 0 0 0 0 -0.1145 1.7338 3.8699 N 0 0 0 0 0 0 -0.9266 0.8918 3.1443 C 0 0 0 0 0 0 -1.4746 -0.1277 3.5625 O 0 0 0 0 0 0 -1.0233 1.3649 1.9048 O 0 0 0 0 0 0 -1.7909 0.6510 0.9491 C 0 0 0 0 0 0 -1.7276 1.2911 -0.4247 C 0 0 0 0 0 0 -2.8986 1.4160 -1.2010 C 0 0 0 0 0 0 -2.8391 1.9942 -2.4845 C 0 0 0 0 0 0 -1.6074 2.4446 -2.9983 C 0 0 0 0 0 0 -0.4346 2.3149 -2.2293 C 0 0 0 0 0 0 -0.4943 1.7366 -0.9461 C 0 0 0 0 0 0 -1.2262 3.1043 6.2614 O 0 0 0 0 0 0 -5.4451 2.3829 7.8901 H 0 0 0 0 0 0 -4.7640 3.0962 6.4152 H 0 0 0 0 0 0 -4.3611 1.4457 6.8668 H 0 0 0 0 0 0 -2.6018 4.7340 8.7911 H 0 0 0 0 0 0 -3.8504 4.9562 7.5675 H 0 0 0 0 0 0 -4.2936 4.4521 9.2121 H 0 0 0 0 0 0 -3.3719 -0.7353 8.4758 H 0 0 0 0 0 0 -3.0068 -0.2796 6.8390 H 0 0 0 0 0 0 -1.6620 -1.7847 5.5693 H 0 0 0 0 0 0 -0.0838 -3.6957 5.4621 H 0 0 0 0 0 0 0.2643 -3.6773 9.7514 H 0 0 0 0 0 0 -1.3159 -1.7538 9.8764 H 0 0 0 0 0 0 0.0301 0.3981 7.6194 H 0 0 0 0 0 0 -0.1813 1.9967 8.2346 H 0 0 0 0 0 0 1.2840 3.3350 5.8216 H 0 0 0 0 0 0 1.9454 1.9175 6.5779 H 0 0 0 0 0 0 3.1409 0.1698 4.9534 H 0 0 0 0 0 0 4.8998 0.0833 3.2072 H 0 0 0 0 0 0 5.3942 2.0965 1.8305 H 0 0 0 0 0 0 4.1253 4.2037 2.2083 H 0 0 0 0 0 0 2.3655 4.3027 3.9521 H 0 0 0 0 0 0 0.2633 2.5326 3.3856 H 0 0 0 0 0 0 -2.8285 0.6006 1.2824 H 0 0 0 0 0 0 -1.4243 -0.3738 0.8725 H 0 0 0 0 0 0 -3.8459 1.0699 -0.8136 H 0 0 0 0 0 0 -3.7383 2.0912 -3.0757 H 0 0 0 0 0 0 -1.5617 2.8878 -3.9827 H 0 0 0 0 0 0 0.5113 2.6578 -2.6232 H 0 0 0 0 0 0 0.4073 1.6364 -0.3585 H 0 0 0 0 0 0 -1.9779 3.1991 6.8431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 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 16 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 28 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 39 69 1 0 0 0 M END > ZINC03805585 > 17_R_39_19_16_18 > 19_S_28_17_21_20 > -63.9588 > 6.47705e-05 > 1 > 7_S_4_16_8 > 17_R_39_19_16_18 > 19_S_28_17_21_20 $$$$ ZINC03805588 3D Structure written by MMmdl. 72 74 0 0 1 0 999 V2000 6.0928 2.5503 -4.2688 C 0 0 0 0 0 0 5.2063 3.1341 -3.1565 C 0 0 0 0 0 0 5.6545 4.5617 -2.8125 C 0 0 0 0 0 0 3.7053 3.1120 -3.5155 C 0 0 0 0 0 0 3.1920 1.7385 -3.6321 N 0 0 3 0 0 0 3.1556 1.1164 -4.9729 C 0 0 0 0 0 0 1.7212 0.7419 -5.3990 C 0 0 2 0 0 0 1.3315 -0.0091 -4.7107 H 0 0 0 0 0 0 1.6164 0.1815 -6.8380 C 0 0 2 0 0 0 2.2496 -0.7059 -6.9035 H 0 0 0 0 0 0 2.0894 1.1612 -7.9422 C 0 0 0 0 0 0 1.6359 0.7841 -9.3452 C 0 0 0 0 0 0 2.1846 -0.3475 -9.9850 C 0 0 0 0 0 0 1.7563 -0.7066 -11.2776 C 0 0 0 0 0 0 0.7799 0.0650 -11.9366 C 0 0 0 0 0 0 0.2318 1.1965 -11.3024 C 0 0 0 0 0 0 0.6587 1.5563 -10.0094 C 0 0 0 0 0 0 0.2498 -0.2653 -7.0918 N 0 0 0 0 0 0 -0.2680 -1.4486 -6.6184 C 0 0 0 0 0 0 0.3213 -2.2735 -5.9236 O 0 0 0 0 0 0 -1.5258 -1.5565 -7.0401 O 0 0 0 0 0 0 -2.2715 -2.7128 -6.6955 C 0 0 0 0 0 0 -3.6644 -2.6929 -7.2965 C 0 0 0 0 0 0 -4.7722 -3.1025 -6.5255 C 0 0 0 0 0 0 -6.0647 -3.1018 -7.0865 C 0 0 0 0 0 0 -6.2531 -2.6965 -8.4222 C 0 0 0 0 0 0 -5.1485 -2.2941 -9.1978 C 0 0 0 0 0 0 -3.8563 -2.2951 -8.6368 C 0 0 0 0 0 0 0.9277 1.9065 -5.2856 O 0 0 0 0 0 0 2.6108 0.8936 -2.2516 S 0 0 0 0 0 0 3.1744 1.4984 -1.0384 O 0 0 0 0 0 0 2.7018 -0.5440 -2.5326 O 0 0 0 0 0 0 0.9521 1.3599 -2.3636 N 0 0 0 0 0 0 0.5523 2.7288 -2.0161 C 0 0 0 0 0 0 -0.9441 2.6397 -1.7208 C 0 0 0 0 0 0 -1.1001 1.2397 -1.1399 C 0 0 0 0 0 0 -0.0712 0.4088 -1.9108 C 0 0 0 0 0 0 7.1488 2.6225 -4.0069 H 0 0 0 0 0 0 5.8800 1.4942 -4.4322 H 0 0 0 0 0 0 5.9471 3.0749 -5.2133 H 0 0 0 0 0 0 5.3533 2.5278 -2.2609 H 0 0 0 0 0 0 5.0732 4.9671 -1.9836 H 0 0 0 0 0 0 6.7029 4.5839 -2.5134 H 0 0 0 0 0 0 5.5364 5.2333 -3.6634 H 0 0 0 0 0 0 3.5077 3.6704 -4.4312 H 0 0 0 0 0 0 3.1475 3.6190 -2.7280 H 0 0 0 0 0 0 3.6138 1.7835 -5.7016 H 0 0 0 0 0 0 3.7692 0.2145 -4.9505 H 0 0 0 0 0 0 1.7276 2.1671 -7.7262 H 0 0 0 0 0 0 3.1772 1.2318 -7.9392 H 0 0 0 0 0 0 2.9297 -0.9493 -9.4846 H 0 0 0 0 0 0 2.1758 -1.5760 -11.7628 H 0 0 0 0 0 0 0.4516 -0.2114 -12.9281 H 0 0 0 0 0 0 -0.5169 1.7888 -11.8081 H 0 0 0 0 0 0 0.2301 2.4256 -9.5312 H 0 0 0 0 0 0 -0.3641 0.3124 -7.6429 H 0 0 0 0 0 0 -1.7521 -3.6048 -7.0489 H 0 0 0 0 0 0 -2.3429 -2.7878 -5.6094 H 0 0 0 0 0 0 -4.6330 -3.4173 -5.5013 H 0 0 0 0 0 0 -6.9116 -3.4136 -6.4923 H 0 0 0 0 0 0 -7.2442 -2.6964 -8.8526 H 0 0 0 0 0 0 -5.2910 -1.9856 -10.2234 H 0 0 0 0 0 0 -3.0094 -1.9880 -9.2341 H 0 0 0 0 0 0 0.8720 2.0599 -4.3483 H 0 0 0 0 0 0 0.7803 3.4274 -2.8211 H 0 0 0 0 0 0 1.0958 3.0470 -1.1244 H 0 0 0 0 0 0 -1.5114 2.7222 -2.6492 H 0 0 0 0 0 0 -1.2895 3.4216 -1.0436 H 0 0 0 0 0 0 -0.8444 1.2492 -0.0793 H 0 0 0 0 0 0 -2.1140 0.8499 -1.2365 H 0 0 0 0 0 0 0.3666 -0.3699 -1.2832 H 0 0 0 0 0 0 -0.5136 -0.0752 -2.7827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 6 48 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 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 56 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 57 1 0 0 0 22 58 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 28 63 1 0 0 0 29 64 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 37 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 36 70 1 0 0 0 37 71 1 0 0 0 37 72 1 0 0 0 M END > ZINC03805588 > 7_R_29_9_6_8 > 9_S_18_7_11_10 > -48.3199 > 8.62489e-05 > 1 > 7_R_29_9_6_8 > 9_S_18_7_11_10 $$$$ ZINC03805592 3D Structure written by MMmdl. 75 77 0 0 1 0 999 V2000 -3.1834 3.0823 10.2974 C 0 0 0 0 0 0 -3.2927 2.1465 9.0850 C 0 0 0 0 0 0 -3.7081 2.9369 7.8330 C 0 0 0 0 0 0 -1.9687 1.3773 8.8816 C 0 0 0 0 0 0 -1.9689 0.4874 7.6974 N 0 0 1 0 0 0 -0.6844 0.4057 6.9729 C 0 0 0 0 0 0 -0.8828 0.8493 5.5142 C 0 0 2 0 0 0 -1.6759 0.2597 5.0516 H 0 0 0 0 0 0 0.3875 0.7374 4.6447 C 0 0 2 0 0 0 0.7013 -0.3083 4.6608 H 0 0 0 0 0 0 1.5888 1.5809 5.1455 C 0 0 0 0 0 0 2.7211 1.7258 4.1383 C 0 0 0 0 0 0 3.4499 0.5910 3.7225 C 0 0 0 0 0 0 4.4891 0.7219 2.7814 C 0 0 0 0 0 0 4.8087 1.9882 2.2554 C 0 0 0 0 0 0 4.0866 3.1238 2.6696 C 0 0 0 0 0 0 3.0450 2.9935 3.6086 C 0 0 0 0 0 0 0.0304 1.0888 3.2751 N 0 0 0 0 0 0 0.1337 0.2295 2.2041 C 0 0 0 0 0 0 0.5194 -0.9380 2.2372 O 0 0 0 0 0 0 -0.2525 0.8788 1.1080 O 0 0 0 0 0 0 -0.2021 0.2114 -0.1422 C 0 0 0 0 0 0 -0.4887 1.1531 -1.2955 C 0 0 0 0 0 0 -1.4347 0.8022 -2.2809 C 0 0 0 0 0 0 -1.6879 1.6722 -3.3600 C 0 0 0 0 0 0 -0.9927 2.8934 -3.4591 C 0 0 0 0 0 0 -0.0431 3.2442 -2.4797 C 0 0 0 0 0 0 0.2099 2.3742 -1.4010 C 0 0 0 0 0 0 -1.3056 2.1967 5.5713 O 0 0 0 0 0 0 -2.9691 -0.9282 7.6441 S 0 0 0 0 0 0 -4.3270 -0.5839 8.0801 O 0 0 0 0 0 0 -2.7154 -1.6107 6.3690 O 0 0 0 0 0 0 -2.1996 -1.8195 8.9059 N 0 0 0 0 0 0 -1.4004 -3.0081 8.5503 C 0 0 0 0 0 0 -0.3959 -3.3641 9.6593 C 0 0 0 0 0 0 -1.0874 -3.4948 11.0203 C 0 0 0 0 0 0 -1.8244 -2.1904 11.3406 C 0 0 0 0 0 0 -2.8350 -1.8350 10.2376 C 0 0 0 0 0 0 -2.4177 3.8442 10.1475 H 0 0 0 0 0 0 -4.1279 3.5944 10.4846 H 0 0 0 0 0 0 -2.9299 2.5276 11.2014 H 0 0 0 0 0 0 -4.0900 1.4450 9.3222 H 0 0 0 0 0 0 -2.9386 3.6490 7.5334 H 0 0 0 0 0 0 -3.9040 2.2710 6.9919 H 0 0 0 0 0 0 -4.6265 3.4968 8.0114 H 0 0 0 0 0 0 -1.7262 0.7888 9.7664 H 0 0 0 0 0 0 -1.1736 2.1177 8.7886 H 0 0 0 0 0 0 -0.3225 -0.6225 6.9994 H 0 0 0 0 0 0 0.0868 1.0018 7.4596 H 0 0 0 0 0 0 1.2488 2.5791 5.4228 H 0 0 0 0 0 0 1.9988 1.1430 6.0553 H 0 0 0 0 0 0 3.2029 -0.3878 4.1079 H 0 0 0 0 0 0 5.0361 -0.1520 2.4585 H 0 0 0 0 0 0 5.6045 2.0872 1.5315 H 0 0 0 0 0 0 4.3292 4.0952 2.2641 H 0 0 0 0 0 0 2.4933 3.8709 3.9140 H 0 0 0 0 0 0 -0.3443 2.0068 3.0933 H 0 0 0 0 0 0 -0.9216 -0.6086 -0.1440 H 0 0 0 0 0 0 0.7871 -0.2246 -0.2913 H 0 0 0 0 0 0 -1.9697 -0.1338 -2.2099 H 0 0 0 0 0 0 -2.4155 1.4024 -4.1117 H 0 0 0 0 0 0 -1.1873 3.5606 -4.2864 H 0 0 0 0 0 0 0.4917 4.1799 -2.5549 H 0 0 0 0 0 0 0.9389 2.6423 -0.6492 H 0 0 0 0 0 0 -2.0299 2.2029 6.1854 H 0 0 0 0 0 0 -2.0794 -3.8407 8.3609 H 0 0 0 0 0 0 -0.8655 -2.8299 7.6171 H 0 0 0 0 0 0 0.3750 -2.5940 9.7118 H 0 0 0 0 0 0 0.1161 -4.2941 9.4093 H 0 0 0 0 0 0 -0.3547 -3.7160 11.7970 H 0 0 0 0 0 0 -1.7917 -4.3276 11.0030 H 0 0 0 0 0 0 -1.1043 -1.3783 11.4500 H 0 0 0 0 0 0 -2.3381 -2.2768 12.2988 H 0 0 0 0 0 0 -3.2826 -0.8621 10.4437 H 0 0 0 0 0 0 -3.6574 -2.5517 10.2218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 6 49 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 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 57 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 58 1 0 0 0 22 59 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 60 1 0 0 0 25 26 1 0 0 0 25 61 1 0 0 0 26 27 2 0 0 0 26 62 1 0 0 0 27 28 1 0 0 0 27 63 1 0 0 0 28 64 1 0 0 0 29 65 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 35 69 1 0 0 0 36 37 1 0 0 0 36 70 1 0 0 0 36 71 1 0 0 0 37 38 1 0 0 0 37 72 1 0 0 0 37 73 1 0 0 0 38 74 1 0 0 0 38 75 1 0 0 0 M END > ZINC03805592 > 7_R_29_9_6_8 > 9_S_18_7_11_10 > -50.8887 > 5.90822e-05 > 1 > 5_S_30_6_4 > 7_R_29_9_6_8 > 9_S_18_7_11_10 $$$$ ZINC03805940 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 5.7524 9.7247 -13.7029 C 0 0 0 0 0 0 4.9593 9.4285 -12.4481 C 0 0 0 0 0 0 5.7622 9.3471 -11.3089 N 0 0 0 0 0 0 6.7557 9.4823 -11.3753 H 0 0 0 0 0 0 5.2674 9.0950 -10.0885 C 0 0 0 0 0 0 5.9857 9.0368 -9.0918 O 0 0 0 0 0 0 3.7802 8.8944 -10.0272 C 0 0 0 0 0 0 3.1301 8.6122 -8.8046 C 0 0 0 0 0 0 1.7316 8.4713 -8.8063 C 0 0 0 0 0 0 1.0066 8.5584 -9.9886 C 0 0 0 0 0 0 1.6349 8.8243 -11.2183 C 0 0 0 0 0 0 3.0373 9.0008 -11.2390 C 0 0 0 0 0 0 3.6712 9.2737 -12.4644 N 0 0 0 0 0 0 -0.4595 8.3205 -9.7568 C 0 0 0 0 0 0 -0.5912 8.2883 -8.2162 C 0 0 0 0 0 0 0.8398 8.1649 -7.6243 C 0 0 2 0 0 0 1.0605 7.1192 -7.4093 H 0 0 0 0 0 0 1.0124 8.9660 -6.3981 N 0 0 0 0 0 0 1.2477 10.4019 -6.6253 C 0 0 0 0 0 0 2.6480 10.8034 -6.3885 C 0 0 0 0 0 0 3.8170 11.1029 -6.2029 C 0 0 0 0 0 0 0.6878 8.4783 -5.1625 C 0 0 0 0 0 0 0.0151 7.2393 -5.0044 C 0 0 0 0 0 0 -0.3237 6.7454 -3.7295 C 0 0 0 0 0 0 -0.0107 7.4779 -2.5679 C 0 0 0 0 0 0 0.6725 8.7054 -2.7058 C 0 0 0 0 0 0 1.0077 9.1967 -3.9826 C 0 0 0 0 0 0 -0.3664 6.9279 -1.2165 C 0 0 0 0 0 0 -0.4346 5.7179 -1.0141 O 0 0 0 0 0 0 -0.6680 7.8383 -0.2864 N 0 0 0 0 0 0 -1.0718 7.5121 1.0711 C 0 0 0 0 0 0 -1.0315 8.7309 1.9756 C 0 0 0 0 0 0 -2.1436 9.0526 2.7818 C 0 0 0 0 0 0 -2.1080 10.1840 3.6201 C 0 0 0 0 0 0 -0.9589 10.9981 3.6582 C 0 0 0 0 0 0 0.1583 10.6799 2.8592 C 0 0 0 0 0 0 0.1207 9.5467 2.0204 C 0 0 0 0 0 0 1.3464 11.5178 2.8989 C 0 0 0 0 0 0 2.2912 12.1842 2.9291 N 0 0 0 0 0 0 5.6132 8.9222 -14.4277 H 0 0 0 0 0 0 5.4007 10.6531 -14.1536 H 0 0 0 0 0 0 6.8196 9.8240 -13.5030 H 0 0 0 0 0 0 3.6887 8.5213 -7.8838 H 0 0 0 0 0 0 1.0570 8.8913 -12.1286 H 0 0 0 0 0 0 -1.0663 9.1072 -10.2060 H 0 0 0 0 0 0 -0.7419 7.3644 -10.1982 H 0 0 0 0 0 0 -1.2658 7.5081 -7.8650 H 0 0 0 0 0 0 -1.0268 9.2386 -7.9058 H 0 0 0 0 0 0 0.9921 10.6895 -7.6459 H 0 0 0 0 0 0 0.6049 10.9998 -5.9786 H 0 0 0 0 0 0 4.8475 11.3371 -6.0594 H 0 0 0 0 0 0 -0.2688 6.6352 -5.8505 H 0 0 0 0 0 0 -0.8309 5.7946 -3.6433 H 0 0 0 0 0 0 0.9611 9.2784 -1.8374 H 0 0 0 0 0 0 1.5347 10.1362 -4.0277 H 0 0 0 0 0 0 -0.6561 8.8084 -0.5552 H 0 0 0 0 0 0 -0.4096 6.7490 1.4856 H 0 0 0 0 0 0 -2.0746 7.0820 1.0501 H 0 0 0 0 0 0 -3.0305 8.4348 2.7610 H 0 0 0 0 0 0 -2.9626 10.4276 4.2352 H 0 0 0 0 0 0 -0.9362 11.8652 4.3037 H 0 0 0 0 0 0 0.9823 9.2990 1.4155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 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 43 1 0 0 0 9 16 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 11 44 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 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 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 3 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 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 62 1 0 0 0 38 39 3 0 0 0 M END > ZINC03805940 > 16_S_18_9_15_17 > -13.5048 > 0.000115919 > 1 > 16_S_18_9_15_17 $$$$ ZINC03812228 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 -6.9111 2.0723 -3.3893 C 0 0 0 0 0 0 -6.4643 2.0195 -1.9239 C 0 0 0 0 0 0 -4.9372 2.0821 -1.7717 C 0 0 0 0 0 0 -4.4872 2.0328 -0.3042 C 0 0 0 0 0 0 -2.9997 2.1144 -0.1583 C 0 0 0 0 0 0 -2.2286 1.0240 -0.1701 N 0 0 0 0 0 0 -0.9451 1.5286 -0.0198 C 0 0 0 0 0 0 0.3678 0.8862 0.1294 C 0 0 0 0 0 0 1.4239 1.6116 0.3498 N 0 0 0 0 0 0 1.3484 3.0116 0.4234 N 0 0 0 0 0 0 0.2256 3.7370 0.1400 C 0 0 0 0 0 0 0.2084 4.9542 -0.0299 O 0 0 0 0 0 0 -0.9760 2.8910 0.0219 C 0 0 0 0 0 0 -2.3168 3.2812 -0.0388 N 0 0 0 0 0 0 -2.8700 4.6340 0.0403 C 0 0 0 0 0 0 -3.1821 5.0302 1.4767 C 0 0 0 0 0 0 -4.5104 5.0169 1.9494 C 0 0 0 0 0 0 -4.7975 5.3778 3.2790 C 0 0 0 0 0 0 -3.7761 5.7911 4.1631 C 0 0 0 0 0 0 -2.4509 5.8208 3.6724 C 0 0 0 0 0 0 -2.1540 5.4441 2.3488 C 0 0 0 0 0 0 -4.0646 6.1614 5.5686 C 0 0 0 0 0 0 -3.2321 5.6230 6.5801 C 0 0 0 0 0 0 -3.4460 5.9079 7.9411 C 0 0 0 0 0 0 -4.5104 6.7424 8.3168 C 0 0 0 0 0 0 -5.3471 7.2843 7.3251 C 0 0 0 0 0 0 -5.1419 7.0133 5.9543 C 0 0 0 0 0 0 -6.0741 7.6433 4.9984 C 0 0 0 0 0 0 -7.8485 8.1399 4.0121 N 0 0 0 0 0 0 -6.8521 8.8949 3.5179 N 0 0 0 0 0 0 -5.7014 8.6052 4.1455 N 0 0 0 0 0 0 2.5706 3.6670 0.9086 C 0 0 0 0 0 0 2.3605 4.6136 2.0882 C 0 0 0 0 0 0 2.8810 5.9249 2.0541 C 0 0 0 0 0 0 2.6570 6.8044 3.1316 C 0 0 0 0 0 0 1.9149 6.3772 4.2495 C 0 0 0 0 0 0 1.4011 5.0673 4.2932 C 0 0 0 0 0 0 1.6270 4.1869 3.2178 C 0 0 0 0 0 0 -6.5846 2.9960 -3.8681 H 0 0 0 0 0 0 -6.5029 1.2362 -3.9578 H 0 0 0 0 0 0 -7.9979 2.0269 -3.4653 H 0 0 0 0 0 0 -6.8419 1.1050 -1.4644 H 0 0 0 0 0 0 -6.9212 2.8475 -1.3793 H 0 0 0 0 0 0 -4.5635 2.9964 -2.2340 H 0 0 0 0 0 0 -4.4779 1.2537 -2.3131 H 0 0 0 0 0 0 -4.8205 1.0992 0.1503 H 0 0 0 0 0 0 -4.9603 2.8233 0.2723 H 0 0 0 0 0 0 0.4449 -0.1985 0.0566 H 0 0 0 0 0 0 -2.1823 5.3526 -0.4019 H 0 0 0 0 0 0 -3.7734 4.6921 -0.5663 H 0 0 0 0 0 0 -5.3319 4.7529 1.3020 H 0 0 0 0 0 0 -5.8255 5.3674 3.6145 H 0 0 0 0 0 0 -1.6486 6.1532 4.3137 H 0 0 0 0 0 0 -1.1307 5.4974 2.0111 H 0 0 0 0 0 0 -2.4201 4.9673 6.3050 H 0 0 0 0 0 0 -2.7985 5.4821 8.6927 H 0 0 0 0 0 0 -4.6912 6.9686 9.3568 H 0 0 0 0 0 0 -6.1712 7.9279 7.5973 H 0 0 0 0 0 0 3.3148 2.9260 1.2037 H 0 0 0 0 0 0 3.0060 4.2195 0.0749 H 0 0 0 0 0 0 3.4330 6.2707 1.1924 H 0 0 0 0 0 0 3.0409 7.8134 3.0940 H 0 0 0 0 0 0 1.7301 7.0573 5.0685 H 0 0 0 0 0 0 0.8222 4.7420 5.1454 H 0 0 0 0 0 0 1.2169 3.1877 3.2521 H 0 0 0 0 0 0 -7.3781 7.3358 4.9775 N 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 48 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 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 53 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 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 28 31 2 0 0 0 28 66 1 0 0 0 29 30 2 0 0 0 29 66 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC03812228 > 56.4079 > 9.48051e-05 > 1 $$$$ ZINC03812228 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 -7.7819 3.0099 -2.5538 C 0 0 0 0 0 0 -6.8206 4.0124 -1.9055 C 0 0 0 0 0 0 -5.5627 3.3379 -1.3396 C 0 0 0 0 0 0 -4.6025 4.3448 -0.6868 C 0 0 0 0 0 0 -3.3600 3.7062 -0.1368 C 0 0 0 0 0 0 -2.1300 2.3078 1.0423 C 0 0 0 0 0 0 -1.6573 1.3551 2.0443 C 0 0 0 0 0 0 -0.3973 1.3681 2.3566 N 0 0 0 0 0 0 0.4934 2.2896 1.7828 N 0 0 0 0 0 0 0.1662 3.1956 0.8099 C 0 0 0 0 0 0 0.9631 3.9448 0.2480 O 0 0 0 0 0 0 -1.2950 3.2019 0.4703 C 0 0 0 0 0 0 -2.0718 4.1428 -0.1737 N 0 0 0 0 0 0 -1.6953 5.5377 -0.5075 C 0 0 0 0 0 0 -2.0613 6.2980 0.7564 C 0 0 0 0 0 0 -1.2541 6.1363 1.9025 C 0 0 0 0 0 0 -1.8474 6.1874 3.1753 C 0 0 0 0 0 0 -3.2275 6.4380 3.3025 C 0 0 0 0 0 0 -3.9550 6.8593 2.1723 C 0 0 0 0 0 0 -3.3648 6.8162 0.8968 C 0 0 0 0 0 0 -3.9051 6.1789 4.5759 C 0 0 0 0 0 0 -3.8484 7.1585 5.5912 C 0 0 0 0 0 0 -4.4582 6.9405 6.8399 C 0 0 0 0 0 0 -5.1297 5.7306 7.0836 C 0 0 0 0 0 0 -5.1876 4.7498 6.0758 C 0 0 0 0 0 0 -4.5851 4.9490 4.8140 C 0 0 0 0 0 0 -4.7182 3.8527 3.8195 C 0 0 0 0 0 0 -4.8163 1.8662 3.1439 N 0 0 0 0 0 0 -5.6901 2.6001 2.4417 N 0 0 0 0 0 0 -5.6073 3.8850 2.8160 N 0 0 0 0 0 0 1.8092 2.3389 2.4302 C 0 0 0 0 0 0 2.0930 3.6676 3.1190 C 0 0 0 0 0 0 3.1793 4.4711 2.7114 C 0 0 0 0 0 0 3.4199 5.7073 3.3422 C 0 0 0 0 0 0 2.5793 6.1433 4.3843 C 0 0 0 0 0 0 1.4970 5.3431 4.7967 C 0 0 0 0 0 0 1.2529 4.1088 4.1647 C 0 0 0 0 0 0 -7.3097 2.4850 -3.3846 H 0 0 0 0 0 0 -8.1185 2.2642 -1.8323 H 0 0 0 0 0 0 -8.6672 3.5154 -2.9409 H 0 0 0 0 0 0 -7.3419 4.5394 -1.1041 H 0 0 0 0 0 0 -6.5392 4.7684 -2.6396 H 0 0 0 0 0 0 -5.0449 2.8026 -2.1364 H 0 0 0 0 0 0 -5.8649 2.5905 -0.6039 H 0 0 0 0 0 0 -5.0973 4.8404 0.1496 H 0 0 0 0 0 0 -4.3103 5.1041 -1.4093 H 0 0 0 0 0 0 -2.3519 0.6565 2.5153 H 0 0 0 0 0 0 -0.6309 5.6089 -0.7289 H 0 0 0 0 0 0 -2.2462 5.8856 -1.3809 H 0 0 0 0 0 0 -0.2325 5.7959 1.8193 H 0 0 0 0 0 0 -1.2712 5.9124 4.0463 H 0 0 0 0 0 0 -5.0075 7.0857 2.2701 H 0 0 0 0 0 0 -3.9886 6.9897 0.0331 H 0 0 0 0 0 0 -3.3287 8.0871 5.4059 H 0 0 0 0 0 0 -4.4101 7.6988 7.6077 H 0 0 0 0 0 0 -5.6028 5.5511 8.0379 H 0 0 0 0 0 0 -5.7057 3.8184 6.2547 H 0 0 0 0 0 0 1.9108 1.5440 3.1712 H 0 0 0 0 0 0 2.5758 2.1447 1.6781 H 0 0 0 0 0 0 3.8247 4.1531 1.9051 H 0 0 0 0 0 0 4.2482 6.3240 3.0241 H 0 0 0 0 0 0 2.7640 7.0923 4.8671 H 0 0 0 0 0 0 0.8518 5.6776 5.5969 H 0 0 0 0 0 0 0.4159 3.5043 4.4865 H 0 0 0 0 0 0 -4.1385 2.6540 3.9923 N 0 5 0 0 0 0 -3.3941 2.6511 0.6916 N 0 3 0 0 0 0 -4.2268 2.4024 1.2463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 13 1 0 0 0 5 66 2 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 6 66 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 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 13 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 52 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 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 27 30 2 0 0 0 27 65 1 0 0 0 28 29 2 0 0 0 28 65 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 66 67 1 0 0 0 M CHG 2 65 -1 66 1 M END > ZINC03812228 > -8.1028 > 8.39947e-05 > 1 $$$$ ZINC03838297 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 0.2385 2.2215 -0.0434 C 0 0 0 0 0 0 0.2025 0.9566 0.6965 N 0 0 0 0 0 0 0.9575 -0.1218 0.0474 C 0 0 0 0 0 0 0.3732 1.0978 2.4038 S 0 0 0 0 0 0 1.8028 1.0742 2.7349 O 0 0 0 0 0 0 -0.5385 2.1385 2.8953 O 0 0 0 0 0 0 -0.2654 -0.4171 2.9021 N 0 0 0 0 0 0 -1.5475 -0.8190 2.9643 C 0 0 0 0 0 0 -2.5576 -0.2124 2.1858 C 0 0 0 0 0 0 -3.8934 -0.6412 2.2920 C 0 0 0 0 0 0 -4.2369 -1.6802 3.1810 C 0 0 0 0 0 0 -3.2282 -2.3039 3.9440 C 0 0 0 0 0 0 -1.8908 -1.8770 3.8325 C 0 0 0 0 0 0 -5.6949 -2.0837 3.3499 C 0 0 0 0 0 0 -6.4692 -1.1234 4.2014 C 0 0 0 0 0 0 -7.8009 -1.0917 4.3069 N 0 0 0 0 0 0 -4.8784 0.0142 4.9730 H 0 0 0 0 0 0 -8.0475 -0.0133 5.1638 C 0 0 0 0 0 0 -6.8801 0.5442 5.5557 C 0 0 0 0 0 0 -5.8721 -0.1716 4.9399 N 0 0 0 0 0 0 -6.7449 1.6085 6.3740 N 0 0 0 0 0 0 -7.8864 2.2272 6.8276 C 0 0 0 0 0 0 -7.7954 3.2161 7.5587 O 0 0 0 0 0 0 -9.1199 1.7121 6.4608 N 0 0 0 0 0 0 -9.3016 0.5958 5.6808 C 0 0 0 0 0 0 -10.4046 0.1035 5.4258 O 0 0 0 0 0 0 -10.3397 2.4573 6.8646 C 0 0 0 0 0 0 -11.2175 2.9757 5.7233 C 0 0 0 0 0 0 -12.6181 2.8125 5.7961 C 0 0 0 0 0 0 -13.4471 3.2915 4.7631 C 0 0 0 0 0 0 -12.8814 3.9427 3.6505 C 0 0 0 0 0 0 -11.4860 4.1139 3.5737 C 0 0 0 0 0 0 -10.6558 3.6351 4.6047 C 0 0 0 0 0 0 -9.3158 3.8082 4.5098 F 0 0 0 0 0 0 -5.3944 2.0781 6.7259 C 0 0 0 0 0 0 -4.6587 2.8082 5.6155 C 0 0 0 0 0 0 -3.5322 2.1504 4.8446 C 0 0 0 0 0 0 -3.2293 3.2526 5.8258 C 0 0 0 0 0 0 1.2340 2.6637 0.0142 H 0 0 0 0 0 0 -0.0268 2.0716 -1.0898 H 0 0 0 0 0 0 -0.4721 2.9282 0.3877 H 0 0 0 0 0 0 0.7521 -1.0764 0.5317 H 0 0 0 0 0 0 0.6815 -0.2131 -1.0030 H 0 0 0 0 0 0 2.0286 0.0726 0.1180 H 0 0 0 0 0 0 0.3770 -0.9016 3.5057 H 0 0 0 0 0 0 -2.3236 0.5973 1.5097 H 0 0 0 0 0 0 -4.6566 -0.1510 1.7038 H 0 0 0 0 0 0 -3.4762 -3.1019 4.6295 H 0 0 0 0 0 0 -1.1350 -2.3617 4.4334 H 0 0 0 0 0 0 -6.1704 -2.1445 2.3702 H 0 0 0 0 0 0 -5.7643 -3.0776 3.7929 H 0 0 0 0 0 0 -10.9344 1.7877 7.4880 H 0 0 0 0 0 0 -10.1415 3.3165 7.5057 H 0 0 0 0 0 0 -13.0638 2.3111 6.6429 H 0 0 0 0 0 0 -14.5177 3.1566 4.8240 H 0 0 0 0 0 0 -13.5156 4.3092 2.8567 H 0 0 0 0 0 0 -11.0459 4.6124 2.7230 H 0 0 0 0 0 0 -5.4219 2.7425 7.5913 H 0 0 0 0 0 0 -4.7955 1.2292 7.0580 H 0 0 0 0 0 0 -5.2803 3.5160 5.0688 H 0 0 0 0 0 0 -3.2151 1.1481 5.1246 H 0 0 0 0 0 0 -3.4342 2.3870 3.7864 H 0 0 0 0 0 0 -2.9355 4.2180 5.4178 H 0 0 0 0 0 0 -2.7403 2.9742 6.7574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 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 45 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 18 1 0 0 0 17 20 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 21 22 1 0 0 0 21 35 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 52 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 38 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC03838297 > 1.26035 > 5.84271e-05 > 1 $$$$ ZINC03838297 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -0.1964 2.8350 1.7903 C 0 0 0 0 0 0 -0.0551 1.3769 1.8593 N 0 0 0 0 0 0 0.9969 0.8617 0.9719 C 0 0 0 0 0 0 -0.1111 0.7091 3.4434 S 0 0 0 0 0 0 1.2280 0.7619 4.0374 O 0 0 0 0 0 0 -1.3099 1.2098 4.1352 O 0 0 0 0 0 0 -0.4182 -0.9343 3.0677 N 0 0 0 0 0 0 -1.6399 -1.4734 2.9768 C 0 0 0 0 0 0 -2.5613 -0.9719 2.0351 C 0 0 0 0 0 0 -3.8993 -1.4008 2.0593 C 0 0 0 0 0 0 -4.3237 -2.3195 3.0423 C 0 0 0 0 0 0 -3.3820 -2.8936 3.9220 C 0 0 0 0 0 0 -2.0380 -2.4771 3.8828 C 0 0 0 0 0 0 -5.8070 -2.5570 3.2543 C 0 0 0 0 0 0 -6.3875 -1.4380 4.0737 C 0 0 0 0 0 0 -7.6419 -1.3311 4.5563 N 0 0 0 0 0 0 -8.4063 -1.9939 4.4358 H 0 0 0 0 0 0 -7.7414 -0.1482 5.2342 C 0 0 0 0 0 0 -6.5574 0.4785 5.1752 C 0 0 0 0 0 0 -6.3672 1.7411 5.7791 N 0 0 0 0 0 0 -7.4151 2.3476 6.4252 C 0 0 0 0 0 0 -7.2484 3.4520 6.9445 O 0 0 0 0 0 0 -8.6427 1.7115 6.4614 N 0 0 0 0 0 0 -8.8982 0.4814 5.9254 C 0 0 0 0 0 0 -9.9710 -0.1157 5.9644 O 0 0 0 0 0 0 -9.8165 2.4726 6.9508 C 0 0 0 0 0 0 -10.8073 2.9378 5.8777 C 0 0 0 0 0 0 -12.1610 3.1004 6.2445 C 0 0 0 0 0 0 -13.1119 3.5427 5.3049 C 0 0 0 0 0 0 -12.7165 3.8335 3.9865 C 0 0 0 0 0 0 -11.3689 3.6818 3.6103 C 0 0 0 0 0 0 -10.4161 3.2391 4.5471 C 0 0 0 0 0 0 -9.1257 3.0979 4.1508 F 0 0 0 0 0 0 -5.0679 2.4113 5.6288 C 0 0 0 0 0 0 -4.9389 3.2489 4.3683 C 0 0 0 0 0 0 -4.2732 2.7052 3.1222 C 0 0 0 0 0 0 -3.5919 3.7781 3.9365 C 0 0 0 0 0 0 0.6734 3.3196 2.2367 H 0 0 0 0 0 0 -0.2983 3.1707 0.7581 H 0 0 0 0 0 0 -1.0824 3.1545 2.3394 H 0 0 0 0 0 0 0.9536 -0.2259 0.9141 H 0 0 0 0 0 0 0.8833 1.2539 -0.0389 H 0 0 0 0 0 0 1.9814 1.1421 1.3500 H 0 0 0 0 0 0 0.2667 -1.5106 3.5315 H 0 0 0 0 0 0 -2.2530 -0.2193 1.3217 H 0 0 0 0 0 0 -4.6047 -0.9683 1.3630 H 0 0 0 0 0 0 -3.6906 -3.6105 4.6705 H 0 0 0 0 0 0 -1.3374 -2.8823 4.5999 H 0 0 0 0 0 0 -6.3407 -2.5898 2.3030 H 0 0 0 0 0 0 -5.9900 -3.4933 3.7841 H 0 0 0 0 0 0 -10.3562 1.8411 7.6602 H 0 0 0 0 0 0 -9.5487 3.3515 7.5393 H 0 0 0 0 0 0 -12.4826 2.8859 7.2540 H 0 0 0 0 0 0 -14.1464 3.6614 5.5969 H 0 0 0 0 0 0 -13.4460 4.1748 3.2657 H 0 0 0 0 0 0 -11.0647 3.9080 2.5989 H 0 0 0 0 0 0 -4.8658 3.0585 6.4850 H 0 0 0 0 0 0 -4.2631 1.6752 5.6524 H 0 0 0 0 0 0 -5.7656 3.9426 4.2161 H 0 0 0 0 0 0 -3.8174 1.7175 3.1483 H 0 0 0 0 0 0 -4.6818 3.0012 2.1571 H 0 0 0 0 0 0 -3.5552 4.7813 3.5146 H 0 0 0 0 0 0 -2.7171 3.4902 4.5177 H 0 0 0 0 0 0 -5.7145 -0.3290 4.4583 N 0 3 0 0 0 0 -4.7399 -0.1593 4.2225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 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 44 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 64 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 64 1 0 0 0 20 21 1 0 0 0 20 34 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 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 37 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03838297 > -3.03275 > 8.48409e-05 > 1 $$$$ ZINC03839243 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -11.3778 14.4114 -4.9943 C 0 0 0 0 0 0 -10.2471 14.1251 -4.1843 O 0 0 0 0 0 0 -10.0250 14.8953 -3.0598 C 0 0 0 0 0 0 -10.7447 16.0893 -2.7945 C 0 0 0 0 0 0 -10.4727 16.8634 -1.6513 C 0 0 0 0 0 0 -9.4677 16.4567 -0.7536 C 0 0 0 0 0 0 -8.7444 15.2768 -1.0047 C 0 0 0 0 0 0 -9.0112 14.4920 -2.1504 C 0 0 0 0 0 0 -8.2298 13.2249 -2.3607 C 0 0 0 0 0 0 -8.7754 12.1485 -2.5937 O 0 0 0 0 0 0 -6.9010 13.3644 -2.2667 N 0 0 0 0 0 0 -5.9462 12.2753 -2.4279 C 0 0 1 0 0 0 -6.2589 11.6137 -3.2397 H 0 0 0 0 0 0 -4.5458 12.7837 -2.7331 C 0 0 0 0 0 0 -3.5871 11.7542 -2.0980 C 0 0 1 0 0 0 -3.3326 10.9972 -2.8414 H 0 0 0 0 0 0 -2.2788 12.4014 -1.5955 C 0 0 0 0 0 0 -2.0280 13.5770 -1.8422 O 0 0 0 0 0 0 -1.3866 11.6765 -0.9182 N 0 0 0 0 0 0 -1.4241 10.2893 -0.6567 C 0 0 0 0 0 0 -0.1918 9.6072 -0.7257 C 0 0 0 0 0 0 -0.1142 8.2310 -0.4496 C 0 0 0 0 0 0 -1.2698 7.5124 -0.0776 C 0 0 0 0 0 0 -2.4950 8.2039 0.0108 C 0 0 0 0 0 0 -2.5983 9.5839 -0.2797 C 0 0 0 0 0 0 -3.9448 10.2363 -0.1009 C 0 0 0 0 0 0 -4.6755 9.8663 0.8185 O 0 0 0 0 0 0 -4.3742 11.0982 -1.0471 N 0 0 0 0 0 0 -5.7905 11.4527 -1.1455 C 0 0 0 0 0 0 -1.2482 6.0718 0.2318 C 0 0 0 0 0 0 -0.1729 5.2592 0.2152 C 0 0 0 0 0 0 -0.1966 3.8215 0.5295 C 0 0 0 0 0 0 1.0021 3.0838 0.4885 C 0 0 0 0 0 0 0.9703 1.7118 0.7912 C 0 0 0 0 0 0 -0.2600 1.1238 1.1249 C 0 0 0 0 0 0 -1.4054 1.9359 1.1411 C 0 0 0 0 0 0 -1.3770 3.2505 0.8510 N 0 0 0 0 0 0 -11.4067 18.3416 -1.3829 S 0 0 0 0 0 0 -11.1029 18.9083 0.3132 C 0 0 0 0 0 0 -12.3013 14.3933 -4.4139 H 0 0 0 0 0 0 -11.2783 15.3781 -5.4894 H 0 0 0 0 0 0 -11.4628 13.6517 -5.7711 H 0 0 0 0 0 0 -11.5159 16.4415 -3.4614 H 0 0 0 0 0 0 -9.2411 17.0333 0.1292 H 0 0 0 0 0 0 -7.9891 14.9639 -0.2981 H 0 0 0 0 0 0 -6.5489 14.2950 -2.1084 H 0 0 0 0 0 0 -4.4223 13.7683 -2.2783 H 0 0 0 0 0 0 -4.3701 12.9020 -3.8030 H 0 0 0 0 0 0 -0.5268 12.1620 -0.7119 H 0 0 0 0 0 0 0.7112 10.1339 -0.9997 H 0 0 0 0 0 0 0.8465 7.7460 -0.5228 H 0 0 0 0 0 0 -3.3827 7.6657 0.3156 H 0 0 0 0 0 0 -6.0647 12.0311 -0.2611 H 0 0 0 0 0 0 -6.4291 10.5669 -1.1678 H 0 0 0 0 0 0 -2.2018 5.6363 0.4973 H 0 0 0 0 0 0 0.7943 5.6570 -0.0438 H 0 0 0 0 0 0 1.9364 3.5590 0.2294 H 0 0 0 0 0 0 1.8745 1.1213 0.7678 H 0 0 0 0 0 0 -0.3288 0.0731 1.3644 H 0 0 0 0 0 0 -2.3697 1.5198 1.3931 H 0 0 0 0 0 0 -11.3384 18.1202 1.0287 H 0 0 0 0 0 0 -10.0620 19.2055 0.4407 H 0 0 0 0 0 0 -11.7316 19.7708 0.5346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 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 46 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 47 1 0 0 0 14 48 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 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 52 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 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 38 39 1 0 0 0 39 61 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 M END > ZINC03839243 > 12_S_11_29_14_13 > 15_S_28_17_14_16 > -15.9152 > 6.82984e-05 > 1 > 12_S_11_29_14_13 > 15_S_28_17_14_16 $$$$ ZINC03839984 3D Structure written by MMmdl. 69 74 0 0 1 0 999 V2000 8.4655 6.0570 5.0401 C 0 0 0 0 0 0 7.7815 5.7711 3.6984 C 0 0 0 0 0 0 7.1890 7.0344 3.0582 C 0 0 0 0 0 0 6.4977 6.7326 1.7129 C 0 0 0 0 0 0 5.9491 7.9466 0.9628 C 0 0 0 0 0 0 5.5777 7.9302 -0.3440 C 0 0 0 0 0 0 5.0663 9.1835 -0.9484 C 0 0 0 0 0 0 4.7046 9.2379 -2.1230 O 0 0 0 0 0 0 5.0031 10.3311 -0.1419 N 0 0 0 0 0 0 5.3722 10.2472 1.0964 C 0 0 0 0 0 0 5.8482 9.1055 1.7121 N 0 0 0 0 0 0 6.1140 9.0581 2.6832 H 0 0 0 0 0 0 5.3276 11.4654 1.9979 C 0 0 0 0 0 0 6.7269 11.9821 2.3720 C 0 0 0 0 0 0 6.6601 13.1748 3.3062 C 0 0 0 0 0 0 6.4824 14.4785 2.7739 C 0 0 0 0 0 0 6.4112 15.6033 3.6273 C 0 0 0 0 0 0 6.5207 15.3841 5.0094 C 0 0 0 0 0 0 6.6917 14.1181 5.5303 C 0 0 0 0 0 0 6.7656 12.9846 4.7054 C 0 0 0 0 0 0 6.7655 14.1891 6.8834 O 0 0 0 0 0 0 6.6322 15.5501 7.2035 C 0 0 0 0 0 0 6.4820 16.2900 6.0191 O 0 0 0 0 0 0 5.6754 6.6792 -1.2183 C 0 0 0 0 0 0 4.6622 5.6052 -0.8643 C 0 0 0 0 0 0 3.2858 5.8373 -1.0531 C 0 0 0 0 0 0 2.3491 4.8369 -0.7272 C 0 0 0 0 0 0 2.7604 3.5905 -0.2000 C 0 0 0 0 0 0 4.1447 3.3745 -0.0165 C 0 0 0 0 0 0 5.0880 4.3622 -0.3552 C 0 0 0 0 0 0 1.7574 2.5655 0.1735 C 0 0 0 0 0 0 0.6300 2.9832 0.9223 C 0 0 0 0 0 0 -0.3603 2.0732 1.3353 C 0 0 0 0 0 0 -0.2358 0.7145 1.0056 C 0 0 0 0 0 0 0.8779 0.2828 0.2638 C 0 0 0 0 0 0 1.8774 1.1846 -0.1636 C 0 0 0 0 0 0 2.9968 0.6238 -0.9455 C 0 0 0 0 0 0 4.6642 -0.5302 -1.4506 N 0 0 0 0 0 0 4.2601 0.1473 -2.5391 N 0 0 0 0 0 0 3.1791 0.8869 -2.2450 N 0 0 0 0 0 0 8.8751 5.1410 5.4671 H 0 0 0 0 0 0 9.2873 6.7639 4.9231 H 0 0 0 0 0 0 7.7622 6.4723 5.7625 H 0 0 0 0 0 0 6.9935 5.0305 3.8461 H 0 0 0 0 0 0 8.5019 5.3158 3.0171 H 0 0 0 0 0 0 7.9857 7.7643 2.9060 H 0 0 0 0 0 0 6.4734 7.4735 3.7544 H 0 0 0 0 0 0 5.6763 6.0315 1.8704 H 0 0 0 0 0 0 7.2152 6.2241 1.0686 H 0 0 0 0 0 0 4.7651 12.2576 1.5008 H 0 0 0 0 0 0 4.7648 11.2180 2.8988 H 0 0 0 0 0 0 7.3167 11.1954 2.8441 H 0 0 0 0 0 0 7.2703 12.2665 1.4692 H 0 0 0 0 0 0 6.3965 14.6175 1.7055 H 0 0 0 0 0 0 6.2751 16.5990 3.2328 H 0 0 0 0 0 0 6.8971 12.0032 5.1358 H 0 0 0 0 0 0 7.5215 15.8890 7.7361 H 0 0 0 0 0 0 5.7556 15.6920 7.8365 H 0 0 0 0 0 0 6.6836 6.2729 -1.1436 H 0 0 0 0 0 0 5.5533 6.9186 -2.2749 H 0 0 0 0 0 0 2.9437 6.7777 -1.4592 H 0 0 0 0 0 0 1.2995 5.0243 -0.8951 H 0 0 0 0 0 0 4.4940 2.4252 0.3662 H 0 0 0 0 0 0 6.1376 4.1471 -0.2223 H 0 0 0 0 0 0 0.5304 4.0225 1.1958 H 0 0 0 0 0 0 -1.2087 2.4176 1.9074 H 0 0 0 0 0 0 -0.9847 0.0021 1.3170 H 0 0 0 0 0 0 0.9894 -0.7595 0.0020 H 0 0 0 0 0 0 3.8586 -0.2538 -0.4141 N 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 24 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 2 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 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 56 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 24 60 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 30 64 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 37 40 2 0 0 0 37 69 1 0 0 0 38 39 2 0 0 0 38 69 1 0 0 0 39 40 1 0 0 0 M CHG 1 69 -1 M END > ZINC03839984 > 36.411 > 7.65575e-05 > 1 $$$$ ZINC03842528 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -1.5798 16.3081 -4.0807 C 0 0 0 0 0 0 -2.1559 15.5323 -5.2744 C 0 0 0 0 0 0 -1.0503 14.8544 -6.0976 C 0 0 0 0 0 0 -3.2119 14.5305 -4.8291 C 0 0 0 0 0 0 -4.5485 14.6699 -5.2628 C 0 0 0 0 0 0 -5.5280 13.7377 -4.8660 C 0 0 0 0 0 0 -5.1775 12.6597 -4.0292 C 0 0 0 0 0 0 -3.8464 12.5240 -3.5865 C 0 0 0 0 0 0 -2.8671 13.4524 -3.9853 C 0 0 0 0 0 0 -6.1982 11.6150 -3.6300 C 0 0 0 0 0 0 -5.8624 10.3877 -4.2479 O 0 0 0 0 0 0 -6.3421 9.2187 -3.6050 C 0 0 0 0 0 0 -5.5327 8.0339 -4.1707 C 0 0 0 0 0 0 -4.1005 8.4008 -4.2931 N 0 0 0 0 0 0 -3.6500 8.7945 -5.5119 C 0 0 0 0 0 0 -4.2426 8.5887 -6.5745 O 0 0 0 0 0 0 -2.3911 9.5981 -5.5203 C 0 0 0 0 0 0 -2.0025 10.3409 -6.6519 C 0 0 0 0 0 0 -0.8179 11.0939 -6.5883 C 0 0 0 0 0 0 -0.0820 11.0735 -5.3950 C 0 0 0 0 0 0 -0.4600 10.3632 -4.3144 N 0 0 0 0 0 0 -1.6001 9.6284 -4.3606 C 0 0 0 0 0 0 -2.0522 8.8632 -3.2448 N 0 0 0 0 0 0 -3.3500 8.4470 -3.1517 C 0 0 0 0 0 0 -3.8419 8.1423 -2.0592 O 0 0 0 0 0 0 -1.1019 8.5955 -2.1435 C 0 0 0 0 0 0 -1.0813 7.1564 -1.6410 C 0 0 0 0 0 0 -0.7564 6.1082 -2.5273 C 0 0 0 0 0 0 -0.7391 4.7758 -2.0733 C 0 0 0 0 0 0 -1.0438 4.4823 -0.7278 C 0 0 0 0 0 0 -1.3678 5.5301 0.1585 C 0 0 0 0 0 0 -1.3842 6.8626 -0.2956 C 0 0 0 0 0 0 -1.0213 3.0482 -0.2304 C 0 0 0 0 0 0 0.2463 2.7216 0.5820 C 0 0 1 0 0 0 0.3554 3.4179 1.4137 H 0 0 0 0 0 0 0.2116 1.2961 1.1571 C 0 0 0 0 0 0 -0.7075 0.8957 1.8646 O 0 0 0 0 0 0 1.2599 0.5408 0.8179 N 0 0 0 0 0 0 2.1497 1.1166 0.0208 C 0 0 0 0 0 0 3.1591 0.5484 -0.3823 O 0 0 0 0 0 0 1.7537 2.7568 -0.4135 S 0 0 0 0 0 0 -1.0656 15.6489 -3.3810 H 0 0 0 0 0 0 -0.8655 17.0630 -4.4097 H 0 0 0 0 0 0 -2.3707 16.8206 -3.5321 H 0 0 0 0 0 0 -2.6422 16.2595 -5.9265 H 0 0 0 0 0 0 -1.4707 14.3352 -6.9595 H 0 0 0 0 0 0 -0.3334 15.5861 -6.4705 H 0 0 0 0 0 0 -0.4988 14.1236 -5.5065 H 0 0 0 0 0 0 -4.8295 15.4877 -5.9103 H 0 0 0 0 0 0 -6.5437 13.8435 -5.2181 H 0 0 0 0 0 0 -3.5737 11.6961 -2.9491 H 0 0 0 0 0 0 -1.8493 13.3274 -3.6453 H 0 0 0 0 0 0 -7.2073 11.9130 -3.9172 H 0 0 0 0 0 0 -6.1796 11.5320 -2.5420 H 0 0 0 0 0 0 -7.4117 9.0926 -3.7769 H 0 0 0 0 0 0 -6.1913 9.2843 -2.5263 H 0 0 0 0 0 0 -5.9654 7.7387 -5.1276 H 0 0 0 0 0 0 -5.6567 7.1562 -3.5338 H 0 0 0 0 0 0 -2.6017 10.3414 -7.5515 H 0 0 0 0 0 0 -0.4862 11.6812 -7.4320 H 0 0 0 0 0 0 0.8310 11.6430 -5.3026 H 0 0 0 0 0 0 -1.3429 9.2701 -1.3209 H 0 0 0 0 0 0 -0.0746 8.8273 -2.4235 H 0 0 0 0 0 0 -0.5161 6.3242 -3.5582 H 0 0 0 0 0 0 -0.4868 3.9827 -2.7622 H 0 0 0 0 0 0 -1.6091 5.3168 1.1899 H 0 0 0 0 0 0 -1.6441 7.6560 0.3902 H 0 0 0 0 0 0 -1.1186 2.3641 -1.0746 H 0 0 0 0 0 0 -1.9083 2.8895 0.3857 H 0 0 0 0 0 0 1.3628 -0.4074 1.1348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 53 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 55 1 0 0 0 12 56 1 0 0 0 13 14 1 0 0 0 13 57 1 0 0 0 13 58 1 0 0 0 14 24 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 59 1 0 0 0 19 20 1 0 0 0 19 60 1 0 0 0 20 21 2 0 0 0 20 61 1 0 0 0 21 22 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 27 1 0 0 0 26 62 1 0 0 0 26 63 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 64 1 0 0 0 29 30 1 0 0 0 29 65 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 66 1 0 0 0 32 67 1 0 0 0 33 34 1 0 0 0 33 68 1 0 0 0 33 69 1 0 0 0 34 35 1 0 0 0 34 41 1 0 0 0 34 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 38 70 1 0 0 0 39 40 2 0 0 0 39 41 1 0 0 0 M END > ZINC03842528 > 34_S_41_36_33_35 > -73.3638 > 8.29295e-05 > 1 > 34_S_41_36_33_35 $$$$ ZINC03846620 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 0.0078 5.8791 2.5219 C 0 0 0 0 0 0 -1.0059 5.2938 1.6248 N 0 0 0 0 0 0 -1.4977 3.9800 1.9324 C 0 0 0 0 0 0 -0.9878 3.2266 3.0216 C 0 0 0 0 0 0 -1.4846 1.9401 3.3008 C 0 0 0 0 0 0 -2.4937 1.3866 2.4952 C 0 0 0 0 0 0 -3.0028 2.1220 1.4104 C 0 0 0 0 0 0 -2.5092 3.4163 1.1254 C 0 0 0 0 0 0 -3.0187 4.2251 0.0109 C 0 0 0 0 0 0 -2.5178 5.4590 -0.2756 C 0 0 0 0 0 0 -1.3974 6.0029 0.5220 C 0 0 0 0 0 0 -0.8069 7.0394 0.2077 O 0 0 0 0 0 0 -3.1600 6.2498 -1.3706 C 0 0 0 0 0 0 -3.6622 5.7119 -2.3633 O 0 0 0 0 0 0 -3.3651 7.7653 -1.2247 C 0 0 0 0 0 0 -4.7908 8.1533 -0.7836 C 0 0 2 0 0 0 -5.4842 7.7257 -1.5105 H 0 0 0 0 0 0 -4.9442 9.6675 -0.8487 C 0 0 0 0 0 0 -4.6066 10.4819 0.2517 C 0 0 0 0 0 0 -4.7504 11.8806 0.1743 C 0 0 0 0 0 0 -5.2277 12.4996 -1.0058 C 0 0 0 0 0 0 -5.5549 11.6723 -2.1070 C 0 0 0 0 0 0 -5.4139 10.2730 -2.0302 C 0 0 0 0 0 0 -5.3668 13.8499 -1.0803 N 0 0 0 0 0 0 -5.5451 14.5599 -2.3445 C 0 0 0 0 0 0 -5.3481 14.7131 0.0982 C 0 0 0 0 0 0 -5.1524 7.5825 0.5165 N 0 0 0 0 0 0 -6.3151 7.6697 1.2023 C 0 0 0 0 0 0 -7.4459 8.2411 0.5742 C 0 0 0 0 0 0 -8.6355 8.4592 1.2847 C 0 0 0 0 0 0 -8.7081 8.1157 2.6418 C 0 0 0 0 0 0 -7.6050 7.5176 3.2825 C 0 0 0 0 0 0 -6.3980 7.2438 2.5707 C 0 0 0 0 0 0 -5.3514 6.5626 3.2803 C 0 0 0 0 0 0 -5.4916 6.2703 4.6523 C 0 0 0 0 0 0 -6.6721 6.5928 5.3384 C 0 0 0 0 0 0 -7.7331 7.1985 4.6495 C 0 0 0 0 0 0 -4.2308 6.1002 2.6939 N 0 0 0 0 0 0 -4.0429 3.6588 -0.6583 O 0 0 0 0 0 0 0.9422 5.3228 2.4462 H 0 0 0 0 0 0 0.2433 6.9266 2.3286 H 0 0 0 0 0 0 -0.3362 5.8471 3.5557 H 0 0 0 0 0 0 -0.2052 3.6062 3.6606 H 0 0 0 0 0 0 -1.0873 1.3749 4.1317 H 0 0 0 0 0 0 -2.8761 0.3979 2.7049 H 0 0 0 0 0 0 -3.7774 1.6810 0.7994 H 0 0 0 0 0 0 -2.6502 8.2157 -0.5421 H 0 0 0 0 0 0 -3.1605 8.2094 -2.1991 H 0 0 0 0 0 0 -4.2404 10.0345 1.1638 H 0 0 0 0 0 0 -4.4768 12.4661 1.0379 H 0 0 0 0 0 0 -5.9297 12.0950 -3.0260 H 0 0 0 0 0 0 -5.6721 9.6652 -2.8847 H 0 0 0 0 0 0 -6.5687 14.4473 -2.7038 H 0 0 0 0 0 0 -5.3371 15.6262 -2.2485 H 0 0 0 0 0 0 -4.8674 14.1710 -3.1058 H 0 0 0 0 0 0 -4.3261 14.8496 0.4541 H 0 0 0 0 0 0 -5.7675 15.6984 -0.1085 H 0 0 0 0 0 0 -5.9391 14.2786 0.9056 H 0 0 0 0 0 0 -4.3907 7.4161 1.1715 H 0 0 0 0 0 0 -7.4103 8.5522 -0.4585 H 0 0 0 0 0 0 -9.4824 8.9137 0.7922 H 0 0 0 0 0 0 -9.6203 8.3098 3.1875 H 0 0 0 0 0 0 -4.7009 5.7708 5.1933 H 0 0 0 0 0 0 -6.7716 6.3547 6.3872 H 0 0 0 0 0 0 -8.6478 7.4223 5.1796 H 0 0 0 0 0 0 -3.7126 5.4418 3.2597 H 0 0 0 0 0 0 -4.4492 5.6924 1.7912 H 0 0 0 0 0 0 -4.2369 4.2138 -1.4093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 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 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 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 27 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 38 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC03846620 > 16_R_27_18_15_17 > 69.1675 > 7.04553e-05 > 1 > 16_R_27_18_15_17 $$$$ ZINC03849762 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -2.0361 -7.5856 0.3793 C 0 0 0 0 0 0 -0.5870 -7.1825 0.1524 C 0 0 0 0 0 0 0.3901 -8.0989 -0.0043 C 0 0 0 0 0 0 1.7601 -7.7046 -0.2193 C 0 0 0 0 0 0 2.0594 -6.3977 -0.2611 C 0 0 0 0 0 0 1.0782 -5.3901 -0.1022 N 0 0 0 0 0 0 -0.2934 -5.7505 0.1095 C 0 0 0 0 0 0 -1.1963 -4.8256 0.2505 N 0 0 0 0 0 0 -0.8494 -3.4784 0.2050 C 0 0 0 0 0 0 0.4200 -3.0781 0.0201 C 0 0 0 0 0 0 1.4782 -4.0796 -0.1542 C 0 0 0 0 0 0 2.6499 -3.7389 -0.3341 O 0 0 0 0 0 0 0.7614 -1.6712 0.0091 C 0 0 0 0 0 0 -0.1884 -0.7349 0.2255 C 0 0 0 0 0 0 -1.5422 -1.1878 0.4510 C 0 0 0 0 0 0 -2.2389 0.6992 0.7174 H 0 0 0 0 0 0 -1.8647 -2.5236 0.3946 N 0 0 0 0 0 0 -3.2941 -2.9485 0.4877 C 0 0 0 0 0 0 -3.9282 -2.7761 1.8625 C 0 0 0 0 0 0 -5.3078 -2.5154 1.9874 C 0 0 0 0 0 0 -5.8486 -2.3572 3.2725 C 0 0 0 0 0 0 -5.0028 -2.4874 4.3874 C 0 0 0 0 0 0 -3.6876 -2.7545 4.2702 N 0 0 0 0 0 0 -3.1725 -2.9231 3.0443 C 0 0 0 0 0 0 0.1581 0.7027 0.2489 C 0 0 0 0 0 0 -0.6742 1.5914 0.4271 O 0 0 0 0 0 0 1.4532 1.0066 0.0654 N 0 0 0 0 0 0 1.9689 2.3727 0.0600 C 0 0 0 0 0 0 3.4905 2.3929 -0.1465 C 0 0 0 0 0 0 4.0366 3.8071 -0.1539 C 0 0 0 0 0 0 4.1637 4.5106 -1.3664 C 0 0 0 0 0 0 4.6609 5.8263 -1.3696 C 0 0 0 0 0 0 5.0382 6.4585 -0.1588 C 0 0 0 0 0 0 4.9133 5.7545 1.0614 C 0 0 0 0 0 0 4.4111 4.4288 1.0544 C 0 0 0 0 0 0 5.2942 6.4200 2.2082 O 0 0 0 0 0 0 5.2493 5.7272 3.4457 C 0 0 0 0 0 0 5.5301 7.7455 -0.0908 O 0 0 0 0 0 0 5.7030 8.4717 -1.2980 C 0 0 0 0 0 0 -2.6720 -7.2063 -0.4213 H 0 0 0 0 0 0 -2.1459 -8.6704 0.4054 H 0 0 0 0 0 0 -2.4020 -7.1923 1.3286 H 0 0 0 0 0 0 0.1513 -9.1529 0.0309 H 0 0 0 0 0 0 2.5337 -8.4513 -0.3441 H 0 0 0 0 0 0 3.0763 -6.0610 -0.4201 H 0 0 0 0 0 0 1.7966 -1.4131 -0.1662 H 0 0 0 0 0 0 -3.8607 -2.3662 -0.2397 H 0 0 0 0 0 0 -3.4450 -3.9834 0.1821 H 0 0 0 0 0 0 -5.9439 -2.4280 1.1178 H 0 0 0 0 0 0 -6.9010 -2.1517 3.4138 H 0 0 0 0 0 0 -5.3877 -2.3722 5.3901 H 0 0 0 0 0 0 -2.1175 -3.1517 3.0077 H 0 0 0 0 0 0 2.1257 0.2690 -0.0752 H 0 0 0 0 0 0 1.4788 2.9437 -0.7313 H 0 0 0 0 0 0 1.7158 2.8620 1.0029 H 0 0 0 0 0 0 3.9905 1.8280 0.6419 H 0 0 0 0 0 0 3.7542 1.9086 -1.0879 H 0 0 0 0 0 0 3.8814 4.0498 -2.3020 H 0 0 0 0 0 0 4.7437 6.3335 -2.3181 H 0 0 0 0 0 0 4.3040 3.8732 1.9726 H 0 0 0 0 0 0 4.2301 5.4359 3.7023 H 0 0 0 0 0 0 5.8886 4.8435 3.4319 H 0 0 0 0 0 0 5.6126 6.3836 4.2364 H 0 0 0 0 0 0 4.7531 8.6223 -1.8124 H 0 0 0 0 0 0 6.1121 9.4556 -1.0686 H 0 0 0 0 0 0 6.4042 7.9719 -1.9676 H 0 0 0 0 0 0 -2.5211 -0.2898 0.7185 N 0 3 0 0 0 0 -3.4334 -0.5382 1.0801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 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 46 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 17 1 0 0 0 15 67 2 0 0 0 16 67 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 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 51 1 0 0 0 23 24 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03849762 > 62.4371 > 4.94463e-05 > 1 $$$$ ZINC03850256 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.3597 -10.4470 -3.5706 C 0 0 0 0 0 0 -0.0375 -10.2319 -2.1025 C 0 0 0 0 0 0 0.9842 -10.8867 -1.1591 C 0 0 0 0 0 0 -0.2192 -8.7374 -1.7892 C 0 0 0 0 0 0 -0.7520 -8.6028 -0.4790 O 0 0 0 0 0 0 -0.9778 -7.3349 0.0098 C 0 0 0 0 0 0 -1.4962 -7.2396 1.3156 C 0 0 0 0 0 0 -1.7583 -5.9849 1.8991 C 0 0 0 0 0 0 -1.4954 -4.7953 1.1873 C 0 0 0 0 0 0 -0.9907 -4.8855 -0.1312 C 0 0 0 0 0 0 -0.7297 -6.1421 -0.7134 C 0 0 0 0 0 0 -1.7920 -3.4650 1.8203 C 0 0 0 0 0 0 -2.6998 -3.3551 2.6425 O 0 0 0 0 0 0 -0.9463 -2.4834 1.4715 N 0 0 0 0 0 0 -0.8996 -1.1359 1.8546 C 0 0 0 0 0 0 -1.9333 -0.4571 2.4282 C 0 0 0 0 0 0 -2.1461 0.9107 2.8040 C 0 0 0 0 0 0 -2.9031 1.4730 3.7944 C 0 0 0 0 0 0 -2.7121 2.8800 3.7069 C 0 0 0 0 0 0 -1.8503 3.0781 2.6671 C 0 0 0 0 0 0 -1.4966 1.8889 2.1096 O 0 0 0 0 0 0 0.4071 -0.5668 1.5366 C 0 0 0 0 0 0 1.1389 -1.0139 0.6522 O 0 0 0 0 0 0 0.8028 0.4301 2.3332 N 0 0 0 0 0 0 2.0679 1.1490 2.2177 C 0 0 0 0 0 0 2.0496 2.1545 1.0541 C 0 0 0 0 0 0 3.3377 2.9002 0.9300 C 0 0 0 0 0 0 4.2933 2.5089 0.0677 N 0 0 0 0 0 0 4.2206 1.7178 -0.5518 H 0 0 0 0 0 0 5.3528 3.3870 0.2123 C 0 0 0 0 0 0 6.6146 3.5092 -0.3952 C 0 0 0 0 0 0 7.4673 4.5558 0.0109 C 0 0 0 0 0 0 7.0530 5.4607 1.0119 C 0 0 0 0 0 0 5.7834 5.3273 1.6153 C 0 0 0 0 0 0 4.9129 4.2893 1.2255 C 0 0 0 0 0 0 3.6419 3.9641 1.6707 N 0 0 0 0 0 0 1.3168 -9.9757 -3.7968 H 0 0 0 0 0 0 0.4484 -11.5087 -3.8029 H 0 0 0 0 0 0 -0.3861 -10.0265 -4.2460 H 0 0 0 0 0 0 -1.0000 -10.7217 -1.9464 H 0 0 0 0 0 0 1.9698 -10.4317 -1.2617 H 0 0 0 0 0 0 0.6797 -10.7823 -0.1170 H 0 0 0 0 0 0 1.0848 -11.9528 -1.3636 H 0 0 0 0 0 0 -0.9072 -8.2917 -2.5096 H 0 0 0 0 0 0 0.7383 -8.2198 -1.8695 H 0 0 0 0 0 0 -1.6978 -8.1420 1.8743 H 0 0 0 0 0 0 -2.1630 -5.9358 2.9005 H 0 0 0 0 0 0 -0.8083 -3.9950 -0.7153 H 0 0 0 0 0 0 -0.3441 -6.1640 -1.7211 H 0 0 0 0 0 0 -0.1683 -2.7483 0.8820 H 0 0 0 0 0 0 -2.8338 -1.0182 2.6158 H 0 0 0 0 0 0 -3.5201 0.9339 4.4994 H 0 0 0 0 0 0 -3.1507 3.6499 4.3255 H 0 0 0 0 0 0 -1.4082 3.9540 2.2127 H 0 0 0 0 0 0 0.1323 0.7599 3.0139 H 0 0 0 0 0 0 2.2567 1.6761 3.1537 H 0 0 0 0 0 0 2.8877 0.4397 2.0901 H 0 0 0 0 0 0 1.8412 1.6475 0.1113 H 0 0 0 0 0 0 1.2463 2.8781 1.1990 H 0 0 0 0 0 0 6.9289 2.8157 -1.1598 H 0 0 0 0 0 0 8.4425 4.6673 -0.4445 H 0 0 0 0 0 0 7.7119 6.2614 1.3192 H 0 0 0 0 0 0 5.4614 6.0152 2.3809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 36 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 M END > ZINC03850256 > -19.6492 > 0.000110488 > 1 $$$$ ZINC03850256 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.4697 -10.4417 -0.5513 C 0 0 0 0 0 0 1.4525 -9.3214 -0.1794 C 0 0 0 0 0 0 2.6436 -9.2967 -1.1506 C 0 0 0 0 0 0 0.7435 -7.9583 -0.1189 C 0 0 0 0 0 0 1.6487 -6.9899 0.3943 O 0 0 0 0 0 0 1.2168 -5.6886 0.5197 C 0 0 0 0 0 0 2.1442 -4.7606 1.0301 C 0 0 0 0 0 0 1.7946 -3.4068 1.1933 C 0 0 0 0 0 0 0.5075 -2.9516 0.8358 C 0 0 0 0 0 0 -0.4346 -3.8828 0.3402 C 0 0 0 0 0 0 -0.0824 -5.2381 0.1790 C 0 0 0 0 0 0 0.1552 -1.5052 1.0253 C 0 0 0 0 0 0 0.6686 -0.8531 1.9377 O 0 0 0 0 0 0 -0.6878 -0.9906 0.1097 N 0 0 0 0 0 0 -1.0469 0.3597 -0.0230 C 0 0 0 0 0 0 -2.3386 0.6780 -0.2770 C 0 0 0 0 0 0 -3.0173 1.9183 -0.5247 C 0 0 0 0 0 0 -4.3491 2.2237 -0.5908 C 0 0 0 0 0 0 -4.4373 3.6181 -0.8569 C 0 0 0 0 0 0 -3.1512 4.0683 -0.9308 C 0 0 0 0 0 0 -2.2771 3.0468 -0.7225 O 0 0 0 0 0 0 0.0102 1.3609 0.0799 C 0 0 0 0 0 0 1.0643 1.3404 -0.5579 O 0 0 0 0 0 0 -0.1839 2.2172 1.0886 N 0 0 0 0 0 0 0.7850 3.2049 1.5632 C 0 0 0 0 0 0 1.6032 2.7234 2.7887 C 0 0 0 0 0 0 2.6235 1.6443 2.5306 C 0 0 0 0 0 0 3.3838 1.0297 3.4841 N 0 0 0 0 0 0 3.3244 1.2312 4.4735 H 0 0 0 0 0 0 4.1902 0.0591 2.8914 C 0 0 0 0 0 0 5.1049 -0.8403 3.4321 C 0 0 0 0 0 0 5.7438 -1.7146 2.5249 C 0 0 0 0 0 0 5.4660 -1.6728 1.1417 C 0 0 0 0 0 0 4.5389 -0.7528 0.6061 C 0 0 0 0 0 0 3.9195 0.1032 1.5105 C 0 0 0 0 0 0 0.0419 -10.2843 -1.5420 H 0 0 0 0 0 0 0.9637 -11.4140 -0.5542 H 0 0 0 0 0 0 -0.3537 -10.4976 0.1616 H 0 0 0 0 0 0 1.8372 -9.5398 0.8180 H 0 0 0 0 0 0 2.3228 -9.0760 -2.1690 H 0 0 0 0 0 0 3.3721 -8.5386 -0.8615 H 0 0 0 0 0 0 3.1610 -10.2564 -1.1648 H 0 0 0 0 0 0 -0.1275 -8.0260 0.5352 H 0 0 0 0 0 0 0.3985 -7.6728 -1.1142 H 0 0 0 0 0 0 3.1334 -5.0984 1.3028 H 0 0 0 0 0 0 2.5219 -2.7167 1.5958 H 0 0 0 0 0 0 -1.4401 -3.5782 0.0899 H 0 0 0 0 0 0 -0.8299 -5.9171 -0.2028 H 0 0 0 0 0 0 -1.0720 -1.6316 -0.5655 H 0 0 0 0 0 0 -3.0210 -0.1583 -0.3279 H 0 0 0 0 0 0 -5.1673 1.5283 -0.4679 H 0 0 0 0 0 0 -5.3292 4.2159 -0.9830 H 0 0 0 0 0 0 -2.7040 5.0349 -1.1168 H 0 0 0 0 0 0 -1.0867 2.1744 1.5413 H 0 0 0 0 0 0 1.4457 3.5339 0.7583 H 0 0 0 0 0 0 0.2127 4.0884 1.8489 H 0 0 0 0 0 0 2.1294 3.5810 3.2102 H 0 0 0 0 0 0 0.9208 2.3771 3.5663 H 0 0 0 0 0 0 5.3236 -0.8897 4.4897 H 0 0 0 0 0 0 6.4618 -2.4364 2.8957 H 0 0 0 0 0 0 5.9751 -2.3624 0.4789 H 0 0 0 0 0 0 4.3267 -0.7275 -0.4543 H 0 0 0 0 0 0 2.9680 1.0980 1.3310 N 0 3 0 0 0 0 2.4562 1.2953 0.4627 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 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 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 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 63 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03850256 > 6.94428 > 9.79612e-05 > 1 $$$$ ZINC03850351 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 3.6849 -6.3838 -2.5228 C 0 0 0 0 0 0 3.1937 -5.0646 -1.9636 C 0 0 0 0 0 0 2.3347 -4.2488 -2.7259 C 0 0 0 0 0 0 1.8833 -3.0211 -2.2060 C 0 0 0 0 0 0 2.2733 -2.5934 -0.9218 C 0 0 0 0 0 0 3.1463 -3.4123 -0.1638 C 0 0 0 0 0 0 3.6015 -4.6400 -0.6833 C 0 0 0 0 0 0 1.7728 -1.3862 -0.4892 O 0 0 0 0 0 0 1.9287 -1.0418 0.8807 C 0 0 0 0 0 0 1.0226 0.1668 1.1785 C 0 0 1 0 0 0 0.1846 0.1480 0.4811 H 0 0 0 0 0 0 0.4605 0.1431 2.6113 C 0 0 0 0 0 0 -0.5382 1.1877 2.8090 N 0 0 0 0 0 0 -0.3554 2.4564 3.3560 C 0 0 0 0 0 0 0.8509 3.0885 3.8871 C 0 0 0 0 0 0 1.9442 2.5255 3.9331 O 0 0 0 0 0 0 0.6519 4.3483 4.3171 N 0 0 0 0 0 0 1.4499 4.8295 4.6948 H 0 0 0 0 0 0 -0.5085 5.0547 4.2830 C 0 0 0 0 0 0 -0.5290 6.2050 4.7164 O 0 0 0 0 0 0 -1.6169 4.4425 3.7606 N 0 0 0 0 0 0 -1.5392 3.1091 3.2752 C 0 0 0 0 0 0 -2.5030 2.3148 2.6678 N 0 0 0 0 0 0 -1.8373 1.1872 2.4149 C 0 0 0 0 0 0 -2.4009 0.1067 1.7394 N 0 0 0 0 0 0 -3.1774 0.2548 0.5113 C 0 0 0 0 0 0 -2.6508 -0.6762 -0.5952 C 0 0 0 0 0 0 -2.6543 -2.1535 -0.1497 C 0 0 0 0 0 0 -1.9774 -2.2814 1.2273 C 0 0 0 0 0 0 -2.5426 -1.2617 2.2326 C 0 0 0 0 0 0 -1.9861 -3.0892 -1.1782 C 0 0 0 0 0 0 -2.6257 -3.0339 -2.5540 C 0 0 0 0 0 0 -3.8283 -3.7276 -2.8031 C 0 0 0 0 0 0 -4.4235 -3.6758 -4.0786 C 0 0 0 0 0 0 -3.8184 -2.9307 -5.1092 C 0 0 0 0 0 0 -2.6178 -2.2368 -4.8637 C 0 0 0 0 0 0 -2.0219 -2.2885 -3.5888 C 0 0 0 0 0 0 -2.8889 5.1625 3.6876 C 0 0 0 0 0 0 1.7326 1.3781 0.9807 O 0 0 0 0 0 0 4.6070 -6.2337 -3.0847 H 0 0 0 0 0 0 3.8816 -7.0981 -1.7229 H 0 0 0 0 0 0 2.9432 -6.8233 -3.1905 H 0 0 0 0 0 0 2.0185 -4.5574 -3.7119 H 0 0 0 0 0 0 1.2260 -2.4005 -2.7967 H 0 0 0 0 0 0 3.4872 -3.1177 0.8164 H 0 0 0 0 0 0 4.2684 -5.2529 -0.0944 H 0 0 0 0 0 0 2.9713 -0.8336 1.1259 H 0 0 0 0 0 0 1.6080 -1.8894 1.4887 H 0 0 0 0 0 0 0.0045 -0.8195 2.8227 H 0 0 0 0 0 0 1.2548 0.2355 3.3493 H 0 0 0 0 0 0 -4.2295 0.0512 0.7161 H 0 0 0 0 0 0 -3.1277 1.2908 0.1714 H 0 0 0 0 0 0 -1.6417 -0.3743 -0.8766 H 0 0 0 0 0 0 -3.2637 -0.5506 -1.4887 H 0 0 0 0 0 0 -3.6956 -2.4593 -0.0377 H 0 0 0 0 0 0 -0.9031 -2.1388 1.1178 H 0 0 0 0 0 0 -2.1126 -3.2917 1.6151 H 0 0 0 0 0 0 -2.0616 -1.3666 3.2050 H 0 0 0 0 0 0 -3.6005 -1.4638 2.4082 H 0 0 0 0 0 0 -0.9268 -2.8448 -1.2683 H 0 0 0 0 0 0 -2.0238 -4.1201 -0.8238 H 0 0 0 0 0 0 -4.2985 -4.2995 -2.0163 H 0 0 0 0 0 0 -5.3451 -4.2073 -4.2662 H 0 0 0 0 0 0 -4.2757 -2.8901 -6.0872 H 0 0 0 0 0 0 -2.1542 -1.6626 -5.6528 H 0 0 0 0 0 0 -1.1043 -1.7480 -3.4062 H 0 0 0 0 0 0 -3.1799 5.5291 4.6729 H 0 0 0 0 0 0 -2.7998 6.0200 3.0196 H 0 0 0 0 0 0 -3.7009 4.5364 3.3175 H 0 0 0 0 0 0 2.3888 1.4690 1.6580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 39 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 22 2 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 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 30 1 0 0 0 25 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 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC03850351 > 10_R_39_9_12_11 > -22.6228 > 5.55334e-05 > 1 > 10_R_39_9_12_11 $$$$ ZINC03850351 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 5.8311 -5.5682 -2.1519 C 0 0 0 0 0 0 4.8397 -4.5471 -1.6326 C 0 0 0 0 0 0 4.1005 -3.7558 -2.5333 C 0 0 0 0 0 0 3.1823 -2.8053 -2.0481 C 0 0 0 0 0 0 2.9879 -2.6298 -0.6636 C 0 0 0 0 0 0 3.7374 -3.4264 0.2380 C 0 0 0 0 0 0 4.6566 -4.3775 -0.2462 C 0 0 0 0 0 0 2.0690 -1.6779 -0.2801 O 0 0 0 0 0 0 1.7972 -1.5262 1.1050 C 0 0 0 0 0 0 0.7024 -0.4594 1.2218 C 0 0 1 0 0 0 -0.0796 -0.6725 0.4922 H 0 0 0 0 0 0 0.0769 -0.3935 2.6287 C 0 0 0 0 0 0 -0.7142 0.8414 2.7984 N 0 0 0 0 0 0 -0.3100 2.0296 3.3560 C 0 0 0 0 0 0 0.9568 2.4354 4.0390 C 0 0 0 0 0 0 1.8544 1.6453 4.3105 O 0 0 0 0 0 0 1.0121 3.7423 4.3531 N 0 0 0 0 0 0 1.8576 4.0541 4.8045 H 0 0 0 0 0 0 0.0669 4.6875 4.1357 C 0 0 0 0 0 0 0.2691 5.8449 4.4794 O 0 0 0 0 0 0 -1.0993 4.3033 3.5329 N 0 0 0 0 0 0 -1.2655 2.9535 3.1245 C 0 0 0 0 0 0 -1.9299 1.0528 2.2480 C 0 0 0 0 0 0 -2.6776 0.1738 1.5684 N 0 0 0 0 0 0 -3.2582 0.4826 0.2613 C 0 0 0 0 0 0 -2.9966 -0.6504 -0.7444 C 0 0 0 0 0 0 -3.4795 -2.0149 -0.2098 C 0 0 0 0 0 0 -2.8694 -2.2656 1.1818 C 0 0 0 0 0 0 -3.1465 -1.0912 2.1356 C 0 0 0 0 0 0 -3.1721 -3.1786 -1.1751 C 0 0 0 0 0 0 -3.7714 -2.9845 -2.5565 C 0 0 0 0 0 0 -5.1579 -3.1534 -2.7551 C 0 0 0 0 0 0 -5.7173 -2.9682 -4.0342 C 0 0 0 0 0 0 -4.8928 -2.6149 -5.1197 C 0 0 0 0 0 0 -3.5081 -2.4482 -4.9260 C 0 0 0 0 0 0 -2.9475 -2.6332 -3.6473 C 0 0 0 0 0 0 -2.1476 5.2984 3.2846 C 0 0 0 0 0 0 1.2754 0.7996 0.9109 O 0 0 0 0 0 0 6.8144 -5.1124 -2.2704 H 0 0 0 0 0 0 5.9232 -6.4089 -1.4635 H 0 0 0 0 0 0 5.5164 -5.9609 -3.1193 H 0 0 0 0 0 0 4.2347 -3.8735 -3.5992 H 0 0 0 0 0 0 2.6207 -2.2049 -2.7484 H 0 0 0 0 0 0 3.6319 -3.3296 1.3072 H 0 0 0 0 0 0 5.2230 -4.9765 0.4526 H 0 0 0 0 0 0 2.6893 -1.2352 1.6630 H 0 0 0 0 0 0 1.4324 -2.4719 1.5100 H 0 0 0 0 0 0 -0.5458 -1.2646 2.8195 H 0 0 0 0 0 0 0.8541 -0.4217 3.3908 H 0 0 0 0 0 0 -4.3335 0.6340 0.3715 H 0 0 0 0 0 0 -2.8468 1.4119 -0.1360 H 0 0 0 0 0 0 -1.9331 -0.7010 -0.9793 H 0 0 0 0 0 0 -3.5000 -0.4141 -1.6834 H 0 0 0 0 0 0 -4.5631 -1.9594 -0.0929 H 0 0 0 0 0 0 -1.7949 -2.4261 1.0897 H 0 0 0 0 0 0 -3.2781 -3.1840 1.6062 H 0 0 0 0 0 0 -2.7013 -1.2775 3.1135 H 0 0 0 0 0 0 -4.2212 -1.0161 2.3108 H 0 0 0 0 0 0 -2.0936 -3.3146 -1.2686 H 0 0 0 0 0 0 -3.5567 -4.1144 -0.7667 H 0 0 0 0 0 0 -5.7978 -3.4286 -1.9292 H 0 0 0 0 0 0 -6.7789 -3.1020 -4.1851 H 0 0 0 0 0 0 -5.3218 -2.4776 -6.1021 H 0 0 0 0 0 0 -2.8755 -2.1831 -5.7610 H 0 0 0 0 0 0 -1.8834 -2.5056 -3.5109 H 0 0 0 0 0 0 -2.3895 5.8429 4.2002 H 0 0 0 0 0 0 -1.8098 6.0303 2.5482 H 0 0 0 0 0 0 -3.0750 4.8598 2.9185 H 0 0 0 0 0 0 1.8288 0.6573 0.1502 H 0 0 0 0 0 0 -2.2735 2.3392 2.4328 N 0 3 0 0 0 0 -3.1298 2.7534 2.0931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 38 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 22 2 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 1 0 0 0 21 37 1 0 0 0 22 70 1 0 0 0 23 24 1 0 0 0 23 70 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 38 69 1 0 0 0 70 71 1 0 0 0 M CHG 1 70 1 M END > ZINC03850351 > 10_R_38_9_12_11 > -10.4351 > 8.08136e-05 > 1 > 10_R_38_9_12_11 $$$$ ZINC03850354 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -7.9331 1.5175 -5.1880 C 0 0 0 0 0 0 -6.4846 1.5700 -4.7492 C 0 0 0 0 0 0 -5.6079 0.5200 -5.0853 C 0 0 0 0 0 0 -4.2651 0.5601 -4.6644 C 0 0 0 0 0 0 -3.7824 1.6374 -3.8961 C 0 0 0 0 0 0 -4.6626 2.7011 -3.5788 C 0 0 0 0 0 0 -6.0063 2.6633 -3.9997 C 0 0 0 0 0 0 -2.4666 1.5788 -3.4974 O 0 0 0 0 0 0 -2.0437 2.4344 -2.4441 C 0 0 0 0 0 0 -0.7615 1.8455 -1.8303 C 0 0 2 0 0 0 -0.8148 0.7580 -1.8993 H 0 0 0 0 0 0 -0.5948 2.2329 -0.3499 C 0 0 0 0 0 0 0.5165 1.5180 0.2683 N 0 0 0 0 0 0 1.8286 1.9573 0.4359 C 0 0 0 0 0 0 2.4515 3.2279 0.0679 C 0 0 0 0 0 0 1.8383 4.1517 -0.4660 O 0 0 0 0 0 0 3.7625 3.2893 0.3662 N 0 0 0 0 0 0 4.2399 4.1436 0.1352 H 0 0 0 0 0 0 4.5230 2.3162 0.9330 C 0 0 0 0 0 0 5.7161 2.5262 1.1424 O 0 0 0 0 0 0 3.9153 1.1302 1.2496 N 0 0 0 0 0 0 2.5316 0.9397 0.9872 C 0 0 0 0 0 0 1.7256 -0.1756 1.1743 N 0 0 0 0 0 0 0.5403 0.2393 0.7250 C 0 0 0 0 0 0 -0.5794 -0.5885 0.6647 N 0 0 0 0 0 0 -1.8808 -0.3574 1.2896 C 0 0 0 0 0 0 -3.0257 -0.4975 0.2704 C 0 0 0 0 0 0 -3.0132 -1.8871 -0.3974 C 0 0 0 0 0 0 -1.5957 -2.1978 -0.9153 C 0 0 0 0 0 0 -0.5282 -1.9610 0.1680 C 0 0 0 0 0 0 -4.0590 -2.0170 -1.5245 C 0 0 0 0 0 0 -5.4763 -1.6988 -1.0799 C 0 0 0 0 0 0 -6.1852 -2.6083 -0.2676 C 0 0 0 0 0 0 -7.4996 -2.3133 0.1443 C 0 0 0 0 0 0 -8.1109 -1.1091 -0.2561 C 0 0 0 0 0 0 -7.4066 -0.1994 -1.0681 C 0 0 0 0 0 0 -6.0921 -0.4932 -1.4776 C 0 0 0 0 0 0 4.6906 0.0441 1.8505 C 0 0 0 0 0 0 0.3783 2.2835 -2.5509 O 0 0 0 0 0 0 -8.5131 0.9100 -4.4927 H 0 0 0 0 0 0 -8.3713 2.5153 -5.2217 H 0 0 0 0 0 0 -8.0194 1.0787 -6.1824 H 0 0 0 0 0 0 -5.9609 -0.3235 -5.6608 H 0 0 0 0 0 0 -3.5994 -0.2512 -4.9199 H 0 0 0 0 0 0 -4.3288 3.5578 -3.0141 H 0 0 0 0 0 0 -6.6676 3.4781 -3.7428 H 0 0 0 0 0 0 -2.8166 2.4587 -1.6741 H 0 0 0 0 0 0 -1.8957 3.4562 -2.7964 H 0 0 0 0 0 0 -1.5038 2.0135 0.2014 H 0 0 0 0 0 0 -0.4623 3.3068 -0.2352 H 0 0 0 0 0 0 -2.0167 -1.0811 2.0950 H 0 0 0 0 0 0 -1.9060 0.6183 1.7743 H 0 0 0 0 0 0 -2.9473 0.2739 -0.4943 H 0 0 0 0 0 0 -3.9782 -0.3308 0.7752 H 0 0 0 0 0 0 -3.2524 -2.6219 0.3726 H 0 0 0 0 0 0 -1.3709 -1.5750 -1.7822 H 0 0 0 0 0 0 -1.5421 -3.2307 -1.2611 H 0 0 0 0 0 0 0.4622 -2.1624 -0.2442 H 0 0 0 0 0 0 -0.6605 -2.6563 0.9982 H 0 0 0 0 0 0 -3.7914 -1.3601 -2.3536 H 0 0 0 0 0 0 -4.0456 -3.0296 -1.9296 H 0 0 0 0 0 0 -5.7226 -3.5344 0.0418 H 0 0 0 0 0 0 -8.0396 -3.0122 0.7662 H 0 0 0 0 0 0 -9.1197 -0.8844 0.0582 H 0 0 0 0 0 0 -7.8722 0.7241 -1.3803 H 0 0 0 0 0 0 -5.5608 0.2118 -2.0998 H 0 0 0 0 0 0 5.4547 -0.3043 1.1548 H 0 0 0 0 0 0 5.1892 0.3849 2.7589 H 0 0 0 0 0 0 4.0702 -0.8114 2.1182 H 0 0 0 0 0 0 0.4987 3.2125 -2.4090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 39 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 22 2 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 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 30 1 0 0 0 25 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 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC03850354 > 10_S_39_9_12_11 > -24.3852 > 8.02654e-05 > 1 > 10_S_39_9_12_11 $$$$ ZINC03850354 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -7.8332 1.3691 -5.1944 C 0 0 0 0 0 0 -6.3923 1.5330 -4.7568 C 0 0 0 0 0 0 -5.4392 0.5493 -5.0859 C 0 0 0 0 0 0 -4.1028 0.6934 -4.6673 C 0 0 0 0 0 0 -3.7049 1.8100 -3.9061 C 0 0 0 0 0 0 -4.6605 2.8087 -3.5995 C 0 0 0 0 0 0 -5.9976 2.6662 -4.0181 C 0 0 0 0 0 0 -2.3897 1.8660 -3.5068 O 0 0 0 0 0 0 -2.0910 2.5906 -2.3205 C 0 0 0 0 0 0 -0.9374 1.8419 -1.6440 C 0 0 2 0 0 0 -1.1391 0.7742 -1.7155 H 0 0 0 0 0 0 -0.7597 2.2194 -0.1635 C 0 0 0 0 0 0 0.4029 1.5188 0.4151 N 0 0 0 0 0 0 1.6751 2.0056 0.5907 C 0 0 0 0 0 0 2.2707 3.3598 0.3696 C 0 0 0 0 0 0 1.6063 4.3440 0.0654 O 0 0 0 0 0 0 3.6011 3.4081 0.5637 N 0 0 0 0 0 0 4.0382 4.3033 0.4103 H 0 0 0 0 0 0 4.4202 2.3996 0.9449 C 0 0 0 0 0 0 5.6202 2.6027 1.0770 O 0 0 0 0 0 0 3.8632 1.1718 1.1754 N 0 0 0 0 0 0 2.4705 0.9845 0.9713 C 0 0 0 0 0 0 0.4341 0.1992 0.7145 C 0 0 0 0 0 0 -0.5748 -0.6829 0.6503 N 0 0 0 0 0 0 -1.8662 -0.5037 1.3143 C 0 0 0 0 0 0 -3.0268 -0.6183 0.3110 C 0 0 0 0 0 0 -2.9776 -1.9496 -0.4702 C 0 0 0 0 0 0 -1.5692 -2.1675 -1.0612 C 0 0 0 0 0 0 -0.4577 -1.9820 -0.0128 C 0 0 0 0 0 0 -4.0566 -2.0396 -1.5725 C 0 0 0 0 0 0 -5.4527 -1.6779 -1.0972 C 0 0 0 0 0 0 -6.1683 -2.5620 -0.2627 C 0 0 0 0 0 0 -7.4628 -2.2254 0.1789 C 0 0 0 0 0 0 -8.0475 -1.0058 -0.2138 C 0 0 0 0 0 0 -7.3372 -0.1222 -1.0490 C 0 0 0 0 0 0 -6.0425 -0.4569 -1.4887 C 0 0 0 0 0 0 4.7182 0.0574 1.5974 C 0 0 0 0 0 0 0.2746 2.1048 -2.3263 O 0 0 0 0 0 0 -8.3713 0.7379 -4.4866 H 0 0 0 0 0 0 -8.3406 2.3327 -5.2501 H 0 0 0 0 0 0 -7.8884 0.9043 -6.1793 H 0 0 0 0 0 0 -5.7304 -0.3208 -5.6571 H 0 0 0 0 0 0 -3.3806 -0.0678 -4.9223 H 0 0 0 0 0 0 -4.3868 3.6956 -3.0484 H 0 0 0 0 0 0 -6.7187 3.4324 -3.7712 H 0 0 0 0 0 0 -2.9413 2.5892 -1.6359 H 0 0 0 0 0 0 -1.8388 3.6291 -2.5406 H 0 0 0 0 0 0 -1.6524 1.9905 0.4126 H 0 0 0 0 0 0 -0.6230 3.2946 -0.0611 H 0 0 0 0 0 0 -1.9757 -1.2788 2.0749 H 0 0 0 0 0 0 -1.9112 0.4408 1.8569 H 0 0 0 0 0 0 -3.0151 0.2168 -0.3877 H 0 0 0 0 0 0 -3.9700 -0.5369 0.8539 H 0 0 0 0 0 0 -3.1689 -2.7489 0.2476 H 0 0 0 0 0 0 -1.4057 -1.4796 -1.8909 H 0 0 0 0 0 0 -1.5021 -3.1688 -1.4896 H 0 0 0 0 0 0 0.5130 -2.0860 -0.4999 H 0 0 0 0 0 0 -0.5216 -2.7744 0.7352 H 0 0 0 0 0 0 -3.7941 -1.3817 -2.4024 H 0 0 0 0 0 0 -4.0834 -3.0474 -1.9895 H 0 0 0 0 0 0 -5.7299 -3.5021 0.0394 H 0 0 0 0 0 0 -8.0108 -2.9052 0.8154 H 0 0 0 0 0 0 -9.0428 -0.7509 0.1212 H 0 0 0 0 0 0 -7.7864 0.8109 -1.3576 H 0 0 0 0 0 0 -5.5105 0.2284 -2.1321 H 0 0 0 0 0 0 5.4112 -0.2135 0.7983 H 0 0 0 0 0 0 5.3157 0.3365 2.4682 H 0 0 0 0 0 0 4.1552 -0.8350 1.8678 H 0 0 0 0 0 0 0.0731 2.0768 -3.2551 H 0 0 0 0 0 0 1.6924 -0.1384 1.0464 N 0 3 0 0 0 0 1.9824 -1.0726 1.2979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 38 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 22 2 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 1 0 0 0 21 37 1 0 0 0 22 70 1 0 0 0 23 24 1 0 0 0 23 70 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 38 69 1 0 0 0 70 71 1 0 0 0 M CHG 1 70 1 M END > ZINC03850354 > 10_S_38_9_12_11 > -11.3025 > 5.53851e-05 > 1 > 10_S_38_9_12_11 $$$$ ZINC03850417 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -2.5895 -12.3646 -8.7872 C 0 0 0 0 0 0 -2.8956 -11.1013 -9.3585 O 0 0 0 0 0 0 -3.0321 -10.0218 -8.5138 C 0 0 0 0 0 0 -3.3275 -8.7802 -9.1072 C 0 0 0 0 0 0 -3.4840 -7.6233 -8.3204 C 0 0 0 0 0 0 -3.3476 -7.6818 -6.9181 C 0 0 0 0 0 0 -3.0525 -8.9275 -6.3188 C 0 0 0 0 0 0 -2.8952 -10.0856 -7.1059 C 0 0 0 0 0 0 -3.5266 -6.4436 -6.1394 C 0 0 0 0 0 0 -3.4855 -6.3275 -4.7968 C 0 0 0 0 0 0 -3.6761 -5.0324 -4.1671 C 0 0 0 0 0 0 -3.8644 -3.9729 -4.7660 O 0 0 0 0 0 0 -3.6586 -5.1318 -2.8259 N 0 0 0 0 0 0 -3.7143 -4.0592 -1.9278 C 0 0 0 0 0 0 -4.5980 -4.1215 -0.9005 C 0 0 0 0 0 0 -4.7958 -3.2035 0.2387 C 0 0 0 0 0 0 -3.7040 -2.6251 0.9445 C 0 0 0 0 0 0 -3.9202 -1.7349 2.0208 C 0 0 0 0 0 0 -5.2464 -1.4434 2.3718 C 0 0 0 0 0 0 -6.3108 -2.0030 1.6980 C 0 0 0 0 0 0 -6.1212 -2.8894 0.6262 C 0 0 0 0 0 0 -7.4743 -1.5569 2.2351 O 0 0 0 0 0 0 -7.1080 -0.6885 3.2771 C 0 0 0 0 0 0 -5.7066 -0.6289 3.3542 O 0 0 0 0 0 0 -2.7861 -2.9477 -2.1391 C 0 0 0 0 0 0 -1.5907 -3.0830 -2.3937 O 0 0 0 0 0 0 -3.3783 -1.7491 -2.0898 N 0 0 0 0 0 0 -2.7071 -0.4857 -2.3778 C 0 0 0 0 0 0 -2.5350 -0.2660 -3.8907 C 0 0 0 0 0 0 -1.7734 0.9819 -4.1966 C 0 0 0 0 0 0 -0.4623 0.9422 -4.4949 N 0 0 0 0 0 0 0.0864 0.0985 -4.5469 H 0 0 0 0 0 0 -0.0546 2.2474 -4.7046 C 0 0 0 0 0 0 1.1695 2.8499 -5.0437 C 0 0 0 0 0 0 1.2244 4.2522 -5.1772 C 0 0 0 0 0 0 0.0648 5.0305 -4.9712 C 0 0 0 0 0 0 -1.1588 4.4137 -4.6302 C 0 0 0 0 0 0 -1.2389 3.0130 -4.4918 C 0 0 0 0 0 0 -2.3120 2.1998 -4.1661 N 0 0 0 0 0 0 -2.5114 -13.1083 -9.5802 H 0 0 0 0 0 0 -1.6344 -12.3431 -8.2606 H 0 0 0 0 0 0 -3.3732 -12.6932 -8.1034 H 0 0 0 0 0 0 -3.4351 -8.7162 -10.1800 H 0 0 0 0 0 0 -3.7110 -6.6853 -8.8060 H 0 0 0 0 0 0 -2.9374 -9.0191 -5.2508 H 0 0 0 0 0 0 -2.6687 -11.0128 -6.6032 H 0 0 0 0 0 0 -3.7046 -5.5509 -6.7256 H 0 0 0 0 0 0 -3.3090 -7.1956 -4.1829 H 0 0 0 0 0 0 -3.5807 -6.0491 -2.4224 H 0 0 0 0 0 0 -5.2464 -4.9854 -0.8664 H 0 0 0 0 0 0 -2.6870 -2.8654 0.6689 H 0 0 0 0 0 0 -3.0945 -1.2927 2.5583 H 0 0 0 0 0 0 -6.9737 -3.3092 0.1128 H 0 0 0 0 0 0 -7.5060 0.3078 3.0806 H 0 0 0 0 0 0 -7.5111 -1.0578 4.2210 H 0 0 0 0 0 0 -4.3665 -1.7302 -1.8880 H 0 0 0 0 0 0 -1.7337 -0.4661 -1.8840 H 0 0 0 0 0 0 -3.2872 0.3324 -1.9496 H 0 0 0 0 0 0 -3.5107 -0.2038 -4.3743 H 0 0 0 0 0 0 -2.0223 -1.1145 -4.3462 H 0 0 0 0 0 0 2.0536 2.2514 -5.2003 H 0 0 0 0 0 0 2.1568 4.7350 -5.4383 H 0 0 0 0 0 0 0.1130 6.1057 -5.0753 H 0 0 0 0 0 0 -2.0487 5.0018 -4.4716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 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 53 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 39 2 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 M END > ZINC03850417 > -4.031 > 7.29759e-05 > 1 $$$$ ZINC03850818 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -4.2033 1.2554 10.3514 C 0 0 0 0 0 0 -3.2012 0.3170 9.7411 C 0 0 0 0 0 0 -2.1456 -0.3183 10.5603 C 0 0 0 0 0 0 -2.0419 -0.0994 11.9539 C 0 0 0 0 0 0 -1.0195 -0.7212 12.6973 C 0 0 0 0 0 0 -0.0935 -1.5649 12.0558 C 0 0 0 0 0 0 -0.1898 -1.7881 10.6690 C 0 0 0 0 0 0 -1.2135 -1.1684 9.9179 C 0 0 0 0 0 0 -1.3271 -1.3984 8.4353 C 0 0 0 0 0 0 -0.4883 -2.0717 7.8346 O 0 0 0 0 0 0 -2.3935 -0.8006 7.8399 N 0 0 0 0 0 0 -3.2716 0.0712 8.4728 N 0 0 0 0 0 0 -2.6387 -0.9787 6.4032 C 0 0 0 0 0 0 -3.8705 -1.8501 6.1255 C 0 0 0 0 0 0 -4.0925 -2.8362 6.8275 O 0 0 0 0 0 0 -4.6212 -1.4828 5.0690 N 0 0 0 0 0 0 -5.8164 -2.0589 4.5549 C 0 0 0 0 0 0 -6.2110 -1.6603 3.2569 C 0 0 0 0 0 0 -7.3889 -2.1694 2.6759 C 0 0 0 0 0 0 -8.1781 -3.0765 3.4055 C 0 0 0 0 0 0 -7.8141 -3.4887 4.7190 C 0 0 0 0 0 0 -6.6298 -2.9668 5.2801 C 0 0 0 0 0 0 -8.7397 -4.3745 5.2376 N 0 0 0 0 0 0 -9.6291 -4.4747 4.2518 C 0 0 0 0 0 0 -9.3629 -3.7532 3.1356 N 0 0 0 0 0 0 -10.1453 -3.6916 1.9119 C 0 0 0 0 0 0 -10.8283 -5.3651 4.3560 C 0 0 0 0 0 0 -10.5132 -6.8113 3.9362 C 0 0 0 0 0 0 -11.6952 -7.6683 3.9721 N 0 0 0 0 0 0 -12.6686 -7.6624 3.0555 C 0 0 0 0 0 0 -12.6735 -6.9008 2.0896 O 0 0 0 0 0 0 -13.7562 -8.6344 3.2780 C 0 0 0 0 0 0 -14.8846 -8.8887 2.5475 C 0 0 0 0 0 0 -15.5829 -9.9290 3.2226 C 0 0 0 0 0 0 -14.8295 -10.2364 4.3197 C 0 0 0 0 0 0 -13.7132 -9.4575 4.3695 O 0 0 0 0 0 0 -4.9042 1.6311 9.6049 H 0 0 0 0 0 0 -3.7060 2.1148 10.8007 H 0 0 0 0 0 0 -4.7847 0.7508 11.1231 H 0 0 0 0 0 0 -2.7413 0.5428 12.4679 H 0 0 0 0 0 0 -0.9460 -0.5516 13.7619 H 0 0 0 0 0 0 0.6903 -2.0433 12.6258 H 0 0 0 0 0 0 0.5212 -2.4385 10.1782 H 0 0 0 0 0 0 -2.7732 0.0064 5.9557 H 0 0 0 0 0 0 -1.7909 -1.4256 5.8820 H 0 0 0 0 0 0 -4.2690 -0.6906 4.5574 H 0 0 0 0 0 0 -5.6097 -0.9649 2.6875 H 0 0 0 0 0 0 -7.6849 -1.8692 1.6832 H 0 0 0 0 0 0 -6.3725 -3.2876 6.2778 H 0 0 0 0 0 0 -10.4258 -4.6962 1.5922 H 0 0 0 0 0 0 -11.0496 -3.1067 2.0823 H 0 0 0 0 0 0 -9.5690 -3.2259 1.1128 H 0 0 0 0 0 0 -11.1794 -5.3473 5.3882 H 0 0 0 0 0 0 -11.6392 -4.9515 3.7563 H 0 0 0 0 0 0 -10.0881 -6.8237 2.9308 H 0 0 0 0 0 0 -9.7522 -7.2278 4.5971 H 0 0 0 0 0 0 -11.7903 -8.3383 4.7216 H 0 0 0 0 0 0 -15.1622 -8.3785 1.6362 H 0 0 0 0 0 0 -16.5172 -10.3931 2.9408 H 0 0 0 0 0 0 -14.9355 -10.9469 5.1274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 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 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 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 25 1 0 0 0 20 21 2 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 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 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 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 M END > ZINC03850818 > 23.2751 > 8.1457e-05 > 1 $$$$ ZINC03850818 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -3.0920 -2.4529 11.7853 C 0 0 0 0 0 0 -3.3425 -1.6471 10.5422 C 0 0 0 0 0 0 -2.2249 -1.0567 9.7706 C 0 0 0 0 0 0 -0.8764 -1.1979 10.1721 C 0 0 0 0 0 0 0.1563 -0.6180 9.4095 C 0 0 0 0 0 0 -0.1482 0.1065 8.2418 C 0 0 0 0 0 0 -1.4879 0.2517 7.8337 C 0 0 0 0 0 0 -2.5275 -0.3274 8.5949 C 0 0 0 0 0 0 -3.9619 -0.1881 8.1716 C 0 0 0 0 0 0 -4.2765 0.3282 7.0943 O 0 0 0 0 0 0 -4.8752 -0.7395 9.0130 N 0 0 0 0 0 0 -4.5636 -1.4699 10.1494 N 0 0 0 0 0 0 -6.3098 -0.4765 8.8221 C 0 0 0 0 0 0 -6.9648 -1.4626 7.8469 C 0 0 0 0 0 0 -7.9212 -2.1453 8.2049 O 0 0 0 0 0 0 -6.4335 -1.5016 6.6113 N 0 0 0 0 0 0 -6.7823 -2.2904 5.4805 C 0 0 0 0 0 0 -6.1156 -1.9851 4.2701 C 0 0 0 0 0 0 -6.3709 -2.6953 3.0767 C 0 0 0 0 0 0 -7.3102 -3.7185 3.1446 C 0 0 0 0 0 0 -7.9741 -4.0367 4.3441 C 0 0 0 0 0 0 -7.7331 -3.3452 5.5266 C 0 0 0 0 0 0 -8.7227 -5.4524 2.7410 C 0 0 0 0 0 0 -7.8073 -4.6036 2.1853 N 0 0 0 0 0 0 -7.3043 -4.4952 0.8089 C 0 0 0 0 0 0 -9.4869 -6.5343 2.0256 C 0 0 0 0 0 0 -10.0233 -7.6744 2.9251 C 0 0 0 0 0 0 -11.3507 -7.4190 3.4874 N 0 0 0 0 0 0 -11.6166 -6.8643 4.6737 C 0 0 0 0 0 0 -10.7335 -6.3840 5.3872 O 0 0 0 0 0 0 -13.0373 -6.8395 5.0649 C 0 0 0 0 0 0 -13.6424 -6.3741 6.2001 C 0 0 0 0 0 0 -15.0378 -6.6036 6.0402 C 0 0 0 0 0 0 -15.1852 -7.1930 4.8169 C 0 0 0 0 0 0 -13.9757 -7.3431 4.2081 O 0 0 0 0 0 0 -4.0239 -2.8127 12.2236 H 0 0 0 0 0 0 -2.5845 -1.8527 12.5408 H 0 0 0 0 0 0 -2.4732 -3.3232 11.5662 H 0 0 0 0 0 0 -0.6165 -1.7464 11.0658 H 0 0 0 0 0 0 1.1851 -0.7265 9.7232 H 0 0 0 0 0 0 0.6467 0.5537 7.6612 H 0 0 0 0 0 0 -1.7158 0.8130 6.9382 H 0 0 0 0 0 0 -6.8286 -0.5401 9.7806 H 0 0 0 0 0 0 -6.4785 0.5431 8.4702 H 0 0 0 0 0 0 -5.6691 -0.8403 6.4945 H 0 0 0 0 0 0 -5.3885 -1.1816 4.2441 H 0 0 0 0 0 0 -5.8595 -2.4514 2.1566 H 0 0 0 0 0 0 -8.2570 -3.6130 6.4339 H 0 0 0 0 0 0 -6.2464 -4.7615 0.7849 H 0 0 0 0 0 0 -7.8554 -5.1690 0.1526 H 0 0 0 0 0 0 -7.4377 -3.4744 0.4472 H 0 0 0 0 0 0 -10.2940 -6.0828 1.4473 H 0 0 0 0 0 0 -8.8100 -6.9797 1.2957 H 0 0 0 0 0 0 -10.1374 -8.5665 2.3078 H 0 0 0 0 0 0 -9.3015 -7.9476 3.6978 H 0 0 0 0 0 0 -12.1596 -7.7866 3.0008 H 0 0 0 0 0 0 -13.1359 -5.9263 7.0433 H 0 0 0 0 0 0 -15.8340 -6.3696 6.7333 H 0 0 0 0 0 0 -16.0379 -7.5520 4.2566 H 0 0 0 0 0 0 -8.8305 -5.0962 4.0507 N 0 3 0 0 0 0 -9.4869 -5.5586 4.6954 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 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 39 1 0 0 0 5 6 1 0 0 0 5 40 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 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 13 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 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 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 60 2 0 0 0 24 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 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03850818 > 31.5232 > 0.000119088 > 1 $$$$ ZINC03850924 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -1.8970 -10.3580 -9.2417 C 0 0 0 0 0 0 -3.4084 -10.2422 -8.9865 C 0 0 0 0 0 0 -4.0512 -11.6333 -8.8817 C 0 0 0 0 0 0 -3.7080 -9.3965 -7.7377 C 0 0 0 0 0 0 -3.2439 -8.0709 -7.9561 O 0 0 0 0 0 0 -3.4017 -7.1453 -6.9491 C 0 0 0 0 0 0 -2.9259 -5.8452 -7.2040 C 0 0 0 0 0 0 -3.0420 -4.8313 -6.2343 C 0 0 0 0 0 0 -3.6291 -5.1041 -4.9803 C 0 0 0 0 0 0 -4.1260 -6.4035 -4.7253 C 0 0 0 0 0 0 -4.0095 -7.4165 -5.6984 C 0 0 0 0 0 0 -3.7502 -4.0054 -3.9652 C 0 0 0 0 0 0 -3.8881 -2.8341 -4.3267 O 0 0 0 0 0 0 -3.6384 -4.3902 -2.6793 N 0 0 0 0 0 0 -3.5876 -3.5430 -1.5629 C 0 0 0 0 0 0 -4.3007 -3.8729 -0.4585 C 0 0 0 0 0 0 -4.3501 -3.2059 0.8568 C 0 0 0 0 0 0 -3.1761 -2.7438 1.5149 C 0 0 0 0 0 0 -3.2513 -2.0876 2.7645 C 0 0 0 0 0 0 -4.5204 -1.9104 3.3346 C 0 0 0 0 0 0 -5.6623 -2.3610 2.7082 C 0 0 0 0 0 0 -5.6134 -3.0159 1.4677 C 0 0 0 0 0 0 -6.7456 -2.0645 3.4690 O 0 0 0 0 0 0 -6.2459 -1.4274 4.6180 C 0 0 0 0 0 0 -4.8492 -1.3178 4.5093 O 0 0 0 0 0 0 -2.7460 -2.3506 -1.6453 C 0 0 0 0 0 0 -1.5900 -2.3322 -2.0707 O 0 0 0 0 0 0 -3.4048 -1.2228 -1.3582 N 0 0 0 0 0 0 -2.8816 0.1336 -1.5231 C 0 0 0 0 0 0 -3.3053 0.7980 -2.8582 C 0 0 0 0 0 0 -2.6408 0.2751 -4.1062 C 0 0 0 0 0 0 -1.7025 -0.7081 -4.1963 N 0 0 0 0 0 0 -1.4229 -1.2888 -3.3960 H 0 0 0 0 0 0 -1.3635 -0.9308 -5.5240 C 0 0 0 0 0 0 -0.4924 -1.8418 -6.1118 C 0 0 0 0 0 0 -0.3933 -1.8017 -7.5195 C 0 0 0 0 0 0 -1.1429 -0.8808 -8.2825 C 0 0 0 0 0 0 -2.0256 0.0375 -7.6715 C 0 0 0 0 0 0 -2.1167 -0.0154 -6.2833 C 0 0 0 0 0 0 -1.4427 -9.3750 -9.3703 H 0 0 0 0 0 0 -1.3895 -10.8511 -8.4122 H 0 0 0 0 0 0 -1.6924 -10.9317 -10.1461 H 0 0 0 0 0 0 -3.8557 -9.7373 -9.8442 H 0 0 0 0 0 0 -5.1312 -11.5602 -8.7493 H 0 0 0 0 0 0 -3.8732 -12.2182 -9.7848 H 0 0 0 0 0 0 -3.6497 -12.1955 -8.0379 H 0 0 0 0 0 0 -3.2218 -9.8352 -6.8647 H 0 0 0 0 0 0 -4.7838 -9.3806 -7.5544 H 0 0 0 0 0 0 -2.4714 -5.6276 -8.1597 H 0 0 0 0 0 0 -2.6778 -3.8390 -6.4585 H 0 0 0 0 0 0 -4.6139 -6.6401 -3.7912 H 0 0 0 0 0 0 -4.4009 -8.3952 -5.4649 H 0 0 0 0 0 0 -3.5708 -5.3799 -2.5047 H 0 0 0 0 0 0 -4.9072 -4.7668 -0.5070 H 0 0 0 0 0 0 -2.2024 -2.9018 1.0738 H 0 0 0 0 0 0 -2.3641 -1.7393 3.2728 H 0 0 0 0 0 0 -6.5260 -3.3577 1.0013 H 0 0 0 0 0 0 -6.6874 -0.4343 4.7112 H 0 0 0 0 0 0 -6.4983 -2.0158 5.5015 H 0 0 0 0 0 0 -4.3430 -1.3337 -0.9964 H 0 0 0 0 0 0 -1.7968 0.1620 -1.4003 H 0 0 0 0 0 0 -3.2834 0.7217 -0.6969 H 0 0 0 0 0 0 -3.0901 1.8656 -2.7932 H 0 0 0 0 0 0 -4.3866 0.7164 -2.9785 H 0 0 0 0 0 0 0.0817 -2.5516 -5.5315 H 0 0 0 0 0 0 0.2710 -2.4915 -8.0263 H 0 0 0 0 0 0 -1.0384 -0.8832 -9.3610 H 0 0 0 0 0 0 -2.5976 0.7317 -8.2712 H 0 0 0 0 0 0 -2.8831 0.7153 -5.3761 N 0 3 0 0 0 0 -3.5500 1.4395 -5.6088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 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 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 51 1 0 0 0 11 52 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 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 57 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 32 1 0 0 0 31 69 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 39 69 1 0 0 0 69 70 1 0 0 0 M CHG 1 69 1 M END > ZINC03850924 > 28.2829 > 0.000123073 > 1 $$$$ ZINC03851309 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -13.6638 -2.0306 -4.6288 C 0 0 0 0 0 0 -12.4961 -2.9859 -4.3299 C 0 0 0 0 0 0 -11.1910 -2.3743 -4.6282 N 0 0 0 0 0 0 -10.7238 -2.5859 -6.0103 C 0 0 0 0 0 0 -10.1247 -3.9868 -6.2296 C 0 0 0 0 0 0 -10.5856 -1.5733 -3.7098 C 0 0 0 0 0 0 -11.0989 -1.2949 -2.6259 O 0 0 0 0 0 0 -9.2447 -0.9766 -4.0347 C 0 0 0 0 0 0 -9.1015 0.4262 -4.0885 C 0 0 0 0 0 0 -7.8505 1.0041 -4.3786 C 0 0 0 0 0 0 -6.7212 0.1840 -4.5906 C 0 0 0 0 0 0 -6.8593 -1.2173 -4.5254 C 0 0 0 0 0 0 -8.1113 -1.7945 -4.2374 C 0 0 0 0 0 0 -5.4741 0.7452 -4.8683 N 0 0 0 0 0 0 -4.7873 1.2095 -3.8726 C 0 0 0 0 0 0 -3.4424 1.8250 -4.1172 C 0 0 0 0 0 0 -2.8686 1.8653 -5.4096 C 0 0 0 0 0 0 -1.5952 2.4320 -5.6060 C 0 0 0 0 0 0 -0.8833 2.9550 -4.5116 C 0 0 0 0 0 0 -1.4464 2.9175 -3.2215 C 0 0 0 0 0 0 -2.7323 2.3638 -3.0129 C 0 0 0 0 0 0 -3.3500 2.3090 -1.6613 C 0 0 0 0 0 0 -4.4935 1.7227 -1.4936 N 0 0 0 0 0 0 -5.1692 1.1862 -2.5282 N 0 0 0 0 0 0 -6.0653 0.7592 -2.3313 H 0 0 0 0 0 0 -2.7389 2.8782 -0.4491 C 0 0 0 0 0 0 -2.4691 2.0389 0.6493 C 0 0 0 0 0 0 -1.8906 2.5903 1.8087 C 0 0 0 0 0 0 -1.5819 3.9691 1.8751 C 0 0 0 0 0 0 -1.8697 4.8018 0.7574 C 0 0 0 0 0 0 -2.4532 4.2552 -0.4036 C 0 0 0 0 0 0 -1.4847 6.5644 0.7266 S 0 0 0 0 0 0 -1.7921 7.1504 2.0377 O 0 0 0 0 0 0 -2.0222 7.1537 -0.5080 O 0 0 0 0 0 0 0.2234 6.5741 0.5739 N 0 0 2 0 0 0 0.8314 6.1357 -0.6819 C 0 0 0 0 0 0 -0.9700 4.5109 3.1567 C 0 0 0 0 0 0 -14.6188 -2.5078 -4.4082 H 0 0 0 0 0 0 -13.6023 -1.1271 -4.0206 H 0 0 0 0 0 0 -13.6794 -1.7293 -5.6763 H 0 0 0 0 0 0 -12.6273 -3.9003 -4.9078 H 0 0 0 0 0 0 -12.5358 -3.3004 -3.2849 H 0 0 0 0 0 0 -11.5681 -2.4534 -6.6878 H 0 0 0 0 0 0 -10.0057 -1.8263 -6.3211 H 0 0 0 0 0 0 -9.7705 -4.0931 -7.2553 H 0 0 0 0 0 0 -9.2782 -4.1791 -5.5732 H 0 0 0 0 0 0 -10.8579 -4.7748 -6.0594 H 0 0 0 0 0 0 -9.9586 1.0613 -3.9127 H 0 0 0 0 0 0 -7.7569 2.0798 -4.4318 H 0 0 0 0 0 0 -5.9992 -1.8519 -4.6855 H 0 0 0 0 0 0 -8.1946 -2.8675 -4.1599 H 0 0 0 0 0 0 -3.4033 1.4591 -6.2565 H 0 0 0 0 0 0 -1.1648 2.4594 -6.5969 H 0 0 0 0 0 0 0.0971 3.3836 -4.6624 H 0 0 0 0 0 0 -0.8749 3.3152 -2.3972 H 0 0 0 0 0 0 -2.7079 0.9849 0.6073 H 0 0 0 0 0 0 -1.6913 1.9446 2.6522 H 0 0 0 0 0 0 -2.6774 4.8919 -1.2477 H 0 0 0 0 0 0 0.6714 6.2242 1.4175 H 0 0 0 0 0 0 0.4187 6.7048 -1.5166 H 0 0 0 0 0 0 1.9091 6.2970 -0.6549 H 0 0 0 0 0 0 0.6369 5.0766 -0.8525 H 0 0 0 0 0 0 -1.6952 5.1268 3.6902 H 0 0 0 0 0 0 -0.6675 3.7048 3.8257 H 0 0 0 0 0 0 -0.0875 5.1159 2.9542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 5 47 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 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 51 1 0 0 0 14 15 2 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 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 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 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 37 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 M END > ZINC03851309 > 50.8915 > 3.80378e-05 > 1 > 35_S_32_36_59 $$$$ ZINC03851341 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 -1.3783 5.7979 -3.1270 C 0 0 0 0 0 0 -2.8025 6.0972 -3.5660 C 0 0 0 0 0 0 -3.0017 6.8493 -4.7470 C 0 0 0 0 0 0 -4.3025 7.1550 -5.1916 C 0 0 0 0 0 0 -5.4071 6.6958 -4.4483 C 0 0 0 0 0 0 -5.2353 5.9466 -3.2691 C 0 0 0 0 0 0 -3.9313 5.6436 -2.8283 C 0 0 0 0 0 0 -3.7737 4.7030 -1.2973 S 0 0 0 0 0 0 -2.7358 3.6754 -1.4540 O 0 0 0 0 0 0 -5.1167 4.3411 -0.8218 O 0 0 0 0 0 0 -3.1600 5.8647 -0.2037 N 0 0 1 0 0 0 -4.0447 6.9405 0.2276 C 0 0 0 0 0 0 -3.3760 7.6760 1.3910 C 0 0 1 0 0 0 -2.4527 8.1565 1.0601 H 0 0 0 0 0 0 -4.2677 8.6896 2.1048 C 0 0 0 0 0 0 -3.7485 8.6828 3.5375 C 0 0 0 0 0 0 -2.7736 7.5030 3.5845 C 0 0 0 0 0 0 -3.0675 6.7481 2.4187 O 0 0 0 0 0 0 -6.7680 7.0278 -4.9005 C 0 0 0 0 0 0 -7.3085 6.6891 -6.2433 C 0 0 0 0 0 0 -6.6240 5.7889 -7.0940 C 0 0 0 0 0 0 -7.1934 5.3853 -8.3150 C 0 0 0 0 0 0 -8.4670 5.8530 -8.6797 C 0 0 0 0 0 0 -9.1587 6.7425 -7.8368 C 0 0 0 0 0 0 -8.5748 7.2079 -6.6320 C 0 0 0 0 0 0 -9.2554 8.1616 -5.6676 C 0 0 0 0 0 0 -10.1958 9.0173 -5.9270 N 0 0 0 0 0 0 -10.6037 9.3290 -7.2290 C 0 0 0 0 0 0 -9.7102 9.9964 -8.0982 C 0 0 0 0 0 0 -10.0997 10.3374 -9.4060 C 0 0 0 0 0 0 -11.3949 10.0278 -9.8572 C 0 0 0 0 0 0 -12.3070 9.3826 -8.9984 C 0 0 0 0 0 0 -11.9198 9.0356 -7.6767 C 0 0 0 0 0 0 -12.8578 8.3900 -6.8366 C 0 0 0 0 0 0 -14.1539 8.0947 -7.3015 C 0 0 0 0 0 0 -14.5285 8.4411 -8.6126 C 0 0 0 0 0 0 -13.6064 9.0843 -9.4593 C 0 0 0 0 0 0 -8.7613 8.0543 -4.3713 N 0 0 0 0 0 0 -9.2799 8.5572 -3.6658 H 0 0 0 0 0 0 -7.5228 7.6371 -4.0406 N 0 0 0 0 0 0 -1.1604 4.7355 -3.2396 H 0 0 0 0 0 0 -0.6519 6.3501 -3.7233 H 0 0 0 0 0 0 -1.2211 6.0730 -2.0843 H 0 0 0 0 0 0 -2.1543 7.2012 -5.3181 H 0 0 0 0 0 0 -4.4457 7.7397 -6.0899 H 0 0 0 0 0 0 -6.0918 5.6081 -2.7036 H 0 0 0 0 0 0 -2.7925 5.3878 0.6209 H 0 0 0 0 0 0 -4.9966 6.5155 0.5504 H 0 0 0 0 0 0 -4.2484 7.6141 -0.6053 H 0 0 0 0 0 0 -5.3068 8.3578 2.0946 H 0 0 0 0 0 0 -4.2264 9.6759 1.6418 H 0 0 0 0 0 0 -3.2453 9.6149 3.7966 H 0 0 0 0 0 0 -4.5704 8.5398 4.2401 H 0 0 0 0 0 0 -1.7416 7.8540 3.5342 H 0 0 0 0 0 0 -2.8839 6.9008 4.4869 H 0 0 0 0 0 0 -5.6687 5.3748 -6.8075 H 0 0 0 0 0 0 -6.6673 4.6927 -8.9564 H 0 0 0 0 0 0 -8.9236 5.5212 -9.6013 H 0 0 0 0 0 0 -10.1480 7.0491 -8.1347 H 0 0 0 0 0 0 -8.7149 10.2462 -7.7607 H 0 0 0 0 0 0 -9.4044 10.8407 -10.0614 H 0 0 0 0 0 0 -11.6867 10.2945 -10.8625 H 0 0 0 0 0 0 -12.5903 8.1151 -5.8273 H 0 0 0 0 0 0 -14.8601 7.6019 -6.6493 H 0 0 0 0 0 0 -15.5230 8.2151 -8.9686 H 0 0 0 0 0 0 -13.9022 9.3484 -10.4640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 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 45 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 46 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 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 19 40 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M END > ZINC03851341 > 13_R_18_12_15_14 > 42.1396 > 8.55683e-05 > 1 > 11_R_8_12_47 > 13_R_18_12_15_14 $$$$ ZINC03851342 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 10.1426 -0.0658 -4.4675 C 0 0 0 0 0 0 9.3597 0.5229 -3.3060 C 0 0 0 0 0 0 8.1267 -0.0756 -2.9568 C 0 0 0 0 0 0 7.3456 0.4482 -1.9091 C 0 0 0 0 0 0 7.8129 1.5729 -1.2024 C 0 0 0 0 0 0 9.0417 2.1794 -1.5226 C 0 0 0 0 0 0 9.8180 1.6555 -2.5757 C 0 0 0 0 0 0 11.3664 2.5074 -2.9505 S 0 0 0 0 0 0 11.6813 3.4318 -1.8511 O 0 0 0 0 0 0 12.3669 1.5362 -3.4130 O 0 0 0 0 0 0 10.9511 3.4733 -4.3012 N 0 0 2 0 0 0 10.0347 4.5909 -4.0924 C 0 0 0 0 0 0 8.8568 4.4565 -5.0655 C 0 0 2 0 0 0 9.1854 4.6861 -6.0805 H 0 0 0 0 0 0 7.6543 5.3287 -4.6888 C 0 0 0 0 0 0 6.7046 4.3435 -4.0383 C 0 0 0 0 0 0 6.9876 3.0782 -4.8333 C 0 0 0 0 0 0 8.3965 3.1044 -5.0185 O 0 0 0 0 0 0 6.9826 2.1464 -0.1312 C 0 0 0 0 0 0 6.4919 1.3834 1.0463 C 0 0 0 0 0 0 7.0161 0.1050 1.3516 C 0 0 0 0 0 0 6.6296 -0.5646 2.5264 C 0 0 0 0 0 0 5.7408 0.0533 3.4219 C 0 0 0 0 0 0 5.2202 1.3279 3.1309 C 0 0 0 0 0 0 5.5510 1.9916 1.9231 C 0 0 0 0 0 0 5.0384 3.3670 1.5384 C 0 0 0 0 0 0 3.9567 3.9551 1.9475 N 0 0 0 0 0 0 2.9686 3.2994 2.6908 C 0 0 0 0 0 0 2.2186 2.2618 2.0907 C 0 0 0 0 0 0 1.2078 1.5977 2.8087 C 0 0 0 0 0 0 0.9238 1.9731 4.1336 C 0 0 0 0 0 0 1.6455 3.0197 4.7416 C 0 0 0 0 0 0 2.6674 3.6943 4.0219 C 0 0 0 0 0 0 3.3739 4.7424 4.6581 C 0 0 0 0 0 0 3.0712 5.1116 5.9829 C 0 0 0 0 0 0 2.0580 4.4371 6.6886 C 0 0 0 0 0 0 1.3464 3.3932 6.0686 C 0 0 0 0 0 0 5.8745 4.0153 0.6347 N 0 0 0 0 0 0 5.6623 4.9884 0.4689 H 0 0 0 0 0 0 6.6927 3.4050 -0.2457 N 0 0 0 0 0 0 10.4557 0.7119 -5.1638 H 0 0 0 0 0 0 11.0303 -0.5849 -4.1044 H 0 0 0 0 0 0 9.5442 -0.7832 -5.0292 H 0 0 0 0 0 0 7.7652 -0.9351 -3.5032 H 0 0 0 0 0 0 6.3953 -0.0045 -1.6620 H 0 0 0 0 0 0 9.3861 3.0461 -0.9766 H 0 0 0 0 0 0 10.5945 2.8651 -5.0373 H 0 0 0 0 0 0 9.6756 4.5890 -3.0624 H 0 0 0 0 0 0 10.5659 5.5317 -4.2391 H 0 0 0 0 0 0 7.9102 6.1663 -4.0388 H 0 0 0 0 0 0 7.1987 5.7363 -5.5922 H 0 0 0 0 0 0 6.9711 4.1934 -2.9914 H 0 0 0 0 0 0 5.6604 4.6533 -4.0856 H 0 0 0 0 0 0 6.6639 2.1738 -4.3182 H 0 0 0 0 0 0 6.4948 3.1143 -5.8060 H 0 0 0 0 0 0 7.7424 -0.3641 0.7044 H 0 0 0 0 0 0 7.0391 -1.5380 2.7558 H 0 0 0 0 0 0 5.4651 -0.4426 4.3418 H 0 0 0 0 0 0 4.5707 1.7833 3.8605 H 0 0 0 0 0 0 2.4224 1.9689 1.0711 H 0 0 0 0 0 0 0.6477 0.8020 2.3402 H 0 0 0 0 0 0 0.1450 1.4591 4.6777 H 0 0 0 0 0 0 4.1556 5.2723 4.1346 H 0 0 0 0 0 0 3.6182 5.9138 6.4564 H 0 0 0 0 0 0 1.8256 4.7211 7.7047 H 0 0 0 0 0 0 0.5689 2.8815 6.6166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 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 45 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 46 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 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 19 40 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M END > ZINC03851342 > 13_S_18_12_15_14 > 38.5101 > 8.34034e-05 > 1 > 11_S_8_12_47 > 13_S_18_12_15_14 $$$$ ZINC03851555 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -2.5747 -4.5171 1.2557 C 0 0 0 0 0 0 -1.7276 -3.4535 0.8493 O 0 0 0 0 0 0 -2.2890 -2.2133 0.6240 C 0 0 0 0 0 0 -3.6669 -1.9329 0.8015 C 0 0 0 0 0 0 -4.1738 -0.6444 0.5546 C 0 0 0 0 0 0 -3.3120 0.3832 0.1283 C 0 0 0 0 0 0 -1.9411 0.1118 -0.0530 C 0 0 0 0 0 0 -1.4203 -1.1840 0.1922 C 0 0 0 0 0 0 -0.0897 -1.5136 0.0342 O 0 0 0 0 0 0 0.8018 -0.5230 -0.4533 C 0 0 0 0 0 0 -3.8567 1.7729 -0.1406 C 0 0 0 0 0 0 -4.2661 1.9572 -1.6086 C 0 0 0 0 0 0 -4.7845 3.2995 -1.8440 N 0 0 0 0 0 0 -5.1878 3.7343 -3.0426 C 0 0 0 0 0 0 -5.1565 3.0177 -4.0386 O 0 0 0 0 0 0 -5.6808 5.1009 -2.9738 C 0 0 0 0 0 0 -5.7595 5.9608 -4.0147 C 0 0 0 0 0 0 -5.3021 5.8273 -5.4116 C 0 0 0 0 0 0 -4.0756 5.2125 -5.7574 C 0 0 0 0 0 0 -3.6822 5.1037 -7.1063 C 0 0 0 0 0 0 -4.5184 5.6129 -8.1167 C 0 0 0 0 0 0 -5.7369 6.2346 -7.7893 C 0 0 0 0 0 0 -6.1258 6.3388 -6.4387 C 0 0 0 0 0 0 -4.0190 5.5194 -9.8340 S 0 0 0 0 0 0 -2.6446 5.0034 -9.9056 O 0 0 0 0 0 0 -5.1016 4.9097 -10.6169 O 0 0 0 0 0 0 -3.9596 7.1646 -10.2927 N 0 0 1 0 0 0 -2.8986 8.0014 -9.7429 C 0 0 0 0 0 0 -2.8480 9.2993 -10.4746 C 0 0 0 0 0 0 -3.7956 10.2267 -10.8096 C 0 0 0 0 0 0 -3.1177 11.2535 -11.5238 C 0 0 0 0 0 0 -1.8063 10.8742 -11.5731 C 0 0 0 0 0 0 -1.6266 9.6837 -10.9382 O 0 0 0 0 0 0 -1.9800 -5.4224 1.3768 H 0 0 0 0 0 0 -3.0496 -4.3045 2.2143 H 0 0 0 0 0 0 -3.3413 -4.7245 0.5080 H 0 0 0 0 0 0 -4.3593 -2.6930 1.1274 H 0 0 0 0 0 0 -5.2282 -0.4525 0.6930 H 0 0 0 0 0 0 -1.3013 0.9146 -0.3840 H 0 0 0 0 0 0 0.5039 -0.1694 -1.4413 H 0 0 0 0 0 0 0.8696 0.3235 0.2311 H 0 0 0 0 0 0 1.7993 -0.9526 -0.5447 H 0 0 0 0 0 0 -4.7109 1.9504 0.5145 H 0 0 0 0 0 0 -3.0987 2.5073 0.1354 H 0 0 0 0 0 0 -3.4100 1.7805 -2.2628 H 0 0 0 0 0 0 -5.0270 1.2238 -1.8825 H 0 0 0 0 0 0 -4.8362 3.9332 -1.0635 H 0 0 0 0 0 0 -6.0487 5.4583 -2.0236 H 0 0 0 0 0 0 -6.1961 6.9237 -3.7936 H 0 0 0 0 0 0 -3.4270 4.8162 -4.9903 H 0 0 0 0 0 0 -2.7478 4.6294 -7.3686 H 0 0 0 0 0 0 -6.3636 6.6210 -8.5799 H 0 0 0 0 0 0 -7.0681 6.8076 -6.1945 H 0 0 0 0 0 0 -4.0189 7.2478 -11.3056 H 0 0 0 0 0 0 -3.0740 8.1675 -8.6798 H 0 0 0 0 0 0 -1.9412 7.4855 -9.8359 H 0 0 0 0 0 0 -4.8474 10.1672 -10.5696 H 0 0 0 0 0 0 -3.5358 12.1542 -11.9498 H 0 0 0 0 0 0 -0.9135 11.3094 -11.9994 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 11 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 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 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 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 48 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 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 53 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 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 M END > ZINC03851555 > -15.7131 > 7.15922e-05 > 1 > 27_R_24_28_54 $$$$ ZINC03851814 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 3.2972 6.2261 -4.0577 C 0 0 0 0 0 0 3.4097 6.2344 -2.5288 C 0 0 0 0 0 0 2.9373 4.9185 -1.8973 C 0 0 0 0 0 0 3.0538 4.9348 -0.3656 C 0 0 0 0 0 0 2.6028 3.6698 0.2332 N 0 0 0 0 0 0 1.2400 3.4654 0.4619 C 0 0 0 0 0 0 0.1168 4.2563 0.2147 C 0 0 0 0 0 0 -1.1369 3.7102 0.5776 C 0 0 0 0 0 0 -1.2236 2.4287 1.1601 C 0 0 0 0 0 0 -0.0876 1.6368 1.4174 C 0 0 0 0 0 0 1.1382 2.1830 1.0508 C 0 0 0 0 0 0 3.3208 2.5854 0.6399 C 0 0 0 0 0 0 5.0748 2.4314 0.5737 S 0 0 0 0 0 0 5.5579 0.7623 -0.0131 C 0 0 2 0 0 0 5.4868 0.7845 -1.1002 H 0 0 0 0 0 0 4.5767 -0.2779 0.5224 C 0 0 0 0 0 0 4.5378 -0.5980 1.9002 C 0 0 0 0 0 0 3.5812 -1.5066 2.3908 C 0 0 0 0 0 0 2.6575 -2.1008 1.5105 C 0 0 0 0 0 0 2.6928 -1.7901 0.1380 C 0 0 0 0 0 0 3.6490 -0.8819 -0.3557 C 0 0 0 0 0 0 7.0209 0.4393 0.3568 C 0 0 0 0 0 0 7.5183 0.9918 1.3382 O 0 0 0 0 0 0 7.7273 -0.5276 -0.4806 C 0 0 0 0 0 0 7.1649 -1.3098 -1.4653 C 0 0 0 0 0 0 8.1481 -2.1057 -2.0293 N 0 0 0 0 0 0 7.9880 -2.7727 -2.7717 H 0 0 0 0 0 0 9.3661 -1.8768 -1.4265 C 0 0 0 0 0 0 9.1253 -0.8814 -0.4339 C 0 0 0 0 0 0 10.2366 -0.4695 0.3414 C 0 0 0 0 0 0 11.5188 -1.0190 0.1365 C 0 0 0 0 0 0 11.7226 -1.9987 -0.8533 C 0 0 0 0 0 0 10.6394 -2.4310 -1.6399 C 0 0 0 0 0 0 -2.8153 1.7578 1.6045 S 0 0 0 0 0 0 -3.7920 2.8509 1.5647 O 0 0 0 0 0 0 -3.0063 0.5018 0.8729 O 0 0 0 0 0 0 -2.5867 1.3513 3.2357 N 0 0 0 0 0 0 2.2665 6.0794 -4.3819 H 0 0 0 0 0 0 3.6421 7.1721 -4.4773 H 0 0 0 0 0 0 3.9037 5.4331 -4.4967 H 0 0 0 0 0 0 2.8274 7.0673 -2.1320 H 0 0 0 0 0 0 4.4469 6.4257 -2.2487 H 0 0 0 0 0 0 3.5314 4.0962 -2.2992 H 0 0 0 0 0 0 1.9058 4.7281 -2.1955 H 0 0 0 0 0 0 2.4850 5.7578 0.0695 H 0 0 0 0 0 0 4.0922 5.0970 -0.0706 H 0 0 0 0 0 0 0.1923 5.2358 -0.2398 H 0 0 0 0 0 0 -2.0541 4.2649 0.4085 H 0 0 0 0 0 0 -0.2170 0.6598 1.8653 H 0 0 0 0 0 0 5.2471 -0.1523 2.5877 H 0 0 0 0 0 0 3.5704 -1.7657 3.4415 H 0 0 0 0 0 0 1.9380 -2.8171 1.8849 H 0 0 0 0 0 0 1.9945 -2.2644 -0.5389 H 0 0 0 0 0 0 3.6615 -0.6532 -1.4130 H 0 0 0 0 0 0 6.1454 -1.3830 -1.8159 H 0 0 0 0 0 0 10.0979 0.2813 1.1060 H 0 0 0 0 0 0 12.3509 -0.6867 0.7425 H 0 0 0 0 0 0 12.7082 -2.4170 -1.0063 H 0 0 0 0 0 0 10.7929 -3.1835 -2.3984 H 0 0 0 0 0 0 -2.7089 2.1887 3.8032 H 0 0 0 0 0 0 -3.3021 0.6701 3.4906 H 0 0 0 0 0 0 2.4372 1.6845 1.1451 N 0 3 0 0 0 0 2.7389 0.7788 1.4928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 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 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 62 1 0 0 0 12 13 1 0 0 0 12 62 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 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 55 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 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03851814 > 14_R_13_22_16_15 > 4.63292 > 9.38843e-05 > 1 > 14_R_13_22_16_15 $$$$ ZINC03852032 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 14.2153 8.9015 -0.7596 C 0 0 0 0 0 0 12.9578 9.3577 -0.0384 C 0 0 0 0 0 0 12.0953 10.2638 -0.6895 C 0 0 0 0 0 0 10.9119 10.7074 -0.0689 C 0 0 0 0 0 0 10.5596 10.2592 1.2266 C 0 0 0 0 0 0 11.4326 9.3586 1.8784 C 0 0 0 0 0 0 12.6173 8.9059 1.2620 C 0 0 0 0 0 0 13.6126 7.6999 2.1695 S 0 0 0 0 0 0 13.0663 7.5520 3.5276 O 0 0 0 0 0 0 15.0413 7.9653 1.9587 O 0 0 0 0 0 0 13.2527 6.2306 1.3732 N 0 0 1 0 0 0 11.9230 5.7956 1.4692 N 0 0 0 0 0 0 11.1342 5.9055 0.3985 C 0 0 0 0 0 0 11.5758 6.2393 -0.7009 O 0 0 0 0 0 0 9.6642 5.7156 0.6348 C 0 0 0 0 0 0 8.7353 6.4467 -0.1365 C 0 0 0 0 0 0 7.3512 6.2754 0.0583 C 0 0 0 0 0 0 6.8804 5.3635 1.0254 C 0 0 0 0 0 0 7.8034 4.6187 1.7887 C 0 0 0 0 0 0 9.1879 4.7908 1.5930 C 0 0 0 0 0 0 5.3921 5.1640 1.2221 C 0 0 0 0 0 0 4.8237 3.8284 0.1318 S 0 0 0 0 0 0 3.0862 3.6487 0.3324 C 0 0 0 0 0 0 2.3179 2.7967 -0.3939 N 0 0 0 0 0 0 2.6920 2.1935 -1.1163 H 0 0 0 0 0 0 0.9921 2.9019 0.0179 C 0 0 0 0 0 0 -0.1618 2.2512 -0.4093 C 0 0 0 0 0 0 -1.3643 2.6063 0.2401 C 0 0 0 0 0 0 -1.3883 3.5719 1.2687 C 0 0 0 0 0 0 -0.2112 4.2260 1.6941 C 0 0 0 0 0 0 0.9686 3.8684 1.0469 C 0 0 0 0 0 0 9.2726 10.7113 1.9380 C 0 0 0 0 0 0 8.4433 11.7096 1.1018 C 0 0 0 0 0 0 8.3852 9.4828 2.2201 C 0 0 0 0 0 0 9.6328 11.4005 3.2690 C 0 0 0 0 0 0 14.2925 7.8152 -0.7732 H 0 0 0 0 0 0 14.2236 9.2406 -1.7958 H 0 0 0 0 0 0 15.1027 9.3084 -0.2730 H 0 0 0 0 0 0 12.3352 10.6257 -1.6794 H 0 0 0 0 0 0 10.2906 11.3991 -0.6167 H 0 0 0 0 0 0 11.1931 8.9961 2.8662 H 0 0 0 0 0 0 13.4986 6.3145 0.3844 H 0 0 0 0 0 0 11.5691 5.6575 2.4051 H 0 0 0 0 0 0 9.0909 7.1452 -0.8827 H 0 0 0 0 0 0 6.6595 6.8437 -0.5467 H 0 0 0 0 0 0 7.4577 3.9020 2.5200 H 0 0 0 0 0 0 9.8782 4.1963 2.1748 H 0 0 0 0 0 0 4.8606 6.0877 0.9902 H 0 0 0 0 0 0 5.1853 4.9124 2.2629 H 0 0 0 0 0 0 -0.1634 1.5079 -1.1961 H 0 0 0 0 0 0 -2.2916 2.1284 -0.0552 H 0 0 0 0 0 0 -2.3342 3.8138 1.7402 H 0 0 0 0 0 0 -0.2529 4.9632 2.4851 H 0 0 0 0 0 0 8.1232 11.2758 0.1538 H 0 0 0 0 0 0 7.5410 12.0170 1.6315 H 0 0 0 0 0 0 9.0072 12.6181 0.8853 H 0 0 0 0 0 0 8.8793 8.7562 2.8650 H 0 0 0 0 0 0 7.4559 9.7686 2.7135 H 0 0 0 0 0 0 8.1219 8.9704 1.2946 H 0 0 0 0 0 0 10.2819 12.2612 3.1020 H 0 0 0 0 0 0 8.7430 11.7593 3.7873 H 0 0 0 0 0 0 10.1520 10.7319 3.9556 H 0 0 0 0 0 0 2.2821 4.3059 1.2123 N 0 3 0 0 0 0 2.6052 4.9956 1.8763 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 41 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 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 21 1 0 0 0 19 20 1 0 0 0 19 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 23 24 1 0 0 0 23 63 2 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 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 63 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03852032 > 6.83232 > 8.05323e-05 > 1 > 11_R_8_12_42 $$$$ ZINC03852232 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.3827 10.3846 2.5309 C 0 0 0 0 0 0 0.6609 9.2641 3.2812 C 0 0 0 0 0 0 -0.1108 8.5251 2.3455 O 0 0 0 0 0 0 -0.8621 7.4679 2.8091 C 0 0 0 0 0 0 -1.6345 6.7718 1.8599 C 0 0 0 0 0 0 -2.4263 5.6719 2.2394 C 0 0 0 0 0 0 -2.4642 5.2502 3.5840 C 0 0 0 0 0 0 -1.6878 5.9419 4.5423 C 0 0 0 0 0 0 -0.8968 7.0422 4.1595 C 0 0 0 0 0 0 -3.2374 4.0993 3.8883 N 0 0 0 0 0 0 -3.6795 3.6626 5.0847 C 0 0 0 0 0 0 -3.6853 4.3493 6.1045 O 0 0 0 0 0 0 -4.2912 2.3394 5.0020 C 0 0 0 0 0 0 -5.5685 2.0998 5.3417 C 0 0 0 0 0 0 -6.1072 0.7432 5.2845 C 0 0 0 0 0 0 -7.4378 0.4578 5.6417 C 0 0 0 0 0 0 -7.9087 -0.8658 5.5708 C 0 0 0 0 0 0 -7.0527 -1.9004 5.1455 C 0 0 0 0 0 0 -5.7102 -1.6211 4.7847 C 0 0 0 0 0 0 -5.2412 -0.2918 4.8559 C 0 0 0 0 0 0 -3.9277 -0.0498 4.4970 O 0 0 0 0 0 0 -3.3954 1.2257 4.6546 C 0 0 0 0 0 0 -2.1215 1.3663 4.4739 N 0 0 0 0 0 0 -1.4989 0.2177 3.9807 N 0 0 2 0 0 0 -1.0110 0.2594 2.3396 S 0 0 0 0 0 0 -2.1481 0.8047 1.5809 O 0 0 0 0 0 0 -0.4567 -1.0644 2.0246 O 0 0 0 0 0 0 0.3090 1.4735 2.3536 C 0 0 0 0 0 0 1.6441 1.0571 2.5232 C 0 0 0 0 0 0 2.6761 2.0178 2.5454 C 0 0 0 0 0 0 2.3686 3.3866 2.3997 C 0 0 0 0 0 0 1.0314 3.7989 2.2276 C 0 0 0 0 0 0 -0.0001 2.8393 2.2002 C 0 0 0 0 0 0 -4.8090 -2.5762 4.3629 O 0 0 0 0 0 0 -5.2604 -3.9161 4.2318 C 0 0 0 0 0 0 0.6691 11.0505 2.0452 H 0 0 0 0 0 0 1.9905 10.9818 3.2106 H 0 0 0 0 0 0 2.0393 9.9785 1.7613 H 0 0 0 0 0 0 0.0179 9.6931 4.0514 H 0 0 0 0 0 0 1.3932 8.6170 3.7665 H 0 0 0 0 0 0 -1.6149 7.0867 0.8268 H 0 0 0 0 0 0 -3.0018 5.1563 1.4844 H 0 0 0 0 0 0 -1.6736 5.6356 5.5779 H 0 0 0 0 0 0 -0.3209 7.5380 4.9253 H 0 0 0 0 0 0 -3.4607 3.5061 3.1048 H 0 0 0 0 0 0 -6.2186 2.9042 5.6572 H 0 0 0 0 0 0 -8.0973 1.2483 5.9704 H 0 0 0 0 0 0 -8.9298 -1.0893 5.8447 H 0 0 0 0 0 0 -7.4508 -2.9026 5.1065 H 0 0 0 0 0 0 -2.1097 -0.5911 4.1125 H 0 0 0 0 0 0 1.8657 0.0058 2.6376 H 0 0 0 0 0 0 3.7020 1.7049 2.6769 H 0 0 0 0 0 0 3.1598 4.1228 2.4206 H 0 0 0 0 0 0 0.7953 4.8486 2.1198 H 0 0 0 0 0 0 -1.0280 3.1407 2.0707 H 0 0 0 0 0 0 -5.5826 -4.3238 5.1908 H 0 0 0 0 0 0 -6.0763 -3.9939 3.5119 H 0 0 0 0 0 0 -4.4414 -4.5371 3.8689 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 46 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 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 34 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 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC03852232 > 25.6262 > 6.20566e-05 > 1 > 24_R_25_23_50 $$$$ ZINC03852243 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.2464 1.2797 1.3546 C 0 0 0 0 0 0 -0.0853 0.8553 -0.0962 C 0 0 0 0 0 0 0.2426 -0.4863 -0.3861 C 0 0 0 0 0 0 0.4005 -0.9095 -1.7185 C 0 0 0 0 0 0 0.2333 0.0094 -2.7697 C 0 0 0 0 0 0 -0.0946 1.3490 -2.4899 C 0 0 0 0 0 0 -0.2654 1.7826 -1.1531 C 0 0 0 0 0 0 -0.5419 3.1360 -0.8182 N 0 0 0 0 0 0 -1.0507 4.1216 -1.5831 C 0 0 0 0 0 0 -1.5948 3.9395 -2.6701 O 0 0 0 0 0 0 -1.0102 5.4127 -0.9045 C 0 0 0 0 0 0 -2.1127 6.0977 -0.5603 C 0 0 0 0 0 0 -1.9994 7.4033 0.0838 C 0 0 0 0 0 0 -3.1354 8.1477 0.4577 C 0 0 0 0 0 0 -2.9784 9.4001 1.0821 C 0 0 0 0 0 0 -1.6876 9.9051 1.3320 C 0 0 0 0 0 0 -0.5527 9.1597 0.9562 C 0 0 0 0 0 0 -0.6980 7.9056 0.3288 C 0 0 0 0 0 0 0.4434 7.2097 -0.0272 O 0 0 0 0 0 0 0.3227 6.0054 -0.7192 C 0 0 0 0 0 0 1.4082 5.4571 -1.1626 N 0 0 0 0 0 0 2.5761 6.0934 -0.7387 N 0 0 2 0 0 0 3.4879 5.2947 0.4714 S 0 0 0 0 0 0 4.6479 6.1471 0.7648 O 0 0 0 0 0 0 2.5361 4.9198 1.5290 O 0 0 0 0 0 0 4.0296 3.8083 -0.3678 C 0 0 0 0 0 0 3.1717 2.6982 -0.4218 C 0 0 0 0 0 0 3.5729 1.5387 -1.1072 C 0 0 0 0 0 0 4.8425 1.4807 -1.7358 C 0 0 0 0 0 0 5.7120 2.5973 -1.6638 C 0 0 0 0 0 0 5.2959 3.7652 -0.9765 C 0 0 0 0 0 0 6.9367 2.4787 -2.2882 O 0 0 0 0 0 0 7.8355 3.5763 -2.2315 C 0 0 0 0 0 0 5.2936 0.3765 -2.4278 O 0 0 0 0 0 0 4.4003 -0.7105 -2.6209 C 0 0 0 0 0 0 0.5045 2.0216 1.6274 H 0 0 0 0 0 0 -1.2359 1.7077 1.5183 H 0 0 0 0 0 0 -0.1373 0.4318 2.0313 H 0 0 0 0 0 0 0.3739 -1.2015 0.4132 H 0 0 0 0 0 0 0.6482 -1.9390 -1.9344 H 0 0 0 0 0 0 0.3562 -0.3098 -3.7945 H 0 0 0 0 0 0 -0.2011 2.0340 -3.3185 H 0 0 0 0 0 0 -0.3087 3.4005 0.1246 H 0 0 0 0 0 0 -3.0983 5.6935 -0.7455 H 0 0 0 0 0 0 -4.1269 7.7627 0.2676 H 0 0 0 0 0 0 -3.8485 9.9730 1.3698 H 0 0 0 0 0 0 -1.5675 10.8657 1.8122 H 0 0 0 0 0 0 0.4343 9.5532 1.1512 H 0 0 0 0 0 0 2.3623 7.0370 -0.4144 H 0 0 0 0 0 0 2.2036 2.7492 0.0502 H 0 0 0 0 0 0 2.8828 0.7098 -1.1398 H 0 0 0 0 0 0 5.9195 4.6426 -0.9053 H 0 0 0 0 0 0 7.4153 4.4613 -2.7112 H 0 0 0 0 0 0 8.1089 3.8161 -1.2031 H 0 0 0 0 0 0 8.7510 3.3177 -2.7633 H 0 0 0 0 0 0 4.1268 -1.1751 -1.6727 H 0 0 0 0 0 0 3.4959 -0.3974 -3.1447 H 0 0 0 0 0 0 4.8872 -1.4710 -3.2311 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 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 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 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 19 1 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 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 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 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC03852243 > 19.7982 > 8.92686e-05 > 1 > 22_R_23_21_49 $$$$ ZINC03852281 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.2661 -4.5062 -2.6599 C 0 0 0 0 0 0 3.3818 -2.9973 -2.6099 C 0 0 0 0 0 0 2.8084 -2.2166 -3.6357 C 0 0 0 0 0 0 2.8939 -0.8111 -3.5848 C 0 0 0 0 0 0 3.5536 -0.1910 -2.5057 C 0 0 0 0 0 0 4.1295 -0.9648 -1.4793 C 0 0 0 0 0 0 4.0463 -2.3703 -1.5340 C 0 0 0 0 0 0 3.5901 1.5986 -2.3881 S 0 0 0 0 0 0 4.4587 2.1359 -3.4432 O 0 0 0 0 0 0 3.7916 1.9734 -0.9801 O 0 0 0 0 0 0 1.9839 2.0518 -2.7886 N 0 0 1 0 0 0 0.9645 1.5308 -1.9887 N 0 0 0 0 0 0 0.5557 2.3353 -1.0606 C 0 0 0 0 0 0 -0.3988 1.9363 -0.0128 C 0 0 0 0 0 0 -0.9002 2.8572 0.8272 C 0 0 0 0 0 0 -0.4376 4.2410 0.7754 C 0 0 0 0 0 0 -0.9387 5.2251 1.6500 C 0 0 0 0 0 0 -0.4563 6.5456 1.5695 C 0 0 0 0 0 0 0.5258 6.8792 0.6167 C 0 0 0 0 0 0 1.0246 5.8937 -0.2579 C 0 0 0 0 0 0 0.5467 4.5693 -0.1875 C 0 0 0 0 0 0 1.0588 3.6352 -1.0694 O 0 0 0 0 0 0 -0.8631 0.5485 -0.0279 C 0 0 0 0 0 0 -2.0528 0.2401 -0.0450 O 0 0 0 0 0 0 0.1360 -0.3453 0.1251 N 0 0 0 0 0 0 0.1059 -1.7657 0.0505 C 0 0 0 0 0 0 -0.9668 -2.5054 -0.4996 C 0 0 0 0 0 0 -0.9155 -3.9112 -0.5745 C 0 0 0 0 0 0 0.2343 -4.5861 -0.0938 C 0 0 0 0 0 0 1.3228 -3.8607 0.4500 C 0 0 0 0 0 0 1.2434 -2.4569 0.5131 C 0 0 0 0 0 0 2.4838 -4.4359 0.9218 O 0 0 0 0 0 0 2.5699 -5.8529 0.9499 C 0 0 0 0 0 0 -2.0088 -4.5415 -1.1298 O 0 0 0 0 0 0 -2.0147 -5.9598 -1.1903 C 0 0 0 0 0 0 3.8942 -4.9778 -1.9038 H 0 0 0 0 0 0 2.2337 -4.8082 -2.4817 H 0 0 0 0 0 0 3.5718 -4.8811 -3.6370 H 0 0 0 0 0 0 2.2918 -2.6911 -4.4579 H 0 0 0 0 0 0 2.4442 -0.2040 -4.3568 H 0 0 0 0 0 0 4.6225 -0.4756 -0.6518 H 0 0 0 0 0 0 4.4773 -2.9623 -0.7386 H 0 0 0 0 0 0 1.9334 3.0707 -2.8021 H 0 0 0 0 0 0 -1.6474 2.5884 1.5611 H 0 0 0 0 0 0 -1.6907 4.9711 2.3831 H 0 0 0 0 0 0 -0.8388 7.3020 2.2399 H 0 0 0 0 0 0 0.8977 7.8920 0.5564 H 0 0 0 0 0 0 1.7789 6.1554 -0.9856 H 0 0 0 0 0 0 1.0465 0.0554 0.2818 H 0 0 0 0 0 0 -1.8466 -2.0124 -0.8854 H 0 0 0 0 0 0 0.2841 -5.6602 -0.1507 H 0 0 0 0 0 0 2.0809 -1.9120 0.9232 H 0 0 0 0 0 0 2.5177 -6.2759 -0.0540 H 0 0 0 0 0 0 3.5272 -6.1461 1.3806 H 0 0 0 0 0 0 1.7833 -6.2881 1.5679 H 0 0 0 0 0 0 -2.9518 -6.2960 -1.6338 H 0 0 0 0 0 0 -1.2021 -6.3353 -1.8135 H 0 0 0 0 0 0 -1.9441 -6.4018 -0.1955 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 43 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 23 1 0 0 0 15 16 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 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 34 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC03852281 > 35.1528 > 0.00012831 > 1 > 11_R_8_12_43 $$$$ ZINC03852422 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -4.5081 3.0407 -1.2372 C 0 0 0 0 0 0 -5.9601 3.0163 -0.7950 C 0 0 0 0 0 0 -6.6085 2.0533 -0.1005 C 0 0 0 0 0 0 -8.0499 2.1787 0.1862 C 0 0 0 0 0 0 -8.5536 1.8802 1.4730 C 0 0 0 0 0 0 -9.9282 2.0068 1.7517 C 0 0 0 0 0 0 -10.8148 2.4357 0.7478 C 0 0 0 0 0 0 -10.3249 2.7409 -0.5366 C 0 0 0 0 0 0 -8.9493 2.6149 -0.8126 C 0 0 0 0 0 0 -12.1431 2.5538 1.0289 O 0 0 0 0 0 0 -6.0585 0.8728 0.3831 N 0 0 0 0 0 0 -4.6981 0.6857 0.5798 N 0 0 0 0 0 0 -4.2392 -0.2520 1.4154 C 0 0 0 0 0 0 -4.9988 -1.0025 2.0265 O 0 0 0 0 0 0 -2.7256 -0.3691 1.5963 C 0 0 0 0 0 0 -1.7557 0.9160 0.7325 S 0 0 0 0 0 0 -0.1335 0.4218 1.2203 C 0 0 0 0 0 0 0.1546 -0.6378 1.9793 N 0 0 0 0 0 0 1.5386 -0.6670 2.0868 N 0 0 0 0 0 0 2.0028 0.3831 1.3953 C 0 0 0 0 0 0 0.9810 1.0698 0.8481 N 0 0 0 0 0 0 1.0604 2.2059 0.0126 C 0 0 0 0 0 0 1.6586 2.1056 -1.2604 C 0 0 0 0 0 0 1.7521 3.2396 -2.0901 C 0 0 0 0 0 0 1.2462 4.4902 -1.6554 C 0 0 0 0 0 0 0.6503 4.5781 -0.3816 C 0 0 0 0 0 0 0.5563 3.4475 0.4515 C 0 0 0 0 0 0 1.2958 5.6479 -2.3991 O 0 0 0 0 0 0 1.8806 5.5906 -3.6921 C 0 0 0 0 0 0 3.4298 0.6836 1.2708 C 0 0 0 0 0 0 3.9155 2.0029 1.4005 C 0 0 0 0 0 0 5.2907 2.2763 1.2618 C 0 0 0 0 0 0 6.2065 1.2287 0.9947 C 0 0 0 0 0 0 5.7166 -0.0866 0.8750 C 0 0 0 0 0 0 4.3421 -0.3602 1.0133 C 0 0 0 0 0 0 7.5640 1.4043 0.8420 O 0 0 0 0 0 0 8.0911 2.7149 0.9865 C 0 0 0 0 0 0 -4.3997 3.7052 -2.0946 H 0 0 0 0 0 0 -3.8683 3.4147 -0.4374 H 0 0 0 0 0 0 -4.1619 2.0571 -1.5530 H 0 0 0 0 0 0 -6.5163 3.9002 -1.0749 H 0 0 0 0 0 0 -7.8851 1.5630 2.2603 H 0 0 0 0 0 0 -10.3021 1.7772 2.7389 H 0 0 0 0 0 0 -10.9924 3.0708 -1.3186 H 0 0 0 0 0 0 -8.5866 2.8436 -1.8039 H 0 0 0 0 0 0 -12.6644 2.8382 0.2948 H 0 0 0 0 0 0 -6.6479 0.2179 0.8880 H 0 0 0 0 0 0 -4.0836 1.3239 0.0926 H 0 0 0 0 0 0 -2.4154 -1.3531 1.2437 H 0 0 0 0 0 0 -2.5064 -0.3277 2.6638 H 0 0 0 0 0 0 2.0515 1.1597 -1.6051 H 0 0 0 0 0 0 2.2181 3.1231 -3.0565 H 0 0 0 0 0 0 0.2608 5.5270 -0.0424 H 0 0 0 0 0 0 0.0951 3.5387 1.4244 H 0 0 0 0 0 0 1.8385 6.5788 -4.1499 H 0 0 0 0 0 0 2.9294 5.2950 -3.6427 H 0 0 0 0 0 0 1.3405 4.9026 -4.3440 H 0 0 0 0 0 0 3.2350 2.8143 1.6120 H 0 0 0 0 0 0 5.6175 3.2994 1.3667 H 0 0 0 0 0 0 6.4058 -0.8947 0.6772 H 0 0 0 0 0 0 3.9852 -1.3765 0.9220 H 0 0 0 0 0 0 9.1719 2.6848 0.8495 H 0 0 0 0 0 0 7.6828 3.3937 0.2365 H 0 0 0 0 0 0 7.8963 3.1155 1.9823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 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 49 1 0 0 0 15 50 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 30 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 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03852422 > 9.87954 > 9.96549e-05 > 1 $$$$ ZINC03852800 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 5.4291 16.2986 -0.8036 C 0 0 0 0 0 0 4.2313 15.6737 -1.3606 N 0 0 0 0 0 0 3.3958 16.5762 -2.1498 C 0 0 0 0 0 0 3.9295 14.3625 -1.1728 C 0 0 0 0 0 0 4.5862 13.5985 -0.1793 C 0 0 0 0 0 0 4.2689 12.2409 0.0188 C 0 0 0 0 0 0 3.2859 11.6103 -0.7679 C 0 0 0 0 0 0 2.6333 12.3629 -1.7680 C 0 0 0 0 0 0 2.9500 13.7202 -1.9662 C 0 0 0 0 0 0 2.9613 10.1965 -0.5033 C 0 0 0 0 0 0 1.7325 9.6279 -0.4497 C 0 0 0 0 0 0 1.6839 8.1796 -0.1713 C 0 0 0 0 0 0 2.6266 7.5329 0.2909 O 0 0 0 0 0 0 0.5226 7.5669 -0.4201 N 0 0 0 0 0 0 0.3569 6.2089 -0.1621 N 0 0 0 0 0 0 -0.8536 5.5482 -0.3005 C 0 0 0 0 0 0 -1.9894 6.1480 -0.7047 C 0 0 0 0 0 0 -0.8211 4.1259 0.0885 C 0 0 0 0 0 0 0.2687 3.3062 -0.2806 C 0 0 0 0 0 0 0.2959 1.9465 0.0810 C 0 0 0 0 0 0 -0.7706 1.3911 0.8128 C 0 0 0 0 0 0 -1.8760 2.1892 1.1869 C 0 0 0 0 0 0 -1.8888 3.5538 0.8155 C 0 0 0 0 0 0 -2.9978 1.6089 1.9527 N 0 3 0 0 0 0 -2.9365 0.4227 2.2608 O 0 0 0 0 0 0 -3.9398 2.3386 2.2457 O 0 5 0 0 0 0 0.6057 10.4688 -0.5608 N 0 0 0 0 0 0 -0.5252 10.3209 -1.2684 C 0 0 0 0 0 0 -0.7966 9.3392 -1.9556 O 0 0 0 0 0 0 -1.4335 11.5137 -1.2516 C 0 0 0 0 0 0 -1.5717 12.3161 -0.0931 C 0 0 0 0 0 0 -2.4387 13.4270 -0.0984 C 0 0 0 0 0 0 -3.1788 13.7376 -1.2555 C 0 0 0 0 0 0 -3.0586 12.9346 -2.4045 C 0 0 0 0 0 0 -2.1938 11.8252 -2.4005 C 0 0 0 0 0 0 -3.7743 13.2305 -3.5138 F 0 0 0 0 0 0 6.2986 15.6521 -0.9308 H 0 0 0 0 0 0 5.6636 17.2450 -1.2925 H 0 0 0 0 0 0 5.2977 16.4940 0.2614 H 0 0 0 0 0 0 2.3395 16.4266 -1.9223 H 0 0 0 0 0 0 3.6188 17.6243 -1.9463 H 0 0 0 0 0 0 3.5471 16.4014 -3.2158 H 0 0 0 0 0 0 5.3365 14.0423 0.4566 H 0 0 0 0 0 0 4.7821 11.6864 0.7912 H 0 0 0 0 0 0 1.8985 11.9013 -2.4109 H 0 0 0 0 0 0 2.4360 14.2525 -2.7517 H 0 0 0 0 0 0 3.8326 9.5676 -0.3659 H 0 0 0 0 0 0 -0.2234 8.0299 -0.9348 H 0 0 0 0 0 0 1.1684 5.7470 0.2362 H 0 0 0 0 0 0 -2.0299 7.1932 -0.9704 H 0 0 0 0 0 0 -2.9147 5.5963 -0.7852 H 0 0 0 0 0 0 1.0862 3.7152 -0.8575 H 0 0 0 0 0 0 1.1337 1.3278 -0.2078 H 0 0 0 0 0 0 -0.7409 0.3456 1.0850 H 0 0 0 0 0 0 -2.7260 4.1724 1.1045 H 0 0 0 0 0 0 0.7435 11.3945 -0.1864 H 0 0 0 0 0 0 -1.0278 12.0844 0.8121 H 0 0 0 0 0 0 -2.5426 14.0391 0.7862 H 0 0 0 0 0 0 -3.8461 14.5869 -1.2651 H 0 0 0 0 0 0 -2.1151 11.2134 -3.2883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03852800 > -7.28956 > 7.9353e-05 > 1 $$$$ ZINC03852945 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -7.1365 -11.8114 -1.6960 C 0 0 0 0 0 0 -7.1525 -10.4232 -1.0712 C 0 0 0 0 0 0 -6.7138 -10.2705 0.0653 O 0 0 0 0 0 0 -7.6820 -9.4455 -1.8261 N 0 0 0 0 0 0 -7.8189 -8.0641 -1.5222 C 0 0 0 0 0 0 -8.8145 -7.3393 -2.2097 C 0 0 0 0 0 0 -8.9906 -5.9627 -1.9712 C 0 0 0 0 0 0 -8.1594 -5.2802 -1.0546 C 0 0 0 0 0 0 -7.1548 -6.0047 -0.3741 C 0 0 0 0 0 0 -6.9821 -7.3824 -0.6078 C 0 0 0 0 0 0 -8.3708 -3.8926 -0.8098 N 0 0 0 0 0 0 -7.4494 -2.9341 -0.5440 C 0 0 0 0 0 0 -6.2332 -3.1109 -0.4913 O 0 0 0 0 0 0 -8.2041 -1.6907 -0.3779 C 0 0 0 0 0 0 -7.7004 -0.4568 -0.1356 C 0 0 0 0 0 0 -6.3148 -0.0438 0.1485 C 0 0 0 0 0 0 -5.5086 -0.7168 1.0882 C 0 0 0 0 0 0 -4.1941 -0.2862 1.3409 C 0 0 0 0 0 0 -3.6640 0.8355 0.6594 C 0 0 0 0 0 0 -4.4658 1.5242 -0.2776 C 0 0 0 0 0 0 -5.7890 1.0786 -0.5225 C 0 0 0 0 0 0 -3.8924 2.6117 -0.9060 O 0 0 0 0 0 0 -4.6482 3.2946 -1.8946 C 0 0 0 0 0 0 -2.3880 1.3170 0.8529 O 0 0 0 0 0 0 -1.5181 0.6191 1.7417 C 0 0 0 0 0 0 -0.1517 1.3086 1.7529 C 0 0 0 0 0 0 0.7224 0.9034 2.5165 O 0 0 0 0 0 0 -0.0189 2.3389 0.8998 N 0 0 0 0 0 0 1.0828 3.1993 0.6436 C 0 0 0 0 0 0 0.8553 4.2848 -0.2299 C 0 0 0 0 0 0 1.8935 5.1833 -0.5432 C 0 0 0 0 0 0 3.1734 5.0027 0.0131 C 0 0 0 0 0 0 3.4123 3.9212 0.8813 C 0 0 0 0 0 0 2.3750 3.0216 1.1959 C 0 0 0 0 0 0 -9.5948 -2.0247 -0.5743 C 0 0 0 0 0 0 -10.6551 -1.2053 -0.4681 C 0 0 0 0 0 0 -9.6504 -3.3574 -0.8618 N 0 0 0 0 0 0 -10.4015 -3.9161 -0.4823 H 0 0 0 0 0 0 -6.5813 -11.8045 -2.6338 H 0 0 0 0 0 0 -6.6561 -12.5231 -1.0237 H 0 0 0 0 0 0 -8.1520 -12.1580 -1.8867 H 0 0 0 0 0 0 -8.0761 -9.7420 -2.7038 H 0 0 0 0 0 0 -9.4582 -7.8330 -2.9227 H 0 0 0 0 0 0 -9.7585 -5.4299 -2.5125 H 0 0 0 0 0 0 -6.5049 -5.5128 0.3353 H 0 0 0 0 0 0 -6.1931 -7.8962 -0.0783 H 0 0 0 0 0 0 -8.4058 0.3559 -0.0669 H 0 0 0 0 0 0 -5.8937 -1.5743 1.6205 H 0 0 0 0 0 0 -3.6140 -0.8385 2.0635 H 0 0 0 0 0 0 -6.4229 1.5838 -1.2338 H 0 0 0 0 0 0 -4.9202 2.6320 -2.7174 H 0 0 0 0 0 0 -5.5507 3.7371 -1.4710 H 0 0 0 0 0 0 -4.0483 4.1046 -2.3092 H 0 0 0 0 0 0 -1.3836 -0.4149 1.4208 H 0 0 0 0 0 0 -1.9198 0.6211 2.7560 H 0 0 0 0 0 0 -0.8693 2.5206 0.3828 H 0 0 0 0 0 0 -0.1209 4.4391 -0.6666 H 0 0 0 0 0 0 1.7073 6.0115 -1.2112 H 0 0 0 0 0 0 3.9713 5.6910 -0.2263 H 0 0 0 0 0 0 4.3939 3.7772 1.3087 H 0 0 0 0 0 0 2.6006 2.2023 1.8609 H 0 0 0 0 0 0 -10.5486 -0.1589 -0.2230 H 0 0 0 0 0 0 -11.6601 -1.5675 -0.6294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 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 35 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 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 50 1 0 0 0 22 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 M END > ZINC03852945 > 47.5852 > 6.07825e-05 > 1 $$$$ ZINC03853009 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 9.4440 6.5800 -1.5627 C 0 0 0 0 0 0 8.5915 7.4992 -2.4472 C 0 0 0 0 0 0 7.3773 7.9189 -1.7752 N 0 0 0 0 0 0 7.0000 9.1839 -1.3809 C 0 0 0 0 0 0 5.7692 9.0747 -0.7984 C 0 0 0 0 0 0 5.4652 7.6868 -0.8858 C 0 0 0 0 0 0 6.4333 7.0040 -1.4763 N 0 0 0 0 0 0 4.1998 7.1701 -0.3520 C 0 0 0 0 0 0 3.7739 5.8890 -0.3465 C 0 0 0 0 0 0 2.4913 5.5048 0.2177 C 0 0 0 0 0 0 1.6819 6.2983 0.7009 O 0 0 0 0 0 0 2.2665 4.1756 0.1423 N 0 0 0 0 0 0 3.2421 3.3970 -0.4764 C 0 0 0 0 0 0 3.1261 2.1151 -0.6312 N 0 0 0 0 0 0 2.0016 1.3956 -0.2189 C 0 0 0 0 0 0 1.0137 2.0184 0.4740 C 0 0 0 0 0 0 1.0981 3.5154 0.7727 C 0 0 1 0 0 0 0.2286 3.9566 0.2803 H 0 0 0 0 0 0 0.9608 3.8010 2.2710 C 0 0 0 0 0 0 2.0748 3.6651 3.1286 C 0 0 0 0 0 0 1.9351 3.8946 4.5093 C 0 0 0 0 0 0 0.6807 4.2500 5.0349 C 0 0 0 0 0 0 -0.4452 4.3828 4.2001 C 0 0 0 0 0 0 -0.2947 4.1583 2.8098 C 0 0 0 0 0 0 -1.6331 4.7219 4.8147 O 0 0 0 0 0 0 -2.7991 4.7934 4.0065 C 0 0 0 0 0 0 0.5279 4.4650 6.3693 O 0 0 0 0 0 0 -0.2004 1.3173 0.8841 C 0 0 0 0 0 0 -1.3258 1.6116 0.4842 O 0 0 0 0 0 0 0.0542 0.3694 1.8044 N 0 0 0 0 0 0 -0.8510 -0.5084 2.4571 C 0 0 0 0 0 0 -2.1013 -0.8860 1.9104 C 0 0 0 0 0 0 -2.9391 -1.7798 2.6053 C 0 0 0 0 0 0 -2.5348 -2.3094 3.8451 C 0 0 0 0 0 0 -1.2882 -1.9471 4.3886 C 0 0 0 0 0 0 -0.4486 -1.0541 3.6950 C 0 0 0 0 0 0 1.9938 -0.0726 -0.6223 C 0 0 0 0 0 0 4.5983 4.4622 -0.9704 S 0 0 0 0 0 0 9.7237 7.0772 -0.6338 H 0 0 0 0 0 0 8.8990 5.6716 -1.3029 H 0 0 0 0 0 0 10.3589 6.2835 -2.0751 H 0 0 0 0 0 0 8.3145 6.9876 -3.3699 H 0 0 0 0 0 0 9.1608 8.3844 -2.7321 H 0 0 0 0 0 0 7.6320 10.0446 -1.5436 H 0 0 0 0 0 0 5.1748 9.8690 -0.3727 H 0 0 0 0 0 0 3.5517 7.9195 0.0813 H 0 0 0 0 0 0 3.0402 3.3826 2.7352 H 0 0 0 0 0 0 2.7855 3.7959 5.1677 H 0 0 0 0 0 0 -1.1350 4.2444 2.1376 H 0 0 0 0 0 0 -2.7105 5.5721 3.2477 H 0 0 0 0 0 0 -3.0080 3.8385 3.5216 H 0 0 0 0 0 0 -3.6571 5.0395 4.6318 H 0 0 0 0 0 0 -0.3769 4.7038 6.5216 H 0 0 0 0 0 0 1.0096 0.3299 2.1207 H 0 0 0 0 0 0 -2.4348 -0.5062 0.9559 H 0 0 0 0 0 0 -3.8933 -2.0594 2.1830 H 0 0 0 0 0 0 -3.1798 -2.9940 4.3773 H 0 0 0 0 0 0 -0.9758 -2.3533 5.3398 H 0 0 0 0 0 0 0.5028 -0.7853 4.1307 H 0 0 0 0 0 0 1.0458 -0.3480 -1.0862 H 0 0 0 0 0 0 2.7830 -0.2842 -1.3452 H 0 0 0 0 0 0 2.1576 -0.7148 0.2432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 38 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 2 0 0 0 13 38 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 28 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 47 1 0 0 0 21 22 1 0 0 0 21 48 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 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03853009 > 17_R_12_16_19_18 > 1.44237 > 7.64106e-05 > 1 > 17_R_12_16_19_18 $$$$ ZINC03853010 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -1.6745 -9.8675 4.5033 C 0 0 0 0 0 0 -0.2586 -9.4017 4.8671 C 0 0 0 0 0 0 -0.2090 -7.9749 5.1190 N 0 0 0 0 0 0 0.0751 -7.3133 6.2936 C 0 0 0 0 0 0 0.0084 -5.9748 6.0291 C 0 0 0 0 0 0 -0.3225 -5.9097 4.6462 C 0 0 0 0 0 0 -0.4465 -7.1134 4.1095 N 0 0 0 0 0 0 -0.4875 -4.6109 3.9837 C 0 0 0 0 0 0 -0.8148 -4.3835 2.6938 C 0 0 0 0 0 0 -0.9445 -3.0400 2.1560 C 0 0 0 0 0 0 -0.8014 -2.0118 2.8197 O 0 0 0 0 0 0 -1.2584 -3.0330 0.8429 N 0 0 0 0 0 0 -1.4441 -4.2672 0.2240 C 0 0 0 0 0 0 -1.7736 -4.3863 -1.0242 N 0 0 0 0 0 0 -2.0012 -3.2909 -1.8610 C 0 0 0 0 0 0 -1.7727 -2.0314 -1.4078 C 0 0 0 0 0 0 -1.3076 -1.7945 0.0292 C 0 0 2 0 0 0 -2.0915 -1.1888 0.4893 H 0 0 0 0 0 0 -0.0164 -0.9722 0.0766 C 0 0 0 0 0 0 1.2349 -1.5960 -0.1234 C 0 0 0 0 0 0 2.4150 -0.8306 -0.1137 C 0 0 0 0 0 0 2.3445 0.5591 0.0858 C 0 0 0 0 0 0 1.1076 1.2033 0.2786 C 0 0 0 0 0 0 -0.0756 0.4246 0.2759 C 0 0 0 0 0 0 1.1443 2.5715 0.4523 O 0 0 0 0 0 0 -0.0942 3.2557 0.5783 C 0 0 0 0 0 0 3.4762 1.3138 0.0874 O 0 0 0 0 0 0 -2.0414 -0.8551 -2.2312 C 0 0 0 0 0 0 -2.8764 0.0014 -1.9448 O 0 0 0 0 0 0 -1.2156 -0.7856 -3.2913 N 0 0 0 0 0 0 -1.1483 0.2031 -4.3081 C 0 0 0 0 0 0 -2.2431 1.0248 -4.6697 C 0 0 0 0 0 0 -2.1095 1.9704 -5.7049 C 0 0 0 0 0 0 -0.8878 2.0992 -6.3919 C 0 0 0 0 0 0 0.2009 1.2774 -6.0451 C 0 0 0 0 0 0 0.0691 0.3307 -5.0108 C 0 0 0 0 0 0 -2.5207 -3.6389 -3.2493 C 0 0 0 0 0 0 -1.1453 -5.5634 1.4276 S 0 0 0 0 0 0 -2.3810 -9.6381 5.3011 H 0 0 0 0 0 0 -2.0268 -9.3761 3.5955 H 0 0 0 0 0 0 -1.6995 -10.9431 4.3299 H 0 0 0 0 0 0 0.4361 -9.6325 4.0584 H 0 0 0 0 0 0 0.0970 -9.9288 5.7530 H 0 0 0 0 0 0 0.2959 -7.8437 7.2083 H 0 0 0 0 0 0 0.1721 -5.1628 6.7215 H 0 0 0 0 0 0 -0.3194 -3.7533 4.6206 H 0 0 0 0 0 0 1.2979 -2.6617 -0.2875 H 0 0 0 0 0 0 3.3741 -1.3045 -0.2620 H 0 0 0 0 0 0 -1.0435 0.8819 0.4144 H 0 0 0 0 0 0 -0.6389 2.9328 1.4666 H 0 0 0 0 0 0 0.0926 4.3249 0.6776 H 0 0 0 0 0 0 -0.7216 3.1114 -0.3026 H 0 0 0 0 0 0 3.2232 2.2133 0.2483 H 0 0 0 0 0 0 -0.5043 -1.4979 -3.3233 H 0 0 0 0 0 0 -3.1968 0.9421 -4.1696 H 0 0 0 0 0 0 -2.9486 2.5964 -5.9716 H 0 0 0 0 0 0 -0.7871 2.8264 -7.1849 H 0 0 0 0 0 0 1.1392 1.3743 -6.5719 H 0 0 0 0 0 0 0.9175 -0.2881 -4.7569 H 0 0 0 0 0 0 -1.7517 -3.4764 -4.0045 H 0 0 0 0 0 0 -2.8217 -4.6861 -3.3036 H 0 0 0 0 0 0 -3.3933 -3.0364 -3.5052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 38 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 2 0 0 0 13 38 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 28 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 47 1 0 0 0 21 22 1 0 0 0 21 48 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 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03853010 > 17_S_12_16_19_18 > 1.44279 > 8.02394e-05 > 1 > 17_S_12_16_19_18 $$$$ ZINC03853016 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -6.0474 8.7578 -3.1917 C 0 0 0 0 0 0 -6.1876 8.5108 -1.6824 C 0 0 0 0 0 0 -7.0131 9.5081 -1.0118 N 0 0 0 0 0 0 -8.0264 9.3615 -0.0765 C 0 0 0 0 0 0 -8.5080 10.5968 0.2428 C 0 0 0 0 0 0 -7.6885 11.4694 -0.5258 C 0 0 0 0 0 0 -6.8044 10.8199 -1.2675 N 0 0 0 0 0 0 -8.5469 8.1370 0.4589 C 0 0 0 0 0 0 -7.9386 7.0766 1.0304 C 0 0 0 0 0 0 -6.5227 6.9816 1.3537 C 0 0 0 0 0 0 -5.7281 7.9207 1.3397 O 0 0 0 0 0 0 -6.1575 5.7244 1.6726 N 0 0 0 0 0 0 -7.1709 4.7835 1.8267 C 0 0 0 0 0 0 -6.9373 3.5517 2.1563 N 0 0 0 0 0 0 -5.6492 3.0624 2.3994 C 0 0 0 0 0 0 -4.5669 3.8462 2.1518 C 0 0 0 0 0 0 -4.7466 5.2810 1.6583 C 0 0 1 0 0 0 -4.2262 5.9093 2.3849 H 0 0 0 0 0 0 -4.1082 5.5141 0.2870 C 0 0 0 0 0 0 -4.5187 4.7396 -0.8203 C 0 0 0 0 0 0 -3.9740 4.9838 -2.0936 C 0 0 0 0 0 0 -3.0299 6.0110 -2.2630 C 0 0 0 0 0 0 -2.6139 6.8015 -1.1751 C 0 0 0 0 0 0 -3.1523 6.5372 0.1080 C 0 0 0 0 0 0 -1.7023 7.7991 -1.4500 O 0 0 0 0 0 0 -1.4360 8.7473 -0.4262 C 0 0 0 0 0 0 -2.5100 6.2718 -3.4922 O 0 0 0 0 0 0 -3.2050 3.4004 2.4327 C 0 0 0 0 0 0 -2.4675 3.9425 3.2533 O 0 0 0 0 0 0 -2.8402 2.3724 1.6445 N 0 0 0 0 0 0 -1.6116 1.6605 1.6092 C 0 0 0 0 0 0 -0.7100 1.6026 2.6996 C 0 0 0 0 0 0 0.4800 0.8562 2.5982 C 0 0 0 0 0 0 0.7775 0.1562 1.4140 C 0 0 0 0 0 0 -0.1196 0.2002 0.3304 C 0 0 0 0 0 0 -1.3103 0.9455 0.4300 C 0 0 0 0 0 0 -5.5925 1.6444 2.9507 C 0 0 0 0 0 0 -8.7450 5.5830 1.4850 S 0 0 0 0 0 0 -5.5489 9.7066 -3.3922 H 0 0 0 0 0 0 -5.4545 7.9706 -3.6579 H 0 0 0 0 0 0 -7.0221 8.7817 -3.6787 H 0 0 0 0 0 0 -5.2031 8.5131 -1.2133 H 0 0 0 0 0 0 -6.6170 7.5233 -1.5207 H 0 0 0 0 0 0 -9.3036 10.8464 0.9274 H 0 0 0 0 0 0 -7.7111 12.5487 -0.5715 H 0 0 0 0 0 0 -9.6078 8.0295 0.2908 H 0 0 0 0 0 0 -5.2600 3.9628 -0.7015 H 0 0 0 0 0 0 -4.2860 4.3957 -2.9443 H 0 0 0 0 0 0 -2.8661 7.1290 0.9643 H 0 0 0 0 0 0 -2.3512 9.2329 -0.0831 H 0 0 0 0 0 0 -0.9325 8.2843 0.4235 H 0 0 0 0 0 0 -0.7776 9.5237 -0.8156 H 0 0 0 0 0 0 -1.9070 6.9987 -3.4046 H 0 0 0 0 0 0 -3.5150 2.1131 0.9439 H 0 0 0 0 0 0 -0.9130 2.1186 3.6263 H 0 0 0 0 0 0 1.1644 0.8216 3.4334 H 0 0 0 0 0 0 1.6921 -0.4144 1.3380 H 0 0 0 0 0 0 0.1070 -0.3370 -0.5791 H 0 0 0 0 0 0 -1.9837 0.9693 -0.4144 H 0 0 0 0 0 0 -4.9367 1.5867 3.8206 H 0 0 0 0 0 0 -6.5808 1.3068 3.2661 H 0 0 0 0 0 0 -5.2302 0.9472 2.1952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 38 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 2 0 0 0 13 38 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 28 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 47 1 0 0 0 21 22 1 0 0 0 21 48 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 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03853016 > 17_R_12_16_19_18 > 17.0044 > 0.000109933 > 1 > 17_R_12_16_19_18 $$$$ ZINC03853017 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 4.3679 1.9410 -7.7113 C 0 0 0 0 0 0 5.7280 1.9792 -7.0046 C 0 0 0 0 0 0 5.9195 3.2281 -6.2881 N 0 0 0 0 0 0 5.5877 3.5735 -4.9909 C 0 0 0 0 0 0 5.9861 4.8643 -4.7817 C 0 0 0 0 0 0 6.5387 5.2426 -6.0372 C 0 0 0 0 0 0 6.4942 4.2665 -6.9303 N 0 0 0 0 0 0 4.9636 2.6849 -4.0528 C 0 0 0 0 0 0 4.7782 2.7629 -2.7171 C 0 0 0 0 0 0 4.0802 1.7282 -1.9682 C 0 0 0 0 0 0 3.6255 0.6994 -2.4698 O 0 0 0 0 0 0 3.9970 2.0059 -0.6497 N 0 0 0 0 0 0 4.6030 3.1781 -0.2050 C 0 0 0 0 0 0 4.6107 3.5395 1.0394 N 0 0 0 0 0 0 4.0385 2.7739 2.0590 C 0 0 0 0 0 0 3.3426 1.6484 1.7537 C 0 0 0 0 0 0 3.2124 1.1841 0.3029 C 0 0 1 0 0 0 3.6801 0.1975 0.2730 H 0 0 0 0 0 0 1.7471 1.0016 -0.1021 C 0 0 0 0 0 0 0.9663 2.1174 -0.4768 C 0 0 0 0 0 0 -0.3884 1.9491 -0.8157 C 0 0 0 0 0 0 -0.9658 0.6683 -0.7709 C 0 0 0 0 0 0 -0.2089 -0.4567 -0.3919 C 0 0 0 0 0 0 1.1567 -0.2806 -0.0597 C 0 0 0 0 0 0 -0.8714 -1.6667 -0.3671 O 0 0 0 0 0 0 -0.1504 -2.8070 0.0776 C 0 0 0 0 0 0 -2.2771 0.4922 -1.0865 O 0 0 0 0 0 0 2.7716 0.7898 2.7885 C 0 0 0 0 0 0 3.1162 -0.3766 2.9716 O 0 0 0 0 0 0 1.7786 1.4023 3.4586 N 0 0 0 0 0 0 0.9735 0.9022 4.5159 C 0 0 0 0 0 0 1.3848 -0.1381 5.3837 C 0 0 0 0 0 0 0.5413 -0.5682 6.4263 C 0 0 0 0 0 0 -0.7140 0.0394 6.6168 C 0 0 0 0 0 0 -1.1241 1.0819 5.7649 C 0 0 0 0 0 0 -0.2817 1.5140 4.7222 C 0 0 0 0 0 0 4.2819 3.2948 3.4688 C 0 0 0 0 0 0 5.3144 4.0279 -1.6172 S 0 0 0 0 0 0 3.5481 2.0287 -6.9982 H 0 0 0 0 0 0 4.2792 2.7606 -8.4254 H 0 0 0 0 0 0 4.2387 1.0069 -8.2579 H 0 0 0 0 0 0 6.5315 1.8688 -7.7345 H 0 0 0 0 0 0 5.8283 1.1463 -6.3087 H 0 0 0 0 0 0 5.8959 5.4685 -3.8942 H 0 0 0 0 0 0 6.9684 6.1911 -6.3258 H 0 0 0 0 0 0 4.5398 1.8104 -4.5271 H 0 0 0 0 0 0 1.3982 3.1068 -0.5038 H 0 0 0 0 0 0 -0.9883 2.7989 -1.1067 H 0 0 0 0 0 0 1.7686 -1.1173 0.2414 H 0 0 0 0 0 0 0.6918 -3.0269 -0.5799 H 0 0 0 0 0 0 0.2125 -2.6769 1.0984 H 0 0 0 0 0 0 -0.8087 -3.6755 0.0705 H 0 0 0 0 0 0 -2.4726 -0.4323 -1.0091 H 0 0 0 0 0 0 1.5302 2.3147 3.1121 H 0 0 0 0 0 0 2.3466 -0.6166 5.2711 H 0 0 0 0 0 0 0.8611 -1.3656 7.0812 H 0 0 0 0 0 0 -1.3602 -0.2932 7.4165 H 0 0 0 0 0 0 -2.0869 1.5499 5.9102 H 0 0 0 0 0 0 -0.6165 2.3130 4.0767 H 0 0 0 0 0 0 4.6420 2.5009 4.1247 H 0 0 0 0 0 0 5.0350 4.0842 3.4706 H 0 0 0 0 0 0 3.3677 3.7092 3.8939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 38 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 2 0 0 0 13 38 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 28 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 47 1 0 0 0 21 22 1 0 0 0 21 48 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 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03853017 > 17_R_12_16_19_18 > 12.966 > 7.11749e-05 > 1 > 17_R_12_16_19_18 $$$$ ZINC03853018 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 0.6823 -1.8733 -4.1490 C 0 0 0 0 0 0 0.3605 -1.4578 -2.7058 C 0 0 0 0 0 0 0.2686 -2.5965 -1.8052 N 0 0 0 0 0 0 0.8994 -2.8394 -0.5982 C 0 0 0 0 0 0 0.5076 -4.0619 -0.1383 C 0 0 0 0 0 0 -0.4228 -4.4914 -1.1256 C 0 0 0 0 0 0 -0.5572 -3.6211 -2.1152 N 0 0 0 0 0 0 1.8644 -2.0052 0.0529 C 0 0 0 0 0 0 1.7985 -0.7334 0.4994 C 0 0 0 0 0 0 0.6131 0.1164 0.5006 C 0 0 0 0 0 0 -0.4908 -0.2136 0.0723 O 0 0 0 0 0 0 0.8561 1.3378 1.0216 N 0 0 0 0 0 0 2.1523 1.5994 1.4604 C 0 0 0 0 0 0 2.5100 2.7396 1.9608 N 0 0 0 0 0 0 1.6409 3.8299 2.0631 C 0 0 0 0 0 0 0.3264 3.6803 1.7666 C 0 0 0 0 0 0 -0.2111 2.3387 1.2642 C 0 0 2 0 0 0 -0.6429 2.5460 0.2824 H 0 0 0 0 0 0 -1.3328 1.8131 2.1627 C 0 0 0 0 0 0 -2.6740 1.8569 1.7272 C 0 0 0 0 0 0 -3.7066 1.4301 2.5818 C 0 0 0 0 0 0 -3.3991 0.9572 3.8695 C 0 0 0 0 0 0 -2.0666 0.8953 4.3202 C 0 0 0 0 0 0 -1.0322 1.3296 3.4559 C 0 0 0 0 0 0 -1.8681 0.4199 5.5999 O 0 0 0 0 0 0 -0.5322 0.2931 6.0648 C 0 0 0 0 0 0 -4.3893 0.5552 4.7109 O 0 0 0 0 0 0 -0.5674 4.8339 1.7610 C 0 0 0 0 0 0 -0.5935 5.6836 0.8728 O 0 0 0 0 0 0 -1.3594 4.8386 2.8472 N 0 0 0 0 0 0 -2.3976 5.7421 3.1883 C 0 0 0 0 0 0 -2.4139 7.0965 2.7783 C 0 0 0 0 0 0 -3.4675 7.9433 3.1739 C 0 0 0 0 0 0 -4.5063 7.4485 3.9851 C 0 0 0 0 0 0 -4.4892 6.1048 4.4044 C 0 0 0 0 0 0 -3.4363 5.2565 4.0113 C 0 0 0 0 0 0 2.2792 5.1357 2.5129 C 0 0 0 0 0 0 3.1491 0.1261 1.2203 S 0 0 0 0 0 0 1.6159 -2.4338 -4.1970 H 0 0 0 0 0 0 -0.1062 -2.5031 -4.5626 H 0 0 0 0 0 0 0.7790 -0.9999 -4.7933 H 0 0 0 0 0 0 -0.5870 -0.9189 -2.6673 H 0 0 0 0 0 0 1.1285 -0.7760 -2.3441 H 0 0 0 0 0 0 0.8169 -4.5672 0.7633 H 0 0 0 0 0 0 -0.9948 -5.4076 -1.1592 H 0 0 0 0 0 0 2.8282 -2.4828 0.1445 H 0 0 0 0 0 0 -2.9207 2.2229 0.7405 H 0 0 0 0 0 0 -4.7345 1.4663 2.2509 H 0 0 0 0 0 0 -0.0004 1.3119 3.7709 H 0 0 0 0 0 0 -0.0331 1.2619 6.1125 H 0 0 0 0 0 0 -0.5394 -0.1229 7.0723 H 0 0 0 0 0 0 0.0477 -0.3821 5.4339 H 0 0 0 0 0 0 -3.9956 0.2328 5.5102 H 0 0 0 0 0 0 -1.2934 4.0143 3.4236 H 0 0 0 0 0 0 -1.6250 7.5046 2.1635 H 0 0 0 0 0 0 -3.4765 8.9748 2.8531 H 0 0 0 0 0 0 -5.3150 8.0993 4.2855 H 0 0 0 0 0 0 -5.2858 5.7224 5.0262 H 0 0 0 0 0 0 -3.4437 4.2259 4.3379 H 0 0 0 0 0 0 3.3370 5.0021 2.7429 H 0 0 0 0 0 0 2.2023 5.8892 1.7277 H 0 0 0 0 0 0 1.7891 5.5198 3.4081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 38 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 2 0 0 0 13 38 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 28 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 47 1 0 0 0 21 22 1 0 0 0 21 48 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 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03853018 > 17_S_12_16_19_18 > 19.7556 > 8.23291e-05 > 1 > 17_S_12_16_19_18 $$$$ ZINC03853019 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 3.0254 -2.0463 2.9173 C 0 0 0 0 0 0 2.4330 -0.7834 3.5536 C 0 0 0 0 0 0 1.7255 0.0231 2.5745 N 0 0 0 0 0 0 2.1852 1.0331 1.7494 C 0 0 0 0 0 0 1.1283 1.4930 1.0144 C 0 0 0 0 0 0 0.0489 0.6730 1.4471 C 0 0 0 0 0 0 0.4102 -0.2010 2.3733 N 0 0 0 0 0 0 3.5402 1.5051 1.7281 C 0 0 0 0 0 0 4.1095 2.5992 1.1773 C 0 0 0 0 0 0 5.5386 2.8601 1.2681 C 0 0 0 0 0 0 6.3364 2.1364 1.8651 O 0 0 0 0 0 0 5.9010 3.9994 0.6408 N 0 0 0 0 0 0 4.8883 4.7560 0.0575 C 0 0 0 0 0 0 5.1079 5.8801 -0.5485 N 0 0 0 0 0 0 6.3770 6.4555 -0.6530 C 0 0 0 0 0 0 7.4678 5.7822 -0.2019 C 0 0 0 0 0 0 7.3136 4.4146 0.4658 C 0 0 2 0 0 0 7.6908 4.5491 1.4820 H 0 0 0 0 0 0 8.1901 3.3509 -0.2009 C 0 0 0 0 0 0 7.7714 2.7309 -1.3987 C 0 0 0 0 0 0 8.5915 1.7726 -2.0215 C 0 0 0 0 0 0 9.8333 1.4403 -1.4527 C 0 0 0 0 0 0 10.2748 2.0523 -0.2641 C 0 0 0 0 0 0 9.4405 3.0113 0.3608 C 0 0 0 0 0 0 11.5131 1.6661 0.2063 O 0 0 0 0 0 0 12.0035 2.3011 1.3784 C 0 0 0 0 0 0 10.6398 0.5207 -2.0478 O 0 0 0 0 0 0 8.8119 6.3560 -0.2500 C 0 0 0 0 0 0 9.5034 6.5425 0.7496 O 0 0 0 0 0 0 9.2110 6.6073 -1.5109 N 0 0 0 0 0 0 10.4348 7.1545 -1.9824 C 0 0 0 0 0 0 11.6327 7.1725 -1.2269 C 0 0 0 0 0 0 12.8106 7.7164 -1.7750 C 0 0 0 0 0 0 12.8074 8.2398 -3.0814 C 0 0 0 0 0 0 11.6241 8.2146 -3.8425 C 0 0 0 0 0 0 10.4454 7.6709 -3.2963 C 0 0 0 0 0 0 6.3973 7.8464 -1.2730 C 0 0 0 0 0 0 3.3256 3.9060 0.2971 S 0 0 0 0 0 0 3.7401 -1.7969 2.1328 H 0 0 0 0 0 0 3.5419 -2.6523 3.6615 H 0 0 0 0 0 0 2.2413 -2.6603 2.4725 H 0 0 0 0 0 0 3.2122 -0.1808 4.0204 H 0 0 0 0 0 0 1.7376 -1.0566 4.3487 H 0 0 0 0 0 0 1.1046 2.2734 0.2720 H 0 0 0 0 0 0 -0.9806 0.6858 1.1187 H 0 0 0 0 0 0 4.2239 0.8286 2.2224 H 0 0 0 0 0 0 6.8232 2.9868 -1.8478 H 0 0 0 0 0 0 8.2738 1.2933 -2.9358 H 0 0 0 0 0 0 9.7454 3.5062 1.2703 H 0 0 0 0 0 0 12.9930 1.9096 1.6139 H 0 0 0 0 0 0 12.1006 3.3788 1.2376 H 0 0 0 0 0 0 11.3591 2.1055 2.2366 H 0 0 0 0 0 0 11.4189 0.4303 -1.5154 H 0 0 0 0 0 0 8.5195 6.4166 -2.2176 H 0 0 0 0 0 0 11.6780 6.7667 -0.2276 H 0 0 0 0 0 0 13.7190 7.7276 -1.1904 H 0 0 0 0 0 0 13.7129 8.6559 -3.4997 H 0 0 0 0 0 0 11.6211 8.6119 -4.8472 H 0 0 0 0 0 0 9.5485 7.6606 -3.8980 H 0 0 0 0 0 0 6.7698 7.8111 -2.2967 H 0 0 0 0 0 0 5.3947 8.2755 -1.3014 H 0 0 0 0 0 0 7.0236 8.5285 -0.6962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 38 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 2 0 0 0 13 38 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 28 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 47 1 0 0 0 21 22 1 0 0 0 21 48 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 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03853019 > 17_S_12_16_19_18 > 13.2137 > 0.000158982 > 1 > 17_S_12_16_19_18 $$$$ ZINC03853314 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -5.4423 12.2527 -0.2754 C 0 0 0 0 0 0 -6.1074 11.0081 -0.1263 O 0 0 0 0 0 0 -5.3479 9.8566 -0.0780 C 0 0 0 0 0 0 -3.9304 9.8492 -0.1088 C 0 0 0 0 0 0 -3.2060 8.6414 -0.0599 C 0 0 0 0 0 0 -3.9130 7.4265 0.0353 C 0 0 0 0 0 0 -5.3188 7.4185 0.0658 C 0 0 0 0 0 0 -6.0477 8.6315 0.0085 C 0 0 0 0 0 0 -7.4255 8.6980 0.0345 O 0 0 0 0 0 0 -8.1636 7.4856 0.0639 C 0 0 0 0 0 0 -9.6570 7.8275 0.0429 C 0 0 0 0 0 0 -10.5304 6.5871 0.0774 C 0 0 0 0 0 0 -10.9019 5.9489 -1.1248 C 0 0 0 0 0 0 -11.7078 4.7942 -1.0926 C 0 0 0 0 0 0 -12.1448 4.2736 0.1408 C 0 0 0 0 0 0 -11.7752 4.9080 1.3426 C 0 0 0 0 0 0 -10.9692 6.0627 1.3115 C 0 0 0 0 0 0 -1.7333 8.6955 -0.0828 C 0 0 0 0 0 0 -0.8477 7.9493 -0.7856 C 0 0 0 0 0 0 0.5908 8.0133 -0.6905 C 0 0 0 0 0 0 1.3249 8.8441 0.0697 C 0 0 0 0 0 0 1.0880 7.0777 -1.5495 N 0 0 0 0 0 0 1.9564 7.2383 -2.0365 H 0 0 0 0 0 0 0.0429 6.4654 -2.2295 N 0 0 0 0 0 0 -1.1530 6.9612 -1.8221 C 0 0 0 0 0 0 -2.2476 6.6495 -2.2889 O 0 0 0 0 0 0 0.3007 5.4554 -3.2055 C 0 0 0 0 0 0 1.5054 5.4894 -3.9507 C 0 0 0 0 0 0 1.7874 4.4897 -4.9037 C 0 0 0 0 0 0 0.8652 3.4488 -5.1173 C 0 0 0 0 0 0 -0.3304 3.3927 -4.3788 C 0 0 0 0 0 0 -0.6103 4.3921 -3.4253 C 0 0 0 0 0 0 1.2317 2.1616 -6.3080 S 0 0 0 0 0 0 0.2698 2.2275 -7.4145 O 0 0 0 0 0 0 2.6799 2.1543 -6.5521 O 0 0 0 0 0 0 0.8941 0.7347 -5.4487 N 0 0 0 0 0 0 -6.1827 13.0508 -0.3256 H 0 0 0 0 0 0 -4.7912 12.4607 0.5745 H 0 0 0 0 0 0 -4.8595 12.2858 -1.1969 H 0 0 0 0 0 0 -3.3725 10.7696 -0.1759 H 0 0 0 0 0 0 -3.3801 6.4884 0.0838 H 0 0 0 0 0 0 -5.8135 6.4625 0.1327 H 0 0 0 0 0 0 -7.9150 6.8689 -0.8015 H 0 0 0 0 0 0 -7.9275 6.9214 0.9675 H 0 0 0 0 0 0 -9.9014 8.4660 0.8925 H 0 0 0 0 0 0 -9.8899 8.4078 -0.8506 H 0 0 0 0 0 0 -10.5693 6.3416 -2.0751 H 0 0 0 0 0 0 -11.9907 4.3079 -2.0150 H 0 0 0 0 0 0 -12.7633 3.3881 0.1650 H 0 0 0 0 0 0 -12.1101 4.5090 2.2891 H 0 0 0 0 0 0 -10.6888 6.5430 2.2380 H 0 0 0 0 0 0 -1.3270 9.3931 0.6321 H 0 0 0 0 0 0 0.8711 9.5733 0.7244 H 0 0 0 0 0 0 2.4046 8.8076 0.0569 H 0 0 0 0 0 0 2.2206 6.2857 -3.8135 H 0 0 0 0 0 0 2.7036 4.5162 -5.4761 H 0 0 0 0 0 0 -1.0258 2.5839 -4.5511 H 0 0 0 0 0 0 -1.5319 4.3281 -2.8645 H 0 0 0 0 0 0 0.8031 -0.0234 -6.1215 H 0 0 0 0 0 0 1.6611 0.5537 -4.8054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 18 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 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 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 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 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 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 35 2 0 0 0 33 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03853314 > 39.016 > 5.36795e-05 > 1 $$$$ ZINC03853494 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.7348 -2.2389 4.2624 C 0 0 0 0 0 0 -1.9312 -2.0408 5.4606 N 0 0 0 0 0 0 -0.6611 -1.5884 5.5811 C 0 0 0 0 0 0 -0.2381 -1.5739 6.8499 N 0 0 0 0 0 0 -1.2945 -2.0156 7.6099 N 0 0 0 0 0 0 -2.2730 -2.2740 6.7426 C 0 0 0 0 0 0 -3.8742 -2.8649 7.1894 S 0 0 0 0 0 0 -3.6402 -3.0178 8.9958 C 0 0 0 0 0 0 -4.8623 -3.5248 9.7629 C 0 0 0 0 0 0 -4.7432 -3.7939 10.9556 O 0 0 0 0 0 0 -6.0037 -3.6375 9.0646 N 0 0 0 0 0 0 -7.3007 -4.0645 9.4528 C 0 0 0 0 0 0 -7.6527 -4.4534 10.7678 C 0 0 0 0 0 0 -8.9676 -4.8614 11.0570 C 0 0 0 0 0 0 -9.9374 -4.8833 10.0393 C 0 0 0 0 0 0 -9.5939 -4.4967 8.7303 C 0 0 0 0 0 0 -8.2725 -4.0836 8.4260 C 0 0 0 0 0 0 -7.8605 -3.6897 7.1675 O 0 0 0 0 0 0 -8.8144 -3.6924 6.1157 C 0 0 0 0 0 0 0.1983 -1.1613 4.4787 C 0 0 0 0 0 0 1.5453 -1.5777 4.4305 C 0 0 0 0 0 0 2.3738 -1.1741 3.3659 C 0 0 0 0 0 0 1.8577 -0.3611 2.3384 C 0 0 0 0 0 0 0.5095 0.0539 2.3674 C 0 0 0 0 0 0 -0.3061 -0.3295 3.4574 C 0 0 0 0 0 0 0.0419 0.8775 1.3081 N 0 0 0 0 0 0 -1.2096 0.9829 0.8288 C 0 0 0 0 0 0 -2.1711 0.3679 1.2859 O 0 0 0 0 0 0 -1.2598 1.9369 -0.2671 C 0 0 0 0 0 0 -2.1271 1.8938 -1.3039 C 0 0 0 0 0 0 -3.1362 0.8826 -1.6783 C 0 0 0 0 0 0 -2.9322 -0.5065 -1.5113 C 0 0 0 0 0 0 -3.9292 -1.4287 -1.8845 C 0 0 0 0 0 0 -5.1430 -0.9724 -2.4311 C 0 0 0 0 0 0 -5.3566 0.4079 -2.6030 C 0 0 0 0 0 0 -4.3577 1.3276 -2.2281 C 0 0 0 0 0 0 -3.4106 -3.0841 4.3924 H 0 0 0 0 0 0 -3.3214 -1.3423 4.0600 H 0 0 0 0 0 0 -2.0960 -2.4501 3.4048 H 0 0 0 0 0 0 -2.8091 -3.6961 9.1924 H 0 0 0 0 0 0 -3.3633 -2.0463 9.4065 H 0 0 0 0 0 0 -5.9285 -3.3877 8.0872 H 0 0 0 0 0 0 -6.9352 -4.4478 11.5735 H 0 0 0 0 0 0 -9.2290 -5.1571 12.0628 H 0 0 0 0 0 0 -10.9467 -5.1969 10.2632 H 0 0 0 0 0 0 -10.3652 -4.5263 7.9768 H 0 0 0 0 0 0 -9.6406 -3.0114 6.3248 H 0 0 0 0 0 0 -8.3360 -3.3562 5.1959 H 0 0 0 0 0 0 -9.2067 -4.6942 5.9356 H 0 0 0 0 0 0 1.9418 -2.2049 5.2170 H 0 0 0 0 0 0 3.4058 -1.4930 3.3372 H 0 0 0 0 0 0 2.5064 -0.0693 1.5251 H 0 0 0 0 0 0 -1.3275 0.0128 3.5272 H 0 0 0 0 0 0 0.7480 1.3735 0.7900 H 0 0 0 0 0 0 -0.5758 2.7722 -0.2408 H 0 0 0 0 0 0 -2.0579 2.7119 -2.0057 H 0 0 0 0 0 0 -2.0070 -0.8791 -1.0987 H 0 0 0 0 0 0 -3.7612 -2.4870 -1.7483 H 0 0 0 0 0 0 -5.9090 -1.6793 -2.7155 H 0 0 0 0 0 0 -6.2882 0.7626 -3.0193 H 0 0 0 0 0 0 -4.5377 2.3846 -2.3599 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 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 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 46 1 0 0 0 17 18 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 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03853494 > -1.73775 > 7.50109e-05 > 1 $$$$ ZINC03853513 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.6240 -2.8985 4.2053 C 0 0 0 0 0 0 -1.8957 -2.5479 5.4167 N 0 0 0 0 0 0 -0.6590 -2.0147 5.5541 C 0 0 0 0 0 0 -0.3039 -1.8627 6.8346 N 0 0 0 0 0 0 -1.3736 -2.2936 7.5818 N 0 0 0 0 0 0 -2.2910 -2.6835 6.6975 C 0 0 0 0 0 0 -3.8801 -3.3232 7.1235 S 0 0 0 0 0 0 -3.7575 -3.2253 8.9454 C 0 0 0 0 0 0 -4.9977 -3.7043 9.7012 C 0 0 0 0 0 0 -5.0023 -3.6476 10.9279 O 0 0 0 0 0 0 -6.0208 -4.1537 8.9529 N 0 0 0 0 0 0 -7.2928 -4.6559 9.3403 C 0 0 0 0 0 0 -8.2642 -4.7956 8.3275 C 0 0 0 0 0 0 -9.5463 -5.2977 8.6233 C 0 0 0 0 0 0 -9.8798 -5.6776 9.9460 C 0 0 0 0 0 0 -8.9050 -5.5455 10.9530 C 0 0 0 0 0 0 -7.6226 -5.0434 10.6604 C 0 0 0 0 0 0 -11.1060 -6.1776 10.3253 O 0 0 0 0 0 0 -12.1125 -6.3092 9.3326 C 0 0 0 0 0 0 0.2325 -1.6396 4.4584 C 0 0 0 0 0 0 1.6004 -1.9805 4.5114 C 0 0 0 0 0 0 2.4598 -1.6275 3.4533 C 0 0 0 0 0 0 1.9547 -0.9417 2.3318 C 0 0 0 0 0 0 0.5866 -0.6040 2.2599 C 0 0 0 0 0 0 -0.2621 -0.9334 3.3422 C 0 0 0 0 0 0 0.1301 0.0915 1.1080 N 0 0 0 0 0 0 -1.0991 0.0789 0.5639 C 0 0 0 0 0 0 -2.0476 -0.5483 1.0319 O 0 0 0 0 0 0 -1.1455 0.9256 -0.6171 C 0 0 0 0 0 0 -1.9566 0.7387 -1.6831 C 0 0 0 0 0 0 -2.8902 -0.3590 -2.0061 C 0 0 0 0 0 0 -2.6188 -1.7133 -1.7040 C 0 0 0 0 0 0 -3.5449 -2.7220 -2.0336 C 0 0 0 0 0 0 -4.7542 -2.3882 -2.6710 C 0 0 0 0 0 0 -5.0344 -1.0436 -2.9776 C 0 0 0 0 0 0 -4.1063 -0.0371 -2.6461 C 0 0 0 0 0 0 -3.2608 -3.7653 4.3808 H 0 0 0 0 0 0 -3.2444 -2.0583 3.8922 H 0 0 0 0 0 0 -1.9307 -3.1499 3.4025 H 0 0 0 0 0 0 -2.9059 -3.8184 9.2808 H 0 0 0 0 0 0 -3.5614 -2.1928 9.2370 H 0 0 0 0 0 0 -5.8503 -4.0823 7.9602 H 0 0 0 0 0 0 -8.0371 -4.5133 7.3100 H 0 0 0 0 0 0 -10.2568 -5.3820 7.8159 H 0 0 0 0 0 0 -9.1438 -5.8352 11.9657 H 0 0 0 0 0 0 -6.9105 -4.9726 11.4682 H 0 0 0 0 0 0 -12.3643 -5.3447 8.8898 H 0 0 0 0 0 0 -11.8084 -7.0010 8.5460 H 0 0 0 0 0 0 -13.0181 -6.7081 9.7897 H 0 0 0 0 0 0 1.9889 -2.5104 5.3702 H 0 0 0 0 0 0 3.5074 -1.8876 3.5020 H 0 0 0 0 0 0 2.6278 -0.6878 1.5257 H 0 0 0 0 0 0 -1.3023 -0.6451 3.3327 H 0 0 0 0 0 0 0.8338 0.5794 0.5790 H 0 0 0 0 0 0 -0.5092 1.7979 -0.6382 H 0 0 0 0 0 0 -1.8966 1.4926 -2.4543 H 0 0 0 0 0 0 -1.6954 -1.9926 -1.2198 H 0 0 0 0 0 0 -3.3260 -3.7523 -1.7942 H 0 0 0 0 0 0 -5.4659 -3.1613 -2.9222 H 0 0 0 0 0 0 -5.9629 -0.7827 -3.4641 H 0 0 0 0 0 0 -4.3371 0.9916 -2.8818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 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 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 18 1 0 0 0 16 17 1 0 0 0 16 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 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03853513 > 2.2191 > 7.35099e-05 > 1 $$$$ ZINC03854059 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 7.6209 -2.3631 0.3936 C 0 0 0 0 0 0 6.1557 -1.9350 0.2987 C 0 0 0 0 0 0 6.1021 -0.5177 0.3612 O 0 0 0 0 0 0 4.8740 0.1047 0.2771 C 0 0 0 0 0 0 3.6477 -0.5971 0.1588 C 0 0 0 0 0 0 2.4286 0.1055 0.0783 C 0 0 0 0 0 0 2.4328 1.5050 0.1146 C 0 0 0 0 0 0 3.6399 2.2194 0.2317 C 0 0 0 0 0 0 4.8711 1.5201 0.3143 C 0 0 0 0 0 0 6.0971 2.1430 0.4315 O 0 0 0 0 0 0 6.1454 3.5612 0.4536 C 0 0 0 0 0 0 7.6090 3.9878 0.5765 C 0 0 0 0 0 0 1.1938 2.1663 0.0307 N 0 0 0 0 0 0 1.1765 3.1751 0.0453 H 0 0 0 0 0 0 0.0049 1.5461 -0.0852 C 0 0 0 0 0 0 -1.0088 2.2386 -0.1545 O 0 0 0 0 0 0 -0.0103 0.1772 -0.1081 N 0 0 0 0 0 0 1.1088 -0.6018 -0.0489 C 0 0 0 0 0 0 1.0904 -1.8365 -0.0805 O 0 0 0 0 0 0 -1.3063 -0.4951 -0.3413 C 0 0 0 0 0 0 -1.6238 -0.6722 -1.8195 C 0 0 0 0 0 0 -2.3330 0.3264 -2.5175 C 0 0 0 0 0 0 -2.6103 0.1728 -3.8899 C 0 0 0 0 0 0 -2.1875 -0.9879 -4.5798 C 0 0 0 0 0 0 -1.4645 -1.9771 -3.8786 C 0 0 0 0 0 0 -1.1879 -1.8236 -2.5062 C 0 0 0 0 0 0 -2.4592 -1.1627 -6.0466 C 0 0 0 0 0 0 -1.7121 -1.8231 -6.7661 O 0 0 0 0 0 0 -3.5857 -0.6133 -6.4953 N 0 0 0 0 0 0 -4.0567 -0.6722 -7.8645 C 0 0 0 0 0 0 -5.3448 0.1166 -8.0344 C 0 0 0 0 0 0 -5.9792 0.1795 -9.2875 C 0 0 0 0 0 0 -7.1689 0.9179 -9.4056 C 0 0 0 0 0 0 -7.6763 1.5638 -8.2661 C 0 0 0 0 0 0 -6.9736 1.4448 -7.0556 C 0 0 0 0 0 0 -5.8319 0.7390 -6.9345 N 0 0 0 0 0 0 8.2030 -1.9411 -0.4258 H 0 0 0 0 0 0 8.0656 -2.0235 1.3292 H 0 0 0 0 0 0 7.7154 -3.4480 0.3500 H 0 0 0 0 0 0 5.5915 -2.3749 1.1225 H 0 0 0 0 0 0 5.7297 -2.2924 -0.6402 H 0 0 0 0 0 0 3.6179 -1.6758 0.1272 H 0 0 0 0 0 0 3.6061 3.2972 0.2568 H 0 0 0 0 0 0 5.7198 3.9719 -0.4632 H 0 0 0 0 0 0 5.5784 3.9490 1.3013 H 0 0 0 0 0 0 8.0534 3.5941 1.4909 H 0 0 0 0 0 0 8.1940 3.6168 -0.2653 H 0 0 0 0 0 0 7.7007 5.0736 0.5978 H 0 0 0 0 0 0 -1.3401 -1.4720 0.1449 H 0 0 0 0 0 0 -2.1243 0.0517 0.1319 H 0 0 0 0 0 0 -2.6603 1.2198 -2.0038 H 0 0 0 0 0 0 -3.1419 0.9591 -4.4062 H 0 0 0 0 0 0 -1.1197 -2.8603 -4.3984 H 0 0 0 0 0 0 -0.6339 -2.5925 -1.9858 H 0 0 0 0 0 0 -4.1999 -0.1049 -5.8727 H 0 0 0 0 0 0 -3.2953 -0.2690 -8.5340 H 0 0 0 0 0 0 -4.2276 -1.7116 -8.1485 H 0 0 0 0 0 0 -5.5627 -0.3294 -10.1448 H 0 0 0 0 0 0 -7.6830 0.9875 -10.3532 H 0 0 0 0 0 0 -8.5878 2.1406 -8.3153 H 0 0 0 0 0 0 -7.3367 1.9290 -6.1610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 18 1 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 43 1 0 0 0 9 10 1 0 0 0 10 11 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 12 48 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 49 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 M END > ZINC03854059 > -73.9808 > 4.70412e-05 > 1 $$$$ ZINC03854742 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 5.6543 -1.8332 -9.4141 C 0 0 0 0 0 0 5.4106 -1.7184 -8.0193 O 0 0 0 0 0 0 6.3659 -2.2055 -7.1504 C 0 0 0 0 0 0 7.6291 -2.7046 -7.5576 C 0 0 0 0 0 0 8.5486 -3.1854 -6.6048 C 0 0 0 0 0 0 8.2208 -3.1747 -5.2367 C 0 0 0 0 0 0 6.9700 -2.6793 -4.8250 C 0 0 0 0 0 0 6.0440 -2.1937 -5.7760 C 0 0 0 0 0 0 4.8081 -1.7019 -5.4068 O 0 0 0 0 0 0 4.4121 -1.7386 -4.0736 C 0 0 0 0 0 0 3.1960 -1.3679 -3.8461 N 0 0 0 0 0 0 2.4414 -1.0043 -4.9135 N 0 0 0 0 0 0 1.2049 -0.4979 -4.8474 C 0 0 0 0 0 0 0.5696 -0.3767 -3.8019 O 0 0 0 0 0 0 0.5956 -0.1448 -6.1719 C 0 0 0 0 0 0 1.3880 0.3773 -7.2189 C 0 0 0 0 0 0 0.8077 0.7094 -8.4660 C 0 0 0 0 0 0 -0.5815 0.5265 -8.6458 C 0 0 0 0 0 0 -1.3936 0.0224 -7.6035 C 0 0 0 0 0 0 -0.7919 -0.3040 -6.3646 C 0 0 0 0 0 0 -2.7413 -0.1235 -7.8617 O 0 0 0 0 0 0 -3.5750 -0.6340 -6.8323 C 0 0 0 0 0 0 -1.1403 0.8337 -9.8594 O 0 0 0 0 0 0 -1.7384 2.1182 -9.8888 C 0 0 0 0 0 0 1.5222 1.2160 -9.5326 O 0 0 0 0 0 0 2.9189 1.4184 -9.3800 C 0 0 0 0 0 0 5.3754 -2.1713 -3.0423 C 0 0 0 0 0 0 6.5756 -2.6482 -3.4196 C 0 0 0 0 0 0 4.9533 -2.2011 -1.6343 C 0 0 0 0 0 0 5.3045 -3.0817 -0.8509 O 0 0 0 0 0 0 4.2399 -1.1518 -1.2015 N 0 0 0 0 0 0 3.7676 -0.9838 0.1630 C 0 0 0 0 0 0 2.7900 0.1725 0.2672 C 0 0 0 0 0 0 1.7186 0.2785 -0.6458 C 0 0 0 0 0 0 0.8171 1.3561 -0.5614 C 0 0 0 0 0 0 0.9780 2.3311 0.4417 C 0 0 0 0 0 0 2.0403 2.2257 1.3606 C 0 0 0 0 0 0 2.9443 1.1483 1.2744 C 0 0 0 0 0 0 4.7859 -1.4709 -9.9640 H 0 0 0 0 0 0 6.5117 -1.2317 -9.7188 H 0 0 0 0 0 0 5.8176 -2.8712 -9.7077 H 0 0 0 0 0 0 7.9190 -2.7289 -8.5968 H 0 0 0 0 0 0 9.5084 -3.5649 -6.9248 H 0 0 0 0 0 0 8.9277 -3.5471 -4.5088 H 0 0 0 0 0 0 2.8867 -1.1222 -5.8131 H 0 0 0 0 0 0 2.4427 0.5280 -7.0504 H 0 0 0 0 0 0 -1.3759 -0.6877 -5.5411 H 0 0 0 0 0 0 -3.2754 -1.6409 -6.5385 H 0 0 0 0 0 0 -3.5708 0.0159 -5.9562 H 0 0 0 0 0 0 -4.6010 -0.6893 -7.1958 H 0 0 0 0 0 0 -2.5644 2.1930 -9.1806 H 0 0 0 0 0 0 -1.0092 2.8962 -9.6583 H 0 0 0 0 0 0 -2.1335 2.3134 -10.8855 H 0 0 0 0 0 0 3.1321 2.1483 -8.5980 H 0 0 0 0 0 0 3.4362 0.4849 -9.1554 H 0 0 0 0 0 0 3.3293 1.8056 -10.3124 H 0 0 0 0 0 0 7.2742 -3.0232 -2.6838 H 0 0 0 0 0 0 3.9489 -0.4468 -1.8613 H 0 0 0 0 0 0 4.6223 -0.8256 0.8226 H 0 0 0 0 0 0 3.2682 -1.8946 0.4991 H 0 0 0 0 0 0 1.5782 -0.4689 -1.4145 H 0 0 0 0 0 0 0.0027 1.4276 -1.2687 H 0 0 0 0 0 0 0.2846 3.1571 0.5072 H 0 0 0 0 0 0 2.1617 2.9722 2.1321 H 0 0 0 0 0 0 3.7571 1.0774 1.9829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 28 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 27 1 0 0 0 11 12 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 25 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 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03854742 > 23.8084 > 5.69105e-05 > 1 $$$$ ZINC03854743 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 4.7644 12.7778 -7.2650 C 0 0 0 0 0 0 3.3752 12.5324 -7.8569 C 0 0 0 0 0 0 2.6871 11.6317 -7.0030 O 0 0 0 0 0 0 1.4028 11.2558 -7.3381 C 0 0 0 0 0 0 0.7109 11.7153 -8.4871 C 0 0 0 0 0 0 -0.6017 11.2772 -8.7518 C 0 0 0 0 0 0 -1.2378 10.3781 -7.8761 C 0 0 0 0 0 0 -0.5560 9.9189 -6.7340 C 0 0 0 0 0 0 0.7592 10.3548 -6.4636 C 0 0 0 0 0 0 1.4563 9.9252 -5.3538 O 0 0 0 0 0 0 0.8787 9.0212 -4.4700 C 0 0 0 0 0 0 1.6354 8.6652 -3.4870 N 0 0 0 0 0 0 2.8853 9.1825 -3.3990 N 0 0 0 0 0 0 3.7382 8.9183 -2.4045 C 0 0 0 0 0 0 3.4663 8.1755 -1.4605 O 0 0 0 0 0 0 5.0492 9.5888 -2.5069 C 0 0 0 0 0 0 6.1390 9.5445 -1.6810 C 0 0 0 0 0 0 7.1283 10.3853 -2.2642 C 0 0 0 0 0 0 6.5713 10.8845 -3.4072 C 0 0 0 0 0 0 5.3053 10.4101 -3.5708 O 0 0 0 0 0 0 -0.5077 8.5476 -4.7002 C 0 0 0 0 0 0 -1.1654 8.9854 -5.7922 C 0 0 0 0 0 0 -1.1551 7.5860 -3.7761 C 0 0 0 0 0 0 -2.2364 7.0584 -4.0344 O 0 0 0 0 0 0 -0.5559 7.3015 -2.6097 N 0 0 0 0 0 0 -1.0710 6.3799 -1.6073 C 0 0 0 0 0 0 -0.1055 6.2854 -0.4170 C 0 0 0 0 0 0 -0.6029 5.3213 0.6431 C 0 0 0 0 0 0 -1.4457 5.7766 1.6737 C 0 0 0 0 0 0 -1.9100 4.8800 2.6528 C 0 0 0 0 0 0 -1.5379 3.5128 2.6149 C 0 0 0 0 0 0 -0.6916 3.0512 1.5797 C 0 0 0 0 0 0 -0.2292 3.9635 0.5977 C 0 0 0 0 0 0 -0.3624 1.7110 1.5909 O 0 0 0 0 0 0 0.4821 1.2124 0.5653 C 0 0 0 0 0 0 -1.9579 2.5819 3.5431 O 0 0 0 0 0 0 -2.8131 3.0096 4.5916 C 0 0 0 0 0 0 4.6919 13.2071 -6.2655 H 0 0 0 0 0 0 5.3260 11.8465 -7.1896 H 0 0 0 0 0 0 5.3375 13.4666 -7.8858 H 0 0 0 0 0 0 3.4712 12.1113 -8.8589 H 0 0 0 0 0 0 2.8344 13.4772 -7.9311 H 0 0 0 0 0 0 1.1652 12.4046 -9.1821 H 0 0 0 0 0 0 -1.1221 11.6318 -9.6299 H 0 0 0 0 0 0 -2.2445 10.0433 -8.0825 H 0 0 0 0 0 0 3.1652 9.8110 -4.1419 H 0 0 0 0 0 0 6.2032 8.9703 -0.7675 H 0 0 0 0 0 0 8.1212 10.5973 -1.8938 H 0 0 0 0 0 0 6.9187 11.5553 -4.1803 H 0 0 0 0 0 0 -2.1731 8.6509 -5.9994 H 0 0 0 0 0 0 0.3463 7.7255 -2.4292 H 0 0 0 0 0 0 -1.2105 5.3962 -2.0593 H 0 0 0 0 0 0 -2.0533 6.7189 -1.2737 H 0 0 0 0 0 0 0.0338 7.2685 0.0352 H 0 0 0 0 0 0 0.8818 5.9658 -0.7552 H 0 0 0 0 0 0 -1.7415 6.8149 1.7179 H 0 0 0 0 0 0 -2.5540 5.2682 3.4259 H 0 0 0 0 0 0 0.4158 3.6402 -0.2042 H 0 0 0 0 0 0 0.6411 0.1452 0.7192 H 0 0 0 0 0 0 1.4593 1.6967 0.5827 H 0 0 0 0 0 0 0.0308 1.3392 -0.4197 H 0 0 0 0 0 0 -2.3325 3.7645 5.2152 H 0 0 0 0 0 0 -3.7536 3.4030 4.2037 H 0 0 0 0 0 0 -3.0508 2.1585 5.2297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 22 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 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 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 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 21 22 2 0 0 0 21 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03854743 > 29.5023 > 0.000135503 > 1 $$$$ ZINC03854744 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 3.7193 12.4148 -8.1912 C 0 0 0 0 0 0 4.8773 12.3559 -7.1932 C 0 0 0 0 0 0 4.4959 11.4980 -6.1293 O 0 0 0 0 0 0 5.3891 11.2873 -5.0991 C 0 0 0 0 0 0 6.6771 11.8748 -5.0253 C 0 0 0 0 0 0 7.5238 11.6015 -3.9327 C 0 0 0 0 0 0 7.0968 10.7414 -2.9038 C 0 0 0 0 0 0 5.8192 10.1555 -2.9718 C 0 0 0 0 0 0 4.9675 10.4263 -4.0642 C 0 0 0 0 0 0 3.7101 9.8703 -4.1637 O 0 0 0 0 0 0 3.2438 9.0086 -3.1779 C 0 0 0 0 0 0 2.0586 8.5425 -3.3859 N 0 0 0 0 0 0 1.3959 8.9192 -4.5052 N 0 0 0 0 0 0 0.1589 8.5126 -4.8150 C 0 0 0 0 0 0 -0.4860 7.7501 -4.0947 O 0 0 0 0 0 0 -0.4213 9.0192 -6.0795 C 0 0 0 0 0 0 -1.6429 8.7644 -6.6479 C 0 0 0 0 0 0 -1.8428 9.4461 -7.8856 C 0 0 0 0 0 0 -0.7684 10.2163 -8.2492 C 0 0 0 0 0 0 0.5156 10.1195 -7.0737 S 0 0 0 0 0 0 4.0979 8.6967 -2.0060 C 0 0 0 0 0 0 5.3227 9.2556 -1.9353 C 0 0 0 0 0 0 3.6323 7.7826 -0.9348 C 0 0 0 0 0 0 4.3501 7.4708 0.0150 O 0 0 0 0 0 0 2.3874 7.2859 -0.9964 N 0 0 0 0 0 0 1.7960 6.3805 -0.0221 C 0 0 0 0 0 0 0.3589 6.0208 -0.4265 C 0 0 0 0 0 0 -0.2888 5.0704 0.5625 C 0 0 0 0 0 0 -1.0156 5.5750 1.6564 C 0 0 0 0 0 0 -1.6111 4.6921 2.5750 C 0 0 0 0 0 0 -1.4873 3.2893 2.4129 C 0 0 0 0 0 0 -0.7564 2.7783 1.3150 C 0 0 0 0 0 0 -0.1603 3.6773 0.3947 C 0 0 0 0 0 0 -0.6671 1.4054 1.2068 O 0 0 0 0 0 0 0.0644 0.8578 0.1210 C 0 0 0 0 0 0 -2.0459 2.3695 3.2768 O 0 0 0 0 0 0 -2.7812 2.8478 4.3922 C 0 0 0 0 0 0 2.8159 12.8006 -7.7182 H 0 0 0 0 0 0 3.9613 13.0640 -9.0327 H 0 0 0 0 0 0 3.4934 11.4238 -8.5856 H 0 0 0 0 0 0 5.0917 13.3579 -6.8180 H 0 0 0 0 0 0 5.7718 11.9754 -7.6889 H 0 0 0 0 0 0 7.0399 12.5391 -5.7945 H 0 0 0 0 0 0 8.5042 12.0530 -3.8836 H 0 0 0 0 0 0 7.7489 10.5337 -2.0673 H 0 0 0 0 0 0 1.8977 9.5490 -5.1179 H 0 0 0 0 0 0 -2.3879 8.1141 -6.2113 H 0 0 0 0 0 0 -2.7562 9.3468 -8.4552 H 0 0 0 0 0 0 -0.6522 10.8318 -9.1304 H 0 0 0 0 0 0 5.9755 9.0480 -1.0981 H 0 0 0 0 0 0 1.8161 7.5472 -1.7922 H 0 0 0 0 0 0 1.8062 6.8510 0.9627 H 0 0 0 0 0 0 2.4062 5.4784 0.0496 H 0 0 0 0 0 0 0.3478 5.5651 -1.4181 H 0 0 0 0 0 0 -0.2491 6.9237 -0.5032 H 0 0 0 0 0 0 -1.1192 6.6414 1.7971 H 0 0 0 0 0 0 -2.1597 5.1186 3.3997 H 0 0 0 0 0 0 0.4041 3.3173 -0.4512 H 0 0 0 0 0 0 0.0391 -0.2299 0.1842 H 0 0 0 0 0 0 1.1107 1.1650 0.1498 H 0 0 0 0 0 0 -0.3720 1.1421 -0.8374 H 0 0 0 0 0 0 -3.1494 1.9996 4.9690 H 0 0 0 0 0 0 -2.1562 3.4493 5.0535 H 0 0 0 0 0 0 -3.6465 3.4329 4.0780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 22 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 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 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 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 21 22 2 0 0 0 21 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03854744 > 28.8918 > 0.000105308 > 1 $$$$ ZINC03855109 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 1.3989 1.9752 -1.4950 C 0 0 0 0 0 0 0.1359 1.3540 -1.3091 O 0 0 0 0 0 0 0.1056 0.0554 -0.8425 C 0 0 0 0 0 0 1.2635 -0.7307 -0.6331 C 0 0 0 0 0 0 1.1778 -2.0540 -0.1478 C 0 0 0 0 0 0 -0.0990 -2.5876 0.1312 C 0 0 0 0 0 0 -1.2745 -1.8260 -0.0712 C 0 0 0 0 0 0 -1.1597 -0.5088 -0.5654 C 0 0 0 0 0 0 -2.2980 0.2327 -0.7497 O 0 0 0 0 0 0 -2.7311 0.2701 -2.0987 C 0 0 0 0 0 0 -2.5475 -2.2975 0.1772 O 0 0 0 0 0 0 -2.6935 -3.5786 0.7694 C 0 0 0 0 0 0 2.3957 -2.8660 0.0521 C 0 0 0 0 0 0 2.4211 -4.2496 -0.1846 C 0 0 0 0 0 0 3.6182 -4.9711 0.0130 C 0 0 0 0 0 0 4.7692 -4.2624 0.4557 C 0 0 0 0 0 0 6.0196 -4.8892 0.6977 C 0 0 0 0 0 0 7.1249 -4.1413 1.1429 C 0 0 0 0 0 0 6.9965 -2.7593 1.3549 C 0 0 0 0 0 0 5.7592 -2.1347 1.1200 C 0 0 0 0 0 0 4.6407 -2.8638 0.6732 C 0 0 0 0 0 0 3.4852 -2.2025 0.4752 N 0 0 0 0 0 0 3.6197 -6.4453 -0.2745 C 0 0 0 0 0 0 4.4941 -6.9952 -0.9440 O 0 0 0 0 0 0 2.5987 -7.1225 0.2614 N 0 0 0 0 0 0 2.4759 -8.4956 0.0683 N 0 0 0 0 0 0 1.5681 -9.2826 0.7597 C 0 0 0 0 0 0 0.7103 -8.8000 1.6791 C 0 0 0 0 0 0 1.6482 -10.7233 0.4533 C 0 0 0 0 0 0 1.8240 -11.1657 -0.8784 C 0 0 0 0 0 0 1.8862 -12.5423 -1.1737 C 0 0 0 0 0 0 1.7633 -13.4958 -0.1458 C 0 0 0 0 0 0 1.5902 -13.0634 1.1852 C 0 0 0 0 0 0 1.5278 -11.6868 1.4807 C 0 0 0 0 0 0 1.8371 -14.8658 -0.4670 N 0 0 0 0 0 0 2.6570 -15.5783 -1.3350 C 0 0 0 0 0 0 2.2450 -16.8890 -1.2356 C 0 0 0 0 0 0 1.1833 -16.9788 -0.3341 N 0 0 0 0 0 0 0.9850 -15.7389 0.0853 C 0 0 0 0 0 0 1.2481 3.0064 -1.8139 H 0 0 0 0 0 0 1.9736 1.9979 -0.5679 H 0 0 0 0 0 0 1.9798 1.4729 -2.2696 H 0 0 0 0 0 0 2.2469 -0.3379 -0.8404 H 0 0 0 0 0 0 -0.1551 -3.5929 0.5146 H 0 0 0 0 0 0 -3.6594 0.8367 -2.1673 H 0 0 0 0 0 0 -1.9966 0.7523 -2.7447 H 0 0 0 0 0 0 -2.9227 -0.7350 -2.4771 H 0 0 0 0 0 0 -2.3155 -4.3652 0.1152 H 0 0 0 0 0 0 -2.1871 -3.6326 1.7341 H 0 0 0 0 0 0 -3.7517 -3.7747 0.9420 H 0 0 0 0 0 0 1.5392 -4.7439 -0.5660 H 0 0 0 0 0 0 6.1621 -5.9484 0.5442 H 0 0 0 0 0 0 8.0743 -4.6298 1.3191 H 0 0 0 0 0 0 7.8427 -2.1797 1.6961 H 0 0 0 0 0 0 5.6524 -1.0735 1.2831 H 0 0 0 0 0 0 1.8986 -6.6753 0.8317 H 0 0 0 0 0 0 3.2114 -8.9122 -0.4961 H 0 0 0 0 0 0 0.0281 -9.4540 2.2034 H 0 0 0 0 0 0 0.6585 -7.7529 1.9335 H 0 0 0 0 0 0 1.8983 -10.4529 -1.6868 H 0 0 0 0 0 0 2.0159 -12.8777 -2.1913 H 0 0 0 0 0 0 1.5170 -13.7897 1.9802 H 0 0 0 0 0 0 1.4025 -11.3759 2.5076 H 0 0 0 0 0 0 3.4429 -15.1322 -1.9292 H 0 0 0 0 0 0 2.6227 -17.7667 -1.7407 H 0 0 0 0 0 0 0.2071 -15.4819 0.7915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 44 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 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 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 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 35 39 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 39 2 0 0 0 39 66 1 0 0 0 M END > ZINC03855109 > -18.1193 > 0.000100683 > 1 $$$$ ZINC03855109 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 1.4769 1.9796 -1.5060 C 0 0 0 0 0 0 0.2013 1.3774 -1.3446 O 0 0 0 0 0 0 0.1411 0.0813 -0.8745 C 0 0 0 0 0 0 1.2821 -0.7265 -0.6547 C 0 0 0 0 0 0 1.1678 -2.0450 -0.1625 C 0 0 0 0 0 0 -0.1202 -2.5509 0.1152 C 0 0 0 0 0 0 -1.2791 -1.7672 -0.0972 C 0 0 0 0 0 0 -1.1372 -0.4569 -0.6022 C 0 0 0 0 0 0 -2.2628 0.3023 -0.7943 O 0 0 0 0 0 0 -2.6599 0.3934 -2.1521 C 0 0 0 0 0 0 -2.5616 -2.2128 0.1492 O 0 0 0 0 0 0 -2.7318 -3.4504 0.8215 C 0 0 0 0 0 0 2.3679 -2.8807 0.0462 C 0 0 0 0 0 0 2.3678 -4.2647 -0.1907 C 0 0 0 0 0 0 3.5494 -5.0091 0.0151 C 0 0 0 0 0 0 4.7109 -4.3230 0.4663 C 0 0 0 0 0 0 5.9475 -4.9739 0.7169 C 0 0 0 0 0 0 7.0639 -4.2473 1.1699 C 0 0 0 0 0 0 6.9606 -2.8631 1.3815 C 0 0 0 0 0 0 5.7371 -2.2149 1.1384 C 0 0 0 0 0 0 4.6081 -2.9220 0.6834 C 0 0 0 0 0 0 3.4668 -2.2393 0.4774 N 0 0 0 0 0 0 3.5243 -6.4828 -0.2734 C 0 0 0 0 0 0 4.3945 -7.0525 -0.9329 O 0 0 0 0 0 0 2.4843 -7.1417 0.2489 N 0 0 0 0 0 0 2.3441 -8.5119 0.0470 N 0 0 0 0 0 0 1.4802 -9.3074 0.7830 C 0 0 0 0 0 0 0.6585 -8.8320 1.7381 C 0 0 0 0 0 0 1.5719 -10.7484 0.4795 C 0 0 0 0 0 0 1.6930 -11.1935 -0.8563 C 0 0 0 0 0 0 1.7777 -12.5678 -1.1523 C 0 0 0 0 0 0 1.7354 -13.5196 -0.1117 C 0 0 0 0 0 0 1.6057 -13.0848 1.2247 C 0 0 0 0 0 0 1.5219 -11.7087 1.5143 C 0 0 0 0 0 0 1.8230 -14.8979 -0.4094 N 0 0 0 0 0 0 2.7396 -15.4720 -1.2592 C 0 0 0 0 0 0 2.4881 -16.8206 -1.2759 C 0 0 0 0 0 0 1.0246 -15.8558 0.0880 C 0 0 0 0 0 0 1.3476 3.0145 -1.8226 H 0 0 0 0 0 0 2.0361 1.9894 -0.5693 H 0 0 0 0 0 0 2.0629 1.4718 -2.2731 H 0 0 0 0 0 0 2.2741 -0.3539 -0.8589 H 0 0 0 0 0 0 -0.1988 -3.5525 0.5039 H 0 0 0 0 0 0 -3.5936 0.9513 -2.2206 H 0 0 0 0 0 0 -1.9169 0.9123 -2.7583 H 0 0 0 0 0 0 -2.8291 -0.5963 -2.5787 H 0 0 0 0 0 0 -2.3776 -4.2844 0.2148 H 0 0 0 0 0 0 -2.2184 -3.4562 1.7841 H 0 0 0 0 0 0 -3.7928 -3.6102 1.0135 H 0 0 0 0 0 0 1.4783 -4.7393 -0.5788 H 0 0 0 0 0 0 6.0713 -6.0351 0.5639 H 0 0 0 0 0 0 8.0033 -4.7523 1.3525 H 0 0 0 0 0 0 7.8152 -2.2992 1.7284 H 0 0 0 0 0 0 5.6502 -1.1517 1.3010 H 0 0 0 0 0 0 1.7835 -6.6827 0.8095 H 0 0 0 0 0 0 3.0743 -8.9260 -0.5253 H 0 0 0 0 0 0 0.0111 -9.4913 2.2979 H 0 0 0 0 0 0 0.6034 -7.7834 1.9874 H 0 0 0 0 0 0 1.7086 -10.4765 -1.6657 H 0 0 0 0 0 0 1.8615 -12.8768 -2.1845 H 0 0 0 0 0 0 1.5856 -13.7911 2.0420 H 0 0 0 0 0 0 1.4374 -11.3872 2.5431 H 0 0 0 0 0 0 3.4949 -14.8895 -1.7751 H 0 0 0 0 0 0 2.9782 -17.6266 -1.8106 H 0 0 0 0 0 0 0.2072 -15.7037 0.7754 H 0 0 0 0 0 0 1.4244 -17.0224 -0.4363 N 0 3 0 0 0 0 0.9993 -17.9243 -0.2411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 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 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 38 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 37 66 1 0 0 0 38 65 1 0 0 0 38 66 2 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC03855109 > 20.7227 > 7.72356e-05 > 1 $$$$ ZINC03855497 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.0737 11.9618 5.8983 C 0 0 0 0 0 0 -1.4118 12.4275 5.7626 O 0 0 0 0 0 0 -2.1389 11.9878 4.6777 C 0 0 0 0 0 0 -3.4523 12.4389 4.5109 C 0 0 0 0 0 0 -4.1425 11.9648 3.3881 C 0 0 0 0 0 0 -3.5647 11.1079 2.5396 N 0 0 0 0 0 0 -2.3172 10.7404 2.7847 C 0 0 0 0 0 0 -1.5695 11.1324 3.8119 N 0 0 0 0 0 0 -1.8078 9.8752 1.8813 O 0 0 0 0 0 0 -0.4736 9.4151 2.0598 C 0 0 0 0 0 0 -5.4140 12.3474 3.1785 N 0 0 0 0 0 0 -6.4311 12.1871 1.7902 S 0 0 0 0 0 0 -5.9231 13.1490 0.8003 O 0 0 0 0 0 0 -7.7962 12.3118 2.3244 O 0 0 0 0 0 0 -6.1905 10.5069 1.2080 C 0 0 0 0 0 0 -6.8184 9.4457 1.8859 C 0 0 0 0 0 0 -6.6220 8.1215 1.4455 C 0 0 0 0 0 0 -5.7891 7.8519 0.3363 C 0 0 0 0 0 0 -5.1779 8.9309 -0.3504 C 0 0 0 0 0 0 -5.3795 10.2557 0.0853 C 0 0 0 0 0 0 -5.6456 6.4938 -0.0576 N 0 0 0 0 0 0 -4.6565 5.9194 -0.7641 C 0 0 0 0 0 0 -3.6529 6.5154 -1.1454 O 0 0 0 0 0 0 -4.9199 4.4996 -0.9498 C 0 0 0 0 0 0 -4.3787 3.7293 -1.9206 C 0 0 0 0 0 0 -3.5058 4.1035 -3.0550 C 0 0 0 0 0 0 -3.8616 5.1934 -3.8814 C 0 0 0 0 0 0 -3.0677 5.5572 -4.9835 C 0 0 0 0 0 0 -1.9041 4.8282 -5.2810 C 0 0 0 0 0 0 -1.5305 3.7366 -4.4729 C 0 0 0 0 0 0 -2.3262 3.3680 -3.3544 C 0 0 0 0 0 0 -1.9110 2.2725 -2.5580 C 0 0 0 0 0 0 -0.7398 1.5564 -2.8723 C 0 0 0 0 0 0 0.0359 1.9259 -3.9857 C 0 0 0 0 0 0 -0.3586 3.0155 -4.7833 C 0 0 0 0 0 0 0.5377 12.2561 5.0439 H 0 0 0 0 0 0 0.3732 12.3958 6.7923 H 0 0 0 0 0 0 -0.0395 10.8763 6.0022 H 0 0 0 0 0 0 -3.8861 13.1244 5.2222 H 0 0 0 0 0 0 0.2383 10.2413 2.0346 H 0 0 0 0 0 0 -0.3617 8.8763 3.0017 H 0 0 0 0 0 0 -0.2176 8.7300 1.2521 H 0 0 0 0 0 0 -5.7937 12.9834 3.8547 H 0 0 0 0 0 0 -7.4438 9.6582 2.7404 H 0 0 0 0 0 0 -7.1071 7.3166 1.9779 H 0 0 0 0 0 0 -4.5484 8.7671 -1.2127 H 0 0 0 0 0 0 -4.8993 11.0797 -0.4217 H 0 0 0 0 0 0 -6.3621 5.8673 0.2675 H 0 0 0 0 0 0 -5.5737 4.0038 -0.2482 H 0 0 0 0 0 0 -4.6488 2.6840 -1.9045 H 0 0 0 0 0 0 -4.7542 5.7632 -3.6706 H 0 0 0 0 0 0 -3.3525 6.3977 -5.5991 H 0 0 0 0 0 0 -1.2989 5.1139 -6.1288 H 0 0 0 0 0 0 -2.4764 1.9696 -1.6905 H 0 0 0 0 0 0 -0.4347 0.7243 -2.2546 H 0 0 0 0 0 0 0.9353 1.3778 -4.2256 H 0 0 0 0 0 0 0.2447 3.2972 -5.6339 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 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 40 1 0 0 0 10 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 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 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 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 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 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 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC03855497 > -114.675 > 0.000130459 > 1 $$$$ ZINC03856220 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 7.5975 -1.3503 -0.1197 C 0 0 0 0 0 0 6.7314 -2.1575 -0.9757 N 0 0 0 0 0 0 7.4424 -3.1055 -1.8299 C 0 0 0 0 0 0 5.3789 -2.0237 -0.9870 C 0 0 0 0 0 0 4.7061 -1.3365 0.0505 C 0 0 0 0 0 0 3.3049 -1.1990 0.0394 C 0 0 0 0 0 0 2.5367 -1.7379 -1.0136 C 0 0 0 0 0 0 3.2003 -2.4284 -2.0467 C 0 0 0 0 0 0 4.6014 -2.5694 -2.0353 C 0 0 0 0 0 0 1.0681 -1.6250 -1.0699 C 0 0 0 0 0 0 0.2598 -0.5744 -0.8023 C 0 0 0 0 0 0 0.6409 0.7930 -0.4910 C 0 0 0 0 0 0 1.7598 1.2986 -0.3945 O 0 0 0 0 0 0 -0.5358 1.4255 -0.3427 N 0 0 0 0 0 0 -1.5568 0.4956 -0.5512 C 0 0 0 0 0 0 -1.1153 -0.6781 -0.8385 N 0 0 0 0 0 0 -3.2660 1.0834 -0.3337 S 0 0 0 0 0 0 -4.1812 -0.4471 -0.6842 C 0 0 0 0 0 0 -5.6892 -0.3160 -0.4927 C 0 0 0 0 0 0 -6.4445 -0.8460 -1.3044 O 0 0 0 0 0 0 -6.0922 0.3556 0.5996 N 0 0 0 0 0 0 -7.4046 0.6421 1.0773 C 0 0 0 0 0 0 -8.5173 0.6808 0.2005 C 0 0 0 0 0 0 -9.7997 1.0056 0.6765 C 0 0 0 0 0 0 -9.9881 1.3141 2.0333 C 0 0 0 0 0 0 -8.8921 1.2904 2.9145 C 0 0 0 0 0 0 -7.5958 0.9452 2.4599 C 0 0 0 0 0 0 -6.4539 0.9403 3.4482 C 0 0 0 0 0 0 -5.3038 1.2281 3.1283 O 0 0 0 0 0 0 -6.7395 0.5295 4.6781 N 0 0 0 0 0 0 -0.6640 2.8338 -0.1320 C 0 0 0 0 0 0 -0.0328 3.4432 0.9778 C 0 0 0 0 0 0 -0.1509 4.8297 1.1929 C 0 0 0 0 0 0 -0.8958 5.6216 0.2990 C 0 0 0 0 0 0 -1.5179 5.0268 -0.8146 C 0 0 0 0 0 0 -1.4001 3.6407 -1.0325 C 0 0 0 0 0 0 7.5715 -1.7201 0.9060 H 0 0 0 0 0 0 8.6346 -1.3638 -0.4568 H 0 0 0 0 0 0 7.2769 -0.3075 -0.1183 H 0 0 0 0 0 0 6.9316 -4.0691 -1.8485 H 0 0 0 0 0 0 7.5027 -2.7270 -2.8511 H 0 0 0 0 0 0 8.4582 -3.2904 -1.4785 H 0 0 0 0 0 0 5.2497 -0.9101 0.8788 H 0 0 0 0 0 0 2.8267 -0.6770 0.8543 H 0 0 0 0 0 0 2.6351 -2.8505 -2.8644 H 0 0 0 0 0 0 5.0659 -3.0940 -2.8554 H 0 0 0 0 0 0 0.5738 -2.5579 -1.2989 H 0 0 0 0 0 0 -3.9738 -0.7558 -1.7095 H 0 0 0 0 0 0 -3.8185 -1.2426 -0.0330 H 0 0 0 0 0 0 -5.3504 0.6751 1.2149 H 0 0 0 0 0 0 -8.4077 0.4770 -0.8542 H 0 0 0 0 0 0 -10.6358 1.0305 -0.0073 H 0 0 0 0 0 0 -10.9716 1.5792 2.3946 H 0 0 0 0 0 0 -9.0580 1.5573 3.9477 H 0 0 0 0 0 0 -7.6738 0.2293 4.9009 H 0 0 0 0 0 0 -5.9922 0.4909 5.3520 H 0 0 0 0 0 0 0.5496 2.8500 1.6686 H 0 0 0 0 0 0 0.3351 5.2860 2.0431 H 0 0 0 0 0 0 -0.9840 6.6857 0.4640 H 0 0 0 0 0 0 -2.0831 5.6355 -1.5056 H 0 0 0 0 0 0 -1.8753 3.2047 -1.8994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 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 14 15 1 0 0 0 14 31 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 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03856220 > 29.5666 > 5.82465e-05 > 1 $$$$ ZINC03856221 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.3363 -10.2731 -1.4268 C 0 0 0 0 0 0 2.3703 -9.3977 -0.8799 N 0 0 0 0 0 0 3.6503 -10.0580 -0.6345 C 0 0 0 0 0 0 2.1603 -8.0791 -0.6252 C 0 0 0 0 0 0 1.0308 -7.4066 -1.1464 C 0 0 0 0 0 0 0.8127 -6.0406 -0.8825 C 0 0 0 0 0 0 1.7206 -5.3015 -0.0921 C 0 0 0 0 0 0 2.8450 -5.9713 0.4323 C 0 0 0 0 0 0 3.0645 -7.3371 0.1693 C 0 0 0 0 0 0 1.5412 -3.8740 0.2462 C 0 0 0 0 0 0 0.4281 -3.1102 0.1814 C 0 0 0 0 0 0 0.4237 -1.7067 0.5307 C 0 0 0 0 0 0 1.3655 -1.0069 0.9093 O 0 0 0 0 0 0 -0.8551 -1.3332 0.3550 N 0 0 0 0 0 0 -1.5770 -2.4583 -0.0541 C 0 0 0 0 0 0 -0.8443 -3.5091 -0.1750 N 0 0 0 0 0 0 -3.3712 -2.2533 -0.2797 S 0 0 0 0 0 0 -3.8272 -3.9445 -0.7643 C 0 0 0 0 0 0 -5.3290 -4.1460 -0.9414 C 0 0 0 0 0 0 -5.7366 -4.8095 -1.8922 O 0 0 0 0 0 0 -6.1153 -3.5989 0.0013 N 0 0 0 0 0 0 -7.5336 -3.6138 0.1457 C 0 0 0 0 0 0 -8.3877 -3.8026 -0.9695 C 0 0 0 0 0 0 -9.7854 -3.7742 -0.8205 C 0 0 0 0 0 0 -10.3527 -3.5396 0.4423 C 0 0 0 0 0 0 -9.5188 -3.3399 1.5573 C 0 0 0 0 0 0 -8.1086 -3.3852 1.4329 C 0 0 0 0 0 0 -7.2608 -3.1586 2.6618 C 0 0 0 0 0 0 -6.1594 -2.6180 2.6122 O 0 0 0 0 0 0 -7.7326 -3.6472 3.8028 N 0 0 0 0 0 0 -1.3164 0.0156 0.4636 C 0 0 0 0 0 0 -1.1032 0.7425 1.6583 C 0 0 0 0 0 0 -1.5511 2.0724 1.7740 C 0 0 0 0 0 0 -2.2114 2.6909 0.6959 C 0 0 0 0 0 0 -2.4184 1.9803 -0.5012 C 0 0 0 0 0 0 -1.9702 0.6507 -0.6195 C 0 0 0 0 0 0 0.3792 -10.0971 -0.9338 H 0 0 0 0 0 0 1.2115 -10.0941 -2.4955 H 0 0 0 0 0 0 1.5760 -11.3279 -1.2880 H 0 0 0 0 0 0 3.7805 -10.2530 0.4307 H 0 0 0 0 0 0 3.7293 -11.0088 -1.1628 H 0 0 0 0 0 0 4.4788 -9.4354 -0.9750 H 0 0 0 0 0 0 0.3159 -7.9217 -1.7686 H 0 0 0 0 0 0 -0.0562 -5.5732 -1.3165 H 0 0 0 0 0 0 3.5525 -5.4390 1.0510 H 0 0 0 0 0 0 3.9356 -7.8037 0.6018 H 0 0 0 0 0 0 2.4494 -3.3750 0.5585 H 0 0 0 0 0 0 -3.3175 -4.1951 -1.6954 H 0 0 0 0 0 0 -3.4719 -4.6457 -0.0088 H 0 0 0 0 0 0 -5.6280 -3.1388 0.7640 H 0 0 0 0 0 0 -7.9893 -3.9581 -1.9611 H 0 0 0 0 0 0 -10.4202 -3.9197 -1.6825 H 0 0 0 0 0 0 -11.4272 -3.5023 0.5524 H 0 0 0 0 0 0 -9.9787 -3.1349 2.5127 H 0 0 0 0 0 0 -8.6038 -4.1507 3.8090 H 0 0 0 0 0 0 -7.1758 -3.5348 4.6343 H 0 0 0 0 0 0 -0.5914 0.2844 2.4930 H 0 0 0 0 0 0 -1.3838 2.6191 2.6907 H 0 0 0 0 0 0 -2.5533 3.7120 0.7852 H 0 0 0 0 0 0 -2.9186 2.4571 -1.3318 H 0 0 0 0 0 0 -2.1288 0.1263 -1.5509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 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 14 15 1 0 0 0 14 31 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 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03856221 > 24.603 > 8.67395e-05 > 1 $$$$ ZINC03857364 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -1.0836 7.6348 -0.7996 C 0 0 0 0 0 0 -0.6290 6.4324 -0.4073 C 0 0 0 0 0 0 -0.8959 5.8709 1.0050 C 0 0 2 0 0 0 -0.9011 6.7334 1.6729 H 0 0 0 0 0 0 0.2725 4.9529 1.4947 C 0 0 2 0 0 0 1.1204 5.6131 1.6798 H 0 0 0 0 0 0 0.7187 4.1004 0.4032 N 0 0 0 0 0 0 0.7014 4.4268 -0.8864 C 0 0 0 0 0 0 1.3030 3.5517 -1.6741 N 0 0 0 0 0 0 1.7206 2.6565 -0.7273 C 0 0 0 0 0 0 1.4337 2.9574 0.5397 N 0 0 0 0 0 0 2.4220 1.3889 -1.0737 C 0 0 0 0 0 0 1.4346 0.2391 -1.3136 C 0 0 0 0 0 0 2.1395 -1.0755 -1.6632 C 0 0 0 0 0 0 1.1696 -2.0786 -1.8736 O 0 0 0 0 0 0 0.1312 5.6346 -1.2621 N 0 0 0 0 0 0 0.0032 4.2392 2.8288 C 0 0 0 0 0 0 -0.6435 2.9838 2.8817 C 0 0 0 0 0 0 -0.9532 2.3923 4.1200 C 0 0 0 0 0 0 -0.6235 3.0337 5.3289 C 0 0 0 0 0 0 0.0405 4.2840 5.2780 C 0 0 0 0 0 0 0.3477 4.8789 4.0386 C 0 0 0 0 0 0 -0.9836 2.3898 6.4916 O 0 0 0 0 0 0 -0.6950 3.0191 7.7333 C 0 0 0 0 0 0 -1.2171 2.2149 8.9096 C 0 0 0 0 0 0 -2.4303 1.5027 8.8002 C 0 0 0 0 0 0 -2.9268 0.7737 9.8986 C 0 0 0 0 0 0 -2.2149 0.7588 11.1137 C 0 0 0 0 0 0 -1.0078 1.4750 11.2304 C 0 0 0 0 0 0 -0.5116 2.2042 10.1316 C 0 0 0 0 0 0 -2.2842 5.2102 1.1598 C 0 0 0 0 0 0 -2.7669 4.5654 0.2310 O 0 0 0 0 0 0 -2.9060 5.3857 2.3387 N 0 0 0 0 0 0 -4.1185 4.7862 2.7683 C 0 0 0 0 0 0 -5.1899 4.4804 1.9000 C 0 0 0 0 0 0 -6.3503 3.9027 2.4427 C 0 0 0 0 0 0 -6.3978 3.6532 3.8241 C 0 0 0 0 0 0 -5.3860 3.9499 4.6612 N 0 0 0 0 0 0 -4.2737 4.4972 4.1377 C 0 0 0 0 0 0 -1.6724 8.2550 -0.1385 H 0 0 0 0 0 0 -0.8875 8.0211 -1.7896 H 0 0 0 0 0 0 3.0296 1.5554 -1.9635 H 0 0 0 0 0 0 3.1096 1.1331 -0.2668 H 0 0 0 0 0 0 0.8209 0.1003 -0.4221 H 0 0 0 0 0 0 0.7500 0.5149 -2.1172 H 0 0 0 0 0 0 2.7431 -0.9615 -2.5650 H 0 0 0 0 0 0 2.8067 -1.3813 -0.8557 H 0 0 0 0 0 0 1.6025 -2.8941 -2.0803 H 0 0 0 0 0 0 0.2143 5.8675 -2.2398 H 0 0 0 0 0 0 -0.9243 2.4771 1.9685 H 0 0 0 0 0 0 -1.4581 1.4374 4.1435 H 0 0 0 0 0 0 0.3219 4.8101 6.1770 H 0 0 0 0 0 0 0.8450 5.8379 4.0243 H 0 0 0 0 0 0 0.3836 3.1475 7.8376 H 0 0 0 0 0 0 -1.1601 4.0052 7.7738 H 0 0 0 0 0 0 -2.9805 1.5141 7.8697 H 0 0 0 0 0 0 -3.8542 0.2270 9.8071 H 0 0 0 0 0 0 -2.5958 0.1991 11.9558 H 0 0 0 0 0 0 -0.4629 1.4654 12.1632 H 0 0 0 0 0 0 0.4136 2.7532 10.2294 H 0 0 0 0 0 0 -2.3559 5.8272 3.0591 H 0 0 0 0 0 0 -5.1457 4.6898 0.8416 H 0 0 0 0 0 0 -7.1884 3.6530 1.8098 H 0 0 0 0 0 0 -7.2757 3.2101 4.2705 H 0 0 0 0 0 0 -3.4805 4.7159 4.8381 H 0 0 0 0 0 0 1 2 2 0 0 0 1 40 1 0 0 0 1 41 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 31 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 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 14 47 1 0 0 0 15 48 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 39 65 1 0 0 0 M END > ZINC03857364 > 3_S_31_2_5_4 > 5_S_7_17_3_6 > -8.13216 > 6.21816e-05 > 1 > 3_S_31_2_5_4 > 5_S_7_17_3_6 $$$$ ZINC03857365 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 2.1199 3.4051 -0.1368 C 0 0 0 0 0 0 1.6196 2.2169 -0.5158 C 0 0 0 0 0 0 0.2212 1.7327 -0.0647 C 0 0 2 0 0 0 0.0799 2.1155 0.9480 H 0 0 0 0 0 0 0.0814 0.1788 0.0228 C 0 0 1 0 0 0 -0.9427 -0.1188 -0.2110 H 0 0 0 0 0 0 0.9209 -0.4624 -0.9723 N 0 0 0 0 0 0 1.9878 0.0425 -1.5819 C 0 0 0 0 0 0 2.5954 -0.8017 -2.3959 N 0 0 0 0 0 0 1.7815 -1.8900 -2.2294 C 0 0 0 0 0 0 0.7631 -1.7425 -1.3810 N 0 0 0 0 0 0 2.0476 -3.1996 -2.8875 C 0 0 0 0 0 0 2.9927 -4.0731 -2.0519 C 0 0 0 0 0 0 3.2689 -5.4315 -2.7044 C 0 0 0 0 0 0 4.1607 -6.1605 -1.8893 O 0 0 0 0 0 0 2.3596 1.3500 -1.3147 N 0 0 0 0 0 0 0.3797 -0.3461 1.4273 C 0 0 0 0 0 0 1.6964 -0.3498 1.9375 C 0 0 0 0 0 0 1.9595 -0.8293 3.2352 C 0 0 0 0 0 0 0.9048 -1.3097 4.0502 C 0 0 0 0 0 0 -0.4071 -1.2953 3.5379 C 0 0 0 0 0 0 -0.6715 -0.8186 2.2399 C 0 0 0 0 0 0 1.0681 -1.7950 5.3291 O 0 0 0 0 0 0 2.3852 -1.8689 5.8608 C 0 0 0 0 0 0 2.4045 -2.4275 7.2727 C 0 0 0 0 0 0 1.2913 -2.2630 8.1248 C 0 0 0 0 0 0 1.3235 -2.7666 9.4401 C 0 0 0 0 0 0 2.4716 -3.4318 9.9119 C 0 0 0 0 0 0 3.5881 -3.5912 9.0684 C 0 0 0 0 0 0 3.5554 -3.0875 7.7530 C 0 0 0 0 0 0 -0.9736 2.3307 -0.8335 C 0 0 0 0 0 0 -2.1055 2.2203 -0.3692 O 0 0 0 0 0 0 -0.6972 2.9566 -1.9900 N 0 0 0 0 0 0 -1.5833 3.5936 -2.9020 C 0 0 0 0 0 0 -2.9858 3.4107 -2.9160 C 0 0 0 0 0 0 -3.7442 4.0915 -3.8837 C 0 0 0 0 0 0 -3.0820 4.9238 -4.8001 C 0 0 0 0 0 0 -1.7474 5.0981 -4.8022 N 0 0 0 0 0 0 -1.0247 4.4454 -3.8743 C 0 0 0 0 0 0 1.5521 4.0733 0.4970 H 0 0 0 0 0 0 3.1039 3.7355 -0.4389 H 0 0 0 0 0 0 1.0998 -3.7152 -3.0465 H 0 0 0 0 0 0 2.4753 -3.0172 -3.8737 H 0 0 0 0 0 0 3.9328 -3.5406 -1.8999 H 0 0 0 0 0 0 2.5617 -4.2241 -1.0608 H 0 0 0 0 0 0 2.3430 -5.9963 -2.8247 H 0 0 0 0 0 0 3.7082 -5.3026 -3.6949 H 0 0 0 0 0 0 4.3136 -7.0106 -2.2758 H 0 0 0 0 0 0 3.2517 1.6284 -1.6974 H 0 0 0 0 0 0 2.5151 0.0142 1.3344 H 0 0 0 0 0 0 2.9813 -0.8169 3.5808 H 0 0 0 0 0 0 -1.2199 -1.6573 4.1502 H 0 0 0 0 0 0 -1.6880 -0.8182 1.8731 H 0 0 0 0 0 0 3.0036 -2.5032 5.2234 H 0 0 0 0 0 0 2.8346 -0.8753 5.8897 H 0 0 0 0 0 0 0.4087 -1.7513 7.7682 H 0 0 0 0 0 0 0.4666 -2.6414 10.0860 H 0 0 0 0 0 0 2.4959 -3.8183 10.9206 H 0 0 0 0 0 0 4.4700 -4.0996 9.4305 H 0 0 0 0 0 0 4.4162 -3.2113 7.1121 H 0 0 0 0 0 0 0.2876 3.0178 -2.2079 H 0 0 0 0 0 0 -3.4959 2.7601 -2.2232 H 0 0 0 0 0 0 -4.8169 3.9757 -3.9229 H 0 0 0 0 0 0 -3.6381 5.4597 -5.5552 H 0 0 0 0 0 0 0.0424 4.6103 -3.9096 H 0 0 0 0 0 0 1 2 2 0 0 0 1 40 1 0 0 0 1 41 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 31 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 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 14 47 1 0 0 0 15 48 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 39 65 1 0 0 0 M END > ZINC03857365 > 3_S_31_2_5_4 > 5_R_7_17_3_6 > -15.377 > 8.14695e-05 > 1 > 3_S_31_2_5_4 > 5_R_7_17_3_6 $$$$ ZINC03857366 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 9.7821 -6.8864 -0.3669 C 0 0 0 0 0 0 9.8839 -5.4594 -0.8914 C 0 0 0 0 0 0 9.2178 -4.9544 -1.9703 C 0 0 0 0 0 0 9.4487 -3.5120 -2.4450 C 0 0 2 0 0 0 9.8481 -3.5661 -3.4589 H 0 0 0 0 0 0 10.4737 -2.8675 -1.6339 N 0 0 0 0 0 0 11.1060 -3.3787 -0.5807 C 0 0 0 0 0 0 11.9876 -2.5630 -0.0305 N 0 0 0 0 0 0 11.8478 -1.4920 -0.8729 C 0 0 0 0 0 0 10.9546 -1.6222 -1.8555 N 0 0 0 0 0 0 12.5844 -0.2128 -0.6733 C 0 0 0 0 0 0 11.8244 0.7381 0.2610 C 0 0 0 0 0 0 12.5558 2.0679 0.4698 C 0 0 0 0 0 0 11.8027 2.8724 1.3513 O 0 0 0 0 0 0 10.7858 -4.6680 -0.1835 N 0 0 0 0 0 0 8.1546 -2.6964 -2.4687 C 0 0 0 0 0 0 7.6173 -2.1545 -1.2831 C 0 0 0 0 0 0 6.4126 -1.4302 -1.3172 C 0 0 0 0 0 0 5.7156 -1.2472 -2.5372 C 0 0 0 0 0 0 6.2411 -1.8000 -3.7275 C 0 0 0 0 0 0 7.4627 -2.5168 -3.6839 C 0 0 0 0 0 0 5.5128 -1.6049 -4.8831 O 0 0 0 0 0 0 5.9684 -2.2167 -6.0801 C 0 0 0 0 0 0 4.5272 -0.5551 -2.6433 O 0 0 0 0 0 0 3.9699 0.0335 -1.4758 C 0 0 0 0 0 0 2.6644 0.7586 -1.7550 C 0 0 0 0 0 0 1.9665 0.5579 -2.9662 C 0 0 0 0 0 0 0.7506 1.2282 -3.2042 C 0 0 0 0 0 0 0.2237 2.0997 -2.2316 C 0 0 0 0 0 0 0.9129 2.2996 -1.0199 C 0 0 0 0 0 0 2.1291 1.6292 -0.7822 C 0 0 0 0 0 0 8.3090 -5.7683 -2.7722 C 0 0 0 0 0 0 8.4461 -5.9628 -3.9781 O 0 0 0 0 0 0 7.2651 -6.2187 -2.0559 N 0 0 0 0 0 0 6.1694 -7.0155 -2.4871 C 0 0 0 0 0 0 6.1792 -7.8165 -3.6522 C 0 0 0 0 0 0 5.0356 -8.5734 -3.9587 C 0 0 0 0 0 0 3.9298 -8.5076 -3.0958 C 0 0 0 0 0 0 3.9143 -7.7577 -1.9782 N 0 0 0 0 0 0 5.0084 -7.0301 -1.6906 C 0 0 0 0 0 0 10.5310 -7.0937 0.3986 H 0 0 0 0 0 0 8.8028 -7.0724 0.0748 H 0 0 0 0 0 0 9.9363 -7.6050 -1.1736 H 0 0 0 0 0 0 13.5710 -0.4345 -0.2655 H 0 0 0 0 0 0 12.7441 0.2592 -1.6434 H 0 0 0 0 0 0 10.8313 0.9278 -0.1493 H 0 0 0 0 0 0 11.6708 0.2482 1.2237 H 0 0 0 0 0 0 13.5485 1.9013 0.8910 H 0 0 0 0 0 0 12.6831 2.5908 -0.4795 H 0 0 0 0 0 0 12.2398 3.7039 1.4656 H 0 0 0 0 0 0 11.3026 -5.0333 0.6027 H 0 0 0 0 0 0 8.1313 -2.2830 -0.3414 H 0 0 0 0 0 0 6.0432 -1.0237 -0.3890 H 0 0 0 0 0 0 7.8837 -2.9529 -4.5767 H 0 0 0 0 0 0 6.9423 -1.8279 -6.3802 H 0 0 0 0 0 0 6.0260 -3.3013 -5.9777 H 0 0 0 0 0 0 5.2655 -1.9989 -6.8841 H 0 0 0 0 0 0 4.6759 0.7488 -1.0507 H 0 0 0 0 0 0 3.7714 -0.7355 -0.7279 H 0 0 0 0 0 0 2.3632 -0.1101 -3.7180 H 0 0 0 0 0 0 0.2236 1.0721 -4.1343 H 0 0 0 0 0 0 -0.7088 2.6136 -2.4152 H 0 0 0 0 0 0 0.5088 2.9671 -0.2728 H 0 0 0 0 0 0 2.6525 1.7855 0.1498 H 0 0 0 0 0 0 7.2288 -5.8886 -1.1035 H 0 0 0 0 0 0 7.0357 -7.8798 -4.3054 H 0 0 0 0 0 0 5.0068 -9.1951 -4.8409 H 0 0 0 0 0 0 3.0369 -9.0784 -3.3042 H 0 0 0 0 0 0 4.9564 -6.4406 -0.7867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 15 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 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 44 1 0 0 0 11 45 1 0 0 0 12 13 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 50 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 52 1 0 0 0 18 19 1 0 0 0 18 53 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 54 1 0 0 0 22 23 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 64 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 40 69 1 0 0 0 M END > ZINC03857366 > 4_R_6_3_16_5 > -6.38167 > 7.27355e-05 > 1 > 4_R_6_3_16_5 $$$$ ZINC03857370 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.6171 2.8249 1.4355 C 0 0 0 0 0 0 -6.0319 2.8570 0.8864 C 0 0 0 0 0 0 -6.6190 1.9888 0.0308 C 0 0 0 0 0 0 -8.0362 2.1508 -0.3447 C 0 0 0 0 0 0 -8.4407 2.0163 -1.6926 C 0 0 0 0 0 0 -9.7918 2.1783 -2.0550 C 0 0 0 0 0 0 -10.7539 2.4791 -1.0743 C 0 0 0 0 0 0 -10.3631 2.6205 0.2711 C 0 0 0 0 0 0 -9.0107 2.4594 0.6310 C 0 0 0 0 0 0 -12.0586 2.6329 -1.4367 O 0 0 0 0 0 0 -6.0254 0.8767 -0.5532 N 0 0 0 0 0 0 -4.6529 0.7039 -0.6556 N 0 0 0 0 0 0 -4.1237 -0.1588 -1.5296 C 0 0 0 0 0 0 -4.8279 -0.8468 -2.2675 O 0 0 0 0 0 0 -2.6001 -0.2692 -1.5917 C 0 0 0 0 0 0 -1.7088 0.8799 -0.4856 S 0 0 0 0 0 0 -0.0503 0.4350 -0.8922 C 0 0 0 0 0 0 0.3023 -0.5239 -1.7512 N 0 0 0 0 0 0 1.6900 -0.5128 -1.7885 N 0 0 0 0 0 0 2.0932 0.4446 -0.9412 C 0 0 0 0 0 0 1.0275 1.0454 -0.3763 N 0 0 0 0 0 0 1.0321 2.1285 0.5303 C 0 0 0 0 0 0 1.5046 3.3917 0.1188 C 0 0 0 0 0 0 1.5208 4.4707 1.0238 C 0 0 0 0 0 0 1.0627 4.2983 2.3539 C 0 0 0 0 0 0 0.5930 3.0314 2.7535 C 0 0 0 0 0 0 0.5766 1.9501 1.8527 C 0 0 0 0 0 0 1.0430 5.2957 3.3030 O 0 0 0 0 0 0 1.5040 6.5862 2.9301 C 0 0 0 0 0 0 3.5044 0.7610 -0.7155 C 0 0 0 0 0 0 4.0035 1.0012 0.5847 C 0 0 0 0 0 0 5.3626 1.3173 0.7789 C 0 0 0 0 0 0 6.2336 1.3902 -0.3250 C 0 0 0 0 0 0 5.7459 1.1437 -1.6227 C 0 0 0 0 0 0 4.3863 0.8291 -1.8160 C 0 0 0 0 0 0 -4.2908 1.8100 1.6604 H 0 0 0 0 0 0 -3.9212 3.2864 0.7342 H 0 0 0 0 0 0 -4.5762 3.3855 2.3695 H 0 0 0 0 0 0 -6.6148 3.6995 1.2318 H 0 0 0 0 0 0 -7.7130 1.7994 -2.4612 H 0 0 0 0 0 0 -10.0896 2.0746 -3.0883 H 0 0 0 0 0 0 -11.0894 2.8505 1.0362 H 0 0 0 0 0 0 -8.7244 2.5617 1.6674 H 0 0 0 0 0 0 -12.6353 2.8230 -0.7136 H 0 0 0 0 0 0 -6.5705 0.2826 -1.1703 H 0 0 0 0 0 0 -4.0825 1.2907 -0.0616 H 0 0 0 0 0 0 -2.2881 -0.0912 -2.6214 H 0 0 0 0 0 0 -2.3224 -1.2946 -1.3458 H 0 0 0 0 0 0 1.8597 3.5383 -0.8913 H 0 0 0 0 0 0 1.8910 5.4213 0.6719 H 0 0 0 0 0 0 0.2411 2.8909 3.7652 H 0 0 0 0 0 0 0.2118 0.9874 2.1813 H 0 0 0 0 0 0 2.5521 6.5635 2.6288 H 0 0 0 0 0 0 0.9036 7.0061 2.1220 H 0 0 0 0 0 0 1.4218 7.2581 3.7844 H 0 0 0 0 0 0 3.3478 0.9388 1.4406 H 0 0 0 0 0 0 5.7377 1.4999 1.7757 H 0 0 0 0 0 0 7.2770 1.6295 -0.1762 H 0 0 0 0 0 0 6.4143 1.1925 -2.4704 H 0 0 0 0 0 0 4.0158 0.6364 -2.8132 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 3 2 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 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 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 16 1 0 0 0 15 47 1 0 0 0 15 48 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 30 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 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 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03857370 > 10.5698 > 0.000124701 > 1 $$$$ ZINC03858046 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 -1.4500 5.6279 -2.9240 C 0 0 0 0 0 0 -2.8533 5.9794 -3.3907 C 0 0 0 0 0 0 -3.0021 6.7230 -4.5845 C 0 0 0 0 0 0 -4.2817 7.0757 -5.0547 C 0 0 0 0 0 0 -5.4163 6.6724 -4.3243 C 0 0 0 0 0 0 -5.2947 5.9329 -3.1327 C 0 0 0 0 0 0 -4.0116 5.5826 -2.6663 C 0 0 0 0 0 0 -3.9179 4.6571 -1.1209 S 0 0 0 0 0 0 -2.9209 3.5857 -1.2470 O 0 0 0 0 0 0 -5.2823 4.3571 -0.6634 O 0 0 0 0 0 0 -3.2746 5.8073 -0.0321 N 0 0 1 0 0 0 -4.1211 6.9242 0.3705 C 0 0 0 0 0 0 -3.4416 7.6472 1.5355 C 0 0 1 0 0 0 -2.4940 8.0850 1.2140 H 0 0 0 0 0 0 -4.3022 8.7060 2.2213 C 0 0 0 0 0 0 -3.8070 8.6971 3.6624 C 0 0 0 0 0 0 -2.8825 7.4791 3.7408 C 0 0 0 0 0 0 -3.1883 6.7213 2.5799 O 0 0 0 0 0 0 -6.7548 7.0537 -4.8036 C 0 0 0 0 0 0 -7.2865 6.7196 -6.1509 C 0 0 0 0 0 0 -6.6265 5.7807 -6.9787 C 0 0 0 0 0 0 -7.1923 5.3851 -8.2041 C 0 0 0 0 0 0 -8.4391 5.9005 -8.5963 C 0 0 0 0 0 0 -9.1069 6.8286 -7.7760 C 0 0 0 0 0 0 -8.5236 7.2852 -6.5676 C 0 0 0 0 0 0 -9.1807 8.2784 -5.6271 C 0 0 0 0 0 0 -10.0837 9.1655 -5.9136 N 0 0 0 0 0 0 -10.4509 9.4832 -7.2217 C 0 0 0 0 0 0 -9.5238 10.0410 -8.1314 C 0 0 0 0 0 0 -9.9208 10.3675 -9.4421 C 0 0 0 0 0 0 -11.2526 10.1548 -9.8512 C 0 0 0 0 0 0 -11.6554 10.4768 -11.1637 C 0 0 0 0 0 0 -12.9894 10.2666 -11.5647 C 0 0 0 0 0 0 -13.9244 9.7355 -10.6550 C 0 0 0 0 0 0 -13.5273 9.4128 -9.3425 C 0 0 0 0 0 0 -12.1926 9.6194 -8.9364 C 0 0 0 0 0 0 -11.7893 9.2955 -7.6248 C 0 0 0 0 0 0 -8.7128 8.1678 -4.3213 N 0 0 0 0 0 0 -9.2235 8.6985 -3.6305 H 0 0 0 0 0 0 -7.4981 7.7047 -3.9644 N 0 0 0 0 0 0 -1.2743 4.5560 -3.0193 H 0 0 0 0 0 0 -0.6918 6.1417 -3.5150 H 0 0 0 0 0 0 -1.2985 5.9103 -1.8824 H 0 0 0 0 0 0 -2.1317 7.0319 -5.1457 H 0 0 0 0 0 0 -4.3860 7.6535 -5.9628 H 0 0 0 0 0 0 -6.1736 5.6376 -2.5773 H 0 0 0 0 0 0 -2.9405 5.3268 0.8046 H 0 0 0 0 0 0 -5.0948 6.5429 0.6827 H 0 0 0 0 0 0 -4.2834 7.5943 -0.4742 H 0 0 0 0 0 0 -5.3538 8.4169 2.1979 H 0 0 0 0 0 0 -4.2128 9.6835 1.7465 H 0 0 0 0 0 0 -3.2701 9.6112 3.9181 H 0 0 0 0 0 0 -4.6454 8.5973 4.3529 H 0 0 0 0 0 0 -1.8362 7.7868 3.7033 H 0 0 0 0 0 0 -3.0321 6.8941 4.6488 H 0 0 0 0 0 0 -5.6940 5.3311 -6.6710 H 0 0 0 0 0 0 -6.6849 4.6632 -8.8280 H 0 0 0 0 0 0 -8.8933 5.5767 -9.5220 H 0 0 0 0 0 0 -10.0768 7.1750 -8.0946 H 0 0 0 0 0 0 -8.5020 10.2142 -7.8266 H 0 0 0 0 0 0 -9.1986 10.7840 -10.1284 H 0 0 0 0 0 0 -10.9451 10.8868 -11.8667 H 0 0 0 0 0 0 -13.2956 10.5147 -12.5706 H 0 0 0 0 0 0 -14.9475 9.5761 -10.9630 H 0 0 0 0 0 0 -14.2502 9.0065 -8.6503 H 0 0 0 0 0 0 -12.5046 8.8917 -6.9233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 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 45 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 46 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 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 19 40 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 28 37 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M END > ZINC03858046 > 13_R_18_12_15_14 > 39.7869 > 5.38454e-05 > 1 > 11_R_8_12_47 > 13_R_18_12_15_14 $$$$ ZINC03858047 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 -1.7593 9.7278 -1.4880 C 0 0 0 0 0 0 -2.0341 8.3230 -0.9784 C 0 0 0 0 0 0 -0.9791 7.3815 -1.0062 C 0 0 0 0 0 0 -1.1870 6.0574 -0.5749 C 0 0 0 0 0 0 -2.4596 5.6822 -0.1035 C 0 0 0 0 0 0 -3.5225 6.6033 -0.0547 C 0 0 0 0 0 0 -3.3119 7.9263 -0.4924 C 0 0 0 0 0 0 -4.7315 9.0419 -0.4318 S 0 0 0 0 0 0 -5.7926 8.4214 0.3754 O 0 0 0 0 0 0 -4.2766 10.4071 -0.1362 O 0 0 0 0 0 0 -5.2834 9.0427 -2.0521 N 0 0 2 0 0 0 -5.8836 7.8186 -2.5753 C 0 0 0 0 0 0 -5.1481 7.4135 -3.8590 C 0 0 2 0 0 0 -5.4095 8.0971 -4.6683 H 0 0 0 0 0 0 -5.4164 5.9652 -4.2822 C 0 0 0 0 0 0 -4.1717 5.2352 -3.8204 C 0 0 0 0 0 0 -3.1035 6.2993 -4.0196 C 0 0 0 0 0 0 -3.7436 7.5003 -3.6099 O 0 0 0 0 0 0 -2.6917 4.2900 0.3134 C 0 0 0 0 0 0 -1.8974 3.5848 1.3532 C 0 0 0 0 0 0 -1.0238 4.2987 2.2072 C 0 0 0 0 0 0 -0.3590 3.6440 3.2596 C 0 0 0 0 0 0 -0.5882 2.2766 3.4870 C 0 0 0 0 0 0 -1.4618 1.5599 2.6482 C 0 0 0 0 0 0 -2.0930 2.1890 1.5461 C 0 0 0 0 0 0 -3.0515 1.4888 0.6008 C 0 0 0 0 0 0 -3.1264 0.2193 0.3423 N 0 0 0 0 0 0 -2.1651 -0.7008 0.7620 C 0 0 0 0 0 0 -0.8268 -0.6233 0.3133 C 0 0 0 0 0 0 0.1227 -1.5719 0.7386 C 0 0 0 0 0 0 -0.2601 -2.6167 1.6035 C 0 0 0 0 0 0 0.6872 -3.5679 2.0355 C 0 0 0 0 0 0 0.2969 -4.6128 2.8959 C 0 0 0 0 0 0 -1.0408 -4.7107 3.3256 C 0 0 0 0 0 0 -1.9911 -3.7635 2.8965 C 0 0 0 0 0 0 -1.6054 -2.7143 2.0367 C 0 0 0 0 0 0 -2.5520 -1.7620 1.6063 C 0 0 0 0 0 0 -3.9233 2.3730 -0.0270 N 0 0 0 0 0 0 -4.6801 1.9448 -0.5403 H 0 0 0 0 0 0 -3.6701 3.6740 -0.2734 N 0 0 0 0 0 0 -2.5293 10.0483 -2.1894 H 0 0 0 0 0 0 -1.7291 10.4350 -0.6584 H 0 0 0 0 0 0 -0.8027 9.7836 -2.0077 H 0 0 0 0 0 0 -0.0040 7.6678 -1.3738 H 0 0 0 0 0 0 -0.3795 5.3396 -0.6180 H 0 0 0 0 0 0 -4.4962 6.3011 0.3035 H 0 0 0 0 0 0 -4.5170 9.3387 -2.6554 H 0 0 0 0 0 0 -5.8122 7.0232 -1.8323 H 0 0 0 0 0 0 -6.9455 7.9822 -2.7607 H 0 0 0 0 0 0 -6.3337 5.5513 -3.8618 H 0 0 0 0 0 0 -5.4937 5.9084 -5.3688 H 0 0 0 0 0 0 -4.2510 4.9801 -2.7630 H 0 0 0 0 0 0 -3.9736 4.3207 -4.3801 H 0 0 0 0 0 0 -2.1999 6.1049 -3.4420 H 0 0 0 0 0 0 -2.8277 6.3781 -5.0723 H 0 0 0 0 0 0 -0.8756 5.3614 2.0839 H 0 0 0 0 0 0 0.3021 4.1973 3.9112 H 0 0 0 0 0 0 -0.1041 1.7753 4.3131 H 0 0 0 0 0 0 -1.6384 0.5209 2.8754 H 0 0 0 0 0 0 -0.5236 0.1697 -0.3546 H 0 0 0 0 0 0 1.1434 -1.4938 0.3950 H 0 0 0 0 0 0 1.7145 -3.5014 1.7086 H 0 0 0 0 0 0 1.0243 -5.3406 3.2249 H 0 0 0 0 0 0 -1.3394 -5.5134 3.9842 H 0 0 0 0 0 0 -3.0153 -3.8456 3.2298 H 0 0 0 0 0 0 -3.5795 -1.8364 1.9310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 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 45 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 46 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 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 19 40 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 28 37 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M END > ZINC03858047 > 13_S_18_12_15_14 > 36.159 > 7.50342e-05 > 1 > 11_S_8_12_47 > 13_S_18_12_15_14 $$$$ ZINC03858105 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.0296 0.1016 -3.8149 C 0 0 0 0 0 0 -0.4950 -1.0992 -2.9816 C 0 0 0 0 0 0 0.6945 -1.8057 -2.3113 C 0 0 0 0 0 0 -1.5842 -0.6656 -1.9693 C 0 0 0 0 0 0 -1.9499 -1.6863 -1.0048 N 0 0 0 0 0 0 -1.5967 -1.6648 0.3515 C 0 0 0 0 0 0 -1.9045 -2.7106 1.1710 C 0 0 0 0 0 0 -2.6286 -3.8749 0.6802 C 0 0 0 0 0 0 -2.9262 -4.8660 1.3418 O 0 0 0 0 0 0 -2.9891 -3.8123 -0.6568 N 0 0 0 0 0 0 -3.5103 -4.5884 -1.0303 H 0 0 0 0 0 0 -2.7010 -2.7703 -1.5201 C 0 0 0 0 0 0 -3.0933 -2.8352 -2.6837 O 0 0 0 0 0 0 -0.9360 -0.5388 0.8732 N 0 0 0 0 0 0 -1.2783 0.1306 1.9880 C 0 0 0 0 0 0 -2.1529 -0.2477 2.7663 O 0 0 0 0 0 0 -0.5616 1.4517 2.2630 C 0 0 0 0 0 0 -0.6843 2.6370 0.8844 S 0 0 0 0 0 0 0.7080 2.1340 -0.0656 C 0 0 0 0 0 0 1.4401 1.0532 0.1663 N 0 0 0 0 0 0 2.4729 1.0487 -0.7783 C 0 0 0 0 0 0 2.3023 2.1418 -1.5991 C 0 0 0 0 0 0 1.1687 2.7899 -1.1341 N 0 0 0 0 0 0 0.5256 3.9569 -1.5849 C 0 0 0 0 0 0 -0.6551 3.8635 -2.3457 C 0 0 0 0 0 0 -1.2881 5.0315 -2.8148 C 0 0 0 0 0 0 -0.7337 6.3056 -2.5313 C 0 0 0 0 0 0 0.4570 6.3833 -1.7796 C 0 0 0 0 0 0 1.0883 5.2153 -1.3097 C 0 0 0 0 0 0 -1.2810 7.4971 -2.9476 O 0 0 0 0 0 0 -2.5022 7.4608 -3.6729 C 0 0 0 0 0 0 3.5058 -0.0024 -0.7959 C 0 0 0 0 0 0 4.4332 -0.0722 -1.8569 C 0 0 0 0 0 0 5.4159 -1.0826 -1.8865 C 0 0 0 0 0 0 5.4785 -2.0340 -0.8499 C 0 0 0 0 0 0 4.5584 -1.9722 0.2144 C 0 0 0 0 0 0 3.5779 -0.9600 0.2391 C 0 0 0 0 0 0 0.4441 0.8548 -3.1860 H 0 0 0 0 0 0 0.6941 -0.1995 -4.5725 H 0 0 0 0 0 0 -0.8676 0.5731 -4.3286 H 0 0 0 0 0 0 -0.9349 -1.8114 -3.6808 H 0 0 0 0 0 0 1.0947 -1.2041 -1.4991 H 0 0 0 0 0 0 0.4023 -2.7683 -1.8916 H 0 0 0 0 0 0 1.4999 -1.9938 -3.0213 H 0 0 0 0 0 0 -2.5084 -0.3728 -2.4722 H 0 0 0 0 0 0 -1.2636 0.2149 -1.4162 H 0 0 0 0 0 0 -1.6211 -2.7090 2.2137 H 0 0 0 0 0 0 -0.2194 -0.0975 0.2985 H 0 0 0 0 0 0 0.4769 1.2719 2.5408 H 0 0 0 0 0 0 -1.0282 1.9143 3.1326 H 0 0 0 0 0 0 2.8739 2.4951 -2.4480 H 0 0 0 0 0 0 -1.0698 2.8902 -2.5584 H 0 0 0 0 0 0 -2.1951 4.9206 -3.3886 H 0 0 0 0 0 0 0.8887 7.3489 -1.5607 H 0 0 0 0 0 0 1.9998 5.2723 -0.7348 H 0 0 0 0 0 0 -2.3906 6.9238 -4.6158 H 0 0 0 0 0 0 -3.3011 7.0031 -3.0877 H 0 0 0 0 0 0 -2.8103 8.4793 -3.9094 H 0 0 0 0 0 0 4.3835 0.6518 -2.6547 H 0 0 0 0 0 0 6.1190 -1.1269 -2.7056 H 0 0 0 0 0 0 6.2311 -2.8102 -0.8708 H 0 0 0 0 0 0 4.6014 -2.6989 1.0127 H 0 0 0 0 0 0 2.8725 -0.9126 1.0548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 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 47 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 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 17 50 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 32 1 0 0 0 22 23 1 0 0 0 22 51 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 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC03858105 > -64.5318 > 6.36983e-05 > 1 $$$$ ZINC03858105 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -3.9706 -1.9611 -4.1053 C 0 0 0 0 0 0 -3.7472 -1.8250 -2.5931 C 0 0 0 0 0 0 -3.0501 -3.0773 -2.0348 C 0 0 0 0 0 0 -2.9992 -0.5109 -2.2748 C 0 0 0 0 0 0 -2.7914 -0.2692 -0.8578 N 0 0 0 0 0 0 -1.6101 -0.5692 -0.1711 C 0 0 0 0 0 0 -1.4790 -0.2885 1.1571 C 0 0 0 0 0 0 -2.5502 0.3579 1.9034 C 0 0 0 0 0 0 -2.4958 0.6807 3.0857 O 0 0 0 0 0 0 -3.6946 0.6231 1.1674 N 0 0 0 0 0 0 -4.4636 1.0654 1.6473 H 0 0 0 0 0 0 -3.8757 0.3320 -0.1728 C 0 0 0 0 0 0 -4.9459 0.6082 -0.7095 O 0 0 0 0 0 0 -0.5858 -1.1958 -0.9030 N 0 0 0 0 0 0 0.7436 -1.0895 -0.7505 C 0 0 0 0 0 0 1.3107 -0.4556 0.1374 O 0 0 0 0 0 0 1.5949 -1.6677 -1.8734 C 0 0 0 0 0 0 2.0674 -0.3719 -3.0592 S 0 0 0 0 0 0 2.8719 0.8811 -2.1014 C 0 0 0 0 0 0 4.4852 1.9845 -1.0930 C 0 0 0 0 0 0 3.3172 2.6626 -0.8639 C 0 0 0 0 0 0 2.3203 1.9580 -1.5008 N 0 0 0 0 0 0 0.9547 2.3304 -1.4717 C 0 0 0 0 0 0 0.1945 2.4325 -2.6574 C 0 0 0 0 0 0 -1.1620 2.8124 -2.6002 C 0 0 0 0 0 0 -1.7728 3.1039 -1.3557 C 0 0 0 0 0 0 -1.0052 3.0058 -0.1805 C 0 0 0 0 0 0 0.3463 2.6215 -0.2322 C 0 0 0 0 0 0 -3.0867 3.4776 -1.1995 O 0 0 0 0 0 0 -3.9014 3.5987 -2.3568 C 0 0 0 0 0 0 5.8445 2.3206 -0.6372 C 0 0 0 0 0 0 6.1914 3.6581 -0.3372 C 0 0 0 0 0 0 7.4909 3.9883 0.0935 C 0 0 0 0 0 0 8.4635 2.9823 0.2322 C 0 0 0 0 0 0 8.1337 1.6469 -0.0598 C 0 0 0 0 0 0 6.8337 1.3194 -0.4919 C 0 0 0 0 0 0 -3.0279 -2.0278 -4.6489 H 0 0 0 0 0 0 -4.5523 -2.8539 -4.3387 H 0 0 0 0 0 0 -4.5227 -1.1066 -4.4990 H 0 0 0 0 0 0 -4.7345 -1.7692 -2.1299 H 0 0 0 0 0 0 -2.0568 -3.2127 -2.4614 H 0 0 0 0 0 0 -2.9582 -3.0367 -0.9491 H 0 0 0 0 0 0 -3.6278 -3.9736 -2.2658 H 0 0 0 0 0 0 -3.5368 0.3521 -2.6723 H 0 0 0 0 0 0 -2.0269 -0.4664 -2.7623 H 0 0 0 0 0 0 -0.5887 -0.5349 1.7150 H 0 0 0 0 0 0 -0.9105 -1.6817 -1.7257 H 0 0 0 0 0 0 1.0615 -2.4641 -2.3943 H 0 0 0 0 0 0 2.4928 -2.1146 -1.4452 H 0 0 0 0 0 0 3.1221 3.5667 -0.3015 H 0 0 0 0 0 0 0.6384 2.2264 -3.6209 H 0 0 0 0 0 0 -1.7166 2.8795 -3.5245 H 0 0 0 0 0 0 -1.4683 3.2218 0.7728 H 0 0 0 0 0 0 0.8996 2.5358 0.6925 H 0 0 0 0 0 0 -3.5195 4.3627 -3.0351 H 0 0 0 0 0 0 -3.9866 2.6520 -2.8901 H 0 0 0 0 0 0 -4.9066 3.8956 -2.0574 H 0 0 0 0 0 0 5.4685 4.4542 -0.4410 H 0 0 0 0 0 0 7.7457 5.0151 0.3181 H 0 0 0 0 0 0 9.4613 3.2349 0.5649 H 0 0 0 0 0 0 8.8819 0.8742 0.0537 H 0 0 0 0 0 0 6.6118 0.2820 -0.6926 H 0 0 0 0 0 0 4.1846 0.8986 -1.8623 N 0 3 0 0 0 0 4.8494 0.2209 -2.2113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 46 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 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 19 22 1 0 0 0 19 63 2 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 20 63 1 0 0 0 21 22 1 0 0 0 21 50 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 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03858105 > -14.7498 > 7.37288e-05 > 1 $$$$ ZINC03858546 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.0703 1.4802 3.8988 C 0 0 0 0 0 0 -0.5082 2.1023 2.7009 O 0 0 0 0 0 0 -1.7781 1.8178 2.2385 C 0 0 0 0 0 0 -2.6582 0.9027 2.8690 C 0 0 0 0 0 0 -3.9403 0.6646 2.3396 C 0 0 0 0 0 0 -4.3577 1.3372 1.1778 C 0 0 0 0 0 0 -3.4934 2.2474 0.5426 C 0 0 0 0 0 0 -2.2010 2.4890 1.0678 C 0 0 0 0 0 0 -1.2652 3.3903 0.4957 N 0 0 0 0 0 0 -1.3167 4.1291 -0.6232 C 0 0 0 0 0 0 -2.2563 4.1417 -1.4174 O 0 0 0 0 0 0 -0.0803 4.9869 -0.9045 C 0 0 0 0 0 0 0.4781 5.4467 0.3270 O 0 0 0 0 0 0 1.8377 5.3026 0.4371 C 0 0 0 0 0 0 2.6353 6.4608 0.4665 C 0 0 0 0 0 0 4.0324 6.3579 0.5871 C 0 0 0 0 0 0 4.6485 5.0930 0.6833 C 0 0 0 0 0 0 3.8427 3.9351 0.6798 C 0 0 0 0 0 0 2.4332 4.0254 0.5595 C 0 0 0 0 0 0 1.5914 2.9335 0.5626 O 0 0 0 0 0 0 2.1534 1.6420 0.7362 C 0 0 0 0 0 0 6.1076 4.9430 0.8221 C 0 0 0 0 0 0 7.1066 5.5303 0.1210 C 0 0 0 0 0 0 8.5221 5.3942 0.3678 C 0 0 0 0 0 0 9.1204 4.6356 1.3023 C 0 0 0 0 0 0 9.1642 6.1689 -0.5537 N 0 0 0 0 0 0 10.0346 5.8527 -0.9569 H 0 0 0 0 0 0 8.2314 6.7346 -1.4124 N 0 0 0 0 0 0 6.9691 6.3852 -1.0595 C 0 0 0 0 0 0 5.9430 6.7217 -1.6493 O 0 0 0 0 0 0 8.6573 7.5719 -2.4855 C 0 0 0 0 0 0 7.9619 7.6095 -3.7175 C 0 0 0 0 0 0 8.4175 8.4254 -4.7713 C 0 0 0 0 0 0 9.5753 9.2087 -4.6083 C 0 0 0 0 0 0 10.2782 9.1749 -3.3894 C 0 0 0 0 0 0 9.8236 8.3587 -2.3351 C 0 0 0 0 0 0 0.9365 1.8255 4.1334 H 0 0 0 0 0 0 -0.7128 1.7396 4.7414 H 0 0 0 0 0 0 -0.0301 0.3954 3.7925 H 0 0 0 0 0 0 -2.3744 0.3691 3.7624 H 0 0 0 0 0 0 -4.6054 -0.0337 2.8265 H 0 0 0 0 0 0 -5.3423 1.1583 0.7704 H 0 0 0 0 0 0 -3.8479 2.7486 -0.3446 H 0 0 0 0 0 0 -0.3932 3.4749 1.0056 H 0 0 0 0 0 0 0.6217 4.4057 -1.5052 H 0 0 0 0 0 0 -0.3688 5.8524 -1.5017 H 0 0 0 0 0 0 2.1728 7.4333 0.3874 H 0 0 0 0 0 0 4.6292 7.2584 0.6007 H 0 0 0 0 0 0 4.3327 2.9782 0.7665 H 0 0 0 0 0 0 1.3527 0.9023 0.7362 H 0 0 0 0 0 0 2.8355 1.3908 -0.0769 H 0 0 0 0 0 0 2.6764 1.5602 1.6899 H 0 0 0 0 0 0 6.3920 4.3269 1.6601 H 0 0 0 0 0 0 8.5564 4.0342 1.9998 H 0 0 0 0 0 0 10.1966 4.6057 1.3930 H 0 0 0 0 0 0 7.0743 7.0119 -3.8687 H 0 0 0 0 0 0 7.8751 8.4491 -5.7055 H 0 0 0 0 0 0 9.9219 9.8365 -5.4169 H 0 0 0 0 0 0 11.1645 9.7792 -3.2611 H 0 0 0 0 0 0 10.3692 8.3563 -1.4029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 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 13 1 0 0 0 12 45 1 0 0 0 12 46 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 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03858546 > 52.9339 > 0.000104479 > 1 $$$$ ZINC03858564 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 5.9080 8.4170 -1.4160 C 0 0 0 0 0 0 5.5856 7.7875 -0.1854 O 0 0 0 0 0 0 5.0846 6.5025 -0.2119 C 0 0 0 0 0 0 4.8365 5.7823 -1.4068 C 0 0 0 0 0 0 4.3216 4.4742 -1.3612 C 0 0 0 0 0 0 4.0472 3.8665 -0.1216 C 0 0 0 0 0 0 4.2929 4.5760 1.0713 C 0 0 0 0 0 0 4.8121 5.8947 1.0356 C 0 0 0 0 0 0 5.0716 6.6432 2.1650 O 0 0 0 0 0 0 4.8881 6.0434 3.4377 C 0 0 0 0 0 0 3.4807 2.4613 -0.0703 C 0 0 0 0 0 0 1.9452 2.4687 -0.0492 C 0 0 0 0 0 0 1.4093 1.1113 0.0014 N 0 0 0 0 0 0 0.0964 0.8317 0.0381 C 0 0 0 0 0 0 -0.7365 1.7378 0.0307 O 0 0 0 0 0 0 -0.2701 -0.6009 0.0875 C 0 0 0 0 0 0 0.6864 -1.5551 0.0912 C 0 0 0 0 0 0 0.3260 -2.9553 0.1418 C 0 0 0 0 0 0 -0.9631 -3.3341 0.1811 C 0 0 0 0 0 0 -1.3355 -4.6775 0.2311 N 0 0 0 0 0 0 -0.4326 -5.6091 0.2619 C 0 0 0 0 0 0 -0.7531 -7.0248 0.3341 C 0 0 0 0 0 0 0.2090 -7.9673 0.3577 C 0 0 0 0 0 0 1.6046 -7.6034 0.3119 C 0 0 0 0 0 0 1.9337 -6.3033 0.2480 C 0 0 0 0 0 0 0.9600 -5.2753 0.2226 N 0 0 0 0 0 0 1.3837 -3.9732 0.1573 C 0 0 0 0 0 0 2.5741 -3.6529 0.1145 O 0 0 0 0 0 0 -1.9816 -2.3626 0.1830 N 0 0 0 0 0 0 -1.6520 -1.0267 0.1361 C 0 0 0 0 0 0 -2.3146 0.8832 0.0966 H 0 0 0 0 0 0 -3.4028 -2.8022 0.2827 C 0 0 0 0 0 0 -3.8448 -3.1253 1.7025 C 0 0 0 0 0 0 -3.8955 -2.1470 2.7158 C 0 0 0 0 0 0 -4.2926 -2.5306 4.0056 C 0 0 0 0 0 0 -4.6262 -3.8760 4.2397 C 0 0 0 0 0 0 -4.5751 -4.8139 3.2752 N 0 0 0 0 0 0 -4.2031 -4.4463 2.0390 C 0 0 0 0 0 0 6.6726 7.8613 -1.9604 H 0 0 0 0 0 0 5.0260 8.5352 -2.0466 H 0 0 0 0 0 0 6.3049 9.4123 -1.2161 H 0 0 0 0 0 0 5.0339 6.2149 -2.3752 H 0 0 0 0 0 0 4.1395 3.9452 -2.2856 H 0 0 0 0 0 0 4.0740 4.0932 2.0106 H 0 0 0 0 0 0 3.8441 5.7764 3.6053 H 0 0 0 0 0 0 5.5143 5.1582 3.5560 H 0 0 0 0 0 0 5.1741 6.7545 4.2128 H 0 0 0 0 0 0 3.8727 1.9570 0.8144 H 0 0 0 0 0 0 3.8479 1.9020 -0.9323 H 0 0 0 0 0 0 1.5642 2.9780 -0.9369 H 0 0 0 0 0 0 1.5885 3.0340 0.8143 H 0 0 0 0 0 0 2.0818 0.3602 0.0085 H 0 0 0 0 0 0 1.7404 -1.3166 0.0574 H 0 0 0 0 0 0 -1.7791 -7.3611 0.3741 H 0 0 0 0 0 0 -0.0654 -9.0120 0.4142 H 0 0 0 0 0 0 2.3728 -8.3659 0.3304 H 0 0 0 0 0 0 2.9686 -5.9868 0.2134 H 0 0 0 0 0 0 -4.0821 -2.0643 -0.1390 H 0 0 0 0 0 0 -3.5553 -3.6810 -0.3458 H 0 0 0 0 0 0 -3.6330 -1.1180 2.5220 H 0 0 0 0 0 0 -4.3477 -1.8137 4.8130 H 0 0 0 0 0 0 -4.9353 -4.2059 5.2207 H 0 0 0 0 0 0 -4.1746 -5.2336 1.2998 H 0 0 0 0 0 0 -2.6375 -0.0940 0.1380 N 0 3 0 0 0 0 -3.6305 -0.2712 0.1704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 30 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 64 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03858564 > 64.7827 > 0.000117494 > 1 $$$$ ZINC03858570 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -9.9883 -6.1832 -3.8080 C 0 0 0 0 0 0 -9.3585 -5.3750 -2.6679 C 0 0 0 0 0 0 -7.8484 -5.6209 -2.5385 C 0 0 0 0 0 0 -7.2163 -4.8117 -1.3967 C 0 0 0 0 0 0 -5.7069 -5.0566 -1.2670 C 0 0 0 0 0 0 -4.9902 -4.0860 0.0879 S 0 0 0 0 0 0 -3.2486 -4.5762 -0.0271 C 0 0 0 0 0 0 -2.5071 -3.9043 0.9373 N 0 0 0 0 0 0 -2.9730 -3.2642 1.5554 H 0 0 0 0 0 0 -1.1815 -4.0450 1.0979 C 0 0 0 0 0 0 -0.5627 -3.4663 1.9907 O 0 0 0 0 0 0 -0.5201 -4.9847 0.0980 C 0 0 0 0 0 0 -1.2364 -5.6274 -0.7582 N 0 0 0 0 0 0 -2.6996 -5.4264 -0.8480 N 0 0 0 0 0 0 0.9528 -5.1832 0.1058 C 0 0 0 0 0 0 1.4397 -6.4689 0.4327 C 0 0 0 0 0 0 2.8233 -6.7155 0.4894 C 0 0 0 0 0 0 3.7283 -5.6758 0.2133 C 0 0 0 0 0 0 3.2526 -4.3952 -0.1271 C 0 0 0 0 0 0 1.8636 -4.1284 -0.1911 C 0 0 0 0 0 0 1.4050 -2.9091 -0.5616 N 0 0 0 0 0 0 2.0388 -1.6747 -0.5125 C 0 0 0 0 0 0 1.4093 -0.4791 -0.5431 C 0 0 0 0 0 0 2.0010 0.8330 -0.4901 C 0 0 0 0 0 0 3.3052 1.1304 -0.3638 C 0 0 0 0 0 0 0.9752 1.7331 -0.5613 N 0 0 0 0 0 0 1.0140 2.5706 0.0013 H 0 0 0 0 0 0 -0.2373 1.0507 -0.6070 N 0 0 0 0 0 0 -0.0390 -0.2904 -0.6139 C 0 0 0 0 0 0 -0.9126 -1.1624 -0.6770 O 0 0 0 0 0 0 -1.4694 1.7655 -0.6580 C 0 0 0 0 0 0 -2.6437 1.2576 -0.0529 C 0 0 0 0 0 0 -3.8447 1.9922 -0.0949 C 0 0 0 0 0 0 -3.8844 3.2439 -0.7373 C 0 0 0 0 0 0 -2.7209 3.7612 -1.3371 C 0 0 0 0 0 0 -1.5191 3.0275 -1.2950 C 0 0 0 0 0 0 -11.0592 -5.9894 -3.8769 H 0 0 0 0 0 0 -9.5428 -5.9247 -4.7692 H 0 0 0 0 0 0 -9.8552 -7.2545 -3.6541 H 0 0 0 0 0 0 -9.8546 -5.6305 -1.7305 H 0 0 0 0 0 0 -9.5452 -4.3132 -2.8353 H 0 0 0 0 0 0 -7.3572 -5.3665 -3.4790 H 0 0 0 0 0 0 -7.6663 -6.6841 -2.3744 H 0 0 0 0 0 0 -7.7053 -5.0659 -0.4553 H 0 0 0 0 0 0 -7.3959 -3.7483 -1.5609 H 0 0 0 0 0 0 -5.1981 -4.7907 -2.1947 H 0 0 0 0 0 0 -5.5074 -6.1136 -1.0853 H 0 0 0 0 0 0 0.7462 -7.2702 0.6459 H 0 0 0 0 0 0 3.1886 -7.7004 0.7431 H 0 0 0 0 0 0 4.7918 -5.8614 0.2515 H 0 0 0 0 0 0 3.9784 -3.6321 -0.3578 H 0 0 0 0 0 0 0.3997 -2.8307 -0.6836 H 0 0 0 0 0 0 3.1134 -1.7198 -0.4505 H 0 0 0 0 0 0 4.0574 0.3576 -0.3014 H 0 0 0 0 0 0 3.6478 2.1540 -0.3255 H 0 0 0 0 0 0 -2.6333 0.3028 0.4525 H 0 0 0 0 0 0 -4.7359 1.5932 0.3674 H 0 0 0 0 0 0 -4.8070 3.8058 -0.7710 H 0 0 0 0 0 0 -2.7507 4.7201 -1.8341 H 0 0 0 0 0 0 -0.6396 3.4346 -1.7719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 7 14 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 12 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 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03858570 > 99.5355 > 6.11407e-05 > 1 $$$$ ZINC03858790 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -2.4236 4.5216 -2.4379 C 0 0 0 0 0 0 -1.4722 3.4509 -2.9742 C 0 0 0 0 0 0 -1.6652 3.3501 -4.3767 O 0 0 0 0 0 0 -0.9535 2.4030 -5.0820 C 0 0 0 0 0 0 0.0241 1.5605 -4.4948 C 0 0 0 0 0 0 0.7373 0.6257 -5.2716 C 0 0 0 0 0 0 0.4954 0.5508 -6.6578 C 0 0 0 0 0 0 -0.4719 1.3802 -7.2518 C 0 0 0 0 0 0 -1.2093 2.2901 -6.4714 C 0 0 0 0 0 0 -2.1320 3.0797 -7.1136 O 0 0 0 0 0 0 -3.4830 2.9712 -6.6570 C 0 0 0 0 0 0 -4.0393 4.3593 -6.3224 C 0 0 0 0 0 0 -5.2553 4.5447 -6.3421 O 0 0 0 0 0 0 -3.1260 5.2907 -6.0105 N 0 0 0 0 0 0 -3.2676 6.6497 -5.6308 C 0 0 0 0 0 0 -4.4843 7.3693 -5.6984 C 0 0 0 0 0 0 -4.5303 8.7186 -5.3027 C 0 0 0 0 0 0 -3.3650 9.3568 -4.8424 C 0 0 0 0 0 0 -2.1507 8.6476 -4.7791 C 0 0 0 0 0 0 -2.0917 7.2879 -5.1744 C 0 0 0 0 0 0 -0.9398 6.5265 -5.1407 O 0 0 0 0 0 0 0.2395 7.1104 -4.6097 C 0 0 0 0 0 0 1.7542 -0.2192 -4.6328 C 0 0 0 0 0 0 1.9116 -1.5595 -4.7211 C 0 0 0 0 0 0 1.0953 -2.5858 -5.3324 C 0 0 0 0 0 0 -0.1669 -2.4948 -5.7851 C 0 0 0 0 0 0 1.8131 -3.7458 -5.2600 N 0 0 0 0 0 0 1.3294 -4.6195 -5.1098 H 0 0 0 0 0 0 2.9752 -3.5289 -4.5285 N 0 0 0 0 0 0 3.0795 -2.2278 -4.1630 C 0 0 0 0 0 0 3.9913 -1.7196 -3.5091 O 0 0 0 0 0 0 3.8672 -4.6073 -4.2539 C 0 0 0 0 0 0 4.6258 -4.6570 -3.0602 C 0 0 0 0 0 0 5.4813 -5.7456 -2.8010 C 0 0 0 0 0 0 5.5853 -6.7986 -3.7289 C 0 0 0 0 0 0 4.8321 -6.7622 -4.9171 C 0 0 0 0 0 0 3.9758 -5.6743 -5.1769 C 0 0 0 0 0 0 -2.2079 5.4934 -2.8810 H 0 0 0 0 0 0 -3.4602 4.2746 -2.6685 H 0 0 0 0 0 0 -2.3332 4.6203 -1.3563 H 0 0 0 0 0 0 -1.6863 2.4969 -2.4899 H 0 0 0 0 0 0 -0.4412 3.7286 -2.7503 H 0 0 0 0 0 0 0.2483 1.6146 -3.4409 H 0 0 0 0 0 0 1.0532 -0.1445 -7.2690 H 0 0 0 0 0 0 -0.6541 1.3178 -8.3145 H 0 0 0 0 0 0 -4.0818 2.5353 -7.4569 H 0 0 0 0 0 0 -3.5975 2.3187 -5.7898 H 0 0 0 0 0 0 -2.1761 4.9410 -5.9816 H 0 0 0 0 0 0 -5.3938 6.9099 -6.0537 H 0 0 0 0 0 0 -5.4625 9.2622 -5.3558 H 0 0 0 0 0 0 -3.4017 10.3935 -4.5403 H 0 0 0 0 0 0 -1.2768 9.1717 -4.4253 H 0 0 0 0 0 0 0.5675 7.9609 -5.2088 H 0 0 0 0 0 0 0.0967 7.4274 -3.5758 H 0 0 0 0 0 0 1.0405 6.3713 -4.6198 H 0 0 0 0 0 0 2.5266 0.3350 -4.1163 H 0 0 0 0 0 0 -0.7249 -1.5718 -5.7542 H 0 0 0 0 0 0 -0.6815 -3.3567 -6.1839 H 0 0 0 0 0 0 4.5581 -3.8641 -2.3293 H 0 0 0 0 0 0 6.0583 -5.7701 -1.8879 H 0 0 0 0 0 0 6.2442 -7.6318 -3.5298 H 0 0 0 0 0 0 4.9145 -7.5675 -5.6327 H 0 0 0 0 0 0 3.4164 -5.6587 -6.1008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 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 26 57 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 2 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC03858790 > 48.0717 > 9.92168e-05 > 1 $$$$ ZINC03858791 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -2.7028 1.6326 1.0574 C 0 0 0 0 0 0 -1.2013 1.9078 0.9632 C 0 0 0 0 0 0 -0.7084 1.2712 -0.2052 O 0 0 0 0 0 0 0.6323 1.3755 -0.5098 C 0 0 0 0 0 0 1.5591 2.1018 0.2803 C 0 0 0 0 0 0 2.9286 2.1435 -0.0527 C 0 0 0 0 0 0 3.3756 1.4547 -1.1984 C 0 0 0 0 0 0 2.4671 0.7334 -1.9925 C 0 0 0 0 0 0 1.0987 0.7027 -1.6670 C 0 0 0 0 0 0 0.2690 -0.0325 -2.4799 O 0 0 0 0 0 0 -0.8357 0.6649 -3.0627 C 0 0 0 0 0 0 -2.1501 -0.0470 -2.7229 C 0 0 0 0 0 0 -3.1487 0.1636 -3.4103 O 0 0 0 0 0 0 -2.1101 -0.8631 -1.6594 N 0 0 0 0 0 0 -3.1208 -1.6416 -1.0412 C 0 0 0 0 0 0 -4.3871 -1.8977 -1.6186 C 0 0 0 0 0 0 -5.3288 -2.6878 -0.9344 C 0 0 0 0 0 0 -5.0111 -3.2291 0.3241 C 0 0 0 0 0 0 -3.7501 -2.9833 0.8996 C 0 0 0 0 0 0 -2.7934 -2.1885 0.2204 C 0 0 0 0 0 0 -1.5380 -1.9011 0.7190 O 0 0 0 0 0 0 -1.1965 -2.3845 2.0085 C 0 0 0 0 0 0 3.8425 2.9268 0.7973 C 0 0 0 0 0 0 5.0569 2.5957 1.2977 C 0 0 0 0 0 0 5.9321 3.4535 2.0601 C 0 0 0 0 0 0 5.6992 4.7173 2.4546 C 0 0 0 0 0 0 7.0547 2.7306 2.3404 N 0 0 0 0 0 0 7.5137 2.8409 3.2332 H 0 0 0 0 0 0 6.9063 1.4390 1.8535 N 0 0 0 0 0 0 5.7184 1.2922 1.2152 C 0 0 0 0 0 0 5.3062 0.2523 0.7031 O 0 0 0 0 0 0 7.9409 0.4760 2.0438 C 0 0 0 0 0 0 7.6515 -0.8975 2.2246 C 0 0 0 0 0 0 8.6897 -1.8254 2.4365 C 0 0 0 0 0 0 10.0279 -1.3913 2.4753 C 0 0 0 0 0 0 10.3272 -0.0270 2.3025 C 0 0 0 0 0 0 9.2894 0.9018 2.0910 C 0 0 0 0 0 0 -3.1382 2.1235 1.9274 H 0 0 0 0 0 0 -3.2229 1.9944 0.1700 H 0 0 0 0 0 0 -2.8987 0.5642 1.1436 H 0 0 0 0 0 0 -0.6995 1.5189 1.8506 H 0 0 0 0 0 0 -1.0295 2.9839 0.9117 H 0 0 0 0 0 0 1.2410 2.6298 1.1653 H 0 0 0 0 0 0 4.4202 1.4713 -1.4734 H 0 0 0 0 0 0 2.8222 0.2010 -2.8622 H 0 0 0 0 0 0 -0.8991 1.7103 -2.7567 H 0 0 0 0 0 0 -0.7077 0.6648 -4.1453 H 0 0 0 0 0 0 -1.2218 -0.8579 -1.1733 H 0 0 0 0 0 0 -4.6559 -1.5030 -2.5864 H 0 0 0 0 0 0 -6.2942 -2.8789 -1.3800 H 0 0 0 0 0 0 -5.7348 -3.8370 0.8475 H 0 0 0 0 0 0 -3.5405 -3.4185 1.8641 H 0 0 0 0 0 0 -1.8727 -1.9965 2.7714 H 0 0 0 0 0 0 -1.2005 -3.4748 2.0394 H 0 0 0 0 0 0 -0.1897 -2.0511 2.2603 H 0 0 0 0 0 0 3.5002 3.9350 0.9679 H 0 0 0 0 0 0 4.7839 5.2351 2.2091 H 0 0 0 0 0 0 6.4293 5.2664 3.0312 H 0 0 0 0 0 0 6.6315 -1.2537 2.2054 H 0 0 0 0 0 0 8.4562 -2.8721 2.5682 H 0 0 0 0 0 0 10.8236 -2.1050 2.6349 H 0 0 0 0 0 0 11.3543 0.3071 2.3272 H 0 0 0 0 0 0 9.5403 1.9425 1.9473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 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 26 57 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 2 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC03858791 > 49.8607 > 0.00010975 > 1 $$$$ ZINC03859012 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -8.9289 7.0668 -8.8227 C 0 0 0 0 0 0 -7.6061 6.3606 -9.0815 C 0 0 0 0 0 0 -7.1806 6.0812 -10.3304 C 0 0 0 0 0 0 -5.9254 5.4104 -10.5621 C 0 0 0 0 0 0 -5.1743 5.0576 -9.5081 C 0 0 0 0 0 0 -5.5684 5.3213 -8.1746 N 0 0 0 0 0 0 -6.8082 5.9925 -7.9125 C 0 0 0 0 0 0 -7.1694 6.2407 -6.6891 N 0 0 0 0 0 0 -6.3630 5.8614 -5.6192 C 0 0 0 0 0 0 -5.1984 5.2170 -5.7980 C 0 0 0 0 0 0 -4.7414 4.9137 -7.1591 C 0 0 0 0 0 0 -3.6755 4.3247 -7.3532 O 0 0 0 0 0 0 -4.3980 4.8045 -4.6640 C 0 0 0 0 0 0 -4.8212 5.0469 -3.4030 C 0 0 0 0 0 0 -6.0848 5.7285 -3.2334 C 0 0 0 0 0 0 -5.9790 5.6316 -1.2133 H 0 0 0 0 0 0 -6.8176 6.1412 -4.3194 N 0 0 0 0 0 0 -8.0875 6.8928 -4.1352 C 0 0 0 0 0 0 -9.3025 5.9525 -4.0710 C 0 0 0 0 0 0 -10.5987 6.7318 -4.0012 C 0 0 0 0 0 0 -11.3189 6.8219 -2.7948 C 0 0 0 0 0 0 -12.5143 7.5617 -2.7432 C 0 0 0 0 0 0 -13.0069 8.2212 -3.8968 C 0 0 0 0 0 0 -12.2890 8.1270 -5.1114 C 0 0 0 0 0 0 -11.0866 7.3791 -5.1544 C 0 0 0 0 0 0 -12.8137 8.7883 -6.2020 O 0 0 0 0 0 0 -12.1824 8.6371 -7.4639 C 0 0 0 0 0 0 -14.1674 8.9658 -3.9137 O 0 0 0 0 0 0 -14.9483 9.0383 -2.7304 C 0 0 0 0 0 0 -4.0169 4.6126 -2.2406 C 0 0 0 0 0 0 -4.4032 4.7201 -1.0769 O 0 0 0 0 0 0 -2.8093 4.0947 -2.5166 N 0 0 0 0 0 0 -1.8646 3.6372 -1.5040 C 0 0 0 0 0 0 -0.6185 3.0331 -2.1248 C 0 0 0 0 0 0 -0.6872 1.8785 -2.9294 C 0 0 0 0 0 0 0.4994 1.3590 -3.4713 C 0 0 0 0 0 0 1.7132 2.0046 -3.1792 C 0 0 0 0 0 0 1.7882 3.1021 -2.4029 N 0 0 0 0 0 0 0.6516 3.5952 -1.8801 C 0 0 0 0 0 0 -8.7739 7.9839 -8.2531 H 0 0 0 0 0 0 -9.4232 7.3361 -9.7569 H 0 0 0 0 0 0 -9.6050 6.4196 -8.2631 H 0 0 0 0 0 0 -7.7857 6.3612 -11.1817 H 0 0 0 0 0 0 -5.5951 5.1955 -11.5703 H 0 0 0 0 0 0 -4.2251 4.5533 -9.6402 H 0 0 0 0 0 0 -3.4698 4.2903 -4.8730 H 0 0 0 0 0 0 -8.0435 7.5209 -3.2468 H 0 0 0 0 0 0 -8.2201 7.6062 -4.9492 H 0 0 0 0 0 0 -9.3366 5.3118 -4.9541 H 0 0 0 0 0 0 -9.2306 5.2832 -3.2127 H 0 0 0 0 0 0 -10.9726 6.3253 -1.9001 H 0 0 0 0 0 0 -13.0421 7.6095 -1.8030 H 0 0 0 0 0 0 -10.5240 7.2949 -6.0707 H 0 0 0 0 0 0 -12.7533 9.1805 -8.2169 H 0 0 0 0 0 0 -11.1729 9.0495 -7.4561 H 0 0 0 0 0 0 -12.1461 7.5909 -7.7705 H 0 0 0 0 0 0 -15.8364 9.6401 -2.9236 H 0 0 0 0 0 0 -15.2836 8.0505 -2.4118 H 0 0 0 0 0 0 -14.3985 9.5153 -1.9181 H 0 0 0 0 0 0 -2.4930 4.0429 -3.4723 H 0 0 0 0 0 0 -2.3368 2.8865 -0.8670 H 0 0 0 0 0 0 -1.5927 4.4717 -0.8542 H 0 0 0 0 0 0 -1.6336 1.3977 -3.1301 H 0 0 0 0 0 0 0.4899 0.4764 -4.0943 H 0 0 0 0 0 0 2.6449 1.6311 -3.5781 H 0 0 0 0 0 0 0.7581 4.4728 -1.2594 H 0 0 0 0 0 0 -6.5613 5.9742 -1.9885 N 0 3 0 0 0 0 -7.4231 6.4538 -1.7734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 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 46 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 17 1 0 0 0 15 67 2 0 0 0 16 67 1 0 0 0 17 18 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 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 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 53 1 0 0 0 26 27 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 39 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03859012 > 55.0776 > 9.80225e-05 > 1 $$$$ ZINC03859258 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -6.4206 3.2868 -1.9474 C 0 0 0 0 0 0 -5.9429 2.5366 -0.7182 C 0 0 0 0 0 0 -6.7139 1.8767 0.1739 C 0 0 0 0 0 0 -8.1828 1.8364 0.1048 C 0 0 0 0 0 0 -8.9397 3.0263 0.1671 C 0 0 0 0 0 0 -10.3469 2.9827 0.1196 C 0 0 0 0 0 0 -11.0077 1.7431 0.0147 C 0 0 0 0 0 0 -10.2608 0.5521 -0.0403 C 0 0 0 0 0 0 -8.8540 0.5987 0.0078 C 0 0 0 0 0 0 -12.3686 1.6859 -0.0321 O 0 0 0 0 0 0 -6.2137 1.2058 1.2785 N 0 0 0 0 0 0 -4.8609 1.1541 1.6007 N 0 0 0 0 0 0 -4.4516 0.6954 2.7890 C 0 0 0 0 0 0 -5.2467 0.2969 3.6389 O 0 0 0 0 0 0 -2.9487 0.6708 3.0671 C 0 0 0 0 0 0 -1.9290 1.5179 1.8100 S 0 0 0 0 0 0 -0.3333 1.2488 2.5157 C 0 0 0 0 0 0 -0.0931 0.5666 3.6377 N 0 0 0 0 0 0 1.2849 0.5766 3.8047 N 0 0 0 0 0 0 1.7945 1.2734 2.7793 C 0 0 0 0 0 0 0.8062 1.6979 1.9677 N 0 0 0 0 0 0 0.9373 2.4220 0.7621 C 0 0 0 0 0 0 1.5763 1.8324 -0.3492 C 0 0 0 0 0 0 1.7214 2.5592 -1.5463 C 0 0 0 0 0 0 1.2273 3.8765 -1.6396 C 0 0 0 0 0 0 0.5905 4.4663 -0.5284 C 0 0 0 0 0 0 0.4457 3.7418 0.6702 C 0 0 0 0 0 0 1.3858 4.6572 -2.9280 C 0 0 0 0 0 0 3.2315 1.4951 2.6084 C 0 0 0 0 0 0 3.7399 2.7541 2.2215 C 0 0 0 0 0 0 5.1251 2.9446 2.0482 C 0 0 0 0 0 0 6.0287 1.8750 2.2650 C 0 0 0 0 0 0 5.5160 0.6235 2.6591 C 0 0 0 0 0 0 4.1315 0.4327 2.8317 C 0 0 0 0 0 0 7.3947 1.9704 2.1177 O 0 0 0 0 0 0 7.9425 3.2253 1.7416 C 0 0 0 0 0 0 -6.2483 4.3559 -1.8250 H 0 0 0 0 0 0 -5.8651 2.9499 -2.8226 H 0 0 0 0 0 0 -7.4793 3.1293 -2.1511 H 0 0 0 0 0 0 -4.8722 2.5607 -0.5857 H 0 0 0 0 0 0 -8.4352 3.9775 0.2531 H 0 0 0 0 0 0 -10.9055 3.9054 0.1664 H 0 0 0 0 0 0 -10.7672 -0.3989 -0.1192 H 0 0 0 0 0 0 -8.2877 -0.3202 -0.0371 H 0 0 0 0 0 0 -12.7867 2.5309 0.0196 H 0 0 0 0 0 0 -6.8419 0.8363 1.9864 H 0 0 0 0 0 0 -4.2089 1.4782 0.9008 H 0 0 0 0 0 0 -2.6352 -0.3707 3.1444 H 0 0 0 0 0 0 -2.7739 1.1306 4.0403 H 0 0 0 0 0 0 1.9607 0.8242 -0.2871 H 0 0 0 0 0 0 2.2146 2.1003 -2.3914 H 0 0 0 0 0 0 0.2105 5.4761 -0.5902 H 0 0 0 0 0 0 -0.0439 4.2023 1.5164 H 0 0 0 0 0 0 2.3324 5.1980 -2.9269 H 0 0 0 0 0 0 1.3718 3.9912 -3.7914 H 0 0 0 0 0 0 0.5777 5.3793 -3.0494 H 0 0 0 0 0 0 3.0691 3.5844 2.0584 H 0 0 0 0 0 0 5.4689 3.9228 1.7495 H 0 0 0 0 0 0 6.1952 -0.1985 2.8326 H 0 0 0 0 0 0 3.7573 -0.5341 3.1379 H 0 0 0 0 0 0 9.0270 3.1389 1.6755 H 0 0 0 0 0 0 7.5772 3.5428 0.7640 H 0 0 0 0 0 0 7.7179 3.9959 2.4803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 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 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 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 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03859258 > 9.6903 > 0.000120263 > 1 $$$$ ZINC03859324 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.7009 3.9264 -4.2292 C 0 0 0 0 0 0 3.6250 2.9165 -3.8541 C 0 0 0 0 0 0 3.8108 1.7273 -4.0954 O 0 0 0 0 0 0 2.5192 3.4263 -3.2844 N 0 0 0 0 0 0 1.3513 2.7601 -2.8202 C 0 0 0 0 0 0 1.2833 1.3701 -2.5655 C 0 0 0 0 0 0 0.0909 0.7929 -2.0892 C 0 0 0 0 0 0 -1.0514 1.5803 -1.8505 C 0 0 0 0 0 0 -0.9804 2.9729 -2.0965 C 0 0 0 0 0 0 0.2113 3.5531 -2.5728 C 0 0 0 0 0 0 -2.1713 0.9279 -1.3847 O 0 0 0 0 0 0 -3.3441 1.6945 -1.1283 C 0 0 0 0 0 0 -4.4995 0.8547 -0.6045 C 0 0 0 0 0 0 -4.2791 -0.4774 -0.1931 C 0 0 0 0 0 0 -5.3341 -1.2624 0.3154 C 0 0 0 0 0 0 -6.6254 -0.7069 0.3847 C 0 0 0 0 0 0 -6.8543 0.6225 -0.0174 C 0 0 0 0 0 0 -5.7922 1.4209 -0.5111 C 0 0 0 0 0 0 -5.9456 2.7321 -0.9133 O 0 0 0 0 0 0 -7.2322 3.3243 -0.8102 C 0 0 0 0 0 0 -5.1285 -2.6615 0.7238 C 0 0 0 0 0 0 -4.2283 -3.1905 1.5941 C 0 0 0 0 0 0 -3.3276 -2.3910 2.4413 C 0 0 0 0 0 0 -3.3127 -1.1650 2.5181 O 0 0 0 0 0 0 -2.4604 -3.0693 3.1972 N 0 0 0 0 0 0 -2.3508 -4.3960 3.3124 C 0 0 0 0 0 0 -1.4971 -4.8537 4.0694 O 0 0 0 0 0 0 -3.2009 -5.1628 2.5799 N 0 0 0 0 0 0 -4.1538 -4.6560 1.7449 C 0 0 0 0 0 0 -4.9089 -5.4111 1.1205 O 0 0 0 0 0 0 -3.2084 -6.6202 2.8407 C 0 0 0 0 0 0 -4.2612 -7.0375 3.8253 C 0 0 0 0 0 0 -4.8056 -8.2485 4.1499 C 0 0 0 0 0 0 -5.7604 -8.0005 5.1747 C 0 0 0 0 0 0 -5.7265 -6.6547 5.4043 C 0 0 0 0 0 0 -4.8170 -6.0528 4.5914 O 0 0 0 0 0 0 5.0348 4.4767 -3.3498 H 0 0 0 0 0 0 5.5647 3.4173 -4.6582 H 0 0 0 0 0 0 4.3228 4.6327 -4.9681 H 0 0 0 0 0 0 2.5014 4.4300 -3.2110 H 0 0 0 0 0 0 2.1332 0.7229 -2.7202 H 0 0 0 0 0 0 0.0529 -0.2699 -1.9021 H 0 0 0 0 0 0 -1.8272 3.6199 -1.9275 H 0 0 0 0 0 0 0.2351 4.6178 -2.7513 H 0 0 0 0 0 0 -3.1325 2.4674 -0.3880 H 0 0 0 0 0 0 -3.6655 2.1842 -2.0490 H 0 0 0 0 0 0 -3.2872 -0.8985 -0.2614 H 0 0 0 0 0 0 -7.4496 -1.2980 0.7572 H 0 0 0 0 0 0 -7.8592 1.0060 0.0655 H 0 0 0 0 0 0 -7.1811 4.3569 -1.1551 H 0 0 0 0 0 0 -7.9613 2.8050 -1.4336 H 0 0 0 0 0 0 -7.5829 3.3395 0.2227 H 0 0 0 0 0 0 -5.7510 -3.3485 0.1672 H 0 0 0 0 0 0 -1.8358 -2.5191 3.7645 H 0 0 0 0 0 0 -3.3570 -7.1665 1.9076 H 0 0 0 0 0 0 -2.2389 -6.9792 3.1896 H 0 0 0 0 0 0 -4.5485 -9.1976 3.7024 H 0 0 0 0 0 0 -6.3914 -8.7163 5.6813 H 0 0 0 0 0 0 -6.2547 -5.9943 6.0770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 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 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 53 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 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 M END > ZINC03859324 > -37.8847 > 5.46796e-05 > 1 $$$$ ZINC03859801 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -6.1026 -2.6109 -0.9880 C 0 0 0 0 0 0 -4.8029 -1.9882 -0.5220 C 0 0 0 0 0 0 -4.3047 -2.2703 0.7657 C 0 0 0 0 0 0 -3.0968 -1.6897 1.1988 C 0 0 0 0 0 0 -2.3790 -0.8123 0.3566 C 0 0 0 0 0 0 -2.8776 -0.5443 -0.9409 C 0 0 0 0 0 0 -4.0857 -1.1250 -1.3743 C 0 0 0 0 0 0 -1.0868 -0.2122 0.8331 C 0 0 0 0 0 0 -0.3795 -0.8105 1.6431 O 0 0 0 0 0 0 -0.8431 1.0246 0.3739 N 0 0 0 0 0 0 0.2349 1.8860 0.6172 C 0 0 0 0 0 0 1.4724 1.4667 1.0106 C 0 0 0 0 0 0 2.7484 2.0833 1.2523 C 0 0 0 0 0 0 3.8950 1.5875 1.8097 C 0 0 0 0 0 0 4.8519 2.6408 1.7859 C 0 0 0 0 0 0 4.2291 3.7111 1.2112 C 0 0 0 0 0 0 2.9457 3.3818 0.9001 O 0 0 0 0 0 0 4.6458 5.0868 0.9627 C 0 0 0 0 0 0 5.4124 5.7526 1.9463 C 0 0 0 0 0 0 5.7903 7.0971 1.7785 C 0 0 0 0 0 0 5.4094 7.7938 0.6198 C 0 0 0 0 0 0 4.6481 7.1433 -0.3680 C 0 0 0 0 0 0 4.2673 5.7913 -0.2164 C 0 0 0 0 0 0 3.4878 5.1559 -1.2970 N 0 3 0 0 0 0 2.5449 5.7896 -1.7581 O 0 0 0 0 0 0 3.8334 4.0447 -1.6859 O 0 5 0 0 0 0 -0.1618 3.2650 0.3506 C 0 0 0 0 0 0 -1.0300 3.5657 -0.4677 O 0 0 0 0 0 0 0.4074 4.1819 1.1358 N 0 0 0 0 0 0 0.1857 5.6154 1.0163 C 0 0 0 0 0 0 1.1184 6.3872 1.9593 C 0 0 0 0 0 0 0.9762 7.9088 1.8118 C 0 0 0 0 0 0 1.9128 8.6177 2.6618 N 0 0 0 0 0 0 1.9404 8.6343 4.0512 C 0 0 0 0 0 0 2.9932 9.4427 4.4156 C 0 0 0 0 0 0 3.6152 9.9392 3.2735 N 0 0 0 0 0 0 2.9193 9.4135 2.2742 C 0 0 0 0 0 0 -6.0996 -2.7567 -2.0686 H 0 0 0 0 0 0 -6.2591 -3.5828 -0.5191 H 0 0 0 0 0 0 -6.9425 -1.9654 -0.7302 H 0 0 0 0 0 0 -4.8433 -2.9348 1.4261 H 0 0 0 0 0 0 -2.7182 -1.9177 2.1857 H 0 0 0 0 0 0 -2.3374 0.0992 -1.6206 H 0 0 0 0 0 0 -4.4563 -0.9084 -2.3662 H 0 0 0 0 0 0 -1.5780 1.4576 -0.1707 H 0 0 0 0 0 0 1.5750 0.4023 1.1478 H 0 0 0 0 0 0 4.0296 0.5836 2.1867 H 0 0 0 0 0 0 5.8699 2.6246 2.1448 H 0 0 0 0 0 0 5.7021 5.2400 2.8532 H 0 0 0 0 0 0 6.3636 7.6010 2.5445 H 0 0 0 0 0 0 5.6964 8.8281 0.4950 H 0 0 0 0 0 0 4.3584 7.6804 -1.2600 H 0 0 0 0 0 0 1.1024 3.8556 1.7887 H 0 0 0 0 0 0 0.3614 5.9191 -0.0180 H 0 0 0 0 0 0 -0.8585 5.8402 1.2403 H 0 0 0 0 0 0 0.9175 6.0982 2.9915 H 0 0 0 0 0 0 2.1532 6.1114 1.7579 H 0 0 0 0 0 0 1.1508 8.2045 0.7759 H 0 0 0 0 0 0 -0.0340 8.2297 2.0689 H 0 0 0 0 0 0 1.2329 8.0859 4.6549 H 0 0 0 0 0 0 3.3450 9.7075 5.4027 H 0 0 0 0 0 0 3.1506 9.6090 1.2369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 48 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 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 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 37 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 37 62 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03859801 > -5.3757 > 5.10185e-05 > 1 $$$$ ZINC03859801 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -5.2729 -1.9894 2.5469 C 0 0 0 0 0 0 -4.2714 -0.8902 2.2560 C 0 0 0 0 0 0 -4.7158 0.4238 2.0094 C 0 0 0 0 0 0 -3.7848 1.4463 1.7428 C 0 0 0 0 0 0 -2.4014 1.1651 1.7100 C 0 0 0 0 0 0 -1.9598 -0.1530 1.9764 C 0 0 0 0 0 0 -2.8915 -1.1750 2.2439 C 0 0 0 0 0 0 -1.4239 2.2691 1.4374 C 0 0 0 0 0 0 -1.6575 3.4235 1.8050 O 0 0 0 0 0 0 -0.3463 1.9038 0.7176 N 0 0 0 0 0 0 0.6994 2.7387 0.2837 C 0 0 0 0 0 0 1.1766 2.5738 -0.9732 C 0 0 0 0 0 0 2.2385 3.1989 -1.7137 C 0 0 0 0 0 0 2.4961 3.2512 -3.0561 C 0 0 0 0 0 0 3.6805 4.0240 -3.2134 C 0 0 0 0 0 0 4.0574 4.4074 -1.9587 C 0 0 0 0 0 0 3.1920 3.9025 -1.0375 O 0 0 0 0 0 0 5.1973 5.1623 -1.4586 C 0 0 0 0 0 0 6.4957 4.7325 -1.8144 C 0 0 0 0 0 0 7.6346 5.3966 -1.3247 C 0 0 0 0 0 0 7.4870 6.5019 -0.4704 C 0 0 0 0 0 0 6.1993 6.9468 -0.1192 C 0 0 0 0 0 0 5.0436 6.2979 -0.6126 C 0 0 0 0 0 0 3.7179 6.8439 -0.2480 N 0 3 0 0 0 0 3.5872 7.3184 0.8779 O 0 0 0 0 0 0 2.8312 6.8657 -1.0974 O 0 5 0 0 0 0 1.2472 3.7646 1.1715 C 0 0 0 0 0 0 1.4426 4.9322 0.8549 O 0 0 0 0 0 0 1.4603 3.3202 2.4172 N 0 0 0 0 0 0 1.9300 4.1338 3.5349 C 0 0 0 0 0 0 0.7643 4.5841 4.4448 C 0 0 0 0 0 0 0.5072 6.1055 4.4778 C 0 0 0 0 0 0 0.2185 6.6856 3.1605 N 0 0 0 0 0 0 0.9808 7.5897 2.4646 C 0 0 0 0 0 0 0.3415 7.8088 1.2711 C 0 0 0 0 0 0 -0.8813 6.3813 2.4570 C 0 0 0 0 0 0 -4.8986 -2.9582 2.2144 H 0 0 0 0 0 0 -5.4694 -2.0470 3.6178 H 0 0 0 0 0 0 -6.2175 -1.8027 2.0349 H 0 0 0 0 0 0 -5.7724 0.6524 2.0266 H 0 0 0 0 0 0 -4.1396 2.4507 1.5588 H 0 0 0 0 0 0 -0.9077 -0.3972 1.9926 H 0 0 0 0 0 0 -2.5446 -2.1788 2.4467 H 0 0 0 0 0 0 -0.3683 0.9659 0.3482 H 0 0 0 0 0 0 0.6904 1.8074 -1.5595 H 0 0 0 0 0 0 1.9077 2.7878 -3.8349 H 0 0 0 0 0 0 4.1981 4.2747 -4.1273 H 0 0 0 0 0 0 6.6278 3.8741 -2.4591 H 0 0 0 0 0 0 8.6227 5.0545 -1.6001 H 0 0 0 0 0 0 8.3607 7.0125 -0.0915 H 0 0 0 0 0 0 6.0965 7.8080 0.5251 H 0 0 0 0 0 0 1.2947 2.3405 2.5888 H 0 0 0 0 0 0 2.6197 3.5163 4.1122 H 0 0 0 0 0 0 2.5243 4.9821 3.1880 H 0 0 0 0 0 0 -0.1550 4.0599 4.1783 H 0 0 0 0 0 0 0.9824 4.2632 5.4647 H 0 0 0 0 0 0 -0.3327 6.3347 5.1354 H 0 0 0 0 0 0 1.3760 6.6215 4.8895 H 0 0 0 0 0 0 1.9291 7.9677 2.8258 H 0 0 0 0 0 0 0.6319 8.4073 0.4164 H 0 0 0 0 0 0 -1.6527 5.6860 2.7447 H 0 0 0 0 0 0 -0.8012 7.0519 1.3008 N 0 3 0 0 0 0 -1.4513 6.9513 0.5298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 44 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 17 1 0 0 0 13 14 2 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 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 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 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 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 36 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 62 1 0 0 0 36 61 1 0 0 0 36 62 2 0 0 0 62 63 1 0 0 0 M CHG 3 24 1 26 -1 62 1 M END > ZINC03859801 > 11.7822 > 0.00010866 > 1 $$$$ ZINC03859865 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 3.8847 3.8435 6.4564 C 0 0 0 0 0 0 4.6790 4.0080 5.1602 C 0 0 0 0 0 0 4.3885 5.2840 4.6084 O 0 0 0 0 0 0 4.9916 5.6305 3.4162 C 0 0 0 0 0 0 5.8751 4.7978 2.6867 C 0 0 0 0 0 0 6.4424 5.2392 1.4706 C 0 0 0 0 0 0 6.1295 6.5269 0.9825 C 0 0 0 0 0 0 5.2525 7.3595 1.7012 C 0 0 0 0 0 0 4.6897 6.9077 2.9076 C 0 0 0 0 0 0 3.8370 7.7003 3.6106 O 0 0 0 0 0 0 7.3752 4.3137 0.6920 C 0 0 1 0 0 0 7.5944 3.4137 1.2661 H 0 0 0 0 0 0 6.8550 3.9149 -0.6685 C 0 0 0 0 0 0 6.6980 3.7360 -3.1128 H 0 0 0 0 0 0 7.6943 4.3010 -1.6361 C 0 0 0 0 0 0 7.5461 4.1359 -2.9632 O 0 0 0 0 0 0 8.8305 4.9649 -1.0350 C 0 0 0 0 0 0 9.7943 5.4657 -1.6107 O 0 0 0 0 0 0 8.6378 4.9484 0.3004 N 0 0 0 0 0 0 9.5691 5.5153 1.2825 C 0 0 0 0 0 0 9.6990 4.6655 2.5556 C 0 0 0 0 0 0 10.0223 3.3310 2.1977 O 0 0 0 0 0 0 10.1933 2.4905 3.3261 C 0 0 0 0 0 0 5.5735 3.2016 -0.8784 C 0 0 0 0 0 0 5.0462 3.1633 -1.9918 O 0 0 0 0 0 0 4.9482 2.5390 0.2994 C 0 0 0 0 0 0 5.6574 1.5102 0.9590 C 0 0 0 0 0 0 5.1226 0.8834 2.1000 C 0 0 0 0 0 0 3.8584 1.2742 2.6000 C 0 0 0 0 0 0 3.1385 2.2753 1.9214 C 0 0 0 0 0 0 3.6660 2.9143 0.7795 C 0 0 0 0 0 0 2.8531 4.0205 0.1223 C 0 0 0 0 0 0 3.2760 0.7525 3.7328 O 0 0 0 0 0 0 4.0612 -0.0862 4.5706 C 0 0 0 0 0 0 3.3654 -0.4058 5.8818 C 0 0 0 0 0 0 2.3262 0.4177 6.3672 C 0 0 0 0 0 0 1.7050 0.1260 7.5973 C 0 0 0 0 0 0 2.1222 -0.9883 8.3504 C 0 0 0 0 0 0 3.1621 -1.8096 7.8736 C 0 0 0 0 0 0 3.7838 -1.5172 6.6436 C 0 0 0 0 0 0 4.1491 4.6154 7.1792 H 0 0 0 0 0 0 2.8131 3.9108 6.2677 H 0 0 0 0 0 0 4.0821 2.8735 6.9133 H 0 0 0 0 0 0 4.3977 3.2195 4.4640 H 0 0 0 0 0 0 5.7463 3.9162 5.3670 H 0 0 0 0 0 0 6.1187 3.8074 3.0389 H 0 0 0 0 0 0 6.5534 6.8838 0.0546 H 0 0 0 0 0 0 5.0087 8.3440 1.3290 H 0 0 0 0 0 0 3.5632 7.2254 4.3841 H 0 0 0 0 0 0 10.5592 5.6202 0.8351 H 0 0 0 0 0 0 9.2407 6.5232 1.5375 H 0 0 0 0 0 0 10.4804 5.0832 3.1925 H 0 0 0 0 0 0 8.7737 4.6895 3.1324 H 0 0 0 0 0 0 11.0067 2.8427 3.9620 H 0 0 0 0 0 0 9.2805 2.4380 3.9211 H 0 0 0 0 0 0 10.4384 1.4807 2.9968 H 0 0 0 0 0 0 6.6244 1.1948 0.5926 H 0 0 0 0 0 0 5.7015 0.1056 2.5740 H 0 0 0 0 0 0 2.1718 2.5679 2.3055 H 0 0 0 0 0 0 3.4140 4.9558 0.1095 H 0 0 0 0 0 0 2.5979 3.7531 -0.9037 H 0 0 0 0 0 0 1.9215 4.2042 0.6581 H 0 0 0 0 0 0 4.2797 -1.0202 4.0505 H 0 0 0 0 0 0 5.0087 0.3987 4.8112 H 0 0 0 0 0 0 2.0008 1.2760 5.7968 H 0 0 0 0 0 0 0.9075 0.7572 7.9618 H 0 0 0 0 0 0 1.6444 -1.2129 9.2933 H 0 0 0 0 0 0 3.4829 -2.6641 8.4520 H 0 0 0 0 0 0 4.5828 -2.1501 6.2857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 15 2 0 0 0 13 24 1 0 0 0 14 16 1 0 0 0 15 17 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 20 21 1 0 0 0 20 50 1 0 0 0 20 51 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 23 54 1 0 0 0 23 55 1 0 0 0 23 56 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 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC03859865 > 11_S_19_13_6_12 > 38.6869 > 9.85388e-05 > 1 > 11_S_19_13_6_12 $$$$ ZINC03859865 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 7.4443 4.8873 7.6965 C 0 0 0 0 0 0 7.4975 4.8000 6.1705 C 0 0 0 0 0 0 6.6340 5.7928 5.6372 O 0 0 0 0 0 0 6.5134 5.8866 4.2659 C 0 0 0 0 0 0 7.2067 5.0707 3.3384 C 0 0 0 0 0 0 7.0158 5.2354 1.9483 C 0 0 0 0 0 0 6.1218 6.2267 1.4848 C 0 0 0 0 0 0 5.4320 7.0426 2.3992 C 0 0 0 0 0 0 5.6316 6.8698 3.7794 C 0 0 0 0 0 0 4.9708 7.6516 4.6751 O 0 0 0 0 0 0 7.7720 4.3244 0.9768 C 0 0 1 0 0 0 8.6710 4.0045 1.5080 H 0 0 0 0 0 0 7.0283 3.0297 0.5609 C 0 0 2 0 0 0 7.2285 2.2084 1.2470 H 0 0 0 0 0 0 7.6743 2.7612 -0.7831 C 0 0 0 0 0 0 7.7361 1.6545 -1.3243 O 0 0 0 0 0 0 8.2716 4.0700 -1.2997 C 0 0 0 0 0 0 8.6934 4.2675 -2.4400 O 0 0 0 0 0 0 8.2586 4.9343 -0.2698 N 0 0 0 0 0 0 8.9167 6.2479 -0.2995 C 0 0 0 0 0 0 10.0157 6.3771 0.7661 C 0 0 0 0 0 0 10.8783 5.2537 0.6817 O 0 0 0 0 0 0 11.9662 5.3317 1.5870 C 0 0 0 0 0 0 5.5142 3.1777 0.3150 C 0 0 0 0 0 0 5.0954 3.9606 -0.5417 O 0 0 0 0 0 0 4.6173 2.3382 1.1652 C 0 0 0 0 0 0 4.9032 2.2134 2.5448 C 0 0 0 0 0 0 4.0671 1.4686 3.3971 C 0 0 0 0 0 0 2.9120 0.8330 2.8861 C 0 0 0 0 0 0 2.6191 0.9653 1.5163 C 0 0 0 0 0 0 3.4492 1.7108 0.6509 C 0 0 0 0 0 0 3.0600 1.7955 -0.8188 C 0 0 0 0 0 0 2.0349 0.0861 3.6413 O 0 0 0 0 0 0 2.2901 -0.0568 5.0332 C 0 0 0 0 0 0 1.2261 -0.8864 5.7296 C 0 0 0 0 0 0 -0.0951 -0.9202 5.2341 C 0 0 0 0 0 0 -1.0825 -1.6761 5.8960 C 0 0 0 0 0 0 -0.7551 -2.3972 7.0605 C 0 0 0 0 0 0 0.5597 -2.3600 7.5639 C 0 0 0 0 0 0 1.5470 -1.6039 6.9016 C 0 0 0 0 0 0 7.7667 5.8694 8.0432 H 0 0 0 0 0 0 6.4314 4.7186 8.0627 H 0 0 0 0 0 0 8.0943 4.1411 8.1537 H 0 0 0 0 0 0 7.1809 3.8064 5.8492 H 0 0 0 0 0 0 8.5212 4.9619 5.8292 H 0 0 0 0 0 0 7.8919 4.3099 3.6785 H 0 0 0 0 0 0 5.9450 6.3606 0.4265 H 0 0 0 0 0 0 4.7448 7.7969 2.0439 H 0 0 0 0 0 0 5.2214 7.3862 5.5496 H 0 0 0 0 0 0 9.3661 6.4220 -1.2791 H 0 0 0 0 0 0 8.1773 7.0378 -0.1741 H 0 0 0 0 0 0 10.5750 7.2998 0.6028 H 0 0 0 0 0 0 9.5804 6.4403 1.7644 H 0 0 0 0 0 0 12.5874 6.2051 1.3840 H 0 0 0 0 0 0 11.6184 5.3814 2.6197 H 0 0 0 0 0 0 12.5919 4.4449 1.4851 H 0 0 0 0 0 0 5.7611 2.7055 2.9762 H 0 0 0 0 0 0 4.3294 1.4086 4.4420 H 0 0 0 0 0 0 1.7333 0.4815 1.1306 H 0 0 0 0 0 0 2.7279 2.8041 -1.0676 H 0 0 0 0 0 0 3.9019 1.5390 -1.4628 H 0 0 0 0 0 0 2.2460 1.1103 -1.0571 H 0 0 0 0 0 0 3.2600 -0.5345 5.1814 H 0 0 0 0 0 0 2.3167 0.9228 5.5127 H 0 0 0 0 0 0 -0.3526 -0.3665 4.3423 H 0 0 0 0 0 0 -2.0911 -1.7014 5.5094 H 0 0 0 0 0 0 -1.5127 -2.9771 7.5677 H 0 0 0 0 0 0 0.8104 -2.9111 8.4587 H 0 0 0 0 0 0 2.5526 -1.5779 7.2952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 49 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 24 1 0 0 0 15 17 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 20 21 1 0 0 0 20 50 1 0 0 0 20 51 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 23 54 1 0 0 0 23 55 1 0 0 0 23 56 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 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC03859865 > 11_R_19_6_13_12 > 13_S_15_24_11_14 > 32.157 > 8.38299e-05 > 1 > 11_R_19_6_13_12 > 13_S_15_24_11_14 $$$$ ZINC03859878 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.6381 -2.8453 -0.2295 C 0 0 0 0 0 0 -2.1416 -1.9201 -1.3467 C 0 0 0 0 0 0 -1.7884 -0.5250 -1.0881 N 0 0 0 0 0 0 -0.5071 0.0124 -1.2588 C 0 0 0 0 0 0 0.6892 -0.5656 -1.6972 C 0 0 0 0 0 0 1.8108 0.2898 -1.7467 C 0 0 0 0 0 0 1.6897 1.6525 -1.3643 C 0 0 0 0 0 0 0.5050 2.1651 -0.9485 N 0 0 0 0 0 0 -0.5591 1.3433 -0.9040 C 0 0 0 0 0 0 -1.8869 1.5904 -0.5271 N 0 0 0 0 0 0 -2.6094 0.4531 -0.6393 C 0 0 0 0 0 0 -3.8042 0.3238 -0.3750 O 0 0 0 0 0 0 -2.3686 2.8899 -0.0594 C 0 0 0 0 0 0 -2.8739 3.7633 -1.2178 C 0 0 0 0 0 0 2.8866 2.4066 -1.4601 N 0 0 0 0 0 0 3.1173 3.6948 -1.1509 C 0 0 0 0 0 0 2.2866 4.4797 -0.6976 O 0 0 0 0 0 0 4.5483 4.1706 -1.3977 C 0 0 0 0 0 0 4.7634 5.6551 -1.0356 C 0 0 0 0 0 0 6.1879 6.1346 -1.3051 C 0 0 0 0 0 0 7.0223 5.3533 -1.7587 O 0 0 0 0 0 0 6.4210 7.4285 -1.0272 N 0 0 0 0 0 0 7.6211 8.1793 -1.1608 C 0 0 0 0 0 0 7.5056 9.5862 -1.1574 C 0 0 0 0 0 0 8.6502 10.3987 -1.2690 C 0 0 0 0 0 0 9.9261 9.8159 -1.3821 C 0 0 0 0 0 0 10.0515 8.4114 -1.3661 C 0 0 0 0 0 0 8.9083 7.5965 -1.2557 C 0 0 0 0 0 0 11.0267 10.6279 -1.4819 O 0 0 0 0 0 0 11.8650 10.4406 -2.5511 C 0 0 0 0 0 0 11.3865 10.5220 -3.8770 C 0 0 0 0 0 0 12.2669 10.3323 -4.9603 C 0 0 0 0 0 0 13.6296 10.0665 -4.7223 C 0 0 0 0 0 0 14.1115 9.9926 -3.4008 C 0 0 0 0 0 0 13.2302 10.1819 -2.3180 C 0 0 0 0 0 0 -0.5537 -2.8060 -0.1279 H 0 0 0 0 0 0 -2.0748 -2.5721 0.7320 H 0 0 0 0 0 0 -1.9137 -3.8806 -0.4319 H 0 0 0 0 0 0 -3.2255 -2.0167 -1.4407 H 0 0 0 0 0 0 -1.7273 -2.2261 -2.3078 H 0 0 0 0 0 0 0.7522 -1.6056 -1.9815 H 0 0 0 0 0 0 2.7559 -0.1136 -2.0786 H 0 0 0 0 0 0 -3.1655 2.7425 0.6715 H 0 0 0 0 0 0 -1.5605 3.4019 0.4652 H 0 0 0 0 0 0 -3.2235 4.7284 -0.8501 H 0 0 0 0 0 0 -2.0810 3.9546 -1.9420 H 0 0 0 0 0 0 -3.7047 3.2882 -1.7410 H 0 0 0 0 0 0 3.6841 1.9056 -1.8113 H 0 0 0 0 0 0 5.2288 3.5484 -0.8147 H 0 0 0 0 0 0 4.7906 4.0104 -2.4494 H 0 0 0 0 0 0 4.0736 6.2778 -1.6073 H 0 0 0 0 0 0 4.5363 5.8144 0.0195 H 0 0 0 0 0 0 5.6151 7.9494 -0.7205 H 0 0 0 0 0 0 6.5378 10.0584 -1.0745 H 0 0 0 0 0 0 8.5528 11.4743 -1.2692 H 0 0 0 0 0 0 11.0281 7.9556 -1.4391 H 0 0 0 0 0 0 9.0477 6.5263 -1.2377 H 0 0 0 0 0 0 10.3422 10.7270 -4.0618 H 0 0 0 0 0 0 11.8959 10.3916 -5.9731 H 0 0 0 0 0 0 14.3052 9.9213 -5.5532 H 0 0 0 0 0 0 15.1568 9.7919 -3.2165 H 0 0 0 0 0 0 13.5990 10.1274 -1.3043 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 3 1 0 0 0 2 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 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 43 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC03859878 > -2.00394 > 9.59924e-05 > 1 $$$$ ZINC03859908 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.0063 -0.0212 -3.4371 C 0 0 0 0 0 0 1.1367 0.9919 -3.4550 C 0 0 0 0 0 0 1.5499 1.8039 -2.4550 C 0 0 0 0 0 0 2.6360 2.7760 -2.6803 C 0 0 0 0 0 0 3.6680 2.9318 -1.7267 C 0 0 0 0 0 0 4.7106 3.8534 -1.9431 C 0 0 0 0 0 0 4.7348 4.6283 -3.1165 C 0 0 0 0 0 0 3.7154 4.4791 -4.0763 C 0 0 0 0 0 0 2.6743 3.5554 -3.8584 C 0 0 0 0 0 0 5.7483 5.5175 -3.3145 O 0 0 0 0 0 0 1.0278 1.8603 -1.1689 N 0 0 0 0 0 0 0.2907 0.8344 -0.5956 N 0 0 0 0 0 0 0.1748 0.7202 0.7316 C 0 0 0 0 0 0 0.6941 1.5297 1.4990 O 0 0 0 0 0 0 -0.6309 -0.4577 1.2796 C 0 0 0 0 0 0 -1.1352 -1.6830 0.0218 S 0 0 0 0 0 0 -1.9848 -2.8251 1.0648 C 0 0 0 0 0 0 -2.1734 -2.6763 2.3780 N 0 0 0 0 0 0 -2.9070 -3.7812 2.7875 N 0 0 0 0 0 0 -3.1091 -4.5368 1.6991 C 0 0 0 0 0 0 -2.5465 -3.9596 0.6195 N 0 0 0 0 0 0 -2.5799 -4.4196 -0.7158 C 0 0 0 0 0 0 -3.8086 -4.4904 -1.4072 C 0 0 0 0 0 0 -3.8446 -4.9623 -2.7336 C 0 0 0 0 0 0 -2.6549 -5.3629 -3.3724 C 0 0 0 0 0 0 -1.4276 -5.2928 -2.6848 C 0 0 0 0 0 0 -1.3888 -4.8233 -1.3576 C 0 0 0 0 0 0 -3.8591 -5.7925 1.7362 C 0 0 0 0 0 0 -3.4114 -6.9340 1.0412 C 0 0 0 0 0 0 -4.1585 -8.1252 1.0775 C 0 0 0 0 0 0 -5.3656 -8.1965 1.8162 C 0 0 0 0 0 0 -5.8144 -7.0584 2.5257 C 0 0 0 0 0 0 -5.0547 -5.8631 2.4793 C 0 0 0 0 0 0 -6.9933 -7.1844 3.2313 O 0 0 0 0 0 0 -7.4258 -6.0920 4.0283 C 0 0 0 0 0 0 -6.1475 -9.3305 1.8916 O 0 0 0 0 0 0 -5.7151 -10.4995 1.2128 C 0 0 0 0 0 0 -0.3405 -0.1976 -4.4554 H 0 0 0 0 0 0 0.3480 -0.9720 -3.0271 H 0 0 0 0 0 0 -0.8513 0.3356 -2.8677 H 0 0 0 0 0 0 1.6671 1.0375 -4.3960 H 0 0 0 0 0 0 3.6731 2.3349 -0.8261 H 0 0 0 0 0 0 5.4948 3.9635 -1.2081 H 0 0 0 0 0 0 3.7189 5.0669 -4.9820 H 0 0 0 0 0 0 1.8933 3.4560 -4.5978 H 0 0 0 0 0 0 5.6786 6.0018 -4.1221 H 0 0 0 0 0 0 1.4176 2.5184 -0.5010 H 0 0 0 0 0 0 -0.1081 0.1590 -1.2338 H 0 0 0 0 0 0 -0.0323 -0.9538 2.0443 H 0 0 0 0 0 0 -1.5183 -0.0619 1.7744 H 0 0 0 0 0 0 -4.7265 -4.1869 -0.9237 H 0 0 0 0 0 0 -4.7860 -5.0169 -3.2613 H 0 0 0 0 0 0 -2.6839 -5.7233 -4.3911 H 0 0 0 0 0 0 -0.5150 -5.5987 -3.1762 H 0 0 0 0 0 0 -0.4431 -4.7721 -0.8367 H 0 0 0 0 0 0 -2.4905 -6.9037 0.4777 H 0 0 0 0 0 0 -3.7818 -8.9741 0.5287 H 0 0 0 0 0 0 -5.3710 -4.9769 3.0081 H 0 0 0 0 0 0 -6.6830 -5.8285 4.7825 H 0 0 0 0 0 0 -7.6491 -5.2166 3.4172 H 0 0 0 0 0 0 -8.3409 -6.3699 4.5511 H 0 0 0 0 0 0 -4.7492 -10.8430 1.5856 H 0 0 0 0 0 0 -6.4361 -11.2992 1.3819 H 0 0 0 0 0 0 -5.6521 -10.3353 0.1364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 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 49 1 0 0 0 15 50 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 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 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03859908 > 13.9598 > 5.42925e-05 > 1 $$$$ ZINC03859942 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -6.4275 3.3615 -1.9130 C 0 0 0 0 0 0 -5.9321 2.6302 -0.6794 C 0 0 0 0 0 0 -6.6872 1.9576 0.2168 C 0 0 0 0 0 0 -8.1547 1.8822 0.1484 C 0 0 0 0 0 0 -8.9395 3.0543 0.2023 C 0 0 0 0 0 0 -10.3452 2.9772 0.1554 C 0 0 0 0 0 0 -10.9767 1.7217 0.0596 C 0 0 0 0 0 0 -10.2019 0.5482 0.0131 C 0 0 0 0 0 0 -8.7966 0.6283 0.0605 C 0 0 0 0 0 0 -12.3359 1.6321 0.0135 O 0 0 0 0 0 0 -6.1711 1.3051 1.3252 N 0 0 0 0 0 0 -4.8166 1.2806 1.6436 N 0 0 0 0 0 0 -4.3929 0.8040 2.8198 C 0 0 0 0 0 0 -5.1758 0.3665 3.6618 O 0 0 0 0 0 0 -2.8892 0.8106 3.0953 C 0 0 0 0 0 0 -1.8834 1.6396 1.8149 S 0 0 0 0 0 0 -0.2834 1.4138 2.5259 C 0 0 0 0 0 0 -0.0323 0.7701 3.6680 N 0 0 0 0 0 0 1.3458 0.8029 3.8312 N 0 0 0 0 0 0 1.8445 1.4743 2.7835 C 0 0 0 0 0 0 0.8491 1.8599 1.9610 N 0 0 0 0 0 0 0.9686 2.5454 0.7319 C 0 0 0 0 0 0 1.6135 1.9295 -0.3604 C 0 0 0 0 0 0 1.7470 2.6160 -1.5828 C 0 0 0 0 0 0 1.2348 3.9296 -1.7274 C 0 0 0 0 0 0 0.5922 4.5347 -0.6290 C 0 0 0 0 0 0 0.4582 3.8527 0.5949 C 0 0 0 0 0 0 1.3211 4.6731 -2.8831 O 0 0 0 0 0 0 1.9610 4.0908 -4.0094 C 0 0 0 0 0 0 3.2776 1.7087 2.6005 C 0 0 0 0 0 0 3.7672 2.9647 2.1777 C 0 0 0 0 0 0 5.1489 3.1657 1.9930 C 0 0 0 0 0 0 6.0555 2.1141 2.2362 C 0 0 0 0 0 0 5.5729 0.8608 2.6644 C 0 0 0 0 0 0 4.1907 0.6612 2.8472 C 0 0 0 0 0 0 7.5417 2.3294 2.0383 C 0 0 0 0 0 0 -5.8638 3.0331 -2.7862 H 0 0 0 0 0 0 -7.4820 3.1776 -2.1159 H 0 0 0 0 0 0 -6.2807 4.4352 -1.7968 H 0 0 0 0 0 0 -4.8623 2.6803 -0.5477 H 0 0 0 0 0 0 -8.4576 4.0177 0.2812 H 0 0 0 0 0 0 -10.9254 3.8869 0.1956 H 0 0 0 0 0 0 -10.6858 -0.4150 -0.0588 H 0 0 0 0 0 0 -8.2088 -0.2773 0.0220 H 0 0 0 0 0 0 -12.7735 2.4676 0.0580 H 0 0 0 0 0 0 -6.7894 0.9141 2.0301 H 0 0 0 0 0 0 -4.1747 1.6354 0.9494 H 0 0 0 0 0 0 -2.5592 -0.2234 3.1997 H 0 0 0 0 0 0 -2.7208 1.2986 4.0559 H 0 0 0 0 0 0 2.0131 0.9300 -0.2644 H 0 0 0 0 0 0 2.2486 2.1121 -2.3945 H 0 0 0 0 0 0 0.1985 5.5356 -0.7302 H 0 0 0 0 0 0 -0.0374 4.3370 1.4241 H 0 0 0 0 0 0 3.0045 3.8544 -3.7972 H 0 0 0 0 0 0 1.4447 3.1883 -4.3391 H 0 0 0 0 0 0 1.9461 4.7994 -4.8375 H 0 0 0 0 0 0 3.0857 3.7827 1.9973 H 0 0 0 0 0 0 5.5086 4.1313 1.6672 H 0 0 0 0 0 0 6.2587 0.0481 2.8571 H 0 0 0 0 0 0 3.8265 -0.3007 3.1801 H 0 0 0 0 0 0 7.8259 2.0772 1.0165 H 0 0 0 0 0 0 7.8134 3.3689 2.2244 H 0 0 0 0 0 0 8.1198 1.7050 2.7201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 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 30 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 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 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03859942 > 8.57239 > 8.15827e-05 > 1 $$$$ ZINC03859949 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -4.0753 -11.0827 -7.2102 C 0 0 0 0 0 0 -3.5480 -9.8478 -7.6716 O 0 0 0 0 0 0 -3.6722 -8.7425 -6.8590 C 0 0 0 0 0 0 -3.1513 -7.5293 -7.3491 C 0 0 0 0 0 0 -3.2335 -6.3479 -6.5871 C 0 0 0 0 0 0 -3.8304 -6.3610 -5.3092 C 0 0 0 0 0 0 -4.3702 -7.5725 -4.8183 C 0 0 0 0 0 0 -4.2885 -8.7536 -5.5831 C 0 0 0 0 0 0 -3.9201 -5.0880 -4.5175 C 0 0 0 0 0 0 -4.0860 -4.0070 -5.0823 O 0 0 0 0 0 0 -3.7814 -5.2364 -3.1880 N 0 0 0 0 0 0 -3.7155 -4.2029 -2.2461 C 0 0 0 0 0 0 -4.4729 -4.3025 -1.1251 C 0 0 0 0 0 0 -4.5220 -3.4338 0.0675 C 0 0 0 0 0 0 -3.3457 -2.9024 0.6663 C 0 0 0 0 0 0 -3.4201 -2.0585 1.7976 C 0 0 0 0 0 0 -4.6915 -1.7654 2.3121 C 0 0 0 0 0 0 -5.8364 -2.2800 1.7428 C 0 0 0 0 0 0 -5.7879 -3.1200 0.6192 C 0 0 0 0 0 0 -6.9220 -1.8430 2.4296 O 0 0 0 0 0 0 -6.4222 -1.0272 3.4587 C 0 0 0 0 0 0 -5.0204 -0.9896 3.3752 O 0 0 0 0 0 0 -2.8027 -3.0916 -2.5178 C 0 0 0 0 0 0 -1.6508 -3.2266 -2.9255 O 0 0 0 0 0 0 -3.3639 -1.8903 -2.3389 N 0 0 0 0 0 0 -2.7098 -0.6219 -2.6445 C 0 0 0 0 0 0 -2.7124 -0.3296 -4.1549 C 0 0 0 0 0 0 -1.9731 0.9248 -4.4877 C 0 0 0 0 0 0 -0.7070 0.8880 -4.9407 N 0 0 0 0 0 0 -0.1809 0.0430 -5.0987 H 0 0 0 0 0 0 -0.3072 2.1982 -5.1333 C 0 0 0 0 0 0 0.8774 2.8056 -5.5852 C 0 0 0 0 0 0 0.9374 4.2123 -5.6557 C 0 0 0 0 0 0 -0.1780 4.9899 -5.2762 C 0 0 0 0 0 0 -1.3622 4.3681 -4.8232 C 0 0 0 0 0 0 -1.4465 2.9630 -4.7447 C 0 0 0 0 0 0 -2.4859 2.1445 -4.3343 N 0 0 0 0 0 0 -3.9000 -11.8517 -7.9625 H 0 0 0 0 0 0 -3.5876 -11.4054 -6.2895 H 0 0 0 0 0 0 -5.1522 -11.0204 -7.0477 H 0 0 0 0 0 0 -2.6862 -7.5055 -8.3240 H 0 0 0 0 0 0 -2.8335 -5.4253 -6.9849 H 0 0 0 0 0 0 -4.8654 -7.6081 -3.8593 H 0 0 0 0 0 0 -4.7126 -9.6565 -5.1716 H 0 0 0 0 0 0 -3.6674 -6.1744 -2.8449 H 0 0 0 0 0 0 -5.1245 -5.1614 -1.0504 H 0 0 0 0 0 0 -2.3718 -3.1438 0.2646 H 0 0 0 0 0 0 -2.5299 -1.6520 2.2545 H 0 0 0 0 0 0 -6.7016 -3.5050 0.1907 H 0 0 0 0 0 0 -6.8219 -0.0179 3.3530 H 0 0 0 0 0 0 -6.7204 -1.4332 4.4261 H 0 0 0 0 0 0 -4.3170 -1.8684 -2.0092 H 0 0 0 0 0 0 -1.6850 -0.6374 -2.2685 H 0 0 0 0 0 0 -3.2216 0.1807 -2.1124 H 0 0 0 0 0 0 -3.7368 -0.2342 -4.5170 H 0 0 0 0 0 0 -2.2693 -1.1592 -4.7078 H 0 0 0 0 0 0 1.7278 2.2077 -5.8744 H 0 0 0 0 0 0 1.8396 4.6989 -6.0016 H 0 0 0 0 0 0 -0.1262 6.0685 -5.3328 H 0 0 0 0 0 0 -2.2181 4.9558 -4.5319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 19 2 0 0 0 14 15 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 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 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 21 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 37 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 M END > ZINC03859949 > 4.64957 > 7.18362e-05 > 1 $$$$ ZINC03859949 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -2.3911 -8.9442 -8.0164 C 0 0 0 0 0 0 -2.0651 -7.5699 -8.1678 O 0 0 0 0 0 0 -2.4096 -6.7026 -7.1554 C 0 0 0 0 0 0 -2.0874 -5.3454 -7.3454 C 0 0 0 0 0 0 -2.4000 -4.3854 -6.3644 C 0 0 0 0 0 0 -3.0336 -4.7695 -5.1632 C 0 0 0 0 0 0 -3.3761 -6.1287 -4.9744 C 0 0 0 0 0 0 -3.0629 -7.0878 -5.9588 C 0 0 0 0 0 0 -3.3656 -3.7273 -4.1357 C 0 0 0 0 0 0 -3.6285 -2.5726 -4.4803 O 0 0 0 0 0 0 -3.2945 -4.1349 -2.8539 N 0 0 0 0 0 0 -3.4324 -3.3241 -1.7178 C 0 0 0 0 0 0 -4.1688 -3.7798 -0.6751 C 0 0 0 0 0 0 -4.3955 -3.1678 0.6483 C 0 0 0 0 0 0 -3.3401 -2.5787 1.3995 C 0 0 0 0 0 0 -3.5863 -1.9787 2.6554 C 0 0 0 0 0 0 -4.9036 -1.9864 3.1368 C 0 0 0 0 0 0 -5.9306 -2.5609 2.4197 C 0 0 0 0 0 0 -5.7115 -3.1634 1.1711 C 0 0 0 0 0 0 -7.0929 -2.4324 3.1074 O 0 0 0 0 0 0 -6.7611 -1.7734 4.3038 C 0 0 0 0 0 0 -5.3869 -1.4799 4.2983 O 0 0 0 0 0 0 -2.7529 -2.0298 -1.7125 C 0 0 0 0 0 0 -1.5842 -1.8464 -2.0562 O 0 0 0 0 0 0 -3.5724 -1.0079 -1.4436 N 0 0 0 0 0 0 -3.2232 0.4100 -1.5361 C 0 0 0 0 0 0 -3.6420 1.0602 -2.8797 C 0 0 0 0 0 0 -2.8307 0.6752 -4.0906 C 0 0 0 0 0 0 -1.7694 -0.1770 -4.1410 N 0 0 0 0 0 0 -1.4722 -0.7477 -3.3397 H 0 0 0 0 0 0 -1.3135 -0.3026 -5.4462 C 0 0 0 0 0 0 -0.2933 -1.0720 -5.9954 C 0 0 0 0 0 0 -0.1028 -0.9639 -7.3900 C 0 0 0 0 0 0 -0.9104 -0.1160 -8.1781 C 0 0 0 0 0 0 -1.9447 0.6580 -7.6064 C 0 0 0 0 0 0 -2.1243 0.5392 -6.2310 C 0 0 0 0 0 0 -2.0576 -9.4921 -8.8976 H 0 0 0 0 0 0 -1.8920 -9.3797 -7.1498 H 0 0 0 0 0 0 -3.4682 -9.0911 -7.9260 H 0 0 0 0 0 0 -1.5988 -5.0419 -8.2600 H 0 0 0 0 0 0 -2.1513 -3.3484 -6.5389 H 0 0 0 0 0 0 -3.8935 -6.4543 -4.0839 H 0 0 0 0 0 0 -3.3401 -8.1152 -5.7765 H 0 0 0 0 0 0 -3.1114 -5.1128 -2.6971 H 0 0 0 0 0 0 -4.6466 -4.7434 -0.7874 H 0 0 0 0 0 0 -2.3263 -2.5947 1.0259 H 0 0 0 0 0 0 -2.7894 -1.5348 3.2341 H 0 0 0 0 0 0 -6.5371 -3.6056 0.6326 H 0 0 0 0 0 0 -7.3350 -0.8496 4.3881 H 0 0 0 0 0 0 -6.9933 -2.4179 5.1530 H 0 0 0 0 0 0 -4.5093 -1.2523 -1.1503 H 0 0 0 0 0 0 -2.1622 0.5750 -1.3366 H 0 0 0 0 0 0 -3.7532 0.9114 -0.7251 H 0 0 0 0 0 0 -3.5770 2.1438 -2.7709 H 0 0 0 0 0 0 -4.6919 0.8407 -3.0791 H 0 0 0 0 0 0 0.3262 -1.7254 -5.3960 H 0 0 0 0 0 0 0.6787 -1.5432 -7.8671 H 0 0 0 0 0 0 -0.7319 -0.0625 -9.2455 H 0 0 0 0 0 0 -2.5586 1.2973 -8.2254 H 0 0 0 0 0 0 -3.0397 1.1305 -5.3611 N 0 3 0 0 0 0 -3.7766 1.7732 -5.6203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 23 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 15 46 1 0 0 0 16 17 1 0 0 0 16 47 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 48 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 60 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03859949 > 27.5672 > 8.83588e-05 > 1 $$$$ ZINC03860058 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -3.3197 0.7635 3.2625 C 0 0 0 0 0 0 -2.9798 -0.6998 3.0394 C 0 0 0 0 0 0 -3.7372 -1.6898 3.7007 C 0 0 0 0 0 0 -3.4538 -3.0593 3.5358 C 0 0 0 0 0 0 -2.3818 -3.4359 2.6914 C 0 0 0 0 0 0 -1.6235 -2.4537 2.0270 C 0 0 0 0 0 0 -1.9224 -1.0851 2.1801 C 0 0 0 0 0 0 -1.0868 -0.0982 1.4781 C 0 0 0 0 0 0 0.0861 0.1200 2.0941 O 0 0 0 0 0 0 -1.4205 0.5644 0.3452 C 0 0 0 0 0 0 0.6227 0.6555 1.5296 H 0 0 0 0 0 0 -0.6047 1.6379 -0.3520 C 0 0 2 0 0 0 -0.5121 2.4804 0.3352 H 0 0 0 0 0 0 -1.4401 2.0557 -1.4779 N 0 0 0 0 0 0 -2.6077 1.4022 -1.5789 C 0 0 0 0 0 0 -3.4841 1.5859 -2.4256 O 0 0 0 0 0 0 -2.6633 0.4058 -0.4221 C 0 0 0 0 0 0 -3.5964 -0.3720 -0.2156 O 0 0 0 0 0 0 -1.0440 3.1793 -2.3276 C 0 0 0 0 0 0 -1.7275 4.4773 -1.8793 C 0 0 0 0 0 0 -1.3215 4.7647 -0.5499 O 0 0 0 0 0 0 -1.9223 5.9454 -0.0443 C 0 0 0 0 0 0 0.7782 1.1634 -0.7857 C 0 0 0 0 0 0 0.9217 0.0557 -1.6499 C 0 0 0 0 0 0 2.2035 -0.3723 -2.0398 C 0 0 0 0 0 0 3.3411 0.3075 -1.5711 C 0 0 0 0 0 0 3.2206 1.4182 -0.7142 C 0 0 0 0 0 0 1.9267 1.8432 -0.3234 C 0 0 0 0 0 0 4.3965 2.0186 -0.3141 O 0 0 0 0 0 0 4.3120 3.1545 0.5342 C 0 0 0 0 0 0 4.5856 -0.0970 -1.9417 O 0 0 0 0 0 0 -4.2514 -3.9469 4.2245 O 0 0 0 0 0 0 -4.0047 -5.3387 4.0684 C 0 0 0 0 0 0 -4.9817 -6.1865 4.8635 C 0 0 0 0 0 0 -4.5966 -7.4649 5.3202 C 0 0 0 0 0 0 -5.5054 -8.2646 6.0413 C 0 0 0 0 0 0 -6.8057 -7.7917 6.3038 C 0 0 0 0 0 0 -7.1977 -6.5200 5.8428 C 0 0 0 0 0 0 -6.2887 -5.7208 5.1218 C 0 0 0 0 0 0 -3.7957 1.1799 2.3749 H 0 0 0 0 0 0 -4.0054 0.8865 4.1010 H 0 0 0 0 0 0 -2.4209 1.3401 3.4821 H 0 0 0 0 0 0 -4.5520 -1.4039 4.3493 H 0 0 0 0 0 0 -2.1183 -4.4701 2.5355 H 0 0 0 0 0 0 -0.8052 -2.7544 1.3898 H 0 0 0 0 0 0 0.0386 3.3069 -2.3101 H 0 0 0 0 0 0 -1.3083 2.9608 -3.3638 H 0 0 0 0 0 0 -1.4395 5.2942 -2.5429 H 0 0 0 0 0 0 -2.8133 4.3794 -1.9370 H 0 0 0 0 0 0 -1.5793 6.1243 0.9749 H 0 0 0 0 0 0 -1.6544 6.8149 -0.6461 H 0 0 0 0 0 0 -3.0094 5.8572 -0.0216 H 0 0 0 0 0 0 0.0558 -0.4753 -2.0189 H 0 0 0 0 0 0 2.3174 -1.2210 -2.6988 H 0 0 0 0 0 0 1.7975 2.6970 0.3243 H 0 0 0 0 0 0 5.3167 3.5163 0.7527 H 0 0 0 0 0 0 3.7655 3.9692 0.0570 H 0 0 0 0 0 0 3.8373 2.9079 1.4849 H 0 0 0 0 0 0 5.2226 0.4740 -1.5336 H 0 0 0 0 0 0 -4.0946 -5.6210 3.0183 H 0 0 0 0 0 0 -2.9902 -5.5707 4.3969 H 0 0 0 0 0 0 -3.6018 -7.8352 5.1195 H 0 0 0 0 0 0 -5.2051 -9.2413 6.3922 H 0 0 0 0 0 0 -7.5030 -8.4045 6.8567 H 0 0 0 0 0 0 -8.1956 -6.1563 6.0404 H 0 0 0 0 0 0 -6.5948 -4.7469 4.7670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 32 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 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 20 48 1 0 0 0 20 49 1 0 0 0 21 22 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 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC03860058 > 12_R_14_10_23_13 > 43.2776 > 6.10235e-05 > 1 > 12_R_14_10_23_13 $$$$ ZINC03860058 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -0.5310 -0.5436 2.5152 C 0 0 0 0 0 0 -1.6265 -1.5488 2.1973 C 0 0 0 0 0 0 -2.0722 -2.4025 3.2298 C 0 0 0 0 0 0 -3.0426 -3.3957 2.9969 C 0 0 0 0 0 0 -3.5697 -3.5393 1.6917 C 0 0 0 0 0 0 -3.1364 -2.6918 0.6550 C 0 0 0 0 0 0 -2.1855 -1.6782 0.8981 C 0 0 0 0 0 0 -1.7883 -0.8259 -0.2525 C 0 0 0 0 0 0 -1.2749 -1.2833 -1.2751 O 0 0 0 0 0 0 -2.1841 0.6579 -0.1599 C 0 0 1 0 0 0 -2.5036 0.9029 0.8517 H 0 0 0 0 0 0 -1.1755 1.6977 -0.7186 C 0 0 2 0 0 0 -1.4235 2.6522 -0.2498 H 0 0 0 0 0 0 -1.5194 1.8766 -2.1354 N 0 0 0 0 0 0 -2.7549 1.4402 -2.4289 C 0 0 0 0 0 0 -3.3466 1.5456 -3.5041 O 0 0 0 0 0 0 -3.3212 0.8317 -1.1458 C 0 0 0 0 0 0 -4.5023 0.5591 -0.9169 O 0 0 0 0 0 0 -0.7298 2.7355 -3.0235 C 0 0 0 0 0 0 -1.3247 4.1487 -3.1159 C 0 0 0 0 0 0 -1.3724 4.7087 -1.8123 O 0 0 0 0 0 0 -1.9134 6.0192 -1.8064 C 0 0 0 0 0 0 0.2973 1.4510 -0.3794 C 0 0 0 0 0 0 1.1202 0.6486 -1.2014 C 0 0 0 0 0 0 2.4666 0.4293 -0.8592 C 0 0 0 0 0 0 2.9973 1.0152 0.3025 C 0 0 0 0 0 0 2.2006 1.8253 1.1334 C 0 0 0 0 0 0 0.8456 2.0417 0.7811 C 0 0 0 0 0 0 2.8129 2.3521 2.2518 O 0 0 0 0 0 0 2.0430 3.1881 3.1032 C 0 0 0 0 0 0 4.2969 0.8090 0.6470 O 0 0 0 0 0 0 -3.4072 -4.1731 4.0741 O 0 0 0 0 0 0 -4.3671 -5.2030 3.8706 C 0 0 0 0 0 0 -4.6723 -5.9651 5.1481 C 0 0 0 0 0 0 -5.1309 -7.2978 5.0796 C 0 0 0 0 0 0 -5.4348 -8.0057 6.2593 C 0 0 0 0 0 0 -5.2870 -7.3819 7.5132 C 0 0 0 0 0 0 -4.8377 -6.0492 7.5867 C 0 0 0 0 0 0 -4.5340 -5.3417 6.4069 C 0 0 0 0 0 0 -0.9231 0.4726 2.5204 H 0 0 0 0 0 0 -0.0938 -0.7330 3.4962 H 0 0 0 0 0 0 0.2782 -0.6119 1.7871 H 0 0 0 0 0 0 -1.6587 -2.3124 4.2239 H 0 0 0 0 0 0 -4.3075 -4.2908 1.4566 H 0 0 0 0 0 0 -3.5505 -2.8169 -0.3363 H 0 0 0 0 0 0 0.3022 2.8061 -2.6824 H 0 0 0 0 0 0 -0.6917 2.2846 -4.0165 H 0 0 0 0 0 0 -0.7036 4.7665 -3.7664 H 0 0 0 0 0 0 -2.3231 4.1210 -3.5560 H 0 0 0 0 0 0 -1.9279 6.4056 -0.7873 H 0 0 0 0 0 0 -1.3131 6.6978 -2.4141 H 0 0 0 0 0 0 -2.9374 6.0258 -2.1825 H 0 0 0 0 0 0 0.7246 0.1867 -2.0952 H 0 0 0 0 0 0 3.0921 -0.1905 -1.4852 H 0 0 0 0 0 0 0.2087 2.6597 1.3946 H 0 0 0 0 0 0 2.6648 3.5300 3.9306 H 0 0 0 0 0 0 1.6829 4.0721 2.5750 H 0 0 0 0 0 0 1.1950 2.6500 3.5293 H 0 0 0 0 0 0 4.4754 1.2839 1.4473 H 0 0 0 0 0 0 -5.3026 -4.7778 3.5039 H 0 0 0 0 0 0 -3.9978 -5.9067 3.1227 H 0 0 0 0 0 0 -5.2494 -7.7817 4.1210 H 0 0 0 0 0 0 -5.7820 -9.0272 6.2021 H 0 0 0 0 0 0 -5.5198 -7.9245 8.4181 H 0 0 0 0 0 0 -4.7261 -5.5682 8.5476 H 0 0 0 0 0 0 -4.1924 -4.3184 6.4689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 32 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 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 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 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 20 48 1 0 0 0 20 49 1 0 0 0 21 22 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 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC03860058 > 10_R_17_8_12_11 > 12_S_14_23_10_13 > 33.1255 > 6.7472e-05 > 1 > 10_R_17_8_12_11 > 12_S_14_23_10_13 $$$$ ZINC03866727 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 5.9454 -5.1248 0.1321 C 0 0 0 0 0 0 4.5613 -4.5745 0.4797 C 0 0 0 0 0 0 4.5401 -3.1900 0.1639 O 0 0 0 0 0 0 3.3812 -2.4811 0.4083 C 0 0 0 0 0 0 2.1945 -3.0430 0.9384 C 0 0 0 0 0 0 1.0662 -2.2322 1.1618 C 0 0 0 0 0 0 1.1091 -0.8606 0.8502 C 0 0 0 0 0 0 2.2766 -0.2838 0.2991 C 0 0 0 0 0 0 3.4128 -1.1059 0.0993 C 0 0 0 0 0 0 4.5814 -0.6141 -0.4053 O 0 0 0 0 0 0 2.3263 1.1613 -0.0170 C 0 0 0 0 0 0 1.4202 1.8405 -0.6366 N 0 0 0 0 0 0 0.3792 1.1981 -1.2262 N 0 0 0 0 0 0 -0.6750 1.8033 -1.7924 C 0 0 0 0 0 0 -0.8139 3.0238 -1.8595 O 0 0 0 0 0 0 -1.6736 0.8736 -2.4234 C 0 0 0 0 0 0 -1.9451 -0.4004 -1.8688 C 0 0 0 0 0 0 -2.8889 -1.2548 -2.4724 C 0 0 0 0 0 0 -3.5779 -0.8451 -3.6325 C 0 0 0 0 0 0 -3.3310 0.4344 -4.1718 C 0 0 0 0 0 0 -2.3867 1.2877 -3.5693 C 0 0 0 0 0 0 -4.5923 -1.7692 -4.2893 C 0 0 0 0 0 0 -4.4953 -1.8582 -5.7387 N 0 0 0 0 0 0 -3.4033 -2.1809 -6.4624 C 0 0 0 0 0 0 -2.1098 -2.5382 -6.0241 C 0 0 0 0 0 0 -1.1017 -2.8394 -6.9665 C 0 0 0 0 0 0 -1.3702 -2.7921 -8.3534 C 0 0 0 0 0 0 -2.6533 -2.4428 -8.8250 C 0 0 0 0 0 0 -3.6255 -2.1497 -7.8506 C 0 0 0 0 0 0 -4.9391 -1.7900 -8.1665 C 0 0 0 0 0 0 -5.3322 -1.7079 -9.5140 C 0 0 0 0 0 0 -4.3822 -1.9939 -10.5206 C 0 0 0 0 0 0 -3.0576 -2.3574 -10.1773 C 0 0 0 0 0 0 -5.8770 -1.4991 -6.6953 S 0 0 0 0 0 0 -6.8547 -2.5708 -6.4576 O 0 0 0 0 0 0 -6.1702 -0.0698 -6.5177 O 0 0 0 0 0 0 6.1636 -4.9939 -0.9280 H 0 0 0 0 0 0 6.7232 -4.6143 0.7004 H 0 0 0 0 0 0 6.0103 -6.1892 0.3581 H 0 0 0 0 0 0 4.3622 -4.7271 1.5417 H 0 0 0 0 0 0 3.8005 -5.1082 -0.0922 H 0 0 0 0 0 0 2.1278 -4.0901 1.1916 H 0 0 0 0 0 0 0.1688 -2.6618 1.5843 H 0 0 0 0 0 0 0.2445 -0.2443 1.0544 H 0 0 0 0 0 0 5.2069 -1.3251 -0.4604 H 0 0 0 0 0 0 3.2212 1.6955 0.3049 H 0 0 0 0 0 0 0.4422 0.1935 -1.2597 H 0 0 0 0 0 0 -1.4440 -0.7299 -0.9708 H 0 0 0 0 0 0 -3.0847 -2.2246 -2.0382 H 0 0 0 0 0 0 -3.8687 0.7649 -5.0502 H 0 0 0 0 0 0 -2.2072 2.2684 -3.9890 H 0 0 0 0 0 0 -4.5072 -2.7763 -3.8807 H 0 0 0 0 0 0 -5.5902 -1.4169 -4.0216 H 0 0 0 0 0 0 -1.8806 -2.5757 -4.9696 H 0 0 0 0 0 0 -0.1129 -3.1058 -6.6223 H 0 0 0 0 0 0 -0.5834 -3.0248 -9.0567 H 0 0 0 0 0 0 -6.3461 -1.4291 -9.7605 H 0 0 0 0 0 0 -4.6694 -1.9340 -11.5607 H 0 0 0 0 0 0 -2.3465 -2.5717 -10.9625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 44 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 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 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 34 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 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 M END > ZINC03866727 > 48.9313 > 0.000122441 > 1 $$$$ ZINC03866745 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 11.0439 6.0911 -2.5171 C 0 0 0 0 0 0 12.0912 4.9820 -2.4396 C 0 0 0 0 0 0 11.5314 3.8846 -1.7325 O 0 0 0 0 0 0 12.2816 2.7295 -1.6292 C 0 0 0 0 0 0 13.6498 2.6447 -1.9918 C 0 0 0 0 0 0 14.3544 1.4349 -1.8486 C 0 0 0 0 0 0 13.7041 0.2987 -1.3371 C 0 0 0 0 0 0 12.3473 0.3701 -0.9735 C 0 0 0 0 0 0 11.6288 1.5804 -1.1276 C 0 0 0 0 0 0 10.2617 1.7346 -0.7751 N 0 0 0 0 0 0 9.3150 0.8002 -0.5847 C 0 0 0 0 0 0 9.4937 -0.4085 -0.7214 O 0 0 0 0 0 0 7.9249 1.3123 -0.2159 C 0 0 0 0 0 0 7.9265 2.4653 1.1934 S 0 0 0 0 0 0 6.8733 3.7922 0.6651 C 0 0 0 0 0 0 5.5094 3.7753 0.6212 C 0 0 0 0 0 0 4.7624 4.9438 0.2669 C 0 0 0 0 0 0 4.0830 5.8571 0.0463 N 0 0 0 0 0 0 4.6908 2.5977 0.9427 C 0 0 0 0 0 0 5.0293 1.4387 0.7105 O 0 0 0 0 0 0 3.4960 2.9180 1.4856 N 0 0 0 0 0 0 2.4519 2.0705 1.9294 C 0 0 0 0 0 0 2.4977 0.7356 1.9376 N 0 0 0 0 0 0 1.3248 0.1645 2.4344 C 0 0 0 0 0 0 0.3856 1.0926 2.8090 C 0 0 0 0 0 0 0.9427 2.7240 2.5491 S 0 0 0 0 0 0 7.6851 4.8781 0.3541 N 0 0 0 0 0 0 7.6011 5.7118 -0.7047 C 0 0 0 0 0 0 7.0051 5.2963 -1.9175 C 0 0 0 0 0 0 6.9376 6.1720 -3.0169 C 0 0 0 0 0 0 7.4712 7.4694 -2.9158 C 0 0 0 0 0 0 8.0776 7.8869 -1.7166 C 0 0 0 0 0 0 8.1515 7.0126 -0.6112 C 0 0 0 0 0 0 8.8086 7.4923 0.6719 C 0 0 0 0 0 0 11.4174 6.9459 -3.0807 H 0 0 0 0 0 0 10.1342 5.7393 -3.0043 H 0 0 0 0 0 0 10.7782 6.4391 -1.5200 H 0 0 0 0 0 0 12.9775 5.3568 -1.9258 H 0 0 0 0 0 0 12.3801 4.6784 -3.4473 H 0 0 0 0 0 0 14.1870 3.4959 -2.3793 H 0 0 0 0 0 0 15.3970 1.3797 -2.1269 H 0 0 0 0 0 0 14.2436 -0.6300 -1.2197 H 0 0 0 0 0 0 11.8799 -0.5164 -0.5722 H 0 0 0 0 0 0 9.9543 2.6945 -0.7190 H 0 0 0 0 0 0 7.2893 0.4601 0.0256 H 0 0 0 0 0 0 7.4865 1.7973 -1.0876 H 0 0 0 0 0 0 3.2974 3.8991 1.6022 H 0 0 0 0 0 0 1.2468 -0.9123 2.4857 H 0 0 0 0 0 0 -0.5962 0.9134 3.2202 H 0 0 0 0 0 0 8.5153 4.9985 0.9189 H 0 0 0 0 0 0 6.6011 4.3002 -2.0206 H 0 0 0 0 0 0 6.4754 5.8474 -3.9378 H 0 0 0 0 0 0 7.4159 8.1441 -3.7582 H 0 0 0 0 0 0 8.4849 8.8854 -1.6511 H 0 0 0 0 0 0 9.6984 6.9012 0.8887 H 0 0 0 0 0 0 9.1079 8.5381 0.6001 H 0 0 0 0 0 0 8.1161 7.4006 1.5095 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 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 14 1 0 0 0 13 45 1 0 0 0 13 46 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 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 47 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 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC03866745 > 26.4324 > 8.64314e-05 > 1 $$$$ ZINC03866814 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 -1.2369 -2.8805 -1.3707 C 0 0 0 0 0 0 -0.8908 -1.4640 -1.8483 C 0 0 0 0 0 0 -0.9081 -1.3900 -3.3844 C 0 0 0 0 0 0 -1.8123 -0.4251 -1.1713 C 0 0 0 0 0 0 -1.5526 0.9617 -1.6051 N 0 0 0 0 0 0 -0.5913 1.7500 -1.0648 C 0 0 0 0 0 0 -1.6088 2.9009 -2.6519 C 0 0 0 0 0 0 -2.1887 1.6864 -2.5847 C 0 0 0 0 0 0 -3.3179 1.3581 -3.5102 C 0 0 0 0 0 0 -3.9049 0.2825 -3.4882 O 0 0 0 0 0 0 -3.6315 2.3515 -4.3605 N 0 0 0 0 0 0 -4.3851 2.1660 -5.0041 H 0 0 0 0 0 0 -3.0581 3.5754 -4.4526 C 0 0 0 0 0 0 -3.4670 4.3734 -5.2859 O 0 0 0 0 0 0 -2.0327 3.8733 -3.5949 N 0 0 0 0 0 0 -1.3756 5.1886 -3.6447 C 0 0 0 0 0 0 -0.3019 5.2817 -4.7530 C 0 0 0 0 0 0 0.3244 6.6831 -4.7798 C 0 0 0 0 0 0 0.7923 4.2054 -4.6342 C 0 0 0 0 0 0 0.3341 1.4235 0.0628 C 0 0 0 0 0 0 -0.2937 1.6947 1.4393 C 0 0 0 0 0 0 0.7335 1.4899 2.5468 C 0 0 0 0 0 0 1.7972 2.0979 2.4721 O 0 0 0 0 0 0 0.3773 0.6588 3.5375 N 0 0 0 0 0 0 1.1156 0.1810 4.6549 C 0 0 0 0 0 0 2.5280 0.2659 4.7257 C 0 0 0 0 0 0 3.2232 -0.2651 5.8271 C 0 0 0 0 0 0 2.5186 -0.8935 6.8674 C 0 0 0 0 0 0 1.1170 -0.9887 6.8058 C 0 0 0 0 0 0 0.4038 -0.4594 5.7077 C 0 0 0 0 0 0 -1.1238 -0.5647 5.7273 C 0 0 0 0 0 0 -1.7579 -1.1107 4.4532 C 0 0 0 0 0 0 -2.8404 -0.4302 3.8543 C 0 0 0 0 0 0 -3.4163 -0.9211 2.6662 C 0 0 0 0 0 0 -2.9138 -2.0947 2.0722 C 0 0 0 0 0 0 -1.8357 -2.7775 2.6672 C 0 0 0 0 0 0 -1.2606 -2.2887 3.8560 C 0 0 0 0 0 0 -2.2557 -3.1579 -1.6449 H 0 0 0 0 0 0 -0.5656 -3.6211 -1.8075 H 0 0 0 0 0 0 -1.1489 -2.9663 -0.2875 H 0 0 0 0 0 0 0.1353 -1.2703 -1.5351 H 0 0 0 0 0 0 -1.9098 -1.5640 -3.7790 H 0 0 0 0 0 0 -0.5577 -0.4269 -3.7529 H 0 0 0 0 0 0 -0.2551 -2.1496 -3.8167 H 0 0 0 0 0 0 -1.7047 -0.4768 -0.0875 H 0 0 0 0 0 0 -2.8585 -0.6611 -1.3688 H 0 0 0 0 0 0 -2.1268 5.9668 -3.8026 H 0 0 0 0 0 0 -0.9322 5.4288 -2.6782 H 0 0 0 0 0 0 -0.7954 5.1413 -5.7171 H 0 0 0 0 0 0 0.8535 6.9102 -3.8536 H 0 0 0 0 0 0 1.0388 6.7807 -5.5987 H 0 0 0 0 0 0 -0.4342 7.4536 -4.9258 H 0 0 0 0 0 0 0.3897 3.1974 -4.7305 H 0 0 0 0 0 0 1.5308 4.3208 -5.4295 H 0 0 0 0 0 0 1.3276 4.2754 -3.6872 H 0 0 0 0 0 0 0.6303 0.3787 -0.0300 H 0 0 0 0 0 0 1.2383 2.0175 -0.0835 H 0 0 0 0 0 0 -0.6420 2.7258 1.5024 H 0 0 0 0 0 0 -1.1634 1.0566 1.6001 H 0 0 0 0 0 0 -0.5559 0.2735 3.4822 H 0 0 0 0 0 0 3.1088 0.7248 3.9403 H 0 0 0 0 0 0 4.3005 -0.1929 5.8706 H 0 0 0 0 0 0 3.0535 -1.3010 7.7138 H 0 0 0 0 0 0 0.5918 -1.4699 7.6185 H 0 0 0 0 0 0 -1.4414 -1.2037 6.5524 H 0 0 0 0 0 0 -1.5220 0.4268 5.9463 H 0 0 0 0 0 0 -3.2437 0.4632 4.3109 H 0 0 0 0 0 0 -4.2576 -0.4091 2.2211 H 0 0 0 0 0 0 -3.3654 -2.4830 1.1701 H 0 0 0 0 0 0 -1.4562 -3.6860 2.2207 H 0 0 0 0 0 0 -0.4348 -2.8207 4.3094 H 0 0 0 0 0 0 -0.6212 2.9365 -1.7057 N 0 3 0 0 0 0 0.0009 3.7122 -1.5091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 20 1 0 0 0 6 72 2 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 7 72 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 15 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 28 29 2 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 29 64 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 65 1 0 0 0 31 66 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 67 1 0 0 0 34 35 1 0 0 0 34 68 1 0 0 0 35 36 2 0 0 0 35 69 1 0 0 0 36 37 1 0 0 0 36 70 1 0 0 0 37 71 1 0 0 0 72 73 1 0 0 0 M CHG 1 72 1 M END > ZINC03866814 > -12.9236 > 6.07406e-05 > 1 $$$$ ZINC03866891 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -3.7917 -2.2474 -6.4587 C 0 0 0 0 0 0 -2.4774 -2.3976 -5.6840 C 0 0 0 0 0 0 -1.9442 -1.0553 -5.1662 C 0 0 0 0 0 0 -0.6275 -1.2130 -4.3911 C 0 0 0 0 0 0 -0.1215 0.0767 -3.8986 N 0 0 0 0 0 0 0.6121 0.8997 -4.7576 C 0 0 0 0 0 0 1.0043 0.7574 -6.0891 C 0 0 0 0 0 0 1.7540 1.8202 -6.6458 C 0 0 0 0 0 0 2.0843 2.9548 -5.8770 C 0 0 0 0 0 0 1.6874 3.0962 -4.5316 C 0 0 0 0 0 0 0.9421 2.0479 -4.0001 C 0 0 0 0 0 0 -0.2537 0.6634 -2.6758 C 0 0 0 0 0 0 -1.1526 0.0052 -1.3076 S 0 0 0 0 0 0 -0.2273 0.2415 0.2600 C 0 0 1 0 0 0 0.4916 -0.5754 0.3147 H 0 0 0 0 0 0 0.5301 1.5665 0.2111 C 0 0 0 0 0 0 -0.1564 2.8017 0.2603 C 0 0 0 0 0 0 0.5434 4.0135 0.1037 C 0 0 0 0 0 0 1.9434 4.0090 -0.1076 C 0 0 0 0 0 0 2.6237 2.7765 -0.1385 C 0 0 0 0 0 0 1.9291 1.5636 0.0254 C 0 0 0 0 0 0 2.6969 5.1409 -0.3115 O 0 0 0 0 0 0 2.1113 6.3988 -0.0002 C 0 0 0 0 0 0 -1.1605 0.1370 1.4852 C 0 0 0 0 0 0 -2.3483 0.4381 1.3559 O 0 0 0 0 0 0 -0.5803 -0.3054 2.7895 C 0 0 0 0 0 0 0.8124 -0.4512 3.0015 C 0 0 0 0 0 0 1.3108 -0.8623 4.2543 C 0 0 0 0 0 0 0.4270 -1.1340 5.3264 C 0 0 0 0 0 0 -0.9559 -0.9818 5.1166 C 0 0 0 0 0 0 -1.4560 -0.5700 3.8668 C 0 0 0 0 0 0 0.8260 -1.5398 6.5802 O 0 0 0 0 0 0 2.2153 -1.6970 6.8280 C 0 0 0 0 0 0 3.0191 4.2675 -6.6453 S 0 0 0 0 0 0 2.6174 4.3756 -8.0512 O 0 0 0 0 0 0 2.9970 5.4136 -5.7292 O 0 0 0 0 0 0 4.5965 3.6507 -6.6152 N 0 0 0 0 0 0 -4.1482 -3.2163 -6.8108 H 0 0 0 0 0 0 -4.5749 -1.8184 -5.8325 H 0 0 0 0 0 0 -3.6704 -1.6048 -7.3312 H 0 0 0 0 0 0 -1.7344 -2.8694 -6.3285 H 0 0 0 0 0 0 -2.6339 -3.0791 -4.8463 H 0 0 0 0 0 0 -2.6952 -0.5982 -4.5192 H 0 0 0 0 0 0 -1.8087 -0.3750 -6.0077 H 0 0 0 0 0 0 0.1411 -1.6872 -5.0030 H 0 0 0 0 0 0 -0.7772 -1.8678 -3.5306 H 0 0 0 0 0 0 0.7417 -0.1126 -6.6770 H 0 0 0 0 0 0 2.0856 1.7911 -7.6786 H 0 0 0 0 0 0 1.9506 3.9932 -3.9846 H 0 0 0 0 0 0 -1.2295 2.8281 0.4080 H 0 0 0 0 0 0 -0.0172 4.9366 0.1471 H 0 0 0 0 0 0 3.6956 2.7673 -0.2825 H 0 0 0 0 0 0 2.4795 0.6330 -0.0107 H 0 0 0 0 0 0 1.7280 6.4214 1.0212 H 0 0 0 0 0 0 2.8681 7.1790 -0.0838 H 0 0 0 0 0 0 1.3064 6.6469 -0.6930 H 0 0 0 0 0 0 1.5296 -0.2443 2.2237 H 0 0 0 0 0 0 2.3793 -0.9593 4.3725 H 0 0 0 0 0 0 -1.6408 -1.1828 5.9282 H 0 0 0 0 0 0 -2.5252 -0.4611 3.7432 H 0 0 0 0 0 0 2.3621 -2.0191 7.8589 H 0 0 0 0 0 0 2.6525 -2.4578 6.1800 H 0 0 0 0 0 0 2.7525 -0.7567 6.6973 H 0 0 0 0 0 0 5.1270 4.0968 -7.3636 H 0 0 0 0 0 0 5.0250 3.8648 -5.7169 H 0 0 0 0 0 0 0.3811 1.8638 -2.7374 N 0 3 0 0 0 0 0.4305 2.4838 -1.9352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 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 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 66 1 0 0 0 12 13 1 0 0 0 12 66 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 23 56 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 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC03866891 > 14_S_13_24_16_15 > 10.6147 > 8.2817e-05 > 1 > 14_S_13_24_16_15 $$$$ ZINC03866892 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 3.8067 8.3581 0.6607 C 0 0 0 0 0 0 3.6048 7.1462 -0.2562 C 0 0 0 0 0 0 3.1735 5.8917 0.5147 C 0 0 0 0 0 0 2.9734 4.6816 -0.4101 C 0 0 0 0 0 0 2.5592 3.4829 0.3341 N 0 0 0 0 0 0 1.2126 3.3124 0.6663 C 0 0 0 0 0 0 0.0791 4.0907 0.4266 C 0 0 0 0 0 0 -1.1507 3.5885 0.9137 C 0 0 0 0 0 0 -1.2056 2.3604 1.6052 C 0 0 0 0 0 0 -0.0580 1.5839 1.8588 C 0 0 0 0 0 0 1.1437 2.0882 1.3719 C 0 0 0 0 0 0 3.2991 2.4353 0.7945 C 0 0 0 0 0 0 5.0482 2.2644 0.6415 S 0 0 0 0 0 0 5.5023 0.5265 0.2656 C 0 0 2 0 0 0 5.3247 0.3884 -0.8005 H 0 0 0 0 0 0 4.5927 -0.4168 1.0494 C 0 0 0 0 0 0 4.6760 -0.5028 2.4580 C 0 0 0 0 0 0 3.7648 -1.2972 3.1795 C 0 0 0 0 0 0 2.7509 -2.0167 2.5026 C 0 0 0 0 0 0 2.6800 -1.9364 1.0985 C 0 0 0 0 0 0 3.5952 -1.1512 0.3727 C 0 0 0 0 0 0 1.7993 -2.7836 3.1322 O 0 0 0 0 0 0 2.0290 -3.1524 4.4860 C 0 0 0 0 0 0 6.9992 0.2654 0.5389 C 0 0 0 0 0 0 7.5745 0.9408 1.3939 O 0 0 0 0 0 0 7.6895 -0.8138 -0.2312 C 0 0 0 0 0 0 6.9991 -1.7236 -1.0686 C 0 0 0 0 0 0 7.6958 -2.7304 -1.7670 C 0 0 0 0 0 0 9.1007 -2.8528 -1.6416 C 0 0 0 0 0 0 9.7846 -1.9525 -0.8041 C 0 0 0 0 0 0 9.0908 -0.9472 -0.1044 C 0 0 0 0 0 0 9.8597 -3.8039 -2.2858 O 0 0 0 0 0 0 9.1999 -4.7327 -3.1334 C 0 0 0 0 0 0 -2.7709 1.7484 2.2035 S 0 0 0 0 0 0 -3.7205 2.8660 2.1976 O 0 0 0 0 0 0 -3.0525 0.4717 1.5407 O 0 0 0 0 0 0 -2.4221 1.3997 3.8270 N 0 0 0 0 0 0 4.1163 9.2323 0.0864 H 0 0 0 0 0 0 2.8881 8.6188 1.1870 H 0 0 0 0 0 0 4.5786 8.1669 1.4072 H 0 0 0 0 0 0 4.5340 6.9469 -0.7926 H 0 0 0 0 0 0 2.8599 7.3914 -1.0144 H 0 0 0 0 0 0 2.2549 6.1056 1.0619 H 0 0 0 0 0 0 3.9306 5.6553 1.2646 H 0 0 0 0 0 0 3.9051 4.4513 -0.9301 H 0 0 0 0 0 0 2.2367 4.8908 -1.1871 H 0 0 0 0 0 0 0.1298 5.0321 -0.1054 H 0 0 0 0 0 0 -2.0746 4.1364 0.7598 H 0 0 0 0 0 0 -0.1609 0.6486 2.3953 H 0 0 0 0 0 0 5.4370 0.0489 2.9969 H 0 0 0 0 0 0 3.8620 -1.3375 4.2552 H 0 0 0 0 0 0 1.9165 -2.4957 0.5745 H 0 0 0 0 0 0 3.5112 -1.1073 -0.7049 H 0 0 0 0 0 0 1.2735 -3.8748 4.7956 H 0 0 0 0 0 0 3.0052 -3.6229 4.6141 H 0 0 0 0 0 0 1.9533 -2.2923 5.1522 H 0 0 0 0 0 0 5.9289 -1.6835 -1.1900 H 0 0 0 0 0 0 7.1300 -3.4032 -2.3932 H 0 0 0 0 0 0 10.8568 -2.0376 -0.6972 H 0 0 0 0 0 0 9.6499 -0.2747 0.5324 H 0 0 0 0 0 0 8.4785 -5.3351 -2.5798 H 0 0 0 0 0 0 8.6950 -4.2301 -3.9594 H 0 0 0 0 0 0 9.9356 -5.4128 -3.5627 H 0 0 0 0 0 0 -2.4992 2.2584 4.3701 H 0 0 0 0 0 0 -3.1185 0.7317 4.1582 H 0 0 0 0 0 0 2.4456 1.5933 1.4354 N 0 3 0 0 0 0 2.7649 0.7273 1.8584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 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 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 66 1 0 0 0 12 13 1 0 0 0 12 66 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 23 56 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 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC03866892 > 14_R_13_24_16_15 > 9.84591 > 6.66259e-05 > 1 > 14_R_13_24_16_15 $$$$ ZINC03866941 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 6.0652 1.5049 -2.7034 C 0 0 0 0 0 0 5.6433 1.8827 -1.2790 C 0 0 0 0 0 0 4.2739 2.5743 -1.2384 C 0 0 0 0 0 0 3.8496 2.9487 0.1935 C 0 0 0 0 0 0 2.5592 3.6572 0.2168 N 0 0 0 0 0 0 1.3988 2.8703 0.2940 C 0 0 0 0 0 0 0.9850 2.3193 1.4738 C 0 0 0 0 0 0 -0.1716 1.5382 1.5440 N 0 0 0 0 0 0 -0.9708 1.3487 0.3897 C 0 0 0 0 0 0 -2.0117 0.6954 0.3811 O 0 0 0 0 0 0 -0.5249 1.9126 -0.7921 N 0 0 0 0 0 0 -1.0913 1.7699 -1.6120 H 0 0 0 0 0 0 0.6295 2.6649 -0.9420 C 0 0 0 0 0 0 0.9314 3.0771 -2.0615 O 0 0 0 0 0 0 -0.6943 0.9575 2.7659 C 0 0 0 0 0 0 -1.8582 1.7024 3.4113 C 0 0 0 0 0 0 -2.7996 0.9831 4.1769 C 0 0 0 0 0 0 -3.8742 1.6517 4.7952 C 0 0 0 0 0 0 -4.0115 3.0458 4.6547 C 0 0 0 0 0 0 -3.0728 3.7709 3.8963 C 0 0 0 0 0 0 -1.9982 3.1029 3.2783 C 0 0 0 0 0 0 1.6893 2.5639 2.6498 N 0 0 0 0 0 0 2.4298 5.0070 0.2086 C 0 0 0 0 0 0 1.3389 5.5507 0.3913 O 0 0 0 0 0 0 3.6767 5.8744 -0.0067 C 0 0 0 0 0 0 3.3480 7.6467 -0.2478 S 0 0 0 0 0 0 4.9188 8.3909 -0.5147 C 0 0 0 0 0 0 5.0117 9.7613 -0.7903 C 0 0 0 0 0 0 6.2843 10.3225 -0.9994 C 0 0 0 0 0 0 7.4130 9.4695 -0.9201 C 0 0 0 0 0 0 8.7250 9.9601 -1.1194 C 0 0 0 0 0 0 9.8293 9.0917 -1.0360 C 0 0 0 0 0 0 9.6310 7.7292 -0.7535 C 0 0 0 0 0 0 8.3266 7.2402 -0.5546 C 0 0 0 0 0 0 7.2051 8.0895 -0.6328 C 0 0 0 0 0 0 5.9782 7.5674 -0.4331 N 0 0 0 0 0 0 6.4070 11.8068 -1.3010 C 0 0 0 0 0 0 7.0394 1.0153 -2.7047 H 0 0 0 0 0 0 5.3497 0.8197 -3.1593 H 0 0 0 0 0 0 6.1369 2.3864 -3.3416 H 0 0 0 0 0 0 6.3995 2.5377 -0.8439 H 0 0 0 0 0 0 5.6205 0.9839 -0.6611 H 0 0 0 0 0 0 3.5260 1.9146 -1.6809 H 0 0 0 0 0 0 4.3004 3.4617 -1.8714 H 0 0 0 0 0 0 4.6331 3.5275 0.6829 H 0 0 0 0 0 0 3.7682 2.0356 0.7858 H 0 0 0 0 0 0 -0.9822 -0.0669 2.5189 H 0 0 0 0 0 0 0.1291 0.8574 3.4702 H 0 0 0 0 0 0 -2.7048 -0.0874 4.2878 H 0 0 0 0 0 0 -4.5952 1.0939 5.3749 H 0 0 0 0 0 0 -4.8374 3.5585 5.1261 H 0 0 0 0 0 0 -3.1777 4.8405 3.7854 H 0 0 0 0 0 0 -1.2881 3.6761 2.6997 H 0 0 0 0 0 0 2.3340 3.3417 2.6471 H 0 0 0 0 0 0 1.1919 2.4723 3.5244 H 0 0 0 0 0 0 4.3338 5.7744 0.8565 H 0 0 0 0 0 0 4.2203 5.5196 -0.8808 H 0 0 0 0 0 0 4.1111 10.3567 -0.8384 H 0 0 0 0 0 0 8.9030 11.0017 -1.3381 H 0 0 0 0 0 0 10.8307 9.4714 -1.1898 H 0 0 0 0 0 0 10.4771 7.0598 -0.6897 H 0 0 0 0 0 0 8.1708 6.1951 -0.3387 H 0 0 0 0 0 0 6.8743 11.9613 -2.2740 H 0 0 0 0 0 0 5.4304 12.2912 -1.3197 H 0 0 0 0 0 0 7.0105 12.3026 -0.5403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 13 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 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 47 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 27 36 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 37 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 M END > ZINC03866941 > -32.1238 > 6.07158e-05 > 1 $$$$ ZINC03866952 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 4.3181 2.6433 -0.0450 C 0 0 0 0 0 0 3.0943 2.3528 -0.9330 C 0 0 0 0 0 0 2.1742 1.3668 -0.2672 C 0 0 0 0 0 0 2.4657 0.0554 0.1516 C 0 0 0 0 0 0 1.4363 -0.6932 0.7621 C 0 0 0 0 0 0 0.1520 -0.1277 0.9430 C 0 0 0 0 0 0 -0.1206 1.1905 0.5134 C 0 0 0 0 0 0 0.9147 1.9267 -0.0987 C 0 0 0 0 0 0 0.8966 3.1802 -0.5879 N 0 0 0 0 0 0 2.1685 3.5712 -1.0428 C 0 0 0 0 0 0 2.6194 4.7611 -1.5117 C 0 0 0 0 0 0 1.8865 6.0334 -1.6169 C 0 0 0 0 0 0 1.1666 6.4869 -0.7249 O 0 0 0 0 0 0 2.1188 6.8420 -2.8939 C 0 0 0 0 0 0 1.3309 8.0226 -2.8796 O 0 0 0 0 0 0 1.3802 8.8544 -3.9213 C 0 0 0 0 0 0 2.0731 8.6523 -4.9185 O 0 0 0 0 0 0 0.5056 10.0496 -3.7505 C 0 0 0 0 0 0 -0.2769 10.2453 -2.5883 C 0 0 0 0 0 0 -1.0935 11.3857 -2.4637 C 0 0 0 0 0 0 -1.1461 12.3520 -3.4881 C 0 0 0 0 0 0 -0.3600 12.1670 -4.6550 C 0 0 0 0 0 0 0.4538 11.0202 -4.7761 C 0 0 0 0 0 0 -0.3288 13.3343 -6.0342 S 0 0 0 0 0 0 -0.5576 14.7015 -5.5481 O 0 0 0 0 0 0 0.8408 13.0431 -6.8751 O 0 0 0 0 0 0 -1.6940 12.8873 -6.9686 N 0 0 1 0 0 0 -3.0333 13.2415 -6.5122 C 0 0 0 0 0 0 -4.0245 13.2234 -7.6576 C 0 0 0 0 0 0 -4.6325 14.4188 -8.0953 C 0 0 0 0 0 0 -5.5469 14.3952 -9.1667 C 0 0 0 0 0 0 -5.8542 13.1780 -9.8050 C 0 0 0 0 0 0 -5.2454 11.9836 -9.3732 C 0 0 0 0 0 0 -4.3311 12.0066 -8.3020 C 0 0 0 0 0 0 -2.2001 13.7020 -3.2524 Cl 0 0 0 0 0 0 -0.3418 3.9475 -0.6830 C 0 0 0 0 0 0 3.5130 1.8446 -2.3232 C 0 0 0 0 0 0 4.9030 1.7405 0.1311 H 0 0 0 0 0 0 4.9834 3.3781 -0.4973 H 0 0 0 0 0 0 4.0108 3.0296 0.9278 H 0 0 0 0 0 0 3.4501 -0.3651 0.0106 H 0 0 0 0 0 0 1.6316 -1.7023 1.0955 H 0 0 0 0 0 0 -0.6270 -0.7075 1.4158 H 0 0 0 0 0 0 -1.1017 1.6125 0.6656 H 0 0 0 0 0 0 3.6487 4.8105 -1.8316 H 0 0 0 0 0 0 3.1761 7.0988 -2.9696 H 0 0 0 0 0 0 1.8593 6.2275 -3.7571 H 0 0 0 0 0 0 -0.2618 9.5253 -1.7806 H 0 0 0 0 0 0 -1.6892 11.5210 -1.5723 H 0 0 0 0 0 0 1.0455 10.8899 -5.6718 H 0 0 0 0 0 0 -1.5493 13.1180 -7.9499 H 0 0 0 0 0 0 -3.3530 12.5453 -5.7365 H 0 0 0 0 0 0 -3.0167 14.2357 -6.0621 H 0 0 0 0 0 0 -4.3996 15.3584 -7.6145 H 0 0 0 0 0 0 -6.0116 15.3121 -9.4999 H 0 0 0 0 0 0 -6.5549 13.1610 -10.6273 H 0 0 0 0 0 0 -5.4785 11.0502 -9.8649 H 0 0 0 0 0 0 -3.8619 11.0893 -7.9759 H 0 0 0 0 0 0 -1.2229 3.3076 -0.6878 H 0 0 0 0 0 0 -0.4275 4.6352 0.1590 H 0 0 0 0 0 0 -0.3790 4.5210 -1.6079 H 0 0 0 0 0 0 2.6405 1.6594 -2.9512 H 0 0 0 0 0 0 4.1463 2.5650 -2.8404 H 0 0 0 0 0 0 4.0694 0.9099 -2.2513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 10 1 0 0 0 2 3 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 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 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 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 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 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 50 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 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03866952 > 10.3746 > 9.01326e-05 > 1 > 27_R_24_28_51 $$$$ ZINC03866979 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 7.8124 3.2845 1.6301 C 0 0 0 0 0 0 7.5672 2.3591 0.5858 O 0 0 0 0 0 0 6.6911 2.8736 -0.4042 C 0 0 0 0 0 0 6.4829 1.8102 -1.4915 C 0 0 0 0 0 0 5.9540 0.5701 -0.9146 N 0 0 0 0 0 0 4.5883 0.5361 -0.5303 C 0 0 0 0 0 0 4.1088 -0.5658 0.0885 C 0 0 0 0 0 0 4.9518 -1.7260 0.3764 C 0 0 0 0 0 0 4.5423 -2.7337 0.9467 O 0 0 0 0 0 0 6.2198 -1.5865 -0.0511 N 0 0 0 0 0 0 6.8418 -2.3590 0.1145 H 0 0 0 0 0 0 6.7637 -0.5121 -0.6815 C 0 0 0 0 0 0 7.9423 -0.5606 -1.0286 O 0 0 0 0 0 0 2.7618 -0.3314 0.3600 N 0 0 0 0 0 0 2.5226 0.9167 -0.1187 C 0 0 0 0 0 0 3.5920 1.4908 -0.6806 N 0 0 0 0 0 0 1.2426 1.5994 -0.0385 C 0 0 0 0 0 0 0.2947 1.4551 -1.0669 C 0 0 0 0 0 0 -0.9491 2.1058 -0.9703 C 0 0 0 0 0 0 -1.2563 2.9078 0.1581 C 0 0 0 0 0 0 -0.2979 3.0611 1.1874 C 0 0 0 0 0 0 0.9552 2.4108 1.0740 C 0 0 0 0 0 0 -0.6529 3.8474 2.2641 O 0 0 0 0 0 0 0.2778 3.9992 3.3255 C 0 0 0 0 0 0 -2.4579 3.5628 0.3262 O 0 0 0 0 0 0 -3.4319 3.4872 -0.7063 C 0 0 0 0 0 0 -4.6837 4.2858 -0.3853 C 0 0 0 0 0 0 -4.6901 5.2381 0.6575 C 0 0 0 0 0 0 -5.8556 5.9794 0.9347 C 0 0 0 0 0 0 -7.0195 5.7758 0.1687 C 0 0 0 0 0 0 -7.0170 4.8315 -0.8760 C 0 0 0 0 0 0 -5.8513 4.0901 -1.1530 C 0 0 0 0 0 0 1.7991 -1.2081 1.0198 C 0 0 0 0 0 0 1.6002 -0.8259 2.4775 C 0 0 0 0 0 0 2.6338 -1.0326 3.4157 C 0 0 0 0 0 0 2.4514 -0.6670 4.7635 C 0 0 0 0 0 0 1.2336 -0.0965 5.1809 C 0 0 0 0 0 0 0.1961 0.1036 4.2505 C 0 0 0 0 0 0 0.3776 -0.2633 2.9034 C 0 0 0 0 0 0 6.8891 3.5509 2.1463 H 0 0 0 0 0 0 8.4896 2.8412 2.3602 H 0 0 0 0 0 0 8.2773 4.1951 1.2502 H 0 0 0 0 0 0 7.1145 3.7756 -0.8486 H 0 0 0 0 0 0 5.7375 3.1534 0.0465 H 0 0 0 0 0 0 7.4202 1.6420 -2.0241 H 0 0 0 0 0 0 5.7823 2.1828 -2.2396 H 0 0 0 0 0 0 0.5235 0.8464 -1.9297 H 0 0 0 0 0 0 -1.6527 1.9715 -1.7768 H 0 0 0 0 0 0 1.7114 2.4996 1.8389 H 0 0 0 0 0 0 1.1957 4.4798 2.9847 H 0 0 0 0 0 0 -0.1585 4.6331 4.0972 H 0 0 0 0 0 0 0.5202 3.0405 3.7857 H 0 0 0 0 0 0 -3.0183 3.8715 -1.6400 H 0 0 0 0 0 0 -3.7217 2.4471 -0.8640 H 0 0 0 0 0 0 -3.8007 5.4026 1.2497 H 0 0 0 0 0 0 -5.8543 6.7045 1.7356 H 0 0 0 0 0 0 -7.9130 6.3448 0.3819 H 0 0 0 0 0 0 -7.9091 4.6764 -1.4653 H 0 0 0 0 0 0 -5.8554 3.3689 -1.9572 H 0 0 0 0 0 0 0.8509 -1.1506 0.4839 H 0 0 0 0 0 0 2.1155 -2.2473 0.9493 H 0 0 0 0 0 0 3.5700 -1.4746 3.1071 H 0 0 0 0 0 0 3.2460 -0.8272 5.4779 H 0 0 0 0 0 0 1.0937 0.1831 6.2152 H 0 0 0 0 0 0 -0.7399 0.5405 4.5684 H 0 0 0 0 0 0 -0.4252 -0.0974 2.1985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 16 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 33 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 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC03866979 > -12.0777 > 4.64742e-05 > 1 $$$$ ZINC03866979 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 5.6537 4.3950 0.8701 C 0 0 0 0 0 0 5.5784 3.2800 -0.0084 O 0 0 0 0 0 0 6.8644 2.8286 -0.4130 C 0 0 0 0 0 0 6.6893 1.6623 -1.3973 C 0 0 0 0 0 0 6.1446 0.4612 -0.7414 N 0 0 0 0 0 0 4.7572 0.3844 -0.4528 C 0 0 0 0 0 0 4.2068 -0.7284 0.0806 C 0 0 0 0 0 0 5.0796 -1.9008 0.3882 C 0 0 0 0 0 0 4.6424 -2.9462 0.8540 O 0 0 0 0 0 0 6.3833 -1.6933 0.1275 N 0 0 0 0 0 0 7.0081 -2.4529 0.3499 H 0 0 0 0 0 0 6.9585 -0.5826 -0.3956 C 0 0 0 0 0 0 8.1723 -0.5440 -0.5476 O 0 0 0 0 0 0 2.8690 -0.4943 0.2915 N 0 0 0 0 0 0 2.6326 0.7731 -0.1135 C 0 0 0 0 0 0 1.3631 1.5031 -0.0180 C 0 0 0 0 0 0 0.3093 1.2467 -0.9165 C 0 0 0 0 0 0 -0.9028 1.9536 -0.8149 C 0 0 0 0 0 0 -1.0833 2.9280 0.1969 C 0 0 0 0 0 0 -0.0345 3.1838 1.1083 C 0 0 0 0 0 0 1.1857 2.4772 0.9846 C 0 0 0 0 0 0 -0.2656 4.1306 2.0826 O 0 0 0 0 0 0 0.6206 4.1959 3.1899 C 0 0 0 0 0 0 -2.2408 3.6564 0.3628 O 0 0 0 0 0 0 -3.3468 3.4019 -0.4943 C 0 0 0 0 0 0 -4.5515 4.2664 -0.1643 C 0 0 0 0 0 0 -4.6051 5.0148 1.0324 C 0 0 0 0 0 0 -5.7352 5.8026 1.3266 C 0 0 0 0 0 0 -6.8190 5.8442 0.4287 C 0 0 0 0 0 0 -6.7729 5.0964 -0.7635 C 0 0 0 0 0 0 -5.6427 4.3086 -1.0580 C 0 0 0 0 0 0 1.8530 -1.3673 0.9085 C 0 0 0 0 0 0 1.6599 -1.0062 2.3697 C 0 0 0 0 0 0 2.6089 -1.4087 3.3335 C 0 0 0 0 0 0 2.4399 -1.0522 4.6855 C 0 0 0 0 0 0 1.3205 -0.2951 5.0807 C 0 0 0 0 0 0 0.3645 0.0975 4.1250 C 0 0 0 0 0 0 0.5308 -0.2618 2.7740 C 0 0 0 0 0 0 6.1404 5.2462 0.3911 H 0 0 0 0 0 0 4.6498 4.7058 1.1606 H 0 0 0 0 0 0 6.2031 4.1476 1.7798 H 0 0 0 0 0 0 7.4604 2.5219 0.4487 H 0 0 0 0 0 0 7.4009 3.6419 -0.9055 H 0 0 0 0 0 0 7.6507 1.4548 -1.8729 H 0 0 0 0 0 0 6.0357 1.9637 -2.2168 H 0 0 0 0 0 0 0.4222 0.5024 -1.6921 H 0 0 0 0 0 0 -1.6850 1.7289 -1.5243 H 0 0 0 0 0 0 1.9962 2.6568 1.6741 H 0 0 0 0 0 0 1.6008 4.5700 2.8932 H 0 0 0 0 0 0 0.2168 4.8858 3.9310 H 0 0 0 0 0 0 0.7333 3.2238 3.6725 H 0 0 0 0 0 0 -3.0634 3.5946 -1.5302 H 0 0 0 0 0 0 -3.6511 2.3574 -0.4127 H 0 0 0 0 0 0 -3.7803 4.9896 1.7303 H 0 0 0 0 0 0 -5.7706 6.3749 2.2425 H 0 0 0 0 0 0 -7.6859 6.4486 0.6552 H 0 0 0 0 0 0 -7.6058 5.1272 -1.4513 H 0 0 0 0 0 0 -5.6169 3.7365 -1.9739 H 0 0 0 0 0 0 0.9156 -1.2693 0.3586 H 0 0 0 0 0 0 2.1556 -2.4106 0.8153 H 0 0 0 0 0 0 3.4630 -2.0047 3.0484 H 0 0 0 0 0 0 3.1623 -1.3686 5.4248 H 0 0 0 0 0 0 1.1868 -0.0283 6.1198 H 0 0 0 0 0 0 -0.5022 0.6674 4.4303 H 0 0 0 0 0 0 -0.2168 0.0422 2.0547 H 0 0 0 0 0 0 3.7719 1.3247 -0.5593 N 0 3 0 0 0 0 3.9040 2.3037 -0.7983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 66 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 32 1 0 0 0 15 16 1 0 0 0 15 66 2 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC03866979 > -9.96054 > 5.59597e-05 > 1 $$$$ ZINC03867016 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -10.2266 7.1873 0.4154 C 0 0 0 0 0 0 -9.1378 6.1932 0.0688 C 0 0 0 0 0 0 -9.3264 5.2742 -0.9822 C 0 0 0 0 0 0 -8.3152 4.3503 -1.3094 C 0 0 0 0 0 0 -7.0974 4.3369 -0.5868 C 0 0 0 0 0 0 -6.9166 5.2615 0.4641 C 0 0 0 0 0 0 -7.9281 6.1849 0.7905 C 0 0 0 0 0 0 -6.0246 3.4409 -0.8450 N 0 0 0 0 0 0 -5.8777 2.4881 -1.7818 C 0 0 0 0 0 0 -6.7076 2.2051 -2.6433 O 0 0 0 0 0 0 -4.5547 1.7197 -1.7368 C 0 0 0 0 0 0 -3.7486 2.2309 -0.6771 O 0 0 0 0 0 0 -2.5105 1.6701 -0.4539 C 0 0 0 0 0 0 -1.9729 0.6136 -1.2266 C 0 0 0 0 0 0 -0.6993 0.0921 -0.9367 C 0 0 0 0 0 0 0.0660 0.6164 0.1275 C 0 0 0 0 0 0 -0.4745 1.6689 0.8955 C 0 0 0 0 0 0 -1.7568 2.2031 0.6141 C 0 0 0 0 0 0 -2.3357 3.2313 1.3303 O 0 0 0 0 0 0 -1.6070 3.7987 2.4087 C 0 0 0 0 0 0 1.3940 0.0946 0.5039 C 0 0 0 0 0 0 1.8797 -1.1591 0.3532 C 0 0 0 0 0 0 1.1078 -2.2334 -0.1795 C 0 0 0 0 0 0 0.5603 -3.1611 -0.6041 N 0 0 0 0 0 0 3.2500 -1.4616 0.7730 C 0 0 0 0 0 0 3.9792 -0.6484 1.3417 O 0 0 0 0 0 0 3.6432 -2.7242 0.4897 N 0 0 0 0 0 0 4.8833 -3.3729 0.7796 C 0 0 0 0 0 0 6.0969 -2.6499 0.8640 C 0 0 0 0 0 0 7.3099 -3.3118 1.1165 C 0 0 0 0 0 0 7.3262 -4.7075 1.2747 C 0 0 0 0 0 0 6.1452 -5.4642 1.1840 C 0 0 0 0 0 0 4.9152 -4.7883 0.9310 C 0 0 0 0 0 0 3.7421 -5.5766 0.8480 C 0 0 0 0 0 0 3.8357 -6.9697 1.0085 C 0 0 0 0 0 0 5.0965 -7.5351 1.2506 C 0 0 0 0 0 0 6.2203 -6.8026 1.3364 N 0 0 0 0 0 0 -11.2129 6.7724 0.2057 H 0 0 0 0 0 0 -10.1917 7.4519 1.4726 H 0 0 0 0 0 0 -10.1048 8.0978 -0.1717 H 0 0 0 0 0 0 -10.2482 5.2710 -1.5457 H 0 0 0 0 0 0 -8.5033 3.6633 -2.1198 H 0 0 0 0 0 0 -5.9967 5.2717 1.0306 H 0 0 0 0 0 0 -7.7697 6.8862 1.5969 H 0 0 0 0 0 0 -5.2172 3.5139 -0.2402 H 0 0 0 0 0 0 -4.0507 1.8369 -2.6972 H 0 0 0 0 0 0 -4.7715 0.6617 -1.5825 H 0 0 0 0 0 0 -2.5174 0.1838 -2.0533 H 0 0 0 0 0 0 -0.3228 -0.6990 -1.5669 H 0 0 0 0 0 0 0.1156 2.0556 1.7119 H 0 0 0 0 0 0 -0.6684 4.2385 2.0687 H 0 0 0 0 0 0 -2.1978 4.5948 2.8616 H 0 0 0 0 0 0 -1.4020 3.0596 3.1843 H 0 0 0 0 0 0 2.0508 0.8381 0.9365 H 0 0 0 0 0 0 2.9504 -3.3207 0.0631 H 0 0 0 0 0 0 6.1231 -1.5766 0.7326 H 0 0 0 0 0 0 8.2289 -2.7472 1.1847 H 0 0 0 0 0 0 8.2560 -5.2208 1.4671 H 0 0 0 0 0 0 2.7713 -5.1412 0.6695 H 0 0 0 0 0 0 2.9584 -7.5990 0.9503 H 0 0 0 0 0 0 5.2066 -8.6022 1.3799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 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 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 3 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 M END > ZINC03867016 > 15.613 > 8.65283e-05 > 1 $$$$ ZINC03867017 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.5221 -7.4761 -4.6480 C 0 0 0 0 0 0 0.6908 -6.5727 -4.5667 C 0 0 0 0 0 0 0.8638 -5.5343 -5.5033 C 0 0 0 0 0 0 1.9932 -4.6958 -5.4343 C 0 0 0 0 0 0 2.9685 -4.8926 -4.4275 C 0 0 0 0 0 0 2.7850 -5.9306 -3.4900 C 0 0 0 0 0 0 1.6559 -6.7689 -3.5593 C 0 0 0 0 0 0 4.1231 -4.0796 -4.2758 N 0 0 0 0 0 0 4.7081 -3.2337 -5.1412 C 0 0 0 0 0 0 4.3159 -3.0205 -6.2870 O 0 0 0 0 0 0 5.9701 -2.5184 -4.6394 C 0 0 0 0 0 0 6.1481 -2.7185 -3.2339 O 0 0 0 0 0 0 5.4576 -1.8730 -2.3963 C 0 0 0 0 0 0 5.5598 -0.4700 -2.5073 C 0 0 0 0 0 0 4.8452 0.3654 -1.6308 C 0 0 0 0 0 0 4.0274 -0.1878 -0.6227 C 0 0 0 0 0 0 3.9380 -1.5909 -0.5090 C 0 0 0 0 0 0 4.6553 -2.4438 -1.3850 C 0 0 0 0 0 0 4.6059 -3.8224 -1.3326 O 0 0 0 0 0 0 3.8872 -4.4265 -0.2670 C 0 0 0 0 0 0 3.2503 0.6484 0.3123 C 0 0 0 0 0 0 3.5905 1.7753 0.9815 C 0 0 0 0 0 0 2.5957 2.4276 1.7666 C 0 0 0 0 0 0 1.8237 3.0234 2.3897 N 0 0 0 0 0 0 4.9284 2.3734 0.9911 C 0 0 0 0 0 0 5.9658 1.7548 0.7607 O 0 0 0 0 0 0 4.9240 3.6847 1.3196 N 0 0 0 0 0 0 6.0284 4.5798 1.4594 C 0 0 0 0 0 0 7.1961 4.4390 0.6729 C 0 0 0 0 0 0 8.2559 5.3530 0.7940 C 0 0 0 0 0 0 8.1544 6.4273 1.6937 C 0 0 0 0 0 0 7.0067 6.6088 2.4849 C 0 0 0 0 0 0 5.9351 5.6759 2.3628 C 0 0 0 0 0 0 4.7956 5.8789 3.1779 C 0 0 0 0 0 0 4.7618 6.9790 4.0519 C 0 0 0 0 0 0 5.8679 7.8411 4.0903 C 0 0 0 0 0 0 6.9604 7.6610 3.3281 N 0 0 0 0 0 0 -0.3154 -8.3241 -5.3013 H 0 0 0 0 0 0 -0.7919 -7.8582 -3.6631 H 0 0 0 0 0 0 -1.3822 -6.9371 -5.0464 H 0 0 0 0 0 0 0.1318 -5.3727 -6.2812 H 0 0 0 0 0 0 2.0855 -3.9036 -6.1617 H 0 0 0 0 0 0 3.5169 -6.0975 -2.7137 H 0 0 0 0 0 0 1.5369 -7.5640 -2.8378 H 0 0 0 0 0 0 4.5988 -4.1340 -3.3821 H 0 0 0 0 0 0 5.9344 -1.4681 -4.9273 H 0 0 0 0 0 0 6.8287 -2.9493 -5.1543 H 0 0 0 0 0 0 6.1979 -0.0222 -3.2539 H 0 0 0 0 0 0 4.9367 1.4359 -1.7393 H 0 0 0 0 0 0 3.3085 -1.9979 0.2667 H 0 0 0 0 0 0 4.0002 -5.5090 -0.3238 H 0 0 0 0 0 0 4.2677 -4.1082 0.7046 H 0 0 0 0 0 0 2.8213 -4.2034 -0.3312 H 0 0 0 0 0 0 2.2309 0.3135 0.4425 H 0 0 0 0 0 0 4.0286 4.0836 1.5561 H 0 0 0 0 0 0 7.2994 3.6298 -0.0377 H 0 0 0 0 0 0 9.1455 5.2307 0.1928 H 0 0 0 0 0 0 8.9653 7.1333 1.7890 H 0 0 0 0 0 0 3.9501 5.2089 3.1564 H 0 0 0 0 0 0 3.9065 7.1608 4.6879 H 0 0 0 0 0 0 5.8777 8.6960 4.7510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 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 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 3 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 M END > ZINC03867017 > 20.1985 > 7.19669e-05 > 1 $$$$ ZINC03867045 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -1.7180 1.1515 -1.8636 C 0 0 0 0 0 0 -1.2179 1.7206 -0.6193 N 0 0 0 0 0 0 -0.2419 1.0796 0.0551 C 0 0 0 0 0 0 0.9486 0.7017 -0.6021 C 0 0 0 0 0 0 1.9753 0.0422 0.1006 C 0 0 0 0 0 0 1.8235 -0.2558 1.4770 C 0 0 0 0 0 0 0.6286 0.1141 2.1241 C 0 0 0 0 0 0 -0.4002 0.7681 1.4210 C 0 0 0 0 0 0 2.7757 -0.8903 2.2424 O 0 0 0 0 0 0 3.9207 -1.4175 1.5886 C 0 0 0 0 0 0 -2.0038 3.1840 -0.1043 S 0 0 0 0 0 0 -2.0419 4.0398 -1.3003 O 0 0 0 0 0 0 -3.2340 2.7557 0.5753 O 0 0 0 0 0 0 -0.8797 3.9235 1.0798 C 0 0 0 0 0 0 -1.2530 4.0484 2.4309 C 0 0 0 0 0 0 -0.3564 4.6347 3.3448 C 0 0 0 0 0 0 0.8995 5.0989 2.9019 C 0 0 0 0 0 0 1.2767 4.9836 1.5431 C 0 0 0 0 0 0 0.3755 4.3761 0.6338 C 0 0 0 0 0 0 2.6212 5.4824 1.0957 C 0 0 0 0 0 0 3.5133 5.7387 1.9042 O 0 0 0 0 0 0 2.7590 5.6738 -0.2215 N 0 0 0 0 0 0 3.8710 6.2174 -1.0079 C 0 0 1 0 0 0 4.6331 5.4359 -0.9828 H 0 0 0 0 0 0 3.4235 6.3637 -2.4822 C 0 0 0 0 0 0 2.6399 5.1618 -2.9858 C 0 0 0 0 0 0 3.3174 3.9728 -3.3320 C 0 0 0 0 0 0 2.5923 2.8476 -3.7683 C 0 0 0 0 0 0 1.1891 2.9054 -3.8596 C 0 0 0 0 0 0 0.5094 4.0888 -3.5152 C 0 0 0 0 0 0 1.2317 5.2175 -3.0842 C 0 0 0 0 0 0 4.5350 7.4721 -0.4758 C 0 0 0 0 0 0 4.8646 7.7204 0.8199 N 0 0 0 0 0 0 4.6084 7.0587 1.5620 H 0 0 0 0 0 0 5.4828 8.9576 0.9416 C 0 0 0 0 0 0 5.9789 9.6399 2.0471 C 0 0 0 0 0 0 6.5557 10.9048 1.8005 C 0 0 0 0 0 0 6.6208 11.4415 0.4968 C 0 0 0 0 0 0 6.1113 10.7375 -0.6169 C 0 0 0 0 0 0 5.5446 9.4925 -0.3597 C 0 0 0 0 0 0 -1.2993 1.6794 -2.7190 H 0 0 0 0 0 0 -1.4862 0.0896 -1.9551 H 0 0 0 0 0 0 -2.8033 1.2557 -1.9089 H 0 0 0 0 0 0 1.0856 0.9253 -1.6497 H 0 0 0 0 0 0 2.8706 -0.2251 -0.4387 H 0 0 0 0 0 0 0.4969 -0.1174 3.1711 H 0 0 0 0 0 0 -1.3149 1.0230 1.9374 H 0 0 0 0 0 0 3.6439 -2.1302 0.8103 H 0 0 0 0 0 0 4.5311 -0.6252 1.1539 H 0 0 0 0 0 0 4.5373 -1.9470 2.3150 H 0 0 0 0 0 0 -2.2206 3.6927 2.7568 H 0 0 0 0 0 0 -0.6334 4.7282 4.3858 H 0 0 0 0 0 0 1.5766 5.5440 3.6184 H 0 0 0 0 0 0 0.6111 4.2305 -0.4099 H 0 0 0 0 0 0 1.9668 5.3795 -0.7761 H 0 0 0 0 0 0 2.7966 7.2498 -2.5972 H 0 0 0 0 0 0 4.2876 6.5107 -3.1321 H 0 0 0 0 0 0 4.3946 3.9100 -3.2696 H 0 0 0 0 0 0 3.1115 1.9390 -4.0402 H 0 0 0 0 0 0 0.6337 2.0437 -4.2022 H 0 0 0 0 0 0 -0.5697 4.1316 -3.5855 H 0 0 0 0 0 0 0.6866 6.1168 -2.8322 H 0 0 0 0 0 0 5.9342 9.2374 3.0506 H 0 0 0 0 0 0 6.9577 11.4777 2.6281 H 0 0 0 0 0 0 7.0721 12.4164 0.3520 H 0 0 0 0 0 0 6.1694 11.1669 -1.6079 H 0 0 0 0 0 0 4.9565 8.5506 -1.2036 N 0 3 0 0 0 0 4.8506 8.6415 -2.2059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 10 50 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 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 67 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03867045 > 23_S_22_32_25_24 > -11.3893 > 0.000127511 > 1 > 23_S_22_32_25_24 $$$$ ZINC03867264 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -6.6657 9.0703 -2.5990 C 0 0 0 0 0 0 -5.9695 7.7105 -2.4751 C 0 0 0 0 0 0 -4.7781 7.8237 -1.6200 N 0 0 0 0 0 0 -3.4787 8.0902 -2.2664 C 0 0 0 0 0 0 -3.0098 6.9418 -3.1749 C 0 0 0 0 0 0 -4.8736 7.3864 0.0579 S 0 0 0 0 0 0 -6.2612 7.6141 0.4896 O 0 0 0 0 0 0 -3.7553 8.0423 0.7534 O 0 0 0 0 0 0 -4.5659 5.6230 0.0317 C 0 0 0 0 0 0 -3.2432 5.1632 -0.0704 C 0 0 0 0 0 0 -2.9822 3.7815 -0.0885 C 0 0 0 0 0 0 -4.0403 2.8454 0.0108 C 0 0 0 0 0 0 -5.3681 3.3234 0.1145 C 0 0 0 0 0 0 -5.6324 4.7090 0.1239 C 0 0 0 0 0 0 -3.7543 1.4132 0.0147 C 0 0 0 0 0 0 -4.5227 0.2849 -0.0594 C 0 0 0 0 0 0 -3.6227 -0.8203 -0.0092 C 0 0 0 0 0 0 -2.3650 -0.2925 0.1015 C 0 0 0 0 0 0 -2.4465 1.0666 0.1247 O 0 0 0 0 0 0 -1.0623 -0.9349 0.1636 C 0 0 0 0 0 0 0.0825 -0.3793 0.3863 N 0 0 0 0 0 0 0.1443 0.9335 0.7305 N 0 0 0 0 0 0 1.1996 1.7363 0.5525 C 0 0 0 0 0 0 2.2671 1.3774 0.0585 O 0 0 0 0 0 0 0.9987 3.2011 0.9397 C 0 0 0 0 0 0 1.3379 4.0941 -0.1556 N 0 0 0 0 0 0 0.9478 5.3661 -0.3534 C 0 0 0 0 0 0 0.2461 6.0922 0.6328 C 0 0 0 0 0 0 -0.1665 7.4165 0.3863 C 0 0 0 0 0 0 0.1224 8.0386 -0.8526 C 0 0 0 0 0 0 0.8244 7.3076 -1.8303 C 0 0 0 0 0 0 1.2378 5.9844 -1.5848 C 0 0 0 0 0 0 -0.2455 9.3249 -1.1793 O 0 0 0 0 0 0 -0.8214 10.1336 -0.1618 C 0 0 0 0 0 0 -7.5624 8.9945 -3.2141 H 0 0 0 0 0 0 -6.9666 9.4456 -1.6199 H 0 0 0 0 0 0 -6.0101 9.8126 -3.0544 H 0 0 0 0 0 0 -5.7087 7.3321 -3.4617 H 0 0 0 0 0 0 -6.6566 6.9830 -2.0404 H 0 0 0 0 0 0 -3.5447 9.0177 -2.8355 H 0 0 0 0 0 0 -2.7262 8.2655 -1.4994 H 0 0 0 0 0 0 -1.9886 7.1234 -3.5113 H 0 0 0 0 0 0 -3.0135 5.9843 -2.6569 H 0 0 0 0 0 0 -3.6260 6.8431 -4.0673 H 0 0 0 0 0 0 -2.4397 5.8800 -0.1460 H 0 0 0 0 0 0 -1.9556 3.4571 -0.1856 H 0 0 0 0 0 0 -6.1965 2.6340 0.1947 H 0 0 0 0 0 0 -6.6442 5.0786 0.2090 H 0 0 0 0 0 0 -5.5983 0.2617 -0.1487 H 0 0 0 0 0 0 -3.8661 -1.8721 -0.0544 H 0 0 0 0 0 0 -1.0722 -2.0104 -0.0170 H 0 0 0 0 0 0 -0.7294 1.3492 1.0183 H 0 0 0 0 0 0 -0.0305 3.3662 1.2602 H 0 0 0 0 0 0 1.6412 3.4231 1.7927 H 0 0 0 0 0 0 1.9396 3.6503 -0.8417 H 0 0 0 0 0 0 0.0133 5.6484 1.5886 H 0 0 0 0 0 0 -0.7137 7.9307 1.1622 H 0 0 0 0 0 0 1.0508 7.7710 -2.7790 H 0 0 0 0 0 0 1.7743 5.4500 -2.3549 H 0 0 0 0 0 0 -1.7824 9.7414 0.1709 H 0 0 0 0 0 0 -0.1559 10.2280 0.6973 H 0 0 0 0 0 0 -0.9963 11.1350 -0.5545 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 5 44 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 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > ZINC03867264 > -4.9976 > 0.000157957 > 1 $$$$ ZINC03867269 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -3.8926 -3.0880 -3.2099 C 0 0 0 0 0 0 -3.4026 -2.0493 -2.2308 C 0 0 0 0 0 0 -2.0393 -1.5933 -2.1169 C 0 0 0 0 0 0 -1.8627 -0.6884 -1.0920 C 0 0 0 0 0 0 -3.3644 -0.3080 -0.3023 S 0 0 0 0 0 0 -4.2344 -1.4305 -1.3203 C 0 0 0 0 0 0 -5.6983 -1.5197 -1.1101 C 0 0 0 0 0 0 -6.4323 -1.7649 -2.0651 O 0 0 0 0 0 0 -6.1204 -1.3988 0.1616 N 0 0 0 0 0 0 -7.4422 -1.4268 0.6838 C 0 0 0 0 0 0 -8.6043 -1.2413 -0.1020 C 0 0 0 0 0 0 -9.8806 -1.2648 0.4931 C 0 0 0 0 0 0 -10.0208 -1.4673 1.8876 C 0 0 0 0 0 0 -8.8604 -1.6399 2.6656 C 0 0 0 0 0 0 -7.5835 -1.6168 2.0737 C 0 0 0 0 0 0 -11.2275 -1.5048 2.5504 O 0 0 0 0 0 0 -12.4148 -1.3436 1.7882 C 0 0 0 0 0 0 -0.6742 -0.0792 -0.6998 N 0 0 0 0 0 0 -0.3373 1.0474 0.0307 C 0 0 0 0 0 0 0.8184 1.6291 -0.0123 N 0 0 0 0 0 0 1.7489 1.1127 -0.9204 C 0 0 0 0 0 0 2.5304 -0.0157 -0.5938 C 0 0 0 0 0 0 3.3865 -0.5907 -1.5529 C 0 0 0 0 0 0 3.4847 -0.0345 -2.8526 C 0 0 0 0 0 0 2.7357 1.1193 -3.1551 C 0 0 0 0 0 0 1.8754 1.6915 -2.1992 C 0 0 0 0 0 0 4.2686 -0.5516 -3.8604 O 0 0 0 0 0 0 4.8905 -1.8086 -3.6392 C 0 0 0 0 0 0 -0.8854 -2.0301 -2.9659 C 0 0 0 0 0 0 0.2180 -2.2581 -2.4700 O 0 0 0 0 0 0 -1.1463 -2.0652 -4.2831 N 0 0 0 0 0 0 -0.2519 -2.3444 -5.3504 C 0 0 0 0 0 0 -0.7947 -2.8647 -6.5449 C 0 0 0 0 0 0 0.0379 -3.1310 -7.6495 C 0 0 0 0 0 0 1.4185 -2.8664 -7.5733 C 0 0 0 0 0 0 1.9654 -2.3308 -6.3922 C 0 0 0 0 0 0 1.1357 -2.0671 -5.2861 C 0 0 0 0 0 0 -4.7134 -3.6748 -2.7954 H 0 0 0 0 0 0 -4.2619 -2.6259 -4.1257 H 0 0 0 0 0 0 -3.1169 -3.8053 -3.4778 H 0 0 0 0 0 0 -5.3858 -1.2981 0.8432 H 0 0 0 0 0 0 -8.5443 -1.0709 -1.1662 H 0 0 0 0 0 0 -10.7372 -1.1215 -0.1469 H 0 0 0 0 0 0 -8.9548 -1.7919 3.7308 H 0 0 0 0 0 0 -6.7158 -1.7532 2.7022 H 0 0 0 0 0 0 -12.5180 -2.1304 1.0396 H 0 0 0 0 0 0 -13.2784 -1.4041 2.4504 H 0 0 0 0 0 0 -12.4440 -0.3701 1.2969 H 0 0 0 0 0 0 0.1095 -0.5138 -1.1823 H 0 0 0 0 0 0 -1.1319 1.4244 0.6769 H 0 0 0 0 0 0 2.4503 -0.4615 0.3871 H 0 0 0 0 0 0 3.9481 -1.4665 -1.2684 H 0 0 0 0 0 0 2.8097 1.5591 -4.1385 H 0 0 0 0 0 0 1.2902 2.5619 -2.4578 H 0 0 0 0 0 0 4.1570 -2.5790 -3.3960 H 0 0 0 0 0 0 5.4056 -2.1198 -4.5478 H 0 0 0 0 0 0 5.6333 -1.7505 -2.8426 H 0 0 0 0 0 0 -2.1059 -1.8963 -4.5372 H 0 0 0 0 0 0 -1.8520 -3.0712 -6.6251 H 0 0 0 0 0 0 -0.3831 -3.5360 -8.5583 H 0 0 0 0 0 0 2.0571 -3.0671 -8.4218 H 0 0 0 0 0 0 3.0221 -2.1127 -6.3315 H 0 0 0 0 0 0 1.5853 -1.6377 -4.4023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 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 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 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 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 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 19 20 2 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 27 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC03867269 > 26.457 > 6.75183e-05 > 1 $$$$ ZINC03867332 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 6.1163 1.5032 -2.6217 C 0 0 0 0 0 0 5.6771 1.8944 -1.2063 C 0 0 0 0 0 0 4.2995 2.5705 -1.1869 C 0 0 0 0 0 0 3.8580 2.9583 0.2362 C 0 0 0 0 0 0 2.5606 3.6544 0.2384 N 0 0 0 0 0 0 1.4070 2.8573 0.3133 C 0 0 0 0 0 0 0.9883 2.3136 1.4948 C 0 0 0 0 0 0 -0.1616 1.5224 1.5627 N 0 0 0 0 0 0 -0.9489 1.3142 0.4035 C 0 0 0 0 0 0 -1.9835 0.6509 0.3923 O 0 0 0 0 0 0 -0.4980 1.8707 -0.7799 N 0 0 0 0 0 0 -1.0557 1.7145 -1.6033 H 0 0 0 0 0 0 0.6505 2.6325 -0.9273 C 0 0 0 0 0 0 0.9581 3.0366 -2.0482 O 0 0 0 0 0 0 -0.6894 0.9485 2.7856 C 0 0 0 0 0 0 -1.8664 1.6879 3.4131 C 0 0 0 0 0 0 -2.8084 0.9664 4.1761 C 0 0 0 0 0 0 -3.8952 1.6302 4.7779 C 0 0 0 0 0 0 -4.0444 3.0216 4.6236 C 0 0 0 0 0 0 -3.1053 3.7489 3.8679 C 0 0 0 0 0 0 -2.0183 3.0857 3.2663 C 0 0 0 0 0 0 1.6803 2.5760 2.6743 N 0 0 0 0 0 0 2.4186 5.0027 0.2128 C 0 0 0 0 0 0 1.3209 5.5385 0.3771 O 0 0 0 0 0 0 3.6598 5.8791 0.0010 C 0 0 0 0 0 0 3.3176 7.6436 -0.2768 S 0 0 0 0 0 0 4.8856 8.3958 -0.5368 C 0 0 0 0 0 0 4.9720 9.7591 -0.8474 C 0 0 0 0 0 0 6.2434 10.3253 -1.0499 C 0 0 0 0 0 0 7.3775 9.4843 -0.9285 C 0 0 0 0 0 0 8.6877 9.9789 -1.1182 C 0 0 0 0 0 0 9.7982 9.1235 -0.9927 C 0 0 0 0 0 0 9.6140 7.7581 -0.6751 C 0 0 0 0 0 0 8.3064 7.2773 -0.4882 C 0 0 0 0 0 0 7.1783 8.1115 -0.6080 C 0 0 0 0 0 0 5.9508 7.5851 -0.4155 N 0 0 0 0 0 0 10.6375 6.8477 -0.5322 O 0 0 0 0 0 0 11.9699 7.3007 -0.7219 C 0 0 0 0 0 0 6.3590 11.8020 -1.3892 C 0 0 0 0 0 0 7.0964 1.0254 -2.6076 H 0 0 0 0 0 0 5.4132 0.8036 -3.0751 H 0 0 0 0 0 0 6.1837 2.3771 -3.2706 H 0 0 0 0 0 0 6.4218 2.5640 -0.7734 H 0 0 0 0 0 0 5.6595 1.0037 -0.5768 H 0 0 0 0 0 0 3.5631 1.8966 -1.6275 H 0 0 0 0 0 0 4.3217 3.4499 -1.8311 H 0 0 0 0 0 0 4.6312 3.5508 0.7256 H 0 0 0 0 0 0 3.7802 2.0517 0.8390 H 0 0 0 0 0 0 -0.9646 -0.0811 2.5462 H 0 0 0 0 0 0 0.1286 0.8637 3.4982 H 0 0 0 0 0 0 -2.7045 -0.1021 4.2975 H 0 0 0 0 0 0 -4.6166 1.0707 5.3556 H 0 0 0 0 0 0 -4.8796 3.5305 5.0825 H 0 0 0 0 0 0 -3.2191 4.8164 3.7464 H 0 0 0 0 0 0 -1.3080 3.6604 2.6895 H 0 0 0 0 0 0 2.3217 3.3564 2.6693 H 0 0 0 0 0 0 1.1774 2.4882 3.5461 H 0 0 0 0 0 0 4.3045 5.8001 0.8757 H 0 0 0 0 0 0 4.2203 5.5147 -0.8583 H 0 0 0 0 0 0 4.0673 10.3449 -0.9267 H 0 0 0 0 0 0 8.8612 11.0153 -1.3618 H 0 0 0 0 0 0 10.7830 9.5399 -1.1456 H 0 0 0 0 0 0 8.1593 6.2373 -0.2467 H 0 0 0 0 0 0 12.1208 7.6822 -1.7326 H 0 0 0 0 0 0 12.2343 8.0738 0.0008 H 0 0 0 0 0 0 12.6569 6.4669 -0.5785 H 0 0 0 0 0 0 6.9450 12.3235 -0.6319 H 0 0 0 0 0 0 6.8413 11.9349 -2.3580 H 0 0 0 0 0 0 5.3788 12.2771 -1.4374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 13 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 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 49 1 0 0 0 15 50 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 27 36 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 39 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 M END > ZINC03867332 > -35.6271 > 5.84573e-05 > 1 $$$$ ZINC03867374 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 5.9662 5.5376 2.3614 C 0 0 0 0 0 0 5.7815 4.1167 2.9010 C 0 0 0 0 0 0 4.6280 3.5413 2.3128 O 0 0 0 0 0 0 4.2721 2.2851 2.6454 C 0 0 0 0 0 0 4.9013 1.5905 3.4456 O 0 0 0 0 0 0 3.0392 1.8226 1.9437 C 0 0 0 0 0 0 2.3403 2.6508 1.0326 C 0 0 0 0 0 0 1.1797 2.1833 0.3855 C 0 0 0 0 0 0 0.7048 0.8780 0.6299 C 0 0 0 0 0 0 1.3867 0.0542 1.5494 C 0 0 0 0 0 0 2.5471 0.5219 2.1961 C 0 0 0 0 0 0 -0.4468 0.4198 -0.0053 N 0 0 0 0 0 0 -0.2845 -0.2002 -1.1314 C 0 0 0 0 0 0 -1.3791 -0.6971 -1.8571 N 0 0 0 0 0 0 -1.0873 -1.2863 -3.0414 C 0 0 0 0 0 0 -1.9052 -1.6445 -3.8902 O 0 0 0 0 0 0 0.3985 -1.4899 -3.3265 C 0 0 2 0 0 0 0.6359 -2.5453 -3.1817 H 0 0 0 0 0 0 1.2394 -0.5668 -2.0463 S 0 0 0 0 0 0 0.7886 -1.0181 -4.7461 C 0 0 0 0 0 0 0.7337 -2.1598 -5.7615 C 0 0 0 0 0 0 1.7835 -2.6837 -6.1240 O 0 0 0 0 0 0 -0.4902 -2.5195 -6.1840 N 0 0 0 0 0 0 -0.8658 -3.5323 -7.1044 C 0 0 0 0 0 0 -2.1958 -3.9996 -7.0376 C 0 0 0 0 0 0 -2.6500 -4.9911 -7.9285 C 0 0 0 0 0 0 -1.7786 -5.5181 -8.9003 C 0 0 0 0 0 0 -0.4537 -5.0491 -8.9817 C 0 0 0 0 0 0 0.0026 -4.0576 -8.0913 C 0 0 0 0 0 0 -2.7319 -0.4879 -1.2804 C 0 0 0 0 0 0 -3.9240 -1.1347 -1.9734 C 0 0 0 0 0 0 -4.2237 -2.5023 -1.7352 C 0 0 0 0 0 0 -5.3122 -3.1268 -2.3859 C 0 0 0 0 0 0 -6.0795 -2.3509 -3.2685 C 0 0 0 0 0 0 -5.7937 -1.0215 -3.4999 C 0 0 0 0 0 0 -4.7202 -0.3763 -2.8662 C 0 0 0 0 0 0 -6.6830 -0.5131 -4.3899 O 0 0 0 0 0 0 -7.5456 -1.5723 -4.7170 C 0 0 0 0 0 0 -7.1574 -2.7196 -4.0057 O 0 0 0 0 0 0 5.1041 6.1617 2.5980 H 0 0 0 0 0 0 6.8483 6.0061 2.7978 H 0 0 0 0 0 0 6.0913 5.5323 1.2784 H 0 0 0 0 0 0 5.6728 4.1371 3.9865 H 0 0 0 0 0 0 6.6577 3.5090 2.6698 H 0 0 0 0 0 0 2.6832 3.6533 0.8215 H 0 0 0 0 0 0 0.6561 2.8321 -0.3017 H 0 0 0 0 0 0 1.0245 -0.9412 1.7621 H 0 0 0 0 0 0 3.0602 -0.1254 2.8937 H 0 0 0 0 0 0 0.1636 -0.1914 -5.0874 H 0 0 0 0 0 0 1.8102 -0.6360 -4.7406 H 0 0 0 0 0 0 -1.2589 -2.0860 -5.6819 H 0 0 0 0 0 0 -2.8770 -3.6052 -6.2962 H 0 0 0 0 0 0 -3.6680 -5.3469 -7.8652 H 0 0 0 0 0 0 -2.1261 -6.2791 -9.5842 H 0 0 0 0 0 0 0.2163 -5.4476 -9.7294 H 0 0 0 0 0 0 1.0206 -3.7100 -8.1863 H 0 0 0 0 0 0 -2.7406 -0.8476 -0.2496 H 0 0 0 0 0 0 -2.9185 0.5859 -1.2200 H 0 0 0 0 0 0 -3.6120 -3.0800 -1.0578 H 0 0 0 0 0 0 -5.5467 -4.1670 -2.2163 H 0 0 0 0 0 0 -4.5097 0.6626 -3.0704 H 0 0 0 0 0 0 -8.5691 -1.3059 -4.4508 H 0 0 0 0 0 0 -7.4911 -1.7704 -5.7881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 48 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 30 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 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 28 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03867374 > 17_R_19_15_20_18 > 3.58293 > 0.000135692 > 1 > 17_R_19_15_20_18 $$$$ ZINC03867375 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -0.2130 -0.9238 4.0400 C 0 0 0 0 0 0 0.6191 -0.9382 2.7548 C 0 0 0 0 0 0 0.7332 0.3842 2.2590 O 0 0 0 0 0 0 1.4287 0.6089 1.1271 C 0 0 0 0 0 0 1.9826 -0.2832 0.4822 O 0 0 0 0 0 0 1.4570 2.0484 0.7355 C 0 0 0 0 0 0 0.8112 3.0468 1.5039 C 0 0 0 0 0 0 0.8559 4.3973 1.1059 C 0 0 0 0 0 0 1.5371 4.7707 -0.0712 C 0 0 0 0 0 0 2.1969 3.7831 -0.8318 C 0 0 0 0 0 0 2.1519 2.4330 -0.4337 C 0 0 0 0 0 0 1.5864 6.1072 -0.4596 N 0 0 0 0 0 0 0.6522 6.5174 -1.2583 C 0 0 0 0 0 0 0.6046 7.8475 -1.7059 N 0 0 0 0 0 0 -0.4443 8.1686 -2.5008 C 0 0 0 0 0 0 -0.7500 9.3039 -2.8685 O 0 0 0 0 0 0 -1.3164 6.9969 -2.9444 C 0 0 1 0 0 0 -1.0891 6.7736 -3.9882 H 0 0 0 0 0 0 -0.7550 5.6124 -1.9615 S 0 0 0 0 0 0 -2.8226 7.2860 -2.7489 C 0 0 0 0 0 0 -3.4608 7.8636 -4.0124 C 0 0 0 0 0 0 -4.1432 7.1299 -4.7223 O 0 0 0 0 0 0 -3.2129 9.1605 -4.2625 N 0 0 0 0 0 0 -3.6504 9.9712 -5.3420 C 0 0 0 0 0 0 -2.9067 11.1404 -5.6095 C 0 0 0 0 0 0 -3.2875 12.0059 -6.6531 C 0 0 0 0 0 0 -4.4217 11.7126 -7.4335 C 0 0 0 0 0 0 -5.1761 10.5546 -7.1659 C 0 0 0 0 0 0 -4.7967 9.6875 -6.1227 C 0 0 0 0 0 0 1.6710 8.7660 -1.2310 C 0 0 0 0 0 0 1.7248 10.1747 -1.8074 C 0 0 0 0 0 0 2.3345 10.3992 -3.0702 C 0 0 0 0 0 0 2.3747 11.6955 -3.6323 C 0 0 0 0 0 0 1.7947 12.7439 -2.9015 C 0 0 0 0 0 0 1.2044 12.5306 -1.6731 C 0 0 0 0 0 0 1.1521 11.2543 -1.0913 C 0 0 0 0 0 0 0.7247 13.7040 -1.1889 O 0 0 0 0 0 0 1.0318 14.6727 -2.1586 C 0 0 0 0 0 0 1.7043 14.0580 -3.2276 O 0 0 0 0 0 0 0.2561 -0.3029 4.8035 H 0 0 0 0 0 0 -1.2134 -0.5321 3.8547 H 0 0 0 0 0 0 -0.3176 -1.9304 4.4451 H 0 0 0 0 0 0 0.1452 -1.5750 2.0062 H 0 0 0 0 0 0 1.6114 -1.3464 2.9529 H 0 0 0 0 0 0 0.2773 2.7902 2.4075 H 0 0 0 0 0 0 0.3625 5.1460 1.7087 H 0 0 0 0 0 0 2.7395 4.0557 -1.7256 H 0 0 0 0 0 0 2.6589 1.6887 -1.0319 H 0 0 0 0 0 0 -3.3486 6.3603 -2.5123 H 0 0 0 0 0 0 -3.0036 7.9549 -1.9061 H 0 0 0 0 0 0 -2.5163 9.5855 -3.6582 H 0 0 0 0 0 0 -2.0326 11.3791 -5.0194 H 0 0 0 0 0 0 -2.7081 12.8952 -6.8542 H 0 0 0 0 0 0 -4.7146 12.3759 -8.2347 H 0 0 0 0 0 0 -6.0500 10.3290 -7.7595 H 0 0 0 0 0 0 -5.4022 8.8133 -5.9344 H 0 0 0 0 0 0 1.5965 8.8483 -0.1451 H 0 0 0 0 0 0 2.6454 8.3140 -1.4268 H 0 0 0 0 0 0 2.7661 9.5735 -3.6167 H 0 0 0 0 0 0 2.8313 11.8774 -4.5937 H 0 0 0 0 0 0 0.6763 11.1098 -0.1331 H 0 0 0 0 0 0 0.1111 15.1312 -2.5212 H 0 0 0 0 0 0 1.6689 15.4410 -1.7190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 48 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 30 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 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 28 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03867375 > 17_S_19_15_20_18 > 3.58293 > 7.59962e-05 > 1 > 17_S_19_15_20_18 $$$$ ZINC03867435 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -8.7422 5.8988 -0.0581 C 0 0 0 0 0 0 -8.0362 5.0514 1.0066 C 0 0 0 0 0 0 -7.5720 3.6934 0.4643 C 0 0 0 0 0 0 -6.8658 2.8503 1.5368 C 0 0 0 0 0 0 -6.4231 1.5501 1.0117 N 0 0 0 0 0 0 -7.3320 0.4929 0.9354 C 0 0 0 0 0 0 -8.6821 0.3899 1.2736 C 0 0 0 0 0 0 -9.3000 -0.8624 1.0473 C 0 0 0 0 0 0 -8.5678 -1.9401 0.5073 C 0 0 0 0 0 0 -7.2031 -1.8358 0.1739 C 0 0 0 0 0 0 -6.6088 -0.5970 0.3943 C 0 0 0 0 0 0 -5.2033 1.1602 0.5490 C 0 0 0 0 0 0 -3.7731 2.1744 0.4182 S 0 0 0 0 0 0 -2.3517 1.1424 0.9005 C 0 0 1 0 0 0 -2.5469 0.8195 1.9241 H 0 0 0 0 0 0 -2.2868 -0.1016 0.0075 C 0 0 0 0 0 0 -2.3647 0.0064 -1.4017 C 0 0 0 0 0 0 -2.3573 -1.1494 -2.2044 C 0 0 0 0 0 0 -2.2725 -2.4209 -1.6075 C 0 0 0 0 0 0 -2.1889 -2.5366 -0.2073 C 0 0 0 0 0 0 -2.1958 -1.3816 0.5978 C 0 0 0 0 0 0 -1.0386 1.9434 0.9578 C 0 0 0 0 0 0 -0.9346 2.8207 1.8109 O 0 0 0 0 0 0 -0.0847 1.6306 0.0648 N 0 0 0 0 0 0 1.2041 2.1794 -0.1572 C 0 0 0 0 0 0 1.7580 3.2531 0.5802 C 0 0 0 0 0 0 3.0510 3.7253 0.2813 C 0 0 0 0 0 0 3.7904 3.1287 -0.7574 C 0 0 0 0 0 0 3.2426 2.0621 -1.4940 C 0 0 0 0 0 0 1.9440 1.5781 -1.1999 C 0 0 0 0 0 0 1.3355 0.5384 -1.8777 O 0 0 0 0 0 0 2.0682 -0.1060 -2.9102 C 0 0 0 0 0 0 3.6401 4.8766 1.0711 C 0 0 0 0 0 0 -9.3677 -3.5099 0.2285 S 0 0 0 0 0 0 -10.6610 -3.4861 0.9194 O 0 0 0 0 0 0 -9.2370 -3.8496 -1.1915 O 0 0 0 0 0 0 -8.3647 -4.5759 1.0862 N 0 0 0 0 0 0 -9.0567 6.8581 0.3549 H 0 0 0 0 0 0 -8.0828 6.1060 -0.9018 H 0 0 0 0 0 0 -9.6316 5.3985 -0.4422 H 0 0 0 0 0 0 -8.7103 4.9039 1.8515 H 0 0 0 0 0 0 -7.1788 5.6057 1.3922 H 0 0 0 0 0 0 -6.8934 3.8571 -0.3748 H 0 0 0 0 0 0 -8.4314 3.1545 0.0642 H 0 0 0 0 0 0 -7.5091 2.6847 2.4022 H 0 0 0 0 0 0 -5.9872 3.3804 1.9096 H 0 0 0 0 0 0 -9.2381 1.2259 1.6785 H 0 0 0 0 0 0 -10.3494 -1.0133 1.2783 H 0 0 0 0 0 0 -6.6974 -2.6973 -0.2431 H 0 0 0 0 0 0 -2.4211 0.9777 -1.8776 H 0 0 0 0 0 0 -2.3999 -1.0612 -3.2820 H 0 0 0 0 0 0 -2.2478 -3.3078 -2.2266 H 0 0 0 0 0 0 -2.0986 -3.5143 0.2471 H 0 0 0 0 0 0 -2.1163 -1.4884 1.6719 H 0 0 0 0 0 0 -0.3003 0.8698 -0.5649 H 0 0 0 0 0 0 1.2116 3.7318 1.3781 H 0 0 0 0 0 0 4.7818 3.4876 -0.9952 H 0 0 0 0 0 0 3.8430 1.6348 -2.2820 H 0 0 0 0 0 0 1.4637 -0.9080 -3.3338 H 0 0 0 0 0 0 2.3107 0.5853 -3.7185 H 0 0 0 0 0 0 2.9872 -0.5532 -2.5285 H 0 0 0 0 0 0 3.3494 5.8277 0.6243 H 0 0 0 0 0 0 3.2880 4.8609 2.1031 H 0 0 0 0 0 0 4.7292 4.8241 1.0883 H 0 0 0 0 0 0 -8.6281 -4.5528 2.0702 H 0 0 0 0 0 0 -8.5255 -5.5149 0.7214 H 0 0 0 0 0 0 -5.3091 -0.1406 0.1676 N 0 3 0 0 0 0 -4.5258 -0.6471 -0.2335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 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 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 67 1 0 0 0 12 13 1 0 0 0 12 67 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03867435 > 14_S_13_22_16_15 > -20.5012 > 0.000109839 > 1 > 14_S_13_22_16_15 $$$$ ZINC03867436 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 1.3120 2.4505 0.4239 C 0 0 0 0 0 0 -0.0424 1.7464 0.2824 C 0 0 0 0 0 0 0.0942 0.2204 0.2014 C 0 0 0 0 0 0 -1.2667 -0.4778 0.0599 C 0 0 0 0 0 0 -1.1300 -1.9399 -0.0173 N 0 0 0 0 0 0 -0.9949 -2.6817 1.1579 C 0 0 0 0 0 0 -0.9551 -2.3102 2.5026 C 0 0 0 0 0 0 -0.7950 -3.3529 3.4452 C 0 0 0 0 0 0 -0.6850 -4.6944 3.0241 C 0 0 0 0 0 0 -0.7331 -5.0674 1.6666 C 0 0 0 0 0 0 -0.8835 -4.0322 0.7489 C 0 0 0 0 0 0 -1.1050 -2.7625 -1.1021 C 0 0 0 0 0 0 -1.1983 -2.2606 -2.7844 S 0 0 0 0 0 0 -2.2367 -3.4873 -3.6416 C 0 0 2 0 0 0 -3.2057 -3.4649 -3.1410 H 0 0 0 0 0 0 -1.6373 -4.8872 -3.4671 C 0 0 0 0 0 0 -0.2671 -5.1319 -3.7246 C 0 0 0 0 0 0 0.2792 -6.4107 -3.5084 C 0 0 0 0 0 0 -0.5370 -7.4541 -3.0337 C 0 0 0 0 0 0 -1.9016 -7.2204 -2.7807 C 0 0 0 0 0 0 -2.4505 -5.9420 -2.9966 C 0 0 0 0 0 0 -2.5131 -3.1007 -5.1055 C 0 0 0 0 0 0 -3.1884 -2.0975 -5.3197 O 0 0 0 0 0 0 -1.9941 -3.8894 -6.0614 N 0 0 0 0 0 0 -2.0458 -3.8015 -7.4760 C 0 0 0 0 0 0 -2.7022 -2.7730 -8.1935 C 0 0 0 0 0 0 -2.6966 -2.7771 -9.6022 C 0 0 0 0 0 0 -2.0314 -3.8058 -10.2956 C 0 0 0 0 0 0 -1.3762 -4.8292 -9.5859 C 0 0 0 0 0 0 -1.3779 -4.8357 -8.1692 C 0 0 0 0 0 0 -0.7564 -5.8020 -7.4006 O 0 0 0 0 0 0 -0.1038 -6.8713 -8.0705 C 0 0 0 0 0 0 -3.3981 -1.6732 -10.3673 C 0 0 0 0 0 0 -0.4818 -5.9929 4.2300 S 0 0 0 0 0 0 0.7594 -6.7127 3.9297 O 0 0 0 0 0 0 -0.7676 -5.4286 5.5530 O 0 0 0 0 0 0 -1.7635 -7.0362 3.8465 N 0 0 0 0 0 0 1.1836 3.5325 0.4750 H 0 0 0 0 0 0 1.8325 2.1378 1.3296 H 0 0 0 0 0 0 1.9607 2.2377 -0.4266 H 0 0 0 0 0 0 -0.5455 2.1183 -0.6117 H 0 0 0 0 0 0 -0.6773 2.0188 1.1266 H 0 0 0 0 0 0 0.7254 -0.0368 -0.6512 H 0 0 0 0 0 0 0.6144 -0.1406 1.0892 H 0 0 0 0 0 0 -1.9329 -0.2254 0.8861 H 0 0 0 0 0 0 -1.7682 -0.1376 -0.8483 H 0 0 0 0 0 0 -1.0305 -1.2766 2.8154 H 0 0 0 0 0 0 -0.7467 -3.1379 4.5077 H 0 0 0 0 0 0 -0.6367 -6.1137 1.4060 H 0 0 0 0 0 0 0.3728 -4.3424 -4.0992 H 0 0 0 0 0 0 1.3232 -6.5974 -3.7227 H 0 0 0 0 0 0 -0.1202 -8.4415 -2.8859 H 0 0 0 0 0 0 -2.5319 -8.0309 -2.4396 H 0 0 0 0 0 0 -3.5048 -5.7836 -2.8106 H 0 0 0 0 0 0 -1.4774 -4.6956 -5.7377 H 0 0 0 0 0 0 -3.2156 -1.9701 -7.6876 H 0 0 0 0 0 0 -2.0195 -3.8141 -11.3764 H 0 0 0 0 0 0 -0.8781 -5.5973 -10.1568 H 0 0 0 0 0 0 0.3198 -7.5530 -7.3330 H 0 0 0 0 0 0 -0.8013 -7.4430 -8.6844 H 0 0 0 0 0 0 0.7154 -6.5108 -8.6941 H 0 0 0 0 0 0 -2.7239 -0.8291 -10.5138 H 0 0 0 0 0 0 -3.7283 -2.0228 -11.3460 H 0 0 0 0 0 0 -4.2758 -1.3206 -9.8244 H 0 0 0 0 0 0 -2.6136 -6.6852 4.2849 H 0 0 0 0 0 0 -1.5439 -7.9537 4.2350 H 0 0 0 0 0 0 -0.9506 -4.0340 -0.6455 N 0 3 0 0 0 0 -0.8827 -4.8259 -1.2773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 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 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 67 1 0 0 0 12 13 1 0 0 0 12 67 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03867436 > 14_R_13_22_16_15 > -20.5012 > 6.26651e-05 > 1 > 14_R_13_22_16_15 $$$$ ZINC03867612 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 4.0167 3.1910 -2.6418 C 0 0 0 0 0 0 4.3537 2.9835 -1.1610 C 0 0 0 0 0 0 3.3284 3.6450 -0.2303 C 0 0 0 0 0 0 3.6661 3.4378 1.2583 C 0 0 0 0 0 0 2.6661 4.0698 2.1402 N 0 0 0 0 0 0 1.6534 3.2307 2.6359 C 0 0 0 0 0 0 1.8946 2.3437 3.6465 C 0 0 0 0 0 0 0.8939 1.4970 4.1274 N 0 0 0 0 0 0 -0.4166 1.5732 3.5948 C 0 0 0 0 0 0 -1.3573 0.8910 3.9948 O 0 0 0 0 0 0 -0.6310 2.4673 2.5617 N 0 0 0 0 0 0 -1.5615 2.5086 2.1800 H 0 0 0 0 0 0 0.3214 3.3136 2.0154 C 0 0 0 0 0 0 0.0015 4.0391 1.0732 O 0 0 0 0 0 0 1.1000 0.5276 5.1842 C 0 0 0 0 0 0 0.8432 1.1134 6.5834 C 0 0 0 0 0 0 1.1121 0.0974 7.6981 C 0 0 0 0 0 0 3.1450 2.2809 4.2542 N 0 0 0 0 0 0 2.6376 5.3854 2.4800 C 0 0 0 0 0 0 1.8018 5.8404 3.2611 O 0 0 0 0 0 0 3.6847 6.2034 1.8852 C 0 0 0 0 0 0 3.4671 7.3111 1.1398 C 0 0 0 0 0 0 2.2403 7.9277 0.6845 C 0 0 0 0 0 0 0.9572 7.4478 0.7058 C 0 0 0 0 0 0 0.1253 8.3850 0.1302 N 0 0 0 0 0 0 0.8317 9.4743 -0.2413 N 0 0 0 0 0 0 2.0865 9.2246 0.1001 C 0 0 0 0 0 0 3.1003 10.2551 -0.1545 C 0 0 0 0 0 0 4.0812 10.5560 0.8163 C 0 0 0 0 0 0 5.0556 11.5429 0.5653 C 0 0 0 0 0 0 5.0548 12.2389 -0.6577 C 0 0 0 0 0 0 4.0777 11.9510 -1.6284 C 0 0 0 0 0 0 3.1035 10.9643 -1.3764 C 0 0 0 0 0 0 5.9920 13.1850 -0.8987 F 0 0 0 0 0 0 -1.2780 8.3142 -0.0796 C 0 0 0 0 0 0 -1.9532 7.0729 -0.0119 C 0 0 0 0 0 0 -3.3453 7.0048 -0.2178 C 0 0 0 0 0 0 -4.0767 8.1754 -0.4940 C 0 0 0 0 0 0 -3.4141 9.4151 -0.5664 C 0 0 0 0 0 0 -2.0221 9.4839 -0.3613 C 0 0 0 0 0 0 4.7590 2.7125 -3.2814 H 0 0 0 0 0 0 3.0433 2.7661 -2.8895 H 0 0 0 0 0 0 3.9935 4.2509 -2.8978 H 0 0 0 0 0 0 5.3472 3.3866 -0.9600 H 0 0 0 0 0 0 4.4059 1.9142 -0.9513 H 0 0 0 0 0 0 2.3373 3.2396 -0.4401 H 0 0 0 0 0 0 3.2725 4.7098 -0.4602 H 0 0 0 0 0 0 4.6731 3.7912 1.4799 H 0 0 0 0 0 0 3.7009 2.3654 1.4591 H 0 0 0 0 0 0 0.4660 -0.3382 4.9817 H 0 0 0 0 0 0 2.1198 0.1591 5.0768 H 0 0 0 0 0 0 1.4662 1.9947 6.7398 H 0 0 0 0 0 0 -0.1911 1.4541 6.6532 H 0 0 0 0 0 0 0.9177 0.5347 8.6778 H 0 0 0 0 0 0 0.4704 -0.7783 7.5941 H 0 0 0 0 0 0 2.1481 -0.2422 7.6849 H 0 0 0 0 0 0 3.7853 3.0507 4.1254 H 0 0 0 0 0 0 3.2213 1.8272 5.1530 H 0 0 0 0 0 0 4.7102 5.9242 2.0722 H 0 0 0 0 0 0 4.3752 7.7942 0.8105 H 0 0 0 0 0 0 0.5636 6.5149 1.0732 H 0 0 0 0 0 0 4.0788 10.0368 1.7635 H 0 0 0 0 0 0 5.8025 11.7732 1.3104 H 0 0 0 0 0 0 4.0761 12.4902 -2.5640 H 0 0 0 0 0 0 2.3508 10.7480 -2.1212 H 0 0 0 0 0 0 -1.4154 6.1586 0.1882 H 0 0 0 0 0 0 -3.8512 6.0517 -0.1659 H 0 0 0 0 0 0 -5.1443 8.1227 -0.6521 H 0 0 0 0 0 0 -3.9713 10.3158 -0.7792 H 0 0 0 0 0 0 -1.5260 10.4422 -0.4175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 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 2 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 17 56 1 0 0 0 18 57 1 0 0 0 18 58 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 25 35 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 65 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 40 70 1 0 0 0 M END > ZINC03867612 > 19.1005 > 7.65796e-05 > 1 $$$$ ZINC03867793 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -4.9273 20.4235 -5.1001 C 0 0 0 0 0 0 -3.7392 19.4683 -5.3277 C 0 0 0 0 0 0 -2.4451 20.3092 -5.2768 C 0 0 0 0 0 0 -3.8411 18.8508 -6.7363 C 0 0 0 0 0 0 -3.7698 18.3484 -4.2712 C 0 0 0 0 0 0 -4.8973 17.4934 -4.1987 C 0 0 0 0 0 0 -4.9624 16.4587 -3.2450 C 0 0 0 0 0 0 -3.8966 16.2716 -2.3486 C 0 0 0 0 0 0 -2.7653 17.1048 -2.4029 C 0 0 0 0 0 0 -2.7038 18.1389 -3.3586 C 0 0 0 0 0 0 -3.9734 14.9322 -1.1630 S 0 0 0 0 0 0 -5.2004 15.0674 -0.3676 O 0 0 0 0 0 0 -2.6621 14.7878 -0.5138 O 0 0 0 0 0 0 -4.1895 13.5595 -2.1608 N 0 0 1 0 0 0 -3.0889 13.1517 -3.0271 C 0 0 0 0 0 0 -2.7331 11.6990 -2.7967 C 0 0 0 0 0 0 -3.1005 10.7125 -3.7336 C 0 0 0 0 0 0 -2.7735 9.3622 -3.5002 C 0 0 0 0 0 0 -2.0909 8.9818 -2.3242 C 0 0 0 0 0 0 -1.7163 9.9783 -1.3921 C 0 0 0 0 0 0 -2.0428 11.3286 -1.6250 C 0 0 0 0 0 0 -1.7394 7.5391 -2.1022 C 0 0 0 0 0 0 -1.5143 6.7825 -3.0445 O 0 0 0 0 0 0 -1.7523 7.1310 -0.8280 N 0 0 0 0 0 0 -1.4943 5.7601 -0.3919 C 0 0 0 0 0 0 0.0018 5.4025 -0.4362 C 0 0 0 0 0 0 0.2617 3.9879 0.0453 C 0 0 0 0 0 0 0.4982 2.9424 -0.8664 C 0 0 0 0 0 0 0.7262 1.6499 -0.3638 C 0 0 0 0 0 0 0.7066 1.4556 1.0276 C 0 0 0 0 0 0 0.4588 2.5625 1.8572 C 0 0 0 0 0 0 0.2373 3.8039 1.3808 N 0 0 0 0 0 0 -4.8929 20.8620 -4.1020 H 0 0 0 0 0 0 -4.9228 21.2442 -5.8182 H 0 0 0 0 0 0 -5.8880 19.9186 -5.2002 H 0 0 0 0 0 0 -1.5595 19.6996 -5.4607 H 0 0 0 0 0 0 -2.4524 21.0929 -6.0353 H 0 0 0 0 0 0 -2.3229 20.8042 -4.3126 H 0 0 0 0 0 0 -4.7726 18.3038 -6.8807 H 0 0 0 0 0 0 -3.7988 19.6169 -7.5113 H 0 0 0 0 0 0 -3.0222 18.1542 -6.9201 H 0 0 0 0 0 0 -5.7271 17.6252 -4.8771 H 0 0 0 0 0 0 -5.8219 15.8062 -3.1903 H 0 0 0 0 0 0 -1.9507 16.9478 -1.7107 H 0 0 0 0 0 0 -1.8211 18.7593 -3.3669 H 0 0 0 0 0 0 -4.4969 12.7811 -1.5809 H 0 0 0 0 0 0 -2.2066 13.7677 -2.8436 H 0 0 0 0 0 0 -3.3725 13.3176 -4.0670 H 0 0 0 0 0 0 -3.6321 10.9839 -4.6345 H 0 0 0 0 0 0 -3.0496 8.6099 -4.2265 H 0 0 0 0 0 0 -1.1669 9.7208 -0.4983 H 0 0 0 0 0 0 -1.7580 12.0846 -0.9050 H 0 0 0 0 0 0 -2.0050 7.8119 -0.1293 H 0 0 0 0 0 0 -2.0616 5.0626 -1.0112 H 0 0 0 0 0 0 -1.8684 5.6439 0.6259 H 0 0 0 0 0 0 0.5738 6.0920 0.1857 H 0 0 0 0 0 0 0.3889 5.5085 -1.4503 H 0 0 0 0 0 0 0.5033 3.1251 -1.9316 H 0 0 0 0 0 0 0.9118 0.8230 -1.0336 H 0 0 0 0 0 0 0.8775 0.4787 1.4541 H 0 0 0 0 0 0 0.4355 2.4485 2.9310 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 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 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 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 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 M END > ZINC03867793 > -53.1984 > 0.000100053 > 1 > 14_R_11_15_46 $$$$ ZINC03868772 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 6.9769 8.8164 2.2297 C 0 0 0 0 0 0 6.3140 9.1236 0.8809 C 0 0 0 0 0 0 4.9191 8.4985 0.7489 C 0 0 0 0 0 0 4.1892 8.9268 -0.8884 S 0 0 0 0 0 0 5.0522 8.3896 -1.9489 O 0 0 0 0 0 0 3.9877 10.3779 -0.7818 O 0 0 0 0 0 0 2.5827 8.1730 -0.9656 C 0 0 0 0 0 0 2.1367 6.8951 -0.4757 C 0 0 0 0 0 0 2.9222 5.7348 -0.1779 C 0 0 0 0 0 0 4.2614 5.5530 -0.5934 C 0 0 0 0 0 0 4.9642 4.3865 -0.2361 C 0 0 0 0 0 0 4.3281 3.3798 0.5120 C 0 0 0 0 0 0 2.9749 3.5243 0.8679 C 0 0 0 0 0 0 2.2661 4.6870 0.4992 C 0 0 0 0 0 0 0.8956 4.7782 0.7788 C 0 0 0 0 0 0 0.0764 5.8498 0.3680 C 0 0 0 0 0 0 0.7476 6.9031 -0.2757 N 0 0 0 0 0 0 0.2847 8.1076 -0.8211 C 0 0 0 0 0 0 1.3600 8.7798 -1.3859 C 0 0 0 0 0 0 1.2463 10.2227 -2.3922 S 0 0 0 0 0 0 2.5063 10.4004 -3.1199 O 0 0 0 0 0 0 0.0256 10.0934 -3.1968 O 0 0 0 0 0 0 1.0060 11.6388 -1.2565 C 0 0 0 0 0 0 0.8815 12.9367 -2.0636 C 0 0 0 0 0 0 0.5955 14.1600 -1.1845 C 0 0 0 0 0 0 -1.1496 8.4790 -0.6421 C 0 0 0 0 0 0 -1.7058 8.2034 0.4211 O 0 0 0 0 0 0 -1.8156 9.0744 -1.6419 N 0 0 0 0 0 0 -3.1334 9.4117 -1.5620 N 0 0 0 0 0 0 -3.6790 10.1341 -2.4792 C 0 0 0 0 0 0 -3.0041 10.6331 -3.6904 C 0 0 0 0 0 0 -2.7081 9.7061 -4.7141 C 0 0 0 0 0 0 -2.0654 10.1227 -5.8937 C 0 0 0 0 0 0 -1.7149 11.4736 -6.0614 C 0 0 0 0 0 0 -2.0094 12.4134 -5.0533 C 0 0 0 0 0 0 -2.6611 12.0040 -3.8584 C 0 0 0 0 0 0 -2.9348 12.9806 -2.8665 C 0 0 0 0 0 0 -2.5721 14.3271 -3.0618 C 0 0 0 0 0 0 -1.9266 14.7189 -4.2479 C 0 0 0 0 0 0 -1.6456 13.7632 -5.2410 C 0 0 0 0 0 0 7.9649 9.2748 2.2868 H 0 0 0 0 0 0 6.3858 9.2034 3.0601 H 0 0 0 0 0 0 7.1029 7.7431 2.3751 H 0 0 0 0 0 0 6.9493 8.7622 0.0705 H 0 0 0 0 0 0 6.2424 10.2042 0.7461 H 0 0 0 0 0 0 4.2447 8.8830 1.5116 H 0 0 0 0 0 0 4.9781 7.4247 0.8693 H 0 0 0 0 0 0 4.7809 6.2608 -1.2082 H 0 0 0 0 0 0 5.9908 4.2599 -0.5500 H 0 0 0 0 0 0 4.8676 2.4834 0.7829 H 0 0 0 0 0 0 2.4802 2.7264 1.4031 H 0 0 0 0 0 0 0.4155 3.9565 1.2904 H 0 0 0 0 0 0 -0.9908 5.8847 0.5342 H 0 0 0 0 0 0 0.1126 11.4505 -0.6648 H 0 0 0 0 0 0 1.8672 11.6807 -0.5911 H 0 0 0 0 0 0 1.7997 13.0965 -2.6314 H 0 0 0 0 0 0 0.0882 12.8279 -2.8040 H 0 0 0 0 0 0 0.5132 15.0601 -1.7946 H 0 0 0 0 0 0 -0.3414 14.0452 -0.6389 H 0 0 0 0 0 0 1.3939 14.3227 -0.4599 H 0 0 0 0 0 0 -1.3155 9.3871 -2.4792 H 0 0 0 0 0 0 -4.7237 10.4179 -2.3493 H 0 0 0 0 0 0 -2.9669 8.6640 -4.5923 H 0 0 0 0 0 0 -1.8315 9.4046 -6.6661 H 0 0 0 0 0 0 -1.2119 11.7830 -6.9660 H 0 0 0 0 0 0 -3.4207 12.7164 -1.9392 H 0 0 0 0 0 0 -2.7855 15.0598 -2.2969 H 0 0 0 0 0 0 -1.6445 15.7513 -4.3964 H 0 0 0 0 0 0 -1.1459 14.0709 -6.1481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 17 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 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 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 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 40 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 40 2 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC03868772 > -23.2614 > 8.80878e-05 > 1 $$$$ ZINC03883017 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -7.5436 5.4677 -0.3466 C 0 0 0 0 0 0 -7.5257 6.9837 -0.5847 C 0 0 0 0 0 0 -8.6284 7.7097 0.1769 C 0 0 0 0 0 0 -9.8065 8.0646 -0.5144 C 0 0 0 0 0 0 -10.8467 8.7426 0.1465 C 0 0 0 0 0 0 -10.7164 9.0667 1.5083 C 0 0 0 0 0 0 -9.5482 8.7137 2.2090 C 0 0 0 0 0 0 -8.4916 8.0383 1.5510 C 0 0 0 0 0 0 -7.3047 7.6290 2.2167 N 0 0 0 0 0 0 -6.7825 8.0037 3.3966 C 0 0 0 0 0 0 -7.2711 8.8426 4.1491 O 0 0 0 0 0 0 -5.4865 7.3031 3.7972 C 0 0 0 0 0 0 -4.4929 6.7292 2.3781 S 0 0 0 0 0 0 -3.6063 5.4580 3.1976 C 0 0 0 0 0 0 -3.3158 5.3347 4.4944 N 0 0 0 0 0 0 -2.6601 4.1293 4.6113 N 0 0 0 0 0 0 -2.6293 3.6140 3.3791 C 0 0 0 0 0 0 -3.1438 4.4426 2.4327 O 0 0 0 0 0 0 -2.0192 2.3092 2.9521 C 0 0 2 0 0 0 -1.8713 1.7176 3.8566 H 0 0 0 0 0 0 -0.6435 2.5141 2.2856 C 0 0 0 0 0 0 -0.0507 1.2493 1.7306 C 0 0 0 0 0 0 0.8220 0.4084 2.3737 C 0 0 0 0 0 0 1.1232 -0.6531 1.5359 N 0 0 0 0 0 0 1.7482 -1.4046 1.7885 H 0 0 0 0 0 0 0.4614 -0.5312 0.3321 C 0 0 0 0 0 0 -0.2875 0.6774 0.4306 C 0 0 0 0 0 0 -1.0736 1.0456 -0.6866 C 0 0 0 0 0 0 -1.1145 0.2436 -1.8458 C 0 0 0 0 0 0 -0.3641 -0.9463 -1.9139 C 0 0 0 0 0 0 0.4298 -1.3365 -0.8193 C 0 0 0 0 0 0 -2.9053 1.5086 2.0948 N 0 0 0 0 0 0 -4.2836 1.5602 2.0188 C 0 0 0 0 0 0 -5.0430 2.2053 2.7378 O 0 0 0 0 0 0 -4.6584 0.7644 0.9950 O 0 0 0 0 0 0 -6.0131 0.5760 0.5647 C 0 0 0 0 0 0 -6.6435 1.8968 0.0730 C 0 0 0 0 0 0 -5.8888 -0.3873 -0.6282 C 0 0 0 0 0 0 -6.8700 -0.0939 1.6595 C 0 0 0 0 0 0 -6.7502 4.9769 -0.9105 H 0 0 0 0 0 0 -7.4018 5.2217 0.7058 H 0 0 0 0 0 0 -8.4930 5.0341 -0.6623 H 0 0 0 0 0 0 -7.6379 7.1821 -1.6513 H 0 0 0 0 0 0 -6.5544 7.4004 -0.3152 H 0 0 0 0 0 0 -9.9187 7.8181 -1.5602 H 0 0 0 0 0 0 -11.7449 9.0123 -0.3899 H 0 0 0 0 0 0 -11.5143 9.5835 2.0213 H 0 0 0 0 0 0 -9.4910 8.9651 3.2571 H 0 0 0 0 0 0 -6.7202 6.9884 1.7016 H 0 0 0 0 0 0 -5.7659 6.4519 4.4191 H 0 0 0 0 0 0 -4.8815 7.9654 4.4172 H 0 0 0 0 0 0 0.0391 2.9693 3.0046 H 0 0 0 0 0 0 -0.7442 3.2437 1.4807 H 0 0 0 0 0 0 1.2514 0.4804 3.3647 H 0 0 0 0 0 0 -1.6506 1.9577 -0.6492 H 0 0 0 0 0 0 -1.7217 0.5443 -2.6886 H 0 0 0 0 0 0 -0.3967 -1.5567 -2.8060 H 0 0 0 0 0 0 1.0072 -2.2471 -0.8671 H 0 0 0 0 0 0 -2.4676 0.8959 1.4242 H 0 0 0 0 0 0 -6.0192 2.3776 -0.6806 H 0 0 0 0 0 0 -7.6234 1.7234 -0.3725 H 0 0 0 0 0 0 -6.7873 2.6096 0.8850 H 0 0 0 0 0 0 -5.4297 -1.3307 -0.3299 H 0 0 0 0 0 0 -6.8635 -0.6180 -1.0592 H 0 0 0 0 0 0 -5.2710 0.0385 -1.4198 H 0 0 0 0 0 0 -7.0166 0.5569 2.5217 H 0 0 0 0 0 0 -7.8609 -0.3486 1.2827 H 0 0 0 0 0 0 -6.4072 -1.0139 2.0176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 12 51 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 21 1 0 0 0 19 32 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 54 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 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC03883017 > 19_S_32_17_21_20 > -52.0413 > 5.92117e-05 > 1 > 19_S_32_17_21_20 $$$$ ZINC03889599 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -4.0520 4.1511 -2.0276 C 0 0 0 0 0 0 -4.4047 2.7007 -1.6948 C 0 0 0 0 0 0 -3.3552 2.1641 -0.9044 O 0 0 0 0 0 0 -3.4744 0.8833 -0.4026 C 0 0 0 0 0 0 -4.5374 0.0113 -0.7553 C 0 0 0 0 0 0 -4.6055 -1.3053 -0.2523 C 0 0 0 0 0 0 -3.6045 -1.7520 0.6386 C 0 0 0 0 0 0 -2.5468 -0.8984 0.9968 C 0 0 0 0 0 0 -2.4689 0.4142 0.4809 C 0 0 0 0 0 0 -1.3309 1.2978 0.9058 C 0 0 0 0 0 0 -1.5149 2.4241 1.3650 O 0 0 0 0 0 0 -0.1159 0.7546 0.7504 N 0 0 0 0 0 0 1.0518 1.5397 0.8707 N 0 0 0 0 0 0 1.5925 2.1108 2.0204 C 0 0 0 0 0 0 2.5815 2.8738 1.6895 N 0 0 0 0 0 0 2.7152 2.8044 0.3121 C 0 0 0 0 0 0 3.6074 3.4508 -0.4703 C 0 0 0 0 0 0 4.7081 4.3621 -0.0908 C 0 0 0 0 0 0 5.2730 5.1722 -1.0989 C 0 0 0 0 0 0 6.3110 6.0789 -0.8083 C 0 0 0 0 0 0 6.8084 6.1982 0.5116 C 0 0 0 0 0 0 6.2430 5.3947 1.5190 C 0 0 0 0 0 0 5.2046 4.4897 1.2265 C 0 0 0 0 0 0 7.8192 7.0553 0.8879 O 0 0 0 0 0 0 8.4006 7.8824 -0.1089 C 0 0 0 0 0 0 1.7061 1.9236 -0.2211 C 0 0 0 0 0 0 1.4783 1.5702 -1.3790 O 0 0 0 0 0 0 1.1300 1.9135 3.4284 C 0 0 0 0 0 0 0.6307 0.6645 3.8627 C 0 0 0 0 0 0 0.2089 0.4944 5.1963 C 0 0 0 0 0 0 0.2917 1.5676 6.1042 C 0 0 0 0 0 0 0.8009 2.8103 5.6808 C 0 0 0 0 0 0 1.2228 2.9818 4.3477 C 0 0 0 0 0 0 -5.7155 -2.1037 -0.6471 N 0 0 0 0 0 0 -5.8441 -3.4416 -0.6309 C 0 0 0 0 0 0 -4.9704 -4.2265 -0.2728 O 0 0 0 0 0 0 -7.1789 -3.9862 -1.1204 C 0 0 0 0 0 0 -4.8291 4.6155 -2.6343 H 0 0 0 0 0 0 -3.9370 4.7408 -1.1176 H 0 0 0 0 0 0 -3.1140 4.2065 -2.5805 H 0 0 0 0 0 0 -4.5171 2.1299 -2.6177 H 0 0 0 0 0 0 -5.3494 2.6684 -1.1499 H 0 0 0 0 0 0 -5.3110 0.3379 -1.4318 H 0 0 0 0 0 0 -3.6344 -2.7419 1.0701 H 0 0 0 0 0 0 -1.8010 -1.2566 1.6914 H 0 0 0 0 0 0 0.0476 -0.0727 0.1982 H 0 0 0 0 0 0 3.5354 3.2617 -1.5332 H 0 0 0 0 0 0 4.9075 5.1056 -2.1133 H 0 0 0 0 0 0 6.7065 6.6729 -1.6172 H 0 0 0 0 0 0 6.6115 5.4739 2.5310 H 0 0 0 0 0 0 4.8122 3.8914 2.0327 H 0 0 0 0 0 0 8.8685 7.2893 -0.8958 H 0 0 0 0 0 0 7.6623 8.5529 -0.5508 H 0 0 0 0 0 0 9.1766 8.4996 0.3437 H 0 0 0 0 0 0 0.5742 -0.1714 3.1824 H 0 0 0 0 0 0 -0.1760 -0.4602 5.5251 H 0 0 0 0 0 0 -0.0327 1.4375 7.1268 H 0 0 0 0 0 0 0.8674 3.6337 6.3774 H 0 0 0 0 0 0 1.6120 3.9389 4.0283 H 0 0 0 0 0 0 -6.4965 -1.6022 -1.0376 H 0 0 0 0 0 0 -7.9991 -3.5880 -0.5232 H 0 0 0 0 0 0 -7.3403 -3.7233 -2.1656 H 0 0 0 0 0 0 -7.1971 -5.0735 -1.0379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 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 46 1 0 0 0 13 26 1 0 0 0 13 14 1 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 16 26 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 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 24 25 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 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 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC03889599 > 18.9426 > 7.11895e-05 > 1 $$$$ ZINC03889600 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -9.1734 2.9670 -1.2779 C 0 0 0 0 0 0 -7.6485 3.0551 -1.2025 C 0 0 0 0 0 0 -7.1278 1.7386 -1.2998 O 0 0 0 0 0 0 -5.7599 1.5502 -1.3027 C 0 0 0 0 0 0 -4.8327 2.6100 -1.1237 C 0 0 0 0 0 0 -3.4421 2.3727 -1.0942 C 0 0 0 0 0 0 -2.9672 1.0540 -1.2702 C 0 0 0 0 0 0 -3.8744 -0.0045 -1.4500 C 0 0 0 0 0 0 -5.2671 0.2301 -1.4637 C 0 0 0 0 0 0 -6.1993 -0.9284 -1.6755 C 0 0 0 0 0 0 -7.0643 -0.9187 -2.5502 O 0 0 0 0 0 0 -6.0015 -1.9605 -0.8440 N 0 0 0 0 0 0 -6.9580 -2.9942 -0.7300 N 0 0 0 0 0 0 -7.2959 -3.9610 -1.6727 C 0 0 0 0 0 0 -8.3292 -4.6153 -1.2562 N 0 0 0 0 0 0 -8.6760 -4.1026 -0.0176 C 0 0 0 0 0 0 -9.7388 -4.5524 0.6860 C 0 0 0 0 0 0 -10.2175 -4.1774 2.0287 C 0 0 0 0 0 0 -9.3483 -3.9904 3.1249 C 0 0 0 0 0 0 -9.8517 -3.6317 4.3905 C 0 0 0 0 0 0 -11.2436 -3.4579 4.5859 C 0 0 0 0 0 0 -12.1084 -3.6543 3.4923 C 0 0 0 0 0 0 -11.6029 -4.0110 2.2276 C 0 0 0 0 0 0 -11.8228 -3.1084 5.7860 O 0 0 0 0 0 0 -10.9691 -2.8699 6.8952 C 0 0 0 0 0 0 -7.7685 -3.0267 0.3241 C 0 0 0 0 0 0 -7.6946 -2.2907 1.3084 O 0 0 0 0 0 0 -6.6115 -4.2267 -2.9755 C 0 0 0 0 0 0 -5.2106 -4.0884 -3.1023 C 0 0 0 0 0 0 -4.5805 -4.3522 -4.3346 C 0 0 0 0 0 0 -5.3450 -4.7632 -5.4434 C 0 0 0 0 0 0 -6.7394 -4.9156 -5.3196 C 0 0 0 0 0 0 -7.3706 -4.6520 -4.0880 C 0 0 0 0 0 0 -2.5864 3.4972 -0.9257 N 0 0 0 0 0 0 -1.3103 3.5342 -0.5049 C 0 0 0 0 0 0 -0.6551 2.5537 -0.1630 O 0 0 0 0 0 0 -0.6721 4.9150 -0.4410 C 0 0 0 0 0 0 -9.4899 2.5139 -2.2178 H 0 0 0 0 0 0 -9.5685 2.3571 -0.4652 H 0 0 0 0 0 0 -9.6283 3.9550 -1.2098 H 0 0 0 0 0 0 -7.3543 3.5131 -0.2570 H 0 0 0 0 0 0 -7.2755 3.6751 -2.0191 H 0 0 0 0 0 0 -5.1786 3.6229 -0.9923 H 0 0 0 0 0 0 -1.9100 0.8324 -1.2837 H 0 0 0 0 0 0 -3.4882 -1.0026 -1.5974 H 0 0 0 0 0 0 -5.4446 -1.8809 -0.0075 H 0 0 0 0 0 0 -10.3013 -5.3566 0.2342 H 0 0 0 0 0 0 -8.2838 -4.1256 3.0066 H 0 0 0 0 0 0 -9.1458 -3.4961 5.1947 H 0 0 0 0 0 0 -13.1722 -3.5260 3.6269 H 0 0 0 0 0 0 -12.2886 -4.1502 1.4045 H 0 0 0 0 0 0 -10.2757 -2.0517 6.6960 H 0 0 0 0 0 0 -11.5716 -2.5882 7.7587 H 0 0 0 0 0 0 -10.4061 -3.7647 7.1640 H 0 0 0 0 0 0 -4.6096 -3.7868 -2.2579 H 0 0 0 0 0 0 -3.5098 -4.2418 -4.4302 H 0 0 0 0 0 0 -4.8620 -4.9645 -6.3890 H 0 0 0 0 0 0 -7.3266 -5.2332 -6.1693 H 0 0 0 0 0 0 -8.4418 -4.7695 -3.9997 H 0 0 0 0 0 0 -3.0072 4.3953 -1.0996 H 0 0 0 0 0 0 0.3678 4.8369 -0.1221 H 0 0 0 0 0 0 -0.6906 5.3929 -1.4204 H 0 0 0 0 0 0 -1.1986 5.5481 0.2730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 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 46 1 0 0 0 13 26 1 0 0 0 13 14 1 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 16 26 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 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 24 25 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 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 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC03889600 > 23.196 > 8.34749e-05 > 1 $$$$ ZINC03889675 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 2.6104 3.6609 1.4780 C 0 0 0 0 0 0 1.8039 4.3819 0.4121 C 0 0 0 0 0 0 0.9910 3.7739 -0.3861 N 0 0 0 0 0 0 0.8040 2.4338 -0.3066 N 0 0 0 0 0 0 -0.0735 1.7445 -1.0502 C 0 0 0 0 0 0 -0.8202 2.2604 -1.8802 O 0 0 0 0 0 0 -0.0807 0.2646 -0.7712 C 0 0 0 0 0 0 1.1483 -0.4347 -0.8267 C 0 0 0 0 0 0 1.2093 -1.8162 -0.5672 C 0 0 0 0 0 0 0.0356 -2.5189 -0.2472 C 0 0 0 0 0 0 -1.1945 -1.8397 -0.1925 C 0 0 0 0 0 0 -1.2721 -0.4539 -0.4592 C 0 0 0 0 0 0 -2.4835 0.1347 -0.3465 N 0 0 0 0 0 0 -2.9712 0.5413 0.9712 C 0 0 0 0 0 0 -1.9400 1.1636 1.9028 C 0 0 0 0 0 0 -1.1588 0.3526 2.7537 C 0 0 0 0 0 0 -0.2039 0.9372 3.6085 C 0 0 0 0 0 0 -0.0288 2.3345 3.6185 C 0 0 0 0 0 0 -0.8041 3.1464 2.7684 C 0 0 0 0 0 0 -1.7558 2.5619 1.9108 C 0 0 0 0 0 0 -3.6006 0.2722 -1.6727 S 0 0 0 0 0 0 -4.2808 1.5664 -1.5331 O 0 0 0 0 0 0 -2.8739 -0.0995 -2.8930 O 0 0 0 0 0 0 -4.8039 -1.0447 -1.3193 C 0 0 0 0 0 0 1.9465 5.8560 0.2745 C 0 0 0 0 0 0 2.8081 6.5908 1.1237 C 0 0 0 0 0 0 2.9410 7.9871 0.9947 C 0 0 0 0 0 0 2.2167 8.6890 0.0030 C 0 0 0 0 0 0 1.3499 7.9657 -0.8404 C 0 0 0 0 0 0 1.2183 6.5703 -0.7085 C 0 0 0 0 0 0 2.2824 10.0972 -0.1881 N 0 0 0 0 0 0 3.1614 10.9901 0.2989 C 0 0 0 0 0 0 4.1146 10.7201 1.0239 O 0 0 0 0 0 0 2.9305 12.4372 -0.1143 C 0 0 0 0 0 0 3.6774 3.8108 1.3118 H 0 0 0 0 0 0 2.3657 4.0519 2.4656 H 0 0 0 0 0 0 2.4481 2.5860 1.5224 H 0 0 0 0 0 0 1.3221 1.9497 0.4075 H 0 0 0 0 0 0 2.0560 0.0908 -1.0875 H 0 0 0 0 0 0 2.1549 -2.3369 -0.6211 H 0 0 0 0 0 0 0.0771 -3.5801 -0.0494 H 0 0 0 0 0 0 -2.0878 -2.3928 0.0555 H 0 0 0 0 0 0 -3.7923 1.2503 0.8618 H 0 0 0 0 0 0 -3.4043 -0.3320 1.4584 H 0 0 0 0 0 0 -1.2854 -0.7204 2.7463 H 0 0 0 0 0 0 0.3915 0.3131 4.2591 H 0 0 0 0 0 0 0.7000 2.7842 4.2773 H 0 0 0 0 0 0 -0.6659 4.2182 2.7640 H 0 0 0 0 0 0 -2.3341 3.1881 1.2447 H 0 0 0 0 0 0 -5.2975 -0.8426 -0.3733 H 0 0 0 0 0 0 -5.5361 -1.0433 -2.1243 H 0 0 0 0 0 0 -4.2835 -1.9986 -1.3014 H 0 0 0 0 0 0 3.3852 6.1030 1.8937 H 0 0 0 0 0 0 3.6045 8.4958 1.6772 H 0 0 0 0 0 0 0.7765 8.4698 -1.6045 H 0 0 0 0 0 0 0.5450 6.0530 -1.3783 H 0 0 0 0 0 0 1.5872 10.4794 -0.8084 H 0 0 0 0 0 0 1.9453 12.7759 0.2058 H 0 0 0 0 0 0 3.6773 13.0860 0.3447 H 0 0 0 0 0 0 3.0084 12.5441 -1.1962 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 2 0 0 0 2 25 1 0 0 0 3 4 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 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 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 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 47 1 0 0 0 19 20 1 0 0 0 19 48 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 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC03889675 > -15.4697 > 6.57559e-05 > 1 $$$$ ZINC03889740 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 2.5999 10.0271 6.0318 C 0 0 0 0 0 0 2.5793 9.6047 4.5772 C 0 0 0 0 0 0 3.7150 9.7951 3.7676 C 0 0 0 0 0 0 3.6929 9.3927 2.4201 C 0 0 0 0 0 0 2.5369 8.8016 1.8688 C 0 0 0 0 0 0 1.3853 8.6158 2.6736 C 0 0 0 0 0 0 1.4225 9.0117 4.0329 C 0 0 0 0 0 0 0.2520 7.9951 2.0792 N 0 0 0 0 0 0 -1.0429 8.0069 2.4396 C 0 0 0 0 0 0 -1.4606 8.5858 3.4440 O 0 0 0 0 0 0 -1.9687 7.2401 1.5573 C 0 0 0 0 0 0 -1.6677 6.7276 0.2545 C 0 0 0 0 0 0 -2.7892 6.0658 -0.3047 C 0 0 0 0 0 0 -2.8266 5.4712 -1.5311 N 0 0 0 0 0 0 -1.6575 5.5486 -2.2088 C 0 0 0 0 0 0 -1.5694 4.9590 -3.4868 C 0 0 0 0 0 0 -0.3790 5.0096 -4.2342 C 0 0 0 0 0 0 0.7485 5.6588 -3.7047 C 0 0 0 0 0 0 0.6788 6.2516 -2.4309 C 0 0 0 0 0 0 -0.5060 6.2094 -1.6659 C 0 0 0 0 0 0 -0.5174 6.7952 -0.4385 N 0 0 0 0 0 0 -3.7922 6.1526 0.6589 N 0 0 0 0 0 0 -3.2818 6.8687 1.7465 C 0 0 0 0 0 0 -4.0528 7.1281 2.8777 N 0 0 0 0 0 0 -5.1047 5.6839 0.6871 N 0 0 0 0 0 0 -5.3700 4.4571 0.4750 C 0 0 0 0 0 0 -4.4370 3.3064 0.3750 C 0 0 0 0 0 0 -4.6531 2.3214 -0.6113 C 0 0 0 0 0 0 -3.7774 1.2243 -0.7338 C 0 0 0 0 0 0 -2.6721 1.0834 0.1351 C 0 0 0 0 0 0 -2.4668 2.0604 1.1380 C 0 0 0 0 0 0 -3.3440 3.1559 1.2583 C 0 0 0 0 0 0 -1.7587 -0.0851 -0.0282 C 0 0 0 0 0 0 -1.9114 -0.9525 -0.8901 O 0 0 0 0 0 0 -0.7502 -0.0946 0.8620 O 0 0 0 0 0 0 0.1963 -1.1479 0.8249 C 0 0 0 0 0 0 2.5481 8.3768 0.4099 C 0 0 0 0 0 0 1.6178 10.3841 6.3439 H 0 0 0 0 0 0 2.8757 9.1833 6.6645 H 0 0 0 0 0 0 3.3173 10.8313 6.1970 H 0 0 0 0 0 0 4.6077 10.2463 4.1763 H 0 0 0 0 0 0 4.5731 9.5419 1.8120 H 0 0 0 0 0 0 0.5720 8.8606 4.6802 H 0 0 0 0 0 0 0.4105 7.5419 1.1881 H 0 0 0 0 0 0 -2.4344 4.4588 -3.8971 H 0 0 0 0 0 0 -0.3345 4.5510 -5.2116 H 0 0 0 0 0 0 1.6663 5.7030 -4.2735 H 0 0 0 0 0 0 1.5506 6.7485 -2.0330 H 0 0 0 0 0 0 -5.0398 6.9139 2.9035 H 0 0 0 0 0 0 -3.7156 7.7253 3.6246 H 0 0 0 0 0 0 -6.4217 4.1853 0.3533 H 0 0 0 0 0 0 -5.4850 2.4129 -1.2950 H 0 0 0 0 0 0 -3.9555 0.4889 -1.5063 H 0 0 0 0 0 0 -1.6367 1.9832 1.8255 H 0 0 0 0 0 0 -3.1725 3.8869 2.0363 H 0 0 0 0 0 0 0.7112 -1.1738 -0.1364 H 0 0 0 0 0 0 0.9415 -1.0060 1.6074 H 0 0 0 0 0 0 -0.2886 -2.1117 0.9860 H 0 0 0 0 0 0 1.7382 8.8622 -0.1360 H 0 0 0 0 0 0 3.4857 8.6456 -0.0769 H 0 0 0 0 0 0 2.4251 7.2966 0.3289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 2 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 13 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 45 1 0 0 0 17 18 1 0 0 0 17 46 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 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 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 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03889740 > 69.1483 > 7.09446e-05 > 1 $$$$ ZINC03889754 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 5.0950 6.5295 7.0290 C 0 0 0 0 0 0 5.2202 5.6079 5.8069 C 0 0 0 0 0 0 5.6600 4.1982 6.2119 C 0 0 0 0 0 0 3.9628 5.4718 5.1600 O 0 0 0 0 0 0 3.6201 6.5460 4.2970 C 0 0 0 0 0 0 2.2627 6.2324 3.6588 C 0 0 0 0 0 0 1.7937 7.3375 2.7018 C 0 0 0 0 0 0 0.5049 7.0050 2.1118 N 0 0 0 0 0 0 -0.1563 7.7842 1.2471 C 0 0 0 0 0 0 0.2922 8.8721 0.8891 O 0 0 0 0 0 0 -1.4317 7.2284 0.7350 C 0 0 0 0 0 0 -1.9303 7.3715 -0.5959 C 0 0 0 0 0 0 -3.1714 6.7039 -0.7466 C 0 0 0 0 0 0 -3.9009 6.6324 -1.8961 N 0 0 0 0 0 0 -3.3315 7.2858 -2.9377 C 0 0 0 0 0 0 -3.9930 7.2937 -4.1834 C 0 0 0 0 0 0 -3.4446 7.9535 -5.2982 C 0 0 0 0 0 0 -2.2138 8.6201 -5.1773 C 0 0 0 0 0 0 -1.5400 8.6221 -3.9425 C 0 0 0 0 0 0 -2.0747 7.9663 -2.8142 C 0 0 0 0 0 0 -1.3809 7.9979 -1.6470 N 0 0 0 0 0 0 -3.4399 6.1319 0.4922 N 0 0 0 0 0 0 -2.4069 6.4906 1.3686 C 0 0 0 0 0 0 -2.4179 6.1120 2.7154 N 0 0 0 0 0 0 -4.5059 5.3488 0.9255 N 0 0 0 0 0 0 -4.4052 4.0799 0.9553 C 0 0 0 0 0 0 -3.2643 3.2339 0.5267 C 0 0 0 0 0 0 -2.6885 3.3530 -0.7572 C 0 0 0 0 0 0 -1.6000 2.5425 -1.1339 C 0 0 0 0 0 0 -1.0693 1.5877 -0.2381 C 0 0 0 0 0 0 -1.6582 1.4560 1.0422 C 0 0 0 0 0 0 -2.7474 2.2685 1.4160 C 0 0 0 0 0 0 0.0885 0.7491 -0.6666 C 0 0 0 0 0 0 0.6134 0.8303 -1.7781 O 0 0 0 0 0 0 0.5013 -0.1057 0.2869 O 0 0 0 0 0 0 1.5974 -0.9627 0.0198 C 0 0 0 0 0 0 4.8322 7.5477 6.7448 H 0 0 0 0 0 0 4.3298 6.1675 7.7161 H 0 0 0 0 0 0 6.0364 6.5810 7.5764 H 0 0 0 0 0 0 5.9616 6.0097 5.1135 H 0 0 0 0 0 0 5.7433 3.5523 5.3376 H 0 0 0 0 0 0 6.6312 4.2133 6.7068 H 0 0 0 0 0 0 4.9419 3.7415 6.8935 H 0 0 0 0 0 0 4.3794 6.6628 3.5222 H 0 0 0 0 0 0 3.5629 7.4842 4.8494 H 0 0 0 0 0 0 1.5243 6.0891 4.4486 H 0 0 0 0 0 0 2.3335 5.2849 3.1229 H 0 0 0 0 0 0 2.5245 7.4824 1.9039 H 0 0 0 0 0 0 1.7113 8.2881 3.2322 H 0 0 0 0 0 0 0.0667 6.1249 2.3449 H 0 0 0 0 0 0 -4.9398 6.7833 -4.2806 H 0 0 0 0 0 0 -3.9693 7.9476 -6.2427 H 0 0 0 0 0 0 -1.7849 9.1304 -6.0276 H 0 0 0 0 0 0 -0.5943 9.1363 -3.8521 H 0 0 0 0 0 0 -3.2970 5.7448 3.0562 H 0 0 0 0 0 0 -1.8966 6.6198 3.4165 H 0 0 0 0 0 0 -5.2453 3.5165 1.3693 H 0 0 0 0 0 0 -3.0843 4.0649 -1.4670 H 0 0 0 0 0 0 -1.1727 2.6579 -2.1208 H 0 0 0 0 0 0 -1.2805 0.7342 1.7522 H 0 0 0 0 0 0 -3.1761 2.1565 2.4017 H 0 0 0 0 0 0 2.4953 -0.3859 -0.2062 H 0 0 0 0 0 0 1.8026 -1.5865 0.8896 H 0 0 0 0 0 0 1.3820 -1.6167 -0.8263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 2 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 13 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 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC03889754 > 66.6408 > 8.33485e-05 > 1 $$$$ ZINC03889853 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -1.8850 0.2916 -1.3928 C 0 0 0 0 0 0 -0.4457 0.7637 -1.6049 C 0 0 0 0 0 0 -0.0351 1.4778 -0.4483 O 0 0 0 0 0 0 1.2375 2.0047 -0.4210 C 0 0 0 0 0 0 2.1798 1.8754 -1.4699 C 0 0 0 0 0 0 3.4607 2.4488 -1.3525 C 0 0 0 0 0 0 3.8275 3.1657 -0.1944 C 0 0 0 0 0 0 2.8887 3.2883 0.8572 C 0 0 0 0 0 0 1.6092 2.7136 0.7369 C 0 0 0 0 0 0 5.1448 3.7006 -0.1557 N 0 0 0 0 0 0 5.6979 4.5772 0.7030 C 0 0 0 0 0 0 5.1079 5.1111 1.6383 O 0 0 0 0 0 0 7.1580 4.9417 0.4479 C 0 0 0 0 0 0 8.2083 3.5107 0.0408 S 0 0 0 0 0 0 9.8126 4.2656 -0.2606 C 0 0 0 0 0 0 10.9398 3.3188 -0.6341 C 0 0 2 0 0 0 12.3430 3.9232 -0.4087 C 0 0 1 0 0 0 12.9795 3.5670 -1.2216 H 0 0 0 0 0 0 12.3506 5.4448 -0.4724 C 0 0 0 0 0 0 11.1943 6.1575 -0.3739 C 0 0 0 0 0 0 9.9645 5.5256 -0.1508 N 0 0 0 0 0 0 11.0988 7.6733 -0.4814 C 0 0 0 0 0 0 13.6472 6.0756 -0.7008 C 0 0 0 0 0 0 14.3770 5.7947 -1.6485 O 0 0 0 0 0 0 13.9797 6.9263 0.2875 N 0 0 0 0 0 0 15.1405 7.7333 0.4283 C 0 0 0 0 0 0 15.4373 8.2194 1.7200 C 0 0 0 0 0 0 16.5601 9.0422 1.9340 C 0 0 0 0 0 0 17.3926 9.3937 0.8552 C 0 0 0 0 0 0 17.0981 8.9240 -0.4384 C 0 0 0 0 0 0 15.9759 8.1008 -0.6545 C 0 0 0 0 0 0 12.9508 3.4119 0.8862 C 0 0 0 0 0 0 12.4016 3.7678 2.1336 C 0 0 0 0 0 0 13.0038 3.2703 3.3032 C 0 0 0 0 0 0 14.0858 2.4712 3.2882 N 0 0 0 0 0 0 14.6134 2.1345 2.0961 C 0 0 0 0 0 0 14.0807 2.5749 0.8715 C 0 0 0 0 0 0 10.7530 2.8868 -2.0267 C 0 0 0 0 0 0 10.6057 2.5429 -3.1217 N 0 0 0 0 0 0 -2.5531 1.1384 -1.2343 H 0 0 0 0 0 0 -2.2462 -0.2642 -2.2581 H 0 0 0 0 0 0 -1.9570 -0.3592 -0.5211 H 0 0 0 0 0 0 -0.3962 1.4049 -2.4863 H 0 0 0 0 0 0 0.2023 -0.0985 -1.7703 H 0 0 0 0 0 0 1.9449 1.3398 -2.3765 H 0 0 0 0 0 0 4.1575 2.3329 -2.1696 H 0 0 0 0 0 0 3.1214 3.8115 1.7718 H 0 0 0 0 0 0 0.9016 2.8165 1.5464 H 0 0 0 0 0 0 5.7608 3.3862 -0.8887 H 0 0 0 0 0 0 7.1961 5.6663 -0.3659 H 0 0 0 0 0 0 7.5610 5.4362 1.3328 H 0 0 0 0 0 0 10.8398 2.4055 -0.0472 H 0 0 0 0 0 0 10.0686 7.9901 -0.6509 H 0 0 0 0 0 0 11.4432 8.1513 0.4357 H 0 0 0 0 0 0 11.6920 8.0505 -1.3156 H 0 0 0 0 0 0 13.3278 6.9639 1.0541 H 0 0 0 0 0 0 14.8127 7.9599 2.5622 H 0 0 0 0 0 0 16.7838 9.4035 2.9273 H 0 0 0 0 0 0 18.2548 10.0244 1.0185 H 0 0 0 0 0 0 17.7323 9.1958 -1.2697 H 0 0 0 0 0 0 15.7733 7.7688 -1.6620 H 0 0 0 0 0 0 11.5359 4.4098 2.2113 H 0 0 0 0 0 0 12.6065 3.5237 4.2751 H 0 0 0 0 0 0 15.4838 1.4954 2.1179 H 0 0 0 0 0 0 14.5527 2.2767 -0.0542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 32 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 39 3 0 0 0 M END > ZINC03889853 > 17_R_19_32_16_18 > -32.6483 > 5.37551e-05 > 1 > 16_R_15_38_17_52 > 17_R_19_32_16_18 $$$$ ZINC03889938 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.0949 13.8525 -3.7695 C 0 0 0 0 0 0 1.3359 12.8146 -2.6661 C 0 0 0 0 0 0 0.2701 12.8221 -1.7282 O 0 0 0 0 0 0 -0.8055 12.0317 -1.9121 C 0 0 0 0 0 0 -0.9955 11.3186 -2.9018 O 0 0 0 0 0 0 -1.8435 12.1518 -0.7704 C 0 0 1 0 0 0 -1.7480 13.1890 -0.4531 H 0 0 0 0 0 0 -3.2827 11.9475 -1.3156 C 0 0 1 0 0 0 -3.3308 12.4198 -2.2982 H 0 0 0 0 0 0 -3.5727 10.4459 -1.5780 C 0 0 1 0 0 0 -2.8118 9.4784 -0.6708 C 0 0 0 0 0 0 -1.9095 9.8136 0.1689 N 0 0 0 0 0 0 -1.5904 11.2071 0.4672 C 0 0 2 0 0 0 -2.3613 11.6850 1.7132 C 0 0 0 0 0 0 -2.1656 13.0091 2.1740 C 0 0 0 0 0 0 -2.8373 13.4881 3.3151 C 0 0 0 0 0 0 -3.7065 12.6422 4.0265 C 0 0 0 0 0 0 -3.8939 11.3151 3.6002 C 0 0 0 0 0 0 -3.2221 10.8376 2.4580 C 0 0 0 0 0 0 -0.2327 11.2612 0.8244 O 0 0 0 0 0 0 -3.1761 7.7284 -0.8990 S 0 0 0 0 0 0 -2.0682 6.9173 0.3039 C 0 0 0 0 0 0 -2.1991 5.3957 0.3806 C 0 0 0 0 0 0 -1.7321 4.8132 1.3558 O 0 0 0 0 0 0 -2.8328 4.7839 -0.6367 N 0 0 0 0 0 0 -3.0988 3.4016 -0.8364 C 0 0 0 0 0 0 -4.1323 3.0676 -1.7354 C 0 0 0 0 0 0 -4.4384 1.7198 -1.9975 C 0 0 0 0 0 0 -3.7085 0.6922 -1.3714 C 0 0 0 0 0 0 -2.6573 1.0067 -0.4755 C 0 0 0 0 0 0 -2.3615 2.3614 -0.2197 C 0 0 0 0 0 0 -1.8854 0.0664 0.1719 O 0 0 0 0 0 0 -2.1774 -1.3063 -0.0429 C 0 0 0 0 0 0 -4.9945 10.0853 -1.7180 C 0 0 0 0 0 0 -6.1109 9.7978 -1.8320 N 0 0 0 0 0 0 -4.3104 12.6920 -0.5106 C 0 0 0 0 0 0 -5.3654 12.3500 0.2942 C 0 0 0 0 0 0 -5.9173 13.5662 0.7813 C 0 0 0 0 0 0 -5.1594 14.5654 0.2441 C 0 0 0 0 0 0 -4.1769 14.0485 -0.5407 O 0 0 0 0 0 0 0.1935 13.6221 -4.3380 H 0 0 0 0 0 0 0.9836 14.8523 -3.3497 H 0 0 0 0 0 0 1.9311 13.8739 -4.4682 H 0 0 0 0 0 0 2.2560 13.0558 -2.1337 H 0 0 0 0 0 0 1.4769 11.8201 -3.0929 H 0 0 0 0 0 0 -3.1882 10.2321 -2.5745 H 0 0 0 0 0 0 -1.4931 13.6711 1.6481 H 0 0 0 0 0 0 -2.6837 14.5053 3.6453 H 0 0 0 0 0 0 -4.2229 13.0079 4.9022 H 0 0 0 0 0 0 -4.5524 10.6598 4.1521 H 0 0 0 0 0 0 -3.3824 9.8096 2.1710 H 0 0 0 0 0 0 -0.2015 11.2041 1.7682 H 0 0 0 0 0 0 -2.2643 7.3258 1.2959 H 0 0 0 0 0 0 -1.0339 7.1621 0.0602 H 0 0 0 0 0 0 -3.2269 5.4119 -1.3201 H 0 0 0 0 0 0 -4.7057 3.8406 -2.2265 H 0 0 0 0 0 0 -5.2365 1.4721 -2.6820 H 0 0 0 0 0 0 -3.9718 -0.3294 -1.5982 H 0 0 0 0 0 0 -1.5485 2.5787 0.4566 H 0 0 0 0 0 0 -1.4927 -1.9156 0.5469 H 0 0 0 0 0 0 -3.1923 -1.5522 0.2724 H 0 0 0 0 0 0 -2.0457 -1.5826 -1.0898 H 0 0 0 0 0 0 -5.7043 11.3505 0.5254 H 0 0 0 0 0 0 -6.7590 13.6925 1.4468 H 0 0 0 0 0 0 -5.1776 15.6435 0.3155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 36 1 0 0 0 10 34 1 0 0 0 10 46 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 14 1 0 0 0 13 20 1 0 0 0 14 19 2 0 0 0 14 15 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 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 3 0 0 0 36 40 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 M END > ZINC03889938 > 6_S_4_13_8_7 > 8_S_36_10_6_9 > 10_R_11_34_8_46 > 13_R_20_12_14_6 > 2.38843 > 0.000120151 > 1 > 6_S_4_13_8_7 > 8_S_36_10_6_9 > 10_R_11_34_8_46 > 13_R_20_12_14_6 $$$$ ZINC03890186 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.1773 -5.1081 0.5711 C 0 0 0 0 0 0 0.0919 -4.2077 1.0844 C 0 0 0 0 0 0 -0.8463 -4.6653 1.8235 N 0 0 0 0 0 0 -1.6831 -3.6478 2.1251 N 0 0 0 0 0 0 -1.2567 -2.4799 1.6002 C 0 0 0 0 0 0 -1.7639 -1.3742 1.7832 O 0 0 0 0 0 0 -0.0601 -2.8005 0.8443 C 0 0 0 0 0 0 0.7833 -2.0286 0.1203 C 0 0 0 0 0 0 0.6733 -0.6019 -0.2306 C 0 0 0 0 0 0 -0.5510 -0.0012 -0.5836 C 0 0 0 0 0 0 -0.6097 1.3656 -0.9085 C 0 0 0 0 0 0 0.5613 2.1618 -0.8892 C 0 0 0 0 0 0 1.7958 1.5688 -0.5404 C 0 0 0 0 0 0 1.8394 0.1895 -0.2147 C 0 0 0 0 0 0 2.9054 2.3899 -0.5399 O 0 0 0 0 0 0 4.1537 1.8429 -0.1448 C 0 0 0 0 0 0 0.5774 3.5067 -1.1967 O 0 0 0 0 0 0 -0.6510 4.1470 -1.5082 C 0 0 0 0 0 0 -0.3700 5.6296 -1.7743 C 0 0 0 0 0 0 -1.6307 6.3992 -2.1223 C 0 0 0 0 0 0 -2.0309 6.5333 -3.4685 C 0 0 0 0 0 0 -3.2044 7.2429 -3.7900 C 0 0 0 0 0 0 -3.9818 7.8201 -2.7674 C 0 0 0 0 0 0 -3.5853 7.6875 -1.4226 C 0 0 0 0 0 0 -2.4120 6.9782 -1.1001 C 0 0 0 0 0 0 -2.8411 -3.8206 2.9450 C 0 0 0 0 0 0 -4.0224 -3.0613 2.7466 C 0 0 0 0 0 0 -5.1552 -3.2718 3.5586 C 0 0 0 0 0 0 -5.1162 -4.2516 4.5677 C 0 0 0 0 0 0 -3.9571 -5.0216 4.7715 C 0 0 0 0 0 0 -2.8261 -4.8103 3.9577 C 0 0 0 0 0 0 -6.5385 -4.5233 5.6208 S 0 0 0 0 0 0 -7.5768 -3.5425 5.2798 O 0 0 0 0 0 0 -6.8329 -5.9602 5.6846 O 0 0 0 0 0 0 -5.9556 -4.0772 7.1526 N 0 0 0 0 0 0 2.1515 -4.7794 0.9323 H 0 0 0 0 0 0 1.0284 -6.1381 0.8973 H 0 0 0 0 0 0 1.1979 -5.1018 -0.5185 H 0 0 0 0 0 0 1.6331 -2.5172 -0.3337 H 0 0 0 0 0 0 -1.4587 -0.5851 -0.6145 H 0 0 0 0 0 0 -1.5716 1.7780 -1.1689 H 0 0 0 0 0 0 2.7681 -0.2850 0.0589 H 0 0 0 0 0 0 4.1168 1.4615 0.8765 H 0 0 0 0 0 0 4.4713 1.0469 -0.8194 H 0 0 0 0 0 0 4.9132 2.6239 -0.1770 H 0 0 0 0 0 0 -1.1004 3.6928 -2.3926 H 0 0 0 0 0 0 -1.3515 4.0485 -0.6773 H 0 0 0 0 0 0 0.0969 6.0798 -0.8976 H 0 0 0 0 0 0 0.3502 5.7286 -2.5872 H 0 0 0 0 0 0 -1.4406 6.0921 -4.2589 H 0 0 0 0 0 0 -3.5082 7.3442 -4.8218 H 0 0 0 0 0 0 -4.8817 8.3645 -3.0143 H 0 0 0 0 0 0 -4.1814 8.1298 -0.6376 H 0 0 0 0 0 0 -2.1151 6.8794 -0.0656 H 0 0 0 0 0 0 -4.0752 -2.3124 1.9694 H 0 0 0 0 0 0 -6.0523 -2.6888 3.4081 H 0 0 0 0 0 0 -3.9494 -5.7705 5.5503 H 0 0 0 0 0 0 -1.9423 -5.4098 4.1216 H 0 0 0 0 0 0 -5.8907 -3.0626 7.1911 H 0 0 0 0 0 0 -6.6125 -4.4192 7.8503 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 1 0 0 0 2 3 2 0 0 0 3 4 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 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 15 1 0 0 0 14 42 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 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 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 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03890186 > 18.6682 > 6.38992e-05 > 1 $$$$ ZINC03890214 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -11.6235 11.5341 2.6825 C 0 0 0 0 0 0 -11.0123 10.2765 2.4366 O 0 0 0 0 0 0 -10.8186 9.8918 1.1274 C 0 0 0 0 0 0 -11.1749 10.6781 0.0047 C 0 0 0 0 0 0 -10.9375 10.2010 -1.2980 C 0 0 0 0 0 0 -10.3443 8.9403 -1.4971 C 0 0 0 0 0 0 -9.9811 8.1404 -0.3863 C 0 0 0 0 0 0 -10.2257 8.6315 0.9118 C 0 0 0 0 0 0 -9.3951 6.8969 -0.4826 O 0 0 0 0 0 0 -9.1311 6.3719 -1.7773 C 0 0 0 0 0 0 -8.4907 4.9867 -1.6385 C 0 0 0 0 0 0 -9.5089 4.0293 -1.3850 O 0 0 0 0 0 0 -9.1564 2.6992 -1.2845 C 0 0 0 0 0 0 -7.8166 2.2383 -1.3057 C 0 0 0 0 0 0 -7.5304 0.8653 -1.1979 C 0 0 0 0 0 0 -8.5720 -0.0723 -1.0753 C 0 0 0 0 0 0 -9.9049 0.3856 -1.0326 C 0 0 0 0 0 0 -10.2089 1.7651 -1.1492 C 0 0 0 0 0 0 -11.4947 2.2662 -1.1350 O 0 0 0 0 0 0 -12.5742 1.3453 -1.1470 C 0 0 0 0 0 0 -8.2398 -1.4986 -0.9123 C 0 0 0 0 0 0 -8.6281 -2.5948 -1.6242 C 0 0 0 0 0 0 -9.4242 -2.5206 -2.8556 C 0 0 0 0 0 0 -9.8451 -1.4508 -3.4438 N 0 0 0 0 0 0 -9.7133 -3.7682 -3.4098 N 0 0 0 0 0 0 -9.2821 -4.9704 -2.8665 C 0 0 0 0 0 0 -8.5669 -5.0795 -1.7935 N 0 0 0 0 0 0 -8.1857 -3.9206 -1.1069 C 0 0 0 0 0 0 -7.4971 -4.0335 -0.0923 O 0 0 0 0 0 0 -9.8913 -6.2963 -3.9134 S 0 0 0 0 0 0 -10.6404 -5.0547 -4.9387 C 0 0 0 0 0 0 -10.4444 -3.8520 -4.5301 N 0 0 0 0 0 0 -11.4293 -5.3176 -6.1620 C 0 0 0 0 0 0 -11.6305 -6.6426 -6.5975 C 0 0 0 0 0 0 -12.3868 -6.8490 -7.7652 C 0 0 0 0 0 0 -12.9058 -5.7312 -8.4429 C 0 0 0 0 0 0 -12.7140 -4.4640 -8.0274 N 0 0 0 0 0 0 -11.9897 -4.2588 -6.9087 C 0 0 0 0 0 0 -11.0247 12.3532 2.2822 H 0 0 0 0 0 0 -12.6279 11.5787 2.2595 H 0 0 0 0 0 0 -11.7122 11.6863 3.7581 H 0 0 0 0 0 0 -11.6316 11.6494 0.1157 H 0 0 0 0 0 0 -11.2131 10.8051 -2.1498 H 0 0 0 0 0 0 -10.1804 8.6099 -2.5112 H 0 0 0 0 0 0 -9.9528 8.0252 1.7629 H 0 0 0 0 0 0 -8.4345 7.0345 -2.2929 H 0 0 0 0 0 0 -10.0411 6.3046 -2.3757 H 0 0 0 0 0 0 -7.7442 4.9976 -0.8430 H 0 0 0 0 0 0 -7.9885 4.7324 -2.5731 H 0 0 0 0 0 0 -6.9859 2.9190 -1.4006 H 0 0 0 0 0 0 -6.5030 0.5322 -1.2128 H 0 0 0 0 0 0 -10.6845 -0.3508 -0.9232 H 0 0 0 0 0 0 -13.5134 1.8946 -1.2097 H 0 0 0 0 0 0 -12.5223 0.6802 -2.0103 H 0 0 0 0 0 0 -12.6002 0.7518 -0.2324 H 0 0 0 0 0 0 -7.6454 -1.6549 -0.0237 H 0 0 0 0 0 0 -10.3564 -1.7093 -4.2770 H 0 0 0 0 0 0 -11.2253 -7.4909 -6.0659 H 0 0 0 0 0 0 -12.5689 -7.8458 -8.1394 H 0 0 0 0 0 0 -13.4904 -5.8584 -9.3423 H 0 0 0 0 0 0 -11.8662 -3.2251 -6.6196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 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 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 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 24 57 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 M END > ZINC03890214 > 32.1261 > 8.45029e-05 > 1 $$$$ ZINC03890343 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.4290 3.9849 -2.1964 C 0 0 0 0 0 0 -1.9408 3.2743 -3.3247 O 0 0 0 0 0 0 -1.7454 1.9162 -3.2022 C 0 0 0 0 0 0 -1.2450 1.2401 -4.3323 C 0 0 0 0 0 0 -1.0132 -0.1482 -4.3004 C 0 0 0 0 0 0 -1.2829 -0.8827 -3.1283 C 0 0 0 0 0 0 -1.7832 -0.2164 -1.9914 C 0 0 0 0 0 0 -2.0137 1.1729 -2.0258 C 0 0 0 0 0 0 -1.0300 -2.3768 -3.0880 C 0 0 0 0 0 0 0.3760 -2.7076 -2.5686 C 0 0 0 0 0 0 0.6021 -4.1474 -2.5637 N 0 0 0 0 0 0 1.7933 -4.7160 -2.3193 C 0 0 0 0 0 0 2.7932 -4.0498 -2.0646 O 0 0 0 0 0 0 1.7441 -6.1649 -2.3897 C 0 0 0 0 0 0 1.5022 -6.8558 -3.5334 C 0 0 0 0 0 0 1.3121 -6.3890 -4.9204 C 0 0 0 0 0 0 1.3710 -5.1244 -5.5444 C 0 0 0 0 0 0 1.1320 -5.0491 -6.9356 C 0 0 0 0 0 0 0.8503 -6.2155 -7.6867 C 0 0 0 0 0 0 0.8148 -7.4796 -7.0581 C 0 0 0 0 0 0 1.0579 -7.5265 -5.6734 C 0 0 0 0 0 0 1.1179 -8.6598 -4.7405 C 0 0 0 0 0 0 1.3915 -8.2508 -3.5432 N 0 0 0 0 0 0 0.9551 -9.9647 -5.1891 N 0 0 0 0 0 0 0.5135 -11.0137 -4.4766 C 0 0 0 0 0 0 0.1890 -10.9907 -3.2910 O 0 0 0 0 0 0 0.4740 -12.3038 -5.2454 C 0 0 0 0 0 0 0.0735 -12.3402 -6.6015 C 0 0 0 0 0 0 0.0312 -13.5627 -7.3019 C 0 0 0 0 0 0 0.3806 -14.7740 -6.6551 C 0 0 0 0 0 0 0.7619 -14.7330 -5.3000 C 0 0 0 0 0 0 0.8026 -13.5129 -4.5979 C 0 0 0 0 0 0 0.3690 -16.0104 -7.2622 O 0 0 0 0 0 0 -0.0347 -16.0878 -8.6212 C 0 0 0 0 0 0 1.9894 -6.8129 -1.1395 C 0 0 0 0 0 0 2.1570 -7.3160 -0.1074 N 0 0 0 0 0 0 -3.4161 3.6293 -1.8980 H 0 0 0 0 0 0 -1.7449 3.9079 -1.3502 H 0 0 0 0 0 0 -2.5221 5.0410 -2.4493 H 0 0 0 0 0 0 -1.0359 1.7978 -5.2334 H 0 0 0 0 0 0 -0.6260 -0.6415 -5.1800 H 0 0 0 0 0 0 -1.9911 -0.7660 -1.0847 H 0 0 0 0 0 0 -2.3966 1.6453 -1.1345 H 0 0 0 0 0 0 -1.7870 -2.8447 -2.4570 H 0 0 0 0 0 0 -1.1682 -2.7852 -4.0903 H 0 0 0 0 0 0 1.1273 -2.2209 -3.1942 H 0 0 0 0 0 0 0.5093 -2.3188 -1.5574 H 0 0 0 0 0 0 -0.1862 -4.7504 -2.7456 H 0 0 0 0 0 0 1.6073 -4.2236 -4.9992 H 0 0 0 0 0 0 1.1728 -4.0900 -7.4327 H 0 0 0 0 0 0 0.6722 -6.1374 -8.7502 H 0 0 0 0 0 0 0.6115 -8.3748 -7.6264 H 0 0 0 0 0 0 1.1476 -10.1571 -6.1557 H 0 0 0 0 0 0 -0.2226 -11.4377 -7.1147 H 0 0 0 0 0 0 -0.2804 -13.5474 -8.3349 H 0 0 0 0 0 0 1.0215 -15.6506 -4.7922 H 0 0 0 0 0 0 1.0895 -13.5045 -3.5550 H 0 0 0 0 0 0 0.6301 -15.5135 -9.2678 H 0 0 0 0 0 0 0.0040 -17.1266 -8.9488 H 0 0 0 0 0 0 -1.0597 -15.7388 -8.7530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 35 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 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 53 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 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 3 0 0 0 M END > ZINC03890343 > 53.8065 > 0.000116039 > 1 $$$$ ZINC03890344 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -9.5413 -0.6894 -0.8977 C 0 0 0 0 0 0 -9.0492 0.3810 -0.1052 O 0 0 0 0 0 0 -7.7272 0.7411 -0.2494 C 0 0 0 0 0 0 -7.2604 1.7921 0.5645 C 0 0 0 0 0 0 -5.9238 2.2278 0.4869 C 0 0 0 0 0 0 -5.0317 1.6133 -0.4146 C 0 0 0 0 0 0 -5.4880 0.5607 -1.2333 C 0 0 0 0 0 0 -6.8254 0.1259 -1.1532 C 0 0 0 0 0 0 -3.5899 2.0753 -0.4993 C 0 0 0 0 0 0 -2.6581 1.2156 0.3664 C 0 0 0 0 0 0 -1.2798 1.6836 0.2748 N 0 0 0 0 0 0 -0.2443 1.0528 0.8570 C 0 0 0 0 0 0 -0.4265 0.0355 1.5245 O 0 0 0 0 0 0 1.0474 1.7132 0.6479 C 0 0 0 0 0 0 2.2134 1.0332 0.4811 C 0 0 0 0 0 0 3.5706 1.5811 0.3197 C 0 0 0 0 0 0 4.0955 2.8905 0.3110 C 0 0 0 0 0 0 5.4881 3.0535 0.1280 C 0 0 0 0 0 0 6.3343 1.9314 -0.0433 C 0 0 0 0 0 0 5.7994 0.6243 -0.0324 C 0 0 0 0 0 0 4.4120 0.4901 0.1553 C 0 0 0 0 0 0 3.5539 -0.6997 0.2067 C 0 0 0 0 0 0 2.3206 -0.3638 0.4019 N 0 0 0 0 0 0 4.0882 -1.9778 0.1124 N 0 0 0 0 0 0 3.5099 -3.0450 -0.4613 C 0 0 0 0 0 0 2.4031 -3.0609 -0.9974 O 0 0 0 0 0 0 4.3265 -4.3034 -0.3797 C 0 0 0 0 0 0 5.7323 -4.2797 -0.5335 C 0 0 0 0 0 0 6.4792 -5.4733 -0.4667 C 0 0 0 0 0 0 5.8315 -6.7153 -0.2534 C 0 0 0 0 0 0 4.4298 -6.7340 -0.1180 C 0 0 0 0 0 0 3.6818 -5.5429 -0.1865 C 0 0 0 0 0 0 6.4818 -7.9270 -0.1733 O 0 0 0 0 0 0 7.8933 -7.9430 -0.3253 C 0 0 0 0 0 0 1.0057 3.1389 0.6682 C 0 0 0 0 0 0 0.9280 4.2958 0.6399 N 0 0 0 0 0 0 -10.5923 -0.8571 -0.6626 H 0 0 0 0 0 0 -9.4742 -0.4607 -1.9621 H 0 0 0 0 0 0 -9.0055 -1.6170 -0.6917 H 0 0 0 0 0 0 -7.9389 2.2670 1.2579 H 0 0 0 0 0 0 -5.5905 3.0334 1.1250 H 0 0 0 0 0 0 -4.8133 0.0777 -1.9255 H 0 0 0 0 0 0 -7.1342 -0.6835 -1.7962 H 0 0 0 0 0 0 -3.5333 3.1208 -0.1926 H 0 0 0 0 0 0 -3.2735 2.0420 -1.5429 H 0 0 0 0 0 0 -2.7100 0.1718 0.0495 H 0 0 0 0 0 0 -2.9794 1.2440 1.4093 H 0 0 0 0 0 0 -1.1123 2.5191 -0.2649 H 0 0 0 0 0 0 3.4768 3.7643 0.4406 H 0 0 0 0 0 0 5.9106 4.0485 0.1181 H 0 0 0 0 0 0 7.3958 2.0781 -0.1850 H 0 0 0 0 0 0 6.4360 -0.2368 -0.1686 H 0 0 0 0 0 0 5.0179 -2.1269 0.4607 H 0 0 0 0 0 0 6.2518 -3.3521 -0.7215 H 0 0 0 0 0 0 7.5495 -5.4117 -0.5896 H 0 0 0 0 0 0 3.9225 -7.6754 0.0361 H 0 0 0 0 0 0 2.6053 -5.5795 -0.0883 H 0 0 0 0 0 0 8.1929 -7.5687 -1.3051 H 0 0 0 0 0 0 8.3847 -7.3573 0.4527 H 0 0 0 0 0 0 8.2521 -8.9687 -0.2411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 35 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 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 53 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 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 3 0 0 0 M END > ZINC03890344 > 53.8675 > 0.00010804 > 1 $$$$ ZINC03890964 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 10.9631 5.8975 -5.8025 C 0 0 0 0 0 0 12.1062 6.0164 -4.8129 C 0 0 0 0 0 0 13.4152 5.6764 -5.2136 C 0 0 0 0 0 0 14.4845 5.7855 -4.3064 C 0 0 0 0 0 0 14.2465 6.2357 -2.9956 C 0 0 0 0 0 0 12.9413 6.5755 -2.5911 C 0 0 0 0 0 0 11.8557 6.4681 -3.4971 C 0 0 0 0 0 0 10.5517 6.7793 -3.1747 O 0 0 0 0 0 0 10.2715 7.2452 -1.8621 C 0 0 0 0 0 0 8.7619 7.5086 -1.7958 C 0 0 2 0 0 0 8.4713 8.1292 -2.6461 H 0 0 0 0 0 0 8.3452 8.2011 -0.4844 C 0 0 0 0 0 0 6.9963 8.7680 -0.5260 N 0 0 0 0 0 0 6.6178 10.1082 -0.6214 C 0 0 0 0 0 0 7.4291 11.3153 -0.7832 C 0 0 0 0 0 0 8.6524 11.2941 -0.8993 O 0 0 0 0 0 0 6.7077 12.4510 -0.8076 N 0 0 0 0 0 0 7.2187 13.3106 -0.9128 H 0 0 0 0 0 0 5.3574 12.5692 -0.7143 C 0 0 0 0 0 0 4.8452 13.6862 -0.7551 O 0 0 0 0 0 0 4.6216 11.4225 -0.5807 N 0 0 0 0 0 0 5.2659 10.1570 -0.5320 C 0 0 0 0 0 0 4.7321 8.8822 -0.4087 N 0 0 0 0 0 0 5.8174 8.1052 -0.4373 C 0 0 0 0 0 0 5.8159 6.7183 -0.4114 N 0 0 0 0 0 0 4.6882 6.0334 -0.2620 N 0 0 0 0 0 0 4.7492 4.7684 -0.4732 C 0 0 0 0 0 0 3.6295 3.8589 -0.3577 C 0 0 0 0 0 0 3.7920 2.5363 -0.5847 C 0 0 0 0 0 0 2.7758 1.4705 -0.5671 C 0 0 0 0 0 0 3.1159 0.2220 -0.0030 C 0 0 0 0 0 0 2.1758 -0.8261 0.0431 C 0 0 0 0 0 0 0.8824 -0.6351 -0.4775 C 0 0 0 0 0 0 0.5333 0.6045 -1.0450 C 0 0 0 0 0 0 1.4754 1.6506 -1.0895 C 0 0 0 0 0 0 1.8642 4.6155 0.1784 Br 0 0 0 0 0 0 3.1630 11.4925 -0.4825 C 0 0 0 0 0 0 8.1323 6.2409 -1.8836 O 0 0 0 0 0 0 10.4625 6.8593 -5.9166 H 0 0 0 0 0 0 11.3127 5.5789 -6.7847 H 0 0 0 0 0 0 10.2328 5.1700 -5.4483 H 0 0 0 0 0 0 13.6064 5.3314 -6.2195 H 0 0 0 0 0 0 15.4863 5.5253 -4.6168 H 0 0 0 0 0 0 15.0672 6.3214 -2.2983 H 0 0 0 0 0 0 12.8039 6.9174 -1.5772 H 0 0 0 0 0 0 10.8169 8.1734 -1.6819 H 0 0 0 0 0 0 10.5725 6.5181 -1.1054 H 0 0 0 0 0 0 9.0549 8.9871 -0.2364 H 0 0 0 0 0 0 8.4017 7.5022 0.3516 H 0 0 0 0 0 0 6.6791 6.2946 -0.7643 H 0 0 0 0 0 0 5.6838 4.2856 -0.7652 H 0 0 0 0 0 0 4.7805 2.1834 -0.8430 H 0 0 0 0 0 0 4.1028 0.0634 0.4068 H 0 0 0 0 0 0 2.4463 -1.7757 0.4814 H 0 0 0 0 0 0 0.1589 -1.4367 -0.4413 H 0 0 0 0 0 0 -0.4577 0.7561 -1.4475 H 0 0 0 0 0 0 1.1925 2.5894 -1.5421 H 0 0 0 0 0 0 2.8675 12.0823 0.3860 H 0 0 0 0 0 0 2.7431 11.9640 -1.3718 H 0 0 0 0 0 0 2.7046 10.5082 -0.3837 H 0 0 0 0 0 0 8.5333 5.8072 -2.6303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 38 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 22 2 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 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 36 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 35 2 0 0 0 30 31 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 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 M END > ZINC03890964 > 10_S_38_9_12_11 > -15.6712 > 8.72784e-05 > 1 > 10_S_38_9_12_11 $$$$ ZINC03891022 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 -6.1979 2.8583 -8.3649 C 0 0 0 0 0 0 -5.4179 2.1870 -7.2510 C 0 0 0 0 0 0 -5.4203 0.8506 -7.0741 C 0 0 0 0 0 0 -6.1760 -0.1411 -7.9357 C 0 0 0 0 0 0 -6.0762 -1.5611 -7.4141 C 0 0 0 0 0 0 -7.0548 -2.0546 -6.5121 C 0 0 0 0 0 0 -6.9710 -3.3721 -6.0064 C 0 0 0 0 0 0 -5.8921 -4.1665 -6.4249 C 0 0 0 0 0 0 -4.9382 -3.6895 -7.2998 C 0 0 0 0 0 0 -4.9980 -2.3857 -7.8171 C 0 0 0 0 0 0 -4.0127 -4.6539 -7.5337 O 0 0 0 0 0 0 -4.4203 -5.7673 -6.7804 C 0 0 0 0 0 0 -5.5961 -5.4457 -6.0823 O 0 0 0 0 0 0 -4.7150 3.0734 -6.4500 N 0 0 0 0 0 0 -3.9318 2.6742 -5.3714 N 0 0 0 0 0 0 -3.2540 3.5736 -4.6495 C 0 0 0 0 0 0 -3.3141 4.7819 -4.8784 O 0 0 0 0 0 0 -2.4759 3.0259 -3.4879 C 0 0 0 0 0 0 -2.3317 3.7988 -2.3155 C 0 0 0 0 0 0 -1.5989 3.3043 -1.2194 C 0 0 0 0 0 0 -0.9939 2.0320 -1.2854 C 0 0 0 0 0 0 -1.1124 1.2662 -2.4635 C 0 0 0 0 0 0 -1.8467 1.7604 -3.5597 C 0 0 0 0 0 0 -0.2065 1.4991 -0.0981 C 0 0 0 0 0 0 -0.8779 1.6275 1.1864 N 0 0 0 0 0 0 -2.0951 1.1487 1.5162 C 0 0 0 0 0 0 -3.0005 0.3909 0.7425 C 0 0 0 0 0 0 -4.2374 -0.0111 1.2937 C 0 0 0 0 0 0 -4.5848 0.3332 2.6197 C 0 0 0 0 0 0 -3.7011 1.0866 3.4213 C 0 0 0 0 0 0 -2.4813 1.4657 2.8306 C 0 0 0 0 0 0 -1.5068 2.2110 3.5014 C 0 0 0 0 0 0 -1.7328 2.6147 4.8291 C 0 0 0 0 0 0 -2.9474 2.2535 5.4549 C 0 0 0 0 0 0 -3.9196 1.4973 4.7566 C 0 0 0 0 0 0 -0.1104 2.4979 2.4540 S 0 0 0 0 0 0 1.0535 1.7060 2.8771 O 0 0 0 0 0 0 -0.0341 3.9042 2.0330 O 0 0 0 0 0 0 -6.0623 3.9406 -8.3692 H 0 0 0 0 0 0 -5.8759 2.4795 -9.3355 H 0 0 0 0 0 0 -7.2642 2.6574 -8.2565 H 0 0 0 0 0 0 -4.8500 0.4047 -6.2736 H 0 0 0 0 0 0 -7.2239 0.1547 -7.9978 H 0 0 0 0 0 0 -5.7802 -0.1015 -8.9514 H 0 0 0 0 0 0 -7.8741 -1.4209 -6.2039 H 0 0 0 0 0 0 -7.7102 -3.7588 -5.3209 H 0 0 0 0 0 0 -4.2398 -2.0311 -8.4996 H 0 0 0 0 0 0 -4.6103 -6.6093 -7.4471 H 0 0 0 0 0 0 -3.6361 -6.0377 -6.0724 H 0 0 0 0 0 0 -4.7326 4.0763 -6.6137 H 0 0 0 0 0 0 -3.9333 1.6922 -5.1478 H 0 0 0 0 0 0 -2.7869 4.7780 -2.2557 H 0 0 0 0 0 0 -1.4983 3.9055 -0.3258 H 0 0 0 0 0 0 -0.6373 0.2981 -2.5335 H 0 0 0 0 0 0 -1.9089 1.1637 -4.4583 H 0 0 0 0 0 0 0.0435 0.4488 -0.2492 H 0 0 0 0 0 0 0.7442 2.0338 -0.0568 H 0 0 0 0 0 0 -2.7574 0.1197 -0.2740 H 0 0 0 0 0 0 -4.9261 -0.5874 0.6930 H 0 0 0 0 0 0 -5.5367 0.0155 3.0207 H 0 0 0 0 0 0 -0.9818 3.1912 5.3491 H 0 0 0 0 0 0 -3.1354 2.5571 6.4750 H 0 0 0 0 0 0 -4.8417 1.2314 5.2537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 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 47 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 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 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 36 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 38 2 0 0 0 M END > ZINC03891022 > 42.0082 > 0.000115968 > 1 $$$$ ZINC03891162 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 3.1555 -3.0623 -6.9380 C 0 0 0 0 0 0 2.5570 -3.4788 -5.6647 N 0 0 0 0 0 0 1.1851 -3.9876 -5.7728 C 0 0 0 0 0 0 2.9680 -2.5776 -4.2487 S 0 0 0 0 0 0 4.3934 -2.2260 -4.2930 O 0 0 0 0 0 0 2.3509 -3.2281 -3.0834 O 0 0 0 0 0 0 2.0767 -1.1319 -4.5046 N 0 0 0 0 0 0 0.8047 -0.9417 -3.9841 C 0 0 0 0 0 0 0.3545 0.2973 -4.3496 C 0 0 0 0 0 0 1.3722 0.9076 -5.1494 C 0 0 0 0 0 0 2.4685 -0.0065 -5.2278 C 0 0 0 0 0 0 3.6395 0.3255 -5.9422 C 0 0 0 0 0 0 3.7374 1.5683 -6.5939 C 0 0 0 0 0 0 2.6658 2.4776 -6.5308 C 0 0 0 0 0 0 1.4983 2.1496 -5.8135 C 0 0 0 0 0 0 -0.9288 0.9317 -3.9940 C 0 0 0 0 0 0 -1.6386 0.9042 -2.8294 C 0 0 0 0 0 0 -1.1919 0.2892 -1.5822 C 0 0 0 0 0 0 -1.9654 -0.1600 -0.7374 O 0 0 0 0 0 0 0.1282 0.3303 -1.3849 N 0 0 0 0 0 0 0.8195 -0.2119 -0.2251 C 0 0 0 0 0 0 2.3355 -0.2331 -0.4650 C 0 0 0 0 0 0 3.0795 -0.7628 0.7207 C 0 0 0 0 0 0 3.6308 -0.0185 1.7329 C 0 0 0 0 0 0 4.2269 -0.8725 2.6462 N 0 0 0 0 0 0 4.7020 -0.5584 3.4789 H 0 0 0 0 0 0 4.0817 -2.1869 2.2540 C 0 0 0 0 0 0 3.3547 -2.1418 1.0284 C 0 0 0 0 0 0 3.0671 -3.3774 0.4031 C 0 0 0 0 0 0 3.4841 -4.5990 0.9715 C 0 0 0 0 0 0 4.2002 -4.6118 2.1841 C 0 0 0 0 0 0 4.5014 -3.3985 2.8305 C 0 0 0 0 0 0 -2.9132 1.4597 -2.6606 N 0 0 0 0 0 0 -3.6070 2.3187 -3.4255 C 0 0 0 0 0 0 -3.1969 2.8251 -4.4679 O 0 0 0 0 0 0 -4.9646 2.6575 -2.8804 C 0 0 0 0 0 0 -5.8095 1.6291 -2.3971 C 0 0 0 0 0 0 -7.0927 1.9303 -1.9000 C 0 0 0 0 0 0 -7.5458 3.2624 -1.8863 C 0 0 0 0 0 0 -6.7149 4.2904 -2.3707 C 0 0 0 0 0 0 -5.4306 3.9946 -2.8680 C 0 0 0 0 0 0 -4.6521 5.0141 -3.3035 F 0 0 0 0 0 0 3.0446 -3.8418 -7.6918 H 0 0 0 0 0 0 2.6825 -2.1499 -7.3029 H 0 0 0 0 0 0 4.2215 -2.8700 -6.8102 H 0 0 0 0 0 0 0.4926 -3.1731 -5.9879 H 0 0 0 0 0 0 1.1092 -4.7337 -6.5640 H 0 0 0 0 0 0 0.8819 -4.4597 -4.8373 H 0 0 0 0 0 0 0.3424 -1.7163 -3.3859 H 0 0 0 0 0 0 4.4699 -0.3641 -5.9815 H 0 0 0 0 0 0 4.6356 1.8271 -7.1380 H 0 0 0 0 0 0 2.7408 3.4343 -7.0300 H 0 0 0 0 0 0 0.6828 2.8571 -5.7661 H 0 0 0 0 0 0 -1.3534 1.4438 -4.8424 H 0 0 0 0 0 0 0.6811 0.7368 -2.1258 H 0 0 0 0 0 0 0.5795 0.3949 0.6495 H 0 0 0 0 0 0 0.4598 -1.2223 -0.0198 H 0 0 0 0 0 0 2.5607 -0.8458 -1.3392 H 0 0 0 0 0 0 2.6874 0.7713 -0.7037 H 0 0 0 0 0 0 3.6443 1.0539 1.8744 H 0 0 0 0 0 0 2.5223 -3.3813 -0.5289 H 0 0 0 0 0 0 3.2543 -5.5292 0.4705 H 0 0 0 0 0 0 4.5182 -5.5511 2.6145 H 0 0 0 0 0 0 5.0507 -3.4021 3.7591 H 0 0 0 0 0 0 -3.3406 1.1851 -1.7854 H 0 0 0 0 0 0 -5.4837 0.5986 -2.4169 H 0 0 0 0 0 0 -7.7318 1.1386 -1.5345 H 0 0 0 0 0 0 -8.5301 3.4970 -1.5073 H 0 0 0 0 0 0 -7.0575 5.3146 -2.3614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 49 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 50 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 53 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 60 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 61 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 40 2 0 0 0 39 68 1 0 0 0 40 41 1 0 0 0 40 69 1 0 0 0 41 42 1 0 0 0 M END > ZINC03891162 > -15.3778 > 8.67916e-05 > 1 $$$$ ZINC03892565 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -5.6573 5.5967 -1.5793 C 0 0 0 0 0 0 -5.3148 4.1248 -1.4780 C 0 0 0 0 0 0 -5.7276 3.2310 -2.4862 C 0 0 0 0 0 0 -5.4148 1.8611 -2.3928 C 0 0 0 0 0 0 -4.6893 1.3688 -1.2818 C 0 0 0 0 0 0 -4.2748 2.2703 -0.2793 C 0 0 0 0 0 0 -4.5875 3.6398 -0.3730 C 0 0 0 0 0 0 -4.3131 0.0085 -1.1283 N 0 0 0 0 0 0 -4.8220 -1.0967 -1.6986 C 0 0 0 0 0 0 -5.7591 -1.1068 -2.4946 O 0 0 0 0 0 0 -4.1810 -2.4277 -1.2838 C 0 0 0 0 0 0 -2.9587 -2.2070 -0.5744 O 0 0 0 0 0 0 -1.8273 -2.0267 -1.3358 C 0 0 0 0 0 0 -1.4262 -2.9766 -2.3007 C 0 0 0 0 0 0 -0.2559 -2.7735 -3.0544 C 0 0 0 0 0 0 0.5369 -1.6314 -2.8319 C 0 0 0 0 0 0 0.1394 -0.6839 -1.8635 C 0 0 0 0 0 0 -1.0449 -0.8728 -1.1094 C 0 0 0 0 0 0 -1.5020 0.0165 -0.1582 O 0 0 0 0 0 0 -0.8187 1.2545 -0.0138 C 0 0 0 0 0 0 1.7625 -1.4288 -3.6227 C 0 0 0 0 0 0 2.9459 -1.2796 -3.1342 N 0 0 0 0 0 0 3.1439 -1.4530 -1.8023 N 0 0 0 0 0 0 4.3121 -1.2573 -1.1718 C 0 0 0 0 0 0 5.3109 -0.7995 -1.7204 O 0 0 0 0 0 0 4.3792 -1.6440 0.3086 C 0 0 0 0 0 0 3.1460 -1.3452 1.0202 N 0 0 0 0 0 0 2.8489 -0.2105 1.6827 C 0 0 0 0 0 0 1.6478 -0.1352 2.2483 N 0 0 0 0 0 0 1.1054 -1.3650 1.9229 C 0 0 0 0 0 0 2.0186 -2.1462 1.1513 C 0 0 0 0 0 0 1.6839 -3.4301 0.6828 C 0 0 0 0 0 0 0.4111 -3.9555 0.9821 C 0 0 0 0 0 0 -0.5061 -3.1995 1.7424 C 0 0 0 0 0 0 -0.1598 -1.9141 2.2115 C 0 0 0 0 0 0 -5.7033 5.9144 -2.6214 H 0 0 0 0 0 0 -6.6262 5.7893 -1.1182 H 0 0 0 0 0 0 -4.9084 6.2079 -1.0747 H 0 0 0 0 0 0 -6.2859 3.5895 -3.3387 H 0 0 0 0 0 0 -5.7355 1.2072 -3.1897 H 0 0 0 0 0 0 -3.7203 1.9152 0.5768 H 0 0 0 0 0 0 -4.2688 4.3143 0.4084 H 0 0 0 0 0 0 -3.5502 -0.1791 -0.4877 H 0 0 0 0 0 0 -4.0658 -3.0666 -2.1589 H 0 0 0 0 0 0 -4.8728 -2.9413 -0.6162 H 0 0 0 0 0 0 -2.0053 -3.8737 -2.4604 H 0 0 0 0 0 0 0.0384 -3.5075 -3.7914 H 0 0 0 0 0 0 0.7582 0.1896 -1.7230 H 0 0 0 0 0 0 0.2239 1.1146 0.2696 H 0 0 0 0 0 0 -0.8654 1.8399 -0.9331 H 0 0 0 0 0 0 -1.2912 1.8389 0.7752 H 0 0 0 0 0 0 1.6530 -1.4053 -4.7076 H 0 0 0 0 0 0 2.3509 -1.7937 -1.2773 H 0 0 0 0 0 0 4.5945 -2.7094 0.3927 H 0 0 0 0 0 0 5.2042 -1.1128 0.7857 H 0 0 0 0 0 0 3.5498 0.6111 1.7479 H 0 0 0 0 0 0 2.3901 -4.0108 0.1086 H 0 0 0 0 0 0 0.1317 -4.9399 0.6299 H 0 0 0 0 0 0 -1.4865 -3.6019 1.9594 H 0 0 0 0 0 0 -0.8665 -1.3298 2.7800 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 12 1 0 0 0 11 44 1 0 0 0 11 45 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 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03892565 > 13.6782 > 0.00010454 > 1 $$$$ ZINC03892881 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.8836 -5.1998 7.8191 C 0 0 0 0 0 0 -3.6350 -5.8684 7.7294 O 0 0 0 0 0 0 -2.7661 -5.5093 6.7198 C 0 0 0 0 0 0 -3.0373 -4.4825 5.7816 C 0 0 0 0 0 0 -2.1038 -4.1652 4.7784 C 0 0 0 0 0 0 -0.8827 -4.8633 4.6985 C 0 0 0 0 0 0 -0.6139 -5.8920 5.6233 C 0 0 0 0 0 0 -1.5474 -6.2222 6.6369 C 0 0 0 0 0 0 -1.3364 -7.2145 7.5721 O 0 0 0 0 0 0 -0.1718 -8.0178 7.4551 C 0 0 0 0 0 0 0.1114 -4.5402 3.6769 C 0 0 0 0 0 0 0.7357 -5.4759 2.9475 N 0 0 0 0 0 0 1.6243 -4.8077 2.1141 N 0 0 0 0 0 0 1.4889 -3.5124 2.4013 C 0 0 0 0 0 0 0.5652 -3.3155 3.3513 N 0 0 0 0 0 0 0.1961 -2.0828 3.9254 C 0 0 0 0 0 0 0.7837 -1.6668 5.1384 C 0 0 0 0 0 0 0.4155 -0.4335 5.7105 C 0 0 0 0 0 0 -0.5406 0.3817 5.0735 C 0 0 0 0 0 0 -1.1307 -0.0367 3.8653 C 0 0 0 0 0 0 -0.7624 -1.2668 3.2893 C 0 0 0 0 0 0 2.4404 -2.2281 1.6603 S 0 0 0 0 0 0 1.8414 -2.4645 -0.0394 C 0 0 0 0 0 0 0.4584 -1.8584 -0.2598 C 0 0 0 0 0 0 -0.4282 -2.5176 -0.7959 O 0 0 0 0 0 0 0.2955 -0.5958 0.1623 N 0 0 0 0 0 0 -0.8351 0.1359 -0.0061 N 0 0 0 0 0 0 -0.8895 1.3585 0.4065 C 0 0 0 0 0 0 0.2194 2.1591 0.9791 C 0 0 0 0 0 0 1.5157 2.1197 0.4102 C 0 0 0 0 0 0 2.5687 2.8799 0.9533 C 0 0 0 0 0 0 2.3323 3.7064 2.0666 C 0 0 0 0 0 0 1.0424 3.7799 2.6234 C 0 0 0 0 0 0 -0.0164 3.0206 2.0826 C 0 0 0 0 0 0 -1.2600 3.1342 2.6442 O 0 0 0 0 0 0 3.3406 4.4484 2.6067 O 0 0 0 0 0 0 -4.7523 -4.1328 8.0032 H 0 0 0 0 0 0 -5.4784 -5.3426 6.9159 H 0 0 0 0 0 0 -5.4506 -5.6104 8.6544 H 0 0 0 0 0 0 -3.9587 -3.9221 5.8080 H 0 0 0 0 0 0 -2.3353 -3.3878 4.0660 H 0 0 0 0 0 0 0.3258 -6.4152 5.5325 H 0 0 0 0 0 0 -0.1347 -8.5307 6.4929 H 0 0 0 0 0 0 0.7351 -7.4261 7.5862 H 0 0 0 0 0 0 -0.1823 -8.7801 8.2339 H 0 0 0 0 0 0 1.5170 -2.2892 5.6314 H 0 0 0 0 0 0 0.8662 -0.1137 6.6390 H 0 0 0 0 0 0 -0.8236 1.3281 5.5116 H 0 0 0 0 0 0 -1.8642 0.5878 3.3749 H 0 0 0 0 0 0 -1.2213 -1.5797 2.3611 H 0 0 0 0 0 0 1.8263 -3.5258 -0.2916 H 0 0 0 0 0 0 2.5386 -1.9899 -0.7290 H 0 0 0 0 0 0 1.0486 -0.1423 0.6595 H 0 0 0 0 0 0 -1.8571 1.8580 0.3446 H 0 0 0 0 0 0 1.7084 1.5174 -0.4657 H 0 0 0 0 0 0 3.5489 2.8274 0.5018 H 0 0 0 0 0 0 0.8770 4.4294 3.4704 H 0 0 0 0 0 0 -1.3095 3.7827 3.3304 H 0 0 0 0 0 0 4.1769 4.3454 2.1779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 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 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 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 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC03892881 > 36.2288 > 7.35789e-05 > 1 $$$$ ZINC03892920 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 7.6658 1.2903 -2.1726 C 0 0 0 0 0 0 6.9740 1.4386 -3.4038 O 0 0 0 0 0 0 5.6207 1.1839 -3.4243 C 0 0 0 0 0 0 4.9676 1.3085 -4.6662 C 0 0 0 0 0 0 3.5844 1.0699 -4.7815 C 0 0 0 0 0 0 2.8273 0.7051 -3.6493 C 0 0 0 0 0 0 3.4774 0.5702 -2.4034 C 0 0 0 0 0 0 4.8611 0.8091 -2.2885 C 0 0 0 0 0 0 1.3879 0.4775 -3.7841 C 0 0 0 0 0 0 0.8517 -0.2109 -4.8015 N 0 0 0 0 0 0 -0.5228 -0.2118 -4.6053 N 0 0 0 0 0 0 -0.7350 0.4874 -3.4888 C 0 0 0 0 0 0 0.4191 0.9199 -2.9592 N 0 0 0 0 0 0 0.5726 1.7246 -1.8094 C 0 0 0 0 0 0 1.0352 3.0508 -1.9342 C 0 0 0 0 0 0 1.1985 3.8545 -0.7895 C 0 0 0 0 0 0 0.9008 3.3390 0.4966 C 0 0 0 0 0 0 0.4422 2.0117 0.6086 C 0 0 0 0 0 0 0.2758 1.2053 -0.5327 C 0 0 0 0 0 0 1.0263 4.0532 1.6667 O 0 0 0 0 0 0 1.5106 5.3863 1.5915 C 0 0 0 0 0 0 -2.3177 0.8236 -2.7855 S 0 0 0 0 0 0 -3.3561 0.4347 -4.2365 C 0 0 0 0 0 0 -4.8457 0.6737 -4.0035 C 0 0 0 0 0 0 -5.5608 1.0484 -4.9300 O 0 0 0 0 0 0 -5.2953 0.4517 -2.7600 N 0 0 0 0 0 0 -6.5769 0.6304 -2.3501 N 0 0 0 0 0 0 -6.8691 0.5271 -1.0982 C 0 0 0 0 0 0 -5.9070 0.3605 0.0088 C 0 0 0 0 0 0 -6.1672 -0.6108 1.0011 C 0 0 0 0 0 0 -5.2702 -0.7945 2.0724 C 0 0 0 0 0 0 -4.1168 0.0042 2.1542 C 0 0 0 0 0 0 -3.8542 0.9843 1.1850 C 0 0 0 0 0 0 -4.7497 1.1704 0.1144 C 0 0 0 0 0 0 -2.7205 1.7358 1.3180 O 0 0 0 0 0 0 -3.2227 -0.1332 3.1661 O 0 0 0 0 0 0 8.7218 1.5135 -2.3244 H 0 0 0 0 0 0 7.2884 1.9811 -1.4175 H 0 0 0 0 0 0 7.5960 0.2687 -1.7965 H 0 0 0 0 0 0 5.5371 1.5880 -5.5407 H 0 0 0 0 0 0 3.1015 1.1667 -5.7437 H 0 0 0 0 0 0 2.9183 0.2772 -1.5272 H 0 0 0 0 0 0 5.3165 0.6958 -1.3167 H 0 0 0 0 0 0 1.2697 3.4570 -2.9080 H 0 0 0 0 0 0 1.5550 4.8640 -0.9257 H 0 0 0 0 0 0 0.2105 1.6099 1.5847 H 0 0 0 0 0 0 -0.0806 0.1910 -0.4208 H 0 0 0 0 0 0 2.5147 5.4228 1.1667 H 0 0 0 0 0 0 0.8452 6.0199 1.0035 H 0 0 0 0 0 0 1.5628 5.8070 2.5957 H 0 0 0 0 0 0 -3.0313 1.0418 -5.0826 H 0 0 0 0 0 0 -3.2180 -0.6092 -4.5194 H 0 0 0 0 0 0 -4.6355 0.1600 -2.0534 H 0 0 0 0 0 0 -7.9251 0.5578 -0.8269 H 0 0 0 0 0 0 -7.0521 -1.2289 0.9414 H 0 0 0 0 0 0 -5.4644 -1.5421 2.8278 H 0 0 0 0 0 0 -4.5601 1.9369 -0.6236 H 0 0 0 0 0 0 -2.6013 2.3817 0.6363 H 0 0 0 0 0 0 -2.5612 0.5330 3.0171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 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 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 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 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC03892920 > 9.77062 > 0.000104083 > 1 $$$$ ZINC03892935 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.2790 -7.8084 -0.8423 C 0 0 0 0 0 0 0.1386 -6.8977 0.3784 C 0 0 0 0 0 0 0.3396 -5.5565 -0.0417 O 0 0 0 0 0 0 0.1754 -4.5506 0.8854 C 0 0 0 0 0 0 0.2772 -3.2275 0.4124 C 0 0 0 0 0 0 0.1069 -2.1336 1.2813 C 0 0 0 0 0 0 -0.1655 -2.3547 2.6488 C 0 0 0 0 0 0 -0.2535 -3.6772 3.1364 C 0 0 0 0 0 0 -0.0866 -4.7675 2.2611 C 0 0 0 0 0 0 -0.3674 -1.2485 3.5293 N 0 0 0 0 0 0 0.7340 -0.7037 4.1179 C 0 0 0 0 0 0 1.8869 -1.1065 3.9317 O 0 0 0 0 0 0 0.4932 0.4520 5.0446 C 0 0 0 0 0 0 1.5576 1.0984 5.7105 C 0 0 0 0 0 0 1.2952 2.1794 6.5744 C 0 0 0 0 0 0 -0.0295 2.6137 6.7726 C 0 0 0 0 0 0 -1.0909 1.9688 6.1083 C 0 0 0 0 0 0 -0.8343 0.8863 5.2423 C 0 0 0 0 0 0 -1.9028 0.2627 4.5933 N 0 0 0 0 0 0 -1.6709 -0.7345 3.7922 C 0 0 0 0 0 0 -2.9898 -1.6218 2.8841 S 0 0 0 0 0 0 -4.4793 -0.7241 3.4308 C 0 0 0 0 0 0 -5.7843 -1.2155 2.8031 C 0 0 0 0 0 0 -6.8546 -0.7579 3.1968 O 0 0 0 0 0 0 -5.6918 -2.1300 1.8255 N 0 0 0 0 0 0 -6.7424 -2.6598 1.1467 N 0 0 0 0 0 0 -6.5236 -3.5180 0.2085 C 0 0 0 0 0 0 -5.1967 -3.9255 -0.3020 C 0 0 0 0 0 0 -4.9029 -5.3058 -0.3495 C 0 0 0 0 0 0 -3.6541 -5.7587 -0.8175 C 0 0 0 0 0 0 -2.6900 -4.8314 -1.2522 C 0 0 0 0 0 0 -2.9757 -3.4543 -1.2228 C 0 0 0 0 0 0 -4.2236 -2.9960 -0.7596 C 0 0 0 0 0 0 -4.4591 -1.6492 -0.7720 O 0 0 0 0 0 0 1.2693 -7.7112 -1.2880 H 0 0 0 0 0 0 0.1354 -8.8537 -0.5688 H 0 0 0 0 0 0 -0.4578 -7.5557 -1.6049 H 0 0 0 0 0 0 0.8771 -7.1741 1.1325 H 0 0 0 0 0 0 -0.8563 -7.0180 0.8104 H 0 0 0 0 0 0 0.4839 -3.0522 -0.6331 H 0 0 0 0 0 0 0.1854 -1.1285 0.8925 H 0 0 0 0 0 0 -0.4519 -3.8614 4.1824 H 0 0 0 0 0 0 -0.1619 -5.7622 2.6718 H 0 0 0 0 0 0 2.5751 0.7653 5.5588 H 0 0 0 0 0 0 2.1097 2.6741 7.0838 H 0 0 0 0 0 0 -0.2328 3.4428 7.4347 H 0 0 0 0 0 0 -2.1046 2.3089 6.2658 H 0 0 0 0 0 0 -4.5658 -0.8024 4.5149 H 0 0 0 0 0 0 -4.3658 0.3343 3.1949 H 0 0 0 0 0 0 -4.7722 -2.4519 1.5489 H 0 0 0 0 0 0 -7.3904 -3.9997 -0.2454 H 0 0 0 0 0 0 -5.6337 -6.0282 -0.0140 H 0 0 0 0 0 0 -3.4334 -6.8164 -0.8419 H 0 0 0 0 0 0 -1.7282 -5.1728 -1.6082 H 0 0 0 0 0 0 -2.2329 -2.7464 -1.5615 H 0 0 0 0 0 0 -5.3481 -1.4246 -0.5249 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 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 18 2 0 0 0 13 14 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 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 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 22 23 1 0 0 0 22 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 27 2 0 0 0 27 28 1 0 0 0 27 51 1 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 34 56 1 0 0 0 M END > ZINC03892935 > 42.2023 > 0.000153319 > 1 $$$$ ZINC03892960 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.5351 3.1214 3.6368 C 0 0 0 0 0 0 0.2749 2.2810 3.8463 C 0 0 0 0 0 0 0.1038 1.4434 2.7120 O 0 0 0 0 0 0 -0.8870 0.4889 2.7545 C 0 0 0 0 0 0 -0.8879 -0.4737 1.7253 C 0 0 0 0 0 0 -1.8361 -1.5140 1.7120 C 0 0 0 0 0 0 -2.8060 -1.5933 2.7317 C 0 0 0 0 0 0 -2.8307 -0.6220 3.7520 C 0 0 0 0 0 0 -1.8777 0.4137 3.7647 C 0 0 0 0 0 0 -3.7508 -2.6405 2.7305 N 0 0 0 0 0 0 -5.0794 -2.5485 2.5252 C 0 0 0 0 0 0 -5.6529 -3.7528 2.6519 N 0 0 0 0 0 0 -4.6410 -4.6480 2.9740 N 0 0 0 0 0 0 -3.5200 -3.9283 3.0266 C 0 0 0 0 0 0 -1.9422 -4.5852 3.4568 S 0 0 0 0 0 0 -2.2823 -4.7747 5.2307 C 0 0 0 0 0 0 -2.3586 -3.4237 5.9347 C 0 0 0 0 0 0 -3.4471 -2.9645 6.2739 O 0 0 0 0 0 0 -1.1961 -2.7744 6.0889 N 0 0 0 0 0 0 -1.0717 -1.5469 6.6523 N 0 0 0 0 0 0 0.0429 -0.9003 6.5679 C 0 0 0 0 0 0 1.2329 -1.2593 5.7581 C 0 0 0 0 0 0 1.0975 -1.7966 4.4551 C 0 0 0 0 0 0 2.2288 -2.1127 3.6806 C 0 0 0 0 0 0 3.5166 -1.8861 4.1971 C 0 0 0 0 0 0 3.6695 -1.3341 5.4822 C 0 0 0 0 0 0 2.5376 -1.0133 6.2603 C 0 0 0 0 0 0 2.7293 -0.4684 7.5000 O 0 0 0 0 0 0 -5.8388 -1.3409 2.2107 C 0 0 0 0 0 0 -5.3849 -0.4008 1.2649 C 0 0 0 0 0 0 -6.1583 0.7477 1.0175 C 0 0 0 0 0 0 -7.3614 0.9110 1.7250 C 0 0 0 0 0 0 -7.8080 0.0187 2.6281 N 0 0 0 0 0 0 -7.0632 -1.0842 2.8591 C 0 0 0 0 0 0 2.4126 2.4844 3.5239 H 0 0 0 0 0 0 1.4491 3.7367 2.7410 H 0 0 0 0 0 0 1.7078 3.7841 4.4847 H 0 0 0 0 0 0 -0.5899 2.9347 3.9687 H 0 0 0 0 0 0 0.3841 1.6837 4.7530 H 0 0 0 0 0 0 -0.1388 -0.4205 0.9488 H 0 0 0 0 0 0 -1.8108 -2.2523 0.9232 H 0 0 0 0 0 0 -3.5651 -0.6816 4.5444 H 0 0 0 0 0 0 -1.9212 1.1279 4.5727 H 0 0 0 0 0 0 -3.2203 -5.3143 5.3699 H 0 0 0 0 0 0 -1.4987 -5.3787 5.6874 H 0 0 0 0 0 0 -0.3437 -3.1823 5.7339 H 0 0 0 0 0 0 0.1266 0.0136 7.1570 H 0 0 0 0 0 0 0.1188 -1.9466 4.0235 H 0 0 0 0 0 0 2.1061 -2.5178 2.6860 H 0 0 0 0 0 0 4.3872 -2.1250 3.6030 H 0 0 0 0 0 0 4.6657 -1.1560 5.8596 H 0 0 0 0 0 0 3.6370 -0.3783 7.7466 H 0 0 0 0 0 0 -4.4592 -0.5544 0.7308 H 0 0 0 0 0 0 -5.8397 1.4890 0.2998 H 0 0 0 0 0 0 -7.9806 1.7806 1.5610 H 0 0 0 0 0 0 -7.4540 -1.7735 3.5935 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 14 1 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 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 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 21 2 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 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 M END > ZINC03892960 > -0.636245 > 8.93606e-05 > 1 $$$$ ZINC03892997 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 7.5284 -11.1060 -1.5885 C 0 0 0 0 0 0 7.6945 -9.6037 -1.5000 C 0 0 0 0 0 0 6.5821 -8.7697 -1.2852 C 0 0 0 0 0 0 6.7942 -7.3714 -1.2130 C 0 0 0 0 0 0 8.1120 -6.8765 -1.3508 C 0 0 0 0 0 0 9.1472 -7.8103 -1.5604 C 0 0 0 0 0 0 8.9514 -9.1403 -1.6325 N 0 0 0 0 0 0 8.4535 -5.3976 -1.2488 C 0 0 0 0 0 0 7.7435 -4.5951 -2.1693 O 0 0 0 0 0 0 5.6159 -6.4406 -0.9824 C 0 0 0 0 0 0 4.3407 -7.1849 -0.6493 C 0 0 0 0 0 0 4.2751 -8.5761 -0.7491 C 0 0 0 0 0 0 3.1564 -9.2535 -0.4725 N 0 0 0 0 0 0 2.0874 -8.5612 -0.0889 C 0 0 0 0 0 0 2.0464 -7.2355 0.0353 N 0 0 0 0 0 0 3.1631 -6.5576 -0.2459 C 0 0 0 0 0 0 3.0459 -4.8036 -0.0852 S 0 0 0 0 0 0 1.3770 -4.4893 0.5807 C 0 0 0 0 0 0 1.0396 -3.0171 0.8051 C 0 0 0 0 0 0 0.0163 -2.7325 1.4215 O 0 0 0 0 0 0 1.8938 -2.1186 0.2839 N 0 0 0 0 0 0 1.8586 -0.6979 0.3082 C 0 0 0 0 0 0 1.0370 0.0576 1.1774 C 0 0 0 0 0 0 1.0758 1.4645 1.1458 C 0 0 0 0 0 0 1.9297 2.1471 0.2589 C 0 0 0 0 0 0 2.7584 1.3903 -0.6047 C 0 0 0 0 0 0 2.7225 -0.0173 -0.5746 C 0 0 0 0 0 0 1.8996 3.5236 0.2980 O 0 0 0 0 0 0 2.7336 4.2388 -0.6014 C 0 0 0 0 0 0 0.8496 -9.3173 0.2230 C 0 0 0 0 0 0 -0.3224 -8.6495 0.6530 C 0 0 0 0 0 0 -1.4991 -9.3660 0.9502 C 0 0 0 0 0 0 -1.5315 -10.7759 0.8237 C 0 0 0 0 0 0 -0.3677 -11.4427 0.3963 C 0 0 0 0 0 0 0.8085 -10.7264 0.0993 C 0 0 0 0 0 0 -2.6350 -11.5554 1.0921 O 0 0 0 0 0 0 -3.8222 -10.9084 1.5260 C 0 0 0 0 0 0 5.3392 -9.3434 -1.1475 O 0 0 0 0 0 0 7.1017 -11.4909 -0.6626 H 0 0 0 0 0 0 6.8574 -11.3606 -2.4086 H 0 0 0 0 0 0 8.4831 -11.6040 -1.7596 H 0 0 0 0 0 0 10.1712 -7.4830 -1.6654 H 0 0 0 0 0 0 8.2488 -5.0527 -0.2344 H 0 0 0 0 0 0 9.5217 -5.2512 -1.4173 H 0 0 0 0 0 0 8.0833 -3.7124 -2.1314 H 0 0 0 0 0 0 5.4464 -5.8496 -1.8828 H 0 0 0 0 0 0 5.8524 -5.7525 -0.1709 H 0 0 0 0 0 0 1.2710 -5.0194 1.5278 H 0 0 0 0 0 0 0.6374 -4.9096 -0.1012 H 0 0 0 0 0 0 2.6587 -2.5391 -0.2231 H 0 0 0 0 0 0 0.3717 -0.4151 1.8837 H 0 0 0 0 0 0 0.4414 2.0289 1.8133 H 0 0 0 0 0 0 3.4314 1.8661 -1.3006 H 0 0 0 0 0 0 3.3645 -0.5694 -1.2450 H 0 0 0 0 0 0 3.7881 4.0241 -0.4231 H 0 0 0 0 0 0 2.4877 4.0116 -1.6395 H 0 0 0 0 0 0 2.5861 5.3087 -0.4547 H 0 0 0 0 0 0 -0.3265 -7.5746 0.7589 H 0 0 0 0 0 0 -2.3638 -8.8074 1.2741 H 0 0 0 0 0 0 -0.3784 -12.5182 0.2954 H 0 0 0 0 0 0 1.6843 -11.2689 -0.2263 H 0 0 0 0 0 0 -4.1947 -10.2121 0.7734 H 0 0 0 0 0 0 -4.5975 -11.6555 1.6956 H 0 0 0 0 0 0 -3.6659 -10.3767 2.4656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 38 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 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 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 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03892997 > -157.057 > 5.62249e-05 > 1 $$$$ ZINC03913827 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -3.1312 -0.4560 0.8885 C 0 0 0 0 0 0 -2.6121 0.9749 1.0283 C 0 0 0 0 0 0 -3.4504 2.0745 0.7342 C 0 0 0 0 0 0 -2.9639 3.3907 0.8909 C 0 0 0 0 0 0 -1.6247 3.6430 1.2916 C 0 0 0 0 0 0 -0.7906 2.5301 1.6252 C 0 0 0 0 0 0 -1.2857 1.2104 1.4591 C 0 0 0 0 0 0 -0.4845 0.1579 1.6908 N 0 0 0 0 0 0 0.6260 2.7262 2.1775 C 0 0 0 0 0 0 -1.1715 5.0752 1.2855 C 0 0 0 0 0 0 0.0546 5.4250 1.2289 N 0 0 0 0 0 0 0.2412 6.8159 1.2047 O 0 0 0 0 0 0 1.6333 7.0638 1.1212 C 0 0 0 0 0 0 -2.2753 6.1323 1.2946 C 0 0 0 0 0 0 -3.6978 5.5722 1.4781 C 0 0 1 0 0 0 -3.8398 4.4238 0.6498 O 0 0 0 0 0 0 -4.0046 5.2287 2.9566 C 0 0 0 0 0 0 -4.7218 6.5985 0.9508 C 0 0 0 0 0 0 -6.0466 6.1425 1.1999 O 0 0 0 0 0 0 -7.0985 6.9338 0.7964 C 0 0 0 0 0 0 -6.9577 8.1804 0.1397 C 0 0 0 0 0 0 -8.0938 8.9232 -0.2357 C 0 0 0 0 0 0 -9.3934 8.4387 0.0449 C 0 0 0 0 0 0 -9.5314 7.1914 0.6878 C 0 0 0 0 0 0 -8.3940 6.4514 1.0617 C 0 0 0 0 0 0 -10.5860 9.1209 -0.3208 N 0 0 0 0 0 0 -10.7569 10.4178 -0.6376 C 0 0 0 0 0 0 -9.8866 11.2805 -0.5433 O 0 0 0 0 0 0 -12.1530 10.8112 -1.0197 C 0 0 0 0 0 0 -12.6629 12.0718 -0.6506 C 0 0 0 0 0 0 -13.9687 12.4207 -1.0425 C 0 0 0 0 0 0 -14.7112 11.5018 -1.8026 C 0 0 0 0 0 0 -14.2287 10.3017 -2.1782 N 0 0 0 0 0 0 -12.9738 9.9777 -1.8068 C 0 0 0 0 0 0 -4.8829 1.8583 0.2581 C 0 0 0 0 0 0 -2.7172 -1.1085 1.6571 H 0 0 0 0 0 0 -4.2118 -0.5226 1.0000 H 0 0 0 0 0 0 -2.8608 -0.8571 -0.0880 H 0 0 0 0 0 0 -0.7608 -0.7364 1.3156 H 0 0 0 0 0 0 0.5114 0.3161 1.7072 H 0 0 0 0 0 0 1.3199 2.9554 1.3688 H 0 0 0 0 0 0 0.6504 3.5392 2.9025 H 0 0 0 0 0 0 1.0078 1.8603 2.7155 H 0 0 0 0 0 0 1.8133 8.1387 1.1003 H 0 0 0 0 0 0 2.1626 6.6528 1.9825 H 0 0 0 0 0 0 2.0589 6.6361 0.2118 H 0 0 0 0 0 0 -2.2134 6.6584 0.3413 H 0 0 0 0 0 0 -2.0708 6.8727 2.0687 H 0 0 0 0 0 0 -3.2748 4.5435 3.3868 H 0 0 0 0 0 0 -4.0103 6.1266 3.5746 H 0 0 0 0 0 0 -4.9826 4.7569 3.0548 H 0 0 0 0 0 0 -4.5685 7.5560 1.4518 H 0 0 0 0 0 0 -4.5740 6.7524 -0.1196 H 0 0 0 0 0 0 -5.9883 8.5927 -0.0929 H 0 0 0 0 0 0 -7.9404 9.8625 -0.7459 H 0 0 0 0 0 0 -10.5093 6.7895 0.9084 H 0 0 0 0 0 0 -8.5126 5.4999 1.5589 H 0 0 0 0 0 0 -11.4233 8.5631 -0.2997 H 0 0 0 0 0 0 -12.0656 12.7611 -0.0703 H 0 0 0 0 0 0 -14.3918 13.3765 -0.7705 H 0 0 0 0 0 0 -15.7165 11.7372 -2.1196 H 0 0 0 0 0 0 -12.6241 9.0127 -2.1440 H 0 0 0 0 0 0 -5.5083 1.5296 1.0879 H 0 0 0 0 0 0 -5.3315 2.7609 -0.1558 H 0 0 0 0 0 0 -4.9192 1.1055 -0.5290 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 35 1 0 0 0 4 16 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 6 9 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 43 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 44 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 14 48 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 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 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 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 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 M END > ZINC03913827 > 15_S_16_18_14_17 > -21.343 > 8.6936e-05 > 1 > 15_S_16_18_14_17 $$$$ ZINC03916369 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 -8.3901 4.0785 -5.2234 C 0 0 0 0 0 0 -8.5286 5.6034 -5.2670 C 0 0 0 0 0 0 -8.5356 6.1956 -3.8508 C 0 0 0 0 0 0 -7.4513 6.1741 -6.0628 N 0 0 0 0 0 0 -7.3441 7.4224 -6.5769 C 0 0 0 0 0 0 -8.4438 8.3157 -6.5683 C 0 0 0 0 0 0 -8.3213 9.5907 -7.1539 C 0 0 0 0 0 0 -7.1011 9.9624 -7.7442 C 0 0 0 0 0 0 -6.1263 7.8607 -7.1730 C 0 0 0 0 0 0 -5.0001 7.1088 -7.1977 N 0 0 0 0 0 0 -4.1778 7.0057 -8.4057 C 0 0 0 0 0 0 -3.4241 5.6664 -8.4810 C 0 0 0 0 0 0 -2.6674 5.4509 -7.2435 N 0 0 0 0 0 0 -3.5547 5.3928 -6.0736 C 0 0 0 0 0 0 -4.3391 6.7148 -5.9480 C 0 0 0 0 0 0 -1.3271 5.6538 -7.1944 C 0 0 0 0 0 0 -0.7049 6.1347 -8.1385 O 0 0 0 0 0 0 -0.5995 5.3088 -5.9271 C 0 0 0 0 0 0 0.2252 6.2738 -5.3117 C 0 0 0 0 0 0 0.9009 5.9702 -4.1139 C 0 0 0 0 0 0 0.7889 4.6888 -3.5339 C 0 0 0 0 0 0 -0.0163 3.7126 -4.1646 C 0 0 0 0 0 0 -0.6984 4.0180 -5.3593 C 0 0 0 0 0 0 1.4888 4.3956 -2.2386 C 0 0 0 0 0 0 1.6475 5.2733 -1.3934 O 0 0 0 0 0 0 1.9699 3.1559 -2.1169 N 0 0 0 0 0 0 2.4712 2.5272 -0.9049 C 0 0 2 0 0 0 3.3573 3.0817 -0.5900 H 0 0 0 0 0 0 2.9016 1.0868 -1.2553 C 0 0 0 0 0 0 2.0465 0.5136 -2.2407 O 0 0 0 0 0 0 1.4715 2.5650 0.2495 C 0 0 0 0 0 0 0.1728 2.0335 0.0871 C 0 0 0 0 0 0 -0.7463 2.0603 1.1540 C 0 0 0 0 0 0 -0.3731 2.6220 2.3899 C 0 0 0 0 0 0 0.9184 3.1570 2.5574 C 0 0 0 0 0 0 1.8383 3.1282 1.4911 C 0 0 0 0 0 0 -7.4597 3.7665 -4.7470 H 0 0 0 0 0 0 -9.2088 3.6303 -4.6580 H 0 0 0 0 0 0 -8.4199 3.6445 -6.2237 H 0 0 0 0 0 0 -9.4826 5.8270 -5.7479 H 0 0 0 0 0 0 -9.3478 5.7726 -3.2573 H 0 0 0 0 0 0 -7.6053 5.9832 -3.3223 H 0 0 0 0 0 0 -8.6741 7.2764 -3.8549 H 0 0 0 0 0 0 -6.7227 5.5164 -6.3058 H 0 0 0 0 0 0 -9.3881 8.0320 -6.1288 H 0 0 0 0 0 0 -9.1616 10.2738 -7.1520 H 0 0 0 0 0 0 -6.9266 10.9250 -8.2139 H 0 0 0 0 0 0 -3.4623 7.8295 -8.4187 H 0 0 0 0 0 0 -4.8048 7.1199 -9.2918 H 0 0 0 0 0 0 -2.7867 5.6428 -9.3679 H 0 0 0 0 0 0 -4.1286 4.8436 -8.6114 H 0 0 0 0 0 0 -4.2418 4.5542 -6.1954 H 0 0 0 0 0 0 -3.0335 5.2082 -5.1346 H 0 0 0 0 0 0 -3.6524 7.5149 -5.6665 H 0 0 0 0 0 0 -5.0560 6.6410 -5.1293 H 0 0 0 0 0 0 0.3355 7.2550 -5.7522 H 0 0 0 0 0 0 1.5149 6.7218 -3.6355 H 0 0 0 0 0 0 -0.1221 2.7280 -3.7299 H 0 0 0 0 0 0 -1.3021 3.2574 -5.8339 H 0 0 0 0 0 0 1.8172 2.4978 -2.8680 H 0 0 0 0 0 0 2.9459 0.4627 -0.3607 H 0 0 0 0 0 0 3.9094 1.1029 -1.6733 H 0 0 0 0 0 0 2.2690 -0.4030 -2.3295 H 0 0 0 0 0 0 -0.1154 1.5984 -0.8589 H 0 0 0 0 0 0 -1.7368 1.6492 1.0252 H 0 0 0 0 0 0 -1.0771 2.6448 3.2092 H 0 0 0 0 0 0 1.2034 3.5935 3.5039 H 0 0 0 0 0 0 2.8230 3.5505 1.6303 H 0 0 0 0 0 0 -6.0671 9.0923 -7.7300 N 0 3 0 0 0 0 -5.1856 9.3980 -8.1464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 8 69 2 0 0 0 9 10 1 0 0 0 9 69 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 54 1 0 0 0 15 55 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 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 31 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 63 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 35 2 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 36 68 1 0 0 0 69 70 1 0 0 0 M CHG 1 69 1 M END > ZINC03916369 > 27_S_26_29_31_28 > 46.7965 > 4.64043e-05 > 1 > 27_S_26_29_31_28 $$$$ ZINC03917815 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.1934 -1.2913 1.5711 C 0 0 0 0 0 0 -0.0166 -0.5081 1.0148 C 0 0 0 0 0 0 -0.0384 0.8951 0.9544 C 0 0 0 0 0 0 0.9860 1.6027 0.4560 N 0 0 0 0 0 0 2.0215 0.9095 0.0127 C 0 0 0 0 0 0 2.1598 -0.4045 0.0204 N 0 0 0 0 0 0 1.1409 -1.1216 0.5176 C 0 0 0 0 0 0 1.2491 -2.4613 0.5284 N 0 0 0 0 0 0 1.9675 -3.3487 -0.1950 C 0 0 0 0 0 0 3.3760 -3.2280 -0.2393 C 0 0 0 0 0 0 4.1594 -4.1411 -0.9703 C 0 0 0 0 0 0 3.5454 -5.1985 -1.6650 C 0 0 0 0 0 0 2.1458 -5.3417 -1.6215 C 0 0 0 0 0 0 1.3546 -4.4288 -0.8922 C 0 0 0 0 0 0 -0.4305 -4.7274 -0.8754 S 0 0 0 0 0 0 -1.1386 -3.5557 -1.4056 O 0 0 0 0 0 0 -0.7003 -6.0739 -1.3972 O 0 0 0 0 0 0 -0.8156 -4.7982 0.7833 N 0 0 0 0 0 0 3.1020 1.5851 -0.5019 N 0 0 0 0 0 0 3.4574 2.8825 -0.6012 C 0 0 0 0 0 0 2.5230 3.8887 -0.9182 C 0 0 0 0 0 0 2.9318 5.2287 -1.0352 C 0 0 0 0 0 0 4.2882 5.5880 -0.8430 C 0 0 0 0 0 0 5.2344 4.5847 -0.5332 C 0 0 0 0 0 0 4.8103 3.2361 -0.4189 C 0 0 0 0 0 0 6.5414 4.9946 -0.3600 O 0 0 0 0 0 0 7.5209 4.0262 -0.0199 C 0 0 0 0 0 0 8.8676 4.7404 0.1354 C 0 0 0 0 0 0 9.9263 3.8098 0.4704 N 0 0 0 0 0 0 10.3677 3.4586 1.7408 C 0 0 0 0 0 0 11.3781 2.5403 1.5670 C 0 0 0 0 0 0 11.5695 2.3136 0.2067 N 0 0 0 0 0 0 10.6795 3.1009 -0.3817 C 0 0 0 0 0 0 4.7572 6.8816 -0.9426 O 0 0 0 0 0 0 3.8310 7.9154 -1.2394 C 0 0 0 0 0 0 -1.6621 -1.8786 0.7804 H 0 0 0 0 0 0 -0.8673 -1.9669 2.3626 H 0 0 0 0 0 0 -1.9488 -0.6244 1.9879 H 0 0 0 0 0 0 -0.8883 1.4588 1.3099 H 0 0 0 0 0 0 0.3622 -2.8463 0.8266 H 0 0 0 0 0 0 3.8655 -2.4228 0.2898 H 0 0 0 0 0 0 5.2336 -4.0261 -0.9968 H 0 0 0 0 0 0 4.1457 -5.8991 -2.2283 H 0 0 0 0 0 0 1.6732 -6.1553 -2.1520 H 0 0 0 0 0 0 -0.4314 -5.6628 1.1608 H 0 0 0 0 0 0 -1.8310 -4.8184 0.8594 H 0 0 0 0 0 0 3.8379 0.9312 -0.7060 H 0 0 0 0 0 0 1.4832 3.6408 -1.0753 H 0 0 0 0 0 0 2.1792 5.9626 -1.2754 H 0 0 0 0 0 0 5.5152 2.4553 -0.1822 H 0 0 0 0 0 0 7.2561 3.5306 0.9158 H 0 0 0 0 0 0 7.5907 3.2693 -0.8029 H 0 0 0 0 0 0 9.1319 5.2548 -0.7894 H 0 0 0 0 0 0 8.8063 5.5006 0.9148 H 0 0 0 0 0 0 9.9428 3.8754 2.6425 H 0 0 0 0 0 0 11.9756 2.0287 2.3084 H 0 0 0 0 0 0 10.5703 3.1582 -1.4554 H 0 0 0 0 0 0 3.3608 7.7627 -2.2117 H 0 0 0 0 0 0 3.0602 7.9932 -0.4714 H 0 0 0 0 0 0 4.3573 8.8692 -1.2748 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 39 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 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 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 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 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 34 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 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 33 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03917815 > -99.0415 > 0.000106482 > 1 $$$$ ZINC03917815 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.7720 -1.3589 2.1006 C 0 0 0 0 0 0 0.3340 -0.6103 1.3761 C 0 0 0 0 0 0 0.3901 0.7929 1.3886 C 0 0 0 0 0 0 1.3519 1.4717 0.7446 N 0 0 0 0 0 0 2.2381 0.7494 0.0812 C 0 0 0 0 0 0 2.2997 -0.5678 0.0056 N 0 0 0 0 0 0 1.3382 -1.2558 0.6423 C 0 0 0 0 0 0 1.3555 -2.5965 0.5593 N 0 0 0 0 0 0 1.8449 -3.4569 -0.3600 C 0 0 0 0 0 0 3.2358 -3.4736 -0.6128 C 0 0 0 0 0 0 3.7906 -4.3664 -1.5496 C 0 0 0 0 0 0 2.9603 -5.2629 -2.2462 C 0 0 0 0 0 0 1.5742 -5.2651 -2.0006 C 0 0 0 0 0 0 1.0116 -4.3721 -1.0641 C 0 0 0 0 0 0 -0.7766 -4.4722 -0.8068 S 0 0 0 0 0 0 -1.3882 -3.1594 -1.0478 O 0 0 0 0 0 0 -1.2916 -5.6806 -1.4637 O 0 0 0 0 0 0 -0.9279 -4.7630 0.8654 N 0 0 0 0 0 0 3.2398 1.4020 -0.5965 N 0 0 0 0 0 0 3.5808 2.6965 -0.7524 C 0 0 0 0 0 0 2.6110 3.6841 -1.0166 C 0 0 0 0 0 0 2.9916 5.0244 -1.2039 C 0 0 0 0 0 0 4.3541 5.4024 -1.1271 C 0 0 0 0 0 0 5.3318 4.4187 -0.8571 C 0 0 0 0 0 0 4.9394 3.0674 -0.6842 C 0 0 0 0 0 0 6.6415 4.8459 -0.7881 O 0 0 0 0 0 0 7.5933 4.0063 -0.1627 C 0 0 0 0 0 0 8.8570 4.8487 0.0486 C 0 0 0 0 0 0 9.9317 4.0895 0.6949 N 0 0 0 0 0 0 10.1070 3.8799 2.0405 C 0 0 0 0 0 0 11.2431 3.1216 2.1751 C 0 0 0 0 0 0 10.9142 3.4910 0.0056 C 0 0 0 0 0 0 4.8011 6.6968 -1.2932 O 0 0 0 0 0 0 3.8466 7.7055 -1.5927 C 0 0 0 0 0 0 -1.4369 -1.8372 1.3805 H 0 0 0 0 0 0 -0.3570 -2.1251 2.7563 H 0 0 0 0 0 0 -1.3704 -0.6826 2.7120 H 0 0 0 0 0 0 -0.3428 1.3796 1.9226 H 0 0 0 0 0 0 0.5000 -2.9413 0.9762 H 0 0 0 0 0 0 3.8853 -2.7903 -0.0849 H 0 0 0 0 0 0 4.8552 -4.3617 -1.7333 H 0 0 0 0 0 0 3.3834 -5.9484 -2.9672 H 0 0 0 0 0 0 0.9358 -5.9535 -2.5350 H 0 0 0 0 0 0 -0.6277 -5.7193 1.0473 H 0 0 0 0 0 0 -1.9154 -4.6743 1.0998 H 0 0 0 0 0 0 3.8861 0.7314 -0.9744 H 0 0 0 0 0 0 1.5649 3.4184 -1.0790 H 0 0 0 0 0 0 2.2123 5.7432 -1.4030 H 0 0 0 0 0 0 5.6715 2.2998 -0.4933 H 0 0 0 0 0 0 7.2183 3.6456 0.7970 H 0 0 0 0 0 0 7.8087 3.1448 -0.7965 H 0 0 0 0 0 0 9.2210 5.2353 -0.9048 H 0 0 0 0 0 0 8.6315 5.7152 0.6725 H 0 0 0 0 0 0 9.4287 4.2777 2.7881 H 0 0 0 0 0 0 11.7363 2.7366 3.0607 H 0 0 0 0 0 0 11.0364 3.4898 -1.0669 H 0 0 0 0 0 0 3.3243 7.4965 -2.5274 H 0 0 0 0 0 0 3.1186 7.8177 -0.7882 H 0 0 0 0 0 0 4.3575 8.6612 -1.7088 H 0 0 0 0 0 0 11.7137 2.9008 0.9051 N 0 3 0 0 0 0 12.5506 2.3709 0.6791 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 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 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 15 17 2 0 0 0 15 18 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 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 33 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 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 29 32 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 60 1 0 0 0 32 56 1 0 0 0 32 60 2 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03917815 > -66.5314 > 9.80421e-05 > 1 $$$$ ZINC03917815 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.7720 -1.3589 2.1006 C 0 0 0 0 0 0 0.3340 -0.6103 1.3761 C 0 0 0 0 0 0 0.3901 0.7929 1.3886 C 0 0 0 0 0 0 1.3519 1.4717 0.7446 N 0 0 0 0 0 0 2.2381 0.7494 0.0812 C 0 0 0 0 0 0 2.2997 -0.5678 0.0056 N 0 0 0 0 0 0 1.3382 -1.2558 0.6423 C 0 0 0 0 0 0 1.3555 -2.5965 0.5593 N 0 0 0 0 0 0 1.8449 -3.4569 -0.3600 C 0 0 0 0 0 0 3.2358 -3.4736 -0.6128 C 0 0 0 0 0 0 3.7906 -4.3664 -1.5496 C 0 0 0 0 0 0 2.9603 -5.2629 -2.2462 C 0 0 0 0 0 0 1.5742 -5.2651 -2.0006 C 0 0 0 0 0 0 1.0116 -4.3721 -1.0641 C 0 0 0 0 0 0 -0.7766 -4.4722 -0.8068 S 0 0 0 0 0 0 -1.3882 -3.1594 -1.0478 O 0 0 0 0 0 0 -1.2916 -5.6806 -1.4637 O 0 0 0 0 0 0 -0.9279 -4.7630 0.8654 N 0 0 0 0 0 0 3.2398 1.4020 -0.5965 N 0 0 0 0 0 0 3.5808 2.6965 -0.7524 C 0 0 0 0 0 0 2.6110 3.6841 -1.0166 C 0 0 0 0 0 0 2.9916 5.0244 -1.2039 C 0 0 0 0 0 0 4.3541 5.4024 -1.1271 C 0 0 0 0 0 0 5.3318 4.4187 -0.8571 C 0 0 0 0 0 0 4.9394 3.0674 -0.6842 C 0 0 0 0 0 0 6.6415 4.8459 -0.7881 O 0 0 0 0 0 0 7.5933 4.0063 -0.1627 C 0 0 0 0 0 0 8.8570 4.8487 0.0486 C 0 0 0 0 0 0 9.9317 4.0895 0.6949 N 0 0 0 0 0 0 10.1070 3.8799 2.0405 C 0 0 0 0 0 0 11.2431 3.1216 2.1751 C 0 0 0 0 0 0 10.9142 3.4910 0.0056 C 0 0 0 0 0 0 4.8011 6.6968 -1.2932 O 0 0 0 0 0 0 3.8466 7.7055 -1.5927 C 0 0 0 0 0 0 -1.4369 -1.8372 1.3805 H 0 0 0 0 0 0 -0.3570 -2.1251 2.7563 H 0 0 0 0 0 0 -1.3704 -0.6826 2.7120 H 0 0 0 0 0 0 -0.3428 1.3796 1.9226 H 0 0 0 0 0 0 0.5000 -2.9413 0.9762 H 0 0 0 0 0 0 3.8853 -2.7903 -0.0849 H 0 0 0 0 0 0 4.8552 -4.3617 -1.7333 H 0 0 0 0 0 0 3.3834 -5.9484 -2.9672 H 0 0 0 0 0 0 0.9358 -5.9535 -2.5350 H 0 0 0 0 0 0 -0.6277 -5.7193 1.0473 H 0 0 0 0 0 0 -1.9154 -4.6743 1.0998 H 0 0 0 0 0 0 3.8861 0.7314 -0.9744 H 0 0 0 0 0 0 1.5649 3.4184 -1.0790 H 0 0 0 0 0 0 2.2123 5.7432 -1.4030 H 0 0 0 0 0 0 5.6715 2.2998 -0.4933 H 0 0 0 0 0 0 7.2183 3.6456 0.7970 H 0 0 0 0 0 0 7.8087 3.1448 -0.7965 H 0 0 0 0 0 0 9.2210 5.2353 -0.9048 H 0 0 0 0 0 0 8.6315 5.7152 0.6725 H 0 0 0 0 0 0 9.4287 4.2777 2.7881 H 0 0 0 0 0 0 11.7363 2.7366 3.0607 H 0 0 0 0 0 0 11.0364 3.4898 -1.0669 H 0 0 0 0 0 0 3.3243 7.4965 -2.5274 H 0 0 0 0 0 0 3.1186 7.8177 -0.7882 H 0 0 0 0 0 0 4.3575 8.6612 -1.7088 H 0 0 0 0 0 0 11.7137 2.9008 0.9051 N 0 3 0 0 0 0 12.5506 2.3709 0.6791 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 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 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 15 17 2 0 0 0 15 18 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 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 33 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 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 29 32 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 60 1 0 0 0 32 56 1 0 0 0 32 60 2 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03917815 > -66.5314 > 9.80421e-05 > 1 $$$$ ZINC03918902 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 8.4247 9.2940 3.5773 C 0 0 0 0 0 0 6.9346 8.9929 3.3616 C 0 0 0 0 0 0 6.6636 8.5318 1.9585 C 0 0 0 0 0 0 6.7578 7.3200 1.5570 N 0 0 0 0 0 0 6.4616 7.2125 0.2652 N 0 0 0 0 0 0 6.1155 8.3527 -0.4598 C 0 0 0 0 0 0 5.8220 8.3027 -1.7217 N 0 0 0 0 0 0 5.4692 9.4463 -2.4284 C 0 0 0 0 0 0 5.5614 10.6176 -2.0484 O 0 0 0 0 0 0 4.9210 9.1885 -3.8164 C 0 0 0 0 0 0 4.6428 10.2711 -4.6814 C 0 0 0 0 0 0 4.1345 10.0139 -5.9650 C 0 0 0 0 0 0 3.9179 8.6822 -6.3502 C 0 0 0 0 0 0 4.2207 7.6642 -5.4327 C 0 0 0 0 0 0 4.7072 7.9068 -4.2035 N 0 0 0 0 0 0 6.1820 9.7196 0.7380 S 0 0 0 0 0 0 6.4255 5.8569 -0.2760 C 0 0 0 0 0 0 5.0394 5.2371 -0.2698 C 0 0 0 0 0 0 4.2385 5.2812 -1.4283 C 0 0 0 0 0 0 2.9514 4.7114 -1.4190 C 0 0 0 0 0 0 2.4451 4.0897 -0.2573 C 0 0 0 0 0 0 3.2509 4.0608 0.9026 C 0 0 0 0 0 0 4.5398 4.6277 0.8979 C 0 0 0 0 0 0 1.0884 3.5178 -0.2505 C 0 0 0 0 0 0 -0.0024 4.3953 -0.4467 C 0 0 0 0 0 0 -1.3307 3.9314 -0.4040 C 0 0 0 0 0 0 -1.5911 2.5729 -0.1548 C 0 0 0 0 0 0 -0.5187 1.6818 0.0352 C 0 0 0 0 0 0 0.8167 2.1402 -0.0306 C 0 0 0 0 0 0 2.1479 0.9309 0.1876 S 0 0 0 0 0 0 3.2885 1.2603 -0.6796 O 0 0 0 0 0 0 2.3569 0.7379 1.6311 O 0 0 0 0 0 0 1.5126 -0.5559 -0.3909 N 0 0 0 0 0 0 1.0937 -0.8027 -1.6917 C 0 0 0 0 0 0 0.7905 0.1353 -2.4267 O 0 0 0 0 0 0 1.0249 -2.0786 -2.1026 O 0 0 0 0 0 0 0.6280 -2.3662 -3.4344 C 0 0 0 0 0 0 0.6444 -3.8820 -3.6521 C 0 0 0 0 0 0 8.7736 10.0819 2.9086 H 0 0 0 0 0 0 8.6091 9.6229 4.6001 H 0 0 0 0 0 0 9.0374 8.4087 3.4003 H 0 0 0 0 0 0 6.3417 9.8817 3.5796 H 0 0 0 0 0 0 6.6081 8.2272 4.0664 H 0 0 0 0 0 0 4.8168 11.2898 -4.3665 H 0 0 0 0 0 0 3.9146 10.8257 -6.6427 H 0 0 0 0 0 0 3.5286 8.4411 -7.3278 H 0 0 0 0 0 0 4.0676 6.6271 -5.6927 H 0 0 0 0 0 0 7.1004 5.2142 0.2907 H 0 0 0 0 0 0 6.8104 5.8614 -1.2970 H 0 0 0 0 0 0 4.6059 5.7595 -2.3263 H 0 0 0 0 0 0 2.3504 4.7505 -2.3157 H 0 0 0 0 0 0 2.8818 3.5952 1.8051 H 0 0 0 0 0 0 5.1441 4.5956 1.7928 H 0 0 0 0 0 0 0.1864 5.4454 -0.6200 H 0 0 0 0 0 0 -2.1486 4.6219 -0.5536 H 0 0 0 0 0 0 -2.6095 2.2140 -0.1133 H 0 0 0 0 0 0 -0.7227 0.6401 0.2266 H 0 0 0 0 0 0 1.8318 -1.3220 0.1922 H 0 0 0 0 0 0 -0.3722 -1.9701 -3.6164 H 0 0 0 0 0 0 1.3065 -1.8780 -4.1358 H 0 0 0 0 0 0 0.3435 -4.1298 -4.6700 H 0 0 0 0 0 0 1.6423 -4.2902 -3.4901 H 0 0 0 0 0 0 -0.0408 -4.3843 -2.9689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 16 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 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 17 18 1 0 0 0 17 48 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 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 24 29 2 0 0 0 24 25 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 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03918902 > -29.0663 > 7.90028e-05 > 1 $$$$ ZINC03919168 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 7.6174 -2.2713 3.7453 C 0 0 0 0 0 0 6.8694 -1.6100 2.5822 C 0 0 0 0 0 0 7.8253 -0.9091 1.6016 C 0 0 0 0 0 0 7.1322 -0.2294 0.4539 C 0 0 0 0 0 0 5.6017 0.9426 -0.6430 C 0 0 0 0 0 0 6.5749 0.5779 -1.5355 C 0 0 0 0 0 0 7.5503 -0.0924 -0.8277 N 0 0 0 0 0 0 8.9121 -0.4834 -1.2700 C 0 0 0 0 0 0 9.8663 0.4837 -0.5977 C 0 0 0 0 0 0 10.6793 0.0442 0.4679 C 0 0 0 0 0 0 11.1359 0.9772 1.4166 C 0 0 0 0 0 0 10.8037 2.3403 1.2848 C 0 0 0 0 0 0 10.1919 2.7904 0.1000 C 0 0 0 0 0 0 9.7283 1.8657 -0.8482 C 0 0 0 0 0 0 10.9496 3.2544 2.4209 C 0 0 0 0 0 0 12.2020 3.8407 2.7033 C 0 0 0 0 0 0 12.3561 4.7091 3.8001 C 0 0 0 0 0 0 11.2536 4.9929 4.6258 C 0 0 0 0 0 0 10.0035 4.4071 4.3488 C 0 0 0 0 0 0 9.8293 3.5374 3.2514 C 0 0 0 0 0 0 8.4850 2.9530 3.0245 C 0 0 0 0 0 0 6.7371 1.8425 3.3479 N 0 0 0 0 0 0 6.4985 2.7549 2.3984 N 0 0 0 0 0 0 7.6135 3.4468 2.1323 N 0 0 0 0 0 0 6.6525 0.9252 -2.9743 C 0 0 0 0 0 0 5.7197 1.3786 -3.6301 O 0 0 0 0 0 0 4.3920 1.7563 -0.8337 C 0 0 0 0 0 0 3.2967 1.2620 -1.5753 C 0 0 0 0 0 0 2.1354 2.0401 -1.7503 C 0 0 0 0 0 0 2.0545 3.3254 -1.1789 C 0 0 0 0 0 0 0.8965 4.1124 -1.3429 C 0 0 0 0 0 0 0.8082 5.3976 -0.7706 C 0 0 0 0 0 0 1.9068 5.8925 -0.0238 C 0 0 0 0 0 0 3.0673 5.1117 0.1415 C 0 0 0 0 0 0 3.1457 3.8292 -0.4345 C 0 0 0 0 0 0 4.3055 3.0471 -0.2710 C 0 0 0 0 0 0 -0.3622 6.0935 -0.9818 O 0 0 0 0 0 0 -0.4870 7.3836 -0.4015 C 0 0 0 0 0 0 8.1775 -1.5281 4.3163 H 0 0 0 0 0 0 6.9219 -2.7536 4.4328 H 0 0 0 0 0 0 8.3208 -3.0271 3.3956 H 0 0 0 0 0 0 6.1636 -0.8892 2.9971 H 0 0 0 0 0 0 6.2776 -2.3601 2.0571 H 0 0 0 0 0 0 8.5197 -1.6412 1.1952 H 0 0 0 0 0 0 8.4127 -0.1449 2.1103 H 0 0 0 0 0 0 9.1033 -1.5168 -0.9793 H 0 0 0 0 0 0 9.0087 -0.4278 -2.3524 H 0 0 0 0 0 0 10.8207 -1.0081 0.6673 H 0 0 0 0 0 0 11.6236 0.6335 2.3178 H 0 0 0 0 0 0 9.9443 3.8376 -0.0054 H 0 0 0 0 0 0 9.1292 2.2343 -1.6668 H 0 0 0 0 0 0 13.0493 3.6205 2.0710 H 0 0 0 0 0 0 13.3178 5.1547 4.0086 H 0 0 0 0 0 0 11.3615 5.6560 5.4715 H 0 0 0 0 0 0 9.1507 4.6153 4.9788 H 0 0 0 0 0 0 7.6192 0.7423 -3.4396 H 0 0 0 0 0 0 3.3431 0.2800 -2.0225 H 0 0 0 0 0 0 1.3082 1.6478 -2.3240 H 0 0 0 0 0 0 0.0598 3.7342 -1.9112 H 0 0 0 0 0 0 1.8868 6.8686 0.4356 H 0 0 0 0 0 0 3.8961 5.5000 0.7174 H 0 0 0 0 0 0 5.1381 3.4497 0.2890 H 0 0 0 0 0 0 -1.4640 7.7973 -0.6508 H 0 0 0 0 0 0 -0.4155 7.3402 0.6862 H 0 0 0 0 0 0 0.2691 8.0689 -0.7871 H 0 0 0 0 0 0 8.0077 1.9418 3.7634 N 0 5 0 0 0 0 6.0025 0.4789 0.5750 N 0 3 0 0 0 0 5.6645 0.8277 1.4746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 7 1 0 0 0 4 67 2 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 5 67 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 8 46 1 0 0 0 8 47 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 51 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 21 24 2 0 0 0 21 66 1 0 0 0 22 23 2 0 0 0 22 66 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 27 36 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 37 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 67 68 1 0 0 0 M CHG 2 66 -1 67 1 M END > ZINC03919168 > -18.6667 > 7.35726e-05 > 1 $$$$ ZINC03923150 3D Structure written by MMmdl. 75 80 0 0 1 0 999 V2000 5.9323 5.5265 1.5286 C 0 0 0 0 0 0 4.4024 5.3941 1.5989 C 0 0 1 0 0 0 4.0032 5.9536 0.7530 H 0 0 0 0 0 0 3.9545 3.9027 1.4721 C 0 0 1 0 0 0 4.7384 3.3108 1.9500 H 0 0 0 0 0 0 2.6707 3.5973 2.2963 C 0 0 0 0 0 0 2.4992 4.5853 3.4574 C 0 0 1 0 0 0 1.7649 4.2550 4.1932 H 0 0 0 0 0 0 3.8146 5.0569 4.0988 C 0 0 0 0 0 0 3.8479 6.0170 2.8975 C 0 0 2 0 0 0 4.3098 6.9750 3.1414 H 0 0 0 0 0 0 2.3013 6.0735 3.0608 C 0 0 0 0 0 0 1.4622 6.3752 1.8072 C 0 0 0 0 0 0 1.7278 7.0293 4.1308 C 0 0 0 0 0 0 3.8692 3.4222 0.0049 C 0 0 0 0 0 0 3.6637 1.9710 -0.0844 N 0 0 0 0 0 0 2.4353 1.3239 -0.2648 C 0 0 0 0 0 0 1.2544 1.9583 -0.4717 C 0 0 0 0 0 0 -0.0434 1.2772 -0.6987 C 0 0 0 0 0 0 -0.1082 0.1772 -1.2511 O 0 0 0 0 0 0 -1.2879 2.0035 -0.2914 C 0 0 0 0 0 0 -1.2669 3.1265 0.5732 C 0 0 0 0 0 0 -2.4622 3.7856 0.9240 C 0 0 0 0 0 0 -3.6966 3.3334 0.4173 C 0 0 0 0 0 0 -3.7303 2.2162 -0.4401 C 0 0 0 0 0 0 -2.5347 1.5572 -0.7897 C 0 0 0 0 0 0 -4.9292 4.0146 0.7805 C 0 0 0 0 0 0 -5.9089 4.5573 1.0696 N 0 0 0 0 0 0 2.6335 -0.0459 -0.2250 N 0 0 0 0 0 0 4.0583 -0.3359 -0.0884 C 0 0 0 0 0 0 4.6580 1.0711 -0.0447 C 0 0 0 0 0 0 5.8678 1.3095 -0.0182 O 0 0 0 0 0 0 4.6284 -1.1115 -1.3111 C 0 0 0 0 0 0 3.9574 -0.8045 -2.6199 C 0 0 0 0 0 0 4.3493 0.0618 -3.6165 C 0 0 0 0 0 0 3.3545 -0.0113 -4.5797 N 0 0 0 0 0 0 3.3159 0.4953 -5.4523 H 0 0 0 0 0 0 2.4403 -0.8833 -4.1471 C 0 0 0 0 0 0 2.7452 -1.4054 -2.9666 N 0 0 0 0 0 0 4.3733 -1.0967 1.2286 C 0 0 0 0 0 0 3.8379 -0.4785 2.4937 C 0 0 0 0 0 0 2.6063 -0.6454 3.0887 C 0 0 0 0 0 0 2.6397 0.1279 4.2389 N 0 0 0 0 0 0 1.9003 0.2373 4.9174 H 0 0 0 0 0 0 3.8400 0.7095 4.2940 C 0 0 0 0 0 0 4.6120 0.3944 3.2628 N 0 0 0 0 0 0 6.3292 5.1072 0.6042 H 0 0 0 0 0 0 6.2373 6.5722 1.5712 H 0 0 0 0 0 0 6.4139 5.0089 2.3589 H 0 0 0 0 0 0 1.7923 3.6418 1.6612 H 0 0 0 0 0 0 2.7046 2.5717 2.6591 H 0 0 0 0 0 0 3.7304 5.5243 5.0790 H 0 0 0 0 0 0 4.6098 4.3104 4.1136 H 0 0 0 0 0 0 0.4051 6.1669 1.9754 H 0 0 0 0 0 0 1.5458 7.4227 1.5155 H 0 0 0 0 0 0 1.7574 5.7910 0.9381 H 0 0 0 0 0 0 2.1752 6.9234 5.1166 H 0 0 0 0 0 0 1.8671 8.0720 3.8435 H 0 0 0 0 0 0 0.6572 6.8740 4.2689 H 0 0 0 0 0 0 4.8018 3.6643 -0.5068 H 0 0 0 0 0 0 3.1073 3.9748 -0.5399 H 0 0 0 0 0 0 1.2153 3.0338 -0.4887 H 0 0 0 0 0 0 -0.3451 3.4922 0.9970 H 0 0 0 0 0 0 -2.4295 4.6381 1.5884 H 0 0 0 0 0 0 -4.6728 1.8595 -0.8319 H 0 0 0 0 0 0 -2.5792 0.7002 -1.4486 H 0 0 0 0 0 0 2.1442 -0.5942 -0.9346 H 0 0 0 0 0 0 5.7047 -0.9513 -1.3944 H 0 0 0 0 0 0 4.5273 -2.1812 -1.1275 H 0 0 0 0 0 0 5.2165 0.7020 -3.7059 H 0 0 0 0 0 0 1.5458 -1.1394 -4.6971 H 0 0 0 0 0 0 3.9801 -2.1100 1.1495 H 0 0 0 0 0 0 5.4541 -1.2174 1.3179 H 0 0 0 0 0 0 1.7469 -1.2281 2.7872 H 0 0 0 0 0 0 4.1478 1.3790 5.0847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 6 51 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 52 1 0 0 0 9 53 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 13 54 1 0 0 0 13 55 1 0 0 0 13 56 1 0 0 0 14 57 1 0 0 0 14 58 1 0 0 0 14 59 1 0 0 0 15 16 1 0 0 0 15 60 1 0 0 0 15 61 1 0 0 0 16 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 62 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 63 1 0 0 0 23 24 1 0 0 0 23 64 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 65 1 0 0 0 26 66 1 0 0 0 27 28 3 0 0 0 29 30 1 0 0 0 29 67 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 40 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 33 68 1 0 0 0 33 69 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 70 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 39 2 0 0 0 38 71 1 0 0 0 40 41 1 0 0 0 40 72 1 0 0 0 40 73 1 0 0 0 41 46 1 0 0 0 41 42 2 0 0 0 42 43 1 0 0 0 42 74 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 45 46 2 0 0 0 45 75 1 0 0 0 M END > ZINC03923150 > 2_R_4_10_1_3 > 4_R_15_2_6_5 > 7_R_12_6_9_8 > 10_S_12_2_9_11 > 87.5593 > 7.69855e-05 > 1 > 2_R_4_10_1_3 > 4_R_15_2_6_5 > 7_R_12_6_9_8 > 10_S_12_2_9_11 $$$$ ZINC03923150 3D Structure written by MMmdl. 77 82 0 0 1 0 999 V2000 5.8651 5.5405 1.4823 C 0 0 0 0 0 0 4.3420 5.3720 1.6051 C 0 0 1 0 0 0 3.9014 5.9537 0.7949 H 0 0 0 0 0 0 3.9150 3.8778 1.4503 C 0 0 1 0 0 0 4.7159 3.2991 1.9115 H 0 0 0 0 0 0 2.6425 3.5396 2.2828 C 0 0 0 0 0 0 2.5069 4.4733 3.4916 C 0 0 1 0 0 0 1.7925 4.1155 4.2346 H 0 0 0 0 0 0 3.8384 4.9358 4.1111 C 0 0 0 0 0 0 3.8261 5.9383 2.9448 C 0 0 2 0 0 0 4.2846 6.8935 3.2084 H 0 0 0 0 0 0 2.2856 5.9742 3.1619 C 0 0 0 0 0 0 1.4053 6.3294 1.9506 C 0 0 0 0 0 0 1.7430 6.8844 4.2882 C 0 0 0 0 0 0 3.8294 3.4156 -0.0226 C 0 0 0 0 0 0 3.5703 1.9744 -0.1189 N 0 0 0 0 0 0 2.3103 1.3832 -0.2482 C 0 0 0 0 0 0 1.1695 2.0406 -0.5716 C 0 0 0 0 0 0 -0.0988 1.3394 -0.8689 C 0 0 0 0 0 0 -0.0589 0.2350 -1.4290 O 0 0 0 0 0 0 -1.3828 2.0163 -0.5235 C 0 0 0 0 0 0 -1.4278 3.2024 0.2522 C 0 0 0 0 0 0 -2.6615 3.8129 0.5552 C 0 0 0 0 0 0 -3.8663 3.2494 0.0906 C 0 0 0 0 0 0 -3.8321 2.0702 -0.6791 C 0 0 0 0 0 0 -2.5993 1.4585 -0.9829 C 0 0 0 0 0 0 -5.1380 3.8806 0.4080 C 0 0 0 0 0 0 -6.1470 4.3824 0.6616 N 0 0 0 0 0 0 2.4416 0.0238 -0.0285 N 0 0 0 0 0 0 3.8415 -0.3588 0.0045 C 0 0 0 0 0 0 4.5112 1.0206 -0.0072 C 0 0 0 0 0 0 5.7155 1.1803 0.1855 O 0 0 0 0 0 0 4.2438 -1.1789 -1.2613 C 0 0 0 0 0 0 3.7806 -0.6495 -2.6050 C 0 0 0 0 0 0 4.5136 -0.3112 -3.7203 C 0 0 0 0 0 0 3.6239 0.0598 -4.6977 N 0 0 0 0 0 0 3.8724 0.3464 -5.6428 H 0 0 0 0 0 0 2.3725 -0.0273 -4.2355 C 0 0 0 0 0 0 4.2289 -1.1200 1.3124 C 0 0 0 0 0 0 4.0195 -0.3704 2.6104 C 0 0 0 0 0 0 2.9871 -0.3841 3.5208 C 0 0 0 0 0 0 3.3357 0.4668 4.5414 N 0 0 0 0 0 0 2.7758 0.6556 5.3709 H 0 0 0 0 0 0 4.5361 1.0056 4.3016 C 0 0 0 0 0 0 6.2388 5.1710 0.5276 H 0 0 0 0 0 0 6.1437 6.5932 1.5491 H 0 0 0 0 0 0 6.3949 5.0150 2.2769 H 0 0 0 0 0 0 1.7493 3.6252 1.6673 H 0 0 0 0 0 0 2.6692 2.4997 2.6022 H 0 0 0 0 0 0 3.7816 5.3769 5.1063 H 0 0 0 0 0 0 4.6503 4.2106 4.0781 H 0 0 0 0 0 0 0.3548 6.1059 2.1403 H 0 0 0 0 0 0 1.4696 7.3927 1.7136 H 0 0 0 0 0 0 1.6770 5.7976 1.0417 H 0 0 0 0 0 0 2.1602 6.6868 5.2734 H 0 0 0 0 0 0 1.9432 7.9357 4.0759 H 0 0 0 0 0 0 0.6626 6.7841 4.4007 H 0 0 0 0 0 0 4.7731 3.6311 -0.5269 H 0 0 0 0 0 0 3.0865 4.0003 -0.5618 H 0 0 0 0 0 0 1.1565 3.1115 -0.7074 H 0 0 0 0 0 0 -0.5324 3.6649 0.6392 H 0 0 0 0 0 0 -2.6864 4.7175 1.1485 H 0 0 0 0 0 0 -4.7547 1.6328 -1.0376 H 0 0 0 0 0 0 -2.6014 0.5536 -1.5754 H 0 0 0 0 0 0 1.6697 -0.6375 -0.0160 H 0 0 0 0 0 0 5.3301 -1.2863 -1.2920 H 0 0 0 0 0 0 3.8600 -2.1955 -1.1652 H 0 0 0 0 0 0 5.5862 -0.3229 -3.8956 H 0 0 0 0 0 0 1.4649 0.2010 -4.7759 H 0 0 0 0 0 0 3.6651 -2.0521 1.3686 H 0 0 0 0 0 0 5.2771 -1.4215 1.2608 H 0 0 0 0 0 0 2.0513 -0.9352 3.5277 H 0 0 0 0 0 0 5.0646 1.7089 4.9297 H 0 0 0 0 0 0 2.4623 -0.4540 -2.9696 N 0 3 0 0 0 0 1.6478 -0.5633 -2.3627 H 0 0 0 0 0 0 4.9535 0.4998 3.1334 N 0 3 0 0 0 0 5.8424 0.7396 2.6950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 9 51 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 13 52 1 0 0 0 13 53 1 0 0 0 13 54 1 0 0 0 14 55 1 0 0 0 14 56 1 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 15 58 1 0 0 0 15 59 1 0 0 0 16 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 60 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 61 1 0 0 0 23 24 1 0 0 0 23 62 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 63 1 0 0 0 26 64 1 0 0 0 27 28 3 0 0 0 29 30 1 0 0 0 29 65 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 39 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 33 67 1 0 0 0 34 35 2 0 0 0 34 74 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 69 1 0 0 0 38 74 2 0 0 0 39 40 1 0 0 0 39 70 1 0 0 0 39 71 1 0 0 0 40 41 2 0 0 0 40 76 1 0 0 0 41 42 1 0 0 0 41 72 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 44 73 1 0 0 0 44 76 2 0 0 0 74 75 1 0 0 0 76 77 1 0 0 0 M CHG 2 74 1 76 1 M END > ZINC03923150 > 2_R_4_10_1_3 > 4_R_15_2_6_5 > 7_R_12_6_9_8 > 10_S_12_2_9_11 > 221.017 > 7.1183e-05 > 1 > 2_R_4_10_1_3 > 4_R_15_2_6_5 > 7_R_12_6_9_8 > 10_S_12_2_9_11 $$$$ ZINC03923150 3D Structure written by MMmdl. 76 81 0 0 1 0 999 V2000 5.8424 5.7303 2.0907 C 0 0 0 0 0 0 4.3196 5.5198 2.0847 C 0 0 1 0 0 0 3.9130 6.2302 1.3644 H 0 0 0 0 0 0 3.9426 4.0722 1.6362 C 0 0 1 0 0 0 4.7293 3.4308 2.0346 H 0 0 0 0 0 0 2.6338 3.5685 2.3132 C 0 0 0 0 0 0 2.4006 4.2661 3.6594 C 0 0 1 0 0 0 1.6535 3.7671 4.2781 H 0 0 0 0 0 0 3.6799 4.6298 4.4347 C 0 0 0 0 0 0 3.7096 5.8268 3.4691 C 0 0 2 0 0 0 4.1260 6.7256 3.9279 H 0 0 0 0 0 0 2.1584 5.7982 3.5906 C 0 0 0 0 0 0 1.3424 6.3496 2.4078 C 0 0 0 0 0 0 1.5235 6.4807 4.8240 C 0 0 0 0 0 0 3.9583 3.8839 0.1004 C 0 0 0 0 0 0 3.7514 2.4807 -0.2796 N 0 0 0 0 0 0 2.5181 1.8938 -0.5813 C 0 0 0 0 0 0 1.3640 2.5766 -0.7887 C 0 0 0 0 0 0 0.0606 1.9429 -1.1109 C 0 0 0 0 0 0 0.0070 0.8165 -1.6114 O 0 0 0 0 0 0 -1.1834 2.7239 -0.8288 C 0 0 0 0 0 0 -1.1966 3.8571 0.0237 C 0 0 0 0 0 0 -2.3929 4.5650 0.2568 C 0 0 0 0 0 0 -3.5929 4.1530 -0.3560 C 0 0 0 0 0 0 -3.5916 3.0272 -1.2026 C 0 0 0 0 0 0 -2.3959 2.3188 -1.4352 C 0 0 0 0 0 0 -4.8263 4.8839 -0.1107 C 0 0 0 0 0 0 -5.8057 5.4655 0.0861 N 0 0 0 0 0 0 2.6800 0.5218 -0.6230 N 0 0 0 0 0 0 4.0917 0.1755 -0.5554 C 0 0 2 0 0 0 4.7088 1.5395 -0.2387 C 0 0 0 0 0 0 5.8744 1.6858 0.1360 O 0 0 0 0 0 0 4.6221 -0.3323 -1.9193 C 0 0 0 0 0 0 3.8165 -1.4604 -2.4910 C 0 0 0 0 0 0 2.8776 -1.4338 -3.4984 C 0 0 0 0 0 0 2.4456 -2.7439 -3.6345 N 0 0 0 0 0 0 1.7662 -3.0938 -4.2971 H 0 0 0 0 0 0 3.1087 -3.4801 -2.7399 C 0 0 0 0 0 0 3.9478 -2.7611 -2.0024 N 0 0 0 0 0 0 4.3967 -0.8376 0.5876 C 0 0 0 0 0 0 4.0372 -0.3709 1.9751 C 0 0 0 0 0 0 2.9060 -0.5539 2.7333 C 0 0 0 0 0 0 3.1164 0.0849 3.9302 N 0 0 0 0 0 0 2.4521 0.1219 4.6991 H 0 0 0 0 0 0 4.3268 0.6562 3.9394 C 0 0 0 0 0 0 6.2797 5.5429 1.1100 H 0 0 0 0 0 0 6.0907 6.7571 2.3621 H 0 0 0 0 0 0 6.3369 5.0751 2.8080 H 0 0 0 0 0 0 1.7771 3.7491 1.6683 H 0 0 0 0 0 0 2.6699 2.4880 2.4371 H 0 0 0 0 0 0 3.5519 4.8806 5.4875 H 0 0 0 0 0 0 4.5103 3.9338 4.3214 H 0 0 0 0 0 0 0.2895 6.0760 2.4862 H 0 0 0 0 0 0 1.3905 7.4388 2.3666 H 0 0 0 0 0 0 1.6835 5.9931 1.4383 H 0 0 0 0 0 0 1.8996 6.1279 5.7819 H 0 0 0 0 0 0 1.6910 7.5585 4.8070 H 0 0 0 0 0 0 0.4441 6.3270 4.8552 H 0 0 0 0 0 0 4.9245 4.2019 -0.2950 H 0 0 0 0 0 0 3.2363 4.5444 -0.3754 H 0 0 0 0 0 0 1.3565 3.6525 -0.7387 H 0 0 0 0 0 0 -0.3055 4.1979 0.5276 H 0 0 0 0 0 0 -2.3911 5.4262 0.9111 H 0 0 0 0 0 0 -4.5087 2.7037 -1.6763 H 0 0 0 0 0 0 -2.4164 1.4575 -2.0897 H 0 0 0 0 0 0 2.0503 -0.0465 -1.1892 H 0 0 0 0 0 0 4.6386 0.4874 -2.6399 H 0 0 0 0 0 0 5.6642 -0.6398 -1.8194 H 0 0 0 0 0 0 2.5011 -0.6267 -4.1134 H 0 0 0 0 0 0 2.9745 -4.5467 -2.6244 H 0 0 0 0 0 0 3.8556 -1.7661 0.4074 H 0 0 0 0 0 0 5.4534 -1.1092 0.5701 H 0 0 0 0 0 0 1.9874 -1.0837 2.4994 H 0 0 0 0 0 0 4.7630 1.2344 4.7402 H 0 0 0 0 0 0 4.8862 0.3817 2.7543 N 0 3 0 0 0 0 5.8019 0.7117 2.4514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 6 50 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 51 1 0 0 0 9 52 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 13 53 1 0 0 0 13 54 1 0 0 0 13 55 1 0 0 0 14 56 1 0 0 0 14 57 1 0 0 0 14 58 1 0 0 0 15 16 1 0 0 0 15 59 1 0 0 0 15 60 1 0 0 0 16 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 61 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 62 1 0 0 0 23 24 1 0 0 0 23 63 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 64 1 0 0 0 26 65 1 0 0 0 27 28 3 0 0 0 29 30 1 0 0 0 29 66 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 40 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 33 67 1 0 0 0 33 68 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 69 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 39 2 0 0 0 38 70 1 0 0 0 40 41 1 0 0 0 40 71 1 0 0 0 40 72 1 0 0 0 41 42 2 0 0 0 41 75 1 0 0 0 42 43 1 0 0 0 42 73 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 45 74 1 0 0 0 45 75 2 0 0 0 75 76 1 0 0 0 M CHG 1 75 1 M END > ZINC03923150 > 2_R_4_10_1_3 > 4_R_15_2_6_5 > 7_R_12_6_9_8 > 10_S_12_2_9_11 > 30_R_29_31_40_33 > 124.81 > 5.28413e-05 > 1 > 2_R_4_10_1_3 > 4_R_15_2_6_5 > 7_R_12_6_9_8 > 10_S_12_2_9_11 > 30_R_29_31_40_33 $$$$ ZINC03923150 3D Structure written by MMmdl. 76 81 0 0 1 0 999 V2000 6.0414 6.0956 1.0898 C 0 0 0 0 0 0 4.5310 5.8821 1.2794 C 0 0 1 0 0 0 4.0489 6.2859 0.3890 H 0 0 0 0 0 0 4.1786 4.3637 1.4030 C 0 0 1 0 0 0 5.0383 3.8942 1.8852 H 0 0 0 0 0 0 2.9913 4.0976 2.3785 C 0 0 0 0 0 0 2.8091 5.2525 3.3705 C 0 0 1 0 0 0 2.1483 5.0010 4.2016 H 0 0 0 0 0 0 4.1177 5.9116 3.8347 C 0 0 0 0 0 0 4.0050 6.6638 2.4989 C 0 0 2 0 0 0 4.4011 7.6790 2.5579 H 0 0 0 0 0 0 2.4709 6.6373 2.7556 C 0 0 0 0 0 0 1.5400 6.6690 1.5315 C 0 0 0 0 0 0 1.8845 7.7137 3.6965 C 0 0 0 0 0 0 4.0207 3.6861 0.0217 C 0 0 0 0 0 0 3.7187 2.2539 0.1303 N 0 0 0 0 0 0 2.4478 1.6802 0.0180 C 0 0 0 0 0 0 1.3161 2.3543 -0.3003 C 0 0 0 0 0 0 0.0274 1.6838 -0.5762 C 0 0 0 0 0 0 0.0057 0.6468 -1.2522 O 0 0 0 0 0 0 -1.2201 2.3374 -0.0803 C 0 0 0 0 0 0 -1.1900 3.4375 0.8133 C 0 0 0 0 0 0 -2.3880 4.0336 1.2558 C 0 0 0 0 0 0 -3.6316 3.5404 0.8136 C 0 0 0 0 0 0 -3.6720 2.4458 -0.0725 C 0 0 0 0 0 0 -2.4745 1.8489 -0.5150 C 0 0 0 0 0 0 -4.8671 4.1568 1.2713 C 0 0 0 0 0 0 -5.8489 4.6470 1.6347 N 0 0 0 0 0 0 2.5425 0.3193 0.2477 N 0 0 0 0 0 0 3.9363 -0.0605 0.4096 C 0 0 2 0 0 0 4.6393 1.2920 0.2991 C 0 0 0 0 0 0 5.8602 1.4303 0.3441 O 0 0 0 0 0 0 4.4105 -1.0321 -0.7148 C 0 0 0 0 0 0 3.8895 -0.7634 -2.1115 C 0 0 0 0 0 0 4.5461 -0.6943 -3.3184 C 0 0 0 0 0 0 3.5977 -0.4583 -4.2841 N 0 0 0 0 0 0 3.7839 -0.3573 -5.2783 H 0 0 0 0 0 0 2.3849 -0.3748 -3.7257 C 0 0 0 0 0 0 4.1918 -0.6542 1.8200 C 0 0 0 0 0 0 3.2454 -1.7589 2.1995 C 0 0 0 0 0 0 3.5196 -3.0811 2.4710 C 0 0 0 0 0 0 2.3020 -3.6488 2.8151 N 0 0 0 0 0 0 2.1362 -4.6031 3.1075 H 0 0 0 0 0 0 1.3756 -2.6907 2.7405 C 0 0 0 0 0 0 1.8769 -1.5204 2.3609 N 0 0 0 0 0 0 6.4157 5.5686 0.2125 H 0 0 0 0 0 0 6.2717 7.1533 0.9574 H 0 0 0 0 0 0 6.6052 5.7451 1.9550 H 0 0 0 0 0 0 2.0630 3.9528 1.8322 H 0 0 0 0 0 0 3.1604 3.1629 2.9146 H 0 0 0 0 0 0 4.0517 6.5249 4.7329 H 0 0 0 0 0 0 4.9703 5.2362 3.9123 H 0 0 0 0 0 0 0.5109 6.4362 1.8076 H 0 0 0 0 0 0 1.5350 7.6540 1.0629 H 0 0 0 0 0 0 1.8217 5.9610 0.7554 H 0 0 0 0 0 0 2.4173 7.8290 4.6381 H 0 0 0 0 0 0 1.8895 8.6971 3.2249 H 0 0 0 0 0 0 0.8505 7.4897 3.9611 H 0 0 0 0 0 0 4.9500 3.8009 -0.5388 H 0 0 0 0 0 0 3.2755 4.2083 -0.5740 H 0 0 0 0 0 0 1.3161 3.4252 -0.4309 H 0 0 0 0 0 0 -0.2593 3.8373 1.1874 H 0 0 0 0 0 0 -2.3521 4.8700 1.9410 H 0 0 0 0 0 0 -4.6235 2.0608 -0.4135 H 0 0 0 0 0 0 -2.5286 1.0085 -1.1934 H 0 0 0 0 0 0 1.9377 -0.1098 0.9598 H 0 0 0 0 0 0 5.5014 -1.0588 -0.7440 H 0 0 0 0 0 0 4.1078 -2.0473 -0.4558 H 0 0 0 0 0 0 5.6014 -0.7987 -3.5509 H 0 0 0 0 0 0 1.4456 -0.1787 -4.2203 H 0 0 0 0 0 0 5.2223 -1.0075 1.8842 H 0 0 0 0 0 0 4.1194 0.1333 2.5731 H 0 0 0 0 0 0 4.4462 -3.6403 2.4776 H 0 0 0 0 0 0 0.3301 -2.8487 2.9674 H 0 0 0 0 0 0 2.5608 -0.5643 -2.4154 N 0 3 0 0 0 0 1.8219 -0.4674 -1.7123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 6 50 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 51 1 0 0 0 9 52 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 13 53 1 0 0 0 13 54 1 0 0 0 13 55 1 0 0 0 14 56 1 0 0 0 14 57 1 0 0 0 14 58 1 0 0 0 15 16 1 0 0 0 15 59 1 0 0 0 15 60 1 0 0 0 16 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 61 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 62 1 0 0 0 23 24 1 0 0 0 23 63 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 64 1 0 0 0 26 65 1 0 0 0 27 28 3 0 0 0 29 30 1 0 0 0 29 66 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 39 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 33 67 1 0 0 0 33 68 1 0 0 0 34 35 2 0 0 0 34 75 1 0 0 0 35 36 1 0 0 0 35 69 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 70 1 0 0 0 38 75 2 0 0 0 39 40 1 0 0 0 39 71 1 0 0 0 39 72 1 0 0 0 40 45 1 0 0 0 40 41 2 0 0 0 41 42 1 0 0 0 41 73 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 44 45 2 0 0 0 44 74 1 0 0 0 75 76 1 0 0 0 M CHG 1 75 1 M END > ZINC03923150 > 2_R_4_10_1_3 > 4_R_15_2_6_5 > 7_R_12_6_9_8 > 10_S_12_2_9_11 > 30_S_29_31_33_39 > 122.641 > 0.000106249 > 1 > 2_R_4_10_1_3 > 4_R_15_2_6_5 > 7_R_12_6_9_8 > 10_S_12_2_9_11 > 30_S_29_31_33_39 $$$$ ZINC03923150 3D Structure written by MMmdl. 75 80 0 0 1 0 999 V2000 5.8676 5.6337 1.3049 C 0 0 0 0 0 0 4.3510 5.4295 1.4500 C 0 0 1 0 0 0 3.8887 5.9317 0.6001 H 0 0 0 0 0 0 3.9720 3.9141 1.4060 C 0 0 1 0 0 0 4.8064 3.3823 1.8666 H 0 0 0 0 0 0 2.7463 3.5788 2.3075 C 0 0 0 0 0 0 2.5733 4.6140 3.4259 C 0 0 1 0 0 0 1.8891 4.2829 4.2088 H 0 0 0 0 0 0 3.8875 5.1818 3.9862 C 0 0 0 0 0 0 3.8205 6.0837 2.7422 C 0 0 2 0 0 0 4.2398 7.0749 2.9216 H 0 0 0 0 0 0 2.2812 6.0690 2.9693 C 0 0 0 0 0 0 1.3753 6.2645 1.7414 C 0 0 0 0 0 0 1.7013 7.0445 4.0178 C 0 0 0 0 0 0 3.8473 3.3744 -0.0378 C 0 0 0 0 0 0 3.6169 1.9260 -0.0696 N 0 0 0 0 0 0 2.3692 1.3028 -0.1840 C 0 0 0 0 0 0 1.1971 1.9372 -0.4282 C 0 0 0 0 0 0 -0.0942 1.2369 -0.6182 C 0 0 0 0 0 0 -0.1366 0.0996 -1.1019 O 0 0 0 0 0 0 -1.3420 1.9771 -0.2583 C 0 0 0 0 0 0 -1.3245 3.1364 0.5570 C 0 0 0 0 0 0 -2.5215 3.8121 0.8680 C 0 0 0 0 0 0 -3.7522 3.3407 0.3695 C 0 0 0 0 0 0 -3.7809 2.1874 -0.4393 C 0 0 0 0 0 0 -2.5841 1.5109 -0.7491 C 0 0 0 0 0 0 -4.9867 4.0396 0.6906 C 0 0 0 0 0 0 -5.9681 4.5961 0.9457 N 0 0 0 0 0 0 2.5443 -0.0574 -0.0294 N 0 0 0 0 0 0 3.9552 -0.3976 -0.0063 C 0 0 0 0 0 0 4.5887 1.0014 0.0213 C 0 0 0 0 0 0 5.7978 1.2083 0.1521 O 0 0 0 0 0 0 4.3776 -1.1684 -1.2882 C 0 0 0 0 0 0 3.8860 -0.6092 -2.5972 C 0 0 0 0 0 0 4.5846 0.0122 -3.6101 C 0 0 0 0 0 0 3.7085 0.3906 -4.6279 N 0 0 0 0 0 0 1.7516 -0.9427 -2.5095 H 0 0 0 0 0 0 2.5172 -0.0138 -4.2096 C 0 0 0 0 0 0 2.5610 -0.6156 -3.0200 N 0 0 0 0 0 0 4.3408 -1.1813 1.2765 C 0 0 0 0 0 0 3.8441 -0.5952 2.5670 C 0 0 0 0 0 0 2.6273 -0.7049 3.2048 C 0 0 0 0 0 0 2.6423 0.0499 4.3787 N 0 0 0 0 0 0 5.5531 0.5552 3.1961 H 0 0 0 0 0 0 3.8558 0.5837 4.4181 C 0 0 0 0 0 0 4.6073 0.2423 3.3691 N 0 0 0 0 0 0 6.2447 5.1947 0.3813 H 0 0 0 0 0 0 6.1185 6.6946 1.2875 H 0 0 0 0 0 0 6.4117 5.1811 2.1344 H 0 0 0 0 0 0 1.8343 3.5376 1.7189 H 0 0 0 0 0 0 2.8570 2.5784 2.7245 H 0 0 0 0 0 0 3.8169 5.6894 4.9474 H 0 0 0 0 0 0 4.7206 4.4786 4.0013 H 0 0 0 0 0 0 0.3374 6.0193 1.9693 H 0 0 0 0 0 0 1.3968 7.2973 1.3916 H 0 0 0 0 0 0 1.6592 5.6474 0.8915 H 0 0 0 0 0 0 2.2172 7.0370 4.9754 H 0 0 0 0 0 0 1.7378 8.0749 3.6622 H 0 0 0 0 0 0 0.6574 6.8163 4.2361 H 0 0 0 0 0 0 4.7699 3.5817 -0.5823 H 0 0 0 0 0 0 3.0783 3.9146 -0.5853 H 0 0 0 0 0 0 1.1645 3.0096 -0.5264 H 0 0 0 0 0 0 -0.4041 3.5165 0.9743 H 0 0 0 0 0 0 -2.4933 4.6917 1.4965 H 0 0 0 0 0 0 -4.7213 1.8171 -0.8237 H 0 0 0 0 0 0 -2.6249 0.6267 -1.3708 H 0 0 0 0 0 0 1.8226 -0.7378 -0.2286 H 0 0 0 0 0 0 5.4666 -1.2376 -1.3186 H 0 0 0 0 0 0 4.0324 -2.1995 -1.2118 H 0 0 0 0 0 0 5.6421 0.2249 -3.6810 H 0 0 0 0 0 0 1.6052 0.1411 -4.7684 H 0 0 0 0 0 0 3.9512 -2.1966 1.1983 H 0 0 0 0 0 0 5.4251 -1.2961 1.3210 H 0 0 0 0 0 0 1.7464 -1.2568 2.9091 H 0 0 0 0 0 0 4.1924 1.2388 5.2091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 6 51 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 52 1 0 0 0 9 53 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 13 54 1 0 0 0 13 55 1 0 0 0 13 56 1 0 0 0 14 57 1 0 0 0 14 58 1 0 0 0 14 59 1 0 0 0 15 16 1 0 0 0 15 60 1 0 0 0 15 61 1 0 0 0 16 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 62 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 63 1 0 0 0 23 24 1 0 0 0 23 64 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 65 1 0 0 0 26 66 1 0 0 0 27 28 3 0 0 0 29 30 1 0 0 0 29 67 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 40 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 33 68 1 0 0 0 33 69 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 70 1 0 0 0 36 38 2 0 0 0 37 39 1 0 0 0 38 71 1 0 0 0 38 39 1 0 0 0 40 41 1 0 0 0 40 72 1 0 0 0 40 73 1 0 0 0 41 46 1 0 0 0 41 42 2 0 0 0 42 43 1 0 0 0 42 74 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 45 75 1 0 0 0 45 46 1 0 0 0 M END > ZINC03923150 > 2_R_4_10_1_3 > 4_R_15_2_6_5 > 7_R_12_6_9_8 > 10_S_12_2_9_11 > 97.3521 > 0.000125452 > 1 > 2_R_4_10_1_3 > 4_R_15_2_6_5 > 7_R_12_6_9_8 > 10_S_12_2_9_11 $$$$ ZINC03923150 3D Structure written by MMmdl. 75 80 0 0 1 0 999 V2000 5.8695 5.7594 1.3146 C 0 0 0 0 0 0 4.3615 5.4985 1.4577 C 0 0 1 0 0 0 3.8814 5.9869 0.6096 H 0 0 0 0 0 0 4.0389 3.9699 1.4069 C 0 0 1 0 0 0 4.8967 3.4644 1.8542 H 0 0 0 0 0 0 2.8379 3.5805 2.3178 C 0 0 0 0 0 0 2.6203 4.6091 3.4340 C 0 0 1 0 0 0 1.9506 4.2495 4.2170 H 0 0 0 0 0 0 3.9095 5.2310 3.9936 C 0 0 0 0 0 0 3.8046 6.1294 2.7499 C 0 0 2 0 0 0 4.1821 7.1372 2.9297 H 0 0 0 0 0 0 2.2673 6.0500 2.9763 C 0 0 0 0 0 0 1.3529 6.2034 1.7488 C 0 0 0 0 0 0 1.6462 7.0004 4.0242 C 0 0 0 0 0 0 3.9182 3.4400 -0.0407 C 0 0 0 0 0 0 3.6838 1.9915 -0.0956 N 0 0 0 0 0 0 2.4489 1.3710 -0.3153 C 0 0 0 0 0 0 1.2826 2.0282 -0.5309 C 0 0 0 0 0 0 -0.0187 1.3678 -0.7865 C 0 0 0 0 0 0 -0.0947 0.3268 -1.4422 O 0 0 0 0 0 0 -1.2479 2.0545 -0.2817 C 0 0 0 0 0 0 -1.1951 3.0747 0.7005 C 0 0 0 0 0 0 -2.3746 3.7054 1.1442 C 0 0 0 0 0 0 -3.6237 3.3267 0.6134 C 0 0 0 0 0 0 -3.6881 2.3108 -0.3607 C 0 0 0 0 0 0 -2.5083 1.6794 -0.8029 C 0 0 0 0 0 0 -4.8402 3.9797 1.0707 C 0 0 0 0 0 0 -5.8073 4.5003 1.4338 N 0 0 0 0 0 0 2.6186 -0.0022 -0.2810 N 0 0 0 0 0 0 4.0257 -0.3270 -0.0817 C 0 0 2 0 0 0 4.6491 1.0676 0.0227 C 0 0 0 0 0 0 5.8527 1.2752 0.1974 O 0 0 0 0 0 0 4.6442 -1.0917 -1.2881 C 0 0 0 0 0 0 4.0185 -0.7801 -2.6179 C 0 0 0 0 0 0 4.4395 0.0924 -3.5974 C 0 0 0 0 0 0 3.4748 0.0221 -4.5912 N 0 0 0 0 0 0 3.4595 0.5341 -5.4614 H 0 0 0 0 0 0 2.5500 -0.8548 -4.1923 C 0 0 0 0 0 0 2.8208 -1.3833 -3.0064 N 0 0 0 0 0 0 4.2534 -1.1106 1.2406 C 0 0 0 0 0 0 3.6054 -0.5397 2.4707 C 0 0 0 0 0 0 2.2803 -0.4615 2.8436 C 0 0 0 0 0 0 2.1773 0.1653 4.0872 N 0 0 0 0 0 0 5.3158 0.1758 3.5665 H 0 0 0 0 0 0 3.4296 0.4368 4.4283 C 0 0 0 0 0 0 4.3153 0.0506 3.5070 N 0 0 0 0 0 0 6.2629 5.3373 0.3900 H 0 0 0 0 0 0 6.0811 6.8288 1.3016 H 0 0 0 0 0 0 6.4288 5.3239 2.1432 H 0 0 0 0 0 0 1.9258 3.4858 1.7367 H 0 0 0 0 0 0 3.0057 2.5905 2.7382 H 0 0 0 0 0 0 3.8172 5.7340 4.9555 H 0 0 0 0 0 0 4.7709 4.5626 4.0076 H 0 0 0 0 0 0 0.3254 5.9206 1.9803 H 0 0 0 0 0 0 1.3348 7.2337 1.3920 H 0 0 0 0 0 0 1.6584 5.5911 0.9030 H 0 0 0 0 0 0 2.1823 7.0411 4.9698 H 0 0 0 0 0 0 1.6075 8.0260 3.6555 H 0 0 0 0 0 0 0.6244 6.7069 4.2671 H 0 0 0 0 0 0 4.8446 3.6517 -0.5767 H 0 0 0 0 0 0 3.1560 3.9901 -0.5873 H 0 0 0 0 0 0 1.2497 3.1044 -0.5164 H 0 0 0 0 0 0 -0.2594 3.3755 1.1459 H 0 0 0 0 0 0 -2.3182 4.4768 1.8999 H 0 0 0 0 0 0 -4.6424 2.0103 -0.7706 H 0 0 0 0 0 0 -2.5747 0.8994 -1.5495 H 0 0 0 0 0 0 2.1398 -0.5431 -1.0035 H 0 0 0 0 0 0 5.7217 -0.9254 -1.3323 H 0 0 0 0 0 0 4.5423 -2.1633 -1.1159 H 0 0 0 0 0 0 5.3063 0.7359 -3.6585 H 0 0 0 0 0 0 1.6732 -1.1098 -4.7707 H 0 0 0 0 0 0 3.8716 -2.1239 1.1122 H 0 0 0 0 0 0 5.3246 -1.2286 1.4110 H 0 0 0 0 0 0 1.4009 -0.7991 2.3129 H 0 0 0 0 0 0 3.7003 0.9325 5.3496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 6 51 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 52 1 0 0 0 9 53 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 13 54 1 0 0 0 13 55 1 0 0 0 13 56 1 0 0 0 14 57 1 0 0 0 14 58 1 0 0 0 14 59 1 0 0 0 15 16 1 0 0 0 15 60 1 0 0 0 15 61 1 0 0 0 16 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 62 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 63 1 0 0 0 23 24 1 0 0 0 23 64 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 65 1 0 0 0 26 66 1 0 0 0 27 28 3 0 0 0 29 30 1 0 0 0 29 67 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 40 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 33 68 1 0 0 0 33 69 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 70 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 39 2 0 0 0 38 71 1 0 0 0 40 41 1 0 0 0 40 72 1 0 0 0 40 73 1 0 0 0 41 46 1 0 0 0 41 42 2 0 0 0 42 43 1 0 0 0 42 74 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 45 75 1 0 0 0 45 46 1 0 0 0 M END > ZINC03923150 > 2_R_4_10_1_3 > 4_R_15_2_6_5 > 7_R_12_6_9_8 > 10_S_12_2_9_11 > 30_R_29_31_40_33 > 91.9713 > 8.00754e-05 > 1 > 2_R_4_10_1_3 > 4_R_15_2_6_5 > 7_R_12_6_9_8 > 10_S_12_2_9_11 > 30_R_29_31_40_33 $$$$ ZINC03923150 3D Structure written by MMmdl. 75 80 0 0 1 0 999 V2000 5.9275 5.5901 1.6120 C 0 0 0 0 0 0 4.3995 5.4365 1.6784 C 0 0 1 0 0 0 3.9938 6.0072 0.8431 H 0 0 0 0 0 0 3.9707 3.9422 1.5220 C 0 0 1 0 0 0 4.7625 3.3513 1.9879 H 0 0 0 0 0 0 2.6908 3.6029 2.3409 C 0 0 0 0 0 0 2.5060 4.5671 3.5199 C 0 0 1 0 0 0 1.7756 4.2139 4.2489 H 0 0 0 0 0 0 3.8147 5.0438 4.1709 C 0 0 0 0 0 0 3.8361 6.0268 2.9881 C 0 0 2 0 0 0 4.2849 6.9861 3.2505 H 0 0 0 0 0 0 2.2889 6.0596 3.1507 C 0 0 0 0 0 0 1.4471 6.3736 1.9018 C 0 0 0 0 0 0 1.7020 6.9880 4.2375 C 0 0 0 0 0 0 3.8948 3.4899 0.0452 C 0 0 0 0 0 0 3.6965 2.0402 -0.0698 N 0 0 0 0 0 0 2.4662 1.3924 -0.2260 C 0 0 0 0 0 0 1.2824 2.0169 -0.4426 C 0 0 0 0 0 0 -0.0090 1.3174 -0.6582 C 0 0 0 0 0 0 -0.0561 0.1647 -1.0999 O 0 0 0 0 0 0 -1.2630 2.0779 -0.3621 C 0 0 0 0 0 0 -1.2726 3.2434 0.4446 C 0 0 0 0 0 0 -2.4756 3.9347 0.6920 C 0 0 0 0 0 0 -3.6860 3.4729 0.1378 C 0 0 0 0 0 0 -3.6883 2.3141 -0.6634 C 0 0 0 0 0 0 -2.4854 1.6225 -0.9095 C 0 0 0 0 0 0 -4.9267 4.1870 0.3950 C 0 0 0 0 0 0 -5.9130 4.7553 0.6002 N 0 0 0 0 0 0 2.6625 0.0259 -0.1690 N 0 0 0 0 0 0 4.0893 -0.2688 -0.1159 C 0 0 2 0 0 0 4.6927 1.1405 -0.0695 C 0 0 0 0 0 0 5.9026 1.3768 -0.0660 O 0 0 0 0 0 0 4.5612 -1.0267 -1.3941 C 0 0 0 0 0 0 3.6718 -0.8705 -2.5955 C 0 0 0 0 0 0 3.6679 0.0970 -3.5770 C 0 0 0 0 0 0 2.6193 -0.1388 -4.4660 N 0 0 0 0 0 0 2.3147 -2.5403 -2.4044 H 0 0 0 0 0 0 2.0299 -1.2334 -4.0048 C 0 0 0 0 0 0 2.6126 -1.7147 -2.9040 N 0 0 0 0 0 0 4.4731 -1.0514 1.1706 C 0 0 0 0 0 0 3.9849 -0.4604 2.4682 C 0 0 0 0 0 0 2.7887 -0.6626 3.1223 C 0 0 0 0 0 0 2.8567 0.1106 4.2714 N 0 0 0 0 0 0 2.1479 0.2026 4.9844 H 0 0 0 0 0 0 4.0421 0.7242 4.2705 C 0 0 0 0 0 0 4.7723 0.4287 3.2039 N 0 0 0 0 0 0 6.3302 5.1949 0.6794 H 0 0 0 0 0 0 6.2188 6.6386 1.6755 H 0 0 0 0 0 0 6.4157 5.0622 2.4319 H 0 0 0 0 0 0 1.8094 3.6449 1.7085 H 0 0 0 0 0 0 2.7417 2.5717 2.6870 H 0 0 0 0 0 0 3.7238 5.4916 5.1597 H 0 0 0 0 0 0 4.6201 4.3081 4.1720 H 0 0 0 0 0 0 0.3922 6.1514 2.0656 H 0 0 0 0 0 0 1.5199 7.4268 1.6279 H 0 0 0 0 0 0 1.7491 5.8075 1.0230 H 0 0 0 0 0 0 2.1532 6.8731 5.2206 H 0 0 0 0 0 0 1.8239 8.0375 3.9674 H 0 0 0 0 0 0 0.6344 6.8131 4.3746 H 0 0 0 0 0 0 4.8278 3.7472 -0.4585 H 0 0 0 0 0 0 3.1306 4.0471 -0.4917 H 0 0 0 0 0 0 1.2405 3.0917 -0.4882 H 0 0 0 0 0 0 -0.3699 3.6177 0.9026 H 0 0 0 0 0 0 -2.4679 4.8198 1.3132 H 0 0 0 0 0 0 -4.6124 1.9515 -1.0920 H 0 0 0 0 0 0 -2.5047 0.7354 -1.5283 H 0 0 0 0 0 0 2.0992 -0.5225 -0.8098 H 0 0 0 0 0 0 5.5779 -0.7288 -1.6587 H 0 0 0 0 0 0 4.6448 -2.0908 -1.1734 H 0 0 0 0 0 0 4.3236 0.9473 -3.7023 H 0 0 0 0 0 0 1.1674 -1.6860 -4.4732 H 0 0 0 0 0 0 4.0897 -2.0681 1.0923 H 0 0 0 0 0 0 5.5585 -1.1585 1.2096 H 0 0 0 0 0 0 1.9295 -1.2649 2.8632 H 0 0 0 0 0 0 4.3698 1.4009 5.0469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 6 51 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 52 1 0 0 0 9 53 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 13 54 1 0 0 0 13 55 1 0 0 0 13 56 1 0 0 0 14 57 1 0 0 0 14 58 1 0 0 0 14 59 1 0 0 0 15 16 1 0 0 0 15 60 1 0 0 0 15 61 1 0 0 0 16 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 62 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 63 1 0 0 0 23 24 1 0 0 0 23 64 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 65 1 0 0 0 26 66 1 0 0 0 27 28 3 0 0 0 29 30 1 0 0 0 29 67 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 40 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 33 68 1 0 0 0 33 69 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 70 1 0 0 0 36 38 2 0 0 0 37 39 1 0 0 0 38 71 1 0 0 0 38 39 1 0 0 0 40 41 1 0 0 0 40 72 1 0 0 0 40 73 1 0 0 0 41 46 1 0 0 0 41 42 2 0 0 0 42 43 1 0 0 0 42 74 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 45 46 2 0 0 0 45 75 1 0 0 0 M END > ZINC03923150 > 2_R_4_10_1_3 > 4_R_15_2_6_5 > 7_R_12_6_9_8 > 10_S_12_2_9_11 > 30_S_29_31_33_40 > 93.2252 > 7.86004e-05 > 1 > 2_R_4_10_1_3 > 4_R_15_2_6_5 > 7_R_12_6_9_8 > 10_S_12_2_9_11 > 30_S_29_31_33_40 $$$$ ZINC03923561 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 8.6241 5.6938 4.3159 C 0 0 0 0 0 0 8.2731 7.0573 3.7143 C 0 0 0 0 0 0 8.0074 6.8849 2.3300 O 0 0 0 0 0 0 7.4955 7.9550 1.6918 C 0 0 0 0 0 0 7.6436 9.2228 2.0641 N 0 0 0 0 0 0 6.9039 9.8842 1.1098 C 0 0 0 0 0 0 6.6624 11.2694 1.0082 C 0 0 0 0 0 0 5.8604 11.7841 -0.0250 C 0 0 0 0 0 0 5.3083 10.9128 -0.9812 C 0 0 0 0 0 0 5.5523 9.5212 -0.9275 C 0 0 0 0 0 0 6.3361 8.9968 0.1397 C 0 0 0 0 0 0 6.7441 7.7292 0.5922 N 0 0 0 0 0 0 6.4365 6.3997 0.0855 C 0 0 0 0 0 0 5.2821 5.7714 0.8415 C 0 0 0 0 0 0 3.9532 6.1649 0.5861 C 0 0 0 0 0 0 2.8889 5.5414 1.2659 C 0 0 0 0 0 0 3.1270 4.5184 2.2111 C 0 0 0 0 0 0 4.4648 4.1484 2.4714 C 0 0 0 0 0 0 5.5328 4.7635 1.7930 C 0 0 0 0 0 0 2.0004 3.8707 2.9168 C 0 0 0 0 0 0 1.0396 4.6991 3.5441 C 0 0 0 0 0 0 -0.0476 4.1554 4.2528 C 0 0 0 0 0 0 -0.1886 2.7613 4.3467 C 0 0 0 0 0 0 0.7575 1.9262 3.7257 C 0 0 0 0 0 0 1.8499 2.4564 3.0046 C 0 0 0 0 0 0 2.7789 1.4983 2.3727 C 0 0 0 0 0 0 4.1698 -0.0453 2.1506 N 0 0 0 0 0 0 3.7952 0.3787 0.9311 N 0 0 0 0 0 0 2.8894 1.3626 1.0453 N 0 0 0 0 0 0 4.9502 8.7162 -2.0116 C 0 0 0 0 0 0 3.7536 8.7827 -2.3001 O 0 0 0 0 0 0 5.8791 8.0044 -2.6985 O 0 0 0 0 0 0 5.4184 7.3057 -3.8277 C 0 0 2 0 0 0 4.6314 7.8722 -4.3355 H 0 0 0 0 0 0 4.8781 5.9281 -3.3972 C 0 0 0 0 0 0 6.4514 7.0772 -4.7424 O 0 0 0 0 0 0 6.8543 8.1502 -5.4616 C 0 0 0 0 0 0 6.3758 9.2844 -5.4259 O 0 0 0 0 0 0 8.0118 7.8160 -6.3889 C 0 0 0 0 0 0 7.7964 4.9930 4.1993 H 0 0 0 0 0 0 9.4980 5.2628 3.8274 H 0 0 0 0 0 0 8.8404 5.7800 5.3805 H 0 0 0 0 0 0 9.1009 7.7540 3.8549 H 0 0 0 0 0 0 7.3988 7.4696 4.2216 H 0 0 0 0 0 0 7.0925 11.9259 1.7486 H 0 0 0 0 0 0 5.6695 12.8468 -0.0864 H 0 0 0 0 0 0 4.6959 11.3179 -1.7776 H 0 0 0 0 0 0 7.3242 5.7715 0.1744 H 0 0 0 0 0 0 6.2097 6.4222 -0.9692 H 0 0 0 0 0 0 3.7358 6.9308 -0.1410 H 0 0 0 0 0 0 1.8739 5.8343 1.0435 H 0 0 0 0 0 0 4.6724 3.3543 3.1758 H 0 0 0 0 0 0 6.5416 4.4359 1.9959 H 0 0 0 0 0 0 1.1489 5.7716 3.4887 H 0 0 0 0 0 0 -0.7662 4.8072 4.7265 H 0 0 0 0 0 0 -1.0150 2.3282 4.8897 H 0 0 0 0 0 0 0.6626 0.8516 3.7865 H 0 0 0 0 0 0 5.6702 5.3303 -2.9456 H 0 0 0 0 0 0 4.0633 6.0368 -2.6803 H 0 0 0 0 0 0 4.4966 5.3940 -4.2676 H 0 0 0 0 0 0 7.7174 7.0386 -7.0933 H 0 0 0 0 0 0 8.3146 8.6997 -6.9500 H 0 0 0 0 0 0 8.8645 7.4606 -5.8111 H 0 0 0 0 0 0 3.5194 0.6488 3.0969 N 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 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 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 26 29 2 0 0 0 26 64 1 0 0 0 27 28 2 0 0 0 27 64 1 0 0 0 28 29 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 33 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 61 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC03923561 > 33_R_32_36_35_34 > 15.8692 > 9.65886e-05 > 1 > 33_R_32_36_35_34 $$$$ ZINC03923561 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 8.5694 2.7303 1.6012 C 0 0 0 0 0 0 7.7450 3.9840 1.9011 C 0 0 0 0 0 0 7.7309 4.8059 0.7440 O 0 0 0 0 0 0 6.9897 5.9610 0.8165 C 0 0 0 0 0 0 5.9712 7.8072 1.5431 C 0 0 0 0 0 0 5.4447 8.8255 2.3311 C 0 0 0 0 0 0 4.6022 9.7580 1.7020 C 0 0 0 0 0 0 4.3630 9.6924 0.3169 C 0 0 0 0 0 0 4.9226 8.6765 -0.4934 C 0 0 0 0 0 0 5.6832 7.6846 0.1579 C 0 0 0 0 0 0 6.2203 6.4273 -0.2016 N 0 0 0 0 0 0 5.6020 5.5918 -1.2525 C 0 0 0 0 0 0 4.4637 4.9127 -0.5121 C 0 0 0 0 0 0 4.7358 3.7364 0.2146 C 0 0 0 0 0 0 3.9652 3.4262 1.3494 C 0 0 0 0 0 0 2.9067 4.2689 1.7416 C 0 0 0 0 0 0 2.5082 5.3123 0.8819 C 0 0 0 0 0 0 3.2762 5.6292 -0.2531 C 0 0 0 0 0 0 2.2746 4.1159 3.0575 C 0 0 0 0 0 0 1.0121 3.4879 3.1364 C 0 0 0 0 0 0 0.3522 3.3428 4.3703 C 0 0 0 0 0 0 0.9530 3.8330 5.5421 C 0 0 0 0 0 0 2.2099 4.4621 5.4702 C 0 0 0 0 0 0 2.8906 4.6145 4.2423 C 0 0 0 0 0 0 4.2158 5.2818 4.2781 C 0 0 0 0 0 0 5.6774 6.6935 4.8026 N 0 0 0 0 0 0 6.2794 5.5185 4.5869 N 0 0 0 0 0 0 5.3693 4.6013 4.2316 N 0 0 0 0 0 0 4.6985 8.7819 -1.9522 C 0 0 0 0 0 0 3.6439 9.2030 -2.4312 O 0 0 0 0 0 0 5.8070 8.4536 -2.6631 O 0 0 0 0 0 0 5.7552 8.6833 -4.0471 C 0 0 2 0 0 0 5.0667 9.4977 -4.2947 H 0 0 0 0 0 0 5.3102 7.3865 -4.7429 C 0 0 0 0 0 0 7.0108 9.0273 -4.5583 O 0 0 0 0 0 0 7.4693 10.2564 -4.2176 C 0 0 0 0 0 0 6.8878 11.0854 -3.5158 O 0 0 0 0 0 0 8.8405 10.5454 -4.8069 C 0 0 0 0 0 0 8.1405 2.1688 0.7713 H 0 0 0 0 0 0 9.5966 2.9872 1.3426 H 0 0 0 0 0 0 8.5968 2.0724 2.4704 H 0 0 0 0 0 0 8.1817 4.5165 2.7467 H 0 0 0 0 0 0 6.7321 3.6929 2.1700 H 0 0 0 0 0 0 5.6080 8.8492 3.4026 H 0 0 0 0 0 0 4.1393 10.5343 2.2985 H 0 0 0 0 0 0 3.7399 10.4488 -0.1460 H 0 0 0 0 0 0 6.3364 4.8683 -1.6106 H 0 0 0 0 0 0 5.2396 6.1618 -2.0983 H 0 0 0 0 0 0 5.6359 3.1703 0.0250 H 0 0 0 0 0 0 4.2650 2.6133 1.9959 H 0 0 0 0 0 0 1.6758 5.9419 1.1604 H 0 0 0 0 0 0 3.0360 6.5206 -0.8113 H 0 0 0 0 0 0 0.5475 3.1139 2.2361 H 0 0 0 0 0 0 -0.6118 2.8577 4.4169 H 0 0 0 0 0 0 0.4572 3.7274 6.4958 H 0 0 0 0 0 0 2.6811 4.8392 6.3667 H 0 0 0 0 0 0 6.0120 6.5808 -4.5242 H 0 0 0 0 0 0 4.3153 7.0964 -4.4036 H 0 0 0 0 0 0 5.2757 7.5400 -5.8219 H 0 0 0 0 0 0 8.8006 10.5025 -5.8950 H 0 0 0 0 0 0 9.1787 11.5383 -4.5106 H 0 0 0 0 0 0 9.5650 9.8119 -4.4540 H 0 0 0 0 0 0 4.3593 6.5825 4.5747 N 0 5 0 0 0 0 6.7865 6.7379 1.9034 N 0 3 0 0 0 0 6.9219 6.4134 2.8663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 64 2 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 64 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 25 28 2 0 0 0 25 63 1 0 0 0 26 27 2 0 0 0 26 63 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 64 65 1 0 0 0 M CHG 2 63 -1 64 1 M END > ZINC03923561 > 32_R_31_35_34_33 > -29.871 > 6.23998e-05 > 1 > 32_R_31_35_34_33 $$$$ ZINC03925855 3D Structure written by MMmdl. 79 82 0 0 1 0 999 V2000 -2.9012 5.6969 -7.6058 C 0 0 0 0 0 0 -2.4842 5.4815 -6.2660 O 0 0 0 0 0 0 -3.2058 6.0651 -5.2440 C 0 0 0 0 0 0 -4.2004 7.0506 -5.4761 C 0 0 0 0 0 0 -4.8942 7.6437 -4.4051 C 0 0 0 0 0 0 -4.6072 7.2634 -3.0837 C 0 0 0 0 0 0 -3.6243 6.2886 -2.8374 C 0 0 0 0 0 0 -2.9166 5.6870 -3.9052 C 0 0 0 0 0 0 -1.8930 4.6310 -3.5925 C 0 0 0 0 0 0 -1.8557 3.5520 -4.1808 O 0 0 0 0 0 0 -1.0471 4.9508 -2.6074 N 0 0 0 0 0 0 -0.0194 4.0741 -2.0542 C 0 0 0 0 0 0 -0.4732 3.3835 -0.7350 C 0 0 0 0 0 0 0.7365 2.6905 -0.0526 C 0 0 0 0 0 0 1.2839 1.4676 -0.8183 C 0 0 0 0 0 0 0.2244 0.4891 -1.1060 N 0 0 0 0 0 0 -0.9514 1.0507 -1.7906 C 0 0 0 0 0 0 -1.5133 2.2628 -1.0269 C 0 0 0 0 0 0 0.0252 -0.8723 -0.0554 S 0 0 0 0 0 0 -1.0295 -1.7351 -0.6030 O 0 0 0 0 0 0 1.3564 -1.3798 0.2980 O 0 0 0 0 0 0 -0.5877 -0.0481 1.3058 N 0 0 1 0 0 0 -1.7102 -0.5746 2.0851 C 0 0 1 0 0 0 -2.4320 -1.0277 1.4060 H 0 0 0 0 0 0 -1.2503 -1.6041 3.1491 C 0 0 0 0 0 0 -0.8510 -3.0059 2.6359 C 0 0 0 0 0 0 -2.0383 -3.7832 2.0244 C 0 0 0 0 0 0 -1.6134 -5.1788 1.5405 C 0 0 0 0 0 0 -0.9680 -5.9916 2.6721 C 0 0 0 0 0 0 0.2151 -5.2298 3.2866 C 0 0 0 0 0 0 -0.2133 -3.8351 3.7704 C 0 0 0 0 0 0 -2.3957 0.6368 2.7361 C 0 0 0 0 0 0 -1.4666 1.3087 3.5705 O 0 0 0 0 0 0 -1.0462 4.4616 0.2168 C 0 0 0 0 0 0 -0.1878 5.4594 0.7402 C 0 0 0 0 0 0 -0.6789 6.4681 1.5908 C 0 0 0 0 0 0 -2.0426 6.5016 1.9302 C 0 0 0 0 0 0 -2.9128 5.5255 1.4144 C 0 0 0 0 0 0 -2.4208 4.5161 0.5649 C 0 0 0 0 0 0 -3.9444 5.4131 -7.7512 H 0 0 0 0 0 0 -2.7616 6.7367 -7.9036 H 0 0 0 0 0 0 -2.2970 5.0806 -8.2715 H 0 0 0 0 0 0 -4.4477 7.3776 -6.4740 H 0 0 0 0 0 0 -5.6486 8.3920 -4.6003 H 0 0 0 0 0 0 -5.1435 7.7144 -2.2610 H 0 0 0 0 0 0 -3.4245 5.9923 -1.8173 H 0 0 0 0 0 0 -1.1716 5.8522 -2.1736 H 0 0 0 0 0 0 0.8491 4.7033 -1.8596 H 0 0 0 0 0 0 0.3148 3.3538 -2.8014 H 0 0 0 0 0 0 0.4434 2.3760 0.9493 H 0 0 0 0 0 0 1.5562 3.3925 0.0947 H 0 0 0 0 0 0 2.0809 0.9903 -0.2469 H 0 0 0 0 0 0 1.7364 1.7768 -1.7602 H 0 0 0 0 0 0 -0.6747 1.3272 -2.8078 H 0 0 0 0 0 0 -1.7213 0.2859 -1.8959 H 0 0 0 0 0 0 -1.9119 1.8881 -0.0863 H 0 0 0 0 0 0 -2.3667 2.6535 -1.5800 H 0 0 0 0 0 0 0.1692 0.2294 1.9269 H 0 0 0 0 0 0 -0.4180 -1.1775 3.7109 H 0 0 0 0 0 0 -2.0494 -1.7317 3.8804 H 0 0 0 0 0 0 -0.0896 -2.8909 1.8667 H 0 0 0 0 0 0 -2.8390 -3.8793 2.7585 H 0 0 0 0 0 0 -2.4583 -3.2413 1.1776 H 0 0 0 0 0 0 -0.9082 -5.0754 0.7139 H 0 0 0 0 0 0 -2.4763 -5.7133 1.1419 H 0 0 0 0 0 0 -0.6328 -6.9576 2.2925 H 0 0 0 0 0 0 -1.7104 -6.2026 3.4429 H 0 0 0 0 0 0 1.0106 -5.1304 2.5464 H 0 0 0 0 0 0 0.6353 -5.7997 4.1159 H 0 0 0 0 0 0 0.6565 -3.3122 4.1702 H 0 0 0 0 0 0 -0.9177 -3.9374 4.5971 H 0 0 0 0 0 0 -2.7673 1.3258 1.9769 H 0 0 0 0 0 0 -3.2587 0.3233 3.3255 H 0 0 0 0 0 0 -1.8403 2.1369 3.8329 H 0 0 0 0 0 0 0.8624 5.4689 0.4901 H 0 0 0 0 0 0 -0.0074 7.2191 1.9818 H 0 0 0 0 0 0 -2.4203 7.2765 2.5819 H 0 0 0 0 0 0 -3.9628 5.5526 1.6682 H 0 0 0 0 0 0 -3.1321 3.7986 0.1864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 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 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 18 56 1 0 0 0 18 57 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 58 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 27 63 1 0 0 0 28 29 1 0 0 0 28 64 1 0 0 0 28 65 1 0 0 0 29 30 1 0 0 0 29 66 1 0 0 0 29 67 1 0 0 0 30 31 1 0 0 0 30 68 1 0 0 0 30 69 1 0 0 0 31 70 1 0 0 0 31 71 1 0 0 0 32 33 1 0 0 0 32 72 1 0 0 0 32 73 1 0 0 0 33 74 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 75 1 0 0 0 36 37 1 0 0 0 36 76 1 0 0 0 37 38 2 0 0 0 37 77 1 0 0 0 38 39 1 0 0 0 38 78 1 0 0 0 39 79 1 0 0 0 M END > ZINC03925855 > 23_S_22_32_25_24 > -21.0098 > 7.53325e-05 > 1 > 22_R_19_23_58 > 23_S_22_32_25_24 $$$$ ZINC03934216 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.8183 1.4770 -0.0477 C 0 0 0 0 0 0 -2.2891 1.7445 1.2439 O 0 0 0 0 0 0 -1.1455 2.5113 1.3334 C 0 0 0 0 0 0 -0.4468 3.0252 0.2121 C 0 0 0 0 0 0 0.7174 3.7977 0.3888 C 0 0 0 0 0 0 1.1995 4.0623 1.6835 C 0 0 0 0 0 0 0.5111 3.5598 2.8024 C 0 0 0 0 0 0 -0.6625 2.7965 2.6309 C 0 0 0 0 0 0 -1.3350 2.3124 3.7244 O 0 0 0 0 0 0 -2.0320 3.2265 4.4754 C 0 0 0 0 0 0 -3.3231 3.6486 4.1278 C 0 0 0 0 0 0 -3.9974 4.5113 4.8864 N 0 0 0 0 0 0 -3.4040 5.0085 5.9733 C 0 0 0 0 0 0 -2.1785 4.6696 6.3808 N 0 0 0 0 0 0 -1.4958 3.7850 5.6438 C 0 0 0 0 0 0 -0.2323 3.4173 6.0547 O 0 0 0 0 0 0 0.3410 4.1069 7.1594 C 0 0 0 0 0 0 1.7837 3.6268 7.3376 C 0 0 0 0 0 0 2.5334 4.0200 6.3074 F 0 0 0 0 0 0 -4.1623 6.0155 6.7756 C 0 0 0 0 0 0 -5.3924 6.3343 6.3685 N 0 0 0 0 0 0 -6.0690 7.2551 7.0552 C 0 0 0 0 0 0 -5.5238 7.8669 8.1853 C 0 0 0 0 0 0 -4.2372 7.4633 8.5458 C 0 0 0 0 0 0 -3.5655 6.5467 7.8464 N 0 0 0 0 0 0 -3.9247 3.1379 3.0454 N 0 0 0 0 0 0 -4.9257 3.9295 1.8958 S 0 0 0 0 0 0 -4.0903 4.9635 1.2657 O 0 0 0 0 0 0 -5.5255 2.8569 1.0881 O 0 0 0 0 0 0 -6.2527 4.7213 2.8332 C 0 0 0 0 0 0 -6.4259 6.0545 2.7975 C 0 0 0 0 0 0 -7.4583 6.8175 3.5191 C 0 0 0 0 0 0 -8.4491 6.1900 4.3097 C 0 0 0 0 0 0 -9.4139 6.9578 4.9913 C 0 0 0 0 0 0 -9.3961 8.3617 4.8944 C 0 0 0 0 0 0 -8.4109 8.9959 4.1148 C 0 0 0 0 0 0 -7.4486 8.2263 3.4322 C 0 0 0 0 0 0 -3.7213 0.8745 0.0513 H 0 0 0 0 0 0 -2.1129 0.9148 -0.6609 H 0 0 0 0 0 0 -3.0945 2.3981 -0.5631 H 0 0 0 0 0 0 -0.7834 2.8418 -0.7964 H 0 0 0 0 0 0 1.2432 4.1849 -0.4720 H 0 0 0 0 0 0 2.0968 4.6486 1.8206 H 0 0 0 0 0 0 0.8902 3.7584 3.7937 H 0 0 0 0 0 0 0.3285 5.1864 6.9978 H 0 0 0 0 0 0 -0.2333 3.8966 8.0630 H 0 0 0 0 0 0 2.2296 4.0496 8.2380 H 0 0 0 0 0 0 1.8421 2.5401 7.4025 H 0 0 0 0 0 0 -7.0590 7.5056 6.7053 H 0 0 0 0 0 0 -6.0681 8.6106 8.7469 H 0 0 0 0 0 0 -3.7405 7.8849 9.4071 H 0 0 0 0 0 0 -3.3169 2.4771 2.5758 H 0 0 0 0 0 0 -6.8586 4.0388 3.4053 H 0 0 0 0 0 0 -5.7463 6.6313 2.1870 H 0 0 0 0 0 0 -8.4823 5.1159 4.4063 H 0 0 0 0 0 0 -10.1680 6.4665 5.5888 H 0 0 0 0 0 0 -10.1376 8.9505 5.4149 H 0 0 0 0 0 0 -8.3934 10.0732 4.0365 H 0 0 0 0 0 0 -6.6970 8.7261 2.8383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 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 26 1 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 15 16 1 0 0 0 16 17 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 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 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 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC03934216 > -209.731 > 8.59509e-05 > 1 $$$$ ZINC03937351 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 -2.2482 4.9681 -2.6926 C 0 0 0 0 0 0 -3.1091 3.8074 -2.1813 C 0 0 0 0 0 0 -2.4721 2.4372 -2.4587 C 0 0 0 0 0 0 -3.3275 1.2688 -1.9470 C 0 0 0 0 0 0 -2.6958 -0.0612 -2.2174 C 0 0 0 0 0 0 -2.9868 -0.7543 -3.3207 N 0 0 0 0 0 0 -2.2307 -1.9013 -3.1465 C 0 0 0 0 0 0 -2.1420 -3.1029 -3.8748 C 0 0 0 0 0 0 -1.3158 -4.1459 -3.3923 C 0 0 0 0 0 0 -0.5273 -3.8972 -2.2348 C 0 0 0 0 0 0 -0.5236 -2.7353 -1.5446 N 0 0 0 0 0 0 -1.4249 -1.8155 -1.9832 C 0 0 0 0 0 0 -1.7840 -0.6163 -1.3804 N 0 0 0 0 0 0 -1.3018 -0.1506 -0.0883 C 0 0 0 0 0 0 -1.8783 -1.0329 1.0064 C 0 0 0 0 0 0 -1.1122 -2.0981 1.5204 C 0 0 0 0 0 0 -1.6866 -3.0224 2.4107 C 0 0 0 0 0 0 -3.0326 -2.8987 2.8140 C 0 0 0 0 0 0 -3.7792 -1.7988 2.3345 C 0 0 0 0 0 0 -3.2117 -0.8736 1.4351 C 0 0 0 0 0 0 -3.6454 -3.8933 3.7165 C 0 0 0 0 0 0 -4.2422 -3.4335 4.9137 C 0 0 0 0 0 0 -4.8233 -4.3275 5.8319 C 0 0 0 0 0 0 -4.8136 -5.7058 5.5612 C 0 0 0 0 0 0 -4.2278 -6.1746 4.3712 C 0 0 0 0 0 0 -3.6461 -5.2904 3.4364 C 0 0 0 0 0 0 -3.0819 -5.8774 2.2034 C 0 0 0 0 0 0 -3.6808 -5.7630 1.0112 N 0 5 0 0 0 0 -2.8971 -6.5120 0.2211 N 0 0 0 0 0 0 -1.8993 -7.0522 0.9402 N 0 0 0 0 0 0 -2.0060 -6.6763 2.2241 N 0 0 0 0 0 0 0.3721 -4.9661 -1.6413 C 0 0 0 0 0 0 -1.3435 -5.4695 -4.0453 C 0 0 0 0 0 0 -1.8423 -6.5976 -3.3577 C 0 0 0 0 0 0 -1.8626 -7.8592 -3.9694 C 0 0 0 0 0 0 -1.3844 -7.9750 -5.2828 C 0 0 0 0 0 0 -0.9048 -6.8258 -5.9425 C 0 0 0 0 0 0 -0.8865 -5.5996 -5.3387 N 0 3 0 0 0 0 -0.4415 -4.5909 -6.0060 O 0 5 0 0 0 0 -1.2679 4.9732 -2.2150 H 0 0 0 0 0 0 -2.0952 4.9005 -3.7703 H 0 0 0 0 0 0 -2.7238 5.9269 -2.4846 H 0 0 0 0 0 0 -4.0928 3.8549 -2.6507 H 0 0 0 0 0 0 -3.2730 3.9258 -1.1093 H 0 0 0 0 0 0 -1.4855 2.3910 -1.9960 H 0 0 0 0 0 0 -2.3127 2.3146 -3.5312 H 0 0 0 0 0 0 -4.3009 1.2863 -2.4390 H 0 0 0 0 0 0 -3.5345 1.3688 -0.8825 H 0 0 0 0 0 0 -2.7425 -3.2430 -4.7585 H 0 0 0 0 0 0 -1.5641 0.8924 0.0788 H 0 0 0 0 0 0 -0.2126 -0.2107 -0.0845 H 0 0 0 0 0 0 -0.1022 -2.2635 1.1748 H 0 0 0 0 0 0 -1.1045 -3.8708 2.7435 H 0 0 0 0 0 0 -4.8140 -1.6952 2.6236 H 0 0 0 0 0 0 -3.8213 -0.0775 1.0379 H 0 0 0 0 0 0 -4.2405 -2.3764 5.1323 H 0 0 0 0 0 0 -5.2696 -3.9560 6.7420 H 0 0 0 0 0 0 -5.2528 -6.4049 6.2566 H 0 0 0 0 0 0 -4.2168 -7.2311 4.1451 H 0 0 0 0 0 0 -0.2226 -5.6609 -1.0467 H 0 0 0 0 0 0 0.8896 -5.5252 -2.4198 H 0 0 0 0 0 0 1.1245 -4.5312 -0.9834 H 0 0 0 0 0 0 -2.2076 -6.4857 -2.3436 H 0 0 0 0 0 0 -2.2402 -8.7142 -3.4245 H 0 0 0 0 0 0 -1.3853 -8.9323 -5.7820 H 0 0 0 0 0 0 -0.5218 -6.8155 -6.9508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 13 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 49 1 0 0 0 9 10 1 0 0 0 9 33 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 13 14 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 55 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 27 31 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 M CHG 3 28 -1 38 1 39 -1 M END > ZINC03937351 > 27.3505 > 5.82852e-05 > 1 $$$$ ZINC03937351 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 2.7857 9.2367 -3.7603 C 0 0 0 0 0 0 3.4636 7.9588 -3.2533 C 0 0 0 0 0 0 4.0018 8.1078 -1.8225 C 0 0 0 0 0 0 4.6845 6.8278 -1.3140 C 0 0 0 0 0 0 5.1789 6.9734 0.0911 C 0 0 0 0 0 0 6.3883 7.7710 1.8255 C 0 0 0 0 0 0 7.2909 8.4575 2.6327 C 0 0 0 0 0 0 7.6164 7.8856 3.8857 C 0 0 0 0 0 0 6.9722 6.6790 4.2675 C 0 0 0 0 0 0 6.1066 6.0574 3.4446 N 0 0 0 0 0 0 5.8125 6.5564 2.2139 C 0 0 0 0 0 0 5.1439 6.0465 1.1001 N 0 0 0 0 0 0 4.9025 4.5919 1.0388 C 0 0 0 0 0 0 6.2104 4.0606 0.4764 C 0 0 0 0 0 0 6.4227 4.1096 -0.9164 C 0 0 0 0 0 0 7.7257 4.2971 -1.4110 C 0 0 0 0 0 0 8.8143 4.3891 -0.5216 C 0 0 0 0 0 0 8.6156 4.0856 0.8397 C 0 0 0 0 0 0 7.3144 3.9035 1.3397 C 0 0 0 0 0 0 10.1191 4.8725 -0.9833 C 0 0 0 0 0 0 11.1289 3.9307 -1.2788 C 0 0 0 0 0 0 12.4051 4.3473 -1.6986 C 0 0 0 0 0 0 12.6824 5.7190 -1.8229 C 0 0 0 0 0 0 11.6804 6.6623 -1.5280 C 0 0 0 0 0 0 10.3915 6.2660 -1.1074 C 0 0 0 0 0 0 9.4059 7.3443 -0.8366 C 0 0 0 0 0 0 8.7283 9.2160 -0.1714 N 0 0 0 0 0 0 8.0592 8.8911 -1.2862 N 0 0 0 0 0 0 8.4356 7.6739 -1.7031 N 0 0 0 0 0 0 7.2689 5.9453 5.5633 C 0 0 0 0 0 0 8.6487 8.5534 4.7006 C 0 0 0 0 0 0 9.9502 8.7740 4.1939 C 0 0 0 0 0 0 10.9142 9.4265 4.9783 C 0 0 0 0 0 0 10.5567 9.8571 6.2650 C 0 0 0 0 0 0 9.2458 9.6308 6.7286 C 0 0 0 0 0 0 8.3124 8.9975 5.9584 N 0 3 0 0 0 0 7.1230 8.8328 6.4194 O 0 5 0 0 0 0 3.4826 10.0757 -3.7697 H 0 0 0 0 0 0 2.4175 9.1037 -4.7781 H 0 0 0 0 0 0 1.9366 9.5122 -3.1342 H 0 0 0 0 0 0 4.2828 7.6982 -3.9260 H 0 0 0 0 0 0 2.7530 7.1324 -3.2987 H 0 0 0 0 0 0 3.1846 8.3751 -1.1512 H 0 0 0 0 0 0 4.7124 8.9357 -1.7952 H 0 0 0 0 0 0 5.5352 6.5897 -1.9550 H 0 0 0 0 0 0 3.9907 5.9898 -1.3700 H 0 0 0 0 0 0 7.7927 9.3464 2.2764 H 0 0 0 0 0 0 4.0555 4.3846 0.3843 H 0 0 0 0 0 0 4.6889 4.1986 2.0343 H 0 0 0 0 0 0 5.5915 4.1966 -1.5989 H 0 0 0 0 0 0 7.8774 4.5020 -2.4614 H 0 0 0 0 0 0 9.4532 4.1160 1.5211 H 0 0 0 0 0 0 7.1701 3.8333 2.4072 H 0 0 0 0 0 0 10.9173 2.8760 -1.1805 H 0 0 0 0 0 0 13.1679 3.6165 -1.9247 H 0 0 0 0 0 0 13.6576 6.0520 -2.1466 H 0 0 0 0 0 0 11.8841 7.7190 -1.6269 H 0 0 0 0 0 0 8.2978 6.1021 5.8853 H 0 0 0 0 0 0 6.6026 6.2936 6.3526 H 0 0 0 0 0 0 7.1198 4.8715 5.4470 H 0 0 0 0 0 0 10.2094 8.4443 3.1936 H 0 0 0 0 0 0 11.9106 9.5975 4.5912 H 0 0 0 0 0 0 11.2753 10.3664 6.8919 H 0 0 0 0 0 0 8.8786 9.9384 7.6968 H 0 0 0 0 0 0 9.5705 8.2263 0.1634 N 0 5 0 0 0 0 5.9664 7.9945 0.5216 N 0 3 0 0 0 0 6.4792 8.5865 -0.1434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 12 1 0 0 0 5 66 2 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 6 66 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 30 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 48 1 0 0 0 13 49 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 26 29 2 0 0 0 26 65 1 0 0 0 27 28 2 0 0 0 27 65 1 0 0 0 28 29 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 66 67 1 0 0 0 M CHG 4 36 1 37 -1 65 -1 66 1 M END > ZINC03937351 > -44.8417 > 7.00048e-05 > 1 $$$$ ZINC03937827 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 5.4974 0.4911 6.1459 C 0 0 0 0 0 0 6.1156 1.7381 5.9489 C 0 0 0 0 0 0 5.3378 2.8663 5.6201 C 0 0 0 0 0 0 3.9326 2.7669 5.5880 C 0 0 0 0 0 0 3.3148 1.5149 5.7641 C 0 0 0 0 0 0 4.1012 0.3674 5.9942 C 0 0 0 0 0 0 3.4714 -1.0121 5.9571 C 0 0 0 0 0 0 3.9349 -1.8587 4.7452 C 0 0 1 0 0 0 5.0222 -1.9177 4.7657 H 0 0 0 0 0 0 3.4025 -3.2960 4.8709 C 0 0 0 0 0 0 2.4515 -3.7615 4.2398 O 0 0 0 0 0 0 4.1094 -3.9671 5.7873 O 0 0 0 0 0 0 3.7496 -5.3026 6.0944 C 0 0 0 0 0 0 4.7114 -5.8469 7.1564 C 0 0 0 0 0 0 4.3226 -5.3884 8.4372 O 0 0 0 0 0 0 3.4878 -1.2840 3.4870 N 0 0 0 0 0 0 4.1978 -0.4082 2.9259 C 0 0 0 0 0 0 5.7113 -0.2540 2.8077 C 0 0 2 0 0 0 5.4022 0.4247 1.4469 C 0 0 0 0 0 0 6.0961 0.7713 0.4910 O 0 0 0 0 0 0 3.8750 0.5223 1.7630 C 0 0 0 0 0 0 2.9597 -0.0929 0.6957 C 0 0 0 0 0 0 2.7264 0.8596 -0.4906 C 0 0 0 0 0 0 2.2393 2.2394 -0.0190 C 0 0 0 0 0 0 3.2074 2.8636 0.9988 C 0 0 0 0 0 0 3.4453 1.9293 2.1977 C 0 0 0 0 0 0 6.6597 -1.9903 2.5479 Br 0 0 0 0 0 0 5.9354 4.0162 5.2664 N 0 0 0 0 0 0 6.6311 4.3479 4.1543 C 0 0 0 0 0 0 7.0937 5.6576 3.9185 C 0 0 0 0 0 0 6.9253 6.7382 4.8017 C 0 0 0 0 0 0 7.3727 7.9817 4.5509 N 0 0 0 0 0 0 8.0236 8.2036 3.3989 C 0 0 0 0 0 0 8.2527 7.1990 2.4528 C 0 0 0 0 0 0 7.7797 5.9111 2.7251 C 0 0 0 0 0 0 7.9866 4.8782 1.8100 C 0 0 0 0 0 0 7.4964 3.6089 2.1308 C 0 0 0 0 0 0 6.8386 3.3505 3.2735 N 0 0 0 0 0 0 6.1077 -0.3801 6.3359 H 0 0 0 0 0 0 7.1929 1.8141 5.9874 H 0 0 0 0 0 0 3.3249 3.6260 5.3442 H 0 0 0 0 0 0 2.2435 1.4307 5.6522 H 0 0 0 0 0 0 2.3837 -0.9244 5.9542 H 0 0 0 0 0 0 3.7284 -1.5183 6.8892 H 0 0 0 0 0 0 2.7143 -5.3636 6.4339 H 0 0 0 0 0 0 3.8311 -5.9020 5.1864 H 0 0 0 0 0 0 4.6717 -6.9369 7.1596 H 0 0 0 0 0 0 5.7415 -5.5617 6.9376 H 0 0 0 0 0 0 4.9482 -5.6938 9.0771 H 0 0 0 0 0 0 6.2418 0.4012 3.4978 H 0 0 0 0 0 0 1.9987 -0.3528 1.1413 H 0 0 0 0 0 0 3.3765 -1.0312 0.3255 H 0 0 0 0 0 0 2.0043 0.4232 -1.1815 H 0 0 0 0 0 0 3.6549 0.9756 -1.0523 H 0 0 0 0 0 0 2.1245 2.9038 -0.8763 H 0 0 0 0 0 0 1.2496 2.1430 0.4298 H 0 0 0 0 0 0 4.1596 3.0770 0.5101 H 0 0 0 0 0 0 2.8212 3.8227 1.3456 H 0 0 0 0 0 0 2.5348 1.8668 2.7943 H 0 0 0 0 0 0 4.1966 2.3809 2.8463 H 0 0 0 0 0 0 5.5813 4.8044 5.7807 H 0 0 0 0 0 0 6.4132 6.6128 5.7439 H 0 0 0 0 0 0 8.3716 9.2120 3.2284 H 0 0 0 0 0 0 8.7821 7.4229 1.5414 H 0 0 0 0 0 0 8.5079 5.0369 0.8801 H 0 0 0 0 0 0 7.6358 2.7779 1.4551 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 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 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 49 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 18 27 1 0 0 0 18 50 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 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 38 2 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 M END > ZINC03937827 > 8_S_16_10_7_9 > -139.808 > 4.42205e-05 > 1 > 8_S_16_10_7_9 > 18_R_27_19_17_50 $$$$ ZINC03937827 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 5.7944 0.6430 6.6734 C 0 0 0 0 0 0 6.3853 1.8964 6.4286 C 0 0 0 0 0 0 5.6304 2.9227 5.8270 C 0 0 0 0 0 0 4.2612 2.7262 5.5592 C 0 0 0 0 0 0 3.6631 1.4818 5.8234 C 0 0 0 0 0 0 4.4433 0.4228 6.3339 C 0 0 0 0 0 0 3.8580 -0.9687 6.4301 C 0 0 0 0 0 0 4.1999 -1.8519 5.2053 C 0 0 1 0 0 0 5.2623 -2.0831 5.1568 H 0 0 0 0 0 0 3.3728 -3.1325 5.2246 C 0 0 0 0 0 0 2.5211 -3.3753 4.3644 O 0 0 0 0 0 0 3.6717 -3.8871 6.2865 O 0 0 0 0 0 0 2.8015 -4.9476 6.6616 C 0 0 0 0 0 0 1.8970 -4.4584 7.8044 C 0 0 0 0 0 0 0.9991 -3.4709 7.3260 O 0 0 0 0 0 0 4.5562 -0.3133 3.1471 C 0 0 0 0 0 0 5.9662 0.2231 3.2931 C 0 0 2 0 0 0 5.8169 0.5278 1.7709 C 0 0 0 0 0 0 6.6090 0.8227 0.8833 O 0 0 0 0 0 0 4.2677 0.2702 1.7803 C 0 0 0 0 0 0 3.7886 -0.7378 0.7239 C 0 0 0 0 0 0 3.6174 -0.0844 -0.6582 C 0 0 0 0 0 0 2.7341 1.1717 -0.5871 C 0 0 0 0 0 0 3.2787 2.1908 0.4262 C 0 0 0 0 0 0 3.4444 1.5677 1.8224 C 0 0 0 0 0 0 7.2877 -1.2314 3.6100 Br 0 0 0 0 0 0 6.2284 4.0624 5.4521 N 0 0 0 0 0 0 6.5658 4.5490 4.2363 C 0 0 0 0 0 0 7.2018 5.7949 4.0780 C 0 0 0 0 0 0 7.5257 6.6709 5.1300 C 0 0 0 0 0 0 8.1361 7.8547 4.9523 N 0 0 0 0 0 0 8.4516 8.2307 3.7036 C 0 0 0 0 0 0 8.1689 7.4402 2.5842 C 0 0 0 0 0 0 7.5358 6.2105 2.7837 C 0 0 0 0 0 0 7.2310 5.3881 1.6984 C 0 0 0 0 0 0 6.5978 4.1698 1.9509 C 0 0 0 0 0 0 6.2611 3.7570 3.1876 N 0 0 0 0 0 0 6.4014 -0.1527 7.0836 H 0 0 0 0 0 0 7.4342 2.0427 6.6481 H 0 0 0 0 0 0 3.6783 3.5240 5.1192 H 0 0 0 0 0 0 2.6162 1.3464 5.5923 H 0 0 0 0 0 0 2.7769 -0.8930 6.5681 H 0 0 0 0 0 0 4.2343 -1.4383 7.3412 H 0 0 0 0 0 0 2.2114 -5.3283 5.8261 H 0 0 0 0 0 0 3.4139 -5.7782 7.0135 H 0 0 0 0 0 0 1.3188 -5.2984 8.1930 H 0 0 0 0 0 0 2.4865 -4.0648 8.6341 H 0 0 0 0 0 0 0.3004 -3.3692 7.9600 H 0 0 0 0 0 0 6.1779 1.1155 3.8826 H 0 0 0 0 0 0 2.8353 -1.1769 1.0186 H 0 0 0 0 0 0 4.4906 -1.5691 0.6284 H 0 0 0 0 0 0 3.1910 -0.8002 -1.3628 H 0 0 0 0 0 0 4.5956 0.1864 -1.0609 H 0 0 0 0 0 0 2.6724 1.6330 -1.5743 H 0 0 0 0 0 0 1.7139 0.8928 -0.3197 H 0 0 0 0 0 0 4.2408 2.5677 0.0744 H 0 0 0 0 0 0 2.6168 3.0567 0.4777 H 0 0 0 0 0 0 2.4560 1.3748 2.2405 H 0 0 0 0 0 0 3.9039 2.3080 2.4811 H 0 0 0 0 0 0 6.6831 4.5345 6.2179 H 0 0 0 0 0 0 7.2923 6.4226 6.1546 H 0 0 0 0 0 0 8.9409 9.1880 3.5959 H 0 0 0 0 0 0 8.4404 7.7854 1.5996 H 0 0 0 0 0 0 7.4801 5.6752 0.6888 H 0 0 0 0 0 0 6.3468 3.5082 1.1353 H 0 0 0 0 0 0 3.8046 -1.2425 3.9267 N 0 3 0 0 0 0 2.9206 -1.6189 3.5768 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 66 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 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 48 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 66 2 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 49 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 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 37 2 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC03937827 > 8_S_66_10_7_9 > -170.168 > 0.000122418 > 1 > 8_S_66_10_7_9 > 17_R_26_18_16_49 $$$$ ZINC03937827 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 5.7944 0.6430 6.6734 C 0 0 0 0 0 0 6.3853 1.8964 6.4286 C 0 0 0 0 0 0 5.6304 2.9227 5.8270 C 0 0 0 0 0 0 4.2612 2.7262 5.5592 C 0 0 0 0 0 0 3.6631 1.4818 5.8234 C 0 0 0 0 0 0 4.4433 0.4228 6.3339 C 0 0 0 0 0 0 3.8580 -0.9687 6.4301 C 0 0 0 0 0 0 4.1999 -1.8519 5.2053 C 0 0 1 0 0 0 5.2623 -2.0831 5.1568 H 0 0 0 0 0 0 3.3728 -3.1325 5.2246 C 0 0 0 0 0 0 2.5211 -3.3753 4.3644 O 0 0 0 0 0 0 3.6717 -3.8871 6.2865 O 0 0 0 0 0 0 2.8015 -4.9476 6.6616 C 0 0 0 0 0 0 1.8970 -4.4584 7.8044 C 0 0 0 0 0 0 0.9991 -3.4709 7.3260 O 0 0 0 0 0 0 4.5562 -0.3133 3.1471 C 0 0 0 0 0 0 5.9662 0.2231 3.2931 C 0 0 2 0 0 0 5.8169 0.5278 1.7709 C 0 0 0 0 0 0 6.6090 0.8227 0.8833 O 0 0 0 0 0 0 4.2677 0.2702 1.7803 C 0 0 0 0 0 0 3.7886 -0.7378 0.7239 C 0 0 0 0 0 0 3.6174 -0.0844 -0.6582 C 0 0 0 0 0 0 2.7341 1.1717 -0.5871 C 0 0 0 0 0 0 3.2787 2.1908 0.4262 C 0 0 0 0 0 0 3.4444 1.5677 1.8224 C 0 0 0 0 0 0 7.2877 -1.2314 3.6100 Br 0 0 0 0 0 0 6.2284 4.0624 5.4521 N 0 0 0 0 0 0 6.5658 4.5490 4.2363 C 0 0 0 0 0 0 7.2018 5.7949 4.0780 C 0 0 0 0 0 0 7.5257 6.6709 5.1300 C 0 0 0 0 0 0 8.1361 7.8547 4.9523 N 0 0 0 0 0 0 8.4516 8.2307 3.7036 C 0 0 0 0 0 0 8.1689 7.4402 2.5842 C 0 0 0 0 0 0 7.5358 6.2105 2.7837 C 0 0 0 0 0 0 7.2310 5.3881 1.6984 C 0 0 0 0 0 0 6.5978 4.1698 1.9509 C 0 0 0 0 0 0 6.2611 3.7570 3.1876 N 0 0 0 0 0 0 6.4014 -0.1527 7.0836 H 0 0 0 0 0 0 7.4342 2.0427 6.6481 H 0 0 0 0 0 0 3.6783 3.5240 5.1192 H 0 0 0 0 0 0 2.6162 1.3464 5.5923 H 0 0 0 0 0 0 2.7769 -0.8930 6.5681 H 0 0 0 0 0 0 4.2343 -1.4383 7.3412 H 0 0 0 0 0 0 2.2114 -5.3283 5.8261 H 0 0 0 0 0 0 3.4139 -5.7782 7.0135 H 0 0 0 0 0 0 1.3188 -5.2984 8.1930 H 0 0 0 0 0 0 2.4865 -4.0648 8.6341 H 0 0 0 0 0 0 0.3004 -3.3692 7.9600 H 0 0 0 0 0 0 6.1779 1.1155 3.8826 H 0 0 0 0 0 0 2.8353 -1.1769 1.0186 H 0 0 0 0 0 0 4.4906 -1.5691 0.6284 H 0 0 0 0 0 0 3.1910 -0.8002 -1.3628 H 0 0 0 0 0 0 4.5956 0.1864 -1.0609 H 0 0 0 0 0 0 2.6724 1.6330 -1.5743 H 0 0 0 0 0 0 1.7139 0.8928 -0.3197 H 0 0 0 0 0 0 4.2408 2.5677 0.0744 H 0 0 0 0 0 0 2.6168 3.0567 0.4777 H 0 0 0 0 0 0 2.4560 1.3748 2.2405 H 0 0 0 0 0 0 3.9039 2.3080 2.4811 H 0 0 0 0 0 0 6.6831 4.5345 6.2179 H 0 0 0 0 0 0 7.2923 6.4226 6.1546 H 0 0 0 0 0 0 8.9409 9.1880 3.5959 H 0 0 0 0 0 0 8.4404 7.7854 1.5996 H 0 0 0 0 0 0 7.4801 5.6752 0.6888 H 0 0 0 0 0 0 6.3468 3.5082 1.1353 H 0 0 0 0 0 0 3.8046 -1.2425 3.9267 N 0 3 0 0 0 0 2.9206 -1.6189 3.5768 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 66 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 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 48 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 66 2 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 49 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 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 37 2 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC03937827 > 8_S_66_10_7_9 > -170.168 > 0.000122418 > 1 > 8_S_66_10_7_9 > 17_R_26_18_16_49 $$$$ ZINC03939757 3D Structure written by MMmdl. 77 81 0 0 1 0 999 V2000 4.9687 -1.8799 2.6029 C 0 0 0 0 0 0 3.9702 -1.8058 1.4424 C 0 0 0 0 0 0 2.8732 -2.8740 1.5489 C 0 0 0 0 0 0 1.8585 -2.7986 0.3972 C 0 0 0 0 0 0 0.7054 -3.7410 0.5830 C 0 0 0 0 0 0 -0.4347 -5.6274 0.6920 C 0 0 0 0 0 0 -0.8771 -7.0232 0.6967 C 0 0 0 0 0 0 -2.1446 -7.2594 1.1057 C 0 0 0 0 0 0 -3.0135 -6.2174 1.5017 N 0 0 0 0 0 0 -3.9538 -6.4443 1.7980 H 0 0 0 0 0 0 -2.6808 -4.9086 1.5045 C 0 0 0 0 0 0 -3.4756 -4.0305 1.8124 O 0 0 0 0 0 0 -1.2621 -4.6258 1.0750 C 0 0 0 0 0 0 -0.5445 -3.4522 1.0237 N 0 0 0 0 0 0 -0.9794 -2.0963 1.4218 C 0 0 0 0 0 0 -0.2647 -1.6045 2.6722 C 0 0 0 0 0 0 0.3551 -0.3374 2.6652 C 0 0 0 0 0 0 1.0183 0.1357 3.8132 C 0 0 0 0 0 0 1.0671 -0.6413 4.9893 C 0 0 0 0 0 0 0.4520 -1.9121 4.9889 C 0 0 0 0 0 0 -0.2171 -2.3896 3.8472 C 0 0 0 0 0 0 -0.7865 -3.6196 3.8780 F 0 0 0 0 0 0 1.7494 -0.1317 6.1896 C 0 0 0 0 0 0 3.1461 0.0779 6.1282 C 0 0 0 0 0 0 3.8667 0.5261 7.2515 C 0 0 0 0 0 0 3.1978 0.7692 8.4638 C 0 0 0 0 0 0 1.8062 0.5766 8.5422 C 0 0 0 0 0 0 1.0778 0.1455 7.4116 C 0 0 0 0 0 0 -0.7159 -0.0363 7.5863 S 0 0 0 0 0 0 -0.9796 -1.2927 8.3028 O 0 0 0 0 0 0 -1.3897 0.2285 6.3065 O 0 0 0 0 0 0 -1.1856 1.2218 8.6496 N 0 0 0 0 0 0 -0.9963 2.5761 8.3981 C 0 0 0 0 0 0 -0.1777 2.9906 7.5805 O 0 0 0 0 0 0 -1.8851 3.5182 9.2136 C 0 0 0 0 0 0 -1.5156 5.0044 9.0416 C 0 0 0 0 0 0 -2.3696 5.9459 9.9087 C 0 0 0 0 0 0 -1.9474 7.4126 9.8071 C 0 0 0 0 0 0 -3.1517 8.2034 10.3261 C 0 0 0 0 0 0 -4.3807 7.3121 10.0914 C 0 0 0 0 0 0 -3.8532 5.9868 9.5279 C 0 0 0 0 0 0 5.7240 -1.0977 2.5168 H 0 0 0 0 0 0 4.4702 -1.7516 3.5642 H 0 0 0 0 0 0 5.4889 -2.8382 2.6212 H 0 0 0 0 0 0 4.5070 -1.9122 0.4985 H 0 0 0 0 0 0 3.5166 -0.8132 1.4289 H 0 0 0 0 0 0 2.3548 -2.7440 2.4997 H 0 0 0 0 0 0 3.3265 -3.8652 1.5827 H 0 0 0 0 0 0 2.3310 -3.0459 -0.5542 H 0 0 0 0 0 0 1.4608 -1.7893 0.2947 H 0 0 0 0 0 0 -0.2064 -7.8144 0.3877 H 0 0 0 0 0 0 -2.5859 -8.2468 1.1568 H 0 0 0 0 0 0 -2.0511 -2.0791 1.6078 H 0 0 0 0 0 0 -0.8099 -1.4219 0.5815 H 0 0 0 0 0 0 0.3168 0.2883 1.7854 H 0 0 0 0 0 0 1.4745 1.1162 3.8007 H 0 0 0 0 0 0 0.4742 -2.5230 5.8798 H 0 0 0 0 0 0 3.6760 -0.1144 5.2068 H 0 0 0 0 0 0 4.9348 0.6791 7.1845 H 0 0 0 0 0 0 3.7488 1.1087 9.3296 H 0 0 0 0 0 0 1.2921 0.7660 9.4721 H 0 0 0 0 0 0 -1.9174 0.9023 9.2765 H 0 0 0 0 0 0 -1.8122 3.2431 10.2660 H 0 0 0 0 0 0 -2.9192 3.3550 8.9098 H 0 0 0 0 0 0 -1.6050 5.2868 7.9910 H 0 0 0 0 0 0 -0.4642 5.1434 9.2995 H 0 0 0 0 0 0 -2.2881 5.6455 10.9551 H 0 0 0 0 0 0 -1.7618 7.6777 8.7648 H 0 0 0 0 0 0 -1.0364 7.6278 10.3673 H 0 0 0 0 0 0 -3.0376 8.3975 11.3936 H 0 0 0 0 0 0 -3.2429 9.1704 9.8295 H 0 0 0 0 0 0 -4.9042 7.1459 11.0340 H 0 0 0 0 0 0 -5.0910 7.7755 9.4052 H 0 0 0 0 0 0 -4.4088 5.1290 9.9085 H 0 0 0 0 0 0 -3.9595 5.9903 8.4418 H 0 0 0 0 0 0 0.7757 -5.0737 0.3878 N 0 3 0 0 0 0 1.6076 -5.5695 0.0931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 4 50 1 0 0 0 5 14 1 0 0 0 5 76 2 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 6 76 1 0 0 0 7 8 2 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 52 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 15 16 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 57 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 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 41 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 39 40 1 0 0 0 39 70 1 0 0 0 39 71 1 0 0 0 40 41 1 0 0 0 40 72 1 0 0 0 40 73 1 0 0 0 41 74 1 0 0 0 41 75 1 0 0 0 76 77 1 0 0 0 M CHG 1 76 1 M END > ZINC03939757 > 40.542 > 8.27362e-05 > 1 $$$$ ZINC03941395 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 -0.2366 -1.1810 1.9480 C 0 0 0 0 0 0 -0.2227 -0.3341 0.6835 C 0 0 0 0 0 0 -1.1781 0.3709 0.3772 O 0 0 0 0 0 0 0.9357 -0.4288 -0.0796 N 0 0 0 0 0 0 1.1359 0.1544 -1.6783 S 0 0 0 0 0 0 0.2015 -0.5881 -2.5365 O 0 0 0 0 0 0 2.5837 0.0884 -1.9418 O 0 0 0 0 0 0 0.6302 1.8907 -1.5971 C 0 0 0 0 0 0 -0.6631 2.2230 -2.0505 C 0 0 0 0 0 0 -1.1108 3.5567 -2.0045 C 0 0 0 0 0 0 -0.2593 4.5634 -1.5134 C 0 0 0 0 0 0 1.0375 4.2404 -1.0692 C 0 0 0 0 0 0 1.4969 2.9007 -1.0996 C 0 0 0 0 0 0 2.8191 2.5604 -0.7016 N 0 0 0 0 0 0 3.5546 3.0793 0.2930 C 0 0 0 0 0 0 3.2028 4.0430 0.9714 O 0 0 0 0 0 0 4.9278 2.4046 0.5292 C 0 0 2 0 0 0 5.1774 1.8337 -0.3677 H 0 0 0 0 0 0 4.9759 1.4246 1.7477 C 0 0 0 0 0 0 4.7477 2.1635 3.0867 C 0 0 0 0 0 0 3.9100 0.3118 1.5992 C 0 0 0 0 0 0 6.3733 0.7606 1.7762 C 0 0 0 0 0 0 6.4350 -0.2085 2.8128 O 0 0 0 0 0 0 7.7091 -0.8234 2.9237 C 0 0 0 0 0 0 7.7503 -1.8573 4.0342 C 0 0 0 0 0 0 6.8788 -1.7563 5.1397 C 0 0 0 0 0 0 6.9335 -2.7089 6.1762 C 0 0 0 0 0 0 7.8642 -3.7641 6.1145 C 0 0 0 0 0 0 8.7415 -3.8646 5.0172 C 0 0 0 0 0 0 8.6864 -2.9115 3.9810 C 0 0 0 0 0 0 5.9516 3.3863 0.7057 O 0 0 0 0 0 0 6.2190 4.2323 -0.4087 C 0 0 0 0 0 0 7.4296 5.1133 -0.1653 C 0 0 0 0 0 0 8.2227 5.5430 -1.2502 C 0 0 0 0 0 0 9.3379 6.3748 -1.0274 C 0 0 0 0 0 0 9.6610 6.7852 0.2806 C 0 0 0 0 0 0 8.8667 6.3660 1.3655 C 0 0 0 0 0 0 7.7518 5.5345 1.1423 C 0 0 0 0 0 0 0.6087 -0.9293 2.5885 H 0 0 0 0 0 0 -1.1540 -1.0031 2.5099 H 0 0 0 0 0 0 -0.1904 -2.2409 1.6987 H 0 0 0 0 0 0 1.6588 -1.1018 0.1539 H 0 0 0 0 0 0 -1.3167 1.4440 -2.4159 H 0 0 0 0 0 0 -2.1072 3.8046 -2.3419 H 0 0 0 0 0 0 -0.5990 5.5889 -1.4779 H 0 0 0 0 0 0 1.6743 5.0372 -0.7116 H 0 0 0 0 0 0 3.1976 1.7233 -1.1333 H 0 0 0 0 0 0 3.7570 2.6138 3.1444 H 0 0 0 0 0 0 4.8427 1.4873 3.9366 H 0 0 0 0 0 0 5.4765 2.9626 3.2262 H 0 0 0 0 0 0 4.0280 -0.2273 0.6587 H 0 0 0 0 0 0 3.9831 -0.4198 2.4049 H 0 0 0 0 0 0 2.8980 0.7139 1.6371 H 0 0 0 0 0 0 6.5847 0.2802 0.8194 H 0 0 0 0 0 0 7.1484 1.5130 1.9343 H 0 0 0 0 0 0 7.9682 -1.3042 1.9789 H 0 0 0 0 0 0 8.4711 -0.0698 3.1283 H 0 0 0 0 0 0 6.1661 -0.9456 5.1919 H 0 0 0 0 0 0 6.2623 -2.6275 7.0188 H 0 0 0 0 0 0 7.9069 -4.4942 6.9099 H 0 0 0 0 0 0 9.4582 -4.6717 4.9713 H 0 0 0 0 0 0 9.3646 -2.9917 3.1441 H 0 0 0 0 0 0 6.3963 3.6248 -1.2975 H 0 0 0 0 0 0 5.3720 4.8857 -0.6208 H 0 0 0 0 0 0 7.9781 5.2355 -2.2564 H 0 0 0 0 0 0 9.9446 6.6998 -1.8602 H 0 0 0 0 0 0 10.5155 7.4239 0.4520 H 0 0 0 0 0 0 9.1096 6.6829 2.3694 H 0 0 0 0 0 0 7.1405 5.2176 1.9757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 42 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 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 47 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 31 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 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 22 55 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 37 68 1 0 0 0 38 69 1 0 0 0 M END > ZINC03941395 > 17_S_31_15_19_18 > 8.66413 > 6.64853e-05 > 1 > 17_S_31_15_19_18 $$$$ ZINC03942066 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 1.3060 6.5332 -2.9801 C 0 0 0 0 0 0 -0.0207 5.9085 -3.4392 C 0 0 0 0 0 0 0.1228 5.3355 -4.8563 C 0 0 0 0 0 0 -0.5406 4.8282 -2.4661 C 0 0 0 0 0 0 -0.8166 5.3193 -1.0275 C 0 0 0 0 0 0 -1.4463 4.2439 -0.1166 C 0 0 2 0 0 0 -2.3799 3.9387 -0.5930 H 0 0 0 0 0 0 -1.8101 4.7975 1.2755 C 0 0 0 0 0 0 -2.7617 3.8834 2.0773 C 0 0 1 0 0 0 -2.4724 2.8405 1.9351 H 0 0 0 0 0 0 -2.7834 4.1746 3.5946 C 0 0 2 0 0 0 -1.7542 4.1735 3.9610 H 0 0 0 0 0 0 -3.5281 3.0780 4.3928 C 0 0 0 0 0 0 -3.8589 3.4812 5.8228 C 0 0 0 0 0 0 -5.1788 3.8368 6.1766 C 0 0 0 0 0 0 -5.4739 4.2372 7.4946 C 0 0 0 0 0 0 -4.4525 4.2799 8.4637 C 0 0 0 0 0 0 -3.1366 3.9214 8.1163 C 0 0 0 0 0 0 -2.8402 3.5227 6.7991 C 0 0 0 0 0 0 -2.1553 3.9629 9.0473 F 0 0 0 0 0 0 -3.3599 5.4903 3.8690 N 0 0 0 0 0 0 -2.6945 6.6380 4.0293 C 0 0 0 0 0 0 -1.4869 6.7539 3.8273 O 0 0 0 0 0 0 -3.5477 7.7861 4.4955 C 0 0 0 0 0 0 -2.9672 9.0408 4.7923 C 0 0 0 0 0 0 -3.7056 10.0908 5.2205 N 0 0 0 0 0 0 -5.0380 9.8949 5.3592 C 0 0 0 0 0 0 -5.8584 10.9502 5.8051 C 0 0 0 0 0 0 -7.2472 10.7759 5.9589 C 0 0 0 0 0 0 -7.8319 9.5312 5.6644 C 0 0 0 0 0 0 -7.0247 8.4671 5.2175 C 0 0 0 0 0 0 -5.6335 8.6277 5.0592 C 0 0 0 0 0 0 -4.8859 7.5843 4.6268 N 0 0 0 0 0 0 -4.0748 4.0586 1.5782 O 0 0 0 0 0 0 -0.5956 3.0130 -0.0065 C 0 0 0 0 0 0 0.6785 3.0469 0.4013 N 0 0 0 0 0 0 1.1913 3.8819 0.6459 H 0 0 0 0 0 0 1.1588 1.7471 0.4127 C 0 0 0 0 0 0 0.1046 0.9645 0.0024 C 0 0 0 0 0 0 -1.0020 1.7742 -0.2540 N 0 0 0 0 0 0 -0.9707 6.9475 -3.5103 O 0 0 0 0 0 0 2.0795 5.7747 -2.8575 H 0 0 0 0 0 0 1.6706 7.2597 -3.7072 H 0 0 0 0 0 0 1.2023 7.0616 -2.0327 H 0 0 0 0 0 0 -0.8163 4.9201 -5.2234 H 0 0 0 0 0 0 0.4433 6.1005 -5.5650 H 0 0 0 0 0 0 0.8643 4.5361 -4.8825 H 0 0 0 0 0 0 0.1795 4.0089 -2.4366 H 0 0 0 0 0 0 -1.4572 4.3923 -2.8664 H 0 0 0 0 0 0 -1.4850 6.1798 -1.0666 H 0 0 0 0 0 0 0.1072 5.6778 -0.5753 H 0 0 0 0 0 0 -0.8885 4.9503 1.8383 H 0 0 0 0 0 0 -2.2571 5.7868 1.1751 H 0 0 0 0 0 0 -4.4576 2.8148 3.8854 H 0 0 0 0 0 0 -2.9352 2.1623 4.4057 H 0 0 0 0 0 0 -5.9697 3.8098 5.4400 H 0 0 0 0 0 0 -6.4833 4.5127 7.7635 H 0 0 0 0 0 0 -4.6732 4.5866 9.4754 H 0 0 0 0 0 0 -1.8247 3.2569 6.5453 H 0 0 0 0 0 0 -4.3349 5.5425 4.1324 H 0 0 0 0 0 0 -1.9031 9.2028 4.6886 H 0 0 0 0 0 0 -5.4040 11.9033 6.0297 H 0 0 0 0 0 0 -7.8613 11.5977 6.3024 H 0 0 0 0 0 0 -8.8985 9.3923 5.7806 H 0 0 0 0 0 0 -7.4723 7.5119 4.9911 H 0 0 0 0 0 0 -4.3400 4.9470 1.7644 H 0 0 0 0 0 0 2.1684 1.4890 0.6989 H 0 0 0 0 0 0 0.0542 -0.1076 -0.1263 H 0 0 0 0 0 0 -1.7953 6.5908 -3.8052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 50 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 52 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 34 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 13 54 1 0 0 0 13 55 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 57 1 0 0 0 17 18 2 0 0 0 17 58 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 59 1 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 33 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 61 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 30 31 2 0 0 0 30 64 1 0 0 0 31 32 1 0 0 0 31 65 1 0 0 0 32 33 1 0 0 0 34 66 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 41 69 1 0 0 0 M END > ZINC03942066 > 6_R_35_8_5_7 > 9_S_34_11_8_10 > 11_S_21_9_13_12 > 16.0524 > 0.000115986 > 1 > 6_R_35_8_5_7 > 9_S_34_11_8_10 > 11_S_21_9_13_12 $$$$ ZINC03942066 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 2.0301 5.0342 -3.1010 C 0 0 0 0 0 0 0.8556 6.0253 -3.0539 C 0 0 0 0 0 0 0.4612 6.4462 -4.4765 C 0 0 0 0 0 0 -0.3588 5.4581 -2.2839 C 0 0 0 0 0 0 -0.1523 5.3301 -0.7558 C 0 0 0 0 0 0 -1.2560 4.5291 -0.0320 C 0 0 2 0 0 0 -2.2159 4.8845 -0.4116 H 0 0 0 0 0 0 -1.2492 4.8144 1.4922 C 0 0 0 0 0 0 -2.1579 3.9265 2.3776 C 0 0 1 0 0 0 -1.7276 2.9238 2.4002 H 0 0 0 0 0 0 -2.3065 4.4113 3.8413 C 0 0 2 0 0 0 -1.3228 4.7049 4.2169 H 0 0 0 0 0 0 -2.8144 3.2894 4.7798 C 0 0 0 0 0 0 -3.3195 3.7989 6.1217 C 0 0 0 0 0 0 -4.7048 3.8515 6.3925 C 0 0 0 0 0 0 -5.1652 4.3576 7.6241 C 0 0 0 0 0 0 -4.2447 4.8083 8.5904 C 0 0 0 0 0 0 -2.8637 4.7516 8.3270 C 0 0 0 0 0 0 -2.4021 4.2479 7.0963 C 0 0 0 0 0 0 -1.9777 5.1847 9.2527 F 0 0 0 0 0 0 -3.1939 5.5715 3.9269 N 0 0 0 0 0 0 -2.8212 6.8552 3.9693 C 0 0 0 0 0 0 -1.6773 7.2305 3.7240 O 0 0 0 0 0 0 -3.9224 7.8006 4.3617 C 0 0 0 0 0 0 -3.6595 9.1764 4.5531 C 0 0 0 0 0 0 -4.6295 10.0471 4.9130 N 0 0 0 0 0 0 -5.8749 9.5493 5.0968 C 0 0 0 0 0 0 -6.9236 10.4074 5.4815 C 0 0 0 0 0 0 -8.2282 9.9164 5.6803 C 0 0 0 0 0 0 -8.4963 8.5487 5.4927 C 0 0 0 0 0 0 -7.4586 7.6783 5.1063 C 0 0 0 0 0 0 -6.1482 8.1566 4.9044 C 0 0 0 0 0 0 -5.1723 7.2927 4.5307 N 0 0 0 0 0 0 -3.4488 3.8495 1.7932 O 0 0 0 0 0 0 -1.2393 3.0645 -0.3786 C 0 0 0 0 0 0 -0.2293 2.3512 -0.8946 N 0 0 0 0 0 0 0.6787 2.7404 -1.1329 H 0 0 0 0 0 0 -0.6108 1.0415 -1.0622 C 0 0 0 0 0 0 -1.9057 0.9523 -0.6136 C 0 0 0 0 0 0 1.3153 7.1742 -2.3839 O 0 0 0 0 0 0 1.7470 4.1014 -3.5887 H 0 0 0 0 0 0 2.8661 5.4511 -3.6653 H 0 0 0 0 0 0 2.4143 4.7976 -2.1096 H 0 0 0 0 0 0 -0.3407 7.1856 -4.4767 H 0 0 0 0 0 0 1.3063 6.8826 -5.0120 H 0 0 0 0 0 0 0.1160 5.5922 -5.0604 H 0 0 0 0 0 0 -0.6261 4.4963 -2.7221 H 0 0 0 0 0 0 -1.2250 6.1006 -2.4524 H 0 0 0 0 0 0 -0.1262 6.3410 -0.3444 H 0 0 0 0 0 0 0.8248 4.9094 -0.5222 H 0 0 0 0 0 0 -0.2299 4.7218 1.8705 H 0 0 0 0 0 0 -1.5075 5.8640 1.6203 H 0 0 0 0 0 0 -3.6233 2.7383 4.2977 H 0 0 0 0 0 0 -2.0225 2.5593 4.9537 H 0 0 0 0 0 0 -5.4246 3.5113 5.6614 H 0 0 0 0 0 0 -6.2248 4.4020 7.8316 H 0 0 0 0 0 0 -4.5928 5.1976 9.5361 H 0 0 0 0 0 0 -1.3385 4.2197 6.9104 H 0 0 0 0 0 0 -4.1400 5.4392 4.2660 H 0 0 0 0 0 0 -2.6657 9.5817 4.4200 H 0 0 0 0 0 0 -6.7134 11.4566 5.6268 H 0 0 0 0 0 0 -9.0206 10.5905 5.9785 H 0 0 0 0 0 0 -9.4978 8.1690 5.6471 H 0 0 0 0 0 0 -7.6670 6.6296 4.9657 H 0 0 0 0 0 0 -3.9290 4.6134 2.1008 H 0 0 0 0 0 0 0.0471 0.2825 -1.4730 H 0 0 0 0 0 0 -2.5834 0.1083 -0.5539 H 0 0 0 0 0 0 0.7532 7.9102 -2.5819 H 0 0 0 0 0 0 -2.2521 2.2110 -0.1969 N 0 3 0 0 0 0 -3.1204 2.4859 0.2687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 49 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 34 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 13 53 1 0 0 0 13 54 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 56 1 0 0 0 17 18 2 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 58 1 0 0 0 21 22 1 0 0 0 21 59 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 33 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 30 31 2 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 69 2 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 39 2 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 39 69 1 0 0 0 40 68 1 0 0 0 69 70 1 0 0 0 M CHG 1 69 1 M END > ZINC03942066 > 6_R_35_8_5_7 > 9_S_34_11_8_10 > 11_S_21_9_13_12 > 54.1324 > 5.96747e-05 > 1 > 6_R_35_8_5_7 > 9_S_34_11_8_10 > 11_S_21_9_13_12 $$$$ ZINC03942691 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 4.7304 -5.8668 3.2195 C 0 0 0 0 0 0 6.0363 -5.1172 3.0202 C 0 0 0 0 0 0 7.1258 -5.3886 3.8731 C 0 0 0 0 0 0 8.3424 -4.7016 3.7108 C 0 0 0 0 0 0 8.4797 -3.7433 2.6903 C 0 0 0 0 0 0 7.4014 -3.4619 1.8263 C 0 0 0 0 0 0 6.1686 -4.1407 2.0033 C 0 0 0 0 0 0 5.0836 -3.9045 1.1277 N 0 0 0 0 0 0 4.2951 -2.8199 1.1398 C 0 0 0 0 0 0 4.4279 -1.8838 1.9331 O 0 0 0 0 0 0 3.1850 -2.7608 0.0794 C 0 0 2 0 0 0 2.6939 -3.7343 0.0718 H 0 0 0 0 0 0 3.8635 -2.4714 -1.2241 C 0 0 0 0 0 0 4.5135 -1.2388 -1.4884 C 0 0 0 0 0 0 5.1517 -0.9924 -2.7188 C 0 0 0 0 0 0 5.1461 -1.9763 -3.7224 C 0 0 0 0 0 0 4.4984 -3.2018 -3.4894 C 0 0 0 0 0 0 3.8652 -3.4407 -2.2546 C 0 0 0 0 0 0 2.2699 -1.6682 0.4111 N 0 0 0 0 0 0 0.9166 -1.7060 0.3713 C 0 0 0 0 0 0 0.0000 -2.9526 -0.2639 S 0 0 0 0 0 0 0.4395 -0.5810 0.9654 N 0 0 0 0 0 0 -0.9168 -0.1826 1.1567 C 0 0 0 0 0 0 -1.7758 -0.0712 0.0350 C 0 0 0 0 0 0 -3.1148 0.3301 0.1911 C 0 0 0 0 0 0 -3.5969 0.6424 1.4728 C 0 0 0 0 0 0 -2.7527 0.5640 2.5930 C 0 0 0 0 0 0 -1.4022 0.1712 2.4519 C 0 0 0 0 0 0 -0.5491 0.1493 3.6598 N 0 3 0 0 0 0 -1.0904 -0.0682 4.7380 O 0 0 0 0 0 0 0.6475 0.3962 3.5362 O 0 5 0 0 0 0 -5.2973 1.1619 1.6841 S 0 0 0 0 0 0 -6.0792 0.6753 0.5390 O 0 0 0 0 0 0 -5.7037 0.8638 3.0644 O 0 0 0 0 0 0 -5.1922 2.8821 1.5404 N 0 0 0 0 0 0 -4.9715 3.4582 0.2089 C 0 0 0 0 0 0 -4.6256 3.6455 2.6584 C 0 0 0 0 0 0 7.5901 -2.4360 0.7206 C 0 0 0 0 0 0 4.4853 -6.4508 2.3325 H 0 0 0 0 0 0 4.7873 -6.5497 4.0674 H 0 0 0 0 0 0 3.9177 -5.1651 3.4101 H 0 0 0 0 0 0 7.0346 -6.1235 4.6597 H 0 0 0 0 0 0 9.1729 -4.9112 4.3694 H 0 0 0 0 0 0 9.4209 -3.2262 2.5734 H 0 0 0 0 0 0 4.8747 -4.6259 0.4568 H 0 0 0 0 0 0 4.5358 -0.4694 -0.7297 H 0 0 0 0 0 0 5.6449 -0.0468 -2.8925 H 0 0 0 0 0 0 5.6317 -1.7898 -4.6695 H 0 0 0 0 0 0 4.4818 -3.9585 -4.2607 H 0 0 0 0 0 0 3.3623 -4.3856 -2.1047 H 0 0 0 0 0 0 2.7349 -0.9190 0.9039 H 0 0 0 0 0 0 1.1116 -0.0443 1.4977 H 0 0 0 0 0 0 -1.4147 -0.3123 -0.9554 H 0 0 0 0 0 0 -3.7757 0.3939 -0.6619 H 0 0 0 0 0 0 -3.1499 0.8182 3.5655 H 0 0 0 0 0 0 -5.6225 2.9780 -0.5232 H 0 0 0 0 0 0 -5.1990 4.5245 0.2050 H 0 0 0 0 0 0 -3.9370 3.3160 -0.1039 H 0 0 0 0 0 0 -5.0315 3.2872 3.6057 H 0 0 0 0 0 0 -3.5411 3.5400 2.6850 H 0 0 0 0 0 0 -4.8754 4.7032 2.5710 H 0 0 0 0 0 0 7.0507 -1.5202 0.9630 H 0 0 0 0 0 0 8.6419 -2.1831 0.5876 H 0 0 0 0 0 0 7.2164 -2.8147 -0.2311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 45 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 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 32 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 32 33 2 0 0 0 32 34 2 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC03942691 > 11_S_19_9_13_12 > -14.5437 > 0.000102016 > 1 > 11_S_19_9_13_12 $$$$ ZINC03943859 3D Structure written by MMmdl. 69 74 0 0 1 0 999 V2000 3.4570 3.4574 -6.2246 C 0 0 0 0 0 0 3.5305 2.0627 -5.5926 C 0 0 0 0 0 0 2.1431 1.4732 -5.3018 C 0 0 0 0 0 0 2.2313 0.0756 -4.6674 C 0 0 0 0 0 0 0.8962 -0.5369 -4.3420 C 0 0 0 0 0 0 -0.7425 -1.3904 -3.0684 C 0 0 0 0 0 0 -1.1274 -1.4285 -4.3896 C 0 0 0 0 0 0 -0.0706 -0.9976 -5.1663 N 0 0 0 0 0 0 0.1518 -1.1979 -6.6247 C 0 0 0 0 0 0 1.2442 -2.2514 -6.7642 C 0 0 0 0 0 0 2.4192 -1.9907 -7.5154 C 0 0 0 0 0 0 3.6106 -2.7121 -7.2477 C 0 0 0 0 0 0 3.6432 -3.6553 -6.1948 C 0 0 0 0 0 0 2.4197 -3.9759 -5.5762 C 0 0 0 0 0 0 1.2084 -3.3695 -5.9015 C 0 0 0 0 0 0 2.6611 -4.8309 -4.5366 O 0 0 0 0 0 0 4.0259 -4.8462 -4.4816 C 0 0 0 0 0 0 4.6649 -4.3125 -5.5420 N 0 0 0 0 0 0 4.5967 -5.4037 -3.2703 C 0 0 0 0 0 0 5.4610 -6.5147 -3.3666 C 0 0 0 0 0 0 5.9831 -7.1088 -2.2024 C 0 0 0 0 0 0 5.6392 -6.5888 -0.9412 C 0 0 0 0 0 0 4.7884 -5.4693 -0.8499 C 0 0 0 0 0 0 4.2603 -4.8493 -2.0046 C 0 0 0 0 0 0 3.4272 -3.6310 -1.8344 C 0 0 0 0 0 0 2.0754 -2.2897 -0.9566 N 0 0 0 0 0 0 2.9518 -1.5969 -1.6944 N 0 0 0 0 0 0 3.7818 -2.4347 -2.3271 N 0 0 0 0 0 0 -2.3967 -1.9805 -4.9255 C 0 0 0 0 0 0 -3.3352 -2.3479 -4.2255 O 0 0 0 0 0 0 -1.3367 -1.8978 -1.7846 C 0 0 0 0 0 0 -1.3083 -0.8447 -0.6655 C 0 0 0 0 0 0 -1.8683 -1.3915 0.6319 C 0 0 0 0 0 0 -3.1873 -1.0861 1.0296 C 0 0 0 0 0 0 -3.6988 -1.6069 2.2344 C 0 0 0 0 0 0 -2.8951 -2.4339 3.0432 C 0 0 0 0 0 0 -1.5790 -2.7406 2.6470 C 0 0 0 0 0 0 -1.0656 -2.2207 1.4436 C 0 0 0 0 0 0 4.4571 3.8485 -6.4154 H 0 0 0 0 0 0 2.9241 3.4368 -7.1756 H 0 0 0 0 0 0 2.9480 4.1639 -5.5680 H 0 0 0 0 0 0 4.1081 2.1177 -4.6680 H 0 0 0 0 0 0 4.0834 1.3956 -6.2560 H 0 0 0 0 0 0 1.5722 1.4414 -6.2275 H 0 0 0 0 0 0 1.6029 2.1398 -4.6278 H 0 0 0 0 0 0 2.7865 0.1456 -3.7319 H 0 0 0 0 0 0 2.7902 -0.6238 -5.2836 H 0 0 0 0 0 0 -0.7556 -1.5305 -7.1239 H 0 0 0 0 0 0 0.4454 -0.2521 -7.0772 H 0 0 0 0 0 0 2.4610 -1.1577 -8.2048 H 0 0 0 0 0 0 4.5370 -2.4613 -7.7425 H 0 0 0 0 0 0 0.3564 -3.6368 -5.2969 H 0 0 0 0 0 0 5.7117 -6.9111 -4.3396 H 0 0 0 0 0 0 6.6419 -7.9619 -2.2763 H 0 0 0 0 0 0 6.0337 -7.0378 -0.0414 H 0 0 0 0 0 0 4.5383 -5.0549 0.1164 H 0 0 0 0 0 0 -2.4596 -2.0342 -6.0105 H 0 0 0 0 0 0 -0.7755 -2.7815 -1.4737 H 0 0 0 0 0 0 -2.3621 -2.2290 -1.9399 H 0 0 0 0 0 0 -0.2857 -0.5151 -0.4756 H 0 0 0 0 0 0 -1.8705 0.0409 -0.9629 H 0 0 0 0 0 0 -3.8133 -0.4541 0.4167 H 0 0 0 0 0 0 -4.7083 -1.3727 2.5395 H 0 0 0 0 0 0 -3.2867 -2.8338 3.9672 H 0 0 0 0 0 0 -0.9594 -3.3758 3.2638 H 0 0 0 0 0 0 -0.0531 -2.4654 1.1460 H 0 0 0 0 0 0 2.3459 -3.5980 -1.0409 N 0 5 0 0 0 0 0.5218 -0.8665 -3.1033 N 0 3 0 0 0 0 1.2017 -0.9561 -2.3333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 8 1 0 0 0 5 68 2 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 6 68 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 48 1 0 0 0 9 49 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 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 52 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 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 25 28 2 0 0 0 25 67 1 0 0 0 26 27 2 0 0 0 26 67 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 68 69 1 0 0 0 M CHG 2 67 -1 68 1 M END > ZINC03943859 > -15.8996 > 7.63285e-05 > 1 $$$$ ZINC03943860 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 -8.7474 10.1023 -1.1234 C 0 0 0 0 0 0 -7.8579 9.2882 -0.1768 C 0 0 0 0 0 0 -7.8963 7.7830 -0.4796 C 0 0 0 0 0 0 -7.0085 6.9801 0.4884 C 0 0 0 0 0 0 -6.7212 5.5475 0.1138 C 0 0 0 0 0 0 -5.4601 3.7716 -0.2284 C 0 0 0 0 0 0 -6.7524 3.3763 -0.4584 C 0 0 0 0 0 0 -7.5275 4.4928 -0.1814 N 0 0 0 0 0 0 -9.0120 4.5151 -0.1012 C 0 0 0 0 0 0 -9.4102 4.3922 1.3580 C 0 0 0 0 0 0 -9.5165 3.1216 1.9794 C 0 0 0 0 0 0 -9.4774 3.0074 3.3902 C 0 0 0 0 0 0 -9.2608 4.1583 4.1791 C 0 0 0 0 0 0 -9.2828 5.4079 3.5262 C 0 0 0 0 0 0 -9.4561 5.5556 2.1484 C 0 0 0 0 0 0 -8.9651 6.3804 4.4373 O 0 0 0 0 0 0 -8.5876 5.6382 5.5216 C 0 0 0 0 0 0 -8.9492 4.3423 5.5094 N 0 0 0 0 0 0 -7.7093 6.3081 6.4605 C 0 0 0 0 0 0 -8.1665 6.6028 7.7615 C 0 0 0 0 0 0 -7.3314 7.2901 8.6628 C 0 0 0 0 0 0 -6.0402 7.6792 8.2594 C 0 0 0 0 0 0 -5.5825 7.3677 6.9632 C 0 0 0 0 0 0 -6.3976 6.6684 6.0454 C 0 0 0 0 0 0 -5.8469 6.3199 4.7090 C 0 0 0 0 0 0 -4.8170 6.4732 2.8885 N 0 0 0 0 0 0 -5.1385 5.1892 3.0951 N 0 0 0 0 0 0 -5.8065 5.0625 4.2438 N 0 0 0 0 0 0 -7.2959 2.0388 -0.8613 C 0 0 0 0 0 0 -8.0523 2.0916 -2.0556 O 0 0 0 0 0 0 -4.0650 2.6923 -0.3546 S 0 0 0 0 0 0 -2.7471 3.7977 0.0257 C 0 0 0 0 0 0 -2.0229 4.4083 -1.0173 C 0 0 0 0 0 0 -1.0016 5.3306 -0.7151 C 0 0 0 0 0 0 -0.7101 5.6440 0.6275 C 0 0 0 0 0 0 -1.4319 5.0268 1.6679 C 0 0 0 0 0 0 -2.4439 4.0956 1.3681 C 0 0 0 0 0 0 -8.4352 9.9856 -2.1616 H 0 0 0 0 0 0 -9.7916 9.7970 -1.0487 H 0 0 0 0 0 0 -8.6977 11.1647 -0.8819 H 0 0 0 0 0 0 -8.1741 9.4632 0.8533 H 0 0 0 0 0 0 -6.8324 9.6552 -0.2443 H 0 0 0 0 0 0 -7.5579 7.6205 -1.5038 H 0 0 0 0 0 0 -8.9312 7.4557 -0.4298 H 0 0 0 0 0 0 -7.3568 7.0021 1.5194 H 0 0 0 0 0 0 -6.0346 7.4708 0.5295 H 0 0 0 0 0 0 -9.4011 5.4180 -0.5603 H 0 0 0 0 0 0 -9.4310 3.6868 -0.6688 H 0 0 0 0 0 0 -9.5396 2.2177 1.3893 H 0 0 0 0 0 0 -9.4738 2.0440 3.8762 H 0 0 0 0 0 0 -9.4252 6.5500 1.7367 H 0 0 0 0 0 0 -9.1616 6.3048 8.0570 H 0 0 0 0 0 0 -7.6811 7.5206 9.6586 H 0 0 0 0 0 0 -5.3937 8.2087 8.9437 H 0 0 0 0 0 0 -4.5863 7.6512 6.6552 H 0 0 0 0 0 0 -6.4735 1.3378 -1.0063 H 0 0 0 0 0 0 -7.9037 1.6341 -0.0533 H 0 0 0 0 0 0 -8.2815 1.2081 -2.3127 H 0 0 0 0 0 0 -2.2477 4.1733 -2.0474 H 0 0 0 0 0 0 -0.4432 5.8017 -1.5112 H 0 0 0 0 0 0 0.0659 6.3587 0.8633 H 0 0 0 0 0 0 -1.2218 5.2726 2.6999 H 0 0 0 0 0 0 -2.9991 3.6371 2.1758 H 0 0 0 0 0 0 -5.2779 7.2244 3.8977 N 0 5 0 0 0 0 -5.4731 5.0786 0.1316 N 0 3 0 0 0 0 -4.7051 5.5650 0.5910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 8 1 0 0 0 5 65 2 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 6 65 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 47 1 0 0 0 9 48 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 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 51 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 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 28 2 0 0 0 25 64 1 0 0 0 26 27 2 0 0 0 26 64 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 65 66 1 0 0 0 M CHG 2 64 -1 65 1 M END > ZINC03943860 > -24.3964 > 7.55132e-05 > 1 $$$$ ZINC03943970 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 2.8067 3.4069 -0.4400 C 0 0 0 0 0 0 1.4195 2.8009 -0.3915 C 0 0 0 0 0 0 1.2513 1.4336 -0.0991 C 0 0 0 0 0 0 -0.0389 0.8720 -0.0632 C 0 0 0 0 0 0 -1.1803 1.6633 -0.3198 C 0 0 0 0 0 0 -0.9999 3.0355 -0.6053 C 0 0 0 0 0 0 0.2883 3.6002 -0.6455 C 0 0 0 0 0 0 -2.5283 1.0624 -0.2965 C 0 0 0 0 0 0 -3.3704 1.0185 -1.4229 C 0 0 0 0 0 0 -4.5726 0.4401 -1.3790 N 0 0 0 0 0 0 -4.9900 -0.0726 -0.2291 C 0 0 0 0 0 0 -4.2900 -0.0642 0.8991 N 0 0 0 0 0 0 -3.0645 0.4853 0.8697 C 0 0 0 0 0 0 -2.3220 0.4884 2.0325 O 0 0 0 0 0 0 -2.8870 -0.1012 3.1970 C 0 0 0 0 0 0 -1.9262 0.0170 4.3020 C 0 0 0 0 0 0 -1.1206 0.1261 5.2129 C 0 0 0 0 0 0 -0.1626 0.2621 6.3192 C 0 0 0 0 0 0 -0.5052 -0.5648 7.4117 O 0 0 0 0 0 0 -6.3393 -0.6706 -0.2022 C 0 0 0 0 0 0 -7.0894 -0.8257 -1.3866 C 0 0 0 0 0 0 -8.3672 -1.3919 -1.3098 C 0 0 0 0 0 0 -8.9252 -1.7893 -0.1516 N 0 0 0 0 0 0 -8.2105 -1.6487 0.9796 C 0 0 0 0 0 0 -6.9229 -1.0980 1.0088 C 0 0 0 0 0 0 -2.9672 1.5216 -2.5986 N 0 0 0 0 0 0 -3.7322 2.7732 -3.5007 S 0 0 0 0 0 0 -2.8804 3.9526 -3.2748 O 0 0 0 0 0 0 -3.9290 2.2374 -4.8571 O 0 0 0 0 0 0 -5.3110 3.0178 -2.6633 C 0 0 0 0 0 0 -5.3349 3.8137 -1.5042 C 0 0 0 0 0 0 -6.5438 3.9273 -0.8049 C 0 0 0 0 0 0 -7.6733 3.2381 -1.2870 C 0 0 0 0 0 0 -7.5358 2.4754 -2.4664 C 0 0 0 0 0 0 -6.3846 2.3606 -3.1456 N 0 0 0 0 0 0 -9.0016 3.3182 -0.5452 C 0 0 0 0 0 0 -10.1017 3.9474 -1.4132 C 0 0 0 0 0 0 -9.4267 1.9482 0.0035 C 0 0 0 0 0 0 3.2025 3.3585 -1.4547 H 0 0 0 0 0 0 2.7857 4.4518 -0.1289 H 0 0 0 0 0 0 3.4897 2.8733 0.2215 H 0 0 0 0 0 0 2.1104 0.8080 0.0960 H 0 0 0 0 0 0 -0.1457 -0.1798 0.1613 H 0 0 0 0 0 0 -1.8502 3.6733 -0.8005 H 0 0 0 0 0 0 0.4019 4.6503 -0.8745 H 0 0 0 0 0 0 -3.8083 0.4050 3.4890 H 0 0 0 0 0 0 -3.1006 -1.1595 3.0398 H 0 0 0 0 0 0 0.8311 0.0070 5.9490 H 0 0 0 0 0 0 -0.1435 1.3058 6.6359 H 0 0 0 0 0 0 0.2274 -1.1269 7.6162 H 0 0 0 0 0 0 -6.6882 -0.5136 -2.3412 H 0 0 0 0 0 0 -8.9642 -1.5198 -2.2007 H 0 0 0 0 0 0 -8.6842 -1.9819 1.8912 H 0 0 0 0 0 0 -6.3905 -1.0032 1.9435 H 0 0 0 0 0 0 -1.9804 1.7125 -2.5787 H 0 0 0 0 0 0 -4.4362 4.3108 -1.1709 H 0 0 0 0 0 0 -6.5977 4.5263 0.0925 H 0 0 0 0 0 0 -8.3758 1.9299 -2.8704 H 0 0 0 0 0 0 -8.8601 3.9753 0.3146 H 0 0 0 0 0 0 -10.3200 3.3431 -2.2942 H 0 0 0 0 0 0 -11.0306 4.0540 -0.8519 H 0 0 0 0 0 0 -9.8117 4.9414 -1.7555 H 0 0 0 0 0 0 -8.6585 1.5274 0.6530 H 0 0 0 0 0 0 -10.3425 2.0259 0.5902 H 0 0 0 0 0 0 -9.6132 1.2313 -0.7962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 13 2 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 11 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 3 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03943970 > -204.21 > 4.94222e-05 > 1 $$$$ ZINC03944686 3D Structure written by MMmdl. 73 75 0 0 1 0 999 V2000 -4.3687 5.7534 2.5167 C 0 0 0 0 0 0 -2.9870 5.4077 1.9431 C 0 0 0 0 0 0 -2.1196 6.6731 1.8561 C 0 0 0 0 0 0 -2.3321 4.2806 2.7791 C 0 0 0 0 0 0 -0.9773 3.8826 2.3334 N 0 0 1 0 0 0 -0.7503 3.4917 0.9262 C 0 0 0 0 0 0 -0.5856 1.9629 0.8051 C 0 0 2 0 0 0 0.2430 1.6270 1.4294 H 0 0 0 0 0 0 -0.3310 1.4743 -0.6374 C 0 0 2 0 0 0 0.5734 1.9708 -0.9946 H 0 0 0 0 0 0 -1.4628 1.8111 -1.6427 C 0 0 0 0 0 0 -1.3605 1.0796 -2.9736 C 0 0 0 0 0 0 -0.2738 1.3305 -3.8385 C 0 0 0 0 0 0 -0.1720 0.6467 -5.0652 C 0 0 0 0 0 0 -1.1582 -0.2875 -5.4356 C 0 0 0 0 0 0 -2.2456 -0.5390 -4.5772 C 0 0 0 0 0 0 -2.3471 0.1426 -3.3489 C 0 0 0 0 0 0 -0.0796 0.0382 -0.5887 N 0 0 0 0 0 0 1.0995 -0.5545 -0.9833 C 0 0 0 0 0 0 2.0932 0.0184 -1.4272 O 0 0 0 0 0 0 0.9911 -1.8724 -0.8016 O 0 0 0 0 0 0 2.0721 -2.7101 -1.1809 C 0 0 0 0 0 0 1.7964 -4.1746 -0.8921 C 0 0 0 0 0 0 1.1766 -4.5793 0.3043 C 0 0 0 0 0 0 0.9701 -5.9521 0.5265 C 0 0 0 0 0 0 1.3974 -6.8631 -0.4546 C 0 0 0 0 0 0 2.0005 -6.4843 -1.5977 N 0 0 0 0 0 0 2.1950 -5.1669 -1.8062 C 0 0 0 0 0 0 -1.7704 1.3712 1.3011 O 0 0 0 0 0 0 0.3517 3.9446 3.4415 S 0 0 0 0 0 0 -0.1644 3.5175 4.7496 O 0 0 0 0 0 0 1.4797 3.2459 2.8102 O 0 0 0 0 0 0 0.7475 5.6899 3.5097 C 0 0 0 0 0 0 1.5299 6.2641 2.4907 C 0 0 0 0 0 0 1.8322 7.6402 2.5309 C 0 0 0 0 0 0 1.3548 8.4471 3.5959 C 0 0 0 0 0 0 0.5799 7.8516 4.6132 C 0 0 0 0 0 0 0.2763 6.4763 4.5771 C 0 0 0 0 0 0 1.5975 9.7972 3.7131 O 0 0 0 0 0 0 2.4006 10.4241 2.7235 C 0 0 0 0 0 0 -4.2939 6.1377 3.5347 H 0 0 0 0 0 0 -4.8690 6.5113 1.9129 H 0 0 0 0 0 0 -5.0170 4.8767 2.5400 H 0 0 0 0 0 0 -3.1681 5.0529 0.9296 H 0 0 0 0 0 0 -1.9208 7.0892 2.8436 H 0 0 0 0 0 0 -1.1629 6.4696 1.3763 H 0 0 0 0 0 0 -2.6128 7.4473 1.2678 H 0 0 0 0 0 0 -2.9733 3.3987 2.7722 H 0 0 0 0 0 0 -2.2820 4.5951 3.8230 H 0 0 0 0 0 0 0.1541 3.9849 0.5669 H 0 0 0 0 0 0 -1.5574 3.8344 0.2854 H 0 0 0 0 0 0 -2.4319 1.5812 -1.1987 H 0 0 0 0 0 0 -1.4757 2.8813 -1.8473 H 0 0 0 0 0 0 0.4963 2.0346 -3.5579 H 0 0 0 0 0 0 0.6673 0.8351 -5.7187 H 0 0 0 0 0 0 -1.0780 -0.8138 -6.3757 H 0 0 0 0 0 0 -3.0007 -1.2583 -4.8594 H 0 0 0 0 0 0 -3.1828 -0.0633 -2.6957 H 0 0 0 0 0 0 -0.7965 -0.5637 -0.2149 H 0 0 0 0 0 0 2.2717 -2.5820 -2.2461 H 0 0 0 0 0 0 2.9741 -2.4120 -0.6444 H 0 0 0 0 0 0 0.8648 -3.8513 1.0393 H 0 0 0 0 0 0 0.4947 -6.3024 1.4305 H 0 0 0 0 0 0 1.2546 -7.9246 -0.3160 H 0 0 0 0 0 0 2.6855 -4.8992 -2.7307 H 0 0 0 0 0 0 -1.8512 1.6782 2.1946 H 0 0 0 0 0 0 1.8932 5.6430 1.6853 H 0 0 0 0 0 0 2.4330 8.0516 1.7343 H 0 0 0 0 0 0 0.2171 8.4590 5.4297 H 0 0 0 0 0 0 -0.3171 6.0230 5.3577 H 0 0 0 0 0 0 3.4012 9.9911 2.6884 H 0 0 0 0 0 0 1.9417 10.3568 1.7361 H 0 0 0 0 0 0 2.5081 11.4816 2.9647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 6 51 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 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 11 53 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 55 1 0 0 0 15 16 2 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 57 1 0 0 0 17 58 1 0 0 0 18 19 1 0 0 0 18 59 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 60 1 0 0 0 22 61 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 62 1 0 0 0 25 26 1 0 0 0 25 63 1 0 0 0 26 27 2 0 0 0 26 64 1 0 0 0 27 28 1 0 0 0 28 65 1 0 0 0 29 66 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 69 1 0 0 0 38 70 1 0 0 0 39 40 1 0 0 0 40 71 1 0 0 0 40 72 1 0 0 0 40 73 1 0 0 0 M END > ZINC03944686 > 7_R_29_9_6_8 > 9_S_18_7_11_10 > -55.0103 > 6.31616e-05 > 1 > 5_S_30_6_4 > 7_R_29_9_6_8 > 9_S_18_7_11_10 $$$$ ZINC03944688 3D Structure written by MMmdl. 74 76 0 0 1 0 999 V2000 0.3426 5.5816 4.5425 C 0 0 0 0 0 0 0.5295 4.0841 4.2484 C 0 0 0 0 0 0 1.0536 3.3525 5.4917 C 0 0 0 0 0 0 -0.7820 3.4382 3.7514 C 0 0 0 0 0 0 -1.2534 4.0252 2.4778 N 0 0 1 0 0 0 -0.3690 3.9973 1.2894 C 0 0 0 0 0 0 0.2382 2.6078 1.0110 C 0 0 2 0 0 0 0.7651 2.2581 1.8981 H 0 0 0 0 0 0 1.2283 2.6122 -0.1804 C 0 0 2 0 0 0 1.9855 3.3749 0.0136 H 0 0 0 0 0 0 0.5900 2.9532 -1.5520 C 0 0 0 0 0 0 1.4670 2.5911 -2.7415 C 0 0 0 0 0 0 2.5910 3.3831 -3.0575 C 0 0 0 0 0 0 3.4201 3.0336 -4.1409 C 0 0 0 0 0 0 3.1284 1.8924 -4.9125 C 0 0 0 0 0 0 2.0049 1.1021 -4.6029 C 0 0 0 0 0 0 1.1740 1.4511 -3.5208 C 0 0 0 0 0 0 1.9513 1.3456 -0.2415 N 0 0 0 0 0 0 2.9522 0.9935 0.6350 C 0 0 0 0 0 0 3.3292 1.6450 1.6075 O 0 0 0 0 0 0 3.4561 -0.1763 0.2511 O 0 0 0 0 0 0 4.5408 -0.7316 0.9753 C 0 0 0 0 0 0 5.0345 -2.0246 0.3550 C 0 0 0 0 0 0 5.5516 -3.0515 1.1656 C 0 0 0 0 0 0 6.0135 -4.2296 0.5539 C 0 0 0 0 0 0 5.9524 -4.3517 -0.8497 C 0 0 0 0 0 0 5.4567 -3.3476 -1.6306 N 0 3 0 0 0 0 5.0078 -2.1996 -1.0459 C 0 0 0 0 0 0 5.4153 -3.4832 -2.9062 O 0 5 0 0 0 0 -0.8241 1.7173 0.7337 O 0 0 0 0 0 0 -2.9179 4.4728 2.2908 S 0 0 0 0 0 0 -3.4291 4.8435 3.6180 O 0 0 0 0 0 0 -2.9979 5.4137 1.1641 O 0 0 0 0 0 0 -3.6818 2.9280 1.8059 C 0 0 0 0 0 0 -3.9466 2.6681 0.4485 C 0 0 0 0 0 0 -4.5166 1.4358 0.0703 C 0 0 0 0 0 0 -4.8280 0.4593 1.0515 C 0 0 0 0 0 0 -4.5629 0.7418 2.4079 C 0 0 0 0 0 0 -3.9912 1.9714 2.7896 C 0 0 0 0 0 0 -5.3818 -0.7698 0.7724 O 0 0 0 0 0 0 -5.6487 -1.0930 -0.5847 C 0 0 0 0 0 0 -0.4190 5.7441 5.3060 H 0 0 0 0 0 0 1.2696 6.0358 4.8930 H 0 0 0 0 0 0 0.0303 6.1270 3.6513 H 0 0 0 0 0 0 1.2989 3.9838 3.4825 H 0 0 0 0 0 0 1.2372 2.2984 5.2808 H 0 0 0 0 0 0 1.9951 3.7837 5.8336 H 0 0 0 0 0 0 0.3432 3.4097 6.3173 H 0 0 0 0 0 0 -1.5456 3.5662 4.5195 H 0 0 0 0 0 0 -0.6707 2.3598 3.6395 H 0 0 0 0 0 0 0.4265 4.7288 1.4350 H 0 0 0 0 0 0 -0.9192 4.3418 0.4138 H 0 0 0 0 0 0 -0.3620 2.4334 -1.6661 H 0 0 0 0 0 0 0.3513 4.0159 -1.6015 H 0 0 0 0 0 0 2.8270 4.2568 -2.4670 H 0 0 0 0 0 0 4.2824 3.6395 -4.3791 H 0 0 0 0 0 0 3.7662 1.6227 -5.7421 H 0 0 0 0 0 0 1.7821 0.2266 -5.1959 H 0 0 0 0 0 0 0.3156 0.8358 -3.2910 H 0 0 0 0 0 0 1.7634 0.7105 -1.0015 H 0 0 0 0 0 0 5.3677 -0.0202 1.0052 H 0 0 0 0 0 0 4.2323 -0.9162 2.0055 H 0 0 0 0 0 0 5.5923 -2.9399 2.2409 H 0 0 0 0 0 0 6.4132 -5.0378 1.1493 H 0 0 0 0 0 0 6.2819 -5.2158 -1.4077 H 0 0 0 0 0 0 4.6376 -1.4665 -1.7476 H 0 0 0 0 0 0 -1.3888 1.7094 1.4916 H 0 0 0 0 0 0 -3.7006 3.4108 -0.2965 H 0 0 0 0 0 0 -4.7016 1.2639 -0.9790 H 0 0 0 0 0 0 -4.8036 0.0050 3.1606 H 0 0 0 0 0 0 -3.7915 2.1892 3.8288 H 0 0 0 0 0 0 -4.7359 -1.0921 -1.1820 H 0 0 0 0 0 0 -6.0760 -2.0943 -0.6386 H 0 0 0 0 0 0 -6.3703 -0.4032 -1.0245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 51 1 0 0 0 6 52 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 30 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 53 1 0 0 0 11 54 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 56 1 0 0 0 15 16 2 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 58 1 0 0 0 17 59 1 0 0 0 18 19 1 0 0 0 18 60 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 61 1 0 0 0 22 62 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 63 1 0 0 0 25 26 1 0 0 0 25 64 1 0 0 0 26 27 2 0 0 0 26 65 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 66 1 0 0 0 30 67 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 70 1 0 0 0 39 71 1 0 0 0 40 41 1 0 0 0 41 72 1 0 0 0 41 73 1 0 0 0 41 74 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC03944688 > 7_R_30_9_6_8 > 9_S_18_7_11_10 > -33.8847 > 9.24481e-05 > 1 > 5_S_31_6_4 > 7_R_30_9_6_8 > 9_S_18_7_11_10 $$$$ ZINC03944689 3D Structure written by MMmdl. 70 72 0 0 1 0 999 V2000 8.7098 2.4512 -1.3097 C 0 0 0 0 0 0 7.6417 1.5817 -0.6312 C 0 0 0 0 0 0 8.2879 0.3230 -0.0319 C 0 0 0 0 0 0 6.8611 2.4179 0.4128 C 0 0 0 0 0 0 5.8188 1.6718 1.1542 N 0 0 1 0 0 0 4.7801 0.9262 0.4124 C 0 0 0 0 0 0 3.4293 1.6682 0.4738 C 0 0 2 0 0 0 3.1143 1.7839 1.5112 H 0 0 0 0 0 0 2.2909 0.9665 -0.2972 C 0 0 2 0 0 0 2.1457 -0.0180 0.1521 H 0 0 0 0 0 0 2.5801 0.7387 -1.8051 C 0 0 0 0 0 0 1.3454 0.4593 -2.6510 C 0 0 0 0 0 0 0.5765 -0.7017 -2.4211 C 0 0 0 0 0 0 -0.5814 -0.9469 -3.1835 C 0 0 0 0 0 0 -0.9720 -0.0377 -4.1849 C 0 0 0 0 0 0 -0.2040 1.1180 -4.4232 C 0 0 0 0 0 0 0.9520 1.3668 -3.6581 C 0 0 0 0 0 0 1.0761 1.7536 -0.1088 N 0 0 0 0 0 0 -0.0560 1.3281 0.4623 C 0 0 0 0 0 0 -0.1882 0.2021 0.9383 O 0 0 0 0 0 0 -1.1655 2.3392 0.4840 C 0 0 0 0 0 0 -0.8969 3.6429 0.9648 C 0 0 0 0 0 0 -1.9145 4.6146 1.0183 C 0 0 0 0 0 0 -3.2151 4.2909 0.5923 C 0 0 0 0 0 0 -3.4937 2.9970 0.1136 C 0 0 0 0 0 0 -2.4812 2.0178 0.0560 C 0 0 0 0 0 0 -2.9012 0.4644 -0.5823 Cl 0 0 0 0 0 0 3.6266 2.9620 -0.0629 O 0 0 0 0 0 0 5.8620 1.6131 2.8843 S 0 0 0 0 0 0 6.3065 2.9366 3.3431 O 0 0 0 0 0 0 4.5819 1.0492 3.3343 O 0 0 0 0 0 0 7.1473 0.4129 3.2231 C 0 0 0 0 0 0 6.8497 -0.9606 3.1535 C 0 0 0 0 0 0 7.8607 -1.9101 3.4046 C 0 0 0 0 0 0 9.1750 -1.4868 3.7311 C 0 0 0 0 0 0 9.4518 -0.1056 3.8054 C 0 0 0 0 0 0 8.4438 0.8466 3.5560 C 0 0 0 0 0 0 10.2227 -2.3425 3.9870 O 0 0 0 0 0 0 9.9726 -3.7402 3.9529 C 0 0 0 0 0 0 9.4510 2.8059 -0.5924 H 0 0 0 0 0 0 9.2389 1.8950 -2.0843 H 0 0 0 0 0 0 8.2636 3.3255 -1.7851 H 0 0 0 0 0 0 6.9673 1.2677 -1.4265 H 0 0 0 0 0 0 7.5399 -0.3510 0.3839 H 0 0 0 0 0 0 8.8342 -0.2371 -0.7913 H 0 0 0 0 0 0 8.9935 0.5749 0.7595 H 0 0 0 0 0 0 6.3941 3.2729 -0.0771 H 0 0 0 0 0 0 7.5673 2.8429 1.1282 H 0 0 0 0 0 0 4.6726 -0.0643 0.8570 H 0 0 0 0 0 0 5.0725 0.7649 -0.6210 H 0 0 0 0 0 0 3.0843 1.6123 -2.2197 H 0 0 0 0 0 0 3.2748 -0.0918 -1.9307 H 0 0 0 0 0 0 0.8543 -1.3964 -1.6414 H 0 0 0 0 0 0 -1.1773 -1.8269 -2.9895 H 0 0 0 0 0 0 -1.8645 -0.2245 -4.7641 H 0 0 0 0 0 0 -0.5061 1.8173 -5.1891 H 0 0 0 0 0 0 1.5277 2.2620 -3.8439 H 0 0 0 0 0 0 1.1105 2.6990 -0.4566 H 0 0 0 0 0 0 0.0948 3.8988 1.3106 H 0 0 0 0 0 0 -1.6982 5.6056 1.3919 H 0 0 0 0 0 0 -3.9997 5.0325 0.6329 H 0 0 0 0 0 0 -4.4916 2.7497 -0.2174 H 0 0 0 0 0 0 4.3232 3.3448 0.4548 H 0 0 0 0 0 0 5.8460 -1.2757 2.9085 H 0 0 0 0 0 0 7.6019 -2.9560 3.3421 H 0 0 0 0 0 0 10.4492 0.2239 4.0583 H 0 0 0 0 0 0 8.6587 1.9037 3.6142 H 0 0 0 0 0 0 9.2248 -4.0300 4.6924 H 0 0 0 0 0 0 9.6475 -4.0632 2.9630 H 0 0 0 0 0 0 10.8923 -4.2758 4.1880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 6 50 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 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 11 52 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 16 2 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 56 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 58 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 59 1 0 0 0 23 24 1 0 0 0 23 60 1 0 0 0 24 25 2 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 25 62 1 0 0 0 26 27 1 0 0 0 28 63 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC03944689 > 7_R_28_9_6_8 > 9_S_18_7_11_10 > -10.096 > 7.65009e-05 > 1 > 5_S_29_6_4 > 7_R_28_9_6_8 > 9_S_18_7_11_10 $$$$ ZINC03957735 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.4315 11.0679 1.7676 C 0 0 0 0 0 0 -2.0872 9.6119 2.0039 C 0 0 0 0 0 0 -3.0979 8.6297 1.9527 C 0 0 0 0 0 0 -2.7797 7.2758 2.1711 C 0 0 0 0 0 0 -1.4473 6.9002 2.4377 C 0 0 0 0 0 0 -0.4353 7.8804 2.4938 C 0 0 0 0 0 0 -0.7562 9.2345 2.2784 C 0 0 0 0 0 0 -1.1248 5.5445 2.6449 N 0 0 0 0 0 0 -0.7492 4.6448 1.7221 C 0 0 0 0 0 0 -0.5101 3.4508 2.2776 N 0 0 0 0 0 0 -0.7655 3.6031 3.6358 N 0 0 0 0 0 0 -1.1332 4.8784 3.8077 C 0 0 0 0 0 0 -1.5716 5.6225 5.3459 S 0 0 0 0 0 0 -1.4071 4.1593 6.4282 C 0 0 0 0 0 0 -1.7333 4.4131 7.9004 C 0 0 0 0 0 0 -1.7701 3.4604 8.6744 O 0 0 0 0 0 0 -1.9743 5.6889 8.2500 N 0 0 0 0 0 0 -2.3010 6.2416 9.5187 C 0 0 0 0 0 0 -2.0428 5.5876 10.7461 C 0 0 0 0 0 0 -2.3804 6.2091 11.9624 C 0 0 0 0 0 0 -2.9675 7.4878 11.9697 C 0 0 0 0 0 0 -3.2136 8.1645 10.7519 C 0 0 0 0 0 0 -2.8813 7.5288 9.5355 C 0 0 0 0 0 0 -3.8222 9.4488 10.6765 N 0 0 0 0 0 0 -3.9052 10.4038 11.6187 C 0 0 0 0 0 0 -3.4193 10.3263 12.7433 O 0 0 0 0 0 0 -4.6448 11.6716 11.2142 C 0 0 0 0 0 0 -0.6182 4.9400 0.2572 C 0 0 0 0 0 0 -1.9336 5.1767 -0.4286 C 0 0 0 0 0 0 -2.4070 6.3076 -1.0372 C 0 0 0 0 0 0 -3.7107 6.0332 -1.5301 C 0 0 0 0 0 0 -4.0009 4.7371 -1.2181 C 0 0 0 0 0 0 -2.9172 4.1990 -0.5470 N 0 0 0 0 0 0 -2.8513 2.8344 -0.0538 C 0 0 0 0 0 0 -2.7045 11.5479 2.7076 H 0 0 0 0 0 0 -1.5844 11.6054 1.3404 H 0 0 0 0 0 0 -3.2703 11.1622 1.0772 H 0 0 0 0 0 0 -4.1202 8.9071 1.7392 H 0 0 0 0 0 0 -3.5560 6.5257 2.1140 H 0 0 0 0 0 0 0.5866 7.5984 2.7031 H 0 0 0 0 0 0 0.0238 9.9811 2.3235 H 0 0 0 0 0 0 -2.0652 3.3691 6.0647 H 0 0 0 0 0 0 -0.3872 3.7781 6.3666 H 0 0 0 0 0 0 -1.9619 6.3268 7.4671 H 0 0 0 0 0 0 -1.5823 4.6114 10.7812 H 0 0 0 0 0 0 -2.1878 5.7015 12.8962 H 0 0 0 0 0 0 -3.2249 7.9273 12.9222 H 0 0 0 0 0 0 -3.0728 8.0349 8.6009 H 0 0 0 0 0 0 -4.2093 9.6957 9.7808 H 0 0 0 0 0 0 -5.6665 11.4411 10.9128 H 0 0 0 0 0 0 -4.6881 12.3678 12.0525 H 0 0 0 0 0 0 -4.1337 12.1669 10.3888 H 0 0 0 0 0 0 -0.0950 4.1129 -0.2230 H 0 0 0 0 0 0 0.0253 5.8116 0.1370 H 0 0 0 0 0 0 -1.8741 7.2451 -1.1117 H 0 0 0 0 0 0 -4.3651 6.7122 -2.0578 H 0 0 0 0 0 0 -4.8848 4.1470 -1.4165 H 0 0 0 0 0 0 -1.8713 2.4038 -0.2596 H 0 0 0 0 0 0 -3.0292 2.8224 1.0220 H 0 0 0 0 0 0 -3.6078 2.2194 -0.5416 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 12 1 0 0 0 8 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 2 0 0 0 12 13 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 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 47 1 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 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 50 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 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC03957735 > 5.55236 > 7.66385e-05 > 1 $$$$ ZINC03962737 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.2524 -3.2808 0.4895 C 0 0 0 0 0 0 -1.7876 -3.2453 0.2129 C 0 0 0 0 0 0 -0.8900 -2.2282 0.0244 C 0 0 0 0 0 0 0.3613 -2.8727 -0.2008 C 0 0 0 0 0 0 0.1446 -4.2197 -0.1324 C 0 0 0 0 0 0 -1.1737 -4.4580 0.1252 O 0 0 0 0 0 0 1.0756 -5.3540 -0.2798 C 0 0 0 0 0 0 2.2815 -5.1975 -0.4603 O 0 0 0 0 0 0 0.4733 -6.5941 -0.1250 N 0 0 0 0 0 0 1.2822 -8.0882 0.0188 S 0 0 0 0 0 0 0.2457 -9.0742 0.3588 O 0 0 0 0 0 0 2.1269 -8.2751 -1.1698 O 0 0 0 0 0 0 2.3177 -7.8472 1.4626 C 0 0 0 0 0 0 3.6671 -7.4757 1.3036 C 0 0 0 0 0 0 4.4762 -7.2762 2.4401 C 0 0 0 0 0 0 3.9317 -7.4540 3.7290 C 0 0 0 0 0 0 2.5828 -7.8312 3.8831 C 0 0 0 0 0 0 1.7714 -8.0293 2.7480 C 0 0 0 0 0 0 4.7017 -7.2629 4.8360 O 0 0 0 0 0 0 -1.1621 -0.7458 0.0434 C 0 0 0 0 0 0 0.0370 0.0061 -0.0825 O 0 0 0 0 0 0 -0.0498 1.3808 -0.0836 C 0 0 0 0 0 0 -1.2589 2.1084 0.0348 C 0 0 0 0 0 0 -1.2462 3.5170 0.0232 C 0 0 0 0 0 0 -0.0372 4.2354 -0.1045 C 0 0 0 0 0 0 1.1638 3.5029 -0.2218 C 0 0 0 0 0 0 1.1562 2.0950 -0.2119 C 0 0 0 0 0 0 -0.0297 5.7107 -0.1145 C 0 0 0 0 0 0 0.9560 6.4359 0.5902 C 0 0 0 0 0 0 0.9667 7.8447 0.5849 C 0 0 0 0 0 0 -0.0176 8.5653 -0.1336 C 0 0 0 0 0 0 -1.0005 7.8445 -0.8373 C 0 0 0 0 0 0 -1.0079 6.4365 -0.8283 C 0 0 0 0 0 0 -0.0855 9.9397 -0.1956 O 0 0 0 0 0 0 0.8976 10.6905 0.5015 C 0 0 0 0 0 0 -3.7640 -2.4596 -0.0126 H 0 0 0 0 0 0 -3.6946 -4.2137 0.1388 H 0 0 0 0 0 0 -3.4447 -3.1969 1.5591 H 0 0 0 0 0 0 1.3168 -2.4048 -0.3917 H 0 0 0 0 0 0 -0.4968 -6.6499 0.1687 H 0 0 0 0 0 0 4.0671 -7.3346 0.3092 H 0 0 0 0 0 0 5.5081 -6.9853 2.3082 H 0 0 0 0 0 0 2.1719 -7.9703 4.8729 H 0 0 0 0 0 0 0.7380 -8.3242 2.8559 H 0 0 0 0 0 0 5.5958 -7.0222 4.6474 H 0 0 0 0 0 0 -1.6632 -0.5025 0.9816 H 0 0 0 0 0 0 -1.8414 -0.5140 -0.7782 H 0 0 0 0 0 0 -2.2120 1.6137 0.1378 H 0 0 0 0 0 0 -2.1795 4.0513 0.1240 H 0 0 0 0 0 0 2.1046 4.0219 -0.3314 H 0 0 0 0 0 0 2.0867 1.5546 -0.3063 H 0 0 0 0 0 0 1.7119 5.9082 1.1529 H 0 0 0 0 0 0 1.7410 8.3479 1.1428 H 0 0 0 0 0 0 -1.7562 8.3805 -1.3924 H 0 0 0 0 0 0 -1.7697 5.9125 -1.3863 H 0 0 0 0 0 0 0.8611 10.4960 1.5742 H 0 0 0 0 0 0 1.9003 10.4777 0.1286 H 0 0 0 0 0 0 0.7100 11.7539 0.3532 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 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 39 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 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 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 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 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 34 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC03962737 > -24.6774 > 6.78933e-05 > 1 $$$$ ZINC03964170 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 3.7302 2.5243 3.7273 C 0 0 0 0 0 0 2.7244 1.4767 3.2289 C 0 0 0 0 0 0 2.3105 0.5433 4.3782 C 0 0 0 0 0 0 1.5212 2.1620 2.5428 C 0 0 0 0 0 0 0.5478 1.1978 1.8289 C 0 0 0 0 0 0 -0.6568 1.8851 1.1426 C 0 0 2 0 0 0 -0.9319 2.7536 1.7355 H 0 0 0 0 0 0 -1.8773 0.9350 1.0650 C 0 0 0 0 0 0 -3.1313 1.5233 0.3742 C 0 0 1 0 0 0 -2.9390 1.6419 -0.6912 H 0 0 0 0 0 0 -4.4012 0.6509 0.5167 C 0 0 2 0 0 0 -4.1279 -0.3966 0.3680 H 0 0 0 0 0 0 -5.4529 0.9873 -0.5684 C 0 0 0 0 0 0 -6.8499 0.4758 -0.2480 C 0 0 0 0 0 0 -7.1350 -0.9027 -0.3429 C 0 0 0 0 0 0 -8.4164 -1.3841 -0.0123 C 0 0 0 0 0 0 -9.4176 -0.4898 0.4128 C 0 0 0 0 0 0 -9.1383 0.8872 0.5041 C 0 0 0 0 0 0 -7.8578 1.3705 0.1726 C 0 0 0 0 0 0 -4.9947 0.7908 1.8482 N 0 0 0 0 0 0 -4.8288 -0.0312 2.8887 C 0 0 0 0 0 0 -3.9963 -0.9352 2.9107 O 0 0 0 0 0 0 -5.7671 0.2297 4.0349 C 0 0 0 0 0 0 -5.8150 -0.6490 5.1415 C 0 0 0 0 0 0 -6.6536 -0.4459 6.1838 N 0 0 0 0 0 0 -7.4604 0.6399 6.1268 C 0 0 0 0 0 0 -8.3597 0.9004 7.1799 C 0 0 0 0 0 0 -9.2108 2.0217 7.1481 C 0 0 0 0 0 0 -9.1678 2.9005 6.0508 C 0 0 0 0 0 0 -8.2735 2.6538 4.9913 C 0 0 0 0 0 0 -7.4160 1.5353 5.0102 C 0 0 0 0 0 0 -6.5663 1.3279 3.9760 N 0 0 0 0 0 0 -3.3959 2.8038 0.9225 O 0 0 0 0 0 0 -0.2027 2.5161 -0.5354 S 0 0 0 0 0 0 -0.6777 1.5598 -1.5436 O 0 0 0 0 0 0 1.1944 2.9661 -0.5394 O 0 0 0 0 0 0 -1.1816 3.9121 -0.6679 N 0 0 2 0 0 0 -0.6957 5.1542 -0.0697 C 0 0 0 0 0 0 3.3620 0.7390 2.3219 F 0 0 0 0 0 0 3.2876 3.1745 4.4821 H 0 0 0 0 0 0 4.6074 2.0501 4.1685 H 0 0 0 0 0 0 4.0803 3.1540 2.9086 H 0 0 0 0 0 0 1.7053 -0.2912 4.0258 H 0 0 0 0 0 0 3.1864 0.1125 4.8642 H 0 0 0 0 0 0 1.7394 1.0766 5.1383 H 0 0 0 0 0 0 1.9054 2.8839 1.8234 H 0 0 0 0 0 0 0.9754 2.7460 3.2842 H 0 0 0 0 0 0 0.1719 0.4887 2.5649 H 0 0 0 0 0 0 1.0882 0.6009 1.0919 H 0 0 0 0 0 0 -1.5903 0.0194 0.5452 H 0 0 0 0 0 0 -2.1282 0.6333 2.0800 H 0 0 0 0 0 0 -5.5070 2.0684 -0.7063 H 0 0 0 0 0 0 -5.1360 0.5852 -1.5319 H 0 0 0 0 0 0 -6.3710 -1.5978 -0.6609 H 0 0 0 0 0 0 -8.6309 -2.4408 -0.0827 H 0 0 0 0 0 0 -10.4001 -0.8604 0.6676 H 0 0 0 0 0 0 -9.9076 1.5726 0.8293 H 0 0 0 0 0 0 -7.6551 2.4291 0.2493 H 0 0 0 0 0 0 -5.7855 1.4139 1.9553 H 0 0 0 0 0 0 -5.1792 -1.5224 5.1896 H 0 0 0 0 0 0 -8.3890 0.2220 8.0191 H 0 0 0 0 0 0 -9.8957 2.2051 7.9652 H 0 0 0 0 0 0 -9.8205 3.7628 6.0213 H 0 0 0 0 0 0 -8.2408 3.3265 4.1485 H 0 0 0 0 0 0 -3.8044 2.6570 1.7659 H 0 0 0 0 0 0 -2.1302 3.6790 -0.3531 H 0 0 0 0 0 0 -0.5282 5.0248 0.9993 H 0 0 0 0 0 0 0.2461 5.4493 -0.5346 H 0 0 0 0 0 0 -1.4221 5.9525 -0.2200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 48 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 13 53 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 17 18 2 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 57 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 59 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 32 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 60 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 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 31 32 1 0 0 0 33 65 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 M END > ZINC03964170 > 6_R_34_8_5_7 > 9_S_33_11_8_10 > 11_S_20_9_13_12 > -28.1621 > 8.74107e-05 > 1 > 6_R_34_8_5_7 > 9_S_33_11_8_10 > 11_S_20_9_13_12 > 37_S_34_38_66 $$$$ ZINC03965642 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 9.3579 -4.0076 -5.9354 C 0 0 0 0 0 0 8.8856 -2.7180 -5.5744 O 0 0 0 0 0 0 8.3813 -2.5428 -4.3046 C 0 0 0 0 0 0 7.9203 -1.2530 -3.9745 C 0 0 0 0 0 0 7.3878 -0.9810 -2.6995 C 0 0 0 0 0 0 7.3036 -2.0044 -1.7335 C 0 0 0 0 0 0 7.7698 -3.2955 -2.0515 C 0 0 0 0 0 0 8.3025 -3.5667 -3.3276 C 0 0 0 0 0 0 6.7484 -1.7174 -0.3500 C 0 0 0 0 0 0 5.6709 -0.7978 -0.3848 O 0 0 0 0 0 0 5.0659 -0.4498 0.7628 C 0 0 0 0 0 0 5.3796 -0.8748 1.8715 O 0 0 0 0 0 0 4.0417 0.4560 0.5327 N 0 0 0 0 0 0 3.6985 0.9330 -0.6876 N 0 0 0 0 0 0 2.7338 1.7757 -0.8361 C 0 0 0 0 0 0 2.3638 2.1844 -2.2444 C 0 0 0 0 0 0 0.8450 2.0197 -2.5290 C 0 0 2 0 0 0 0.6053 2.5502 -3.4527 H 0 0 0 0 0 0 -0.0700 2.5457 -1.3873 C 0 0 2 0 0 0 -0.0456 3.6360 -1.3499 H 0 0 0 0 0 0 0.3718 1.9479 -0.0251 C 0 0 1 0 0 0 0.3571 0.8590 -0.1143 H 0 0 0 0 0 0 1.8421 2.4194 0.2188 C 0 0 1 0 0 0 1.8832 3.4819 -0.0282 H 0 0 0 0 0 0 2.2637 2.4261 1.7250 C 0 0 0 0 0 0 1.3504 3.3698 2.5751 C 0 0 0 0 0 0 -0.0147 3.5749 1.8792 C 0 0 1 0 0 0 0.0815 4.3455 1.1129 H 0 0 0 0 0 0 -0.4494 2.2668 1.2498 C 0 0 1 0 0 0 -0.2237 1.4630 1.9541 H 0 0 0 0 0 0 -1.9699 2.3237 1.3380 C 0 0 0 0 0 0 -2.7193 1.5011 0.8140 O 0 0 0 0 0 0 -2.3282 3.2881 2.2025 N 0 0 0 0 0 0 -1.2583 3.9500 2.6731 C 0 0 0 0 0 0 -1.2421 4.7778 3.5828 O 0 0 0 0 0 0 -3.6677 3.3934 2.7832 C 0 0 0 0 0 0 -3.8590 2.4741 3.9788 C 0 0 0 0 0 0 -4.3240 1.1558 3.7910 C 0 0 0 0 0 0 -4.4825 0.2974 4.8962 C 0 0 0 0 0 0 -4.1737 0.7532 6.1926 C 0 0 0 0 0 0 -3.7036 2.0672 6.3827 C 0 0 0 0 0 0 -3.5449 2.9258 5.2776 C 0 0 0 0 0 0 -1.3630 2.1447 -1.7451 O 0 0 0 0 0 0 0.5177 0.6500 -2.7380 O 0 0 0 0 0 0 9.7206 -3.9830 -6.9629 H 0 0 0 0 0 0 10.1879 -4.3203 -5.3005 H 0 0 0 0 0 0 8.5623 -4.7521 -5.8847 H 0 0 0 0 0 0 7.9778 -0.4640 -4.7099 H 0 0 0 0 0 0 7.0398 0.0144 -2.4641 H 0 0 0 0 0 0 7.7179 -4.0848 -1.3157 H 0 0 0 0 0 0 8.6448 -4.5695 -3.5313 H 0 0 0 0 0 0 7.5500 -1.3197 0.2739 H 0 0 0 0 0 0 6.4137 -2.6504 0.1060 H 0 0 0 0 0 0 3.5184 0.7736 1.3328 H 0 0 0 0 0 0 2.6283 3.2342 -2.3743 H 0 0 0 0 0 0 2.9556 1.6383 -2.9809 H 0 0 0 0 0 0 2.1858 1.4173 2.1331 H 0 0 0 0 0 0 3.3036 2.7373 1.8410 H 0 0 0 0 0 0 1.2206 2.9664 3.5810 H 0 0 0 0 0 0 1.8286 4.3425 2.6993 H 0 0 0 0 0 0 -3.8630 4.4239 3.0853 H 0 0 0 0 0 0 -4.4202 3.1630 2.0265 H 0 0 0 0 0 0 -4.5545 0.7982 2.7967 H 0 0 0 0 0 0 -4.8395 -0.7114 4.7478 H 0 0 0 0 0 0 -4.2953 0.0946 7.0402 H 0 0 0 0 0 0 -3.4628 2.4171 7.3760 H 0 0 0 0 0 0 -3.1758 3.9309 5.4284 H 0 0 0 0 0 0 -1.2523 1.2596 -2.0843 H 0 0 0 0 0 0 1.0457 0.3071 -3.4456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 49 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 50 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 52 1 0 0 0 9 53 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 54 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 55 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 43 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 34 35 2 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 41 2 0 0 0 40 65 1 0 0 0 41 42 1 0 0 0 41 66 1 0 0 0 42 67 1 0 0 0 43 68 1 0 0 0 44 69 1 0 0 0 M END > ZINC03965642 > 17_R_44_19_16_18 > 19_S_43_17_21_20 > 21_S_19_29_23_22 > 23_R_15_21_25_24 > 27_S_34_29_26_28 > 29_S_31_27_21_30 > 34.3407 > 9.53694e-05 > 1 > 17_R_44_19_16_18 > 19_S_43_17_21_20 > 21_S_19_29_23_22 > 23_R_15_21_25_24 > 27_S_34_29_26_28 > 29_S_31_27_21_30 $$$$ ZINC03965643 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -9.9663 -7.3480 0.3181 C 0 0 0 0 0 0 -9.7959 -6.2021 -0.4829 C 0 0 0 0 0 0 -8.6485 -6.0701 -1.2885 C 0 0 0 0 0 0 -7.6696 -7.0858 -1.2986 C 0 0 0 0 0 0 -7.8392 -8.2291 -0.4904 C 0 0 0 0 0 0 -8.9870 -8.3603 0.3154 C 0 0 0 0 0 0 -6.4240 -6.9256 -2.1541 C 0 0 0 0 0 0 -5.4735 -5.9775 -1.5719 N 0 0 0 0 0 0 -4.7203 -6.2432 -0.4926 C 0 0 0 0 0 0 -4.5363 -7.3424 0.0275 O 0 0 0 0 0 0 -4.1310 -4.9565 0.0675 C 0 0 1 0 0 0 -4.8029 -4.6706 0.8784 H 0 0 0 0 0 0 -2.6704 -4.8899 0.5675 C 0 0 0 0 0 0 -2.1414 -3.4190 0.5130 C 0 0 0 0 0 0 -3.3137 -2.3840 0.5488 C 0 0 2 0 0 0 -3.8406 -2.6768 1.4589 H 0 0 0 0 0 0 -4.3259 -2.5306 -0.6342 C 0 0 1 0 0 0 -3.9646 -1.9487 -1.4853 H 0 0 0 0 0 0 -4.3001 -4.0086 -1.1042 C 0 0 2 0 0 0 -3.4207 -4.1012 -1.7449 H 0 0 0 0 0 0 -5.3709 -4.6922 -1.9469 C 0 0 0 0 0 0 -5.9305 -4.1664 -2.9070 O 0 0 0 0 0 0 -5.6639 -1.9018 -0.1595 C 0 0 1 0 0 0 -6.0539 -2.4436 0.7039 H 0 0 0 0 0 0 -5.4632 -0.3983 0.1841 C 0 0 1 0 0 0 -6.3762 -0.0113 0.6411 H 0 0 0 0 0 0 -4.2747 -0.1242 1.1465 C 0 0 0 0 0 0 -3.0355 -0.9016 0.7643 C 0 0 0 0 0 0 -1.9319 -0.2485 0.6289 N 0 0 0 0 0 0 -0.7960 -0.8572 0.2123 N 0 0 0 0 0 0 0.4213 -0.2169 0.0378 C 0 0 0 0 0 0 1.4492 -0.7741 -0.3378 O 0 0 0 0 0 0 0.3284 1.0895 0.3358 O 0 0 0 0 0 0 1.4772 1.9110 0.2173 C 0 0 0 0 0 0 1.1954 3.3544 0.5936 C 0 0 0 0 0 0 1.8428 4.3997 -0.0974 C 0 0 0 0 0 0 1.6016 5.7414 0.2588 C 0 0 0 0 0 0 0.7161 6.0428 1.3117 C 0 0 0 0 0 0 0.0732 5.0021 2.0098 C 0 0 0 0 0 0 0.3146 3.6607 1.6533 C 0 0 0 0 0 0 -5.2843 0.2986 -1.0449 O 0 0 0 0 0 0 -6.6387 -1.9095 -1.1648 O 0 0 0 0 0 0 -10.8467 -7.4493 0.9359 H 0 0 0 0 0 0 -10.5441 -5.4228 -0.4805 H 0 0 0 0 0 0 -8.5197 -5.1857 -1.8983 H 0 0 0 0 0 0 -7.0851 -9.0034 -0.4782 H 0 0 0 0 0 0 -9.1138 -9.2372 0.9336 H 0 0 0 0 0 0 -6.7223 -6.6133 -3.1567 H 0 0 0 0 0 0 -5.9368 -7.8939 -2.2804 H 0 0 0 0 0 0 -2.6352 -5.2635 1.5920 H 0 0 0 0 0 0 -2.0247 -5.5479 -0.0167 H 0 0 0 0 0 0 -1.5695 -3.2953 -0.4077 H 0 0 0 0 0 0 -1.4497 -3.2582 1.3421 H 0 0 0 0 0 0 -4.5679 -0.4241 2.1531 H 0 0 0 0 0 0 -4.0656 0.9450 1.2067 H 0 0 0 0 0 0 -0.8321 -1.8426 0.0065 H 0 0 0 0 0 0 2.2693 1.5295 0.8631 H 0 0 0 0 0 0 1.8465 1.8704 -0.8086 H 0 0 0 0 0 0 2.5255 4.1743 -0.9040 H 0 0 0 0 0 0 2.0972 6.5394 -0.2752 H 0 0 0 0 0 0 0.5316 7.0718 1.5851 H 0 0 0 0 0 0 -0.6041 5.2317 2.8195 H 0 0 0 0 0 0 -0.1788 2.8638 2.1913 H 0 0 0 0 0 0 -5.1818 1.2232 -0.8674 H 0 0 0 0 0 0 -6.4089 -1.1704 -1.7232 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 7 49 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 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 28 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 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 41 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 39 2 0 0 0 38 61 1 0 0 0 39 40 1 0 0 0 39 62 1 0 0 0 40 63 1 0 0 0 41 64 1 0 0 0 42 65 1 0 0 0 M END > ZINC03965643 > 11_S_9_19_13_12 > 15_R_28_17_14_16 > 17_S_23_19_15_18 > 19_S_21_11_17_20 > 23_S_42_25_17_24 > 25_R_41_23_27_26 > 35.076 > 7.03524e-05 > 1 > 11_S_9_19_13_12 > 15_R_28_17_14_16 > 17_S_23_19_15_18 > 19_S_21_11_17_20 > 23_S_42_25_17_24 > 25_R_41_23_27_26 $$$$ ZINC03965654 3D Structure written by MMmdl. 69 74 0 0 1 0 999 V2000 2.7036 2.2322 -0.8697 C 0 0 0 0 0 0 1.5137 1.8444 -1.5153 C 0 0 0 0 0 0 0.3237 2.5638 -1.2904 C 0 0 0 0 0 0 0.3188 3.6781 -0.4241 C 0 0 0 0 0 0 1.5118 4.0575 0.2271 C 0 0 0 0 0 0 2.7021 3.3379 0.0024 C 0 0 0 0 0 0 -0.9659 4.4448 -0.1662 C 0 0 0 0 0 0 -1.8301 4.4200 -1.2918 O 0 0 0 0 0 0 -2.9898 5.1312 -0.9770 N 0 0 0 0 0 0 -3.7985 5.2622 -1.9517 C 0 0 0 0 0 0 -5.0768 6.0788 -1.7763 C 0 0 0 0 0 0 -5.2804 7.1625 -2.8708 C 0 0 2 0 0 0 -6.3122 7.5162 -2.8215 H 0 0 0 0 0 0 -4.9879 6.6631 -4.3116 C 0 0 2 0 0 0 -5.7733 5.9820 -4.6439 H 0 0 0 0 0 0 -3.6070 5.9608 -4.3666 C 0 0 1 0 0 0 -2.8531 6.6589 -3.9948 H 0 0 0 0 0 0 -3.6932 4.7395 -3.3944 C 0 0 1 0 0 0 -4.6619 4.2645 -3.5574 H 0 0 0 0 0 0 -2.7101 3.5764 -3.7517 C 0 0 0 0 0 0 -2.9471 3.0256 -5.1959 C 0 0 0 0 0 0 -3.6348 4.0958 -6.0724 C 0 0 1 0 0 0 -4.7085 4.0795 -5.8805 H 0 0 0 0 0 0 -3.0684 5.4550 -5.7282 C 0 0 1 0 0 0 -1.9888 5.3510 -5.5995 H 0 0 0 0 0 0 -3.1457 6.2137 -7.0468 C 0 0 0 0 0 0 -2.9164 7.4192 -7.1444 O 0 0 0 0 0 0 -3.3347 5.3397 -8.0575 N 0 0 0 0 0 0 -3.5004 4.0848 -7.5886 C 0 0 0 0 0 0 -3.5733 3.0431 -8.2401 O 0 0 0 0 0 0 -3.3454 5.6975 -9.4439 C 0 0 0 0 0 0 -4.1145 6.7975 -9.8944 C 0 0 0 0 0 0 -4.1270 7.1498 -11.2572 C 0 0 0 0 0 0 -3.3755 6.4062 -12.1859 C 0 0 0 0 0 0 -2.6093 5.3064 -11.7569 C 0 0 0 0 0 0 -2.5891 4.9610 -10.3879 C 0 0 0 0 0 0 -1.8788 4.6031 -12.6816 O 0 0 0 0 0 0 -2.0120 3.2377 -12.7090 C 0 0 0 0 0 0 -3.2793 2.6269 -12.8309 C 0 0 0 0 0 0 -3.3888 1.2228 -12.8602 C 0 0 0 0 0 0 -2.2318 0.4239 -12.7751 C 0 0 0 0 0 0 -0.9653 1.0303 -12.6624 C 0 0 0 0 0 0 -0.8570 2.4346 -12.6317 C 0 0 0 0 0 0 -5.0364 7.8081 -5.1166 O 0 0 0 0 0 0 -4.4451 8.2902 -2.6298 O 0 0 0 0 0 0 3.6165 1.6808 -1.0423 H 0 0 0 0 0 0 1.5125 0.9948 -2.1826 H 0 0 0 0 0 0 -0.5877 2.2612 -1.7853 H 0 0 0 0 0 0 1.5191 4.9033 0.8991 H 0 0 0 0 0 0 3.6144 3.6342 0.4996 H 0 0 0 0 0 0 -1.4606 4.0014 0.6999 H 0 0 0 0 0 0 -0.7217 5.4782 0.0877 H 0 0 0 0 0 0 -5.9160 5.3832 -1.8034 H 0 0 0 0 0 0 -5.0968 6.5296 -0.7833 H 0 0 0 0 0 0 -2.7966 2.7622 -3.0306 H 0 0 0 0 0 0 -1.6830 3.9377 -3.6782 H 0 0 0 0 0 0 -3.5825 2.1397 -5.1595 H 0 0 0 0 0 0 -2.0019 2.7034 -5.6362 H 0 0 0 0 0 0 -4.6957 7.3851 -9.1968 H 0 0 0 0 0 0 -4.7119 7.9949 -11.5894 H 0 0 0 0 0 0 -3.3838 6.6781 -13.2312 H 0 0 0 0 0 0 -1.9895 4.1192 -10.0722 H 0 0 0 0 0 0 -4.1682 3.2373 -12.8947 H 0 0 0 0 0 0 -4.3611 0.7602 -12.9460 H 0 0 0 0 0 0 -2.3159 -0.6531 -12.7964 H 0 0 0 0 0 0 -0.0768 0.4194 -12.5987 H 0 0 0 0 0 0 0.1133 2.9009 -12.5454 H 0 0 0 0 0 0 -4.5742 8.4749 -4.6146 H 0 0 0 0 0 0 -4.6873 8.6906 -1.8066 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 46 1 0 0 0 2 3 2 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 48 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 49 1 0 0 0 6 50 1 0 0 0 7 8 1 0 0 0 7 51 1 0 0 0 7 52 1 0 0 0 8 9 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 11 53 1 0 0 0 11 54 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 45 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 44 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 21 58 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 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 43 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 40 64 1 0 0 0 41 42 2 0 0 0 41 65 1 0 0 0 42 43 1 0 0 0 42 66 1 0 0 0 43 67 1 0 0 0 44 68 1 0 0 0 45 69 1 0 0 0 M END > ZINC03965654 > 12_R_45_14_11_13 > 14_S_44_12_16_15 > 16_S_14_24_18_17 > 18_R_10_16_20_19 > 22_S_29_24_21_23 > 24_S_26_22_16_25 > 85.6013 > 5.81719e-05 > 1 > 12_R_45_14_11_13 > 14_S_44_12_16_15 > 16_S_14_24_18_17 > 18_R_10_16_20_19 > 22_S_29_24_21_23 > 24_S_26_22_16_25 $$$$ ZINC03965655 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -8.3658 -1.0511 -2.5948 C 0 0 0 0 0 0 -9.4185 -1.7333 -1.7064 C 0 0 0 0 0 0 -10.7620 -1.8474 -2.4418 C 0 0 0 0 0 0 -8.9356 -3.1070 -1.2128 C 0 0 0 0 0 0 -7.7922 -2.9185 -0.3971 O 0 0 0 0 0 0 -7.3507 -4.1704 0.0343 N 0 0 0 0 0 0 -6.2837 -4.1357 0.7278 C 0 0 0 0 0 0 -5.6416 -5.4372 1.2020 C 0 0 0 0 0 0 -4.1291 -5.5469 0.8641 C 0 0 2 0 0 0 -3.7023 -6.3659 1.4464 H 0 0 0 0 0 0 -3.3252 -4.2503 1.1537 C 0 0 2 0 0 0 -3.2158 -4.1038 2.2296 H 0 0 0 0 0 0 -4.0292 -3.0275 0.5117 C 0 0 1 0 0 0 -4.1520 -3.2248 -0.5559 H 0 0 0 0 0 0 -5.4407 -2.9303 1.1765 C 0 0 1 0 0 0 -5.3075 -3.1057 2.2452 H 0 0 0 0 0 0 -6.0451 -1.4878 1.1688 C 0 0 0 0 0 0 -5.1253 -0.4593 1.9049 C 0 0 0 0 0 0 -3.6644 -0.9616 1.9215 C 0 0 1 0 0 0 -3.5395 -1.6716 2.7402 H 0 0 0 0 0 0 -3.3580 -1.6342 0.6023 C 0 0 1 0 0 0 -3.8055 -1.0376 -0.1957 H 0 0 0 0 0 0 -1.8753 -1.3517 0.3979 C 0 0 0 0 0 0 -1.2095 -1.8661 -0.5007 O 0 0 0 0 0 0 -1.4883 -0.3604 1.2278 N 0 0 0 0 0 0 -2.4949 0.0044 2.0498 C 0 0 0 0 0 0 -2.5166 0.9507 2.8365 O 0 0 0 0 0 0 -0.1849 0.2325 1.2258 C 0 0 0 0 0 0 0.9730 -0.5821 1.2232 C 0 0 0 0 0 0 2.2551 -0.0009 1.2224 C 0 0 0 0 0 0 2.3959 1.3993 1.2279 C 0 0 0 0 0 0 1.2560 2.2246 1.2357 C 0 0 0 0 0 0 -0.0294 1.6401 1.2256 C 0 0 0 0 0 0 1.4208 3.5871 1.2326 O 0 0 0 0 0 0 0.7438 4.3232 2.1720 C 0 0 0 0 0 0 0.8495 4.0301 3.5493 C 0 0 0 0 0 0 0.1468 4.8035 4.4940 C 0 0 0 0 0 0 -0.6584 5.8774 4.0665 C 0 0 0 0 0 0 -0.7589 6.1780 2.6940 C 0 0 0 0 0 0 -0.0569 5.4029 1.7499 C 0 0 0 0 0 0 -2.0531 -4.4768 0.6134 O 0 0 0 0 0 0 -3.9368 -5.8724 -0.5088 O 0 0 0 0 0 0 -8.1592 -1.6394 -3.4892 H 0 0 0 0 0 0 -8.6972 -0.0625 -2.9132 H 0 0 0 0 0 0 -7.4239 -0.9234 -2.0606 H 0 0 0 0 0 0 -9.5752 -1.1044 -0.8288 H 0 0 0 0 0 0 -11.5261 -2.2872 -1.8000 H 0 0 0 0 0 0 -11.1236 -0.8677 -2.7556 H 0 0 0 0 0 0 -10.6759 -2.4712 -3.3321 H 0 0 0 0 0 0 -8.7012 -3.7549 -2.0601 H 0 0 0 0 0 0 -9.7221 -3.5952 -0.6336 H 0 0 0 0 0 0 -6.1871 -6.2900 0.7962 H 0 0 0 0 0 0 -5.7698 -5.4903 2.2834 H 0 0 0 0 0 0 -7.0385 -1.4814 1.6202 H 0 0 0 0 0 0 -6.1812 -1.1612 0.1369 H 0 0 0 0 0 0 -5.4624 -0.3248 2.9336 H 0 0 0 0 0 0 -5.2000 0.5206 1.4305 H 0 0 0 0 0 0 0.8875 -1.6602 1.2145 H 0 0 0 0 0 0 3.1320 -0.6314 1.2137 H 0 0 0 0 0 0 3.3798 1.8448 1.2252 H 0 0 0 0 0 0 -0.8952 2.2868 1.2233 H 0 0 0 0 0 0 1.4651 3.2061 3.8795 H 0 0 0 0 0 0 0.2251 4.5705 5.5458 H 0 0 0 0 0 0 -1.1982 6.4698 4.7911 H 0 0 0 0 0 0 -1.3744 7.0021 2.3644 H 0 0 0 0 0 0 -0.1329 5.6323 0.6973 H 0 0 0 0 0 0 -2.2210 -4.9034 -0.2234 H 0 0 0 0 0 0 -4.3387 -6.7098 -0.6925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 50 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 52 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 41 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 18 57 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 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 M END > ZINC03965655 > 9_R_42_11_8_10 > 11_S_41_9_13_12 > 13_S_11_21_15_14 > 15_R_7_13_17_16 > 19_S_26_21_18_20 > 21_S_23_19_13_22 > 75.9585 > 5.5844e-05 > 1 > 9_R_42_11_8_10 > 11_S_41_9_13_12 > 13_S_11_21_15_14 > 15_R_7_13_17_16 > 19_S_26_21_18_20 > 21_S_23_19_13_22 $$$$ ZINC03965658 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -1.6431 5.7768 -6.6817 C 0 0 0 0 0 0 -0.8516 5.1487 -5.9963 C 0 0 0 0 0 0 0.0881 4.3827 -5.1625 C 0 0 0 0 0 0 -0.5956 3.2854 -4.3325 C 0 0 0 0 0 0 0.3942 2.4971 -3.4693 C 0 0 0 0 0 0 -0.3351 1.5187 -2.7510 O 0 0 0 0 0 0 0.5621 0.7971 -1.9624 N 0 0 0 0 0 0 0.0161 -0.0897 -1.2299 C 0 0 0 0 0 0 0.8687 -0.9067 -0.2618 C 0 0 0 0 0 0 0.3203 -0.9259 1.1916 C 0 0 2 0 0 0 0.8294 -1.7184 1.7436 H 0 0 0 0 0 0 -1.2128 -1.1541 1.2813 C 0 0 2 0 0 0 -1.4586 -2.1865 1.0269 H 0 0 0 0 0 0 -1.9571 -0.1745 0.3384 C 0 0 1 0 0 0 -1.6596 0.8439 0.5992 H 0 0 0 0 0 0 -1.4632 -0.4932 -1.1103 C 0 0 1 0 0 0 -1.4320 -1.5793 -1.2096 H 0 0 0 0 0 0 -2.4877 -0.1054 -2.2268 C 0 0 0 0 0 0 -3.8609 -0.8315 -2.0452 C 0 0 0 0 0 0 -4.0562 -1.2497 -0.5709 C 0 0 1 0 0 0 -3.5267 -2.1864 -0.3915 H 0 0 0 0 0 0 -3.5062 -0.1646 0.3273 C 0 0 1 0 0 0 -3.7930 0.8022 -0.0924 H 0 0 0 0 0 0 -4.4001 -0.2384 1.5586 C 0 0 0 0 0 0 -4.1770 0.3928 2.5916 O 0 0 0 0 0 0 -5.5103 -0.9476 1.2656 N 0 0 0 0 0 0 -5.4447 -1.4576 0.0176 C 0 0 0 0 0 0 -6.3329 -2.0447 -0.6009 O 0 0 0 0 0 0 -6.6155 -1.1264 2.1585 C 0 0 0 0 0 0 -6.3967 -1.5092 3.5042 C 0 0 0 0 0 0 -7.4832 -1.6946 4.3805 C 0 0 0 0 0 0 -8.8002 -1.5044 3.9227 C 0 0 0 0 0 0 -9.0331 -1.1256 2.5859 C 0 0 0 0 0 0 -7.9453 -0.9290 1.7133 C 0 0 0 0 0 0 -10.3100 -0.9371 2.1274 O 0 0 0 0 0 0 -11.0832 -2.0565 1.9593 C 0 0 0 0 0 0 -10.6839 -3.0950 1.0899 C 0 0 0 0 0 0 -11.4976 -4.2331 0.9260 C 0 0 0 0 0 0 -12.7157 -4.3352 1.6261 C 0 0 0 0 0 0 -13.1204 -3.2973 2.4883 C 0 0 0 0 0 0 -12.3059 -2.1594 2.6519 C 0 0 0 0 0 0 -1.5381 -0.9482 2.6278 O 0 0 0 0 0 0 0.6114 0.2965 1.8615 O 0 0 0 0 0 0 -2.3383 6.3246 -7.2777 H 0 0 0 0 0 0 0.6026 5.0891 -4.5102 H 0 0 0 0 0 0 0.8389 3.9488 -5.8236 H 0 0 0 0 0 0 -1.1198 2.5931 -4.9930 H 0 0 0 0 0 0 -1.3547 3.7285 -3.6860 H 0 0 0 0 0 0 0.9097 3.1681 -2.7790 H 0 0 0 0 0 0 1.1488 2.0218 -4.0992 H 0 0 0 0 0 0 0.9067 -1.9280 -0.6415 H 0 0 0 0 0 0 1.8978 -0.5459 -0.2776 H 0 0 0 0 0 0 -2.6537 0.9728 -2.2032 H 0 0 0 0 0 0 -2.0840 -0.3262 -3.2162 H 0 0 0 0 0 0 -3.8982 -1.7238 -2.6716 H 0 0 0 0 0 0 -4.6750 -0.1886 -2.3840 H 0 0 0 0 0 0 -5.3928 -1.6597 3.8774 H 0 0 0 0 0 0 -7.3048 -1.9832 5.4058 H 0 0 0 0 0 0 -9.6339 -1.6499 4.5937 H 0 0 0 0 0 0 -8.1492 -0.6337 0.6942 H 0 0 0 0 0 0 -9.7508 -3.0184 0.5500 H 0 0 0 0 0 0 -11.1858 -5.0261 0.2620 H 0 0 0 0 0 0 -13.3401 -5.2080 1.4998 H 0 0 0 0 0 0 -14.0558 -3.3722 3.0234 H 0 0 0 0 0 0 -12.6159 -1.3616 3.3106 H 0 0 0 0 0 0 -1.0310 -0.1809 2.8820 H 0 0 0 0 0 0 1.5498 0.4153 1.9052 H 0 0 0 0 0 0 1 2 3 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 49 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 51 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 42 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 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 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 24 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 40 2 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 40 64 1 0 0 0 41 65 1 0 0 0 42 66 1 0 0 0 43 67 1 0 0 0 M END > ZINC03965658 > 10_R_43_12_9_11 > 12_S_42_10_14_13 > 14_S_12_22_16_15 > 16_R_8_14_18_17 > 20_S_27_22_19_21 > 22_S_24_20_14_23 > 72.4906 > 9.24065e-05 > 1 > 10_R_43_12_9_11 > 12_S_42_10_14_13 > 14_S_12_22_16_15 > 16_R_8_14_18_17 > 20_S_27_22_19_21 > 22_S_24_20_14_23 $$$$ ZINC03965695 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 8.6361 -1.0852 0.6097 C 0 0 0 0 0 0 8.1079 0.1504 -0.1474 C 0 0 1 0 0 0 8.2018 0.9837 0.5526 H 0 0 0 0 0 0 8.9704 0.5588 -1.3447 C 0 0 0 0 0 0 9.7484 -0.3726 -2.0704 C 0 0 0 0 0 0 10.5172 0.0478 -3.1731 C 0 0 0 0 0 0 10.5151 1.4007 -3.5614 C 0 0 0 0 0 0 9.7388 2.3332 -2.8482 C 0 0 0 0 0 0 8.9684 1.9122 -1.7472 C 0 0 0 0 0 0 6.6820 -0.0196 -0.4859 N 0 0 0 0 0 0 6.1917 -0.6746 -1.5578 C 0 0 0 0 0 0 6.7983 -1.4228 -2.3221 O 0 0 0 0 0 0 4.7105 -0.3726 -1.7327 C 0 0 1 0 0 0 4.6705 0.4404 -2.4593 H 0 0 0 0 0 0 3.7097 -1.4769 -2.1438 C 0 0 0 0 0 0 2.2647 -1.1119 -1.6695 C 0 0 0 0 0 0 2.1003 0.4297 -1.4656 C 0 0 2 0 0 0 2.4025 0.8152 -2.4413 H 0 0 0 0 0 0 3.0793 1.0374 -0.4088 C 0 0 1 0 0 0 2.6270 0.9582 0.5826 H 0 0 0 0 0 0 4.3438 0.1410 -0.3572 C 0 0 2 0 0 0 4.0763 -0.7157 0.2650 H 0 0 0 0 0 0 5.6909 0.5414 0.2315 C 0 0 0 0 0 0 5.8121 1.1576 1.2889 O 0 0 0 0 0 0 3.2228 2.5450 -0.7504 C 0 0 1 0 0 0 3.6501 2.6703 -1.7468 H 0 0 0 0 0 0 1.8417 3.2535 -0.6570 C 0 0 1 0 0 0 1.9384 4.2759 -1.0280 H 0 0 0 0 0 0 0.7135 2.5431 -1.4553 C 0 0 0 0 0 0 0.7224 1.0444 -1.2540 C 0 0 0 0 0 0 -0.3805 0.4769 -0.9016 N 0 0 0 0 0 0 -0.4388 -0.8481 -0.6267 N 0 0 0 0 0 0 -1.5866 -1.5198 -0.2345 C 0 0 0 0 0 0 -1.6368 -2.7224 0.0093 O 0 0 0 0 0 0 -2.6348 -0.6834 -0.1591 O 0 0 0 0 0 0 -3.9011 -1.1905 0.2246 C 0 0 0 0 0 0 -4.9641 -0.1076 0.2691 C 0 0 0 0 0 0 -5.9757 -0.1535 1.2489 C 0 0 0 0 0 0 -6.9765 0.8378 1.2872 C 0 0 0 0 0 0 -6.9812 1.8896 0.3370 C 0 0 0 0 0 0 -5.9704 1.9224 -0.6440 C 0 0 0 0 0 0 -4.9699 0.9322 -0.6830 C 0 0 0 0 0 0 -7.9180 2.8988 0.3001 O 0 0 0 0 0 0 -8.9492 2.8914 1.2762 C 0 0 0 0 0 0 1.5022 3.3412 0.7230 O 0 0 0 0 0 0 4.0363 3.2214 0.1669 O 0 0 0 0 0 0 8.5669 -1.9942 0.0119 H 0 0 0 0 0 0 9.6790 -0.9494 0.8980 H 0 0 0 0 0 0 8.0664 -1.2535 1.5241 H 0 0 0 0 0 0 9.7512 -1.4186 -1.8042 H 0 0 0 0 0 0 11.1046 -0.6719 -3.7245 H 0 0 0 0 0 0 11.1053 1.7214 -4.4075 H 0 0 0 0 0 0 9.7336 3.3718 -3.1453 H 0 0 0 0 0 0 8.3744 2.6359 -1.2068 H 0 0 0 0 0 0 3.7330 -1.5813 -3.2296 H 0 0 0 0 0 0 4.0079 -2.4466 -1.7411 H 0 0 0 0 0 0 2.0721 -1.6303 -0.7292 H 0 0 0 0 0 0 1.5442 -1.4916 -2.3965 H 0 0 0 0 0 0 0.8611 2.7445 -2.5168 H 0 0 0 0 0 0 -0.2607 2.9677 -1.2076 H 0 0 0 0 0 0 0.4075 -1.3885 -0.7058 H 0 0 0 0 0 0 -4.2158 -1.9621 -0.4794 H 0 0 0 0 0 0 -3.8212 -1.6591 1.2066 H 0 0 0 0 0 0 -5.9858 -0.9508 1.9778 H 0 0 0 0 0 0 -7.7304 0.7676 2.0559 H 0 0 0 0 0 0 -5.9651 2.7175 -1.3749 H 0 0 0 0 0 0 -4.2031 0.9732 -1.4431 H 0 0 0 0 0 0 -9.5607 1.9910 1.2033 H 0 0 0 0 0 0 -8.5434 2.9732 2.2854 H 0 0 0 0 0 0 -9.6038 3.7477 1.1143 H 0 0 0 0 0 0 0.6740 3.7920 0.8126 H 0 0 0 0 0 0 3.4703 3.3717 0.9205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 1 49 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 50 1 0 0 0 6 7 1 0 0 0 6 51 1 0 0 0 7 8 2 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 53 1 0 0 0 9 54 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 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 55 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 57 1 0 0 0 16 58 1 0 0 0 17 18 1 0 0 0 17 30 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 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 41 2 0 0 0 40 43 1 0 0 0 41 42 1 0 0 0 41 66 1 0 0 0 42 67 1 0 0 0 43 44 1 0 0 0 44 68 1 0 0 0 44 69 1 0 0 0 44 70 1 0 0 0 45 71 1 0 0 0 46 72 1 0 0 0 M END > ZINC03965695 > 2_S_10_4_1_3 > 13_S_11_21_15_14 > 17_R_30_19_16_18 > 19_S_25_21_17_20 > 21_S_23_13_19_22 > 25_S_46_27_19_26 > 27_R_45_25_29_28 > 39.6724 > 9.51408e-05 > 1 > 2_S_10_4_1_3 > 13_S_11_21_15_14 > 17_R_30_19_16_18 > 19_S_25_21_17_20 > 21_S_23_13_19_22 > 25_S_46_27_19_26 > 27_R_45_25_29_28 $$$$ ZINC03965697 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 8.6550 -1.1627 0.4194 C 0 0 0 0 0 0 8.1050 0.1112 -0.2542 C 0 0 1 0 0 0 8.2227 0.9063 0.4856 H 0 0 0 0 0 0 8.9297 0.5823 -1.4551 C 0 0 0 0 0 0 9.6824 -0.3096 -2.2537 C 0 0 0 0 0 0 10.4165 0.1684 -3.3566 C 0 0 0 0 0 0 10.4047 1.5401 -3.6723 C 0 0 0 0 0 0 9.6533 2.4336 -2.8863 C 0 0 0 0 0 0 8.9176 1.9551 -1.7851 C 0 0 0 0 0 0 6.6689 -0.0407 -0.5556 N 0 0 0 0 0 0 6.1437 -0.6386 -1.6443 C 0 0 0 0 0 0 6.7244 -1.3458 -2.4655 O 0 0 0 0 0 0 4.6583 -0.3276 -1.7561 C 0 0 1 0 0 0 4.5967 0.5222 -2.4377 H 0 0 0 0 0 0 3.6429 -1.4088 -2.1923 C 0 0 0 0 0 0 2.2142 -1.0686 -1.6541 C 0 0 0 0 0 0 2.0593 0.4603 -1.3649 C 0 0 2 0 0 0 2.3313 0.8960 -2.3282 H 0 0 0 0 0 0 3.0724 1.0117 -0.3093 C 0 0 1 0 0 0 2.6516 0.8809 0.6904 H 0 0 0 0 0 0 4.3362 0.1135 -0.3447 C 0 0 2 0 0 0 4.0869 -0.7744 0.2401 H 0 0 0 0 0 0 5.7020 0.4824 0.2211 C 0 0 0 0 0 0 5.8578 1.0428 1.3046 O 0 0 0 0 0 0 3.2079 2.5351 -0.5763 C 0 0 1 0 0 0 3.6034 2.7121 -1.5779 H 0 0 0 0 0 0 1.8317 3.2379 -0.4021 C 0 0 1 0 0 0 1.9185 4.2784 -0.7217 H 0 0 0 0 0 0 0.6776 2.5706 -1.2005 C 0 0 0 0 0 0 0.6898 1.0635 -1.0783 C 0 0 0 0 0 0 -0.4028 0.4786 -0.7220 N 0 0 0 0 0 0 -0.4543 -0.8587 -0.5142 N 0 0 0 0 0 0 -1.5900 -1.5508 -0.1225 C 0 0 0 0 0 0 -1.6321 -2.7642 0.0625 O 0 0 0 0 0 0 -2.6360 -0.7211 0.0250 O 0 0 0 0 0 0 -3.8894 -1.2498 0.4228 C 0 0 0 0 0 0 -4.9570 -0.1769 0.5387 C 0 0 0 0 0 0 -5.9410 -0.2709 1.5450 C 0 0 0 0 0 0 -6.9469 0.7104 1.6470 C 0 0 0 0 0 0 -6.9762 1.7867 0.7390 C 0 0 0 0 0 0 -6.0005 1.8806 -0.2723 C 0 0 0 0 0 0 -4.9947 0.8993 -0.3739 C 0 0 0 0 0 0 1.5363 3.2529 0.9907 O 0 0 0 0 0 0 4.0515 3.1626 0.3485 O 0 0 0 0 0 0 8.5653 -2.0389 -0.2230 H 0 0 0 0 0 0 9.7068 -1.0423 0.6811 H 0 0 0 0 0 0 8.1144 -1.3791 1.3413 H 0 0 0 0 0 0 9.6916 -1.3682 -2.0434 H 0 0 0 0 0 0 10.9846 -0.5211 -3.9637 H 0 0 0 0 0 0 10.9682 1.9050 -4.5186 H 0 0 0 0 0 0 9.6407 3.4865 -3.1276 H 0 0 0 0 0 0 8.3425 2.6492 -1.1884 H 0 0 0 0 0 0 3.6316 -1.4564 -3.2822 H 0 0 0 0 0 0 3.9518 -2.3982 -1.8503 H 0 0 0 0 0 0 2.0505 -1.6354 -0.7365 H 0 0 0 0 0 0 1.4704 -1.4097 -2.3766 H 0 0 0 0 0 0 0.7922 2.8274 -2.2541 H 0 0 0 0 0 0 -0.2875 2.9820 -0.9003 H 0 0 0 0 0 0 0.3892 -1.3936 -0.6449 H 0 0 0 0 0 0 -4.2199 -1.9952 -0.3019 H 0 0 0 0 0 0 -3.7800 -1.7562 1.3830 H 0 0 0 0 0 0 -5.9252 -1.0960 2.2423 H 0 0 0 0 0 0 -7.6969 0.6364 2.4213 H 0 0 0 0 0 0 -7.7481 2.5388 0.8171 H 0 0 0 0 0 0 -6.0234 2.7041 -0.9711 H 0 0 0 0 0 0 -4.2479 0.9727 -1.1516 H 0 0 0 0 0 0 0.7106 3.6954 1.1302 H 0 0 0 0 0 0 3.5106 3.2725 1.1270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 1 47 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 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 8 2 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 9 52 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 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 30 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 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 43 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 62 1 0 0 0 39 40 1 0 0 0 39 63 1 0 0 0 40 41 2 0 0 0 40 64 1 0 0 0 41 42 1 0 0 0 41 65 1 0 0 0 42 66 1 0 0 0 43 67 1 0 0 0 44 68 1 0 0 0 M END > ZINC03965697 > 2_S_10_4_1_3 > 13_S_11_21_15_14 > 17_R_30_19_16_18 > 19_S_25_21_17_20 > 21_S_23_13_19_22 > 25_S_44_27_19_26 > 27_R_43_25_29_28 > 40.1697 > 7.0584e-05 > 1 > 2_S_10_4_1_3 > 13_S_11_21_15_14 > 17_R_30_19_16_18 > 19_S_25_21_17_20 > 21_S_23_13_19_22 > 25_S_44_27_19_26 > 27_R_43_25_29_28 $$$$ ZINC03968036 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -1.3304 -5.3908 5.8275 C 0 0 0 0 0 0 -0.1532 -4.6149 5.6633 O 0 0 0 0 0 0 -0.2378 -3.4362 4.9509 C 0 0 0 0 0 0 -1.4346 -2.9650 4.3558 C 0 0 0 0 0 0 -1.4508 -1.7548 3.6407 C 0 0 0 0 0 0 -0.2716 -0.9975 3.5077 C 0 0 0 0 0 0 0.9230 -1.4582 4.0975 C 0 0 0 0 0 0 0.9489 -2.6772 4.8212 C 0 0 0 0 0 0 2.0845 -3.1846 5.4187 O 0 0 0 0 0 0 3.2864 -2.4343 5.3434 C 0 0 0 0 0 0 -0.2911 0.3023 2.7242 C 0 0 0 0 0 0 0.0827 0.1026 1.2869 C 0 0 0 0 0 0 -0.0952 -0.5821 -0.8563 C 0 0 0 0 0 0 -0.5176 -1.1530 -2.0513 C 0 0 0 0 0 0 0.1687 -0.7579 -3.2192 C 0 0 0 0 0 0 1.2290 0.1736 -3.1639 C 0 0 0 0 0 0 1.6408 0.7497 -1.9410 C 0 0 0 0 0 0 0.9524 0.3567 -0.7940 C 0 0 0 0 0 0 1.0003 0.7909 0.5411 N 0 0 0 0 0 0 1.7683 2.0168 0.8513 C 0 0 0 0 0 0 1.0599 3.2153 0.1960 C 0 0 0 0 0 0 1.6249 3.8327 -0.7031 O 0 0 0 0 0 0 -0.2272 3.3972 0.5328 N 0 0 0 0 0 0 -1.1875 3.0645 -0.3652 N 0 0 0 0 0 0 -2.1463 2.3356 0.0957 C 0 0 0 0 0 0 -3.0082 1.5189 -0.7757 C 0 0 0 0 0 0 -3.2859 1.9591 -2.0828 C 0 0 0 0 0 0 -4.0412 1.1756 -2.9746 C 0 0 0 0 0 0 -4.5302 -0.0917 -2.5609 C 0 0 0 0 0 0 -5.2683 -0.9268 -3.4381 C 0 0 0 0 0 0 -5.7345 -2.1854 -3.0172 C 0 0 0 0 0 0 -5.4668 -2.6303 -1.7125 C 0 0 0 0 0 0 -4.7293 -1.8170 -0.8344 C 0 0 0 0 0 0 -4.2516 -0.5491 -1.2427 C 0 0 0 0 0 0 -3.4862 0.2476 -0.3513 C 0 0 0 0 0 0 -4.2555 1.6986 -4.3308 N 0 3 0 0 0 0 -3.2564 1.9779 -4.9875 O 0 0 0 0 0 0 -5.4061 1.8439 -4.7298 O 0 5 0 0 0 0 -1.7228 -5.7281 4.8673 H 0 0 0 0 0 0 -1.0963 -6.2772 6.4168 H 0 0 0 0 0 0 -2.1031 -4.8355 6.3609 H 0 0 0 0 0 0 -2.3601 -3.5145 4.4295 H 0 0 0 0 0 0 -2.3747 -1.4155 3.1874 H 0 0 0 0 0 0 1.8146 -0.8629 3.9798 H 0 0 0 0 0 0 3.6158 -2.3122 4.3108 H 0 0 0 0 0 0 3.1745 -1.4540 5.8085 H 0 0 0 0 0 0 4.0735 -2.9646 5.8792 H 0 0 0 0 0 0 0.3793 1.0164 3.1987 H 0 0 0 0 0 0 -1.2914 0.7353 2.7719 H 0 0 0 0 0 0 -1.3679 -1.8226 -2.0782 H 0 0 0 0 0 0 -0.1473 -1.1552 -4.1758 H 0 0 0 0 0 0 1.7132 0.4817 -4.0820 H 0 0 0 0 0 0 2.4053 1.5137 -1.9096 H 0 0 0 0 0 0 2.7846 1.9083 0.4706 H 0 0 0 0 0 0 1.8338 2.1542 1.9295 H 0 0 0 0 0 0 -0.4707 3.0550 1.4477 H 0 0 0 0 0 0 -2.2898 2.2217 1.1711 H 0 0 0 0 0 0 -2.9068 2.9127 -2.4212 H 0 0 0 0 0 0 -5.4969 -0.6203 -4.4475 H 0 0 0 0 0 0 -6.3044 -2.8060 -3.6933 H 0 0 0 0 0 0 -5.8294 -3.5911 -1.3779 H 0 0 0 0 0 0 -4.5373 -2.1690 0.1689 H 0 0 0 0 0 0 -3.1643 -0.2476 0.8929 O 0 5 0 0 0 0 -0.6058 -0.6836 0.4254 N 0 3 0 0 0 0 -1.6191 -0.8522 0.6317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 19 1 0 0 0 12 64 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 13 64 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 35 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 36 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 64 65 1 0 0 0 M CHG 4 36 1 38 -1 63 -1 64 1 M END > ZINC03968036 > -21.6175 > 9.86508e-05 > 1 $$$$ ZINC03968039 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.9504 -1.1846 3.3533 C 0 0 0 0 0 0 -2.6537 -1.7361 3.1671 O 0 0 0 0 0 0 -1.5903 -0.8797 2.9777 C 0 0 0 0 0 0 -1.6660 0.5257 3.1383 C 0 0 0 0 0 0 -0.5326 1.3347 2.9187 C 0 0 0 0 0 0 0.7002 0.7567 2.5483 C 0 0 0 0 0 0 0.7781 -0.6465 2.4060 C 0 0 0 0 0 0 -0.3606 -1.4573 2.5965 C 0 0 0 0 0 0 -0.2879 -2.8161 2.4229 O 0 0 0 0 0 0 0.1196 -3.2117 1.1212 C 0 0 0 0 0 0 1.9163 1.6540 2.3289 C 0 0 0 0 0 0 3.0691 1.0260 1.5901 C 0 0 0 0 0 0 4.1470 0.5863 2.2407 N 0 0 0 0 0 0 4.9122 0.0458 1.2287 C 0 0 0 0 0 0 6.1698 -0.5914 1.2776 C 0 0 0 0 0 0 6.7727 -1.0755 0.0967 C 0 0 0 0 0 0 6.1231 -0.9276 -1.1470 C 0 0 0 0 0 0 4.8689 -0.2882 -1.2175 C 0 0 0 0 0 0 4.2763 0.1961 -0.0358 C 0 0 0 0 0 0 3.0902 0.8682 0.2403 N 0 0 0 0 0 0 2.0933 1.2699 -0.7440 C 0 0 0 0 0 0 0.9992 0.2144 -0.9134 C 0 0 0 0 0 0 1.3024 -0.9509 -1.1634 O 0 0 0 0 0 0 -0.2583 0.6535 -0.7678 N 0 0 0 0 0 0 -1.3551 -0.1346 -0.7109 N 0 0 0 0 0 0 -2.4636 0.4742 -0.4783 C 0 0 0 0 0 0 -3.7421 -0.2136 -0.2652 C 0 0 0 0 0 0 -3.8405 -1.6195 -0.1970 C 0 0 0 0 0 0 -5.0807 -2.2244 0.0803 C 0 0 0 0 0 0 -6.2298 -1.4383 0.2884 C 0 0 0 0 0 0 -6.1498 -0.0247 0.1943 C 0 0 0 0 0 0 -4.9004 0.5683 -0.0777 C 0 0 0 0 0 0 -7.3053 0.8671 0.4015 N 0 3 0 0 0 0 -7.2324 1.6647 1.3373 O 0 0 0 0 0 0 -8.1919 0.8969 -0.4494 O 0 5 0 0 0 0 -4.0323 -0.6895 4.3210 H 0 0 0 0 0 0 -4.2110 -0.4762 2.5679 H 0 0 0 0 0 0 -4.6910 -1.9843 3.3238 H 0 0 0 0 0 0 -2.5900 1.0004 3.4301 H 0 0 0 0 0 0 -0.6169 2.4034 3.0498 H 0 0 0 0 0 0 1.7102 -1.1220 2.1398 H 0 0 0 0 0 0 -0.0505 -4.2808 0.9977 H 0 0 0 0 0 0 -0.4543 -2.6945 0.3505 H 0 0 0 0 0 0 1.1799 -3.0226 0.9526 H 0 0 0 0 0 0 2.2716 1.9728 3.3096 H 0 0 0 0 0 0 1.6125 2.5630 1.8118 H 0 0 0 0 0 0 6.6545 -0.7099 2.2336 H 0 0 0 0 0 0 7.7321 -1.5717 0.1472 H 0 0 0 0 0 0 6.5829 -1.3149 -2.0464 H 0 0 0 0 0 0 4.3533 -0.1911 -2.1605 H 0 0 0 0 0 0 2.5840 1.4142 -1.7065 H 0 0 0 0 0 0 1.6739 2.2351 -0.4628 H 0 0 0 0 0 0 -0.4250 1.6261 -0.5711 H 0 0 0 0 0 0 -2.4796 1.5632 -0.4129 H 0 0 0 0 0 0 -2.9668 -2.2416 -0.3224 H 0 0 0 0 0 0 -5.1540 -3.2990 0.1595 H 0 0 0 0 0 0 -4.8504 1.6449 -0.1220 H 0 0 0 0 0 0 -7.3880 -2.0819 0.6102 O 0 5 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 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 10 42 1 0 0 0 10 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 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 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 M CHG 3 33 1 35 -1 58 -1 M END > ZINC03968039 > 48.9059 > 4.92603e-05 > 1 $$$$ ZINC03968039 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.6960 -4.7749 5.3320 C 0 0 0 0 0 0 -1.6088 -3.8886 5.5504 O 0 0 0 0 0 0 -1.4033 -2.8686 4.6441 C 0 0 0 0 0 0 -2.2018 -2.6743 3.4897 C 0 0 0 0 0 0 -1.9364 -1.6157 2.6044 C 0 0 0 0 0 0 -0.8667 -0.7353 2.8558 C 0 0 0 0 0 0 -0.0691 -0.9198 4.0036 C 0 0 0 0 0 0 -0.3308 -1.9836 4.9038 C 0 0 0 0 0 0 0.4146 -2.2198 6.0409 O 0 0 0 0 0 0 1.4396 -1.3012 6.3849 C 0 0 0 0 0 0 -0.5714 0.3988 1.8912 C 0 0 0 0 0 0 0.3691 -0.0108 0.7992 C 0 0 0 0 0 0 1.2438 -1.1699 -0.9279 C 0 0 0 0 0 0 1.4827 -2.0760 -1.9540 C 0 0 0 0 0 0 2.6370 -1.8587 -2.7365 C 0 0 0 0 0 0 3.4939 -0.7630 -2.4875 C 0 0 0 0 0 0 3.2293 0.1587 -1.4487 C 0 0 0 0 0 0 2.0905 -0.0723 -0.6788 C 0 0 0 0 0 0 1.5015 0.6341 0.3766 N 0 0 0 0 0 0 2.0990 1.9242 0.7853 C 0 0 0 0 0 0 1.7558 3.0631 -0.1899 C 0 0 0 0 0 0 2.5905 3.9327 -0.4188 O 0 0 0 0 0 0 0.5503 3.0068 -0.7749 N 0 0 0 0 0 0 0.0206 3.9215 -1.6381 N 0 0 0 0 0 0 -1.0685 3.6037 -2.2582 C 0 0 0 0 0 0 -1.6747 2.2701 -2.1397 C 0 0 0 0 0 0 -1.1175 1.2014 -2.8656 C 0 0 0 0 0 0 -1.4482 -0.1172 -2.5214 C 0 0 0 0 0 0 -2.3066 -0.3692 -1.4358 C 0 0 0 0 0 0 -3.0299 0.6983 -0.8304 C 0 0 0 0 0 0 -2.6814 2.0213 -1.1856 C 0 0 0 0 0 0 -4.0463 0.4998 0.2265 N 0 3 0 0 0 0 -3.9807 1.2426 1.2050 O 0 0 0 0 0 0 -4.9322 -0.3319 0.0629 O 0 5 0 0 0 0 -3.6492 -4.2445 5.3304 H 0 0 0 0 0 0 -2.5831 -5.3210 4.3944 H 0 0 0 0 0 0 -2.7288 -5.5080 6.1377 H 0 0 0 0 0 0 -3.0283 -3.3261 3.2520 H 0 0 0 0 0 0 -2.5585 -1.4967 1.7260 H 0 0 0 0 0 0 0.7459 -0.2351 4.1764 H 0 0 0 0 0 0 1.8941 -1.6084 7.3266 H 0 0 0 0 0 0 2.2268 -1.2823 5.6302 H 0 0 0 0 0 0 1.0434 -0.2943 6.5235 H 0 0 0 0 0 0 -0.1674 1.2435 2.4463 H 0 0 0 0 0 0 -1.4979 0.7490 1.4465 H 0 0 0 0 0 0 0.7924 -2.8886 -2.1460 H 0 0 0 0 0 0 2.8557 -2.5391 -3.5506 H 0 0 0 0 0 0 4.3638 -0.6172 -3.1161 H 0 0 0 0 0 0 3.8690 1.0139 -1.2781 H 0 0 0 0 0 0 3.1804 1.8071 0.8649 H 0 0 0 0 0 0 1.7428 2.1878 1.7802 H 0 0 0 0 0 0 -0.0252 2.1938 -0.6089 H 0 0 0 0 0 0 -1.5525 4.3393 -2.9015 H 0 0 0 0 0 0 -0.3643 1.3828 -3.6186 H 0 0 0 0 0 0 -0.9536 -0.9394 -3.0169 H 0 0 0 0 0 0 -3.1380 2.8432 -0.6532 H 0 0 0 0 0 0 -2.2717 -1.6335 -0.9178 O 0 5 0 0 0 0 0.1923 -1.0685 -0.0325 N 0 3 0 0 0 0 -0.7614 -1.4754 -0.2050 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 11 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 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 11 45 1 0 0 0 12 19 1 0 0 0 12 58 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 13 58 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 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 29 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 58 59 1 0 0 0 M CHG 4 32 1 34 -1 57 -1 58 1 M END > ZINC03968039 > -7.20914 > 6.96727e-05 > 1 $$$$ ZINC03968171 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 3.8557 13.6205 -8.1012 C 0 0 0 0 0 0 3.6715 12.3570 -7.4804 O 0 0 0 0 0 0 3.4138 12.3282 -6.1268 C 0 0 0 0 0 0 3.3035 13.4811 -5.3119 C 0 0 0 0 0 0 3.0372 13.3527 -3.9358 C 0 0 0 0 0 0 2.8777 12.0794 -3.3575 C 0 0 0 0 0 0 2.9843 10.9155 -4.1571 C 0 0 0 0 0 0 3.2518 11.0602 -5.5332 C 0 0 0 0 0 0 2.8420 9.6301 -3.6812 O 0 0 0 0 0 0 2.5715 9.4470 -2.2975 C 0 0 0 0 0 0 2.4648 7.9476 -1.9994 C 0 0 0 0 0 0 3.7722 7.4032 -1.8893 O 0 0 0 0 0 0 3.9092 6.0597 -1.6074 C 0 0 0 0 0 0 2.8146 5.1724 -1.4572 C 0 0 0 0 0 0 3.0302 3.8118 -1.1733 C 0 0 0 0 0 0 4.3376 3.3102 -1.0417 C 0 0 0 0 0 0 5.4287 4.1946 -1.1700 C 0 0 0 0 0 0 5.2263 5.5658 -1.4655 C 0 0 0 0 0 0 6.2563 6.4714 -1.6155 O 0 0 0 0 0 0 7.5829 5.9731 -1.6927 C 0 0 0 0 0 0 4.5319 1.8885 -0.7090 C 0 0 0 0 0 0 5.2630 0.9267 -1.3385 C 0 0 0 0 0 0 5.3555 -0.3828 -0.6918 C 0 0 0 0 0 0 4.7935 -0.7142 0.4254 N 0 0 0 0 0 0 6.1387 -1.3013 -1.3887 N 0 0 0 0 0 0 6.7916 -1.0052 -2.5770 C 0 0 0 0 0 0 6.7264 0.1337 -3.1891 N 0 0 0 0 0 0 5.9383 1.1591 -2.6493 C 0 0 0 0 0 0 5.8208 2.2010 -3.2899 O 0 0 0 0 0 0 7.7078 -2.4666 -3.0762 S 0 0 0 0 0 0 7.0766 -3.2777 -1.6269 C 0 0 0 0 0 0 6.3112 -2.5385 -0.9056 N 0 0 0 0 0 0 7.3696 -4.6728 -1.2321 C 0 0 0 0 0 0 8.2053 -5.4709 -2.0386 C 0 0 0 0 0 0 8.4584 -6.7918 -1.6274 C 0 0 0 0 0 0 7.8702 -7.2556 -0.4369 C 0 0 0 0 0 0 7.0710 -6.4934 0.3349 N 0 0 0 0 0 0 6.8241 -5.2260 -0.0536 C 0 0 0 0 0 0 4.0569 13.4736 -9.1623 H 0 0 0 0 0 0 2.9614 14.2394 -8.0181 H 0 0 0 0 0 0 4.7067 14.1537 -7.6752 H 0 0 0 0 0 0 3.4194 14.4743 -5.7174 H 0 0 0 0 0 0 2.9558 14.2361 -3.3198 H 0 0 0 0 0 0 2.6759 12.0235 -2.2990 H 0 0 0 0 0 0 3.3362 10.1761 -6.1477 H 0 0 0 0 0 0 1.6212 9.9252 -2.0560 H 0 0 0 0 0 0 3.3461 9.8977 -1.6750 H 0 0 0 0 0 0 1.8882 7.4508 -2.7811 H 0 0 0 0 0 0 1.9422 7.8104 -1.0516 H 0 0 0 0 0 0 1.7953 5.5096 -1.5568 H 0 0 0 0 0 0 2.1841 3.1494 -1.0607 H 0 0 0 0 0 0 6.4216 3.7946 -1.0400 H 0 0 0 0 0 0 8.2617 6.7947 -1.9203 H 0 0 0 0 0 0 7.8994 5.5378 -0.7442 H 0 0 0 0 0 0 7.6862 5.2306 -2.4855 H 0 0 0 0 0 0 4.0645 1.6330 0.2320 H 0 0 0 0 0 0 5.0276 -1.6757 0.6375 H 0 0 0 0 0 0 8.6496 -5.1003 -2.9506 H 0 0 0 0 0 0 9.0923 -7.4430 -2.2115 H 0 0 0 0 0 0 8.0463 -8.2652 -0.0958 H 0 0 0 0 0 0 6.1778 -4.6584 0.6002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 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 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 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 24 57 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 M END > ZINC03968171 > 29.7189 > 6.9885e-05 > 1 $$$$ ZINC03968586 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.6500 4.0663 4.6026 C 0 0 0 0 0 0 -4.0314 2.8707 4.1519 O 0 0 0 0 0 0 -2.7107 2.6490 4.4930 C 0 0 0 0 0 0 -1.9201 3.5637 5.2329 C 0 0 0 0 0 0 -0.5786 3.2638 5.5388 C 0 0 0 0 0 0 -0.0121 2.0495 5.1105 C 0 0 0 0 0 0 -0.7869 1.1336 4.3753 C 0 0 0 0 0 0 -2.1319 1.4314 4.0667 C 0 0 0 0 0 0 -2.9038 0.5841 3.3657 N 0 0 0 0 0 0 -2.6055 -0.7663 2.9193 C 0 0 0 0 0 0 -3.6256 -1.2700 1.9496 C 0 0 0 0 0 0 -4.7589 -1.8883 2.2951 N 0 0 0 0 0 0 -5.4291 -2.1478 1.1036 N 0 0 0 0 0 0 -4.6589 -1.6526 0.1284 C 0 0 0 0 0 0 -3.5359 -1.1098 0.6207 N 0 0 0 0 0 0 -2.4968 -0.4804 -0.1001 C 0 0 0 0 0 0 -2.2851 0.9090 0.0292 C 0 0 0 0 0 0 -1.2411 1.5329 -0.6805 C 0 0 0 0 0 0 -0.4074 0.7717 -1.5229 C 0 0 0 0 0 0 -0.6179 -0.6148 -1.6557 C 0 0 0 0 0 0 -1.6605 -1.2412 -0.9451 C 0 0 0 0 0 0 -5.0481 -1.6743 -1.5891 S 0 0 0 0 0 0 -6.8582 -1.8931 -1.4777 C 0 0 0 0 0 0 -7.5935 -1.4646 -2.7458 C 0 0 0 0 0 0 -8.6412 -2.0174 -3.0735 O 0 0 0 0 0 0 -7.0320 -0.4622 -3.4363 N 0 0 0 0 0 0 -7.4897 0.0478 -4.6076 N 0 0 0 0 0 0 -6.8075 0.9716 -5.1950 C 0 0 0 0 0 0 -5.5013 1.4978 -4.7418 C 0 0 0 0 0 0 -4.4228 0.6104 -4.5150 C 0 0 0 0 0 0 -3.1761 1.0916 -4.0731 C 0 0 0 0 0 0 -2.9894 2.4709 -3.8710 C 0 0 0 0 0 0 -4.0492 3.3652 -4.1116 C 0 0 0 0 0 0 -5.3028 2.8883 -4.5429 C 0 0 0 0 0 0 -6.3044 3.7998 -4.7347 O 0 0 0 0 0 0 -4.6525 4.1284 5.6917 H 0 0 0 0 0 0 -4.1594 4.9489 4.1900 H 0 0 0 0 0 0 -5.6878 4.0814 4.2700 H 0 0 0 0 0 0 -2.3195 4.5044 5.5780 H 0 0 0 0 0 0 0.0161 3.9670 6.1040 H 0 0 0 0 0 0 1.0166 1.8187 5.3461 H 0 0 0 0 0 0 -0.3344 0.2072 4.0572 H 0 0 0 0 0 0 -3.8792 0.8567 3.3171 H 0 0 0 0 0 0 -2.5841 -1.4341 3.7816 H 0 0 0 0 0 0 -1.6191 -0.8072 2.4568 H 0 0 0 0 0 0 -2.9160 1.4987 0.6799 H 0 0 0 0 0 0 -1.0795 2.5960 -0.5740 H 0 0 0 0 0 0 0.3949 1.2513 -2.0656 H 0 0 0 0 0 0 0.0219 -1.1994 -2.3012 H 0 0 0 0 0 0 -1.8164 -2.3055 -1.0506 H 0 0 0 0 0 0 -7.0848 -2.9354 -1.2513 H 0 0 0 0 0 0 -7.2542 -1.2931 -0.6581 H 0 0 0 0 0 0 -6.1588 -0.0835 -3.0961 H 0 0 0 0 0 0 -7.2299 1.4168 -6.0964 H 0 0 0 0 0 0 -4.5487 -0.4510 -4.6797 H 0 0 0 0 0 0 -2.3633 0.4028 -3.8908 H 0 0 0 0 0 0 -2.0336 2.8436 -3.5321 H 0 0 0 0 0 0 -3.9033 4.4245 -3.9559 H 0 0 0 0 0 0 -7.1576 3.4164 -4.8740 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 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 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 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 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 M END > ZINC03968586 > 22.8077 > 7.10473e-05 > 1 $$$$ ZINC03968658 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.2173 8.2300 2.7246 C 0 0 0 0 0 0 -0.9209 7.4055 2.1647 C 0 0 0 0 0 0 -2.1566 7.3370 2.8279 C 0 0 0 0 0 0 -3.1566 6.5080 2.2944 C 0 0 0 0 0 0 -2.8771 5.7784 1.1275 C 0 0 0 0 0 0 -1.6138 5.9088 0.5157 C 0 0 0 0 0 0 -0.6639 6.7344 1.0268 N 0 0 0 0 0 0 -1.3238 5.0833 -0.6873 C 0 0 0 0 0 0 -0.4130 5.2678 -1.5855 N 0 0 0 0 0 0 0.3755 6.3683 -1.5333 N 0 0 0 0 0 0 1.0594 6.8584 -2.5767 C 0 0 0 0 0 0 1.2926 6.2052 -3.5926 O 0 0 0 0 0 0 1.5700 8.3018 -2.4845 C 0 0 0 0 0 0 1.0504 9.2670 -1.0174 S 0 0 0 0 0 0 -0.6805 9.4615 -1.3353 C 0 0 0 0 0 0 -1.3135 8.9890 -2.4118 N 0 0 0 0 0 0 -2.6395 9.3032 -2.2375 N 0 0 0 0 0 0 -2.6929 9.9675 -1.0800 C 0 0 0 0 0 0 -1.4970 10.1071 -0.4758 N 0 0 0 0 0 0 -1.1906 10.7810 0.7756 C 0 0 0 0 0 0 -3.9736 10.4883 -0.4919 C 0 0 2 0 0 0 -3.7383 11.3745 0.0974 H 0 0 0 0 0 0 -4.6209 9.4300 0.4138 C 0 0 0 0 0 0 -4.8881 10.8893 -1.5480 N 0 0 0 0 0 0 -6.0172 11.6280 -1.5035 C 0 0 0 0 0 0 -6.4035 12.2735 -0.3068 C 0 0 0 0 0 0 -7.5754 13.0492 -0.2544 C 0 0 0 0 0 0 -8.3773 13.1923 -1.3997 C 0 0 0 0 0 0 -8.0083 12.5589 -2.6028 C 0 0 0 0 0 0 -6.8260 11.7724 -2.6642 C 0 0 0 0 0 0 -6.4884 11.1488 -3.8918 C 0 0 0 0 0 0 -7.3056 11.3063 -5.0279 C 0 0 0 0 0 0 -8.4724 12.0881 -4.9550 C 0 0 0 0 0 0 -8.8230 12.7129 -3.7442 C 0 0 0 0 0 0 -0.1562 9.1296 3.2129 H 0 0 0 0 0 0 0.7716 7.6453 3.4585 H 0 0 0 0 0 0 0.9101 8.5302 1.9383 H 0 0 0 0 0 0 -2.3318 7.8888 3.7402 H 0 0 0 0 0 0 -4.1178 6.4218 2.7801 H 0 0 0 0 0 0 -3.6278 5.1225 0.7102 H 0 0 0 0 0 0 -1.9733 4.2206 -0.8354 H 0 0 0 0 0 0 0.2574 6.9278 -0.6919 H 0 0 0 0 0 0 2.6587 8.2663 -2.4992 H 0 0 0 0 0 0 1.2670 8.8338 -3.3867 H 0 0 0 0 0 0 -1.4397 11.8388 0.6901 H 0 0 0 0 0 0 -1.7735 10.3394 1.5835 H 0 0 0 0 0 0 -0.1328 10.6975 1.0205 H 0 0 0 0 0 0 -3.9504 9.1516 1.2259 H 0 0 0 0 0 0 -5.5477 9.7875 0.8608 H 0 0 0 0 0 0 -4.8506 8.5234 -0.1474 H 0 0 0 0 0 0 -4.6173 10.5031 -2.4455 H 0 0 0 0 0 0 -5.8073 12.1873 0.5880 H 0 0 0 0 0 0 -7.8587 13.5370 0.6665 H 0 0 0 0 0 0 -9.2756 13.7907 -1.3507 H 0 0 0 0 0 0 -5.6019 10.5401 -3.9835 H 0 0 0 0 0 0 -7.0349 10.8246 -5.9565 H 0 0 0 0 0 0 -9.0985 12.2081 -5.8273 H 0 0 0 0 0 0 -9.7212 13.3112 -3.6970 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 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 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 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 13 44 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 45 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 24 1 0 0 0 23 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 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 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC03968658 > 21_S_24_18_23_22 > -29.1158 > 0.000101397 > 1 > 21_S_24_18_23_22 $$$$ ZINC03968977 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 13.0470 -1.5581 -1.6996 C 0 0 0 0 0 0 11.6831 -0.9256 -1.5162 C 0 0 0 0 0 0 11.5699 0.4523 -1.2464 C 0 0 0 0 0 0 10.3007 1.0370 -1.0738 C 0 0 0 0 0 0 9.1294 0.2558 -1.1698 C 0 0 0 0 0 0 9.2492 -1.1299 -1.4343 C 0 0 0 0 0 0 10.5190 -1.7139 -1.6067 C 0 0 0 0 0 0 7.8904 0.9231 -0.9763 N 0 0 0 0 0 0 6.6016 0.4440 -1.1391 C 0 0 0 0 0 0 6.2612 -0.6864 -1.4925 O 0 0 0 0 0 0 5.7621 1.4659 -0.8427 O 0 0 0 0 0 0 4.4052 1.0989 -0.9517 N 0 0 0 0 0 0 3.5932 2.0590 -0.7569 C 0 0 0 0 0 0 4.0500 3.4907 -0.4827 C 0 0 0 0 0 0 2.1244 1.8335 -0.8214 C 0 0 0 0 0 0 1.2323 2.5391 0.0186 C 0 0 0 0 0 0 -0.1558 2.3086 -0.0433 C 0 0 0 0 0 0 -0.6841 1.3615 -0.9517 C 0 0 0 0 0 0 0.2031 0.6381 -1.7746 C 0 0 0 0 0 0 1.5901 0.8723 -1.7097 C 0 0 0 0 0 0 -2.0684 1.0599 -1.0567 N 0 0 0 0 0 0 -3.1281 1.7789 -0.6500 C 0 0 0 0 0 0 -3.0728 2.9210 -0.1985 O 0 0 0 0 0 0 -4.4557 1.1248 -0.8953 C 0 0 0 0 0 0 -4.6257 -0.2658 -0.7124 C 0 0 0 0 0 0 -5.8842 -0.8732 -0.9379 C 0 0 0 0 0 0 -6.9722 -0.0689 -1.3440 C 0 0 0 0 0 0 -6.8276 1.3288 -1.5033 C 0 0 0 0 0 0 -5.5603 1.9153 -1.2734 C 0 0 0 0 0 0 -7.9449 2.0459 -1.8794 O 0 0 0 0 0 0 -7.8527 3.4617 -1.9304 C 0 0 0 0 0 0 -8.1917 -0.6598 -1.5522 O 0 0 0 0 0 0 -8.4732 -0.8979 -2.9206 C 0 0 0 0 0 0 -6.1191 -2.2251 -0.7940 O 0 0 0 0 0 0 -5.0964 -3.0364 -0.2370 C 0 0 0 0 0 0 13.4253 -1.9196 -0.7432 H 0 0 0 0 0 0 12.9949 -2.4009 -2.3895 H 0 0 0 0 0 0 13.7602 -0.8384 -2.1024 H 0 0 0 0 0 0 12.4549 1.0671 -1.1700 H 0 0 0 0 0 0 10.2371 2.0953 -0.8683 H 0 0 0 0 0 0 8.3852 -1.7722 -1.5061 H 0 0 0 0 0 0 10.5909 -2.7730 -1.8073 H 0 0 0 0 0 0 7.9250 1.8901 -0.7026 H 0 0 0 0 0 0 4.3990 3.5827 0.5455 H 0 0 0 0 0 0 4.8594 3.7768 -1.1546 H 0 0 0 0 0 0 3.2435 4.2054 -0.6439 H 0 0 0 0 0 0 1.6039 3.2592 0.7329 H 0 0 0 0 0 0 -0.7957 2.8644 0.6265 H 0 0 0 0 0 0 -0.1678 -0.1021 -2.4687 H 0 0 0 0 0 0 2.2503 0.3049 -2.3516 H 0 0 0 0 0 0 -2.3025 0.2076 -1.5384 H 0 0 0 0 0 0 -3.7834 -0.8558 -0.3866 H 0 0 0 0 0 0 -5.4074 2.9788 -1.3835 H 0 0 0 0 0 0 -7.5614 3.8784 -0.9652 H 0 0 0 0 0 0 -7.1460 3.7876 -2.6945 H 0 0 0 0 0 0 -8.8278 3.8757 -2.1865 H 0 0 0 0 0 0 -9.4335 -1.4051 -3.0116 H 0 0 0 0 0 0 -8.5309 0.0317 -3.4878 H 0 0 0 0 0 0 -7.7125 -1.5363 -3.3722 H 0 0 0 0 0 0 -5.4691 -4.0543 -0.1232 H 0 0 0 0 0 0 -4.2220 -3.0773 -0.8874 H 0 0 0 0 0 0 -4.7988 -2.6826 0.7511 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 12 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 14 45 1 0 0 0 14 46 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 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 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 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 34 1 0 0 0 27 28 2 0 0 0 27 32 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 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC03968977 > 19.1289 > 6.44763e-05 > 1 $$$$ ZINC03969156 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 6.7025 0.5021 -2.6677 C 0 0 0 0 0 0 7.6466 -0.2280 -1.8983 O 0 0 0 0 0 0 7.2465 -1.4194 -1.3291 C 0 0 0 0 0 0 5.9056 -1.8688 -1.3149 C 0 0 0 0 0 0 5.5674 -3.1081 -0.7330 C 0 0 0 0 0 0 6.5732 -3.8919 -0.1323 C 0 0 0 0 0 0 7.9195 -3.4554 -0.1199 C 0 0 0 0 0 0 8.2421 -2.2182 -0.7238 C 0 0 0 0 0 0 9.5438 -1.7901 -0.7448 O 0 0 0 0 0 0 9.9273 -1.1165 0.4416 C 0 0 0 0 0 0 8.9525 -4.1741 0.4465 O 0 0 0 0 0 0 8.6474 -5.3991 1.0962 C 0 0 0 0 0 0 4.1894 -3.5992 -0.7518 C 0 0 0 0 0 0 3.6267 -4.2216 0.2938 N 0 0 0 0 0 0 2.3320 -4.5530 -0.0836 N 0 0 0 0 0 0 2.1959 -4.1214 -1.3384 C 0 0 0 0 0 0 3.3170 -3.5297 -1.7771 N 0 0 0 0 0 0 3.5422 -2.9989 -3.0683 C 0 0 0 0 0 0 2.8244 -1.8640 -3.5055 C 0 0 0 0 0 0 3.0655 -1.3256 -4.7843 C 0 0 0 0 0 0 4.0262 -1.9159 -5.6282 C 0 0 0 0 0 0 4.7432 -3.0483 -5.1953 C 0 0 0 0 0 0 4.5010 -3.5914 -3.9186 C 0 0 0 0 0 0 0.7497 -4.3043 -2.3259 S 0 0 0 0 0 0 -0.0300 -5.7148 -1.4598 C 0 0 0 0 0 0 -1.1145 -6.4209 -2.2766 C 0 0 0 0 0 0 -1.6989 -7.3965 -1.8120 O 0 0 0 0 0 0 -1.3516 -5.9250 -3.4985 N 0 0 0 0 0 0 -2.1995 -6.4371 -4.4228 N 0 0 0 0 0 0 -2.1603 -5.9521 -5.6165 C 0 0 0 0 0 0 -1.1568 -4.9864 -6.1044 C 0 0 0 0 0 0 0.2301 -5.2056 -5.9627 C 0 0 0 0 0 0 1.1266 -4.2347 -6.4400 C 0 0 0 0 0 0 0.6061 -3.0894 -7.0643 C 0 0 0 0 0 0 -0.7140 -2.8828 -7.2316 N 0 0 0 0 0 0 -1.5712 -3.8158 -6.7691 C 0 0 0 0 0 0 7.1978 1.3591 -3.1240 H 0 0 0 0 0 0 6.2856 -0.1049 -3.4731 H 0 0 0 0 0 0 5.8925 0.8837 -2.0451 H 0 0 0 0 0 0 5.1194 -1.2718 -1.7480 H 0 0 0 0 0 0 6.2839 -4.8323 0.3121 H 0 0 0 0 0 0 10.9609 -0.7826 0.3535 H 0 0 0 0 0 0 9.3040 -0.2378 0.6138 H 0 0 0 0 0 0 9.8590 -1.7697 1.3124 H 0 0 0 0 0 0 9.5628 -5.8250 1.5068 H 0 0 0 0 0 0 7.9533 -5.2501 1.9246 H 0 0 0 0 0 0 8.2298 -6.1269 0.3994 H 0 0 0 0 0 0 2.0869 -1.4031 -2.8633 H 0 0 0 0 0 0 2.5134 -0.4580 -5.1173 H 0 0 0 0 0 0 4.2142 -1.4993 -6.6079 H 0 0 0 0 0 0 5.4834 -3.4988 -5.8414 H 0 0 0 0 0 0 5.0606 -4.4570 -3.5928 H 0 0 0 0 0 0 0.7313 -6.4573 -1.2187 H 0 0 0 0 0 0 -0.4540 -5.3734 -0.5151 H 0 0 0 0 0 0 -0.8266 -5.1110 -3.7877 H 0 0 0 0 0 0 -2.9277 -6.2718 -6.3228 H 0 0 0 0 0 0 0.6047 -6.0992 -5.4837 H 0 0 0 0 0 0 2.1939 -4.3607 -6.3305 H 0 0 0 0 0 0 1.2663 -2.3222 -7.4412 H 0 0 0 0 0 0 -2.6208 -3.6076 -6.9198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 41 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 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 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 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 M END > ZINC03969156 > 2.09727 > 8.26582e-05 > 1 $$$$ ZINC03969450 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 11.0890 13.8420 -4.4589 C 0 0 0 0 0 0 10.1601 12.8861 -3.9723 O 0 0 0 0 0 0 8.9211 13.3236 -3.5497 C 0 0 0 0 0 0 8.5251 14.6829 -3.5662 C 0 0 0 0 0 0 7.2460 15.0567 -3.1202 C 0 0 0 0 0 0 6.3498 14.0796 -2.6531 C 0 0 0 0 0 0 6.7149 12.7158 -2.6238 C 0 0 0 0 0 0 8.0127 12.3464 -3.0783 C 0 0 0 0 0 0 8.4203 11.0396 -3.0741 O 0 0 0 0 0 0 5.7096 11.7461 -2.1147 C 0 0 0 0 0 0 5.8796 10.4860 -2.0206 N 0 0 0 0 0 0 4.8523 9.6654 -1.5431 C 0 0 0 0 0 0 5.2097 8.5955 -0.6858 C 0 0 0 0 0 0 4.2394 7.7062 -0.1710 C 0 0 0 0 0 0 2.8889 7.8845 -0.5277 C 0 0 0 0 0 0 2.5479 8.9365 -1.3893 C 0 0 0 0 0 0 3.4928 9.8303 -1.9142 C 0 0 0 0 0 0 0.8048 8.9770 -1.7112 S 0 0 0 0 0 0 0.5541 8.6156 -3.1151 O 0 0 0 0 0 0 0.2214 10.1816 -1.1006 O 0 0 0 0 0 0 0.5236 7.5684 -0.6702 C 0 0 0 0 0 0 1.7213 7.0914 -0.1161 C 0 0 0 0 0 0 1.6833 5.9663 0.7305 C 0 0 0 0 0 0 0.4416 5.3444 0.9905 C 0 0 0 0 0 0 -0.7588 5.8296 0.4065 C 0 0 0 0 0 0 -0.7211 6.9711 -0.4229 C 0 0 0 0 0 0 -1.9884 5.2252 0.6693 N 0 0 0 0 0 0 -2.2318 4.0109 0.3496 C 0 0 0 0 0 0 -1.4257 3.0644 -0.4729 C 0 0 0 0 0 0 -0.7449 3.5021 -1.6329 C 0 0 0 0 0 0 0.0032 2.6032 -2.4150 C 0 0 0 0 0 0 0.0742 1.2453 -2.0560 C 0 0 0 0 0 0 -0.6128 0.7778 -0.9104 C 0 0 0 0 0 0 -1.3584 1.6893 -0.1349 C 0 0 0 0 0 0 -2.0007 1.1789 0.9561 O 0 0 0 0 0 0 -0.6108 -0.5343 -0.4817 O 0 0 0 0 0 0 0.1202 -1.4843 -1.2440 C 0 0 0 0 0 0 12.0066 13.3322 -4.7521 H 0 0 0 0 0 0 10.7047 14.3599 -5.3386 H 0 0 0 0 0 0 11.3490 14.5721 -3.6914 H 0 0 0 0 0 0 9.1864 15.4596 -3.9176 H 0 0 0 0 0 0 6.9525 16.0967 -3.1370 H 0 0 0 0 0 0 5.3713 14.3904 -2.3150 H 0 0 0 0 0 0 7.7279 10.4720 -2.7525 H 0 0 0 0 0 0 4.7622 12.1919 -1.7969 H 0 0 0 0 0 0 6.2467 8.4553 -0.4138 H 0 0 0 0 0 0 4.5365 6.9020 0.4858 H 0 0 0 0 0 0 3.1600 10.6068 -2.5873 H 0 0 0 0 0 0 2.5865 5.5797 1.1788 H 0 0 0 0 0 0 0.4104 4.4845 1.6452 H 0 0 0 0 0 0 -1.6158 7.3787 -0.8707 H 0 0 0 0 0 0 -3.1659 3.5800 0.7198 H 0 0 0 0 0 0 -0.8020 4.5369 -1.9374 H 0 0 0 0 0 0 0.5187 2.9574 -3.2965 H 0 0 0 0 0 0 0.6558 0.5834 -2.6790 H 0 0 0 0 0 0 -1.8200 0.2482 0.9963 H 0 0 0 0 0 0 1.1829 -1.2399 -1.2731 H 0 0 0 0 0 0 0.0217 -2.4678 -0.7844 H 0 0 0 0 0 0 -0.2623 -1.5577 -2.2630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 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 46 1 0 0 0 14 15 1 0 0 0 14 47 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 48 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 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 37 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC03969450 > 63.1888 > 0.000127684 > 1 $$$$ ZINC03969451 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 0.1183 -1.4821 -1.2566 C 0 0 0 0 0 0 -0.6118 -0.5336 -0.4914 O 0 0 0 0 0 0 -0.6142 0.7794 -0.9174 C 0 0 0 0 0 0 0.0715 1.2493 -2.0627 C 0 0 0 0 0 0 0.0002 2.6080 -2.4187 C 0 0 0 0 0 0 -0.7469 3.5053 -1.6338 C 0 0 0 0 0 0 -1.4265 3.0650 -0.4741 C 0 0 0 0 0 0 -1.3589 1.6892 -0.1390 C 0 0 0 0 0 0 -1.9999 1.1766 0.9516 O 0 0 0 0 0 0 -2.2314 4.0098 0.3517 C 0 0 0 0 0 0 -1.9874 5.2233 0.6738 N 0 0 0 0 0 0 -0.7579 5.8281 0.4109 C 0 0 0 0 0 0 0.4431 5.3412 0.9924 C 0 0 0 0 0 0 1.6846 5.9634 0.7322 C 0 0 0 0 0 0 1.7219 7.0904 -0.1118 C 0 0 0 0 0 0 0.5237 7.5689 -0.6635 C 0 0 0 0 0 0 -0.7209 6.9714 -0.4160 C 0 0 0 0 0 0 0.8039 8.9799 -1.7014 S 0 0 0 0 0 0 0.5516 8.6219 -3.1060 O 0 0 0 0 0 0 0.2214 10.1832 -1.0873 O 0 0 0 0 0 0 2.5474 8.9384 -1.3816 C 0 0 0 0 0 0 2.8892 7.8842 -0.5229 C 0 0 0 0 0 0 4.2400 7.7051 -0.1679 C 0 0 0 0 0 0 5.2098 8.5956 -0.6815 C 0 0 0 0 0 0 4.8517 9.6673 -1.5361 C 0 0 0 0 0 0 3.4918 9.8334 -1.9053 C 0 0 0 0 0 0 5.8784 10.4894 -2.0122 N 0 0 0 0 0 0 5.7083 11.7497 -2.1025 C 0 0 0 0 0 0 6.7130 12.7210 -2.6098 C 0 0 0 0 0 0 6.3479 14.0849 -2.6349 C 0 0 0 0 0 0 7.2436 15.0634 -3.1000 C 0 0 0 0 0 0 8.5223 14.6909 -3.5482 C 0 0 0 0 0 0 8.9184 13.3316 -3.5359 C 0 0 0 0 0 0 8.0105 12.3529 -3.0665 C 0 0 0 0 0 0 8.4181 11.0462 -3.0664 O 0 0 0 0 0 0 10.1571 12.8954 -3.9609 O 0 0 0 0 0 0 11.0854 13.8528 -4.4456 C 0 0 0 0 0 0 1.1810 -1.2376 -1.2865 H 0 0 0 0 0 0 0.0203 -2.4665 -0.7991 H 0 0 0 0 0 0 -0.2653 -1.5532 -2.2754 H 0 0 0 0 0 0 0.6524 0.5887 -2.6878 H 0 0 0 0 0 0 0.5148 2.9641 -3.2999 H 0 0 0 0 0 0 -0.8042 4.5408 -1.9359 H 0 0 0 0 0 0 -1.8192 0.2457 0.9897 H 0 0 0 0 0 0 -3.1651 3.5783 0.7220 H 0 0 0 0 0 0 0.4124 4.4799 1.6451 H 0 0 0 0 0 0 2.5882 5.5756 1.1787 H 0 0 0 0 0 0 -1.6160 7.3803 -0.8618 H 0 0 0 0 0 0 4.5377 6.8994 0.4869 H 0 0 0 0 0 0 6.2471 8.4547 -0.4107 H 0 0 0 0 0 0 3.1584 10.6116 -2.5761 H 0 0 0 0 0 0 4.7612 12.1946 -1.7825 H 0 0 0 0 0 0 5.3696 14.3945 -2.2949 H 0 0 0 0 0 0 6.9500 16.1033 -3.1135 H 0 0 0 0 0 0 9.1832 15.4687 -3.8980 H 0 0 0 0 0 0 7.7261 10.4776 -2.7458 H 0 0 0 0 0 0 12.0028 13.3439 -4.7411 H 0 0 0 0 0 0 10.7003 14.3731 -5.3234 H 0 0 0 0 0 0 11.3461 14.5806 -3.6762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 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 46 1 0 0 0 14 15 1 0 0 0 14 47 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 48 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 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 37 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC03969451 > 63.1905 > 0.00010832 > 1 $$$$ ZINC03969543 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -7.3458 9.8159 3.9233 C 0 0 0 0 0 0 -6.3817 9.4346 2.8116 C 0 0 0 0 0 0 -6.3687 8.0949 2.3584 C 0 0 0 0 0 0 -5.4906 7.6933 1.3334 C 0 0 0 0 0 0 -4.6273 8.6453 0.7573 C 0 0 0 0 0 0 -4.6202 9.9842 1.1918 C 0 0 0 0 0 0 -5.5008 10.3810 2.2182 C 0 0 0 0 0 0 -5.4279 12.1030 2.7503 S 0 0 0 0 0 0 -4.4643 12.8213 1.9040 O 0 0 0 0 0 0 -6.7903 12.6207 2.9341 O 0 0 0 0 0 0 -4.7276 11.9869 4.3053 N 0 0 1 0 0 0 -3.3219 11.6119 4.4023 C 0 0 0 0 0 0 -2.8611 11.8410 5.8434 C 0 0 1 0 0 0 -3.3996 11.1808 6.5270 H 0 0 0 0 0 0 -1.3558 11.7080 6.0631 C 0 0 0 0 0 0 -1.0722 12.6649 7.2146 C 0 0 0 0 0 0 -2.3798 13.4403 7.3974 C 0 0 0 0 0 0 -3.1159 13.1875 6.2100 O 0 0 0 0 0 0 -3.6963 8.2255 -0.3027 C 0 0 0 0 0 0 -4.1140 7.5750 -1.5724 C 0 0 0 0 0 0 -5.4746 7.5481 -1.9604 C 0 0 0 0 0 0 -5.8512 7.0310 -3.2130 C 0 0 0 0 0 0 -4.8668 6.5671 -4.1016 C 0 0 0 0 0 0 -3.5103 6.5976 -3.7281 C 0 0 0 0 0 0 -3.1179 7.0578 -2.4464 C 0 0 0 0 0 0 -1.6785 7.1266 -1.9713 C 0 0 0 0 0 0 -0.6675 6.4336 -2.3983 N 0 0 0 0 0 0 -0.7994 5.3343 -3.2470 C 0 0 0 0 0 0 -1.5202 4.1831 -2.8600 C 0 0 0 0 0 0 -1.6191 3.0823 -3.7318 C 0 0 0 0 0 0 -0.9895 3.0997 -4.9916 C 0 0 0 0 0 0 -0.2449 4.2456 -5.3662 C 0 0 0 0 0 0 -0.1467 5.3481 -4.4953 C 0 0 0 0 0 0 -1.1416 1.9804 -5.7802 O 0 0 0 0 0 0 -0.5026 1.9635 -7.0480 C 0 0 0 0 0 0 -1.4940 8.0646 -0.9602 N 0 0 0 0 0 0 -0.5333 8.2562 -0.7153 H 0 0 0 0 0 0 -2.4411 8.4716 -0.0914 N 0 0 0 0 0 0 -6.8305 10.3347 4.7313 H 0 0 0 0 0 0 -8.1303 10.4689 3.5397 H 0 0 0 0 0 0 -7.8269 8.9377 4.3539 H 0 0 0 0 0 0 -7.0317 7.3642 2.7995 H 0 0 0 0 0 0 -5.4798 6.6645 1.0003 H 0 0 0 0 0 0 -3.9460 10.7024 0.7471 H 0 0 0 0 0 0 -4.8708 12.8662 4.8042 H 0 0 0 0 0 0 -3.1905 10.5718 4.1024 H 0 0 0 0 0 0 -2.7371 12.2301 3.7190 H 0 0 0 0 0 0 -1.0579 10.6816 6.2792 H 0 0 0 0 0 0 -0.8104 12.0358 5.1771 H 0 0 0 0 0 0 -0.8006 12.1375 8.1296 H 0 0 0 0 0 0 -0.2514 13.3361 6.9592 H 0 0 0 0 0 0 -2.9377 13.0580 8.2538 H 0 0 0 0 0 0 -2.2192 14.5085 7.5461 H 0 0 0 0 0 0 -6.2420 7.9494 -1.3151 H 0 0 0 0 0 0 -6.8918 7.0186 -3.5041 H 0 0 0 0 0 0 -5.1479 6.1967 -5.0772 H 0 0 0 0 0 0 -2.7813 6.2644 -4.4491 H 0 0 0 0 0 0 -2.0051 4.1427 -1.8957 H 0 0 0 0 0 0 -2.1813 2.2111 -3.4302 H 0 0 0 0 0 0 0.2641 4.3047 -6.3153 H 0 0 0 0 0 0 0.4288 6.2130 -4.7913 H 0 0 0 0 0 0 0.5803 2.0506 -6.9497 H 0 0 0 0 0 0 -0.7130 1.0161 -7.5441 H 0 0 0 0 0 0 -0.8734 2.7621 -7.6919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 44 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 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 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 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 19 38 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 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 36 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M END > ZINC03969543 > 13_R_18_12_15_14 > 34.217 > 4.91305e-05 > 1 > 11_R_8_12_45 > 13_R_18_12_15_14 $$$$ ZINC03969921 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -8.8256 3.9550 0.3322 C 0 0 0 0 0 0 -7.4941 3.5958 0.9966 C 0 0 0 0 0 0 -6.6994 2.8660 0.0780 O 0 0 0 0 0 0 -5.4769 2.4600 0.4476 C 0 0 0 0 0 0 -4.9738 2.6589 1.5543 O 0 0 0 0 0 0 -4.7968 1.6814 -0.6898 C 0 0 1 0 0 0 -5.4437 0.8380 -0.9342 H 0 0 0 0 0 0 -4.6663 2.5417 -1.9737 C 0 0 0 0 0 0 -3.9909 1.8220 -3.1288 C 0 0 0 0 0 0 -2.7322 2.2514 -3.5954 C 0 0 0 0 0 0 -2.0941 1.5628 -4.6440 C 0 0 0 0 0 0 -2.7070 0.4438 -5.2454 C 0 0 0 0 0 0 -3.9698 0.0134 -4.7720 C 0 0 0 0 0 0 -4.6074 0.7026 -3.7230 C 0 0 0 0 0 0 -1.9830 -0.2052 -6.2799 N 0 0 0 0 0 0 -2.3775 -1.1227 -7.1762 C 0 0 0 0 0 0 -3.5307 -1.5336 -7.2789 O 0 0 0 0 0 0 -1.2860 -1.5618 -8.0491 C 0 0 0 0 0 0 -0.9734 -2.8721 -8.1948 C 0 0 0 0 0 0 -1.4964 -4.0624 -7.4909 C 0 0 0 0 0 0 -1.8273 -4.0618 -6.1153 C 0 0 0 0 0 0 -2.3303 -5.2230 -5.4974 C 0 0 0 0 0 0 -2.5078 -6.4006 -6.2469 C 0 0 0 0 0 0 -2.1800 -6.4139 -7.6152 C 0 0 0 0 0 0 -1.6776 -5.2509 -8.2310 C 0 0 0 0 0 0 -0.5982 -0.6289 -8.8405 N 0 0 0 0 0 0 0.2223 0.3408 -8.4067 C 0 0 0 0 0 0 0.4783 0.5326 -7.2193 O 0 0 0 0 0 0 0.8556 1.2239 -9.4717 C 0 0 0 0 0 0 -3.5011 1.1469 -0.2316 N 0 0 0 0 0 0 -3.3676 -0.1470 0.1427 C 0 0 0 0 0 0 -4.2243 -1.0312 0.1449 O 0 0 0 0 0 0 -1.9586 -0.3222 0.5704 C 0 0 0 0 0 0 -1.2832 -1.4632 1.0341 C 0 0 0 0 0 0 0.0841 -1.3059 1.3680 C 0 0 0 0 0 0 0.7258 -0.0450 1.2344 C 0 0 0 0 0 0 0.0138 1.0853 0.7639 C 0 0 0 0 0 0 -1.3398 0.8940 0.4414 C 0 0 0 0 0 0 -2.3504 1.8521 -0.0695 C 0 0 0 0 0 0 -2.1390 3.0451 -0.2897 O 0 0 0 0 0 0 -9.4602 4.5183 1.0163 H 0 0 0 0 0 0 -8.6677 4.5653 -0.5572 H 0 0 0 0 0 0 -9.3688 3.0582 0.0336 H 0 0 0 0 0 0 -7.6684 2.9980 1.8925 H 0 0 0 0 0 0 -6.9694 4.5021 1.3031 H 0 0 0 0 0 0 -5.6596 2.8326 -2.3190 H 0 0 0 0 0 0 -4.1542 3.4830 -1.7699 H 0 0 0 0 0 0 -2.2440 3.1043 -3.1447 H 0 0 0 0 0 0 -1.1255 1.9017 -4.9841 H 0 0 0 0 0 0 -4.4668 -0.8491 -5.1896 H 0 0 0 0 0 0 -5.5693 0.3573 -3.3723 H 0 0 0 0 0 0 -1.0136 0.0847 -6.3975 H 0 0 0 0 0 0 -0.1952 -3.1113 -8.9046 H 0 0 0 0 0 0 -1.6910 -3.1752 -5.5143 H 0 0 0 0 0 0 -2.5813 -5.2074 -4.4467 H 0 0 0 0 0 0 -2.8965 -7.2904 -5.7732 H 0 0 0 0 0 0 -2.3180 -7.3152 -8.1944 H 0 0 0 0 0 0 -1.4379 -5.2745 -9.2839 H 0 0 0 0 0 0 -0.7093 -0.7381 -9.8360 H 0 0 0 0 0 0 1.4747 0.6303 -10.1443 H 0 0 0 0 0 0 0.0880 1.7332 -10.0543 H 0 0 0 0 0 0 1.4885 1.9819 -9.0088 H 0 0 0 0 0 0 -1.7899 -2.4136 1.1285 H 0 0 0 0 0 0 0.6463 -2.1555 1.7290 H 0 0 0 0 0 0 1.7701 0.0530 1.4951 H 0 0 0 0 0 0 0.4831 2.0532 0.6555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 30 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 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 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 39 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC03969921 > 6_R_30_4_8_7 > -12.846 > 7.2388e-05 > 1 > 6_R_30_4_8_7 $$$$ ZINC03969922 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 0.7180 2.7324 -0.9718 C 0 0 0 0 0 0 1.7233 2.7092 0.1823 C 0 0 0 0 0 0 1.0487 3.0108 1.3914 O 0 0 0 0 0 0 1.7464 3.0650 2.5346 C 0 0 0 0 0 0 2.9540 2.8435 2.6328 O 0 0 0 0 0 0 0.8249 3.3967 3.7187 C 0 0 2 0 0 0 0.1108 2.5767 3.8004 H 0 0 0 0 0 0 -0.0022 4.6894 3.4872 C 0 0 0 0 0 0 -0.8506 5.0770 4.6866 C 0 0 0 0 0 0 -1.9092 4.2467 5.1057 C 0 0 0 0 0 0 -2.6158 4.5458 6.2856 C 0 0 0 0 0 0 -2.2736 5.6730 7.0616 C 0 0 0 0 0 0 -1.2372 6.5272 6.6136 C 0 0 0 0 0 0 -0.5344 6.2304 5.4317 C 0 0 0 0 0 0 -2.9773 5.8442 8.2829 N 0 0 0 0 0 0 -2.7870 6.7223 9.2794 C 0 0 0 0 0 0 -2.1059 7.7408 9.1938 O 0 0 0 0 0 0 -3.5177 6.3453 10.4869 C 0 0 0 0 0 0 -2.8697 6.0485 11.6390 C 0 0 0 0 0 0 -1.4191 5.9158 11.8973 C 0 0 0 0 0 0 -0.5258 5.3209 10.9744 C 0 0 0 0 0 0 0.8500 5.2315 11.2603 C 0 0 0 0 0 0 1.3505 5.7320 12.4763 C 0 0 0 0 0 0 0.4714 6.3205 13.4046 C 0 0 0 0 0 0 -0.9044 6.4107 13.1148 C 0 0 0 0 0 0 -4.9183 6.3662 10.4835 N 0 0 0 0 0 0 -5.7138 5.5169 9.8150 C 0 0 0 0 0 0 -5.2873 4.5862 9.1328 O 0 0 0 0 0 0 -7.2132 5.7432 9.9407 C 0 0 0 0 0 0 1.5964 3.4531 4.9745 N 0 0 0 0 0 0 2.4537 4.4429 5.3385 C 0 0 0 0 0 0 2.7775 5.4491 4.7067 O 0 0 0 0 0 0 2.9290 4.1050 6.7027 C 0 0 0 0 0 0 3.8044 4.7939 7.5582 C 0 0 0 0 0 0 4.0527 4.2113 8.8251 C 0 0 0 0 0 0 3.4349 2.9868 9.1971 C 0 0 0 0 0 0 2.5543 2.3200 8.3106 C 0 0 0 0 0 0 2.3320 2.9245 7.0622 C 0 0 0 0 0 0 1.4721 2.5027 5.9297 C 0 0 0 0 0 0 0.7814 1.4837 5.9049 O 0 0 0 0 0 0 0.2518 3.7134 -1.0656 H 0 0 0 0 0 0 1.2091 2.5036 -1.9176 H 0 0 0 0 0 0 -0.0720 1.9969 -0.8184 H 0 0 0 0 0 0 2.1925 1.7268 0.2547 H 0 0 0 0 0 0 2.5150 3.4393 0.0069 H 0 0 0 0 0 0 0.6461 5.5219 3.2088 H 0 0 0 0 0 0 -0.6740 4.5516 2.6387 H 0 0 0 0 0 0 -2.1623 3.3582 4.5453 H 0 0 0 0 0 0 -3.4063 3.8823 6.6076 H 0 0 0 0 0 0 -0.9401 7.4044 7.1672 H 0 0 0 0 0 0 0.2757 6.8768 5.1235 H 0 0 0 0 0 0 -3.6804 5.1402 8.4968 H 0 0 0 0 0 0 -3.4792 5.8339 12.5044 H 0 0 0 0 0 0 -0.8832 4.9167 10.0392 H 0 0 0 0 0 0 1.5193 4.7797 10.5424 H 0 0 0 0 0 0 2.4065 5.6662 12.6948 H 0 0 0 0 0 0 0.8529 6.7084 14.3378 H 0 0 0 0 0 0 -1.5651 6.8735 13.8331 H 0 0 0 0 0 0 -5.3493 7.0782 11.0515 H 0 0 0 0 0 0 -7.5305 5.6456 10.9789 H 0 0 0 0 0 0 -7.4830 6.7358 9.5801 H 0 0 0 0 0 0 -7.7586 5.0076 9.3486 H 0 0 0 0 0 0 4.2609 5.7267 7.2576 H 0 0 0 0 0 0 4.7192 4.7057 9.5175 H 0 0 0 0 0 0 3.6369 2.5603 10.1694 H 0 0 0 0 0 0 2.0703 1.3905 8.5762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 30 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 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 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 39 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC03969922 > 6_S_30_4_8_7 > -12.9823 > 0.000102737 > 1 > 6_S_30_4_8_7 $$$$ ZINC03970221 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 12.6886 3.2664 3.0093 C 0 0 0 0 0 0 11.2136 3.0557 2.6634 C 0 0 0 0 0 0 10.6590 4.3088 2.2911 O 0 0 0 0 0 0 9.3305 4.3551 1.9288 C 0 0 0 0 0 0 8.8149 5.6110 1.5561 C 0 0 0 0 0 0 7.4689 5.7574 1.1703 C 0 0 0 0 0 0 6.6087 4.6347 1.1451 C 0 0 0 0 0 0 7.1190 3.3770 1.5279 C 0 0 0 0 0 0 8.4660 3.2336 1.9130 C 0 0 0 0 0 0 5.2349 4.6958 0.7861 N 0 0 0 0 0 0 4.5568 5.6498 0.1223 C 0 0 0 0 0 0 5.0553 6.6886 -0.3046 O 0 0 0 0 0 0 3.0637 5.4034 -0.1041 C 0 0 0 0 0 0 2.5336 3.6659 0.0866 S 0 0 0 0 0 0 0.7862 3.6716 -0.2230 C 0 0 0 0 0 0 0.0343 2.5503 -0.1689 C 0 0 0 0 0 0 -1.4641 2.6175 -0.4299 C 0 0 1 0 0 0 -1.9077 2.7714 0.5556 H 0 0 0 0 0 0 -1.8215 3.8339 -1.3252 C 0 0 2 0 0 0 -0.9243 5.0535 -1.0183 C 0 0 0 0 0 0 0.2496 4.9278 -0.5306 N 0 0 0 0 0 0 -1.4436 6.4372 -1.3721 C 0 0 0 0 0 0 -3.3264 4.1524 -1.2304 C 0 0 0 0 0 0 -3.8041 4.5144 -0.1559 O 0 0 0 0 0 0 -4.0437 3.9784 -2.3563 N 0 0 0 0 0 0 -5.4290 4.2043 -2.5765 C 0 0 0 0 0 0 -6.2093 5.0948 -1.7998 C 0 0 0 0 0 0 -7.5734 5.2855 -2.0938 C 0 0 0 0 0 0 -8.1686 4.5977 -3.1677 C 0 0 0 0 0 0 -7.3963 3.7203 -3.9514 C 0 0 0 0 0 0 -6.0320 3.5283 -3.6592 C 0 0 0 0 0 0 -1.9972 1.3319 -0.9818 C 0 0 0 0 0 0 -2.9537 0.4508 -0.5613 C 0 0 0 0 0 0 -3.0021 -0.5820 -1.5379 C 0 0 0 0 0 0 -2.0745 -0.2516 -2.4843 C 0 0 0 0 0 0 -1.4604 0.9198 -2.1647 O 0 0 0 0 0 0 0.6168 1.2769 0.1238 C 0 0 0 0 0 0 1.0982 0.2564 0.3882 N 0 0 0 0 0 0 12.7982 3.9703 3.8346 H 0 0 0 0 0 0 13.1595 2.3283 3.3026 H 0 0 0 0 0 0 13.2357 3.6648 2.1547 H 0 0 0 0 0 0 10.6884 2.6488 3.5289 H 0 0 0 0 0 0 11.1277 2.3420 1.8425 H 0 0 0 0 0 0 9.4618 6.4758 1.5683 H 0 0 0 0 0 0 7.1214 6.7443 0.9052 H 0 0 0 0 0 0 6.4824 2.5042 1.5250 H 0 0 0 0 0 0 8.8112 2.2505 2.1925 H 0 0 0 0 0 0 4.6841 3.8799 1.0076 H 0 0 0 0 0 0 2.8083 5.7420 -1.1086 H 0 0 0 0 0 0 2.5058 6.0271 0.5947 H 0 0 0 0 0 0 -1.5912 3.5652 -2.3569 H 0 0 0 0 0 0 -0.6260 7.1586 -1.3995 H 0 0 0 0 0 0 -1.9221 6.4352 -2.3514 H 0 0 0 0 0 0 -2.1642 6.7743 -0.6261 H 0 0 0 0 0 0 -3.5488 3.5598 -3.1278 H 0 0 0 0 0 0 -5.7817 5.6474 -0.9764 H 0 0 0 0 0 0 -8.1623 5.9632 -1.4929 H 0 0 0 0 0 0 -9.2158 4.7451 -3.3906 H 0 0 0 0 0 0 -7.8515 3.1932 -4.7774 H 0 0 0 0 0 0 -5.4576 2.8488 -4.2718 H 0 0 0 0 0 0 -3.5445 0.5368 0.3400 H 0 0 0 0 0 0 -3.6327 -1.4596 -1.5443 H 0 0 0 0 0 0 -1.7396 -0.7163 -3.4010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 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 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 32 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 22 1 0 0 0 20 21 2 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 37 38 3 0 0 0 M END > ZINC03970221 > 17_R_32_16_19_18 > 10.7551 > 6.71031e-05 > 1 > 17_R_32_16_19_18 > 19_R_23_20_17_51 $$$$ ZINC03970308 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 0.8619 13.9490 -5.3859 C 0 0 0 0 0 0 -0.0135 13.2002 -6.3962 C 0 0 0 0 0 0 -0.1125 11.7218 -6.0743 C 0 0 0 0 0 0 -1.1340 11.2470 -5.2283 C 0 0 0 0 0 0 -1.2204 9.8744 -4.9283 C 0 0 0 0 0 0 -0.2928 8.9577 -5.4615 C 0 0 0 0 0 0 0.7324 9.4408 -6.3123 C 0 0 0 0 0 0 0.8201 10.8138 -6.6139 C 0 0 0 0 0 0 -0.4461 7.6367 -5.1037 O 0 0 0 0 0 0 0.3566 6.6652 -5.7620 C 0 0 0 0 0 0 -0.0465 5.2785 -5.2414 C 0 0 2 0 0 0 -1.1287 5.1762 -5.3391 H 0 0 0 0 0 0 0.3608 5.0806 -3.7691 C 0 0 0 0 0 0 -0.0883 3.8058 -3.2215 N 0 0 0 0 0 0 0.5745 2.5807 -3.2369 C 0 0 0 0 0 0 1.8641 2.2176 -3.8191 C 0 0 0 0 0 0 2.5727 3.0188 -4.4306 O 0 0 0 0 0 0 2.1948 0.9269 -3.6295 N 0 0 0 0 0 0 3.0743 0.6221 -4.0096 H 0 0 0 0 0 0 1.4629 -0.0217 -2.9872 C 0 0 0 0 0 0 1.9053 -1.1653 -2.8947 O 0 0 0 0 0 0 0.2515 0.3462 -2.4642 N 0 0 0 0 0 0 -0.2092 1.6845 -2.5919 C 0 0 0 0 0 0 -1.3827 2.2819 -2.1506 N 0 0 0 0 0 0 -1.2462 3.5445 -2.5684 C 0 0 0 0 0 0 -2.1765 4.5576 -2.3659 N 0 0 0 0 0 0 -3.0682 4.4542 -1.3906 N 0 0 0 0 0 0 -3.7369 5.4996 -1.0389 C 0 0 0 0 0 0 -4.7126 5.2928 0.0775 C 0 0 0 0 0 0 -3.6023 6.8067 -1.6684 C 0 0 0 0 0 0 -2.4969 7.5894 -1.6608 C 0 0 0 0 0 0 -1.1591 7.4165 -1.0499 C 0 0 0 0 0 0 -0.8780 6.5390 0.0241 C 0 0 0 0 0 0 0.4369 6.3862 0.5048 C 0 0 0 0 0 0 1.4916 7.1119 -0.0776 C 0 0 0 0 0 0 1.2260 7.9954 -1.1389 C 0 0 0 0 0 0 -0.0896 8.1446 -1.6173 C 0 0 0 0 0 0 -0.5781 -0.6374 -1.7673 C 0 0 0 0 0 0 0.5418 4.2814 -6.0553 O 0 0 0 0 0 0 0.4584 13.8631 -4.3766 H 0 0 0 0 0 0 1.8769 13.5510 -5.3745 H 0 0 0 0 0 0 0.9220 15.0093 -5.6321 H 0 0 0 0 0 0 0.3896 13.3240 -7.4022 H 0 0 0 0 0 0 -1.0147 13.6328 -6.4142 H 0 0 0 0 0 0 -1.8545 11.9328 -4.8067 H 0 0 0 0 0 0 -2.0102 9.5194 -4.2838 H 0 0 0 0 0 0 1.4678 8.7809 -6.7459 H 0 0 0 0 0 0 1.6094 11.1678 -7.2612 H 0 0 0 0 0 0 1.4175 6.8415 -5.5776 H 0 0 0 0 0 0 0.1832 6.7214 -6.8384 H 0 0 0 0 0 0 -0.0540 5.8830 -3.1633 H 0 0 0 0 0 0 1.4396 5.1671 -3.6428 H 0 0 0 0 0 0 -1.9619 5.4789 -2.7238 H 0 0 0 0 0 0 -4.2228 4.8424 0.9412 H 0 0 0 0 0 0 -5.1522 6.2375 0.3969 H 0 0 0 0 0 0 -5.5205 4.6316 -0.2359 H 0 0 0 0 0 0 -4.4806 7.1758 -2.1777 H 0 0 0 0 0 0 -2.6087 8.5287 -2.1834 H 0 0 0 0 0 0 -1.6582 5.9713 0.5044 H 0 0 0 0 0 0 0.6339 5.7096 1.3240 H 0 0 0 0 0 0 2.5000 6.9949 0.2928 H 0 0 0 0 0 0 2.0305 8.5589 -1.5892 H 0 0 0 0 0 0 -0.2684 8.8194 -2.4419 H 0 0 0 0 0 0 -0.8246 -1.4666 -2.4315 H 0 0 0 0 0 0 -0.0473 -1.0400 -0.9039 H 0 0 0 0 0 0 -1.5158 -0.2113 -1.4098 H 0 0 0 0 0 0 1.4308 4.1209 -5.7553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 39 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 13 52 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 23 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 20 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 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03970308 > 11_S_39_10_13_12 > -33.1343 > 0.000100012 > 1 > 11_S_39_10_13_12 $$$$ ZINC03970308 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 0.5594 14.1702 -6.3321 C 0 0 0 0 0 0 0.6651 13.0994 -7.4230 C 0 0 0 0 0 0 0.3684 11.7120 -6.8870 C 0 0 0 0 0 0 -0.9487 11.2126 -6.9026 C 0 0 0 0 0 0 -1.2220 9.9258 -6.4015 C 0 0 0 0 0 0 -0.1914 9.1218 -5.8753 C 0 0 0 0 0 0 1.1324 9.6286 -5.8635 C 0 0 0 0 0 0 1.4069 10.9158 -6.3650 C 0 0 0 0 0 0 -0.5508 7.8787 -5.4036 O 0 0 0 0 0 0 0.4385 7.0999 -4.7493 C 0 0 0 0 0 0 -0.2679 5.8550 -4.1985 C 0 0 2 0 0 0 -1.2246 6.1525 -3.7657 H 0 0 0 0 0 0 0.5689 5.1279 -3.1291 C 0 0 0 0 0 0 0.0878 3.7562 -2.8841 N 0 0 0 0 0 0 0.5925 2.5670 -3.3479 C 0 0 0 0 0 0 1.7618 2.2488 -4.2218 C 0 0 0 0 0 0 2.5406 3.1019 -4.6331 O 0 0 0 0 0 0 1.8941 0.9386 -4.4980 N 0 0 0 0 0 0 2.6661 0.6868 -5.0950 H 0 0 0 0 0 0 1.1152 -0.0824 -4.0665 C 0 0 0 0 0 0 1.3670 -1.2302 -4.4098 O 0 0 0 0 0 0 0.0618 0.2147 -3.2462 N 0 0 0 0 0 0 -0.1987 1.5674 -2.9023 C 0 0 0 0 0 0 -1.0205 3.4660 -2.1771 C 0 0 0 0 0 0 -1.8431 4.3395 -1.6014 N 0 0 0 0 0 0 -2.6372 4.0254 -0.5879 N 0 0 0 0 0 0 -3.4514 4.9248 -0.1363 C 0 0 0 0 0 0 -4.2394 4.5354 1.0755 C 0 0 0 0 0 0 -3.6635 6.2227 -0.7639 C 0 0 0 0 0 0 -2.7510 7.2104 -0.9227 C 0 0 0 0 0 0 -1.3340 7.3227 -0.5193 C 0 0 0 0 0 0 -0.7566 6.5971 0.5487 C 0 0 0 0 0 0 0.6136 6.7284 0.8475 C 0 0 0 0 0 0 1.4239 7.5893 0.0847 C 0 0 0 0 0 0 0.8597 8.3222 -0.9751 C 0 0 0 0 0 0 -0.5094 8.1854 -1.2745 C 0 0 0 0 0 0 -0.8005 -0.8648 -2.7546 C 0 0 0 0 0 0 -0.5185 4.9622 -5.2684 O 0 0 0 0 0 0 -0.4426 14.1970 -5.9028 H 0 0 0 0 0 0 1.2648 13.9793 -5.5230 H 0 0 0 0 0 0 0.7751 15.1599 -6.7355 H 0 0 0 0 0 0 1.6643 13.1116 -7.8607 H 0 0 0 0 0 0 -0.0253 13.3278 -8.2362 H 0 0 0 0 0 0 -1.7538 11.8151 -7.2982 H 0 0 0 0 0 0 -2.2357 9.5537 -6.4198 H 0 0 0 0 0 0 1.9598 9.0524 -5.4798 H 0 0 0 0 0 0 2.4199 11.2917 -6.3486 H 0 0 0 0 0 0 0.8616 7.6732 -3.9229 H 0 0 0 0 0 0 1.2520 6.8272 -5.4243 H 0 0 0 0 0 0 0.5587 5.6733 -2.1851 H 0 0 0 0 0 0 1.6142 5.0825 -3.4320 H 0 0 0 0 0 0 -1.7429 5.3326 -1.7980 H 0 0 0 0 0 0 -3.5882 4.1458 1.8584 H 0 0 0 0 0 0 -4.7732 5.3924 1.4875 H 0 0 0 0 0 0 -4.9754 3.7696 0.8307 H 0 0 0 0 0 0 -4.6640 6.4071 -1.1292 H 0 0 0 0 0 0 -3.1269 8.0973 -1.4160 H 0 0 0 0 0 0 -1.3552 5.9508 1.1710 H 0 0 0 0 0 0 1.0408 6.1811 1.6759 H 0 0 0 0 0 0 2.4722 7.7019 0.3241 H 0 0 0 0 0 0 1.4748 8.9982 -1.5527 H 0 0 0 0 0 0 -0.9251 8.7597 -2.0915 H 0 0 0 0 0 0 -1.3225 -1.3430 -3.5858 H 0 0 0 0 0 0 -0.2081 -1.6336 -2.2537 H 0 0 0 0 0 0 -1.5518 -0.5223 -2.0442 H 0 0 0 0 0 0 -0.8552 5.4863 -5.9871 H 0 0 0 0 0 0 -1.1949 2.1347 -2.1555 N 0 3 0 0 0 0 -1.9666 1.6851 -1.6821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 38 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 67 1 0 0 0 24 25 1 0 0 0 24 67 2 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03970308 > 11_S_38_10_13_12 > -32.4496 > 5.99381e-05 > 1 > 11_S_38_10_13_12 $$$$ ZINC03970623 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 0.2634 17.2484 2.3714 C 0 0 0 0 0 0 -0.0827 15.7634 2.2497 C 0 0 0 0 0 0 0.4003 15.2934 1.0005 O 0 0 0 0 0 0 0.2297 13.9591 0.6986 C 0 0 0 0 0 0 0.7670 13.5045 -0.5204 C 0 0 0 0 0 0 0.6417 12.1558 -0.9047 C 0 0 0 0 0 0 -0.0061 11.2183 -0.0692 C 0 0 0 0 0 0 -0.5808 11.6855 1.1346 C 0 0 0 0 0 0 -0.4555 13.0337 1.5230 C 0 0 0 0 0 0 -0.1570 9.7602 -0.5500 C 0 0 1 0 0 0 -0.8694 9.8394 -1.3723 H 0 0 0 0 0 0 1.0948 9.0990 -1.1363 C 0 0 0 0 0 0 2.3849 9.5257 -0.7775 C 0 0 0 0 0 0 3.5296 8.8767 -1.2726 C 0 0 0 0 0 0 3.3886 7.7335 -2.1024 C 0 0 0 0 0 0 4.5130 7.0153 -2.5785 C 0 0 0 0 0 0 4.3231 5.8770 -3.3784 C 0 0 0 0 0 0 3.0077 5.4908 -3.6703 C 0 0 0 0 0 0 1.9374 6.1529 -3.2190 N 0 0 0 0 0 0 2.0924 7.2595 -2.4500 C 0 0 0 0 0 0 0.9487 7.9540 -1.9584 C 0 0 0 0 0 0 4.8431 9.4139 -0.8903 N 0 3 0 0 0 0 5.0493 9.6295 0.2993 O 0 0 0 0 0 0 5.6581 9.6530 -1.7770 O 0 5 0 0 0 0 -0.7323 8.7766 0.3540 N 0 0 0 0 0 0 -0.2681 8.3585 1.5374 C 0 0 0 0 0 0 0.3461 9.0582 2.3442 O 0 0 0 0 0 0 -0.5873 6.9307 1.8659 C 0 0 0 0 0 0 -0.4971 5.9388 0.8711 C 0 0 0 0 0 0 -0.7751 4.5817 1.1538 C 0 0 0 0 0 0 -1.1539 4.2266 2.4783 C 0 0 0 0 0 0 -1.2035 5.2079 3.4977 C 0 0 0 0 0 0 -0.9174 6.5586 3.1818 C 0 0 0 0 0 0 -1.5491 4.7825 4.7656 O 0 0 0 0 0 0 -1.5138 5.7273 5.8237 C 0 0 0 0 0 0 -1.4522 2.9323 2.8483 O 0 0 0 0 0 0 -2.3332 2.2164 1.9954 C 0 0 0 0 0 0 -0.6661 3.5930 0.1937 O 0 0 0 0 0 0 -0.3218 3.9795 -1.1353 C 0 0 0 0 0 0 -0.1958 17.8214 1.5658 H 0 0 0 0 0 0 -0.0893 17.6553 3.3189 H 0 0 0 0 0 0 1.3415 17.4007 2.3192 H 0 0 0 0 0 0 -1.1641 15.6320 2.3127 H 0 0 0 0 0 0 0.3788 15.2102 3.0694 H 0 0 0 0 0 0 1.2788 14.1988 -1.1698 H 0 0 0 0 0 0 1.0493 11.8313 -1.8518 H 0 0 0 0 0 0 -1.1285 11.0121 1.7749 H 0 0 0 0 0 0 -0.9013 13.3287 2.4595 H 0 0 0 0 0 0 2.5082 10.3591 -0.1009 H 0 0 0 0 0 0 5.5223 7.3075 -2.3376 H 0 0 0 0 0 0 5.1587 5.3087 -3.7571 H 0 0 0 0 0 0 2.8079 4.6212 -4.2788 H 0 0 0 0 0 0 -1.0827 8.0256 -0.2373 H 0 0 0 0 0 0 -0.1861 6.2427 -0.1162 H 0 0 0 0 0 0 -0.9474 7.3367 3.9287 H 0 0 0 0 0 0 -1.7607 5.2269 6.7597 H 0 0 0 0 0 0 -2.2454 6.5220 5.6719 H 0 0 0 0 0 0 -0.5206 6.1646 5.9355 H 0 0 0 0 0 0 -2.9141 1.5127 2.5909 H 0 0 0 0 0 0 -3.0370 2.8707 1.4779 H 0 0 0 0 0 0 -1.7770 1.6379 1.2579 H 0 0 0 0 0 0 -1.0460 4.6797 -1.5554 H 0 0 0 0 0 0 0.6720 4.4278 -1.1791 H 0 0 0 0 0 0 -0.3098 3.0995 -1.7771 H 0 0 0 0 0 0 -0.3259 7.5120 -2.2437 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 65 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 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 54 1 0 0 0 30 31 1 0 0 0 30 38 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 M CHG 3 22 1 24 -1 65 -1 M END > ZINC03970623 > 10_S_25_12_7_11 > -38.5863 > 8.72471e-05 > 1 > 10_S_25_12_7_11 $$$$ ZINC03970813 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 6.4217 7.7660 4.3283 C 0 0 0 0 0 0 4.9690 7.7221 4.1761 N 0 0 0 0 0 0 4.2519 8.7958 4.8576 C 0 0 0 0 0 0 4.3469 6.7664 3.4349 C 0 0 0 0 0 0 5.0346 5.6039 3.0148 C 0 0 0 0 0 0 4.3885 4.6161 2.2497 C 0 0 0 0 0 0 3.0362 4.7565 1.8770 C 0 0 0 0 0 0 2.3476 5.9215 2.2819 C 0 0 0 0 0 0 2.9926 6.9090 3.0516 C 0 0 0 0 0 0 2.4202 3.6654 1.0948 C 0 0 0 0 0 0 1.1226 3.2515 1.0635 C 0 0 0 0 0 0 0.6727 2.1395 0.2045 C 0 0 0 0 0 0 -0.3895 1.5332 0.3544 O 0 0 0 0 0 0 1.5605 1.7983 -0.7413 N 0 0 0 0 0 0 1.5564 0.6515 -1.4769 N 0 0 0 0 0 0 2.7049 0.1443 -1.7799 C 0 0 0 0 0 0 3.9724 0.6300 -1.2089 C 0 0 0 0 0 0 4.9300 1.2603 -2.0197 C 0 0 0 0 0 0 6.0567 1.8827 -1.4448 C 0 0 0 0 0 0 6.2190 1.8747 -0.0304 C 0 0 0 0 0 0 5.2955 1.1597 0.7850 C 0 0 0 0 0 0 4.1845 0.5507 0.1803 C 0 0 0 0 0 0 5.3377 1.0614 2.1603 O 0 0 0 0 0 0 6.6118 0.9697 2.7817 C 0 0 0 0 0 0 6.9941 2.5653 -2.3551 N 0 3 0 0 0 0 6.5447 3.4930 -3.0278 O 0 0 0 0 0 0 8.1102 2.0785 -2.5235 O 0 5 0 0 0 0 0.1802 3.8216 1.9253 N 0 0 0 0 0 0 -0.9792 4.3940 1.5646 C 0 0 0 0 0 0 -1.3498 4.5477 0.4013 O 0 0 0 0 0 0 -1.8365 4.8540 2.7095 C 0 0 0 0 0 0 -1.2619 5.3873 3.8887 C 0 0 0 0 0 0 -2.0844 5.8280 4.9444 C 0 0 0 0 0 0 -3.4853 5.7485 4.8280 C 0 0 0 0 0 0 -4.0647 5.2343 3.6524 C 0 0 0 0 0 0 -3.2426 4.7942 2.5964 C 0 0 0 0 0 0 6.9143 7.6077 3.3674 H 0 0 0 0 0 0 6.7689 8.7260 4.7109 H 0 0 0 0 0 0 6.7563 6.9871 5.0147 H 0 0 0 0 0 0 3.3672 8.4081 5.3641 H 0 0 0 0 0 0 4.8673 9.2817 5.6154 H 0 0 0 0 0 0 3.9357 9.5550 4.1412 H 0 0 0 0 0 0 6.0711 5.4351 3.2647 H 0 0 0 0 0 0 4.9596 3.7471 1.9432 H 0 0 0 0 0 0 1.3290 6.0967 1.9769 H 0 0 0 0 0 0 2.4309 7.7893 3.3203 H 0 0 0 0 0 0 3.1573 3.1782 0.4727 H 0 0 0 0 0 0 2.4330 2.3056 -0.7580 H 0 0 0 0 0 0 2.7457 -0.6903 -2.4802 H 0 0 0 0 0 0 4.7878 1.3264 -3.0879 H 0 0 0 0 0 0 3.4562 0.0614 0.8104 H 0 0 0 0 0 0 7.0002 1.9603 3.0188 H 0 0 0 0 0 0 6.5161 0.4247 3.7197 H 0 0 0 0 0 0 7.3369 0.4387 2.1627 H 0 0 0 0 0 0 0.4035 3.7968 2.9050 H 0 0 0 0 0 0 -0.1896 5.4740 3.9919 H 0 0 0 0 0 0 -1.6393 6.2319 5.8423 H 0 0 0 0 0 0 -4.1156 6.0874 5.6372 H 0 0 0 0 0 0 -5.1392 5.1782 3.5565 H 0 0 0 0 0 0 -3.6888 4.4034 1.6917 H 0 0 0 0 0 0 7.2189 2.6156 0.5359 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 61 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M CHG 3 25 1 27 -1 61 -1 M END > ZINC03970813 > 36.7606 > 7.08116e-05 > 1 $$$$ ZINC03970814 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -8.0418 0.4935 -0.4441 C 0 0 0 0 0 0 -6.7166 0.9627 -0.0464 N 0 0 0 0 0 0 -6.6583 2.3808 0.3001 C 0 0 0 0 0 0 -5.6314 0.1461 0.0047 C 0 0 0 0 0 0 -5.6472 -1.1268 -0.6128 C 0 0 0 0 0 0 -4.5203 -1.9700 -0.5640 C 0 0 0 0 0 0 -3.3471 -1.5653 0.1012 C 0 0 0 0 0 0 -3.3266 -0.3004 0.7274 C 0 0 0 0 0 0 -4.4524 0.5434 0.6784 C 0 0 0 0 0 0 -2.1812 -2.4686 0.0958 C 0 0 0 0 0 0 -0.8774 -2.1418 -0.0760 C 0 0 0 0 0 0 0.0957 -3.2501 -0.0369 C 0 0 0 0 0 0 -0.2128 -4.4244 -0.2431 O 0 0 0 0 0 0 1.3595 -2.8919 0.2239 N 0 0 0 0 0 0 2.4313 -3.7201 0.2028 N 0 0 0 0 0 0 3.5567 -3.2014 0.5468 C 0 0 0 0 0 0 4.8175 -3.9578 0.5521 C 0 0 0 0 0 0 4.8750 -5.3104 0.1608 C 0 0 0 0 0 0 6.0964 -6.0114 0.1648 C 0 0 0 0 0 0 7.2847 -5.3432 0.5638 C 0 0 0 0 0 0 7.2426 -3.9864 0.9644 C 0 0 0 0 0 0 6.0006 -3.3063 0.9536 C 0 0 0 0 0 0 8.4288 -3.3872 1.3436 O 0 0 0 0 0 0 8.4015 -2.0528 1.8147 C 0 0 0 0 0 0 6.0793 -7.4211 -0.2586 N 0 3 0 0 0 0 6.0082 -7.6510 -1.4658 O 0 0 0 0 0 0 5.9655 -8.2853 0.6095 O 0 5 0 0 0 0 -0.5551 -0.8041 -0.3848 N 0 0 0 0 0 0 0.3862 0.0031 0.1288 C 0 0 0 0 0 0 1.1901 -0.3275 0.9986 O 0 0 0 0 0 0 0.3278 1.4205 -0.3623 C 0 0 0 0 0 0 -0.0304 1.7179 -1.6992 C 0 0 0 0 0 0 -0.0726 3.0542 -2.1438 C 0 0 0 0 0 0 0.2515 4.1021 -1.2613 C 0 0 0 0 0 0 0.6257 3.8137 0.0647 C 0 0 0 0 0 0 0.6682 2.4779 0.5100 C 0 0 0 0 0 0 -8.2688 -0.4662 0.0224 H 0 0 0 0 0 0 -8.8292 1.1863 -0.1450 H 0 0 0 0 0 0 -8.0940 0.3713 -1.5267 H 0 0 0 0 0 0 -5.7700 2.8482 -0.1273 H 0 0 0 0 0 0 -7.5204 2.9311 -0.0786 H 0 0 0 0 0 0 -6.6271 2.5074 1.3830 H 0 0 0 0 0 0 -6.5180 -1.4756 -1.1456 H 0 0 0 0 0 0 -4.5584 -2.9329 -1.0529 H 0 0 0 0 0 0 -2.4543 0.0274 1.2730 H 0 0 0 0 0 0 -4.3946 1.4953 1.1830 H 0 0 0 0 0 0 -2.4320 -3.5068 0.2781 H 0 0 0 0 0 0 1.5405 -1.9303 0.5045 H 0 0 0 0 0 0 3.6021 -2.1537 0.8502 H 0 0 0 0 0 0 3.9832 -5.8330 -0.1510 H 0 0 0 0 0 0 5.9418 -2.2720 1.2490 H 0 0 0 0 0 0 8.0636 -1.3654 1.0386 H 0 0 0 0 0 0 7.7648 -1.9551 2.6946 H 0 0 0 0 0 0 9.4102 -1.7573 2.1018 H 0 0 0 0 0 0 -1.2322 -0.3375 -0.9666 H 0 0 0 0 0 0 -0.2616 0.9283 -2.4000 H 0 0 0 0 0 0 -0.3452 3.2755 -3.1658 H 0 0 0 0 0 0 0.2238 5.1264 -1.6042 H 0 0 0 0 0 0 0.8866 4.6157 0.7403 H 0 0 0 0 0 0 0.9645 2.2624 1.5277 H 0 0 0 0 0 0 8.4890 -5.9940 0.5612 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 61 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M CHG 3 25 1 27 -1 61 -1 M END > ZINC03970814 > 41.3496 > 0.00010045 > 1 $$$$ ZINC03971602 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 3.0765 -10.0583 2.0601 C 0 0 0 0 0 0 2.4313 -9.6158 0.7861 C 0 0 0 0 0 0 2.9573 -8.9455 -0.2884 C 0 0 0 0 0 0 1.9199 -8.7729 -1.2696 C 0 0 0 0 0 0 1.8325 -8.2084 -2.5655 C 0 0 0 0 0 0 0.6082 -8.1705 -3.2637 C 0 0 0 0 0 0 -0.5567 -8.7078 -2.6831 C 0 0 0 0 0 0 -0.4963 -9.2923 -1.4041 C 0 0 0 0 0 0 0.7285 -9.3259 -0.7150 C 0 0 0 0 0 0 1.0850 -9.8292 0.5238 N 0 0 0 0 0 0 0.4605 -10.2964 1.1647 H 0 0 0 0 0 0 4.3535 -8.4910 -0.4171 C 0 0 0 0 0 0 4.7052 -7.2751 -0.6586 N 0 0 0 0 0 0 3.7453 -6.3142 -0.6673 N 0 0 0 0 0 0 3.9433 -5.0229 -0.9747 C 0 0 0 0 0 0 5.0450 -4.5739 -1.2894 O 0 0 0 0 0 0 2.7232 -4.2087 -0.9094 C 0 0 0 0 0 0 1.5112 -4.7302 -1.2287 C 0 0 0 0 0 0 0.1919 -4.0726 -1.1945 C 0 0 0 0 0 0 -0.1554 -3.0877 -0.2445 C 0 0 0 0 0 0 -1.4221 -2.4739 -0.2763 C 0 0 0 0 0 0 -2.3782 -2.8259 -1.2576 C 0 0 0 0 0 0 -2.0256 -3.8176 -2.2028 C 0 0 0 0 0 0 -0.7589 -4.4312 -2.1703 C 0 0 0 0 0 0 -3.5994 -2.2311 -1.2894 N 0 0 0 0 0 0 -4.7187 -2.7591 -2.0663 C 0 0 0 0 0 0 -3.9064 -1.0098 -0.5482 C 0 0 0 0 0 0 2.8652 -2.8546 -0.5867 N 0 0 0 0 0 0 3.4824 -2.3755 0.5054 C 0 0 0 0 0 0 3.8523 -3.0738 1.4481 O 0 0 0 0 0 0 3.5645 -0.8774 0.5792 C 0 0 0 0 0 0 3.4493 -0.2293 1.8275 C 0 0 0 0 0 0 3.5364 1.1745 1.9157 C 0 0 0 0 0 0 3.7521 1.9577 0.7583 C 0 0 0 0 0 0 3.8853 1.3034 -0.4886 C 0 0 0 0 0 0 3.7977 -0.1006 -0.5789 C 0 0 0 0 0 0 3.8421 3.4298 0.8504 N 0 3 0 0 0 0 3.7199 3.9503 1.9548 O 0 0 0 0 0 0 4.0286 4.0642 -0.1834 O 0 5 0 0 0 0 3.5719 -9.2215 2.5542 H 0 0 0 0 0 0 2.3480 -10.4716 2.7579 H 0 0 0 0 0 0 3.8278 -10.8248 1.8675 H 0 0 0 0 0 0 2.7229 -7.7978 -3.0211 H 0 0 0 0 0 0 0.5645 -7.7342 -4.2525 H 0 0 0 0 0 0 -1.4934 -8.6803 -3.2231 H 0 0 0 0 0 0 -1.3861 -9.7135 -0.9608 H 0 0 0 0 0 0 5.1369 -9.2391 -0.2919 H 0 0 0 0 0 0 2.8260 -6.6221 -0.3892 H 0 0 0 0 0 0 1.4519 -5.7630 -1.5375 H 0 0 0 0 0 0 0.5312 -2.8098 0.5403 H 0 0 0 0 0 0 -1.6487 -1.7386 0.4801 H 0 0 0 0 0 0 -2.7153 -4.1176 -2.9763 H 0 0 0 0 0 0 -0.5196 -5.1820 -2.9097 H 0 0 0 0 0 0 -4.7917 -3.8418 -1.9546 H 0 0 0 0 0 0 -5.6739 -2.3418 -1.7453 H 0 0 0 0 0 0 -4.5903 -2.5294 -3.1248 H 0 0 0 0 0 0 -3.0935 -0.2877 -0.6359 H 0 0 0 0 0 0 -4.8072 -0.5198 -0.9200 H 0 0 0 0 0 0 -4.0571 -1.2328 0.5088 H 0 0 0 0 0 0 2.4500 -2.1913 -1.2185 H 0 0 0 0 0 0 3.2948 -0.8144 2.7243 H 0 0 0 0 0 0 3.4422 1.6512 2.8812 H 0 0 0 0 0 0 4.0651 1.8820 -1.3837 H 0 0 0 0 0 0 3.9294 -0.5738 -1.5421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 48 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 49 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 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC03971602 > 24.202 > 9.72853e-05 > 1 $$$$ ZINC03971670 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 12.3589 -0.8172 2.1898 C 0 0 0 0 0 0 10.8334 -1.0213 2.2805 C 0 0 0 0 0 0 10.1154 -0.1993 1.1955 C 0 0 0 0 0 0 10.4092 -2.5192 2.2950 C 0 0 1 0 0 0 9.3262 -2.5590 2.4325 H 0 0 0 0 0 0 10.7133 -3.3362 1.0298 C 0 0 0 0 0 0 11.7506 -4.0003 0.9705 O 0 0 0 0 0 0 9.8078 -3.2849 0.0417 N 0 0 0 0 0 0 9.9039 -3.9823 -1.1204 N 0 0 0 0 0 0 8.9903 -3.8678 -2.0230 C 0 0 0 0 0 0 7.8563 -2.9260 -1.9917 C 0 0 0 0 0 0 8.0461 -1.5516 -1.7429 C 0 0 0 0 0 0 6.9485 -0.6721 -1.7275 C 0 0 0 0 0 0 5.6339 -1.1478 -1.9678 C 0 0 0 0 0 0 5.4410 -2.5322 -2.2263 C 0 0 0 0 0 0 6.5562 -3.4008 -2.2467 C 0 0 0 0 0 0 4.1011 -3.0989 -2.4799 N 0 3 0 0 0 0 4.0248 -4.0233 -3.2840 O 0 0 0 0 0 0 3.1430 -2.6644 -1.8494 O 0 5 0 0 0 0 4.5348 -0.3154 -1.9920 O 0 0 0 0 0 0 4.6766 1.0439 -1.5977 C 0 0 0 0 0 0 3.3461 1.7750 -1.5772 C 0 0 0 0 0 0 2.1326 1.0615 -1.4654 C 0 0 0 0 0 0 0.9049 1.7511 -1.4311 C 0 0 0 0 0 0 0.8839 3.1573 -1.5025 C 0 0 0 0 0 0 2.0917 3.8740 -1.6063 C 0 0 0 0 0 0 3.3198 3.1844 -1.6409 C 0 0 0 0 0 0 11.0125 -3.2123 3.4236 N 0 0 0 0 0 0 10.5545 -3.2182 4.6767 C 0 0 0 0 0 0 9.5478 -2.6022 5.0206 O 0 0 0 0 0 0 11.3033 -4.0939 5.6379 C 0 0 0 0 0 0 12.7065 -4.2981 5.5033 C 0 0 0 0 0 0 13.4129 -5.1120 6.4190 C 0 0 0 0 0 0 12.6877 -5.7012 7.4657 C 0 0 0 0 0 0 11.3316 -5.4973 7.6103 C 0 0 0 0 0 0 10.6071 -4.6942 6.7162 C 0 0 0 0 0 0 10.8844 -6.1715 8.6997 O 0 0 0 0 0 0 12.0099 -6.8121 9.2433 C 0 0 0 0 0 0 13.1354 -6.5096 8.4591 O 0 0 0 0 0 0 12.7653 -1.2185 1.2606 H 0 0 0 0 0 0 12.6169 0.2413 2.2322 H 0 0 0 0 0 0 12.8791 -1.3053 3.0144 H 0 0 0 0 0 0 10.5169 -0.5969 3.2352 H 0 0 0 0 0 0 10.3197 0.8650 1.3186 H 0 0 0 0 0 0 10.4476 -0.4777 0.1954 H 0 0 0 0 0 0 9.0340 -0.3290 1.2482 H 0 0 0 0 0 0 8.9745 -2.7290 0.1578 H 0 0 0 0 0 0 9.0519 -4.5320 -2.8862 H 0 0 0 0 0 0 9.0420 -1.1612 -1.5860 H 0 0 0 0 0 0 7.1475 0.3729 -1.5445 H 0 0 0 0 0 0 6.3984 -4.4515 -2.4479 H 0 0 0 0 0 0 5.3432 1.5602 -2.2902 H 0 0 0 0 0 0 5.1087 1.1048 -0.5977 H 0 0 0 0 0 0 2.1373 -0.0183 -1.4070 H 0 0 0 0 0 0 -0.0203 1.1990 -1.3491 H 0 0 0 0 0 0 -0.0585 3.6854 -1.4759 H 0 0 0 0 0 0 2.0755 4.9531 -1.6583 H 0 0 0 0 0 0 4.2419 3.7417 -1.7178 H 0 0 0 0 0 0 11.7828 -3.8197 3.1781 H 0 0 0 0 0 0 13.2552 -3.8252 4.7015 H 0 0 0 0 0 0 14.4764 -5.2740 6.3236 H 0 0 0 0 0 0 9.5458 -4.5404 6.8499 H 0 0 0 0 0 0 11.8483 -7.8907 9.2511 H 0 0 0 0 0 0 12.1708 -6.4638 10.2641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC03971670 > 4_S_28_6_2_5 > 35.441 > 0.000100081 > 1 > 4_S_28_6_2_5 $$$$ ZINC03971837 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -3.8104 12.1031 -5.4744 C 0 0 0 0 0 0 -5.0882 11.9617 -4.6328 C 0 0 0 0 0 0 -4.8167 11.8794 -3.1156 C 0 0 1 0 0 0 -4.1690 12.7100 -2.8332 H 0 0 0 0 0 0 -6.1173 12.0389 -2.3067 C 0 0 0 0 0 0 -6.6269 11.1085 -1.6762 O 0 0 0 0 0 0 -6.6152 13.2822 -2.3781 O 0 0 0 0 0 0 -7.8060 13.5923 -1.6767 C 0 0 0 0 0 0 -8.1509 15.0666 -1.9016 C 0 0 0 0 0 0 -3.9452 10.3328 -2.6889 S 0 0 0 0 0 0 -3.6869 10.6651 -0.9769 C 0 0 0 0 0 0 -3.1964 11.8259 -0.5270 N 0 0 0 0 0 0 -3.1718 11.6423 0.8495 C 0 0 0 0 0 0 -3.6492 10.4211 1.1807 C 0 0 0 0 0 0 -3.9958 9.7757 -0.0021 N 0 0 0 0 0 0 -4.5665 8.4432 -0.1661 C 0 0 0 0 0 0 -3.4990 7.3316 -0.1353 C 0 0 1 0 0 0 -3.0621 7.2927 0.8640 H 0 0 0 0 0 0 -4.1020 5.9592 -0.4787 C 0 0 0 0 0 0 -3.2035 4.9455 -0.0548 O 0 0 0 0 0 0 -3.5299 3.6247 -0.2905 C 0 0 0 0 0 0 -4.7617 3.2146 -0.8618 C 0 0 0 0 0 0 -5.0371 1.8506 -1.0733 C 0 0 0 0 0 0 -4.0898 0.8742 -0.7183 C 0 0 0 0 0 0 -2.8611 1.2610 -0.1493 C 0 0 0 0 0 0 -2.5797 2.6354 0.0650 C 0 0 0 0 0 0 -1.3398 3.0030 0.6353 C 0 0 0 0 0 0 -0.3952 2.0198 0.9885 C 0 0 0 0 0 0 -0.6811 0.6585 0.7745 C 0 0 0 0 0 0 -1.9122 0.2796 0.2062 C 0 0 0 0 0 0 -2.4696 7.6400 -1.0608 O 0 0 0 0 0 0 -3.7390 9.9611 2.5638 C 0 0 0 0 0 0 -4.1734 8.8551 2.8767 O 0 0 0 0 0 0 -3.3070 10.8694 3.4586 N 0 0 0 0 0 0 -3.3455 10.6020 4.4274 H 0 0 0 0 0 0 -2.8213 12.1120 3.1989 C 0 0 0 0 0 0 -2.4695 12.8322 4.1310 O 0 0 0 0 0 0 -2.7501 12.5126 1.8902 N 0 0 0 0 0 0 -2.2360 13.8410 1.5547 C 0 0 0 0 0 0 -3.2439 12.9888 -5.1853 H 0 0 0 0 0 0 -3.1566 11.2379 -5.3601 H 0 0 0 0 0 0 -4.0509 12.1940 -6.5338 H 0 0 0 0 0 0 -5.6406 11.0774 -4.9536 H 0 0 0 0 0 0 -5.7341 12.8144 -4.8477 H 0 0 0 0 0 0 -8.6198 12.9563 -2.0283 H 0 0 0 0 0 0 -7.6712 13.3955 -0.6120 H 0 0 0 0 0 0 -9.0649 15.3360 -1.3723 H 0 0 0 0 0 0 -7.3520 15.7150 -1.5410 H 0 0 0 0 0 0 -8.3029 15.2766 -2.9605 H 0 0 0 0 0 0 -5.1273 8.4093 -1.1002 H 0 0 0 0 0 0 -5.3070 8.2796 0.6170 H 0 0 0 0 0 0 -4.3152 5.8855 -1.5465 H 0 0 0 0 0 0 -5.0419 5.8365 0.0622 H 0 0 0 0 0 0 -5.5192 3.9276 -1.1464 H 0 0 0 0 0 0 -5.9794 1.5519 -1.5087 H 0 0 0 0 0 0 -4.3104 -0.1703 -0.8841 H 0 0 0 0 0 0 -1.1050 4.0441 0.8039 H 0 0 0 0 0 0 0.5493 2.3132 1.4231 H 0 0 0 0 0 0 0.0441 -0.0950 1.0454 H 0 0 0 0 0 0 -2.1233 -0.7673 0.0447 H 0 0 0 0 0 0 -2.8035 7.5582 -1.9420 H 0 0 0 0 0 0 -2.8481 14.6148 2.0196 H 0 0 0 0 0 0 -1.2135 13.9553 1.9171 H 0 0 0 0 0 0 -2.2274 14.0261 0.4806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 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 45 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 9 49 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 38 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 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 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 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 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC03971837 > 3_S_10_5_2_4 > 17_S_31_19_16_18 > -30.7539 > 0.000101064 > 1 > 3_S_10_5_2_4 > 17_S_31_19_16_18 $$$$ ZINC03971837 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -4.8944 8.6421 -3.4790 C 0 0 0 0 0 0 -5.1870 10.1484 -3.5720 C 0 0 0 0 0 0 -4.9351 10.8988 -2.2456 C 0 0 1 0 0 0 -3.9385 10.6254 -1.8969 H 0 0 0 0 0 0 -4.9542 12.4319 -2.3719 C 0 0 0 0 0 0 -4.5235 13.1379 -1.4528 O 0 0 0 0 0 0 -5.5341 12.8865 -3.4906 O 0 0 0 0 0 0 -5.6342 14.2821 -3.7172 C 0 0 0 0 0 0 -6.3170 14.5215 -5.0658 C 0 0 0 0 0 0 -6.1184 10.3926 -0.9596 S 0 0 0 0 0 0 -5.2849 10.6746 0.5702 C 0 0 0 0 0 0 -4.1726 11.6821 2.1773 C 0 0 0 0 0 0 -4.3705 10.3997 2.5443 C 0 0 0 0 0 0 -5.0608 9.7664 1.5444 N 0 0 0 0 0 0 -5.4137 8.3391 1.4227 C 0 0 0 0 0 0 -4.2317 7.4989 0.8892 C 0 0 1 0 0 0 -3.5668 7.2479 1.7182 H 0 0 0 0 0 0 -4.6862 6.2099 0.1939 C 0 0 0 0 0 0 -3.5126 5.4561 -0.0702 O 0 0 0 0 0 0 -3.6279 4.2823 -0.7885 C 0 0 0 0 0 0 -4.8720 3.7389 -1.1995 C 0 0 0 0 0 0 -4.9244 2.5408 -1.9361 C 0 0 0 0 0 0 -3.7387 1.8655 -2.2733 C 0 0 0 0 0 0 -2.4941 2.3862 -1.8706 C 0 0 0 0 0 0 -2.4364 3.5932 -1.1262 C 0 0 0 0 0 0 -1.1762 4.0956 -0.7284 C 0 0 0 0 0 0 0.0069 3.4104 -1.0673 C 0 0 0 0 0 0 -0.0582 2.2154 -1.8076 C 0 0 0 0 0 0 -1.3068 1.7039 -2.2083 C 0 0 0 0 0 0 -3.4941 8.2504 -0.0615 O 0 0 0 0 0 0 -3.7974 9.9003 3.8276 C 0 0 0 0 0 0 -3.9297 8.7382 4.1959 O 0 0 0 0 0 0 -3.1291 10.8360 4.5267 N 0 0 0 0 0 0 -2.7289 10.5394 5.4033 H 0 0 0 0 0 0 -2.9218 12.1320 4.1863 C 0 0 0 0 0 0 -2.2863 12.8649 4.9326 O 0 0 0 0 0 0 -3.4388 12.5758 2.9998 N 0 0 0 0 0 0 -3.2228 13.9667 2.5879 C 0 0 0 0 0 0 -3.8637 8.4549 -3.1767 H 0 0 0 0 0 0 -5.5481 8.1476 -2.7602 H 0 0 0 0 0 0 -5.0475 8.1580 -4.4442 H 0 0 0 0 0 0 -6.2187 10.2971 -3.8954 H 0 0 0 0 0 0 -4.5595 10.5708 -4.3588 H 0 0 0 0 0 0 -6.2098 14.7489 -2.9165 H 0 0 0 0 0 0 -4.6401 14.7319 -3.7144 H 0 0 0 0 0 0 -6.4095 15.5883 -5.2708 H 0 0 0 0 0 0 -5.7466 14.0748 -5.8808 H 0 0 0 0 0 0 -7.3188 14.0913 -5.0824 H 0 0 0 0 0 0 -6.2763 8.2499 0.7611 H 0 0 0 0 0 0 -5.7456 7.9681 2.3936 H 0 0 0 0 0 0 -5.2309 6.4409 -0.7238 H 0 0 0 0 0 0 -5.3462 5.6432 0.8531 H 0 0 0 0 0 0 -5.8091 4.2174 -0.9620 H 0 0 0 0 0 0 -5.8779 2.1359 -2.2434 H 0 0 0 0 0 0 -3.7894 0.9458 -2.8389 H 0 0 0 0 0 0 -1.1060 5.0080 -0.1561 H 0 0 0 0 0 0 0.9659 3.7997 -0.7575 H 0 0 0 0 0 0 0.8491 1.6886 -2.0668 H 0 0 0 0 0 0 -1.3473 0.7844 -2.7745 H 0 0 0 0 0 0 -2.9308 7.6242 -0.5053 H 0 0 0 0 0 0 -3.6348 14.6543 3.3295 H 0 0 0 0 0 0 -2.1550 14.1787 2.5020 H 0 0 0 0 0 0 -3.6818 14.2063 1.6291 H 0 0 0 0 0 0 -4.7438 11.8462 0.9465 N 0 3 0 0 0 0 -4.7100 12.6639 0.3390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 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 44 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 64 2 0 0 0 12 37 1 0 0 0 12 13 2 0 0 0 12 64 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 51 1 0 0 0 18 52 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 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 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03971837 > 3_S_10_5_2_4 > 16_S_30_18_15_17 > -31.7169 > 8.39899e-05 > 1 > 3_S_10_5_2_4 > 16_S_30_18_15_17 $$$$ ZINC03971840 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -1.9276 11.4042 5.7563 C 0 0 0 0 0 0 -3.4020 11.1019 5.4463 C 0 0 0 0 0 0 -3.7748 11.3237 3.9649 C 0 0 2 0 0 0 -3.4355 12.3161 3.6663 H 0 0 0 0 0 0 -5.3016 11.3009 3.7640 C 0 0 0 0 0 0 -5.8801 10.3955 3.1570 O 0 0 0 0 0 0 -5.9069 12.3603 4.3212 O 0 0 0 0 0 0 -7.3133 12.4894 4.2148 C 0 0 0 0 0 0 -7.7526 13.7792 4.9123 C 0 0 0 0 0 0 -2.9350 10.1096 2.8903 S 0 0 0 0 0 0 -3.4645 10.7500 1.3381 C 0 0 0 0 0 0 -3.3928 12.0471 1.0186 N 0 0 0 0 0 0 -3.9040 12.0790 -0.2728 C 0 0 0 0 0 0 -4.2680 10.8408 -0.6768 C 0 0 0 0 0 0 -4.0011 9.9665 0.3733 N 0 0 0 0 0 0 -4.2422 8.5293 0.4391 C 0 0 0 0 0 0 -3.0344 7.6981 -0.0357 C 0 0 1 0 0 0 -2.1962 7.8752 0.6407 H 0 0 0 0 0 0 -3.3601 6.1948 -0.0605 C 0 0 0 0 0 0 -2.1437 5.4628 -0.0507 O 0 0 0 0 0 0 -2.1953 4.0833 -0.0805 C 0 0 0 0 0 0 -3.4073 3.3465 -0.0709 C 0 0 0 0 0 0 -3.3933 1.9393 -0.0977 C 0 0 0 0 0 0 -2.1716 1.2445 -0.1339 C 0 0 0 0 0 0 -0.9574 1.9577 -0.1443 C 0 0 0 0 0 0 -0.9677 3.3767 -0.1182 C 0 0 0 0 0 0 0.2618 4.0738 -0.1316 C 0 0 0 0 0 0 1.4821 3.3716 -0.1687 C 0 0 0 0 0 0 1.4852 1.9644 -0.1930 C 0 0 0 0 0 0 0.2672 1.2585 -0.1811 C 0 0 0 0 0 0 -2.6623 8.1167 -1.3383 O 0 0 0 0 0 0 -4.8162 10.5770 -2.0055 C 0 0 0 0 0 0 -5.1239 9.4505 -2.3951 O 0 0 0 0 0 0 -4.9464 11.6845 -2.7596 N 0 0 0 0 0 0 -5.3211 11.5612 -3.6847 H 0 0 0 0 0 0 -4.6151 12.9569 -2.4145 C 0 0 0 0 0 0 -4.7993 13.8694 -3.2173 O 0 0 0 0 0 0 -4.0871 13.1672 -1.1674 N 0 0 0 0 0 0 -3.7082 14.5169 -0.7475 C 0 0 0 0 0 0 -1.2580 10.7437 5.2044 H 0 0 0 0 0 0 -1.6721 12.4315 5.4950 H 0 0 0 0 0 0 -1.7182 11.2695 6.8176 H 0 0 0 0 0 0 -4.0210 11.7353 6.0834 H 0 0 0 0 0 0 -3.6310 10.0739 5.7305 H 0 0 0 0 0 0 -7.6052 12.5116 3.1637 H 0 0 0 0 0 0 -7.8005 11.6276 4.6734 H 0 0 0 0 0 0 -7.4805 13.7663 5.9679 H 0 0 0 0 0 0 -7.2845 14.6509 4.4545 H 0 0 0 0 0 0 -8.8331 13.9067 4.8467 H 0 0 0 0 0 0 -5.1319 8.2913 -0.1427 H 0 0 0 0 0 0 -4.4971 8.2642 1.4661 H 0 0 0 0 0 0 -3.9736 5.9447 -0.9279 H 0 0 0 0 0 0 -3.9240 5.9349 0.8370 H 0 0 0 0 0 0 -4.3677 3.8364 -0.0418 H 0 0 0 0 0 0 -4.3237 1.3906 -0.0900 H 0 0 0 0 0 0 -2.1710 0.1644 -0.1541 H 0 0 0 0 0 0 0.2756 5.1541 -0.1159 H 0 0 0 0 0 0 2.4154 3.9157 -0.1795 H 0 0 0 0 0 0 2.4217 1.4266 -0.2219 H 0 0 0 0 0 0 0.2785 0.1786 -0.2009 H 0 0 0 0 0 0 -3.4084 8.0207 -1.9169 H 0 0 0 0 0 0 -2.9564 14.9279 -1.4226 H 0 0 0 0 0 0 -4.5754 15.1782 -0.7639 H 0 0 0 0 0 0 -3.2934 14.5394 0.2603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 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 45 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 9 49 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 38 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 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 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 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 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC03971840 > 3_R_10_5_2_4 > 17_S_31_19_16_18 > -31.8875 > 6.75386e-05 > 1 > 3_R_10_5_2_4 > 17_S_31_19_16_18 $$$$ ZINC03971840 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -2.5765 9.1792 4.7969 C 0 0 0 0 0 0 -3.5378 10.3640 4.9803 C 0 0 0 0 0 0 -4.0066 10.9795 3.6445 C 0 0 2 0 0 0 -3.1213 11.1557 3.0329 H 0 0 0 0 0 0 -4.7059 12.3367 3.8096 C 0 0 0 0 0 0 -4.6960 13.1524 2.8817 O 0 0 0 0 0 0 -5.3758 12.4714 4.9641 O 0 0 0 0 0 0 -6.0836 13.6673 5.2615 C 0 0 0 0 0 0 -5.1669 14.6789 5.9602 C 0 0 0 0 0 0 -5.0924 9.8401 2.7264 S 0 0 0 0 0 0 -5.1354 10.3912 1.0468 C 0 0 0 0 0 0 -5.0899 11.6852 -0.7325 C 0 0 0 0 0 0 -5.2127 10.4085 -1.1474 C 0 0 0 0 0 0 -5.2392 9.5988 -0.0394 N 0 0 0 0 0 0 -5.2438 8.1254 0.0239 C 0 0 0 0 0 0 -3.8166 7.5601 0.1906 C 0 0 1 0 0 0 -3.5129 7.6487 1.2355 H 0 0 0 0 0 0 -3.7028 6.0939 -0.2441 C 0 0 0 0 0 0 -2.4281 5.6429 0.1880 O 0 0 0 0 0 0 -2.0620 4.3376 -0.0752 C 0 0 0 0 0 0 -2.8845 3.4245 -0.7836 C 0 0 0 0 0 0 -2.4532 2.1066 -1.0242 C 0 0 0 0 0 0 -1.1963 1.6784 -0.5630 C 0 0 0 0 0 0 -0.3656 2.5694 0.1430 C 0 0 0 0 0 0 -0.7966 3.8991 0.3887 C 0 0 0 0 0 0 0.0526 4.7761 1.1019 C 0 0 0 0 0 0 1.3101 4.3384 1.5615 C 0 0 0 0 0 0 1.7312 3.0189 1.3128 C 0 0 0 0 0 0 0.8946 2.1357 0.6049 C 0 0 0 0 0 0 -2.9168 8.3173 -0.6021 O 0 0 0 0 0 0 -5.2301 10.1063 -2.6112 C 0 0 0 0 0 0 -5.3670 8.9718 -3.0563 O 0 0 0 0 0 0 -5.1054 11.1951 -3.3922 N 0 0 0 0 0 0 -5.1036 11.0303 -4.3866 H 0 0 0 0 0 0 -4.9831 12.4866 -3.0005 C 0 0 0 0 0 0 -4.8761 13.3722 -3.8388 O 0 0 0 0 0 0 -4.9875 12.7545 -1.6591 N 0 0 0 0 0 0 -4.8578 14.1393 -1.1937 C 0 0 0 0 0 0 -3.0503 8.3531 4.2657 H 0 0 0 0 0 0 -1.6851 9.4702 4.2405 H 0 0 0 0 0 0 -2.2485 8.7960 5.7641 H 0 0 0 0 0 0 -3.0366 11.1255 5.5807 H 0 0 0 0 0 0 -4.4001 10.0396 5.5655 H 0 0 0 0 0 0 -6.5235 14.1008 4.3620 H 0 0 0 0 0 0 -6.9138 13.4146 5.9216 H 0 0 0 0 0 0 -4.7509 14.2629 6.8784 H 0 0 0 0 0 0 -4.3374 14.9773 5.3188 H 0 0 0 0 0 0 -5.7193 15.5804 6.2268 H 0 0 0 0 0 0 -5.7023 7.7433 -0.8879 H 0 0 0 0 0 0 -5.8896 7.8002 0.8414 H 0 0 0 0 0 0 -3.8194 5.9998 -1.3256 H 0 0 0 0 0 0 -4.4831 5.5031 0.2392 H 0 0 0 0 0 0 -3.8562 3.7053 -1.1584 H 0 0 0 0 0 0 -3.0881 1.4199 -1.5653 H 0 0 0 0 0 0 -0.8740 0.6645 -0.7529 H 0 0 0 0 0 0 -0.2540 5.7908 1.3045 H 0 0 0 0 0 0 1.9528 5.0145 2.1065 H 0 0 0 0 0 0 2.6957 2.6824 1.6655 H 0 0 0 0 0 0 1.2257 1.1240 0.4195 H 0 0 0 0 0 0 -2.1196 7.8006 -0.6615 H 0 0 0 0 0 0 -3.8894 14.5502 -1.4863 H 0 0 0 0 0 0 -5.6297 14.7697 -1.6404 H 0 0 0 0 0 0 -4.9454 14.2382 -0.1120 H 0 0 0 0 0 0 -5.0536 11.6689 0.6337 N 0 3 0 0 0 0 -4.9534 12.4637 1.2664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 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 44 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 64 2 0 0 0 12 37 1 0 0 0 12 13 2 0 0 0 12 64 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 51 1 0 0 0 18 52 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 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 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03971840 > 3_R_10_5_2_4 > 16_S_30_18_15_17 > -31.7004 > 4.70352e-05 > 1 > 3_R_10_5_2_4 > 16_S_30_18_15_17 $$$$ ZINC03971843 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.1064 -5.7066 5.9644 C 0 0 0 0 0 0 -1.3396 -5.7620 5.4472 C 0 0 0 0 0 0 -1.4374 -5.9982 3.9249 C 0 0 1 0 0 0 -0.8227 -6.8613 3.6672 H 0 0 0 0 0 0 -2.8786 -6.3424 3.5048 C 0 0 0 0 0 0 -3.5760 -5.5794 2.8307 O 0 0 0 0 0 0 -3.2702 -7.5433 3.9560 O 0 0 0 0 0 0 -4.5711 -8.0093 3.6451 C 0 0 0 0 0 0 -4.7653 -9.3991 4.2566 C 0 0 0 0 0 0 -0.7886 -4.5652 2.9977 S 0 0 0 0 0 0 -0.9220 -5.2419 1.3778 C 0 0 0 0 0 0 -0.4846 -6.4648 1.0570 N 0 0 0 0 0 0 -0.7887 -6.5602 -0.2951 C 0 0 0 0 0 0 -1.3918 -5.4319 -0.7334 C 0 0 0 0 0 0 -1.4994 -4.5696 0.3545 N 0 0 0 0 0 0 -2.0993 -3.2408 0.4012 C 0 0 0 0 0 0 -1.0845 -2.1163 0.1165 C 0 0 2 0 0 0 -0.3301 -2.1137 0.9054 H 0 0 0 0 0 0 -1.7695 -0.7399 0.0621 C 0 0 0 0 0 0 -0.7884 0.2674 0.2572 O 0 0 0 0 0 0 -1.1791 1.5916 0.2368 C 0 0 0 0 0 0 -2.5263 2.0063 0.0785 C 0 0 0 0 0 0 -2.8615 3.3734 0.0709 C 0 0 0 0 0 0 -1.8597 4.3482 0.2215 C 0 0 0 0 0 0 -0.5162 3.9570 0.3796 C 0 0 0 0 0 0 -0.1744 2.5796 0.3869 C 0 0 0 0 0 0 1.1801 2.2078 0.5445 C 0 0 0 0 0 0 2.1788 3.1896 0.6941 C 0 0 0 0 0 0 1.8328 4.5537 0.6874 C 0 0 0 0 0 0 0.4873 4.9369 0.5301 C 0 0 0 0 0 0 -0.4437 -2.3682 -1.1230 O 0 0 0 0 0 0 -1.8002 -5.2483 -2.1244 C 0 0 0 0 0 0 -2.3233 -4.2149 -2.5415 O 0 0 0 0 0 0 -1.5439 -6.3167 -2.9022 N 0 0 0 0 0 0 -1.8064 -6.2457 -3.8704 H 0 0 0 0 0 0 -0.9554 -7.4834 -2.5274 C 0 0 0 0 0 0 -0.7930 -8.3740 -3.3590 O 0 0 0 0 0 0 -0.5685 -7.6163 -1.2194 N 0 0 0 0 0 0 0.0746 -8.8496 -0.7646 C 0 0 0 0 0 0 0.6586 -4.8762 5.5232 H 0 0 0 0 0 0 0.1271 -5.5750 7.0464 H 0 0 0 0 0 0 0.6443 -6.6258 5.7310 H 0 0 0 0 0 0 -1.8555 -4.8367 5.7070 H 0 0 0 0 0 0 -1.8619 -6.5578 5.9804 H 0 0 0 0 0 0 -5.3168 -7.3165 4.0380 H 0 0 0 0 0 0 -4.7005 -8.0529 2.5626 H 0 0 0 0 0 0 -4.0354 -10.1061 3.8617 H 0 0 0 0 0 0 -4.6531 -9.3695 5.3406 H 0 0 0 0 0 0 -5.7598 -9.7853 4.0335 H 0 0 0 0 0 0 -2.5515 -3.0956 1.3832 H 0 0 0 0 0 0 -2.9314 -3.2016 -0.3009 H 0 0 0 0 0 0 -2.4987 -0.6698 0.8711 H 0 0 0 0 0 0 -2.3004 -0.6075 -0.8822 H 0 0 0 0 0 0 -3.3279 1.2944 -0.0386 H 0 0 0 0 0 0 -3.8914 3.6753 -0.0506 H 0 0 0 0 0 0 -2.1267 5.3950 0.2145 H 0 0 0 0 0 0 1.4617 1.1646 0.5491 H 0 0 0 0 0 0 3.2108 2.8929 0.8129 H 0 0 0 0 0 0 2.5995 5.3061 0.8018 H 0 0 0 0 0 0 0.2305 5.9861 0.5250 H 0 0 0 0 0 0 -1.1030 -2.4314 -1.8026 H 0 0 0 0 0 0 -0.5886 -9.7024 -0.9144 H 0 0 0 0 0 0 0.9909 -9.0305 -1.3280 H 0 0 0 0 0 0 0.3389 -8.8172 0.2924 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 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 45 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 9 49 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 38 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 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 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 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 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC03971843 > 3_S_10_5_2_4 > 17_R_31_19_16_18 > -31.8875 > 7.98901e-05 > 1 > 3_S_10_5_2_4 > 17_R_31_19_16_18 $$$$ ZINC03971843 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -0.6757 -3.7645 4.8775 C 0 0 0 0 0 0 -1.2727 -5.1803 4.9011 C 0 0 0 0 0 0 -1.4174 -5.8032 3.4960 C 0 0 1 0 0 0 -0.4641 -5.6823 2.9806 H 0 0 0 0 0 0 -1.7167 -7.3093 3.5231 C 0 0 0 0 0 0 -1.3946 -8.0211 2.5660 O 0 0 0 0 0 0 -2.4229 -7.7083 4.5876 O 0 0 0 0 0 0 -2.7796 -9.0732 4.7273 C 0 0 0 0 0 0 -3.5545 -9.2557 6.0344 C 0 0 0 0 0 0 -2.6886 -4.9458 2.5116 S 0 0 0 0 0 0 -2.4097 -5.3597 0.8154 C 0 0 0 0 0 0 -1.8285 -6.4544 -1.0028 C 0 0 0 0 0 0 -2.2621 -5.2324 -1.3716 C 0 0 0 0 0 0 -2.6234 -4.5464 -0.2389 N 0 0 0 0 0 0 -3.0463 -3.1394 -0.1104 C 0 0 0 0 0 0 -1.8582 -2.2201 0.2465 C 0 0 2 0 0 0 -1.6473 -2.3009 1.3146 H 0 0 0 0 0 0 -2.1165 -0.7501 -0.1056 C 0 0 0 0 0 0 -1.0685 -0.0021 0.4919 O 0 0 0 0 0 0 -1.0581 1.3696 0.3326 C 0 0 0 0 0 0 -2.0283 2.0741 -0.4253 C 0 0 0 0 0 0 -1.9614 3.4740 -0.5541 C 0 0 0 0 0 0 -0.9274 4.1932 0.0699 C 0 0 0 0 0 0 0.0447 3.5123 0.8273 C 0 0 0 0 0 0 -0.0191 2.1008 0.9607 C 0 0 0 0 0 0 0.9661 1.4378 1.7281 C 0 0 0 0 0 0 1.9982 2.1663 2.3510 C 0 0 0 0 0 0 2.0557 3.5655 2.2130 C 0 0 0 0 0 0 1.0803 4.2375 1.4526 C 0 0 0 0 0 0 -0.7084 -2.6407 -0.4692 O 0 0 0 0 0 0 -2.2187 -4.8371 -2.8124 C 0 0 0 0 0 0 -2.6228 -3.7530 -3.2190 O 0 0 0 0 0 0 -1.7178 -5.7884 -3.6218 N 0 0 0 0 0 0 -1.6639 -5.5551 -4.6010 H 0 0 0 0 0 0 -1.2782 -7.0230 -3.2769 C 0 0 0 0 0 0 -0.8454 -7.7800 -4.1361 O 0 0 0 0 0 0 -1.3399 -7.3820 -1.9584 N 0 0 0 0 0 0 -0.8742 -8.7096 -1.5438 C 0 0 0 0 0 0 -1.3124 -3.0666 4.3330 H 0 0 0 0 0 0 -0.5636 -3.3768 5.8909 H 0 0 0 0 0 0 0.3102 -3.7542 4.4120 H 0 0 0 0 0 0 -2.2433 -5.1527 5.3995 H 0 0 0 0 0 0 -0.6348 -5.8135 5.5205 H 0 0 0 0 0 0 -3.3917 -9.3871 3.8806 H 0 0 0 0 0 0 -1.8820 -9.6937 4.7334 H 0 0 0 0 0 0 -2.9513 -8.9619 6.8940 H 0 0 0 0 0 0 -4.4638 -8.6540 6.0415 H 0 0 0 0 0 0 -3.8439 -10.2977 6.1726 H 0 0 0 0 0 0 -3.8353 -3.0657 0.6402 H 0 0 0 0 0 0 -3.5005 -2.8294 -1.0513 H 0 0 0 0 0 0 -3.0750 -0.4331 0.3093 H 0 0 0 0 0 0 -2.1465 -0.6100 -1.1881 H 0 0 0 0 0 0 -2.8400 1.5678 -0.9236 H 0 0 0 0 0 0 -2.7059 4.0001 -1.1343 H 0 0 0 0 0 0 -0.8845 5.2680 -0.0352 H 0 0 0 0 0 0 0.9371 0.3655 1.8474 H 0 0 0 0 0 0 2.7468 1.6522 2.9364 H 0 0 0 0 0 0 2.8471 4.1250 2.6910 H 0 0 0 0 0 0 1.1318 5.3122 1.3530 H 0 0 0 0 0 0 -0.0857 -1.9230 -0.4122 H 0 0 0 0 0 0 -1.3910 -9.4915 -2.1044 H 0 0 0 0 0 0 0.1943 -8.8170 -1.7408 H 0 0 0 0 0 0 -1.0367 -8.9096 -0.4849 H 0 0 0 0 0 0 -1.9333 -6.5315 0.3578 N 0 3 0 0 0 0 -1.6773 -7.3137 0.9616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 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 44 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 64 2 0 0 0 12 37 1 0 0 0 12 13 2 0 0 0 12 64 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 51 1 0 0 0 18 52 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 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 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03971843 > 3_S_10_5_2_4 > 16_R_30_18_15_17 > -31.9117 > 5.5996e-05 > 1 > 3_S_10_5_2_4 > 16_R_30_18_15_17 $$$$ ZINC03971846 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -3.2040 -5.6315 5.9002 C 0 0 0 0 0 0 -1.8773 -5.2291 5.2374 C 0 0 0 0 0 0 -1.8127 -5.5752 3.7350 C 0 0 2 0 0 0 -2.0909 -6.6219 3.6089 H 0 0 0 0 0 0 -0.3796 -5.4280 3.1952 C 0 0 0 0 0 0 -0.0441 -4.5017 2.4553 O 0 0 0 0 0 0 0.4362 -6.3990 3.6316 O 0 0 0 0 0 0 1.7869 -6.4062 3.2048 C 0 0 0 0 0 0 2.4982 -7.6188 3.8102 C 0 0 0 0 0 0 -2.9949 -4.5646 2.7766 S 0 0 0 0 0 0 -2.7872 -5.3388 1.2066 C 0 0 0 0 0 0 -2.6311 -6.6591 1.0546 N 0 0 0 0 0 0 -2.5117 -6.8057 -0.3211 C 0 0 0 0 0 0 -2.6170 -5.6095 -0.9428 C 0 0 0 0 0 0 -2.7975 -4.6429 0.0441 N 0 0 0 0 0 0 -2.9463 -3.2004 -0.1202 C 0 0 0 0 0 0 -1.5945 -2.4565 -0.1220 C 0 0 2 0 0 0 -1.1030 -2.6113 0.8401 H 0 0 0 0 0 0 -1.7817 -0.9476 -0.3579 C 0 0 0 0 0 0 -0.6249 -0.2656 0.1022 O 0 0 0 0 0 0 -0.5741 1.1100 -0.0025 C 0 0 0 0 0 0 -1.6282 1.8926 -0.5392 C 0 0 0 0 0 0 -1.5162 3.2937 -0.6154 C 0 0 0 0 0 0 -0.3524 3.9363 -0.1579 C 0 0 0 0 0 0 0.7056 3.1768 0.3778 C 0 0 0 0 0 0 0.5965 1.7640 0.4555 C 0 0 0 0 0 0 1.6700 1.0195 0.9950 C 0 0 0 0 0 0 2.8334 1.6693 1.4510 C 0 0 0 0 0 0 2.9349 3.0708 1.3719 C 0 0 0 0 0 0 1.8727 3.8235 0.8359 C 0 0 0 0 0 0 -0.7688 -2.9856 -1.1465 O 0 0 0 0 0 0 -2.5157 -5.4680 -2.3944 C 0 0 0 0 0 0 -2.6060 -4.3852 -2.9734 O 0 0 0 0 0 0 -2.3169 -6.6360 -3.0335 N 0 0 0 0 0 0 -2.2352 -6.5962 -4.0350 H 0 0 0 0 0 0 -2.2036 -7.8695 -2.4740 C 0 0 0 0 0 0 -2.0205 -8.8475 -3.1961 O 0 0 0 0 0 0 -2.3036 -7.9679 -1.1109 N 0 0 0 0 0 0 -2.1861 -9.2719 -0.4571 C 0 0 0 0 0 0 -4.0488 -5.1002 5.4609 H 0 0 0 0 0 0 -3.3897 -6.7005 5.7933 H 0 0 0 0 0 0 -3.1908 -5.4014 6.9657 H 0 0 0 0 0 0 -1.0648 -5.7295 5.7665 H 0 0 0 0 0 0 -1.7106 -4.1595 5.3728 H 0 0 0 0 0 0 1.8313 -6.4489 2.1153 H 0 0 0 0 0 0 2.2794 -5.4841 3.5175 H 0 0 0 0 0 0 2.4753 -7.5831 4.8996 H 0 0 0 0 0 0 2.0251 -8.5484 3.4931 H 0 0 0 0 0 0 3.5420 -7.6510 3.4979 H 0 0 0 0 0 0 -3.5767 -2.8181 0.6831 H 0 0 0 0 0 0 -3.5008 -3.0018 -1.0367 H 0 0 0 0 0 0 -2.6382 -0.5966 0.2200 H 0 0 0 0 0 0 -1.9786 -0.7407 -1.4113 H 0 0 0 0 0 0 -2.5390 1.4430 -0.9016 H 0 0 0 0 0 0 -2.3264 3.8778 -1.0266 H 0 0 0 0 0 0 -0.2756 5.0121 -0.2205 H 0 0 0 0 0 0 1.6074 -0.0574 1.0604 H 0 0 0 0 0 0 3.6474 1.0891 1.8605 H 0 0 0 0 0 0 3.8278 3.5684 1.7215 H 0 0 0 0 0 0 1.9591 4.8986 0.7781 H 0 0 0 0 0 0 -1.2275 -2.9271 -1.9749 H 0 0 0 0 0 0 -2.9421 -9.9596 -0.8383 H 0 0 0 0 0 0 -1.2048 -9.7063 -0.6516 H 0 0 0 0 0 0 -2.3123 -9.2097 0.6238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 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 45 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 9 49 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 38 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 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 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 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 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC03971846 > 3_R_10_5_2_4 > 17_R_31_19_16_18 > -31.3316 > 8.08404e-05 > 1 > 3_R_10_5_2_4 > 17_R_31_19_16_18 $$$$ ZINC03971846 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -3.3274 -5.3648 5.8028 C 0 0 0 0 0 0 -1.9386 -5.9053 5.4294 C 0 0 0 0 0 0 -1.8060 -6.2670 3.9345 C 0 0 2 0 0 0 -2.6641 -6.8831 3.6645 H 0 0 0 0 0 0 -0.5525 -7.0975 3.6263 C 0 0 0 0 0 0 -0.5639 -7.9053 2.6919 O 0 0 0 0 0 0 0.5144 -6.7751 4.3724 O 0 0 0 0 0 0 1.7543 -7.4481 4.2010 C 0 0 0 0 0 0 1.8185 -8.6979 5.0874 C 0 0 0 0 0 0 -1.8393 -4.7804 2.8788 S 0 0 0 0 0 0 -2.0521 -5.2918 1.1970 C 0 0 0 0 0 0 -2.0081 -6.4879 -0.6510 C 0 0 0 0 0 0 -2.4965 -5.2690 -0.9543 C 0 0 0 0 0 0 -2.5162 -4.5179 0.1943 N 0 0 0 0 0 0 -2.8497 -3.0895 0.3488 C 0 0 0 0 0 0 -1.5910 -2.1992 0.2652 C 0 0 2 0 0 0 -1.0617 -2.2318 1.2195 H 0 0 0 0 0 0 -1.9176 -0.7416 -0.0828 C 0 0 0 0 0 0 -0.7226 -0.0002 0.1105 O 0 0 0 0 0 0 -0.7353 1.3569 -0.1456 C 0 0 0 0 0 0 -1.8818 2.0527 -0.6078 C 0 0 0 0 0 0 -1.8306 3.4372 -0.8553 C 0 0 0 0 0 0 -0.6370 4.1495 -0.6463 C 0 0 0 0 0 0 0.5115 3.4773 -0.1866 C 0 0 0 0 0 0 0.4644 2.0814 0.0653 C 0 0 0 0 0 0 1.6288 1.4272 0.5292 C 0 0 0 0 0 0 2.8204 2.1489 0.7373 C 0 0 0 0 0 0 2.8598 3.5326 0.4838 C 0 0 0 0 0 0 1.7070 4.1958 0.0229 C 0 0 0 0 0 0 -0.7281 -2.6995 -0.7429 O 0 0 0 0 0 0 -2.8351 -4.9408 -2.3728 C 0 0 0 0 0 0 -3.3192 -3.8662 -2.7117 O 0 0 0 0 0 0 -2.5845 -5.9420 -3.2366 N 0 0 0 0 0 0 -2.7890 -5.7539 -4.2054 H 0 0 0 0 0 0 -2.0915 -7.1731 -2.9578 C 0 0 0 0 0 0 -1.9158 -7.9803 -3.8612 O 0 0 0 0 0 0 -1.8088 -7.4720 -1.6531 N 0 0 0 0 0 0 -1.2740 -8.7937 -1.3094 C 0 0 0 0 0 0 -3.5554 -4.4388 5.2741 H 0 0 0 0 0 0 -4.1122 -6.0861 5.5733 H 0 0 0 0 0 0 -3.3826 -5.1495 6.8707 H 0 0 0 0 0 0 -1.7353 -6.7864 6.0410 H 0 0 0 0 0 0 -1.1815 -5.1687 5.7040 H 0 0 0 0 0 0 1.9225 -7.7071 3.1544 H 0 0 0 0 0 0 2.5539 -6.7626 4.4830 H 0 0 0 0 0 0 1.6847 -8.4409 6.1386 H 0 0 0 0 0 0 1.0491 -9.4210 4.8163 H 0 0 0 0 0 0 2.7855 -9.1918 4.9887 H 0 0 0 0 0 0 -3.3717 -2.9382 1.2952 H 0 0 0 0 0 0 -3.5622 -2.8182 -0.4302 H 0 0 0 0 0 0 -2.6930 -0.3660 0.5873 H 0 0 0 0 0 0 -2.2810 -0.6610 -1.1092 H 0 0 0 0 0 0 -2.8203 1.5512 -0.7838 H 0 0 0 0 0 0 -2.7102 3.9566 -1.2075 H 0 0 0 0 0 0 -0.6077 5.2125 -0.8395 H 0 0 0 0 0 0 1.6173 0.3671 0.7318 H 0 0 0 0 0 0 3.7055 1.6416 1.0930 H 0 0 0 0 0 0 3.7736 4.0868 0.6438 H 0 0 0 0 0 0 1.7462 5.2586 -0.1680 H 0 0 0 0 0 0 -0.0957 -2.0090 -0.9138 H 0 0 0 0 0 0 -1.9327 -9.5835 -1.6770 H 0 0 0 0 0 0 -0.2961 -8.9407 -1.7722 H 0 0 0 0 0 0 -1.1576 -8.9433 -0.2362 H 0 0 0 0 0 0 -1.7436 -6.4997 0.6899 N 0 3 0 0 0 0 -1.3160 -7.2514 1.2322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 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 44 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 64 2 0 0 0 12 37 1 0 0 0 12 13 2 0 0 0 12 64 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 51 1 0 0 0 18 52 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 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 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03971846 > 3_R_10_5_2_4 > 16_R_30_18_15_17 > -31.3891 > 7.64576e-05 > 1 > 3_R_10_5_2_4 > 16_R_30_18_15_17 $$$$ ZINC03972170 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 5.3750 -1.1803 -5.6346 C 0 0 0 0 0 0 5.5407 -1.7205 -4.2092 C 0 0 0 0 0 0 6.3451 -0.7673 -3.3093 C 0 0 0 0 0 0 6.5339 -1.3026 -1.8781 C 0 0 1 0 0 0 6.9443 -2.3127 -1.9295 H 0 0 0 0 0 0 7.4861 -0.4037 -1.0609 C 0 0 0 0 0 0 7.2691 0.8032 -0.9816 O 0 0 0 0 0 0 8.4670 -1.0457 -0.4043 N 0 0 0 0 0 0 9.0650 -0.6577 0.8217 C 0 0 0 0 0 0 9.2768 0.6879 1.2022 C 0 0 0 0 0 0 9.7802 0.9887 2.4827 C 0 0 0 0 0 0 10.0771 -0.0412 3.3993 C 0 0 0 0 0 0 9.9319 -1.3812 2.9878 C 0 0 0 0 0 0 9.4322 -1.6889 1.7098 C 0 0 0 0 0 0 10.5388 0.2647 4.7595 C 0 0 0 0 0 0 11.9259 0.4241 4.9738 C 0 0 0 0 0 0 12.4350 0.7183 6.2531 C 0 0 0 0 0 0 11.5581 0.8614 7.3428 C 0 0 0 0 0 0 10.1728 0.7074 7.1481 C 0 0 0 0 0 0 9.6601 0.3995 5.8696 C 0 0 0 0 0 0 7.8601 0.2854 5.7175 S 0 0 0 0 0 0 7.4848 -0.6887 4.6816 O 0 0 0 0 0 0 7.2911 0.1262 7.0623 O 0 0 0 0 0 0 7.3487 1.9328 5.1306 C 0 0 0 0 0 0 5.2398 -1.3515 -1.2515 O 0 0 0 0 0 0 5.2046 -1.8032 0.0451 C 0 0 0 0 0 0 5.2293 -0.8742 1.1067 C 0 0 0 0 0 0 5.2948 -1.3270 2.4357 C 0 0 0 0 0 0 5.2917 -2.7072 2.7135 C 0 0 0 0 0 0 5.3907 -3.1633 4.0409 C 0 0 0 0 0 0 5.3675 -4.5444 4.3025 C 0 0 0 0 0 0 5.1398 -5.0350 1.9843 C 0 0 0 0 0 0 5.1882 -3.6521 1.6547 C 0 0 0 0 0 0 5.1553 -3.1862 0.3158 C 0 0 0 0 0 0 4.9984 -6.0086 1.0698 N 0 0 0 0 0 0 6.3407 -1.0331 -6.1197 H 0 0 0 0 0 0 4.7985 -1.8714 -6.2505 H 0 0 0 0 0 0 4.8518 -0.2232 -5.6369 H 0 0 0 0 0 0 6.0313 -2.6934 -4.2510 H 0 0 0 0 0 0 4.5536 -1.8885 -3.7762 H 0 0 0 0 0 0 5.8496 0.2046 -3.2704 H 0 0 0 0 0 0 7.3219 -0.5876 -3.7617 H 0 0 0 0 0 0 8.5769 -2.0162 -0.6461 H 0 0 0 0 0 0 9.0437 1.5036 0.5328 H 0 0 0 0 0 0 9.9230 2.0217 2.7660 H 0 0 0 0 0 0 10.1738 -2.1803 3.6739 H 0 0 0 0 0 0 9.3002 -2.7262 1.4412 H 0 0 0 0 0 0 12.6108 0.3201 4.1438 H 0 0 0 0 0 0 13.5002 0.8367 6.3975 H 0 0 0 0 0 0 11.9463 1.0910 8.3255 H 0 0 0 0 0 0 9.4983 0.8231 7.9848 H 0 0 0 0 0 0 7.7642 2.1085 4.1417 H 0 0 0 0 0 0 6.2626 1.9673 5.0926 H 0 0 0 0 0 0 7.7129 2.6826 5.8308 H 0 0 0 0 0 0 5.2577 0.1871 0.8908 H 0 0 0 0 0 0 5.3789 -0.6094 3.2397 H 0 0 0 0 0 0 5.5080 -2.4564 4.8556 H 0 0 0 0 0 0 5.4482 -4.9621 5.3012 H 0 0 0 0 0 0 5.1061 -3.8591 -0.5232 H 0 0 0 0 0 0 4.7361 -5.7894 0.1209 H 0 0 0 0 0 0 4.8396 -6.9671 1.3421 H 0 0 0 0 0 0 5.2373 -5.4179 3.2775 N 0 3 0 0 0 0 5.2210 -6.4102 3.5271 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 43 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 26 34 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 33 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 32 62 2 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03972170 > 4_S_25_6_3_5 > 33.1776 > 0.000124538 > 1 > 4_S_25_6_3_5 $$$$ ZINC03972432 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 0.6841 -4.1131 -2.9283 C 0 0 0 0 0 0 2.0376 -3.6667 -2.4024 C 0 0 0 0 0 0 2.3763 -3.9553 -1.0641 C 0 0 0 0 0 0 3.6194 -3.5565 -0.5437 C 0 0 0 0 0 0 4.5285 -2.8609 -1.3580 C 0 0 0 0 0 0 4.2030 -2.5578 -2.6954 C 0 0 0 0 0 0 2.9543 -2.9721 -3.2322 C 0 0 0 0 0 0 2.5746 -2.6685 -4.6781 C 0 0 0 0 0 0 5.1035 -1.8863 -3.4374 N 0 0 0 0 0 0 6.0739 -2.6608 -4.2070 C 0 0 0 0 0 0 7.4557 -2.8031 -3.5648 C 0 0 0 0 0 0 7.7877 -3.8864 -3.0853 O 0 0 0 0 0 0 8.2540 -1.7247 -3.5760 N 0 0 0 0 0 0 9.5676 -1.7513 -3.2238 N 0 0 0 0 0 0 10.2632 -0.6660 -3.2308 C 0 0 0 0 0 0 9.7391 0.6926 -3.4425 C 0 0 0 0 0 0 8.6960 1.1998 -2.6406 C 0 0 0 0 0 0 8.2105 2.5030 -2.8515 C 0 0 0 0 0 0 8.7728 3.3127 -3.8568 C 0 0 0 0 0 0 9.8348 2.8228 -4.6576 C 0 0 0 0 0 0 10.3102 1.5147 -4.4354 C 0 0 0 0 0 0 10.4475 3.5448 -5.6561 O 0 0 0 0 0 0 9.9784 4.8646 -5.9031 C 0 0 0 0 0 0 10.7707 5.5042 -7.0451 C 0 0 0 0 0 0 11.6733 4.9139 -7.6407 O 0 0 0 0 0 0 10.3649 6.7551 -7.3054 O 0 0 0 0 0 0 11.0060 7.4819 -8.3389 C 0 0 0 0 0 0 5.3310 -0.1718 -3.3452 S 0 0 0 0 0 0 6.2051 0.1790 -4.4763 O 0 0 0 0 0 0 5.7427 0.1020 -1.9615 O 0 0 0 0 0 0 3.6880 0.4844 -3.6230 C 0 0 0 0 0 0 2.7794 0.5607 -2.5495 C 0 0 0 0 0 0 1.4766 1.0499 -2.7725 C 0 0 0 0 0 0 1.0913 1.4619 -4.0648 C 0 0 0 0 0 0 2.0051 1.3854 -5.1362 C 0 0 0 0 0 0 3.3080 0.8942 -4.9162 C 0 0 0 0 0 0 0.1324 -3.2678 -3.3400 H 0 0 0 0 0 0 0.8071 -4.8639 -3.7090 H 0 0 0 0 0 0 0.0746 -4.5520 -2.1378 H 0 0 0 0 0 0 1.6857 -4.4893 -0.4271 H 0 0 0 0 0 0 3.8793 -3.7844 0.4796 H 0 0 0 0 0 0 5.4836 -2.5571 -0.9518 H 0 0 0 0 0 0 2.2513 -3.5769 -5.1857 H 0 0 0 0 0 0 1.7565 -1.9486 -4.7043 H 0 0 0 0 0 0 3.3945 -2.2542 -5.2622 H 0 0 0 0 0 0 5.6848 -3.6653 -4.3811 H 0 0 0 0 0 0 6.1910 -2.2248 -5.1988 H 0 0 0 0 0 0 7.8955 -0.8423 -3.9267 H 0 0 0 0 0 0 11.3376 -0.7553 -3.0675 H 0 0 0 0 0 0 8.2638 0.5872 -1.8610 H 0 0 0 0 0 0 7.4026 2.8768 -2.2393 H 0 0 0 0 0 0 8.3726 4.3060 -3.9895 H 0 0 0 0 0 0 11.1184 1.1404 -5.0475 H 0 0 0 0 0 0 8.9229 4.8441 -6.1758 H 0 0 0 0 0 0 10.0922 5.4782 -5.0090 H 0 0 0 0 0 0 10.8945 6.9742 -9.2979 H 0 0 0 0 0 0 10.5649 8.4748 -8.4253 H 0 0 0 0 0 0 12.0703 7.5984 -8.1295 H 0 0 0 0 0 0 3.0870 0.2312 -1.5669 H 0 0 0 0 0 0 0.7743 1.1059 -1.9529 H 0 0 0 0 0 0 0.0919 1.8378 -4.2342 H 0 0 0 0 0 0 1.7068 1.7026 -6.1253 H 0 0 0 0 0 0 4.0165 0.8268 -5.7292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03972432 > -3.86045 > 0.000106982 > 1 $$$$ ZINC03973006 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.4888 -7.8146 6.3531 C 0 0 0 0 0 0 -3.0113 -6.7125 5.4301 C 0 0 0 0 0 0 -1.9716 -5.8510 5.8332 C 0 0 0 0 0 0 -1.5294 -4.8259 4.9751 C 0 0 0 0 0 0 -2.1213 -4.6505 3.7079 C 0 0 0 0 0 0 -3.1647 -5.5142 3.3067 C 0 0 0 0 0 0 -3.6072 -6.5394 4.1649 C 0 0 0 0 0 0 -1.6748 -3.6562 2.9204 N 0 0 0 0 0 0 -2.0366 -3.3722 1.5406 C 0 0 0 0 0 0 -1.6160 -1.9930 1.1487 C 0 0 0 0 0 0 -0.3521 -1.6452 0.8915 N 0 0 0 0 0 0 -0.3795 -0.2810 0.6332 N 0 0 0 0 0 0 -1.6537 0.1008 0.7694 C 0 0 0 0 0 0 -2.4435 -0.9377 1.0862 N 0 0 0 0 0 0 -3.8380 -0.9224 1.3234 C 0 0 0 0 0 0 -4.3530 -1.3234 2.5762 C 0 0 0 0 0 0 -5.7423 -1.3182 2.8049 C 0 0 0 0 0 0 -6.6233 -0.9120 1.7843 C 0 0 0 0 0 0 -6.1148 -0.5142 0.5327 C 0 0 0 0 0 0 -4.7256 -0.5218 0.3010 C 0 0 0 0 0 0 -2.2269 1.7621 0.6185 S 0 0 0 0 0 0 -1.1660 2.3286 -0.7586 C 0 0 1 0 0 0 -0.9043 1.4610 -1.3651 H 0 0 0 0 0 0 -1.9767 3.2804 -1.6569 C 0 0 0 0 0 0 0.1642 2.9743 -0.3200 C 0 0 0 0 0 0 0.7530 3.7350 -1.0893 O 0 0 0 0 0 0 0.6355 2.6745 0.8994 N 0 0 0 0 0 0 1.8053 3.1355 1.4067 N 0 0 0 0 0 0 2.1893 2.7778 2.5848 C 0 0 0 0 0 0 1.5008 1.9350 3.5467 C 0 0 0 0 0 0 1.9349 1.4649 4.7556 C 0 0 0 0 0 0 0.8687 0.6995 5.3035 C 0 0 0 0 0 0 -0.1485 0.7569 4.3942 C 0 0 0 0 0 0 0.2226 1.5049 3.3181 O 0 0 0 0 0 0 -1.5214 0.1821 4.3574 C 0 0 0 0 0 0 -4.2938 -7.4491 6.9910 H 0 0 0 0 0 0 -3.8614 -8.6663 5.7831 H 0 0 0 0 0 0 -2.6779 -8.1675 6.9910 H 0 0 0 0 0 0 -1.5076 -5.9717 6.8013 H 0 0 0 0 0 0 -0.7309 -4.1768 5.3034 H 0 0 0 0 0 0 -3.6402 -5.4097 2.3439 H 0 0 0 0 0 0 -4.4064 -7.1921 3.8451 H 0 0 0 0 0 0 -0.8277 -3.1830 3.2092 H 0 0 0 0 0 0 -3.1079 -3.4896 1.3808 H 0 0 0 0 0 0 -1.5370 -4.0868 0.8850 H 0 0 0 0 0 0 -3.6883 -1.6459 3.3650 H 0 0 0 0 0 0 -6.1318 -1.6275 3.7643 H 0 0 0 0 0 0 -7.6897 -0.9059 1.9612 H 0 0 0 0 0 0 -6.7907 -0.2016 -0.2503 H 0 0 0 0 0 0 -4.3455 -0.2140 -0.6628 H 0 0 0 0 0 0 -2.8982 2.8097 -1.9982 H 0 0 0 0 0 0 -1.4111 3.5697 -2.5439 H 0 0 0 0 0 0 -2.2434 4.1934 -1.1234 H 0 0 0 0 0 0 0.1263 2.0284 1.4905 H 0 0 0 0 0 0 3.1583 3.1460 2.9224 H 0 0 0 0 0 0 2.9051 1.6501 5.1929 H 0 0 0 0 0 0 0.8484 0.1744 6.2476 H 0 0 0 0 0 0 -2.1828 0.7846 3.7344 H 0 0 0 0 0 0 -1.4986 -0.8294 3.9541 H 0 0 0 0 0 0 -1.9516 0.1378 5.3578 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 9 44 1 0 0 0 9 45 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 21 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 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 50 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 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03973006 > 22_S_21_25_24_23 > 9.81246 > 6.52247e-05 > 1 > 22_S_21_25_24_23 $$$$ ZINC03973169 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.4491 6.2841 0.2768 C 0 0 0 0 0 0 -0.3250 5.3279 -0.9102 C 0 0 0 0 0 0 -0.1325 4.0145 -0.4047 O 0 0 0 0 0 0 -0.0321 2.9774 -1.3054 C 0 0 0 0 0 0 0.1328 1.6838 -0.7712 C 0 0 0 0 0 0 0.2286 0.5608 -1.6146 C 0 0 0 0 0 0 0.1550 0.7224 -3.0133 C 0 0 0 0 0 0 -0.0077 2.0128 -3.5577 C 0 0 0 0 0 0 -0.0968 3.1338 -2.7120 C 0 0 0 0 0 0 0.2483 -0.3970 -3.8704 N 0 0 0 0 0 0 1.1650 -0.6139 -4.8342 C 0 0 0 0 0 0 0.8901 -1.7484 -5.4935 N 0 0 0 0 0 0 -0.2582 -2.2775 -4.9194 N 0 0 0 0 0 0 -0.6093 -1.4257 -3.9560 C 0 0 0 0 0 0 -2.0378 -1.6315 -2.9469 S 0 0 0 0 0 0 -3.2357 -1.0006 -4.1564 C 0 0 0 0 0 0 -3.2019 0.5212 -4.2531 C 0 0 0 0 0 0 -2.9197 1.0712 -5.3152 O 0 0 0 0 0 0 -3.4688 1.1852 -3.1195 N 0 0 0 0 0 0 -3.5111 2.5392 -3.0052 N 0 0 0 0 0 0 -3.7095 3.0800 -1.8507 C 0 0 0 0 0 0 -4.0051 2.3648 -0.5910 C 0 0 0 0 0 0 -3.2177 2.6709 0.5399 C 0 0 0 0 0 0 -3.4351 2.0201 1.7692 C 0 0 0 0 0 0 -4.4579 1.0601 1.8822 C 0 0 0 0 0 0 -5.2644 0.7622 0.7675 C 0 0 0 0 0 0 -5.0522 1.4130 -0.4645 C 0 0 0 0 0 0 -5.8802 1.1077 -1.5107 O 0 0 0 0 0 0 -4.6778 0.4200 3.0660 O 0 0 0 0 0 0 2.3087 0.2365 -5.1651 C 0 0 0 0 0 0 3.1376 0.7716 -4.1537 C 0 0 0 0 0 0 4.2270 1.5992 -4.4903 C 0 0 0 0 0 0 4.4971 1.8933 -5.8407 C 0 0 0 0 0 0 3.6795 1.3574 -6.8543 C 0 0 0 0 0 0 2.5898 0.5308 -6.5167 C 0 0 0 0 0 0 0.4513 6.2612 0.8911 H 0 0 0 0 0 0 -0.5972 7.3095 -0.0620 H 0 0 0 0 0 0 -1.2943 6.0143 0.9102 H 0 0 0 0 0 0 0.5193 5.6225 -1.5356 H 0 0 0 0 0 0 -1.2327 5.3768 -1.5138 H 0 0 0 0 0 0 0.1838 1.5530 0.2997 H 0 0 0 0 0 0 0.3535 -0.4224 -1.1837 H 0 0 0 0 0 0 -0.0798 2.1477 -4.6282 H 0 0 0 0 0 0 -0.2293 4.1003 -3.1731 H 0 0 0 0 0 0 -3.0401 -1.4404 -5.1356 H 0 0 0 0 0 0 -4.2376 -1.3131 -3.8627 H 0 0 0 0 0 0 -3.6410 0.6556 -2.2738 H 0 0 0 0 0 0 -3.6353 4.1661 -1.7871 H 0 0 0 0 0 0 -2.4263 3.4025 0.4677 H 0 0 0 0 0 0 -2.8102 2.2655 2.6156 H 0 0 0 0 0 0 -6.0572 0.0337 0.8608 H 0 0 0 0 0 0 -5.7459 1.6600 -2.2715 H 0 0 0 0 0 0 -4.0976 0.6770 3.7660 H 0 0 0 0 0 0 2.9423 0.5460 -3.1156 H 0 0 0 0 0 0 4.8571 2.0060 -3.7125 H 0 0 0 0 0 0 5.3338 2.5262 -6.0999 H 0 0 0 0 0 0 3.8877 1.5778 -7.8915 H 0 0 0 0 0 0 1.9639 0.1185 -7.2960 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 1 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 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 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 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 29 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 35 2 0 0 0 30 31 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 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC03973169 > 27.422 > 8.51121e-05 > 1 $$$$ ZINC03973236 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.0280 2.4926 0.6062 C 0 0 0 0 0 0 -0.6535 1.6741 -0.6115 C 0 0 0 0 0 0 -0.1859 0.3516 -0.4637 C 0 0 0 0 0 0 0.1428 -0.4123 -1.6002 C 0 0 0 0 0 0 0.0113 0.1471 -2.8889 C 0 0 0 0 0 0 -0.4487 1.4717 -3.0367 C 0 0 0 0 0 0 -0.7794 2.2327 -1.8999 C 0 0 0 0 0 0 0.3512 -0.6131 -4.0274 N 0 0 0 0 0 0 1.3855 -0.4136 -4.8664 C 0 0 0 0 0 0 1.3549 -1.3094 -5.8641 N 0 0 0 0 0 0 0.2352 -2.1049 -5.6551 N 0 0 0 0 0 0 -0.3431 -1.6334 -4.5501 C 0 0 0 0 0 0 -1.8481 -2.2612 -3.8830 S 0 0 0 0 0 0 -2.9323 -1.5719 -5.1671 C 0 0 0 0 0 0 -3.0556 -0.0568 -5.0418 C 0 0 0 0 0 0 -2.5069 0.6791 -5.8588 O 0 0 0 0 0 0 -3.7358 0.3867 -3.9757 N 0 0 0 0 0 0 -3.9150 1.6943 -3.6641 N 0 0 0 0 0 0 -4.3957 2.0257 -2.5122 C 0 0 0 0 0 0 -4.6500 1.1307 -1.3577 C 0 0 0 0 0 0 -3.7421 0.1034 -1.0101 C 0 0 0 0 0 0 -3.9845 -0.7283 0.0979 C 0 0 0 0 0 0 -5.1354 -0.5389 0.8842 C 0 0 0 0 0 0 -6.0482 0.4964 0.5697 C 0 0 0 0 0 0 -5.7934 1.3246 -0.5429 C 0 0 0 0 0 0 -6.7027 2.3108 -0.7952 O 0 0 0 0 0 0 -7.1963 0.7674 1.2863 O 0 0 0 0 0 0 -7.4924 -0.0514 2.4088 C 0 0 0 0 0 0 2.4147 0.6212 -4.7602 C 0 0 0 0 0 0 3.0356 0.9159 -3.5272 C 0 0 0 0 0 0 4.0151 1.9252 -3.4423 C 0 0 0 0 0 0 4.3934 2.6563 -4.5958 C 0 0 0 0 0 0 3.7747 2.3525 -5.8244 C 0 0 0 0 0 0 2.7951 1.3442 -5.9092 C 0 0 0 0 0 0 5.3386 3.6581 -4.6046 O 0 0 0 0 0 0 5.9797 3.9856 -3.3808 C 0 0 0 0 0 0 -0.1943 3.1288 0.9040 H 0 0 0 0 0 0 -1.8875 3.1291 0.3926 H 0 0 0 0 0 0 -1.2890 1.8497 1.4473 H 0 0 0 0 0 0 -0.0828 -0.0839 0.5198 H 0 0 0 0 0 0 0.4971 -1.4263 -1.4809 H 0 0 0 0 0 0 -0.5635 1.9037 -4.0221 H 0 0 0 0 0 0 -1.1405 3.2434 -2.0275 H 0 0 0 0 0 0 -2.5458 -1.8288 -6.1545 H 0 0 0 0 0 0 -3.9208 -2.0231 -5.0870 H 0 0 0 0 0 0 -4.1123 -0.2762 -3.3146 H 0 0 0 0 0 0 -4.6487 3.0766 -2.3665 H 0 0 0 0 0 0 -2.8347 -0.0398 -1.5792 H 0 0 0 0 0 0 -3.2791 -1.5079 0.3486 H 0 0 0 0 0 0 -5.2899 -1.1944 1.7276 H 0 0 0 0 0 0 -7.3919 2.2562 -0.1458 H 0 0 0 0 0 0 -8.4258 0.2824 2.8621 H 0 0 0 0 0 0 -7.6226 -1.0949 2.1186 H 0 0 0 0 0 0 -6.7140 0.0181 3.1698 H 0 0 0 0 0 0 2.7654 0.3657 -2.6386 H 0 0 0 0 0 0 4.4618 2.1183 -2.4795 H 0 0 0 0 0 0 4.0555 2.9005 -6.7119 H 0 0 0 0 0 0 2.3298 1.1245 -6.8600 H 0 0 0 0 0 0 5.2629 4.3345 -2.6363 H 0 0 0 0 0 0 6.5330 3.1349 -2.9808 H 0 0 0 0 0 0 6.6935 4.7909 -3.5533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 12 1 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 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 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 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 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 27 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03973236 > 26.41 > 0.000305158 > 1 $$$$ ZINC03973243 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -3.4973 1.5226 1.1930 C 0 0 0 0 0 0 -2.8516 2.2699 0.1730 O 0 0 0 0 0 0 -1.4812 2.1610 0.0335 C 0 0 0 0 0 0 -0.6970 1.2608 0.7998 C 0 0 0 0 0 0 0.6958 1.1827 0.6162 C 0 0 0 0 0 0 1.3293 2.0134 -0.3229 C 0 0 0 0 0 0 0.5648 2.9136 -1.0858 C 0 0 0 0 0 0 -0.8411 2.9795 -0.9339 C 0 0 0 0 0 0 -1.6518 3.9242 -1.7355 C 0 0 0 0 0 0 -1.5289 4.1882 -2.9928 N 0 0 0 0 0 0 -0.6379 3.5096 -3.7571 N 0 0 0 0 0 0 -0.4481 3.7159 -5.0689 C 0 0 0 0 0 0 -1.1461 4.4699 -5.7434 O 0 0 0 0 0 0 0.7373 2.9946 -5.7136 C 0 0 0 0 0 0 1.2188 1.4427 -4.8800 S 0 0 0 0 0 0 -0.1232 0.4265 -5.4101 C 0 0 0 0 0 0 -0.6742 0.5051 -6.6226 N 0 0 0 0 0 0 -1.6672 -0.4431 -6.6413 N 0 0 0 0 0 0 -1.6276 -1.0190 -5.4386 C 0 0 0 0 0 0 -0.6754 -0.5197 -4.6220 N 0 0 0 0 0 0 -0.3318 -0.8977 -3.2580 C 0 0 0 0 0 0 -1.4111 -0.5311 -2.2622 C 0 0 0 0 0 0 -1.9066 -1.3737 -1.3443 C 0 0 0 0 0 0 -2.6161 -2.0692 -5.0370 C 0 0 0 0 0 0 -3.9704 -1.5393 -5.0272 N 0 0 0 0 0 0 -4.5014 -1.0178 -3.9065 C 0 0 0 0 0 0 -4.9445 -1.9017 -2.9015 C 0 0 0 0 0 0 -5.4960 -1.4063 -1.7059 C 0 0 0 0 0 0 -5.5977 -0.0186 -1.5008 C 0 0 0 0 0 0 -5.1508 0.8777 -2.4926 C 0 0 0 0 0 0 -4.6019 0.3853 -3.7074 C 0 0 0 0 0 0 -4.1527 1.3136 -4.6787 C 0 0 0 0 0 0 -4.2475 2.6981 -4.4459 C 0 0 0 0 0 0 -4.8003 3.1747 -3.2442 C 0 0 0 0 0 0 -5.2494 2.2666 -2.2682 C 0 0 0 0 0 0 -4.5603 1.7629 1.1925 H 0 0 0 0 0 0 -3.4047 0.4497 1.0233 H 0 0 0 0 0 0 -3.1042 1.7697 2.1800 H 0 0 0 0 0 0 -1.1415 0.6096 1.5362 H 0 0 0 0 0 0 1.2801 0.4910 1.2063 H 0 0 0 0 0 0 2.4018 1.9687 -0.4504 H 0 0 0 0 0 0 1.0729 3.5703 -1.7774 H 0 0 0 0 0 0 -2.4545 4.4361 -1.2037 H 0 0 0 0 0 0 -0.0603 2.8349 -3.2775 H 0 0 0 0 0 0 1.5883 3.6740 -5.6852 H 0 0 0 0 0 0 0.5283 2.8162 -6.7687 H 0 0 0 0 0 0 -0.1344 -1.9699 -3.2332 H 0 0 0 0 0 0 0.5936 -0.4075 -2.9578 H 0 0 0 0 0 0 -1.7939 0.4800 -2.3105 H 0 0 0 0 0 0 -2.6820 -1.0510 -0.6660 H 0 0 0 0 0 0 -1.5543 -2.3909 -1.2571 H 0 0 0 0 0 0 -2.5616 -2.8874 -5.7557 H 0 0 0 0 0 0 -2.3581 -2.4866 -4.0640 H 0 0 0 0 0 0 -4.0537 -0.8952 -5.8049 H 0 0 0 0 0 0 -4.8722 -2.9690 -3.0513 H 0 0 0 0 0 0 -5.8420 -2.0930 -0.9477 H 0 0 0 0 0 0 -6.0223 0.3555 -0.5808 H 0 0 0 0 0 0 -3.7207 0.9874 -5.6119 H 0 0 0 0 0 0 -3.8815 3.3970 -5.1863 H 0 0 0 0 0 0 -4.8623 4.2389 -3.0686 H 0 0 0 0 0 0 -5.6610 2.6443 -1.3440 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 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 24 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 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03973243 > 14.3535 > 0.000121174 > 1 $$$$ ZINC03973307 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 5.4722 3.8096 -4.6137 C 0 0 0 0 0 0 4.5302 2.6273 -4.5207 C 0 0 0 0 0 0 4.0739 1.9927 -5.6939 C 0 0 0 0 0 0 3.1953 0.8953 -5.6071 C 0 0 0 0 0 0 2.7618 0.4242 -4.3497 C 0 0 0 0 0 0 3.2254 1.0604 -3.1769 C 0 0 0 0 0 0 4.1033 2.1586 -3.2616 C 0 0 0 0 0 0 1.8376 -0.7077 -4.2846 C 0 0 0 0 0 0 1.9863 -1.8147 -5.0275 N 0 0 0 0 0 0 0.9179 -2.6493 -4.7232 N 0 0 0 0 0 0 0.1880 -1.9898 -3.8234 C 0 0 0 0 0 0 0.7354 -0.8052 -3.5173 N 0 0 0 0 0 0 0.2145 0.1640 -2.6351 C 0 0 0 0 0 0 -0.3406 1.3547 -3.1441 C 0 0 0 0 0 0 -0.8709 2.3188 -2.2664 C 0 0 0 0 0 0 -0.8508 2.1025 -0.8660 C 0 0 0 0 0 0 -0.2761 0.9160 -0.3679 C 0 0 0 0 0 0 0.2504 -0.0531 -1.2428 C 0 0 0 0 0 0 -1.3723 2.9775 0.0599 O 0 0 0 0 0 0 -2.0908 4.1051 -0.4194 C 0 0 0 0 0 0 -1.3232 -2.5935 -3.1469 S 0 0 0 0 0 0 -2.3247 -2.3366 -4.6402 C 0 0 0 0 0 0 -2.5820 -0.8547 -4.8938 C 0 0 0 0 0 0 -2.0031 -0.2739 -5.8093 O 0 0 0 0 0 0 -3.4107 -0.2485 -4.0324 N 0 0 0 0 0 0 -3.7225 1.0710 -4.0642 N 0 0 0 0 0 0 -4.3454 1.6177 -3.0738 C 0 0 0 0 0 0 -4.6489 1.0098 -1.7556 C 0 0 0 0 0 0 -3.7214 0.1671 -1.0993 C 0 0 0 0 0 0 -4.0142 -0.3830 0.1616 C 0 0 0 0 0 0 -5.2367 -0.0908 0.7930 C 0 0 0 0 0 0 -6.1722 0.7671 0.1666 C 0 0 0 0 0 0 -5.8667 1.3135 -1.0968 C 0 0 0 0 0 0 -6.8014 2.1411 -1.6490 O 0 0 0 0 0 0 -7.3901 1.1222 0.7105 O 0 0 0 0 0 0 -7.7291 0.5996 1.9873 C 0 0 0 0 0 0 4.9047 4.7378 -4.6846 H 0 0 0 0 0 0 6.1161 3.8658 -3.7356 H 0 0 0 0 0 0 6.1113 3.7293 -5.4936 H 0 0 0 0 0 0 4.3937 2.3426 -6.6650 H 0 0 0 0 0 0 2.8475 0.4108 -6.5089 H 0 0 0 0 0 0 2.9125 0.7063 -2.2061 H 0 0 0 0 0 0 4.4476 2.6374 -2.3562 H 0 0 0 0 0 0 -0.3802 1.5248 -4.2118 H 0 0 0 0 0 0 -1.2987 3.2102 -2.6988 H 0 0 0 0 0 0 -0.2523 0.7451 0.6984 H 0 0 0 0 0 0 0.6777 -0.9614 -0.8426 H 0 0 0 0 0 0 -1.4444 4.7795 -0.9824 H 0 0 0 0 0 0 -2.9337 3.8055 -1.0442 H 0 0 0 0 0 0 -2.4910 4.6631 0.4269 H 0 0 0 0 0 0 -1.8205 -2.7750 -5.5028 H 0 0 0 0 0 0 -3.2763 -2.8561 -4.5319 H 0 0 0 0 0 0 -3.8095 -0.7749 -3.2692 H 0 0 0 0 0 0 -4.6921 2.6419 -3.2164 H 0 0 0 0 0 0 -2.7604 -0.0439 -1.5451 H 0 0 0 0 0 0 -3.2919 -1.0215 0.6502 H 0 0 0 0 0 0 -5.4271 -0.5279 1.7612 H 0 0 0 0 0 0 -7.5385 2.1958 -1.0543 H 0 0 0 0 0 0 -7.7807 -0.4899 1.9717 H 0 0 0 0 0 0 -7.0172 0.9173 2.7504 H 0 0 0 0 0 0 -8.7115 0.9709 2.2794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 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 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03973307 > 24.6003 > 0.000150408 > 1 $$$$ ZINC03973338 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 6.3743 3.5290 -4.3536 C 0 0 0 0 0 0 5.5655 3.0945 -5.4368 O 0 0 0 0 0 0 4.5524 2.1993 -5.1738 C 0 0 0 0 0 0 3.7769 1.7739 -6.2702 C 0 0 0 0 0 0 2.7184 0.8617 -6.0949 C 0 0 0 0 0 0 2.4152 0.3602 -4.8128 C 0 0 0 0 0 0 3.1926 0.7767 -3.7107 C 0 0 0 0 0 0 4.2514 1.6895 -3.8863 C 0 0 0 0 0 0 1.3020 -0.5744 -4.6472 C 0 0 0 0 0 0 1.0933 -1.6130 -5.4693 N 0 0 0 0 0 0 -0.0561 -2.2536 -5.0226 N 0 0 0 0 0 0 -0.4725 -1.5559 -3.9656 C 0 0 0 0 0 0 0.3484 -0.5308 -3.6975 N 0 0 0 0 0 0 0.1939 0.4343 -2.6805 C 0 0 0 0 0 0 -0.1578 1.7577 -3.0127 C 0 0 0 0 0 0 -0.3139 2.7232 -2.0004 C 0 0 0 0 0 0 -0.1185 2.3748 -0.6408 C 0 0 0 0 0 0 0.2455 1.0511 -0.3219 C 0 0 0 0 0 0 0.3981 0.0816 -1.3311 C 0 0 0 0 0 0 -0.2714 3.2479 0.4122 O 0 0 0 0 0 0 -0.7312 4.5616 0.1303 C 0 0 0 0 0 0 -1.9382 -1.9217 -3.0590 S 0 0 0 0 0 0 -3.1025 -1.3244 -4.3180 C 0 0 0 0 0 0 -3.0863 0.1974 -4.4183 C 0 0 0 0 0 0 -2.5755 0.7496 -5.3902 O 0 0 0 0 0 0 -3.6037 0.8601 -3.3743 N 0 0 0 0 0 0 -3.6316 2.2128 -3.2613 N 0 0 0 0 0 0 -4.0063 2.7583 -2.1544 C 0 0 0 0 0 0 -4.3278 2.0561 -0.8931 C 0 0 0 0 0 0 -3.4459 1.0777 -0.3764 C 0 0 0 0 0 0 -3.7239 0.4255 0.8392 C 0 0 0 0 0 0 -4.8876 0.7520 1.5583 C 0 0 0 0 0 0 -5.7683 1.7301 1.0603 C 0 0 0 0 0 0 -5.4969 2.3830 -0.1581 C 0 0 0 0 0 0 -6.3977 3.3133 -0.5991 O 0 0 0 0 0 0 7.1275 4.2244 -4.7238 H 0 0 0 0 0 0 5.7840 4.0529 -3.6006 H 0 0 0 0 0 0 6.8981 2.6936 -3.8871 H 0 0 0 0 0 0 3.9981 2.1524 -7.2576 H 0 0 0 0 0 0 2.1332 0.5455 -6.9472 H 0 0 0 0 0 0 2.9828 0.3938 -2.7232 H 0 0 0 0 0 0 4.8184 1.9819 -3.0162 H 0 0 0 0 0 0 -0.3261 2.0338 -4.0451 H 0 0 0 0 0 0 -0.5939 3.7221 -2.2977 H 0 0 0 0 0 0 0.3990 0.7774 0.7118 H 0 0 0 0 0 0 0.6703 -0.9300 -1.0659 H 0 0 0 0 0 0 -1.7077 4.5464 -0.3559 H 0 0 0 0 0 0 -0.8369 5.1138 1.0640 H 0 0 0 0 0 0 -0.0230 5.1059 -0.4959 H 0 0 0 0 0 0 -2.8536 -1.7599 -5.2870 H 0 0 0 0 0 0 -4.1085 -1.6605 -4.0688 H 0 0 0 0 0 0 -3.9562 0.3411 -2.5827 H 0 0 0 0 0 0 -4.1003 3.8446 -2.1410 H 0 0 0 0 0 0 -2.5351 0.8333 -0.9039 H 0 0 0 0 0 0 -3.0387 -0.3168 1.2242 H 0 0 0 0 0 0 -5.1041 0.2576 2.4946 H 0 0 0 0 0 0 -6.6609 1.9804 1.6158 H 0 0 0 0 0 0 -6.2624 3.6020 -1.4890 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 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 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 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 M END > ZINC03973338 > 29.8243 > 0.000116369 > 1 $$$$ ZINC03973350 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 6.1925 3.7636 -3.5060 C 0 0 0 0 0 0 5.5263 3.4860 -4.7287 O 0 0 0 0 0 0 4.5520 2.5125 -4.7320 C 0 0 0 0 0 0 3.9125 2.2545 -5.9605 C 0 0 0 0 0 0 2.9025 1.2779 -6.0572 C 0 0 0 0 0 0 2.5120 0.5417 -4.9201 C 0 0 0 0 0 0 3.1534 0.7900 -3.6875 C 0 0 0 0 0 0 4.1635 1.7675 -3.5909 C 0 0 0 0 0 0 1.4502 -0.4580 -5.0368 C 0 0 0 0 0 0 1.3868 -1.3402 -6.0448 N 0 0 0 0 0 0 0.2429 -2.1021 -5.8400 N 0 0 0 0 0 0 -0.3155 -1.6256 -4.7271 C 0 0 0 0 0 0 0.4112 -0.6312 -4.1981 N 0 0 0 0 0 0 0.1015 0.1233 -3.0476 C 0 0 0 0 0 0 -0.3211 1.4614 -3.1746 C 0 0 0 0 0 0 -0.6398 2.2137 -2.0286 C 0 0 0 0 0 0 -0.5382 1.6348 -0.7392 C 0 0 0 0 0 0 -0.0967 0.3014 -0.6237 C 0 0 0 0 0 0 0.2178 -0.4561 -1.7679 C 0 0 0 0 0 0 -0.8563 2.2882 0.4298 O 0 0 0 0 0 0 -1.4517 3.5742 0.3338 C 0 0 0 0 0 0 -1.8350 -2.2146 -4.0564 S 0 0 0 0 0 0 -2.9103 -1.4595 -5.3104 C 0 0 0 0 0 0 -2.9746 0.0561 -5.1528 C 0 0 0 0 0 0 -2.3847 0.7861 -5.9464 O 0 0 0 0 0 0 -3.6460 0.5061 -4.0836 N 0 0 0 0 0 0 -3.7694 1.8143 -3.7479 N 0 0 0 0 0 0 -4.2315 2.1492 -2.5894 C 0 0 0 0 0 0 -4.5143 1.2548 -1.4409 C 0 0 0 0 0 0 -3.6652 0.1686 -1.1238 C 0 0 0 0 0 0 -3.9337 -0.6567 -0.0171 C 0 0 0 0 0 0 -5.0513 -0.4031 0.7985 C 0 0 0 0 0 0 -5.9038 0.6907 0.5149 C 0 0 0 0 0 0 -5.6235 1.5118 -0.5966 C 0 0 0 0 0 0 -6.4735 2.5569 -0.8167 O 0 0 0 0 0 0 -7.0148 1.0271 1.2616 O 0 0 0 0 0 0 -7.3245 0.2287 2.3951 C 0 0 0 0 0 0 6.7236 2.8866 -3.1334 H 0 0 0 0 0 0 6.9294 4.5501 -3.6686 H 0 0 0 0 0 0 5.4964 4.1168 -2.7440 H 0 0 0 0 0 0 4.2012 2.8134 -6.8387 H 0 0 0 0 0 0 2.4215 1.0929 -7.0076 H 0 0 0 0 0 0 2.8760 0.2277 -2.8087 H 0 0 0 0 0 0 4.6258 1.9256 -2.6288 H 0 0 0 0 0 0 -0.4227 1.9106 -4.1538 H 0 0 0 0 0 0 -0.9728 3.2303 -2.1717 H 0 0 0 0 0 0 -0.0122 -0.1464 0.3557 H 0 0 0 0 0 0 0.5443 -1.4805 -1.6598 H 0 0 0 0 0 0 -0.7677 4.2978 -0.1115 H 0 0 0 0 0 0 -2.3754 3.5445 -0.2462 H 0 0 0 0 0 0 -1.7024 3.9302 1.3330 H 0 0 0 0 0 0 -2.5460 -1.7100 -6.3079 H 0 0 0 0 0 0 -3.9136 -1.8760 -5.2259 H 0 0 0 0 0 0 -4.0600 -0.1524 -3.4406 H 0 0 0 0 0 0 -4.4412 3.2077 -2.4311 H 0 0 0 0 0 0 -2.7803 -0.0262 -1.7120 H 0 0 0 0 0 0 -3.2719 -1.4798 0.2127 H 0 0 0 0 0 0 -5.2256 -1.0549 1.6408 H 0 0 0 0 0 0 -7.1481 2.5374 -0.1499 H 0 0 0 0 0 0 -7.5282 -0.8048 2.1117 H 0 0 0 0 0 0 -6.5189 0.2501 3.1305 H 0 0 0 0 0 0 -8.2203 0.6197 2.8776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 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 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03973350 > 25.9924 > 9.03229e-05 > 1 $$$$ ZINC03973405 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.4156 -3.5558 -6.3739 C 0 0 0 0 0 0 -2.5914 -4.5155 -6.4017 C 0 0 0 0 0 0 -3.0103 -5.1476 -5.3553 N 0 0 0 0 0 0 -2.4078 -4.9843 -4.1501 N 0 0 0 0 0 0 -2.7902 -5.5930 -3.0182 C 0 0 0 0 0 0 -3.7379 -6.3733 -2.9586 O 0 0 0 0 0 0 -1.9835 -5.2858 -1.7565 C 0 0 0 0 0 0 -0.7865 -3.9151 -1.9310 S 0 0 0 0 0 0 -0.1357 -3.9034 -0.2899 C 0 0 0 0 0 0 -0.4330 -4.7893 0.6631 N 0 0 0 0 0 0 0.3176 -4.4261 1.7727 N 0 0 0 0 0 0 1.0174 -3.3367 1.4275 C 0 0 0 0 0 0 0.7508 -2.9972 0.1503 N 0 0 0 0 0 0 1.3147 -1.9351 -0.5911 C 0 0 0 0 0 0 0.5079 -0.8520 -1.0032 C 0 0 0 0 0 0 1.0784 0.2215 -1.7142 C 0 0 0 0 0 0 2.4547 0.2167 -2.0133 C 0 0 0 0 0 0 3.2613 -0.8630 -1.6040 C 0 0 0 0 0 0 2.6933 -1.9389 -0.8948 C 0 0 0 0 0 0 1.9400 -2.6667 2.3445 C 0 0 0 0 0 0 2.7742 -3.4423 3.1748 C 0 0 0 0 0 0 3.6936 -2.8249 4.0562 C 0 0 0 0 0 0 3.7653 -1.4132 4.0895 C 0 0 0 0 0 0 2.9364 -0.6204 3.2648 C 0 0 0 0 0 0 2.0139 -1.2596 2.4042 C 0 0 0 0 0 0 3.0720 0.7495 3.3563 O 0 0 0 0 0 0 2.3960 1.5583 2.4050 C 0 0 0 0 0 0 4.6665 -0.7966 4.9176 O 0 0 0 0 0 0 4.1861 -0.6349 6.2410 C 0 0 0 0 0 0 4.5405 -3.5237 4.8921 O 0 0 0 0 0 0 4.4595 -4.9412 4.9057 C 0 0 0 0 0 0 -3.2966 -4.7410 -7.6910 C 0 0 0 0 0 0 -2.8908 -4.0910 -8.8783 C 0 0 0 0 0 0 -3.5931 -4.3406 -10.0688 C 0 0 0 0 0 0 -4.6446 -5.1742 -10.1453 N 0 0 0 0 0 0 -5.0375 -5.7975 -9.0199 C 0 0 0 0 0 0 -4.4025 -5.6152 -7.7823 C 0 0 0 0 0 0 -0.6361 -3.8955 -7.0559 H 0 0 0 0 0 0 -1.7323 -2.5633 -6.6944 H 0 0 0 0 0 0 -0.9484 -3.4357 -5.3988 H 0 0 0 0 0 0 -1.6242 -4.3491 -4.1131 H 0 0 0 0 0 0 -1.4548 -6.1936 -1.4644 H 0 0 0 0 0 0 -2.6831 -5.0514 -0.9533 H 0 0 0 0 0 0 -0.5483 -0.8392 -0.7734 H 0 0 0 0 0 0 0.4603 1.0501 -2.0293 H 0 0 0 0 0 0 2.8930 1.0418 -2.5573 H 0 0 0 0 0 0 4.3179 -0.8649 -1.8316 H 0 0 0 0 0 0 3.3212 -2.7601 -0.5786 H 0 0 0 0 0 0 2.6906 -4.5169 3.1133 H 0 0 0 0 0 0 1.3512 -0.6821 1.7805 H 0 0 0 0 0 0 2.6867 2.5990 2.5479 H 0 0 0 0 0 0 2.6583 1.2803 1.3828 H 0 0 0 0 0 0 1.3143 1.4991 2.5302 H 0 0 0 0 0 0 3.9820 -1.5969 6.7130 H 0 0 0 0 0 0 4.9361 -0.1200 6.8409 H 0 0 0 0 0 0 3.2739 -0.0368 6.2578 H 0 0 0 0 0 0 3.4670 -5.2818 5.2038 H 0 0 0 0 0 0 4.7114 -5.3643 3.9324 H 0 0 0 0 0 0 5.1732 -5.3343 5.6296 H 0 0 0 0 0 0 -2.0574 -3.4069 -8.9050 H 0 0 0 0 0 0 -3.3002 -3.8548 -10.9879 H 0 0 0 0 0 0 -5.8845 -6.4618 -9.1087 H 0 0 0 0 0 0 -4.7706 -6.1482 -6.9164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 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 20 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 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 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 28 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 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC03973405 > -7.23532 > 0.000105194 > 1 $$$$ ZINC03973414 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.4237 -3.3364 -6.3737 C 0 0 0 0 0 0 -2.5463 -4.3576 -6.4470 C 0 0 0 0 0 0 -2.9312 -5.0565 -5.4320 N 0 0 0 0 0 0 -2.3390 -4.9114 -4.2235 N 0 0 0 0 0 0 -2.6850 -5.5873 -3.1185 C 0 0 0 0 0 0 -3.5877 -6.4215 -3.0920 O 0 0 0 0 0 0 -1.8955 -5.2882 -1.8440 C 0 0 0 0 0 0 -0.7518 -3.8674 -1.9690 S 0 0 0 0 0 0 -0.1022 -3.8867 -0.3276 C 0 0 0 0 0 0 -0.3848 -4.8015 0.6025 N 0 0 0 0 0 0 0.3584 -4.4534 1.7219 N 0 0 0 0 0 0 1.0392 -3.3435 1.4051 C 0 0 0 0 0 0 0.7678 -2.9765 0.1367 N 0 0 0 0 0 0 1.3137 -1.8863 -0.5771 C 0 0 0 0 0 0 0.4883 -0.8077 -0.9633 C 0 0 0 0 0 0 1.0406 0.2929 -1.6466 C 0 0 0 0 0 0 2.4171 0.3198 -1.9437 C 0 0 0 0 0 0 3.2422 -0.7554 -1.5601 C 0 0 0 0 0 0 2.6924 -1.8584 -0.8786 C 0 0 0 0 0 0 1.9490 -2.6807 2.3402 C 0 0 0 0 0 0 2.7952 -3.4624 3.1525 C 0 0 0 0 0 0 3.7023 -2.8514 4.0510 C 0 0 0 0 0 0 3.7496 -1.4399 4.1195 C 0 0 0 0 0 0 2.9087 -0.6412 3.3130 C 0 0 0 0 0 0 1.9986 -1.2745 2.4350 C 0 0 0 0 0 0 3.0205 0.7281 3.4387 O 0 0 0 0 0 0 2.3352 1.5484 2.5038 C 0 0 0 0 0 0 4.6386 -0.8289 4.9647 O 0 0 0 0 0 0 4.1524 -0.7070 6.2902 C 0 0 0 0 0 0 4.5597 -3.5562 4.8711 O 0 0 0 0 0 0 4.5047 -4.9747 4.8475 C 0 0 0 0 0 0 -3.2439 -4.5741 -7.7379 C 0 0 0 0 0 0 -4.2958 -5.5125 -7.8645 C 0 0 0 0 0 0 -4.9274 -5.6825 -9.1097 C 0 0 0 0 0 0 -4.4908 -4.9099 -10.1961 C 0 0 0 0 0 0 -3.4936 -4.0122 -10.1000 N 0 0 0 0 0 0 -2.8930 -3.8551 -8.9033 C 0 0 0 0 0 0 -0.6239 -3.6000 -7.0663 H 0 0 0 0 0 0 -1.7913 -2.3469 -6.6465 H 0 0 0 0 0 0 -0.9627 -3.2354 -5.3929 H 0 0 0 0 0 0 -1.5917 -4.2359 -4.1625 H 0 0 0 0 0 0 -1.3326 -6.1833 -1.5777 H 0 0 0 0 0 0 -2.6068 -5.1066 -1.0376 H 0 0 0 0 0 0 -0.5682 -0.8193 -0.7352 H 0 0 0 0 0 0 0.4083 1.1179 -1.9424 H 0 0 0 0 0 0 2.8413 1.1655 -2.4668 H 0 0 0 0 0 0 4.2988 -0.7332 -1.7864 H 0 0 0 0 0 0 3.3344 -2.6761 -0.5824 H 0 0 0 0 0 0 2.7301 -4.5364 3.0642 H 0 0 0 0 0 0 1.3270 -0.6931 1.8245 H 0 0 0 0 0 0 2.6056 1.2987 1.4765 H 0 0 0 0 0 0 1.2541 1.4691 2.6233 H 0 0 0 0 0 0 2.6088 2.5898 2.6724 H 0 0 0 0 0 0 3.9625 -1.6832 6.7381 H 0 0 0 0 0 0 4.8926 -0.1948 6.9045 H 0 0 0 0 0 0 3.2307 -0.1240 6.3188 H 0 0 0 0 0 0 5.2244 -5.3735 5.5623 H 0 0 0 0 0 0 3.5181 -5.3411 5.1346 H 0 0 0 0 0 0 4.7657 -5.3676 3.8641 H 0 0 0 0 0 0 -4.6279 -6.1050 -7.0237 H 0 0 0 0 0 0 -5.7319 -6.3930 -9.2283 H 0 0 0 0 0 0 -4.9534 -5.0149 -11.1664 H 0 0 0 0 0 0 -2.1022 -3.1202 -8.8961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 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 20 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 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 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 28 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 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 63 1 0 0 0 M END > ZINC03973414 > 0.612761 > 7.09371e-05 > 1 $$$$ ZINC03973566 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.3396 2.5153 1.0450 C 0 0 0 0 0 0 1.2296 2.1297 -0.1243 C 0 0 0 0 0 0 0.7918 1.4958 -1.1614 N 0 0 0 0 0 0 -0.5105 1.1344 -1.2598 N 0 0 0 0 0 0 -1.0467 0.4860 -2.3040 C 0 0 0 0 0 0 -0.4005 0.1465 -3.2933 O 0 0 0 0 0 0 -2.5387 0.1612 -2.2293 C 0 0 0 0 0 0 -3.4160 0.9150 -0.8135 S 0 0 0 0 0 0 -5.0420 0.3082 -1.1372 C 0 0 0 0 0 0 -5.3685 -0.5357 -2.1185 N 0 0 0 0 0 0 -6.7304 -0.7691 -1.9866 N 0 0 0 0 0 0 -7.1477 -0.0443 -0.9395 C 0 0 0 0 0 0 -6.1146 0.6299 -0.3976 N 0 0 0 0 0 0 -6.1376 1.4639 0.7420 C 0 0 0 0 0 0 -6.4240 0.9166 2.0113 C 0 0 0 0 0 0 -6.4631 1.7505 3.1455 C 0 0 0 0 0 0 -6.2155 3.1310 3.0150 C 0 0 0 0 0 0 -5.9291 3.6793 1.7496 C 0 0 0 0 0 0 -5.8909 2.8481 0.6134 C 0 0 0 0 0 0 -8.5379 -0.0409 -0.4836 C 0 0 0 0 0 0 -9.1836 1.1551 -0.1104 C 0 0 0 0 0 0 -10.5154 1.1311 0.3416 C 0 0 0 0 0 0 -11.2271 -0.0915 0.4224 C 0 0 0 0 0 0 -10.5890 -1.2937 0.0380 C 0 0 0 0 0 0 -9.2463 -1.2574 -0.4131 C 0 0 0 0 0 0 -11.3293 -2.4541 0.1327 O 0 0 0 0 0 0 -10.7533 -3.6650 -0.3339 C 0 0 0 0 0 0 -12.5320 -0.1867 0.8593 O 0 0 0 0 0 0 -13.2135 1.0029 1.2263 C 0 0 0 0 0 0 2.6717 2.4942 -0.0829 C 0 0 0 0 0 0 3.2201 3.1848 1.0264 C 0 0 0 0 0 0 4.5856 3.5285 1.0624 C 0 0 0 0 0 0 5.4288 3.1886 -0.0091 C 0 0 0 0 0 0 4.9047 2.5029 -1.1198 C 0 0 0 0 0 0 3.5390 2.1601 -1.1543 C 0 0 0 0 0 0 6.7477 3.5272 0.0389 O 0 0 0 0 0 0 0.7050 2.0589 1.9652 H 0 0 0 0 0 0 0.3424 3.5968 1.1819 H 0 0 0 0 0 0 -0.7021 2.2180 0.9433 H 0 0 0 0 0 0 -1.1103 1.3854 -0.4880 H 0 0 0 0 0 0 -3.0057 0.4913 -3.1578 H 0 0 0 0 0 0 -2.6464 -0.9230 -2.1856 H 0 0 0 0 0 0 -6.6183 -0.1412 2.1196 H 0 0 0 0 0 0 -6.6844 1.3306 4.1164 H 0 0 0 0 0 0 -6.2457 3.7697 3.8867 H 0 0 0 0 0 0 -5.7389 4.7385 1.6505 H 0 0 0 0 0 0 -5.6715 3.2761 -0.3546 H 0 0 0 0 0 0 -8.6622 2.0989 -0.1711 H 0 0 0 0 0 0 -10.9706 2.0685 0.6206 H 0 0 0 0 0 0 -8.7307 -2.1574 -0.7118 H 0 0 0 0 0 0 -10.4814 -3.5983 -1.3883 H 0 0 0 0 0 0 -9.8746 -3.9396 0.2510 H 0 0 0 0 0 0 -11.4805 -4.4704 -0.2322 H 0 0 0 0 0 0 -12.7266 1.4981 2.0675 H 0 0 0 0 0 0 -13.2851 1.6967 0.3876 H 0 0 0 0 0 0 -14.2288 0.7536 1.5344 H 0 0 0 0 0 0 2.6095 3.4650 1.8704 H 0 0 0 0 0 0 4.9881 4.0550 1.9157 H 0 0 0 0 0 0 5.5362 2.2327 -1.9532 H 0 0 0 0 0 0 3.1648 1.6333 -2.0211 H 0 0 0 0 0 0 7.2375 3.2575 -0.7225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 7 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 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 20 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 45 1 0 0 0 18 19 1 0 0 0 18 46 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 48 1 0 0 0 22 23 1 0 0 0 22 49 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 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 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03973566 > 22.1827 > 9.01058e-05 > 1 $$$$ ZINC03973590 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.2455 -6.1283 9.2958 C 0 0 0 0 0 0 -2.3627 -6.7130 8.3509 O 0 0 0 0 0 0 -2.1451 -6.0570 7.1571 C 0 0 0 0 0 0 -2.7330 -4.8098 6.8303 C 0 0 0 0 0 0 -2.4643 -4.1943 5.5944 C 0 0 0 0 0 0 -1.6003 -4.8101 4.6666 C 0 0 0 0 0 0 -1.0213 -6.0551 4.9849 C 0 0 0 0 0 0 -1.2865 -6.6859 6.2257 C 0 0 0 0 0 0 -0.7445 -7.9001 6.5937 O 0 0 0 0 0 0 0.0445 -8.6046 5.6467 C 0 0 0 0 0 0 -1.2909 -4.1804 3.3830 C 0 0 0 0 0 0 -1.2422 -4.8652 2.2316 N 0 0 0 0 0 0 -0.9125 -3.9550 1.2359 N 0 0 0 0 0 0 -0.7690 -2.7790 1.8492 C 0 0 0 0 0 0 -0.9982 -2.8832 3.1668 N 0 0 0 0 0 0 -0.8891 -1.8521 4.1271 C 0 0 0 0 0 0 0.1215 -1.9083 5.1112 C 0 0 0 0 0 0 0.2253 -0.8862 6.0746 C 0 0 0 0 0 0 -0.6776 0.1946 6.0569 C 0 0 0 0 0 0 -1.6852 0.2547 5.0745 C 0 0 0 0 0 0 -1.7927 -0.7672 4.1113 C 0 0 0 0 0 0 -0.3194 -1.2698 1.0610 S 0 0 0 0 0 0 0.5231 -1.9484 -0.4137 C 0 0 0 0 0 0 1.4118 -0.9413 -1.1463 C 0 0 0 0 0 0 2.0684 -1.3003 -2.1210 O 0 0 0 0 0 0 1.4342 0.3046 -0.6524 N 0 0 0 0 0 0 2.2137 1.3228 -1.0930 N 0 0 0 0 0 0 2.2514 2.4243 -0.4194 C 0 0 0 0 0 0 1.6361 2.6651 0.9089 C 0 0 0 0 0 0 1.7745 1.7157 1.9505 C 0 0 0 0 0 0 1.1811 1.9307 3.2083 C 0 0 0 0 0 0 0.4577 3.1123 3.4480 C 0 0 0 0 0 0 0.3377 4.0801 2.4331 C 0 0 0 0 0 0 0.9265 3.8660 1.1690 C 0 0 0 0 0 0 0.7886 4.8294 0.2083 O 0 0 0 0 0 0 -2.8812 -5.1575 9.6344 H 0 0 0 0 0 0 -4.2508 -6.0172 8.8872 H 0 0 0 0 0 0 -3.3154 -6.7762 10.1694 H 0 0 0 0 0 0 -3.3972 -4.3032 7.5128 H 0 0 0 0 0 0 -2.9286 -3.2472 5.3624 H 0 0 0 0 0 0 -0.3693 -6.5081 4.2537 H 0 0 0 0 0 0 0.3530 -9.5580 6.0754 H 0 0 0 0 0 0 -0.5191 -8.8197 4.7376 H 0 0 0 0 0 0 0.9488 -8.0512 5.3908 H 0 0 0 0 0 0 0.8166 -2.7358 5.1340 H 0 0 0 0 0 0 0.9973 -0.9336 6.8295 H 0 0 0 0 0 0 -0.5973 0.9775 6.7980 H 0 0 0 0 0 0 -2.3769 1.0847 5.0591 H 0 0 0 0 0 0 -2.5681 -0.7137 3.3600 H 0 0 0 0 0 0 -0.2192 -2.3444 -1.1071 H 0 0 0 0 0 0 1.1576 -2.7833 -0.1144 H 0 0 0 0 0 0 0.8516 0.5072 0.1487 H 0 0 0 0 0 0 2.7765 3.2681 -0.8685 H 0 0 0 0 0 0 2.3455 0.8121 1.7894 H 0 0 0 0 0 0 1.2845 1.1898 3.9888 H 0 0 0 0 0 0 0.0027 3.2796 4.4136 H 0 0 0 0 0 0 -0.2119 4.9872 2.6369 H 0 0 0 0 0 0 0.2819 5.5792 0.4790 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 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 10 42 1 0 0 0 10 43 1 0 0 0 10 44 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 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 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 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 M END > ZINC03973590 > 38.9156 > 6.07417e-05 > 1 $$$$ ZINC03973731 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.3646 2.4895 0.9747 C 0 0 0 0 0 0 1.2318 2.1462 -0.2246 C 0 0 0 0 0 0 0.7759 1.5395 -1.2703 N 0 0 0 0 0 0 -0.5255 1.1699 -1.3500 N 0 0 0 0 0 0 -1.0811 0.5489 -2.4007 C 0 0 0 0 0 0 -0.4565 0.2447 -3.4150 O 0 0 0 0 0 0 -2.5684 0.2095 -2.3006 C 0 0 0 0 0 0 -3.4215 0.9285 -0.8523 S 0 0 0 0 0 0 -5.0506 0.3208 -1.1578 C 0 0 0 0 0 0 -5.3890 -0.5168 -2.1406 N 0 0 0 0 0 0 -6.7485 -0.7540 -1.9914 N 0 0 0 0 0 0 -7.1526 -0.0377 -0.9334 C 0 0 0 0 0 0 -6.1134 0.6347 -0.4010 N 0 0 0 0 0 0 -6.1223 1.4605 0.7449 C 0 0 0 0 0 0 -6.3911 0.9037 2.0139 C 0 0 0 0 0 0 -6.4163 1.7294 3.1544 C 0 0 0 0 0 0 -6.1724 3.1111 3.0307 C 0 0 0 0 0 0 -5.9034 3.6689 1.7655 C 0 0 0 0 0 0 -5.8791 2.8459 0.6229 C 0 0 0 0 0 0 -8.5363 -0.0404 -0.4582 C 0 0 0 0 0 0 -9.1792 1.1517 -0.0680 C 0 0 0 0 0 0 -10.5045 1.1218 0.4023 C 0 0 0 0 0 0 -11.2125 -0.1029 0.4847 C 0 0 0 0 0 0 -10.5774 -1.3011 0.0833 C 0 0 0 0 0 0 -9.2411 -1.2588 -0.3862 C 0 0 0 0 0 0 -11.3138 -2.4637 0.1805 O 0 0 0 0 0 0 -10.7422 -3.6700 -0.3030 C 0 0 0 0 0 0 -12.5110 -0.2038 0.9391 O 0 0 0 0 0 0 -13.1900 0.9819 1.3227 C 0 0 0 0 0 0 2.6715 2.5218 -0.2030 C 0 0 0 0 0 0 3.2437 3.1622 0.9242 C 0 0 0 0 0 0 4.6068 3.5170 0.9432 C 0 0 0 0 0 0 5.4250 3.2377 -0.1662 C 0 0 0 0 0 0 4.8757 2.6031 -1.2945 C 0 0 0 0 0 0 3.5129 2.2491 -1.3111 C 0 0 0 0 0 0 6.7203 3.5746 -0.1483 N 0 0 0 0 0 0 0.7494 2.0038 1.8715 H 0 0 0 0 0 0 0.3675 3.5659 1.1472 H 0 0 0 0 0 0 -0.6784 2.1929 0.8839 H 0 0 0 0 0 0 -1.1091 1.3929 -0.5576 H 0 0 0 0 0 0 -3.0579 0.5533 -3.2125 H 0 0 0 0 0 0 -2.6660 -0.8763 -2.2757 H 0 0 0 0 0 0 -6.5825 -0.1552 2.1170 H 0 0 0 0 0 0 -6.6242 1.3021 4.1251 H 0 0 0 0 0 0 -6.1919 3.7435 3.9072 H 0 0 0 0 0 0 -5.7160 4.7290 1.6715 H 0 0 0 0 0 0 -5.6731 3.2812 -0.3448 H 0 0 0 0 0 0 -8.6606 2.0970 -0.1295 H 0 0 0 0 0 0 -10.9577 2.0563 0.6940 H 0 0 0 0 0 0 -8.7278 -2.1557 -0.6981 H 0 0 0 0 0 0 -11.4663 -4.4776 -0.1969 H 0 0 0 0 0 0 -10.4854 -3.5951 -1.3606 H 0 0 0 0 0 0 -9.8547 -3.9471 0.2673 H 0 0 0 0 0 0 -12.6930 1.4730 2.1603 H 0 0 0 0 0 0 -13.2745 1.6807 0.4894 H 0 0 0 0 0 0 -14.2006 0.7284 1.6428 H 0 0 0 0 0 0 2.6526 3.3945 1.7959 H 0 0 0 0 0 0 5.0142 4.0047 1.8166 H 0 0 0 0 0 0 5.4876 2.3810 -2.1564 H 0 0 0 0 0 0 3.1216 1.7625 -2.1936 H 0 0 0 0 0 0 7.3354 3.3463 -0.9161 H 0 0 0 0 0 0 7.1522 3.9898 0.6642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 7 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 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 20 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 45 1 0 0 0 18 19 1 0 0 0 18 46 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 48 1 0 0 0 22 23 1 0 0 0 22 49 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 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 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03973731 > 21.0358 > 5.62167e-05 > 1 $$$$ ZINC03973899 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.7436 11.4900 -1.1081 C 0 0 0 0 0 0 3.8435 11.5211 -0.0345 C 0 0 0 0 0 0 3.4467 12.2562 1.1619 N 0 0 0 0 0 0 3.8294 13.4831 1.5862 C 0 0 0 0 0 0 3.2999 13.8113 2.7692 N 0 0 0 0 0 0 2.5198 12.7451 3.1470 N 0 0 0 0 0 0 2.6474 11.8496 2.1690 C 0 0 0 0 0 0 1.8645 10.2713 2.1593 S 0 0 0 0 0 0 1.3962 10.1601 3.9234 C 0 0 0 0 0 0 0.8077 8.8088 4.3303 C 0 0 0 0 0 0 0.6259 8.5496 5.5175 O 0 0 0 0 0 0 0.5238 7.9544 3.3370 N 0 0 0 0 0 0 0.0154 6.7041 3.4908 N 0 0 0 0 0 0 -0.1349 5.9575 2.4499 C 0 0 0 0 0 0 0.3089 6.2978 1.0748 C 0 0 0 0 0 0 -0.6242 6.3660 -0.0013 C 0 0 0 0 0 0 -2.0137 6.1377 0.1824 C 0 0 0 0 0 0 -2.9097 6.2174 -0.9006 C 0 0 0 0 0 0 -2.4365 6.5282 -2.1869 C 0 0 0 0 0 0 -1.0650 6.7622 -2.3892 C 0 0 0 0 0 0 -0.1625 6.6845 -1.3081 C 0 0 0 0 0 0 1.2038 6.9289 -1.5415 C 0 0 0 0 0 0 2.1230 6.8561 -0.4835 C 0 0 0 0 0 0 1.6867 6.5400 0.8142 C 0 0 0 0 0 0 2.6334 6.4795 1.8002 O 0 0 0 0 0 0 4.7426 14.3779 0.8822 C 0 0 0 0 0 0 4.4972 14.7635 -0.4496 C 0 0 0 0 0 0 5.3942 15.6187 -1.1152 C 0 0 0 0 0 0 6.5496 16.1059 -0.4544 C 0 0 0 0 0 0 6.7936 15.7311 0.8876 C 0 0 0 0 0 0 5.8836 14.8681 1.5472 C 0 0 0 0 0 0 7.9299 16.2384 1.4833 O 0 0 0 0 0 0 8.1581 15.9571 2.8561 C 0 0 0 0 0 0 7.4709 16.9436 -1.0480 O 0 0 0 0 0 0 7.2388 17.3732 -2.3806 C 0 0 0 0 0 0 3.0867 10.9565 -1.9949 H 0 0 0 0 0 0 1.8486 10.9808 -0.7495 H 0 0 0 0 0 0 2.4510 12.4922 -1.4191 H 0 0 0 0 0 0 4.7554 11.9596 -0.4399 H 0 0 0 0 0 0 4.1061 10.5037 0.2591 H 0 0 0 0 0 0 0.6700 10.9391 4.1573 H 0 0 0 0 0 0 2.2759 10.3461 4.5406 H 0 0 0 0 0 0 0.7260 8.2525 2.3905 H 0 0 0 0 0 0 -0.6322 4.9960 2.5821 H 0 0 0 0 0 0 -2.4251 5.9024 1.1529 H 0 0 0 0 0 0 -3.9642 6.0409 -0.7424 H 0 0 0 0 0 0 -3.1250 6.5892 -3.0177 H 0 0 0 0 0 0 -0.7103 7.0025 -3.3812 H 0 0 0 0 0 0 1.5559 7.1700 -2.5340 H 0 0 0 0 0 0 3.1717 7.0392 -0.6684 H 0 0 0 0 0 0 2.2674 6.3118 2.6610 H 0 0 0 0 0 0 3.6150 14.4121 -0.9623 H 0 0 0 0 0 0 5.1714 15.8905 -2.1351 H 0 0 0 0 0 0 6.0377 14.5634 2.5711 H 0 0 0 0 0 0 8.2995 14.8890 3.0259 H 0 0 0 0 0 0 9.0668 16.4644 3.1798 H 0 0 0 0 0 0 7.3393 16.3187 3.4797 H 0 0 0 0 0 0 6.3052 17.9312 -2.4631 H 0 0 0 0 0 0 8.0467 18.0366 -2.6888 H 0 0 0 0 0 0 7.2219 16.5312 -3.0738 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 3 1 0 0 0 2 39 1 0 0 0 2 40 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 7 2 0 0 0 7 8 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 44 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 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 48 1 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 1 0 0 0 25 51 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 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03973899 > 35.3747 > 0.000107924 > 1 $$$$ ZINC03974015 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -5.8772 -3.3963 -3.6417 C 0 0 0 0 0 0 -7.0442 -2.5961 -3.0872 C 0 0 0 0 0 0 -6.9209 -1.7623 -2.1077 N 0 0 0 0 0 0 -5.7205 -1.5537 -1.5165 N 0 0 0 0 0 0 -5.5144 -0.7183 -0.4863 C 0 0 0 0 0 0 -6.4083 -0.0488 0.0275 O 0 0 0 0 0 0 -4.0890 -0.6020 0.0550 C 0 0 0 0 0 0 -2.9114 -1.8080 -0.6380 S 0 0 0 0 0 0 -1.3550 -1.3247 0.1979 C 0 0 0 0 0 0 -1.2793 -0.3559 1.0612 N 0 0 0 0 0 0 -0.0538 -0.0701 1.6682 C 0 0 0 0 0 0 0.0232 0.9818 2.6036 C 0 0 0 0 0 0 1.2468 1.2854 3.2315 C 0 0 0 0 0 0 2.4008 0.5379 2.9276 C 0 0 0 0 0 0 2.3299 -0.5142 1.9939 C 0 0 0 0 0 0 1.1029 -0.8182 1.3643 C 0 0 0 0 0 0 0.9899 -1.9289 0.3615 C 0 0 0 0 0 0 1.9865 -2.6031 0.0822 O 0 0 0 0 0 0 -0.2407 -2.1251 -0.1897 N 0 0 0 0 0 0 -0.3645 -3.1446 -1.1827 C 0 0 0 0 0 0 -0.5738 -4.4879 -0.8005 C 0 0 0 0 0 0 -0.7256 -5.4881 -1.7801 C 0 0 0 0 0 0 -0.6692 -5.1592 -3.1575 C 0 0 0 0 0 0 -0.4528 -3.8175 -3.5285 C 0 0 0 0 0 0 -0.2971 -2.8139 -2.5541 C 0 0 0 0 0 0 -0.8159 -6.0711 -4.1793 O 0 0 0 0 0 0 -0.9388 -7.4442 -3.8382 C 0 0 0 0 0 0 -8.3924 -2.7739 -3.6923 C 0 0 0 0 0 0 -8.5891 -3.6439 -4.7892 C 0 0 0 0 0 0 -9.8638 -3.8109 -5.3600 C 0 0 0 0 0 0 -10.9818 -3.1102 -4.8485 C 0 0 0 0 0 0 -10.8064 -2.2359 -3.7532 C 0 0 0 0 0 0 -9.5170 -2.0762 -3.1867 C 0 0 0 0 0 0 -11.9295 -1.5778 -3.2942 O 0 0 0 0 0 0 -11.7939 -0.6845 -2.1987 C 0 0 0 0 0 0 -12.2571 -3.2282 -5.3609 O 0 0 0 0 0 0 -12.4683 -4.0955 -6.4643 C 0 0 0 0 0 0 -6.0791 -4.4647 -3.5614 H 0 0 0 0 0 0 -5.7231 -3.1620 -4.6952 H 0 0 0 0 0 0 -4.9254 -3.2236 -3.1434 H 0 0 0 0 0 0 -4.9453 -2.0807 -1.8888 H 0 0 0 0 0 0 -4.1211 -0.7174 1.1388 H 0 0 0 0 0 0 -3.7299 0.4073 -0.1476 H 0 0 0 0 0 0 -0.8579 1.5600 2.8437 H 0 0 0 0 0 0 1.2992 2.0927 3.9475 H 0 0 0 0 0 0 3.3397 0.7708 3.4093 H 0 0 0 0 0 0 3.2168 -1.0871 1.7603 H 0 0 0 0 0 0 -0.6178 -4.7574 0.2451 H 0 0 0 0 0 0 -0.8841 -6.5022 -1.4474 H 0 0 0 0 0 0 -0.4008 -3.5589 -4.5761 H 0 0 0 0 0 0 -0.1280 -1.7929 -2.8650 H 0 0 0 0 0 0 -0.0718 -7.7952 -3.2768 H 0 0 0 0 0 0 -1.8447 -7.6315 -3.2603 H 0 0 0 0 0 0 -1.0020 -8.0371 -4.7506 H 0 0 0 0 0 0 -7.7697 -4.2008 -5.2168 H 0 0 0 0 0 0 -9.9578 -4.4869 -6.1953 H 0 0 0 0 0 0 -9.3785 -1.4099 -2.3496 H 0 0 0 0 0 0 -11.4431 -1.2002 -1.3038 H 0 0 0 0 0 0 -11.1150 0.1364 -2.4341 H 0 0 0 0 0 0 -12.7664 -0.2503 -1.9675 H 0 0 0 0 0 0 -13.5217 -4.0704 -6.7429 H 0 0 0 0 0 0 -11.8902 -3.7820 -7.3344 H 0 0 0 0 0 0 -12.2186 -5.1274 -6.2140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 19 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 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 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 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC03974015 > 41.425 > 8.42309e-05 > 1 $$$$ ZINC03974031 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.0640 2.3227 -3.9075 C 0 0 0 0 0 0 0.3017 1.7818 -3.5183 C 0 0 0 0 0 0 0.4653 0.8588 -2.6288 N 0 0 0 0 0 0 -0.5965 0.3168 -1.9861 N 0 0 0 0 0 0 -0.5125 -0.6343 -1.0428 C 0 0 0 0 0 0 0.5532 -1.1161 -0.6641 O 0 0 0 0 0 0 -1.8191 -1.1360 -0.4268 C 0 0 0 0 0 0 -3.2976 -0.1785 -0.8942 S 0 0 0 0 0 0 -4.6204 -1.0941 -0.0188 C 0 0 0 0 0 0 -4.3948 -2.1334 0.7286 N 0 0 0 0 0 0 -5.4623 -2.7573 1.3791 C 0 0 0 0 0 0 -5.2124 -3.8845 2.1881 C 0 0 0 0 0 0 -6.2722 -4.5271 2.8573 C 0 0 0 0 0 0 -7.5883 -4.0455 2.7213 C 0 0 0 0 0 0 -7.8440 -2.9198 1.9144 C 0 0 0 0 0 0 -6.7812 -2.2758 1.2434 C 0 0 0 0 0 0 -7.0157 -1.0767 0.3719 C 0 0 0 0 0 0 -8.1604 -0.6312 0.2416 O 0 0 0 0 0 0 -5.9179 -0.5442 -0.2348 N 0 0 0 0 0 0 -6.1207 0.5670 -1.1094 C 0 0 0 0 0 0 -6.1905 1.8780 -0.5892 C 0 0 0 0 0 0 -6.3611 2.9757 -1.4546 C 0 0 0 0 0 0 -6.4655 2.7780 -2.8541 C 0 0 0 0 0 0 -6.4019 1.4656 -3.3626 C 0 0 0 0 0 0 -6.2348 0.3642 -2.5024 C 0 0 0 0 0 0 -6.6249 3.7931 -3.7712 O 0 0 0 0 0 0 -6.7843 5.1171 -3.2831 C 0 0 0 0 0 0 1.5112 2.3335 -4.1862 C 0 0 0 0 0 0 1.4158 3.4181 -5.0923 C 0 0 0 0 0 0 2.5625 3.9380 -5.7241 C 0 0 0 0 0 0 3.8347 3.3778 -5.4742 C 0 0 0 0 0 0 3.9423 2.3086 -4.5651 C 0 0 0 0 0 0 2.7959 1.7908 -3.9317 C 0 0 0 0 0 0 4.9791 3.8706 -6.0556 O 0 0 0 0 0 0 5.1016 3.9465 -7.3987 C 0 0 0 0 0 0 4.2660 3.6007 -8.2336 O 0 0 0 0 0 0 6.4408 4.5287 -7.8223 C 0 0 0 0 0 0 -1.1263 3.3893 -3.6907 H 0 0 0 0 0 0 -1.2329 2.1874 -4.9762 H 0 0 0 0 0 0 -1.9043 1.8538 -3.3995 H 0 0 0 0 0 0 -1.5023 0.6756 -2.2473 H 0 0 0 0 0 0 -1.9567 -2.1762 -0.7228 H 0 0 0 0 0 0 -1.7154 -1.1244 0.6586 H 0 0 0 0 0 0 -4.2051 -4.2602 2.2990 H 0 0 0 0 0 0 -6.0741 -5.3905 3.4758 H 0 0 0 0 0 0 -8.4016 -4.5385 3.2345 H 0 0 0 0 0 0 -8.8552 -2.5511 1.8096 H 0 0 0 0 0 0 -6.1147 2.0476 0.4753 H 0 0 0 0 0 0 -6.4093 3.9614 -1.0182 H 0 0 0 0 0 0 -6.4880 1.3050 -4.4273 H 0 0 0 0 0 0 -6.1932 -0.6326 -2.9175 H 0 0 0 0 0 0 -7.6532 5.1993 -2.6285 H 0 0 0 0 0 0 -5.8952 5.4545 -2.7489 H 0 0 0 0 0 0 -6.9401 5.7938 -4.1232 H 0 0 0 0 0 0 0.4653 3.8739 -5.3225 H 0 0 0 0 0 0 2.4619 4.7658 -6.4112 H 0 0 0 0 0 0 4.9099 1.8781 -4.3523 H 0 0 0 0 0 0 2.9189 0.9651 -3.2446 H 0 0 0 0 0 0 6.5656 5.5282 -7.4070 H 0 0 0 0 0 0 7.2545 3.8970 -7.4677 H 0 0 0 0 0 0 6.4981 4.5930 -8.9087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 19 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 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 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 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03974031 > 34.7468 > 0.000113834 > 1 $$$$ ZINC03974207 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.4049 4.7506 -3.9891 C 0 0 0 0 0 0 1.3089 3.9232 -2.7238 C 0 0 0 0 0 0 0.9220 4.5279 -1.5102 C 0 0 0 0 0 0 0.8381 3.7600 -0.3331 C 0 0 0 0 0 0 1.1418 2.3821 -0.3654 C 0 0 0 0 0 0 1.5289 1.7765 -1.5797 C 0 0 0 0 0 0 1.6132 2.5467 -2.7552 C 0 0 0 0 0 0 1.0735 1.6138 0.8170 N 0 0 0 0 0 0 2.0936 1.0281 1.4731 C 0 0 0 0 0 0 1.6319 0.3348 2.5238 N 0 0 0 0 0 0 0.2528 0.4964 2.5366 N 0 0 0 0 0 0 -0.0360 1.2676 1.4861 C 0 0 0 0 0 0 -1.6594 1.7634 1.0017 S 0 0 0 0 0 0 -2.6138 1.0036 2.3635 C 0 0 0 0 0 0 -4.1237 1.2329 2.2921 C 0 0 0 0 0 0 -4.8384 0.8660 3.2229 O 0 0 0 0 0 0 -4.5991 1.8323 1.1907 N 0 0 0 0 0 0 -5.9069 2.1071 0.9677 N 0 0 0 0 0 0 -6.2896 2.6969 -0.1161 C 0 0 0 0 0 0 -5.3240 3.1238 -1.2085 C 0 0 0 0 0 0 -7.7429 2.9651 -0.2914 C 0 0 0 0 0 0 -8.2293 3.6030 -1.4591 C 0 0 0 0 0 0 -9.6039 3.8558 -1.6227 C 0 0 0 0 0 0 -10.5097 3.4738 -0.6204 C 0 0 0 0 0 0 -10.0635 2.8385 0.5519 C 0 0 0 0 0 0 -8.6781 2.5882 0.7079 C 0 0 0 0 0 0 -11.0317 2.5026 1.4765 O 0 0 0 0 0 0 -10.6154 1.8573 2.6722 C 0 0 0 0 0 0 -11.8405 3.7125 -0.7663 O 0 0 0 0 0 0 3.5134 1.0894 1.1251 C 0 0 0 0 0 0 4.1221 2.2837 0.6904 C 0 0 0 0 0 0 5.4860 2.2625 0.3607 C 0 0 0 0 0 0 6.2446 1.1541 0.4411 N 0 0 0 0 0 0 5.6662 0.0161 0.8677 C 0 0 0 0 0 0 4.3099 -0.0675 1.2157 C 0 0 0 0 0 0 2.4151 5.1436 -4.1062 H 0 0 0 0 0 0 1.1669 4.1492 -4.8670 H 0 0 0 0 0 0 0.7108 5.5911 -3.9609 H 0 0 0 0 0 0 0.6895 5.5828 -1.4765 H 0 0 0 0 0 0 0.5414 4.2328 0.5924 H 0 0 0 0 0 0 1.7663 0.7227 -1.6154 H 0 0 0 0 0 0 1.9145 2.0761 -3.6804 H 0 0 0 0 0 0 -2.4357 -0.0721 2.3731 H 0 0 0 0 0 0 -2.2549 1.3954 3.3158 H 0 0 0 0 0 0 -3.9471 2.1106 0.4722 H 0 0 0 0 0 0 -5.5745 2.6320 -2.1487 H 0 0 0 0 0 0 -5.3829 4.2009 -1.3660 H 0 0 0 0 0 0 -4.2789 2.8963 -1.0081 H 0 0 0 0 0 0 -7.5641 3.9108 -2.2508 H 0 0 0 0 0 0 -9.9657 4.3427 -2.5164 H 0 0 0 0 0 0 -8.3183 2.1016 1.6015 H 0 0 0 0 0 0 -10.1338 0.9010 2.4632 H 0 0 0 0 0 0 -9.9351 2.4855 3.2491 H 0 0 0 0 0 0 -11.4863 1.6571 3.2962 H 0 0 0 0 0 0 -12.2862 3.3866 0.0047 H 0 0 0 0 0 0 3.5644 3.2045 0.6127 H 0 0 0 0 0 0 5.9817 3.1605 0.0227 H 0 0 0 0 0 0 6.3029 -0.8542 0.9285 H 0 0 0 0 0 0 3.8867 -1.0021 1.5556 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 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 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 20 47 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 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03974207 > -34.3358 > 7.67731e-05 > 1 $$$$ ZINC03974249 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -7.8497 6.0308 4.9951 C 0 0 0 0 0 0 -7.7057 4.7327 4.1989 C 0 0 0 0 0 0 -7.2384 5.0567 2.8974 O 0 0 0 0 0 0 -7.0580 4.0344 1.9926 C 0 0 0 0 0 0 -6.6357 4.3996 0.6989 C 0 0 0 0 0 0 -6.4252 3.4250 -0.2943 C 0 0 0 0 0 0 -6.6341 2.0626 0.0018 C 0 0 0 0 0 0 -7.0557 1.6842 1.2930 C 0 0 0 0 0 0 -7.2673 2.6630 2.2832 C 0 0 0 0 0 0 -6.4359 1.0804 -0.9932 N 0 0 0 0 0 0 -7.3667 0.2880 -1.5628 C 0 0 0 0 0 0 -6.7866 -0.5593 -2.4233 N 0 0 0 0 0 0 -5.4267 -0.2857 -2.4028 N 0 0 0 0 0 0 -5.2607 0.7037 -1.5226 C 0 0 0 0 0 0 -3.7130 1.4257 -1.0757 S 0 0 0 0 0 0 -2.6084 0.4184 -2.1280 C 0 0 0 0 0 0 -1.1224 0.7563 -2.0046 C 0 0 0 0 0 0 -0.3012 0.1393 -2.6807 O 0 0 0 0 0 0 -0.7861 1.7295 -1.1454 N 0 0 0 0 0 0 0.4809 2.1510 -0.9165 N 0 0 0 0 0 0 0.7268 3.0979 -0.0728 C 0 0 0 0 0 0 -0.3625 3.8037 0.7166 C 0 0 0 0 0 0 2.1437 3.5074 0.1265 C 0 0 0 0 0 0 2.4822 4.5353 1.0408 C 0 0 0 0 0 0 3.8226 4.9207 1.2279 C 0 0 0 0 0 0 4.8417 4.2829 0.5028 C 0 0 0 0 0 0 4.5435 3.2588 -0.4133 C 0 0 0 0 0 0 3.1915 2.8775 -0.5950 C 0 0 0 0 0 0 5.6149 2.6950 -1.0763 O 0 0 0 0 0 0 5.3488 1.6575 -2.0102 C 0 0 0 0 0 0 6.1410 4.6459 0.6744 O 0 0 0 0 0 0 -8.8075 0.2819 -1.3116 C 0 0 0 0 0 0 -9.5086 -0.9378 -1.2391 C 0 0 0 0 0 0 -10.8930 -0.9166 -0.9881 C 0 0 0 0 0 0 -11.5280 0.3262 -0.8272 C 0 0 0 0 0 0 -10.8712 1.4993 -0.9011 N 0 0 0 0 0 0 -9.5448 1.4721 -1.1449 C 0 0 0 0 0 0 -8.5582 6.7059 4.5146 H 0 0 0 0 0 0 -8.2075 5.8324 6.0054 H 0 0 0 0 0 0 -6.8937 6.5488 5.0728 H 0 0 0 0 0 0 -8.6716 4.2281 4.1429 H 0 0 0 0 0 0 -7.0006 4.0700 4.7029 H 0 0 0 0 0 0 -6.4749 5.4428 0.4687 H 0 0 0 0 0 0 -6.1039 3.7289 -1.2803 H 0 0 0 0 0 0 -7.2203 0.6428 1.5299 H 0 0 0 0 0 0 -7.5907 2.3353 3.2592 H 0 0 0 0 0 0 -2.8982 0.5382 -3.1724 H 0 0 0 0 0 0 -2.7372 -0.6356 -1.8798 H 0 0 0 0 0 0 -1.5191 2.1896 -0.6258 H 0 0 0 0 0 0 -0.1963 3.6786 1.7867 H 0 0 0 0 0 0 -0.3572 4.8717 0.4979 H 0 0 0 0 0 0 -1.3724 3.4512 0.5163 H 0 0 0 0 0 0 1.7269 5.0482 1.6157 H 0 0 0 0 0 0 4.0712 5.7055 1.9272 H 0 0 0 0 0 0 2.9447 2.0933 -1.2942 H 0 0 0 0 0 0 4.8795 0.7980 -1.5295 H 0 0 0 0 0 0 4.7131 2.0069 -2.8251 H 0 0 0 0 0 0 6.2870 1.3171 -2.4483 H 0 0 0 0 0 0 6.6761 4.1090 0.1047 H 0 0 0 0 0 0 -8.9926 -1.8783 -1.3693 H 0 0 0 0 0 0 -11.4591 -1.8343 -0.9253 H 0 0 0 0 0 0 -12.5894 0.3798 -0.6346 H 0 0 0 0 0 0 -9.0639 2.4365 -1.2105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 14 1 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 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 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 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 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 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 63 1 0 0 0 M END > ZINC03974249 > -15.7775 > 7.87108e-05 > 1 $$$$ ZINC03974253 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -12.7036 0.1207 2.5989 C 0 0 0 0 0 0 -11.9152 0.0184 1.2923 C 0 0 0 0 0 0 -11.2182 1.2400 1.0945 O 0 0 0 0 0 0 -10.4581 1.3838 -0.0448 C 0 0 0 0 0 0 -9.8226 2.6275 -0.2305 C 0 0 0 0 0 0 -9.0255 2.8693 -1.3650 C 0 0 0 0 0 0 -8.8527 1.8576 -2.3316 C 0 0 0 0 0 0 -9.4825 0.6083 -2.1565 C 0 0 0 0 0 0 -10.2811 0.3716 -1.0210 C 0 0 0 0 0 0 -8.0639 2.0971 -3.4781 N 0 0 0 0 0 0 -8.4753 2.1568 -4.7610 C 0 0 0 0 0 0 -7.4263 2.3431 -5.5732 N 0 0 0 0 0 0 -6.2997 2.4121 -4.7665 N 0 0 0 0 0 0 -6.7305 2.2525 -3.5136 C 0 0 0 0 0 0 -5.7054 2.2200 -2.0766 S 0 0 0 0 0 0 -4.0820 2.4904 -2.8724 C 0 0 0 0 0 0 -2.8969 2.5304 -1.9075 C 0 0 0 0 0 0 -1.7719 2.7844 -2.3327 O 0 0 0 0 0 0 -3.1502 2.2864 -0.6137 N 0 0 0 0 0 0 -2.2109 2.2737 0.3618 N 0 0 0 0 0 0 -2.5419 2.1317 1.6022 C 0 0 0 0 0 0 -3.9832 1.9947 2.0635 C 0 0 0 0 0 0 -1.4600 2.1144 2.6259 C 0 0 0 0 0 0 -1.6472 1.3605 3.8114 C 0 0 0 0 0 0 -0.6625 1.3224 4.8172 C 0 0 0 0 0 0 0.5340 2.0411 4.6562 C 0 0 0 0 0 0 0.7435 2.7913 3.4863 C 0 0 0 0 0 0 -0.2346 2.8296 2.4734 C 0 0 0 0 0 0 0.0483 3.5797 1.3663 O 0 0 0 0 0 0 -9.8412 2.0238 -5.2669 C 0 0 0 0 0 0 -10.0908 1.3026 -6.4510 C 0 0 0 0 0 0 -11.4148 1.1823 -6.9120 C 0 0 0 0 0 0 -12.4414 1.7962 -6.1752 C 0 0 0 0 0 0 -12.2159 2.4941 -5.0459 N 0 0 0 0 0 0 -10.9441 2.6083 -4.6113 C 0 0 0 0 0 0 -12.0376 0.2978 3.4436 H 0 0 0 0 0 0 -13.4191 0.9423 2.5588 H 0 0 0 0 0 0 -13.2576 -0.7974 2.7945 H 0 0 0 0 0 0 -12.6008 -0.1682 0.4641 H 0 0 0 0 0 0 -11.2136 -0.8151 1.3519 H 0 0 0 0 0 0 -9.9531 3.4051 0.5082 H 0 0 0 0 0 0 -8.5503 3.8321 -1.4877 H 0 0 0 0 0 0 -9.3580 -0.1733 -2.8924 H 0 0 0 0 0 0 -10.7478 -0.5964 -0.9222 H 0 0 0 0 0 0 -4.1036 3.4312 -3.4234 H 0 0 0 0 0 0 -3.9000 1.6985 -3.5997 H 0 0 0 0 0 0 -4.1033 2.1053 -0.3332 H 0 0 0 0 0 0 -4.1961 2.7259 2.8438 H 0 0 0 0 0 0 -4.1691 1.0030 2.4744 H 0 0 0 0 0 0 -4.7251 2.1528 1.2831 H 0 0 0 0 0 0 -2.5493 0.7906 3.9695 H 0 0 0 0 0 0 -0.8251 0.7402 5.7130 H 0 0 0 0 0 0 1.2930 2.0164 5.4248 H 0 0 0 0 0 0 1.6646 3.3416 3.3591 H 0 0 0 0 0 0 -0.5570 3.3893 0.6551 H 0 0 0 0 0 0 -9.2795 0.8431 -6.9975 H 0 0 0 0 0 0 -11.6396 0.6351 -7.8156 H 0 0 0 0 0 0 -13.4689 1.7252 -6.5005 H 0 0 0 0 0 0 -10.8105 3.1893 -3.7111 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 1 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 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 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 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 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 M END > ZINC03974253 > -0.421696 > 0.000131256 > 1 $$$$ ZINC03974982 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.5445 -1.2438 1.4347 C 0 0 0 0 0 0 -2.5382 -2.2715 0.9539 C 0 0 0 0 0 0 -2.8418 -3.6460 1.0437 C 0 0 0 0 0 0 -1.9155 -4.6060 0.5974 C 0 0 0 0 0 0 -0.6833 -4.1924 0.0602 C 0 0 0 0 0 0 -0.3765 -2.8210 -0.0307 C 0 0 0 0 0 0 -1.3028 -1.8448 0.4163 C 0 0 0 0 0 0 -1.0755 -0.4859 0.3643 O 0 0 0 0 0 0 0.1346 -0.0200 -0.2154 C 0 0 0 0 0 0 0.1525 1.5185 -0.1702 C 0 0 1 0 0 0 -0.2654 1.8561 0.7799 H 0 0 0 0 0 0 1.5812 2.0693 -0.3414 C 0 0 0 0 0 0 1.6374 3.5176 -0.1602 N 0 0 0 0 0 0 1.5262 4.5070 -1.1237 C 0 0 0 0 0 0 1.5228 5.7061 -0.5353 C 0 0 0 0 0 0 1.6247 5.5168 0.8217 N 0 0 0 0 0 0 1.5947 6.2300 1.5315 H 0 0 0 0 0 0 1.6668 4.1560 1.0756 C 0 0 0 0 0 0 1.7124 3.5741 2.2281 N 0 0 0 0 0 0 1.7125 4.5188 3.2995 N 0 0 0 0 0 0 1.5069 3.9703 4.4262 C 0 0 0 0 0 0 1.4556 4.6929 5.7164 C 0 0 0 0 0 0 1.6641 6.0889 5.7874 C 0 0 0 0 0 0 1.6108 6.7577 7.0247 C 0 0 0 0 0 0 1.3484 6.0352 8.2041 C 0 0 0 0 0 0 1.1372 4.6379 8.1581 C 0 0 0 0 0 0 1.1938 3.9798 6.9069 C 0 0 0 0 0 0 0.8625 3.8779 9.3947 N 0 3 0 0 0 0 0.6892 2.6668 9.3025 O 0 0 0 0 0 0 0.8208 4.4928 10.4555 O 0 5 0 0 0 0 1.4090 6.9035 -1.2119 N 0 0 0 0 0 0 1.2829 6.8715 -2.6205 C 0 0 0 0 0 0 1.1666 7.9138 -3.2691 O 0 0 0 0 0 0 1.2876 5.6030 -3.2521 N 0 0 0 0 0 0 1.3866 4.3615 -2.5728 C 0 0 0 0 0 0 1.3380 3.2787 -3.1662 O 0 0 0 0 0 0 1.1310 5.5947 -4.6923 C 0 0 0 0 0 0 1.3990 8.1985 -0.5872 C 0 0 0 0 0 0 -0.6318 2.0145 -1.2432 O 0 0 0 0 0 0 -3.8045 -0.5650 0.6218 H 0 0 0 0 0 0 -4.4605 -1.7124 1.7941 H 0 0 0 0 0 0 -3.1193 -0.6543 2.2472 H 0 0 0 0 0 0 -3.7870 -3.9700 1.4543 H 0 0 0 0 0 0 -2.1511 -5.6582 0.6669 H 0 0 0 0 0 0 0.0288 -4.9284 -0.2833 H 0 0 0 0 0 0 0.5793 -2.5461 -0.4480 H 0 0 0 0 0 0 0.2549 -0.3802 -1.2386 H 0 0 0 0 0 0 0.9657 -0.4069 0.3764 H 0 0 0 0 0 0 2.2301 1.6144 0.4093 H 0 0 0 0 0 0 2.0123 1.7721 -1.2965 H 0 0 0 0 0 0 1.3506 2.8882 4.4933 H 0 0 0 0 0 0 1.8682 6.6530 4.8880 H 0 0 0 0 0 0 1.7720 7.8255 7.0694 H 0 0 0 0 0 0 1.3097 6.5576 9.1497 H 0 0 0 0 0 0 1.0330 2.9116 6.8635 H 0 0 0 0 0 0 0.0822 5.8140 -4.8970 H 0 0 0 0 0 0 1.7863 6.3609 -5.1107 H 0 0 0 0 0 0 1.4178 4.6286 -5.1077 H 0 0 0 0 0 0 2.2277 8.7711 -1.0081 H 0 0 0 0 0 0 0.4350 8.6595 -0.8108 H 0 0 0 0 0 0 1.5272 8.0726 0.4865 H 0 0 0 0 0 0 -0.1351 1.9358 -2.0469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 39 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 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 20 21 2 0 0 0 21 22 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 54 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 1 0 0 0 31 38 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 37 1 0 0 0 35 36 2 0 0 0 37 56 1 0 0 0 37 57 1 0 0 0 37 58 1 0 0 0 38 59 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 39 62 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC03974982 > 10_R_39_9_12_11 > 13.7789 > 4.47447e-05 > 1 > 10_R_39_9_12_11 $$$$ ZINC03975388 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.9905 3.3878 -2.7832 C 0 0 0 0 0 0 0.7820 3.8419 -1.9771 C 0 0 0 0 0 0 0.2690 3.1173 -1.1296 O 0 0 0 0 0 0 0.3093 5.1160 -2.2742 N 0 0 0 0 0 0 -1.2618 5.6920 -1.9129 S 0 0 0 0 0 0 -1.2335 7.1501 -2.1075 O 0 0 0 0 0 0 -2.2281 4.8731 -2.6577 O 0 0 0 0 0 0 -1.4762 5.3785 -0.1619 C 0 0 0 0 0 0 -2.2539 4.2879 0.2746 C 0 0 0 0 0 0 -2.5113 4.1190 1.6496 C 0 0 0 0 0 0 -2.0180 5.0610 2.5774 C 0 0 0 0 0 0 -1.1977 6.1263 2.1358 C 0 0 0 0 0 0 -0.9271 6.2849 0.7638 C 0 0 0 0 0 0 -2.3586 4.9220 3.9427 N 0 0 0 0 0 0 -2.8692 5.8987 4.7080 C 0 0 0 0 0 0 -3.0796 7.0409 4.2865 O 0 0 0 0 0 0 -3.2136 5.5022 6.1164 C 0 0 0 0 0 0 -3.9801 4.3303 6.3258 C 0 0 0 0 0 0 -4.3553 3.9351 7.6238 C 0 0 0 0 0 0 -3.9718 4.7104 8.7319 C 0 0 0 0 0 0 -3.2136 5.8795 8.5408 C 0 0 0 0 0 0 -2.8343 6.2849 7.2446 C 0 0 0 0 0 0 -1.8354 7.7418 7.1006 S 0 0 0 0 0 0 -3.0020 9.0709 6.7441 C 0 0 0 0 0 0 -4.2203 8.9025 6.7167 O 0 0 0 0 0 0 -2.3736 10.4179 6.3863 C 0 0 0 0 0 0 -3.0434 11.1334 5.1916 C 0 0 0 0 0 0 -3.0109 10.3591 3.8520 C 0 0 0 0 0 0 -4.3928 9.7806 3.4506 C 0 0 0 0 0 0 -4.3752 8.8591 2.2839 N 0 3 0 0 0 0 -3.6370 9.1610 1.1799 C 0 0 0 0 0 0 -3.6642 8.3327 0.0362 C 0 0 0 0 0 0 -4.4749 7.1814 0.0426 C 0 0 0 0 0 0 -5.2401 6.8883 1.1879 C 0 0 0 0 0 0 -5.1755 7.7583 2.2984 C 0 0 0 0 0 0 2.8260 4.0743 -2.6471 H 0 0 0 0 0 0 2.3090 2.3964 -2.4592 H 0 0 0 0 0 0 1.7448 3.3342 -3.8438 H 0 0 0 0 0 0 0.7104 5.6446 -3.0433 H 0 0 0 0 0 0 -2.6534 3.5933 -0.4511 H 0 0 0 0 0 0 -3.1182 3.2852 1.9731 H 0 0 0 0 0 0 -0.7872 6.8343 2.8422 H 0 0 0 0 0 0 -0.3269 7.1105 0.4100 H 0 0 0 0 0 0 -2.3035 3.9996 4.3501 H 0 0 0 0 0 0 -4.3040 3.7280 5.4890 H 0 0 0 0 0 0 -4.9430 3.0394 7.7725 H 0 0 0 0 0 0 -4.2586 4.4094 9.7299 H 0 0 0 0 0 0 -2.9182 6.4674 9.3983 H 0 0 0 0 0 0 -2.4284 11.0526 7.2714 H 0 0 0 0 0 0 -1.3122 10.2733 6.1816 H 0 0 0 0 0 0 -4.0670 11.4070 5.4549 H 0 0 0 0 0 0 -2.5262 12.0846 5.0551 H 0 0 0 0 0 0 -2.6681 11.0535 3.0849 H 0 0 0 0 0 0 -2.2600 9.5680 3.8937 H 0 0 0 0 0 0 -4.8216 9.2321 4.2877 H 0 0 0 0 0 0 -5.0918 10.5798 3.2030 H 0 0 0 0 0 0 -3.0516 10.0655 1.2117 H 0 0 0 0 0 0 -3.0745 8.5744 -0.8422 H 0 0 0 0 0 0 -4.5097 6.5323 -0.8252 H 0 0 0 0 0 0 -5.8718 6.0087 1.2094 H 0 0 0 0 0 0 -5.7416 7.5869 3.2026 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 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 39 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 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 1 0 0 0 14 44 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 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 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 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 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M CHG 1 30 1 M END > ZINC03975388 > 3.53397 > 0.000140805 > 1 $$$$ ZINC03975521 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.2680 -1.5018 -4.8767 C 0 0 0 0 0 0 1.2048 -1.0772 -4.0381 O 0 0 0 0 0 0 1.2879 0.1683 -3.4502 C 0 0 0 0 0 0 2.3848 1.0466 -3.6282 C 0 0 0 0 0 0 2.4066 2.3018 -2.9953 C 0 0 0 0 0 0 1.3364 2.7067 -2.1711 C 0 0 0 0 0 0 0.2416 1.8367 -2.0002 C 0 0 0 0 0 0 0.2062 0.5677 -2.6319 C 0 0 0 0 0 0 -0.8372 -0.3249 -2.4931 O 0 0 0 0 0 0 -1.9550 0.0580 -1.7062 C 0 0 0 0 0 0 1.3302 4.0000 -1.4618 C 0 0 0 0 0 0 2.3611 4.6015 -0.8204 C 0 0 0 0 0 0 2.0826 5.9046 -0.1876 C 0 0 0 0 0 0 0.9488 6.2718 0.1207 O 0 0 0 0 0 0 3.1618 6.6617 0.0497 N 0 0 0 0 0 0 3.1731 7.8321 0.7328 N 0 0 0 0 0 0 4.3128 8.4235 0.8149 C 0 0 0 0 0 0 4.5306 9.6946 1.5424 C 0 0 0 0 0 0 3.4215 10.4261 2.0326 C 0 0 0 0 0 0 3.6050 11.6570 2.6880 C 0 0 0 0 0 0 4.8906 12.1843 2.8649 C 0 0 0 0 0 0 6.0022 11.4695 2.3915 C 0 0 0 0 0 0 5.8391 10.2251 1.7432 C 0 0 0 0 0 0 7.0557 9.5231 1.3011 N 0 3 0 0 0 0 7.8622 10.1509 0.6209 O 0 0 0 0 0 0 7.2323 8.3625 1.6632 O 0 5 0 0 0 0 3.5833 3.9085 -0.7045 N 0 0 0 0 0 0 4.8331 4.3205 -0.9678 C 0 0 0 0 0 0 5.1242 5.4499 -1.3566 O 0 0 0 0 0 0 5.8796 3.2492 -0.8633 C 0 0 0 0 0 0 5.7930 2.2342 0.1196 C 0 0 0 0 0 0 6.7887 1.2411 0.2063 C 0 0 0 0 0 0 7.8825 1.2592 -0.6798 C 0 0 0 0 0 0 7.9856 2.2757 -1.6482 C 0 0 0 0 0 0 6.9904 3.2689 -1.7355 C 0 0 0 0 0 0 2.3894 -0.8379 -5.7337 H 0 0 0 0 0 0 3.2087 -1.5629 -4.3280 H 0 0 0 0 0 0 2.0458 -2.4973 -5.2608 H 0 0 0 0 0 0 3.2247 0.7835 -4.2517 H 0 0 0 0 0 0 3.2457 2.9601 -3.1673 H 0 0 0 0 0 0 -0.5664 2.1646 -1.3644 H 0 0 0 0 0 0 -1.6707 0.2323 -0.6676 H 0 0 0 0 0 0 -2.4374 0.9513 -2.1054 H 0 0 0 0 0 0 -2.6917 -0.7451 -1.7148 H 0 0 0 0 0 0 0.3780 4.5157 -1.4990 H 0 0 0 0 0 0 4.0530 6.3644 -0.3396 H 0 0 0 0 0 0 5.1724 7.9710 0.3195 H 0 0 0 0 0 0 2.4131 10.0592 1.9038 H 0 0 0 0 0 0 5.0121 13.1334 3.3658 H 0 0 0 0 0 0 6.9912 11.8755 2.5344 H 0 0 0 0 0 0 3.4905 2.9181 -0.5485 H 0 0 0 0 0 0 4.9747 2.2147 0.8253 H 0 0 0 0 0 0 6.7187 0.4702 0.9603 H 0 0 0 0 0 0 8.6489 0.5010 -0.6089 H 0 0 0 0 0 0 8.8313 2.2998 -2.3203 H 0 0 0 0 0 0 7.0802 4.0532 -2.4750 H 0 0 0 0 0 0 2.5326 12.3516 3.1513 O 0 5 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 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 10 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 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 57 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 2 0 0 0 24 26 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 M CHG 3 24 1 26 -1 57 -1 M END > ZINC03975521 > 8.44145 > 7.34166e-05 > 1 $$$$ ZINC03976455 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -2.9512 2.4654 -2.5543 C 0 0 0 0 0 0 -3.5651 1.1891 -2.4909 O 0 0 0 0 0 0 -4.5319 0.9262 -3.4325 C 0 0 0 0 0 0 -4.9967 1.8096 -4.4523 C 0 0 0 0 0 0 -5.9550 1.1146 -5.1402 C 0 0 0 0 0 0 -6.0563 -0.1352 -4.5520 N 0 0 0 0 0 0 -6.6859 -0.8862 -4.8390 H 0 0 0 0 0 0 -5.1832 -0.2708 -3.4937 C 0 0 0 0 0 0 -5.0663 -1.4576 -2.6971 C 0 0 0 0 0 0 -5.6627 -2.6758 -2.6848 C 0 0 0 0 0 0 -5.4097 -3.8065 -1.7683 C 0 0 0 0 0 0 -6.2583 -4.8288 -2.1654 C 0 0 0 0 0 0 -6.2963 -6.0768 -1.5306 C 0 0 0 0 0 0 -5.4283 -6.2777 -0.4399 C 0 0 0 0 0 0 -4.5560 -5.2439 0.0028 C 0 0 0 0 0 0 -4.5300 -3.9883 -0.6702 C 0 0 0 0 0 0 -3.6173 -2.9252 -0.2229 C 0 0 0 0 0 0 -2.3077 -2.8428 -0.7378 C 0 0 0 0 0 0 -1.4453 -1.8052 -0.3362 C 0 0 0 0 0 0 -1.8760 -0.8309 0.5917 C 0 0 0 0 0 0 -3.1881 -0.9198 1.1137 C 0 0 0 0 0 0 -4.0461 -1.9614 0.7122 C 0 0 0 0 0 0 -0.9357 0.2501 1.0022 C 0 0 0 0 0 0 0.2455 0.2926 0.6529 O 0 0 0 0 0 0 -1.5035 1.1658 1.8074 O 0 0 0 0 0 0 -0.7287 2.2584 2.2679 C 0 0 0 0 0 0 -3.6552 -5.4175 1.0934 N 0 0 0 0 0 0 -3.6590 -6.3176 2.0923 C 0 0 0 0 0 0 -4.5076 -7.1956 2.2299 O 0 0 0 0 0 0 -2.5240 -6.2256 3.1212 C 0 0 0 0 0 0 -1.7718 -4.9264 3.0856 C 0 0 0 0 0 0 -2.0579 -3.7706 3.7680 C 0 0 0 0 0 0 -1.1255 -2.7241 3.5105 C 0 0 0 0 0 0 -0.1401 -3.0962 2.6349 C 0 0 0 0 0 0 -0.3380 -4.7423 2.1061 S 0 0 0 0 0 0 -7.0116 -4.3976 -3.2538 N 0 0 0 0 0 0 -6.7090 -3.1431 -3.6037 C 0 0 0 0 0 0 -7.2537 -2.5575 -4.5385 O 0 0 0 0 0 0 -2.4455 2.6151 -3.5092 H 0 0 0 0 0 0 -3.6797 3.2635 -2.4054 H 0 0 0 0 0 0 -2.2034 2.5453 -1.7654 H 0 0 0 0 0 0 -4.6804 2.8202 -4.6640 H 0 0 0 0 0 0 -6.5707 1.3862 -5.9858 H 0 0 0 0 0 0 -4.3148 -1.2984 -1.9457 H 0 0 0 0 0 0 -6.9599 -6.8627 -1.8605 H 0 0 0 0 0 0 -5.4443 -7.2436 0.0414 H 0 0 0 0 0 0 -1.9656 -3.5719 -1.4584 H 0 0 0 0 0 0 -0.4475 -1.7575 -0.7495 H 0 0 0 0 0 0 -3.5519 -0.1923 1.8247 H 0 0 0 0 0 0 -5.0489 -2.0116 1.1120 H 0 0 0 0 0 0 0.1245 1.9110 2.8521 H 0 0 0 0 0 0 -0.3589 2.8519 1.4307 H 0 0 0 0 0 0 -1.3362 2.9041 2.9017 H 0 0 0 0 0 0 -2.9376 -4.7091 1.1829 H 0 0 0 0 0 0 -2.9471 -6.3803 4.1142 H 0 0 0 0 0 0 -1.8408 -7.0572 2.9477 H 0 0 0 0 0 0 -2.8960 -3.6395 4.4381 H 0 0 0 0 0 0 -1.2123 -1.7482 3.9666 H 0 0 0 0 0 0 0.6835 -2.5038 2.2590 H 0 0 0 0 0 0 -7.7022 -4.9646 -3.7184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 44 1 0 0 0 10 37 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 45 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 27 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 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 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 M END > ZINC03976455 > 13.4148 > 9.33581e-05 > 1 $$$$ ZINC03976852 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 3.5568 3.5463 3.9718 C 0 0 0 0 0 0 3.5161 4.1429 2.5591 C 0 0 0 0 0 0 2.1243 4.6607 2.1731 C 0 0 0 0 0 0 2.1665 5.3736 0.4738 S 0 0 0 0 0 0 2.5686 4.3254 -0.4733 O 0 0 0 0 0 0 3.0163 6.5588 0.6449 O 0 0 0 0 0 0 0.5253 5.9410 0.0948 C 0 0 0 0 0 0 -0.7495 5.3526 0.4196 C 0 0 0 0 0 0 -1.0422 3.9927 0.7629 C 0 0 0 0 0 0 -0.1563 2.9107 0.5540 C 0 0 0 0 0 0 -0.5212 1.6077 0.9432 C 0 0 0 0 0 0 -1.7832 1.3688 1.5156 C 0 0 0 0 0 0 -2.6957 2.4293 1.6609 C 0 0 0 0 0 0 -2.3363 3.7329 1.2590 C 0 0 0 0 0 0 -3.2868 4.7614 1.3229 C 0 0 0 0 0 0 -3.0626 6.0718 0.8534 C 0 0 0 0 0 0 -1.7605 6.3245 0.3922 N 0 0 0 0 0 0 -1.1778 7.4725 -0.1532 C 0 0 0 0 0 0 0.1463 7.2010 -0.4663 C 0 0 0 0 0 0 1.2298 8.2980 -1.3260 S 0 0 0 0 0 0 2.3594 7.5300 -1.8574 O 0 0 0 0 0 0 0.4267 9.0537 -2.2961 O 0 0 0 0 0 0 1.8474 9.4940 -0.0824 C 0 0 0 0 0 0 2.7944 10.5018 -0.7448 C 0 0 0 0 0 0 3.3457 11.5361 0.2445 C 0 0 0 0 0 0 -1.9934 8.7136 -0.2362 C 0 0 0 0 0 0 -2.6725 9.0477 0.7344 O 0 0 0 0 0 0 -2.0232 9.3949 -1.3875 N 0 0 0 0 0 0 -2.8025 10.4877 -1.5966 N 0 0 0 0 0 0 -2.8040 11.0534 -2.7527 C 0 0 0 0 0 0 -2.0646 10.6475 -3.9363 C 0 0 0 0 0 0 -2.2373 11.2229 -5.1462 C 0 0 0 0 0 0 -3.2071 12.2531 -5.5568 C 0 0 0 0 0 0 -4.5846 12.1420 -5.2616 C 0 0 0 0 0 0 -5.4855 13.1455 -5.6685 C 0 0 0 0 0 0 -5.0166 14.2670 -6.3785 C 0 0 0 0 0 0 -3.6473 14.3802 -6.6848 C 0 0 0 0 0 0 -2.7483 13.3750 -6.2775 C 0 0 0 0 0 0 4.5590 3.1885 4.2102 H 0 0 0 0 0 0 3.2840 4.2871 4.7239 H 0 0 0 0 0 0 2.8743 2.7011 4.0659 H 0 0 0 0 0 0 3.8347 3.3908 1.8354 H 0 0 0 0 0 0 4.2401 4.9561 2.4844 H 0 0 0 0 0 0 1.8024 5.4532 2.8459 H 0 0 0 0 0 0 1.3985 3.8606 2.2331 H 0 0 0 0 0 0 0.7962 3.0223 0.0757 H 0 0 0 0 0 0 0.1663 0.7880 0.7885 H 0 0 0 0 0 0 -2.0633 0.3677 1.8111 H 0 0 0 0 0 0 -3.6802 2.2294 2.0591 H 0 0 0 0 0 0 -4.2732 4.5325 1.7000 H 0 0 0 0 0 0 -3.8158 6.8472 0.8493 H 0 0 0 0 0 0 0.9890 9.9888 0.3675 H 0 0 0 0 0 0 2.3691 8.9310 0.6898 H 0 0 0 0 0 0 3.6223 9.9633 -1.2099 H 0 0 0 0 0 0 2.2730 11.0124 -1.5559 H 0 0 0 0 0 0 4.0167 12.2327 -0.2595 H 0 0 0 0 0 0 2.5442 12.1193 0.6985 H 0 0 0 0 0 0 3.9103 11.0561 1.0445 H 0 0 0 0 0 0 -1.3635 9.1724 -2.1315 H 0 0 0 0 0 0 -3.4119 11.9472 -2.8911 H 0 0 0 0 0 0 -1.3215 9.8701 -3.8573 H 0 0 0 0 0 0 -1.6037 10.8658 -5.9464 H 0 0 0 0 0 0 -4.9594 11.2778 -4.7328 H 0 0 0 0 0 0 -6.5373 13.0519 -5.4402 H 0 0 0 0 0 0 -5.7069 15.0369 -6.6923 H 0 0 0 0 0 0 -3.2850 15.2378 -7.2331 H 0 0 0 0 0 0 -1.6986 13.4712 -6.5155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 17 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 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 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 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC03976852 > -39.3586 > 8.26767e-05 > 1 $$$$ ZINC03976854 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -0.0752 0.2345 3.8869 C 0 0 0 0 0 0 -0.0341 0.9777 2.5456 C 0 0 0 0 0 0 -1.3782 1.6226 2.1827 C 0 0 0 0 0 0 -1.2389 2.5038 0.5698 S 0 0 0 0 0 0 -0.8864 1.5330 -0.4746 O 0 0 0 0 0 0 -0.3149 3.6021 0.8816 O 0 0 0 0 0 0 -2.8227 3.2286 0.2202 C 0 0 0 0 0 0 -4.1453 2.7155 0.4669 C 0 0 0 0 0 0 -4.5482 1.3547 0.6593 C 0 0 0 0 0 0 -3.7430 0.2356 0.3454 C 0 0 0 0 0 0 -4.2143 -1.0688 0.5879 C 0 0 0 0 0 0 -5.5024 -1.2677 1.1161 C 0 0 0 0 0 0 -6.3341 -0.1605 1.3636 C 0 0 0 0 0 0 -5.8678 1.1462 1.1087 C 0 0 0 0 0 0 -6.7371 2.2341 1.2704 C 0 0 0 0 0 0 -6.4028 3.5655 0.9479 C 0 0 0 0 0 0 -5.0754 3.7640 0.5329 N 0 0 0 0 0 0 -4.3885 4.9139 0.1265 C 0 0 0 0 0 0 -3.0896 4.5621 -0.2196 C 0 0 0 0 0 0 -1.9036 5.6296 -0.9854 S 0 0 0 0 0 0 -0.8209 4.8176 -1.5470 O 0 0 0 0 0 0 -2.6203 6.5125 -1.9177 O 0 0 0 0 0 0 -1.2242 6.6892 0.3458 C 0 0 0 0 0 0 -0.2182 7.6873 -0.2406 C 0 0 0 0 0 0 0.3495 8.6475 0.8116 C 0 0 0 0 0 0 -5.0764 6.2339 0.1975 C 0 0 0 0 0 0 -5.8415 6.4744 1.1300 O 0 0 0 0 0 0 -4.8610 7.1162 -0.7822 N 0 0 0 0 0 0 -5.3339 8.3838 -0.7928 N 0 0 0 0 0 0 -4.8025 9.1712 -1.6552 C 0 0 0 0 0 0 -5.1713 10.5605 -1.7887 C 0 0 0 0 0 0 -4.4830 11.4375 -2.5520 C 0 0 0 0 0 0 -3.2268 11.2326 -3.2967 C 0 0 0 0 0 0 -2.1043 10.6015 -2.7132 C 0 0 0 0 0 0 -0.9246 10.4084 -3.4578 C 0 0 0 0 0 0 -0.8540 10.8523 -4.7916 C 0 0 0 0 0 0 -1.9627 11.4928 -5.3767 C 0 0 0 0 0 0 -3.1422 11.6830 -4.6304 C 0 0 0 0 0 0 0.8949 -0.2109 4.1106 H 0 0 0 0 0 0 -0.3252 0.9081 4.7070 H 0 0 0 0 0 0 -0.8114 -0.5698 3.8730 H 0 0 0 0 0 0 0.2599 0.2868 1.7537 H 0 0 0 0 0 0 0.7411 1.7453 2.5764 H 0 0 0 0 0 0 -1.6718 2.3592 2.9279 H 0 0 0 0 0 0 -2.1530 0.8685 2.1386 H 0 0 0 0 0 0 -2.7751 0.3239 -0.1069 H 0 0 0 0 0 0 -3.5886 -1.9187 0.3541 H 0 0 0 0 0 0 -5.8642 -2.2696 1.2986 H 0 0 0 0 0 0 -7.3390 -0.3240 1.7258 H 0 0 0 0 0 0 -7.7462 2.0449 1.6073 H 0 0 0 0 0 0 -7.0973 4.3905 1.0166 H 0 0 0 0 0 0 -2.0527 7.1970 0.8354 H 0 0 0 0 0 0 -0.7386 6.0377 1.0716 H 0 0 0 0 0 0 0.5970 7.1376 -0.7148 H 0 0 0 0 0 0 -0.6963 8.2609 -1.0355 H 0 0 0 0 0 0 1.0620 9.3383 0.3595 H 0 0 0 0 0 0 -0.4384 9.2423 1.2746 H 0 0 0 0 0 0 0.8722 8.1054 1.6005 H 0 0 0 0 0 0 -4.1522 6.9072 -1.4909 H 0 0 0 0 0 0 -4.0358 8.8257 -2.3511 H 0 0 0 0 0 0 -6.0547 10.8957 -1.2647 H 0 0 0 0 0 0 -4.8740 12.4437 -2.6078 H 0 0 0 0 0 0 -2.1389 10.2700 -1.6860 H 0 0 0 0 0 0 -0.0731 9.9207 -3.0058 H 0 0 0 0 0 0 0.0502 10.7034 -5.3643 H 0 0 0 0 0 0 -1.9100 11.8359 -6.3998 H 0 0 0 0 0 0 -3.9897 12.1701 -5.0908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 17 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 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 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 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC03976854 > -40.7685 > 5.30456e-05 > 1 $$$$ ZINC03977088 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 11.3768 -0.6634 6.0939 C 0 0 0 0 0 0 11.3777 -1.0283 4.7217 O 0 0 0 0 0 0 10.2490 -0.7635 3.9779 C 0 0 0 0 0 0 10.2817 -1.1242 2.6174 C 0 0 0 0 0 0 9.1751 -0.8925 1.7785 C 0 0 0 0 0 0 8.0065 -0.2832 2.2924 C 0 0 0 0 0 0 7.9663 0.0700 3.6571 C 0 0 0 0 0 0 9.0750 -0.1627 4.4937 C 0 0 0 0 0 0 6.8398 -0.0287 1.5218 N 0 0 0 0 0 0 6.6778 0.0143 0.1867 C 0 0 0 0 0 0 7.5755 -0.1780 -0.6302 O 0 0 0 0 0 0 5.2686 0.3201 -0.3244 C 0 0 0 0 0 0 4.1818 1.1538 0.8830 S 0 0 0 0 0 0 2.6088 1.2893 0.0752 C 0 0 0 0 0 0 1.5027 1.7557 0.6992 C 0 0 0 0 0 0 0.1967 1.8525 -0.0828 C 0 0 1 0 0 0 0.2970 2.7887 -0.6329 H 0 0 0 0 0 0 0.1256 0.7305 -1.1609 C 0 0 1 0 0 0 -0.6172 1.0150 -1.9060 H 0 0 0 0 0 0 1.4908 0.6066 -1.8548 C 0 0 0 0 0 0 1.4558 0.1703 -3.3035 C 0 0 0 0 0 0 2.5941 0.8775 -1.2671 N 0 0 0 0 0 0 -0.3116 -0.6341 -0.5895 C 0 0 0 0 0 0 0.4788 -1.4576 -0.1234 O 0 0 0 0 0 0 -1.6407 -0.7883 -0.6315 O 0 0 0 0 0 0 -2.2248 -1.9372 -0.0412 C 0 0 0 0 0 0 -3.7411 -1.8929 -0.0779 C 0 0 0 0 0 0 -4.4275 -0.6716 0.0958 C 0 0 0 0 0 0 -5.8356 -0.6408 0.0815 C 0 0 0 0 0 0 -6.5638 -1.8323 -0.1010 C 0 0 0 0 0 0 -5.8834 -3.0543 -0.2667 C 0 0 0 0 0 0 -4.4749 -3.0848 -0.2521 C 0 0 0 0 0 0 -1.0257 2.0084 0.7754 C 0 0 0 0 0 0 -2.0651 2.8970 0.7740 C 0 0 0 0 0 0 -2.9175 2.5210 1.8490 C 0 0 0 0 0 0 -2.3389 1.4263 2.4248 C 0 0 0 0 0 0 -1.1905 1.0967 1.7758 O 0 0 0 0 0 0 1.5279 2.1552 2.0727 C 0 0 0 0 0 0 1.5750 2.5038 3.1772 N 0 0 0 0 0 0 11.2429 0.4117 6.2204 H 0 0 0 0 0 0 10.5998 -1.1931 6.6465 H 0 0 0 0 0 0 12.3361 -0.9301 6.5373 H 0 0 0 0 0 0 11.1688 -1.5877 2.2115 H 0 0 0 0 0 0 9.2478 -1.1986 0.7460 H 0 0 0 0 0 0 7.0838 0.5299 4.0774 H 0 0 0 0 0 0 8.9984 0.1292 5.5295 H 0 0 0 0 0 0 6.0108 0.2157 2.0426 H 0 0 0 0 0 0 4.8082 -0.6195 -0.6304 H 0 0 0 0 0 0 5.3492 0.9423 -1.2162 H 0 0 0 0 0 0 1.0592 -0.8419 -3.3836 H 0 0 0 0 0 0 2.4586 0.1784 -3.7323 H 0 0 0 0 0 0 0.8277 0.8416 -3.8887 H 0 0 0 0 0 0 -1.8732 -2.8304 -0.5596 H 0 0 0 0 0 0 -1.9072 -2.0181 0.9996 H 0 0 0 0 0 0 -3.8734 0.2451 0.2388 H 0 0 0 0 0 0 -6.3561 0.2970 0.2119 H 0 0 0 0 0 0 -7.6442 -1.8092 -0.1115 H 0 0 0 0 0 0 -6.4424 -3.9689 -0.4030 H 0 0 0 0 0 0 -3.9594 -4.0264 -0.3753 H 0 0 0 0 0 0 -2.1948 3.7230 0.0894 H 0 0 0 0 0 0 -3.8363 2.9933 2.1658 H 0 0 0 0 0 0 -2.5963 0.7905 3.2604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 22 2 0 0 0 20 21 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 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 53 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 38 39 3 0 0 0 M END > ZINC03977088 > 16_R_33_15_18_17 > 18_S_23_20_16_19 > 11.3903 > 6.39796e-05 > 1 > 16_R_33_15_18_17 > 18_S_23_20_16_19 $$$$ ZINC03977093 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 7.2157 9.9443 4.1070 C 0 0 0 0 0 0 6.9198 8.6151 3.7169 O 0 0 0 0 0 0 7.8871 8.0715 2.8329 C 0 0 0 0 0 0 7.4497 6.6655 2.4102 C 0 0 0 0 0 0 6.4089 6.7619 1.4518 O 0 0 0 0 0 0 5.7696 5.6482 1.0707 C 0 0 0 0 0 0 6.0610 4.5095 1.4431 O 0 0 0 0 0 0 4.5948 5.9502 0.1153 C 0 0 2 0 0 0 4.8567 6.8539 -0.4346 H 0 0 0 0 0 0 3.2448 6.1958 0.8526 C 0 0 1 0 0 0 2.5609 6.5897 0.1000 H 0 0 0 0 0 0 2.6108 4.8681 1.2520 C 0 0 0 0 0 0 2.8082 3.7862 0.4639 C 0 0 0 0 0 0 3.5873 3.8421 -0.7033 N 0 0 0 0 0 0 4.4142 4.8006 -0.8890 C 0 0 0 0 0 0 5.2576 4.8828 -2.1427 C 0 0 0 0 0 0 2.1035 2.1987 0.8196 S 0 0 0 0 0 0 2.8586 1.0578 -0.3915 C 0 0 0 0 0 0 2.4686 -0.4133 -0.2269 C 0 0 0 0 0 0 3.0099 -1.2532 -0.9424 O 0 0 0 0 0 0 1.5456 -0.6944 0.7097 N 0 0 0 0 0 0 1.0093 -1.9464 1.1248 C 0 0 0 0 0 0 0.9926 -3.0757 0.2703 C 0 0 0 0 0 0 0.4284 -4.2910 0.6969 C 0 0 0 0 0 0 -0.1369 -4.3941 1.9792 C 0 0 0 0 0 0 -0.1417 -3.2791 2.8397 C 0 0 0 0 0 0 0.4297 -2.0475 2.4195 C 0 0 0 0 0 0 0.4089 -0.9488 3.3158 C 0 0 0 0 0 0 -0.1702 -1.0733 4.5933 C 0 0 0 0 0 0 -0.7350 -2.2964 4.9964 C 0 0 0 0 0 0 -0.7194 -3.3974 4.1211 C 0 0 0 0 0 0 1.8273 4.7948 2.4467 C 0 0 0 0 0 0 1.1577 4.7169 3.3898 N 0 0 0 0 0 0 3.2817 7.2199 1.9478 C 0 0 0 0 0 0 2.8712 8.5218 2.0281 C 0 0 0 0 0 0 3.2045 8.9675 3.3370 C 0 0 0 0 0 0 3.7947 7.9046 3.9585 C 0 0 0 0 0 0 3.8459 6.8315 3.1257 O 0 0 0 0 0 0 6.4429 10.3060 4.7854 H 0 0 0 0 0 0 8.1733 10.0010 4.6263 H 0 0 0 0 0 0 7.2435 10.6117 3.2446 H 0 0 0 0 0 0 8.8461 8.0126 3.3495 H 0 0 0 0 0 0 8.0253 8.7072 1.9568 H 0 0 0 0 0 0 7.1266 6.0926 3.2811 H 0 0 0 0 0 0 8.2898 6.1338 1.9617 H 0 0 0 0 0 0 6.3160 4.8147 -1.8905 H 0 0 0 0 0 0 5.0162 4.0654 -2.8232 H 0 0 0 0 0 0 5.0790 5.8246 -2.6611 H 0 0 0 0 0 0 3.9438 1.1314 -0.3147 H 0 0 0 0 0 0 2.5873 1.3745 -1.3986 H 0 0 0 0 0 0 1.2479 0.1051 1.2472 H 0 0 0 0 0 0 1.4015 -3.0303 -0.7279 H 0 0 0 0 0 0 0.4268 -5.1442 0.0346 H 0 0 0 0 0 0 -0.5692 -5.3319 2.2964 H 0 0 0 0 0 0 0.8381 0.0050 3.0512 H 0 0 0 0 0 0 -0.1782 -0.2274 5.2659 H 0 0 0 0 0 0 -1.1781 -2.3909 5.9772 H 0 0 0 0 0 0 -1.1536 -4.3342 4.4389 H 0 0 0 0 0 0 2.3930 9.0881 1.2421 H 0 0 0 0 0 0 3.0393 9.9430 3.7705 H 0 0 0 0 0 0 4.2226 7.7478 4.9385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 34 1 0 0 0 12 32 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 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 54 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 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 3 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 M END > ZINC03977093 > 8_R_6_15_10_9 > 10_S_34_12_8_11 > 11.2621 > 9.43202e-05 > 1 > 8_R_6_15_10_9 > 10_S_34_12_8_11 $$$$ ZINC03977093 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.4488 10.6077 4.0404 C 0 0 0 0 0 0 6.2239 9.2214 3.8560 O 0 0 0 0 0 0 7.3776 8.5336 3.3974 C 0 0 0 0 0 0 7.0353 7.0593 3.1593 C 0 0 0 0 0 0 6.3052 6.9300 1.9511 O 0 0 0 0 0 0 5.8943 5.7156 1.5704 C 0 0 0 0 0 0 6.1741 4.6622 2.1434 O 0 0 0 0 0 0 5.0059 5.7557 0.3106 C 0 0 2 0 0 0 5.4079 6.5491 -0.3203 H 0 0 0 0 0 0 3.5139 6.0681 0.5720 C 0 0 1 0 0 0 3.0993 6.2176 -0.4263 H 0 0 0 0 0 0 2.7584 4.8437 1.1258 C 0 0 1 0 0 0 3.0575 3.6114 0.2854 C 0 0 0 0 0 0 4.0995 3.4763 -0.4382 N 0 0 0 0 0 0 5.1135 4.4421 -0.4747 C 0 0 0 0 0 0 6.1494 4.1960 -1.2936 C 0 0 0 0 0 0 1.8220 2.3056 0.3436 S 0 0 0 0 0 0 2.5624 0.9991 -0.6876 C 0 0 0 0 0 0 1.7960 -0.3202 -0.6469 C 0 0 0 0 0 0 1.6643 -0.9671 -1.6830 O 0 0 0 0 0 0 1.3352 -0.7001 0.5582 N 0 0 0 0 0 0 0.6169 -1.8704 0.9388 C 0 0 0 0 0 0 -0.1301 -2.6318 0.0065 C 0 0 0 0 0 0 -0.8522 -3.7657 0.4186 C 0 0 0 0 0 0 -0.8484 -4.1514 1.7695 C 0 0 0 0 0 0 -0.1228 -3.4010 2.7149 C 0 0 0 0 0 0 0.6137 -2.2555 2.3081 C 0 0 0 0 0 0 1.3336 -1.5286 3.2901 C 0 0 0 0 0 0 1.3156 -1.9297 4.6398 C 0 0 0 0 0 0 0.5809 -3.0634 5.0299 C 0 0 0 0 0 0 -0.1360 -3.7981 4.0683 C 0 0 0 0 0 0 2.9837 4.5293 2.5487 C 0 0 0 0 0 0 3.1458 4.2755 3.6678 N 0 0 0 0 0 0 3.2216 7.3492 1.2916 C 0 0 0 0 0 0 2.7316 8.5606 0.8876 C 0 0 0 0 0 0 2.7066 9.3899 2.0433 C 0 0 0 0 0 0 3.1827 8.6222 3.0672 C 0 0 0 0 0 0 3.4911 7.3752 2.6248 O 0 0 0 0 0 0 5.5337 11.0819 4.3953 H 0 0 0 0 0 0 7.2300 10.7875 4.7803 H 0 0 0 0 0 0 6.7342 11.0891 3.1041 H 0 0 0 0 0 0 8.1568 8.6043 4.1576 H 0 0 0 0 0 0 7.7702 8.9844 2.4844 H 0 0 0 0 0 0 6.4657 6.6573 3.9988 H 0 0 0 0 0 0 7.9545 6.4774 3.0791 H 0 0 0 0 0 0 1.6905 5.0471 1.0509 H 0 0 0 0 0 0 6.2086 3.2807 -1.8653 H 0 0 0 0 0 0 6.9614 4.9004 -1.4006 H 0 0 0 0 0 0 3.5826 0.8056 -0.3545 H 0 0 0 0 0 0 2.6255 1.3514 -1.7178 H 0 0 0 0 0 0 1.5702 -0.0791 1.3154 H 0 0 0 0 0 0 -0.1738 -2.3595 -1.0372 H 0 0 0 0 0 0 -1.4138 -4.3374 -0.3057 H 0 0 0 0 0 0 -1.4081 -5.0234 2.0757 H 0 0 0 0 0 0 1.9169 -0.6579 3.0352 H 0 0 0 0 0 0 1.8693 -1.3664 5.3775 H 0 0 0 0 0 0 0.5686 -3.3708 6.0656 H 0 0 0 0 0 0 -0.6966 -4.6690 4.3756 H 0 0 0 0 0 0 2.4366 8.8242 -0.1177 H 0 0 0 0 0 0 2.3906 10.4202 2.1174 H 0 0 0 0 0 0 3.3706 8.7947 4.1178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 34 1 0 0 0 12 32 1 0 0 0 12 13 1 0 0 0 12 46 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 47 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 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 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 54 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 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 3 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 M END > ZINC03977093 > 8_R_6_15_10_9 > 10_S_34_12_8_11 > -0.358569 > 6.62793e-05 > 1 > 8_R_6_15_10_9 > 10_S_34_12_8_11 > 12_R_13_32_10_46 $$$$ ZINC03977152 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.3562 -11.1109 3.2537 C 0 0 0 0 0 0 -5.3744 -10.8863 1.8524 O 0 0 0 0 0 0 -4.9564 -9.6614 1.3751 C 0 0 0 0 0 0 -4.4895 -8.6143 2.2077 C 0 0 0 0 0 0 -4.0748 -7.3900 1.6529 C 0 0 0 0 0 0 -4.1133 -7.1923 0.2578 C 0 0 0 0 0 0 -4.5861 -8.2288 -0.5721 C 0 0 0 0 0 0 -5.0093 -9.4653 -0.0245 C 0 0 0 0 0 0 -5.4759 -10.5160 -0.7873 O 0 0 0 0 0 0 -5.6315 -10.3218 -2.1850 C 0 0 0 0 0 0 -3.6699 -5.9350 -0.3450 C 0 0 0 0 0 0 -4.3358 -5.3339 -1.3412 N 0 0 0 0 0 0 -3.6270 -4.1843 -1.6628 N 0 0 0 0 0 0 -2.5705 -4.1656 -0.8484 C 0 0 0 0 0 0 -2.5695 -5.2257 -0.0263 N 0 0 0 0 0 0 -1.5900 -5.5446 0.9408 C 0 0 0 0 0 0 -0.7817 -6.6902 0.7765 C 0 0 0 0 0 0 0.1850 -7.0155 1.7477 C 0 0 0 0 0 0 0.3470 -6.1982 2.8832 C 0 0 0 0 0 0 -0.4575 -5.0543 3.0487 C 0 0 0 0 0 0 -1.4256 -4.7268 2.0802 C 0 0 0 0 0 0 -1.3096 -2.9329 -0.8463 S 0 0 0 0 0 0 -2.1474 -1.6527 -1.8476 C 0 0 0 0 0 0 -1.4237 -0.3064 -1.8529 C 0 0 0 0 0 0 -1.6039 0.4875 -2.7730 O 0 0 0 0 0 0 -0.6115 -0.0685 -0.8132 N 0 0 0 0 0 0 0.1577 1.0365 -0.6437 N 0 0 0 0 0 0 1.0207 1.0641 0.3150 C 0 0 0 0 0 0 1.3675 -0.0677 1.1983 C 0 0 0 0 0 0 1.4345 0.1418 2.5940 C 0 0 0 0 0 0 1.7473 -0.9246 3.4613 C 0 0 0 0 0 0 2.0015 -2.1996 2.9272 C 0 0 0 0 0 0 1.9582 -2.4173 1.5421 C 0 0 0 0 0 0 1.6514 -1.3525 0.6743 C 0 0 0 0 0 0 2.2154 -3.6764 1.0767 O 0 0 0 0 0 0 2.2959 -3.2635 3.7164 O 0 0 0 0 0 0 -5.7220 -12.1166 3.4601 H 0 0 0 0 0 0 -4.3449 -11.0395 3.6560 H 0 0 0 0 0 0 -6.0068 -10.4101 3.7785 H 0 0 0 0 0 0 -4.4402 -8.7250 3.2796 H 0 0 0 0 0 0 -3.7293 -6.6033 2.3071 H 0 0 0 0 0 0 -4.6122 -8.0490 -1.6360 H 0 0 0 0 0 0 -4.6733 -10.1320 -2.6701 H 0 0 0 0 0 0 -6.0508 -11.2251 -2.6279 H 0 0 0 0 0 0 -6.3168 -9.5008 -2.4009 H 0 0 0 0 0 0 -0.9024 -7.3253 -0.0898 H 0 0 0 0 0 0 0.8021 -7.8938 1.6225 H 0 0 0 0 0 0 1.0898 -6.4466 3.6284 H 0 0 0 0 0 0 -0.3253 -4.4239 3.9172 H 0 0 0 0 0 0 -2.0377 -3.8468 2.2163 H 0 0 0 0 0 0 -3.1540 -1.4874 -1.4623 H 0 0 0 0 0 0 -2.2515 -2.0071 -2.8738 H 0 0 0 0 0 0 -0.5152 -0.7897 -0.1126 H 0 0 0 0 0 0 1.5378 2.0067 0.4990 H 0 0 0 0 0 0 1.2329 1.1194 3.0092 H 0 0 0 0 0 0 1.7897 -0.7678 4.5294 H 0 0 0 0 0 0 1.6331 -1.5133 -0.3943 H 0 0 0 0 0 0 2.0987 -3.7690 0.1425 H 0 0 0 0 0 0 2.4345 -3.9862 3.1129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 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 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 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 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC03977152 > 13.0403 > 0.00014531 > 1 $$$$ ZINC03977173 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -2.6721 -1.8897 -1.5452 C 0 0 0 0 0 0 -2.7515 -0.6107 -2.3648 C 0 0 0 0 0 0 -3.4658 -0.5421 -3.5070 C 0 0 0 0 0 0 -3.5336 0.6751 -4.2763 C 0 0 0 0 0 0 -2.8695 1.7549 -3.8381 C 0 0 0 0 0 0 -2.1026 1.7439 -2.6464 N 0 0 0 0 0 0 -2.0156 0.5489 -1.8600 C 0 0 0 0 0 0 -1.3141 0.5305 -0.7678 N 0 0 0 0 0 0 -0.6328 1.6627 -0.3443 C 0 0 0 0 0 0 -0.6738 2.8221 -1.0374 C 0 0 0 0 0 0 -1.4614 2.8975 -2.2734 C 0 0 0 0 0 0 -1.5410 3.9447 -2.9270 O 0 0 0 0 0 0 0.0333 4.0141 -0.5963 C 0 0 0 0 0 0 -0.4758 4.9063 0.2780 C 0 0 0 0 0 0 -1.8041 4.7652 0.7851 C 0 0 0 0 0 0 -2.9005 4.6696 1.1525 N 0 0 0 0 0 0 0.3261 6.0485 0.7101 C 0 0 0 0 0 0 1.4462 6.3221 0.2754 O 0 0 0 0 0 0 -0.2448 6.8064 1.6574 N 0 0 0 0 0 0 0.3769 7.9701 2.2682 C 0 0 0 0 0 0 -0.6860 8.7678 3.0279 C 0 0 0 0 0 0 -1.3538 7.8838 3.9156 O 0 0 0 0 0 0 -2.3938 8.5167 4.6408 C 0 0 0 0 0 0 0.1277 1.4318 0.7948 N 0 0 0 0 0 0 -0.5053 1.3815 2.1105 C 0 0 0 0 0 0 -0.3155 2.6272 2.9629 C 0 0 0 0 0 0 -1.4161 3.1747 3.6553 C 0 0 0 0 0 0 -1.2592 4.3347 4.4385 C 0 0 0 0 0 0 0.0040 4.9450 4.5489 C 0 0 0 0 0 0 1.1104 4.3951 3.8747 C 0 0 0 0 0 0 0.9506 3.2398 3.0854 C 0 0 0 0 0 0 1.3938 0.7096 0.6856 C 0 0 0 0 0 0 2.3071 1.2161 -0.4187 C 0 0 0 0 0 0 2.3476 0.5464 -1.6597 C 0 0 0 0 0 0 3.1647 1.0305 -2.6998 C 0 0 0 0 0 0 3.9422 2.1881 -2.5034 C 0 0 0 0 0 0 3.9022 2.8612 -1.2671 C 0 0 0 0 0 0 3.0877 2.3753 -0.2262 C 0 0 0 0 0 0 -3.2491 -2.6941 -2.0013 H 0 0 0 0 0 0 -1.6372 -2.2230 -1.4588 H 0 0 0 0 0 0 -3.0620 -1.7222 -0.5404 H 0 0 0 0 0 0 -4.0007 -1.4124 -3.8585 H 0 0 0 0 0 0 -4.1101 0.7181 -5.1903 H 0 0 0 0 0 0 -2.8925 2.6891 -4.3836 H 0 0 0 0 0 0 1.0270 4.1685 -0.9909 H 0 0 0 0 0 0 -1.1280 6.5325 2.0683 H 0 0 0 0 0 0 1.1598 7.6352 2.9500 H 0 0 0 0 0 0 0.8518 8.5977 1.5117 H 0 0 0 0 0 0 -0.2211 9.5865 3.5794 H 0 0 0 0 0 0 -1.3980 9.2052 2.3256 H 0 0 0 0 0 0 -2.8667 7.7946 5.3066 H 0 0 0 0 0 0 -2.0094 9.3353 5.2507 H 0 0 0 0 0 0 -3.1610 8.9081 3.9714 H 0 0 0 0 0 0 -1.5741 1.2068 1.9756 H 0 0 0 0 0 0 -0.1356 0.5220 2.6710 H 0 0 0 0 0 0 -2.3942 2.7228 3.5688 H 0 0 0 0 0 0 -2.1108 4.7624 4.9478 H 0 0 0 0 0 0 0.1194 5.8412 5.1417 H 0 0 0 0 0 0 2.0797 4.8657 3.9534 H 0 0 0 0 0 0 1.8049 2.8327 2.5696 H 0 0 0 0 0 0 1.9378 0.7563 1.6293 H 0 0 0 0 0 0 1.1762 -0.3452 0.5125 H 0 0 0 0 0 0 1.7387 -0.3317 -1.8197 H 0 0 0 0 0 0 3.1895 0.5185 -3.6507 H 0 0 0 0 0 0 4.5639 2.5645 -3.3028 H 0 0 0 0 0 0 4.4886 3.7567 -1.1189 H 0 0 0 0 0 0 3.0504 2.9105 0.7103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 24 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 45 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 3 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 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC03977173 > 36.7518 > 7.67396e-05 > 1 $$$$ ZINC03977396 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -5.4735 5.0817 -4.0034 C 0 0 0 0 0 0 -4.6202 6.0065 -3.3456 O 0 0 0 0 0 0 -3.3697 5.5751 -2.9615 C 0 0 0 0 0 0 -2.5518 6.5048 -2.2909 C 0 0 0 0 0 0 -1.2591 6.1502 -1.8601 C 0 0 0 0 0 0 -0.7591 4.8526 -2.0879 C 0 0 0 0 0 0 -1.5706 3.9211 -2.7700 C 0 0 0 0 0 0 -2.8646 4.2736 -3.2003 C 0 0 0 0 0 0 0.6034 4.5269 -1.6338 C 0 0 0 0 0 0 1.0686 3.4428 -0.9729 C 0 0 0 0 0 0 0.3051 2.3285 -0.4039 C 0 0 0 0 0 0 -0.9272 2.2503 -0.4341 O 0 0 0 0 0 0 1.1091 1.3860 0.1851 N 0 0 0 0 0 0 2.4772 1.6825 0.2085 C 0 0 0 0 0 0 3.4105 0.8939 0.7860 C 0 0 0 0 0 0 3.0337 -0.4249 1.4497 C 0 0 2 0 0 0 3.5292 -1.2124 0.8784 H 0 0 0 0 0 0 1.5403 -0.7001 1.3266 C 0 0 0 0 0 0 0.6523 0.1484 0.7449 C 0 0 0 0 0 0 -0.6958 -0.2003 0.6818 N 0 0 0 0 0 0 1.1232 -1.9581 1.8665 C 0 0 0 0 0 0 0.7450 -2.9710 2.2808 N 0 0 0 0 0 0 3.5146 -0.5086 2.8946 C 0 0 0 0 0 0 2.9282 0.3050 3.8875 C 0 0 0 0 0 0 3.4082 0.2713 5.2107 C 0 0 0 0 0 0 4.4868 -0.5778 5.5609 C 0 0 0 0 0 0 5.0625 -1.3895 4.5642 C 0 0 0 0 0 0 4.5827 -1.3608 3.2414 C 0 0 0 0 0 0 5.0279 -0.6644 6.8242 O 0 0 0 0 0 0 4.4252 0.0900 7.8654 C 0 0 0 0 0 0 4.8225 1.2208 0.6301 C 0 0 0 0 0 0 5.4326 1.1387 -0.4334 O 0 0 0 0 0 0 5.3608 1.6262 1.7921 N 0 0 0 0 0 0 6.7005 1.9936 2.0771 C 0 0 0 0 0 0 7.1440 1.8436 3.4085 C 0 0 0 0 0 0 8.4561 2.2074 3.7677 C 0 0 0 0 0 0 9.3320 2.7332 2.7993 C 0 0 0 0 0 0 8.8931 2.8973 1.4718 C 0 0 0 0 0 0 7.5815 2.5332 1.1099 C 0 0 0 0 0 0 2.7582 3.1986 -0.6149 S 0 0 0 0 0 0 -5.0429 4.7437 -4.9469 H 0 0 0 0 0 0 -5.6870 4.2178 -3.3725 H 0 0 0 0 0 0 -6.4230 5.5666 -4.2299 H 0 0 0 0 0 0 -2.9239 7.5014 -2.1049 H 0 0 0 0 0 0 -0.6536 6.8828 -1.3467 H 0 0 0 0 0 0 -1.2047 2.9247 -2.9683 H 0 0 0 0 0 0 -3.4487 3.5248 -3.7119 H 0 0 0 0 0 0 1.3462 5.2437 -1.9525 H 0 0 0 0 0 0 -1.0977 -1.0416 1.0792 H 0 0 0 0 0 0 -1.3668 0.4617 0.2899 H 0 0 0 0 0 0 2.1081 0.9643 3.6395 H 0 0 0 0 0 0 2.9326 0.9088 5.9403 H 0 0 0 0 0 0 5.8855 -2.0413 4.8203 H 0 0 0 0 0 0 5.0527 -1.9876 2.4965 H 0 0 0 0 0 0 3.3786 -0.1853 8.0032 H 0 0 0 0 0 0 4.9445 -0.1114 8.8022 H 0 0 0 0 0 0 4.4960 1.1614 7.6734 H 0 0 0 0 0 0 4.7573 1.5203 2.5938 H 0 0 0 0 0 0 6.4864 1.4368 4.1640 H 0 0 0 0 0 0 8.7907 2.0807 4.7871 H 0 0 0 0 0 0 10.3394 3.0115 3.0742 H 0 0 0 0 0 0 9.5619 3.3040 0.7273 H 0 0 0 0 0 0 7.2682 2.6794 0.0865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 40 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 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 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 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 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 M END > ZINC03977396 > 16_S_15_18_23_17 > 85.586 > 6.34116e-05 > 1 > 16_S_15_18_23_17 $$$$ ZINC03977397 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -11.9725 -1.2792 4.9092 C 0 0 0 0 0 0 -12.5752 -0.5268 3.8668 O 0 0 0 0 0 0 -11.7626 -0.0309 2.8712 C 0 0 0 0 0 0 -12.3804 0.7391 1.8672 C 0 0 0 0 0 0 -11.6269 1.2875 0.8117 C 0 0 0 0 0 0 -10.2349 1.0794 0.7417 C 0 0 0 0 0 0 -9.6132 0.2987 1.7395 C 0 0 0 0 0 0 -10.3651 -0.2490 2.7971 C 0 0 0 0 0 0 -9.4873 1.6596 -0.3869 C 0 0 0 0 0 0 -8.3131 2.3299 -0.4067 C 0 0 0 0 0 0 -7.5078 2.7870 0.7296 C 0 0 0 0 0 0 -7.8354 2.6366 1.9109 O 0 0 0 0 0 0 -6.3550 3.4191 0.3374 N 0 0 0 0 0 0 -6.1652 3.5334 -1.0451 C 0 0 0 0 0 0 -5.0795 4.1030 -1.6125 C 0 0 0 0 0 0 -3.9652 4.7046 -0.7675 C 0 0 1 0 0 0 -3.9596 5.7754 -0.9805 H 0 0 0 0 0 0 -4.2696 4.5808 0.7200 C 0 0 0 0 0 0 -5.3793 3.9801 1.2252 C 0 0 0 0 0 0 -5.5625 3.9188 2.6057 N 0 0 0 0 0 0 -3.2887 5.1743 1.5765 C 0 0 0 0 0 0 -2.5278 5.6595 2.3020 N 0 0 0 0 0 0 -2.5958 4.1402 -1.1302 C 0 0 0 0 0 0 -2.2737 2.8022 -0.8189 C 0 0 0 0 0 0 -1.0360 2.2626 -1.2159 C 0 0 0 0 0 0 -0.1021 3.0421 -1.9257 C 0 0 0 0 0 0 -0.4255 4.3879 -2.2278 C 0 0 0 0 0 0 -1.6626 4.9310 -1.8315 C 0 0 0 0 0 0 1.0756 2.4265 -2.2869 O 0 0 0 0 0 0 2.0502 3.1975 -2.9743 C 0 0 0 0 0 0 -5.0339 4.2893 -3.0564 C 0 0 0 0 0 0 -5.6770 5.1450 -3.6597 O 0 0 0 0 0 0 -4.2035 3.4039 -3.6318 N 0 0 0 0 0 0 -3.8330 3.2808 -4.9949 C 0 0 0 0 0 0 -2.5839 2.6865 -5.2749 C 0 0 0 0 0 0 -2.1593 2.5140 -6.6063 C 0 0 0 0 0 0 -2.9852 2.9271 -7.6688 C 0 0 0 0 0 0 -4.2377 3.5102 -7.3977 C 0 0 0 0 0 0 -4.6643 3.6842 -6.0668 C 0 0 0 0 0 0 -7.5401 2.8517 -1.8808 S 0 0 0 0 0 0 -11.5002 -2.1844 4.5252 H 0 0 0 0 0 0 -11.2341 -0.6877 5.4523 H 0 0 0 0 0 0 -12.7386 -1.5844 5.6218 H 0 0 0 0 0 0 -13.4457 0.9115 1.9107 H 0 0 0 0 0 0 -12.1262 1.8765 0.0563 H 0 0 0 0 0 0 -8.5501 0.1143 1.7015 H 0 0 0 0 0 0 -9.8435 -0.8332 3.5389 H 0 0 0 0 0 0 -9.9258 1.4424 -1.3501 H 0 0 0 0 0 0 -4.9467 4.3375 3.2933 H 0 0 0 0 0 0 -6.4113 3.4931 2.9803 H 0 0 0 0 0 0 -2.9744 2.1792 -0.2810 H 0 0 0 0 0 0 -0.7955 1.2370 -0.9756 H 0 0 0 0 0 0 0.2564 5.0254 -2.7695 H 0 0 0 0 0 0 -1.8941 5.9556 -2.0870 H 0 0 0 0 0 0 2.9247 2.5779 -3.1727 H 0 0 0 0 0 0 1.6731 3.5522 -3.9344 H 0 0 0 0 0 0 2.3788 4.0493 -2.3770 H 0 0 0 0 0 0 -3.6673 2.8487 -2.9825 H 0 0 0 0 0 0 -1.9352 2.3674 -4.4710 H 0 0 0 0 0 0 -1.1987 2.0645 -6.8121 H 0 0 0 0 0 0 -2.6601 2.7951 -8.6909 H 0 0 0 0 0 0 -4.8755 3.8243 -8.2111 H 0 0 0 0 0 0 -5.6344 4.1246 -5.8883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 40 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 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 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 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 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 M END > ZINC03977397 > 16_R_15_18_23_17 > 85.2729 > 0.00010812 > 1 > 16_R_15_18_23_17 $$$$ ZINC03977398 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -2.6649 -0.5555 -0.5309 C 0 0 0 0 0 0 -2.7293 0.7879 -0.9863 O 0 0 0 0 0 0 -1.5645 1.5227 -1.0084 C 0 0 0 0 0 0 -1.6585 2.8556 -1.4511 C 0 0 0 0 0 0 -0.5198 3.6817 -1.5063 C 0 0 0 0 0 0 0.7457 3.1872 -1.1212 C 0 0 0 0 0 0 0.8413 1.8520 -0.6776 C 0 0 0 0 0 0 -0.2971 1.0245 -0.6204 C 0 0 0 0 0 0 1.9697 4.0083 -1.1337 C 0 0 0 0 0 0 2.0966 5.3374 -0.9240 C 0 0 0 0 0 0 3.3779 6.0319 -1.0063 C 0 0 0 0 0 0 4.4337 5.4542 -1.2928 O 0 0 0 0 0 0 3.2767 7.3720 -0.7363 N 0 0 0 0 0 0 1.9875 7.8363 -0.4488 C 0 0 0 0 0 0 1.6923 9.1304 -0.1966 C 0 0 0 0 0 0 2.7739 10.2030 -0.1837 C 0 0 1 0 0 0 2.8075 10.5984 0.8334 H 0 0 0 0 0 0 4.1512 9.6041 -0.4422 C 0 0 0 0 0 0 4.3758 8.2896 -0.7045 C 0 0 0 0 0 0 5.6762 7.8408 -0.9298 N 0 0 0 0 0 0 5.2286 10.5435 -0.3734 C 0 0 0 0 0 0 6.1313 11.2663 -0.3145 N 0 0 0 0 0 0 2.4592 11.3540 -1.1335 C 0 0 0 0 0 0 2.5102 11.1583 -2.5302 C 0 0 0 0 0 0 2.1639 12.2027 -3.4088 C 0 0 0 0 0 0 1.7575 13.4615 -2.9016 C 0 0 0 0 0 0 1.7137 13.6486 -1.5063 C 0 0 0 0 0 0 2.0629 12.6079 -0.6256 C 0 0 0 0 0 0 1.3891 14.5320 -3.6856 O 0 0 0 0 0 0 1.4876 14.3963 -5.0956 C 0 0 0 0 0 0 0.3467 9.4904 0.2308 C 0 0 0 0 0 0 -0.1185 9.2201 1.3354 O 0 0 0 0 0 0 -0.3116 10.1482 -0.7378 N 0 0 0 0 0 0 -1.6172 10.7003 -0.7120 C 0 0 0 0 0 0 -2.6625 10.1836 0.0898 C 0 0 0 0 0 0 -3.9429 10.7688 0.0470 C 0 0 0 0 0 0 -4.1911 11.8664 -0.7991 C 0 0 0 0 0 0 -3.1574 12.3773 -1.6066 C 0 0 0 0 0 0 -1.8767 11.7931 -1.5664 C 0 0 0 0 0 0 0.8680 6.4925 -0.4590 S 0 0 0 0 0 0 -2.0146 -1.1603 -1.1643 H 0 0 0 0 0 0 -2.3177 -0.6101 0.5018 H 0 0 0 0 0 0 -3.6613 -0.9955 -0.5668 H 0 0 0 0 0 0 -2.6185 3.2472 -1.7539 H 0 0 0 0 0 0 -0.6344 4.6905 -1.8699 H 0 0 0 0 0 0 1.7969 1.4526 -0.3699 H 0 0 0 0 0 0 -0.1705 0.0111 -0.2727 H 0 0 0 0 0 0 2.8654 3.4604 -1.3952 H 0 0 0 0 0 0 5.8427 6.8549 -1.1331 H 0 0 0 0 0 0 6.5046 8.4245 -0.9036 H 0 0 0 0 0 0 2.8113 10.2033 -2.9376 H 0 0 0 0 0 0 2.2162 12.0127 -4.4700 H 0 0 0 0 0 0 1.4052 14.6047 -1.1084 H 0 0 0 0 0 0 2.0081 12.7788 0.4405 H 0 0 0 0 0 0 2.5107 14.1782 -5.4050 H 0 0 0 0 0 0 0.8221 13.6165 -5.4682 H 0 0 0 0 0 0 1.1935 15.3333 -5.5683 H 0 0 0 0 0 0 0.2539 10.3996 -1.5344 H 0 0 0 0 0 0 -2.5021 9.3362 0.7405 H 0 0 0 0 0 0 -4.7351 10.3723 0.6653 H 0 0 0 0 0 0 -5.1738 12.3149 -0.8287 H 0 0 0 0 0 0 -3.3456 13.2196 -2.2564 H 0 0 0 0 0 0 -1.0931 12.2015 -2.1892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 40 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 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 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 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 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 M END > ZINC03977398 > 16_R_15_18_23_17 > 81.3027 > 4.85552e-05 > 1 > 16_R_15_18_23_17 $$$$ ZINC03977412 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 1.2127 6.6236 5.0209 C 0 0 0 0 0 0 1.0698 7.6028 4.0027 O 0 0 0 0 0 0 0.7353 7.1785 2.7357 C 0 0 0 0 0 0 0.5467 5.8220 2.3741 C 0 0 0 0 0 0 0.1891 5.4823 1.0564 C 0 0 0 0 0 0 0.0232 6.4878 0.0865 C 0 0 0 0 0 0 0.2285 7.8458 0.4219 C 0 0 0 0 0 0 0.5720 8.1740 1.7519 C 0 0 0 0 0 0 0.0436 8.9448 -0.5883 C 0 0 0 0 0 0 -0.3046 10.0705 -0.2338 O 0 0 0 0 0 0 0.3173 8.6266 -1.8609 N 0 0 0 0 0 0 0.2692 9.5040 -2.8967 N 0 0 0 0 0 0 0.2288 9.1726 -4.1503 C 0 0 0 0 0 0 0.0913 7.8493 -4.8227 C 0 0 0 0 0 0 0.0342 7.7749 -6.1653 C 0 0 0 0 0 0 0.1201 8.9735 -6.9877 C 0 0 0 0 0 0 0.0738 8.9121 -8.3929 C 0 0 0 0 0 0 0.1619 10.0978 -9.1438 C 0 0 0 0 0 0 0.2956 11.3386 -8.4916 C 0 0 0 0 0 0 0.3431 11.4072 -7.0760 C 0 0 0 0 0 0 0.2547 10.2138 -6.3247 C 0 0 0 0 0 0 0.3018 10.3063 -4.9461 O 0 0 0 0 0 0 0.4715 12.5837 -6.3684 O 0 0 0 0 0 0 0.5767 13.8006 -7.0916 C 0 0 0 0 0 0 -0.0087 6.6614 -3.9894 C 0 0 0 0 0 0 0.8188 6.3044 -3.1534 O 0 0 0 0 0 0 -1.1437 5.9836 -4.2086 N 0 0 0 0 0 0 -1.6340 4.8950 -3.3676 C 0 0 0 0 0 0 -2.7697 5.3973 -2.4575 C 0 0 0 0 0 0 -3.1578 4.4020 -1.3777 C 0 0 0 0 0 0 -3.5551 3.0938 -1.7143 C 0 0 0 0 0 0 -3.8943 2.1767 -0.7030 C 0 0 0 0 0 0 -3.8503 2.5560 0.6620 C 0 0 0 0 0 0 -3.4709 3.8745 1.0041 C 0 0 0 0 0 0 -3.1253 4.7883 -0.0220 C 0 0 0 0 0 0 -3.4508 4.1960 2.3457 O 0 0 0 0 0 0 -3.3101 5.5615 2.7112 C 0 0 0 0 0 0 -4.1669 1.7054 1.7012 O 0 0 0 0 0 0 -4.5517 0.3743 1.3948 C 0 0 0 0 0 0 2.0165 5.9233 4.7901 H 0 0 0 0 0 0 1.4645 7.1159 5.9601 H 0 0 0 0 0 0 0.2846 6.0718 5.1764 H 0 0 0 0 0 0 0.6584 5.0229 3.0906 H 0 0 0 0 0 0 0.0292 4.4465 0.7922 H 0 0 0 0 0 0 -0.2710 6.1976 -0.9092 H 0 0 0 0 0 0 0.7123 9.2108 2.0253 H 0 0 0 0 0 0 0.6092 7.6796 -2.0985 H 0 0 0 0 0 0 -0.0620 6.8231 -6.6687 H 0 0 0 0 0 0 -0.0261 7.9623 -8.8981 H 0 0 0 0 0 0 0.1283 10.0572 -10.2230 H 0 0 0 0 0 0 0.3603 12.2263 -9.1017 H 0 0 0 0 0 0 1.4569 13.8071 -7.7359 H 0 0 0 0 0 0 -0.3146 13.9861 -7.6923 H 0 0 0 0 0 0 0.6775 14.6277 -6.3888 H 0 0 0 0 0 0 -1.7564 6.3272 -4.9328 H 0 0 0 0 0 0 -0.8287 4.4782 -2.7587 H 0 0 0 0 0 0 -1.9826 4.0822 -4.0048 H 0 0 0 0 0 0 -3.6554 5.6264 -3.0512 H 0 0 0 0 0 0 -2.4733 6.3343 -1.9832 H 0 0 0 0 0 0 -3.5992 2.7812 -2.7473 H 0 0 0 0 0 0 -4.1871 1.1825 -1.0015 H 0 0 0 0 0 0 -2.8222 5.7952 0.2203 H 0 0 0 0 0 0 -3.4166 5.6565 3.7916 H 0 0 0 0 0 0 -4.0799 6.1805 2.2484 H 0 0 0 0 0 0 -2.3281 5.9513 2.4451 H 0 0 0 0 0 0 -3.7547 -0.1625 0.8787 H 0 0 0 0 0 0 -4.7620 -0.1600 2.3211 H 0 0 0 0 0 0 -5.4581 0.3510 0.7884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 47 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 25 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC03977412 > 30.7465 > 4.63845e-05 > 1 $$$$ ZINC03977469 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 8.6390 -3.1404 -2.1290 C 0 0 0 0 0 0 7.1851 -3.5047 -1.8246 C 0 0 0 0 0 0 6.8499 -2.9734 -0.5513 O 0 0 0 0 0 0 5.5672 -3.1681 -0.0801 C 0 0 0 0 0 0 4.5588 -3.8932 -0.7623 C 0 0 0 0 0 0 3.2697 -4.0289 -0.2033 C 0 0 0 0 0 0 2.9938 -3.4595 1.0597 C 0 0 0 0 0 0 3.9897 -2.7382 1.7436 C 0 0 0 0 0 0 5.2655 -2.5963 1.1707 C 0 0 0 0 0 0 6.2407 -1.9043 1.8187 O 0 0 0 0 0 0 2.2461 -4.7970 -0.9333 C 0 0 0 0 0 0 1.0516 -4.3992 -1.2106 N 0 0 0 0 0 0 0.6856 -3.1142 -0.9609 N 0 0 0 0 0 0 -0.5638 -2.6447 -1.0908 C 0 0 0 0 0 0 -1.5199 -3.3546 -1.3985 O 0 0 0 0 0 0 -0.7688 -1.1507 -0.7925 C 0 0 1 0 0 0 -0.1932 -0.6088 -1.5443 H 0 0 0 0 0 0 -2.2432 -0.7137 -0.9479 C 0 0 0 0 0 0 -2.4384 0.7904 -0.8380 C 0 0 0 0 0 0 -2.8749 1.3652 0.3745 C 0 0 0 0 0 0 -3.0618 2.7577 0.4709 C 0 0 0 0 0 0 -2.8127 3.5810 -0.6439 C 0 0 0 0 0 0 -2.3748 3.0113 -1.8549 C 0 0 0 0 0 0 -2.1887 1.6188 -1.9526 C 0 0 0 0 0 0 -0.2721 -0.7803 0.5389 N 0 0 2 0 0 0 1.3042 -0.1465 0.6998 S 0 0 0 0 0 0 1.6455 -0.2630 2.1229 O 0 0 0 0 0 0 2.1245 -0.8008 -0.3310 O 0 0 0 0 0 0 1.0963 1.5795 0.2688 C 0 0 0 0 0 0 1.4546 2.0328 -1.0157 C 0 0 0 0 0 0 1.2921 3.3935 -1.3446 C 0 0 0 0 0 0 0.7736 4.2945 -0.3897 C 0 0 0 0 0 0 0.4238 3.8334 0.8977 C 0 0 0 0 0 0 0.5835 2.4728 1.2276 C 0 0 0 0 0 0 0.5906 5.7552 -0.7448 C 0 0 0 0 0 0 8.9435 -3.5288 -3.1010 H 0 0 0 0 0 0 8.7761 -2.0589 -2.1425 H 0 0 0 0 0 0 9.3112 -3.5545 -1.3772 H 0 0 0 0 0 0 7.0708 -4.5899 -1.8271 H 0 0 0 0 0 0 6.5337 -3.0890 -2.5951 H 0 0 0 0 0 0 4.7515 -4.3451 -1.7230 H 0 0 0 0 0 0 2.0166 -3.5675 1.5081 H 0 0 0 0 0 0 3.7729 -2.2872 2.7014 H 0 0 0 0 0 0 7.0177 -1.9049 1.2762 H 0 0 0 0 0 0 2.5325 -5.7944 -1.2687 H 0 0 0 0 0 0 1.4274 -2.4708 -0.6894 H 0 0 0 0 0 0 -2.8663 -1.2167 -0.2067 H 0 0 0 0 0 0 -2.6276 -1.0319 -1.9188 H 0 0 0 0 0 0 -3.0641 0.7403 1.2353 H 0 0 0 0 0 0 -3.3941 3.1942 1.4014 H 0 0 0 0 0 0 -2.9521 4.6494 -0.5688 H 0 0 0 0 0 0 -2.1796 3.6435 -2.7087 H 0 0 0 0 0 0 -1.8550 1.1905 -2.8866 H 0 0 0 0 0 0 -0.4558 -1.4942 1.2413 H 0 0 0 0 0 0 1.8525 1.3374 -1.7395 H 0 0 0 0 0 0 1.5651 3.7403 -2.3308 H 0 0 0 0 0 0 0.0256 4.5167 1.6338 H 0 0 0 0 0 0 0.3149 2.1055 2.2071 H 0 0 0 0 0 0 -0.2738 6.1738 -0.2283 H 0 0 0 0 0 0 1.4736 6.3265 -0.4574 H 0 0 0 0 0 0 0.4330 5.8804 -1.8164 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 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 25 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 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 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03977469 > 16_R_25_14_18_17 > -25.0109 > 7.11269e-05 > 1 > 16_R_25_14_18_17 > 25_R_26_16_54 $$$$ ZINC03977553 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 19.3861 1.7864 2.8981 C 0 0 0 0 0 0 18.0992 1.1881 2.8555 O 0 0 0 0 0 0 17.6355 0.5601 3.9904 C 0 0 0 0 0 0 18.3572 0.4747 5.2060 C 0 0 0 0 0 0 17.8020 -0.1892 6.3159 C 0 0 0 0 0 0 16.5243 -0.7729 6.2274 C 0 0 0 0 0 0 15.7873 -0.6967 5.0216 C 0 0 0 0 0 0 16.3580 -0.0284 3.9147 C 0 0 0 0 0 0 14.4308 -1.3007 4.8838 C 0 0 0 0 0 0 13.7792 -1.2727 3.8364 O 0 0 0 0 0 0 13.9871 -1.8622 6.0333 O 0 0 0 0 0 0 12.7891 -2.5293 6.0341 C 0 0 0 0 0 0 11.6343 -1.8778 6.5120 C 0 0 0 0 0 0 10.3998 -2.5512 6.5333 C 0 0 0 0 0 0 10.3127 -3.8870 6.0841 C 0 0 0 0 0 0 11.4779 -4.5485 5.6421 C 0 0 0 0 0 0 12.7264 -3.8776 5.6118 C 0 0 0 0 0 0 13.9038 -4.4638 5.1958 O 0 0 0 0 0 0 13.8478 -5.7618 4.6233 C 0 0 0 0 0 0 9.0338 -4.6197 6.1061 C 0 0 0 0 0 0 7.9129 -4.2004 5.6268 N 0 0 0 0 0 0 7.8650 -3.0450 4.9130 N 0 0 0 0 0 0 6.7361 -2.5142 4.4219 C 0 0 0 0 0 0 5.6168 -2.9971 4.6063 O 0 0 0 0 0 0 6.8753 -1.2262 3.6121 C 0 0 0 0 0 0 5.7612 -1.1370 2.6799 N 0 0 0 0 0 0 5.8700 -0.9918 1.3584 C 0 0 0 0 0 0 6.9295 -0.7181 0.7994 O 0 0 0 0 0 0 4.5896 -1.1243 0.5883 C 0 0 0 0 0 0 3.5815 -2.0429 0.9988 C 0 0 0 0 0 0 2.3811 -2.1788 0.2636 C 0 0 0 0 0 0 2.2235 -1.3874 -0.8844 C 0 0 0 0 0 0 3.2017 -0.5067 -1.2959 C 0 0 0 0 0 0 4.4021 -0.3531 -0.5853 C 0 0 0 0 0 0 2.7999 0.1214 -2.4296 O 0 0 0 0 0 0 1.5286 -0.3970 -2.7255 C 0 0 0 0 0 0 1.1766 -1.3406 -1.7463 O 0 0 0 0 0 0 19.4328 2.5785 3.6467 H 0 0 0 0 0 0 20.1624 1.0479 3.1026 H 0 0 0 0 0 0 19.6059 2.2355 1.9296 H 0 0 0 0 0 0 19.3391 0.9093 5.3126 H 0 0 0 0 0 0 18.3599 -0.2517 7.2390 H 0 0 0 0 0 0 16.1237 -1.2795 7.0939 H 0 0 0 0 0 0 15.8106 0.0382 2.9846 H 0 0 0 0 0 0 11.6983 -0.8566 6.8587 H 0 0 0 0 0 0 9.5230 -2.0437 6.9115 H 0 0 0 0 0 0 11.3929 -5.5762 5.3231 H 0 0 0 0 0 0 14.8436 -6.0475 4.2844 H 0 0 0 0 0 0 13.5227 -6.5053 5.3521 H 0 0 0 0 0 0 13.1854 -5.7886 3.7568 H 0 0 0 0 0 0 9.0441 -5.6089 6.5657 H 0 0 0 0 0 0 8.7544 -2.6074 4.7222 H 0 0 0 0 0 0 7.8390 -1.2091 3.0994 H 0 0 0 0 0 0 6.8473 -0.3714 4.2876 H 0 0 0 0 0 0 4.8641 -1.4116 3.0531 H 0 0 0 0 0 0 3.7260 -2.6607 1.8743 H 0 0 0 0 0 0 1.6113 -2.8726 0.5674 H 0 0 0 0 0 0 5.1613 0.3361 -0.9268 H 0 0 0 0 0 0 1.5491 -0.8767 -3.7048 H 0 0 0 0 0 0 0.7970 0.4116 -2.7348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 44 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 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 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 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03977553 > 8.74093 > 0.000135313 > 1 $$$$ ZINC03979776 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 13.2757 19.3141 -3.0318 C 0 0 0 0 0 0 12.1518 18.7011 -2.4173 O 0 0 0 0 0 0 11.3507 17.8889 -3.1901 C 0 0 0 0 0 0 11.5679 17.6301 -4.5652 C 0 0 0 0 0 0 10.6906 16.7885 -5.2743 C 0 0 0 0 0 0 9.5933 16.1938 -4.6244 C 0 0 0 0 0 0 9.3674 16.4331 -3.2483 C 0 0 0 0 0 0 10.2482 17.2874 -2.5504 C 0 0 0 0 0 0 8.2772 15.8868 -2.5156 N 0 0 0 0 0 0 7.4577 14.8630 -2.8192 C 0 0 0 0 0 0 7.5256 14.2008 -3.8517 O 0 0 0 0 0 0 6.3687 14.5224 -1.8011 C 0 0 0 0 0 0 6.6675 15.1550 -0.1165 S 0 0 0 0 0 0 5.1986 14.6238 0.7856 C 0 0 0 0 0 0 5.1255 14.9803 2.2721 C 0 0 2 0 0 0 3.6712 14.9283 2.7731 C 0 0 1 0 0 0 3.1474 15.7227 2.2381 H 0 0 0 0 0 0 2.9833 13.6144 2.3364 C 0 0 1 0 0 0 1.9134 13.7456 2.5066 H 0 0 0 0 0 0 3.1734 13.4445 0.8272 C 0 0 0 0 0 0 2.2623 12.8169 0.0654 C 0 0 0 0 0 0 4.2892 13.9731 0.1691 N 0 0 0 0 0 0 3.4348 12.3868 3.1539 C 0 0 0 0 0 0 4.5964 11.9938 3.0549 O 0 0 0 0 0 0 2.5031 11.8211 3.9394 N 0 0 0 0 0 0 2.5976 10.7213 4.8313 C 0 0 0 0 0 0 3.6851 9.8158 4.8684 C 0 0 0 0 0 0 3.6861 8.7491 5.7855 C 0 0 0 0 0 0 2.6028 8.5765 6.6648 C 0 0 0 0 0 0 1.5144 9.4682 6.6261 C 0 0 0 0 0 0 1.5016 10.5471 5.7068 C 0 0 0 0 0 0 0.4683 11.4590 5.6042 O 0 0 0 0 0 0 -0.6202 11.3434 6.5091 C 0 0 0 0 0 0 3.5229 15.2596 4.2281 C 0 0 0 0 0 0 2.7613 16.1679 4.9098 C 0 0 0 0 0 0 3.0570 15.9853 6.2891 C 0 0 0 0 0 0 3.9782 14.9790 6.3473 C 0 0 0 0 0 0 4.2727 14.5289 5.0989 O 0 0 0 0 0 0 5.7150 16.3073 2.5179 C 0 0 0 0 0 0 6.1756 17.3534 2.7095 N 0 0 0 0 0 0 13.9760 18.5702 -3.4143 H 0 0 0 0 0 0 12.9738 19.9782 -3.8427 H 0 0 0 0 0 0 13.8055 19.9159 -2.2935 H 0 0 0 0 0 0 12.3972 18.0664 -5.1004 H 0 0 0 0 0 0 10.8573 16.5978 -6.3242 H 0 0 0 0 0 0 8.9378 15.5639 -5.2067 H 0 0 0 0 0 0 10.0913 17.4911 -1.5013 H 0 0 0 0 0 0 8.1222 16.2857 -1.6018 H 0 0 0 0 0 0 5.4229 14.9184 -2.1712 H 0 0 0 0 0 0 6.2626 13.4378 -1.7557 H 0 0 0 0 0 0 2.4012 12.7121 -1.0016 H 0 0 0 0 0 0 1.3673 12.3884 0.4920 H 0 0 0 0 0 0 5.7388 14.2680 2.8233 H 0 0 0 0 0 0 1.6082 12.2844 3.9822 H 0 0 0 0 0 0 4.5282 9.9139 4.2019 H 0 0 0 0 0 0 4.5205 8.0630 5.8103 H 0 0 0 0 0 0 2.6050 7.7563 7.3682 H 0 0 0 0 0 0 0.6999 9.2995 7.3130 H 0 0 0 0 0 0 -0.2899 11.4365 7.5447 H 0 0 0 0 0 0 -1.3335 12.1452 6.3185 H 0 0 0 0 0 0 -1.1470 10.3970 6.3804 H 0 0 0 0 0 0 2.0763 16.8797 4.4719 H 0 0 0 0 0 0 2.6506 16.5237 7.1332 H 0 0 0 0 0 0 4.5050 14.4847 7.1514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 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 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 34 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 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 39 40 3 0 0 0 M END > ZINC03979776 > 16_R_34_15_18_17 > 18_S_23_20_16_19 > -1.68764 > 0.000115558 > 1 > 15_R_14_39_16_53 > 16_R_34_15_18_17 > 18_S_23_20_16_19 $$$$ ZINC03979776 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 8.8749 13.7847 -5.4196 C 0 0 0 0 0 0 8.4011 14.1333 -4.1269 O 0 0 0 0 0 0 9.1942 14.9425 -3.3423 C 0 0 0 0 0 0 10.4624 15.4379 -3.7319 C 0 0 0 0 0 0 11.2003 16.2602 -2.8594 C 0 0 0 0 0 0 10.6882 16.5959 -1.5923 C 0 0 0 0 0 0 9.4248 16.1060 -1.1866 C 0 0 0 0 0 0 8.6920 15.2872 -2.0719 C 0 0 0 0 0 0 8.8232 16.3866 0.0696 N 0 0 0 0 0 0 9.2815 17.0547 1.1396 C 0 0 0 0 0 0 10.3924 17.5750 1.2212 O 0 0 0 0 0 0 8.3280 17.1238 2.3343 C 0 0 0 0 0 0 6.6693 17.7708 1.9357 S 0 0 0 0 0 0 5.6670 16.3494 1.5808 C 0 0 0 0 0 0 4.3394 16.3036 1.8402 C 0 0 0 0 0 0 3.5647 15.0437 1.4719 C 0 0 1 0 0 0 3.3829 15.1629 0.4030 H 0 0 0 0 0 0 4.4707 13.7865 1.6180 C 0 0 1 0 0 0 4.0186 12.9658 1.0598 H 0 0 0 0 0 0 5.8454 14.0954 0.9972 C 0 0 0 0 0 0 6.5675 12.9291 0.3570 C 0 0 0 0 0 0 6.3484 15.2732 0.9850 N 0 0 0 0 0 0 4.6543 13.3307 3.0872 C 0 0 0 0 0 0 5.5301 13.8223 3.8001 O 0 0 0 0 0 0 3.8013 12.3800 3.5050 N 0 0 0 0 0 0 3.6406 11.8189 4.7963 C 0 0 0 0 0 0 4.6682 11.7672 5.7672 C 0 0 0 0 0 0 4.4230 11.1809 7.0223 C 0 0 0 0 0 0 3.1577 10.6377 7.3095 C 0 0 0 0 0 0 2.1364 10.6760 6.3412 C 0 0 0 0 0 0 2.3709 11.2655 5.0740 C 0 0 0 0 0 0 1.4255 11.3353 4.0694 O 0 0 0 0 0 0 0.0883 10.9774 4.3848 C 0 0 0 0 0 0 2.2097 14.9248 2.1057 C 0 0 0 0 0 0 0.9586 14.6869 1.6077 C 0 0 0 0 0 0 0.0799 14.6577 2.7261 C 0 0 0 0 0 0 0.8599 14.8789 3.8248 C 0 0 0 0 0 0 2.1595 15.0405 3.4618 O 0 0 0 0 0 0 3.6466 17.3953 2.4529 C 0 0 0 0 0 0 3.0690 18.2904 2.9093 N 0 0 0 0 0 0 9.0231 14.6685 -6.0416 H 0 0 0 0 0 0 9.8071 13.2209 -5.3637 H 0 0 0 0 0 0 8.1376 13.1533 -5.9151 H 0 0 0 0 0 0 10.8921 15.2042 -4.6938 H 0 0 0 0 0 0 12.1660 16.6378 -3.1616 H 0 0 0 0 0 0 11.2837 17.2312 -0.9545 H 0 0 0 0 0 0 7.7230 14.9102 -1.7804 H 0 0 0 0 0 0 7.8896 16.0084 0.2135 H 0 0 0 0 0 0 8.2440 16.1412 2.7995 H 0 0 0 0 0 0 8.7687 17.7818 3.0835 H 0 0 0 0 0 0 7.6299 13.1503 0.2452 H 0 0 0 0 0 0 6.1531 12.7238 -0.6299 H 0 0 0 0 0 0 6.4731 12.0338 0.9718 H 0 0 0 0 0 0 3.0412 12.1516 2.8816 H 0 0 0 0 0 0 5.6503 12.1692 5.5679 H 0 0 0 0 0 0 5.2088 11.1485 7.7632 H 0 0 0 0 0 0 2.9715 10.1872 8.2738 H 0 0 0 0 0 0 1.1819 10.2418 6.5947 H 0 0 0 0 0 0 -0.2960 11.5644 5.2202 H 0 0 0 0 0 0 -0.5490 11.1761 3.5232 H 0 0 0 0 0 0 0.0050 9.9154 4.6190 H 0 0 0 0 0 0 0.7026 14.5516 0.5666 H 0 0 0 0 0 0 -0.9889 14.4998 2.7286 H 0 0 0 0 0 0 0.6668 14.9516 4.8860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 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 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 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 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 22 2 0 0 0 20 21 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 39 40 3 0 0 0 M END > ZINC03979776 > 16_R_34_15_18_17 > 18_S_23_20_16_19 > 10.8972 > 7.80179e-05 > 1 > 16_R_34_15_18_17 > 18_S_23_20_16_19 $$$$ ZINC03979796 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 5.3302 3.9979 10.8952 C 0 0 0 0 0 0 4.8983 4.9514 9.8005 C 0 0 0 0 0 0 4.4130 6.2322 10.1291 C 0 0 0 0 0 0 4.0086 7.1174 9.1113 C 0 0 0 0 0 0 4.0808 6.7370 7.7513 C 0 0 0 0 0 0 4.5685 5.4459 7.4307 C 0 0 0 0 0 0 4.9731 4.5606 8.4492 C 0 0 0 0 0 0 3.6422 7.7059 6.7024 C 0 0 0 0 0 0 3.2241 8.8330 6.9735 O 0 0 0 0 0 0 3.7345 7.2408 5.2449 C 0 0 0 0 0 0 3.1580 8.4792 4.0402 S 0 0 0 0 0 0 3.3698 7.6936 2.4652 C 0 0 0 0 0 0 3.0153 8.2844 1.3021 C 0 0 0 0 0 0 3.2026 7.5684 -0.0255 C 0 0 2 0 0 0 2.3164 7.8038 -0.6178 H 0 0 0 0 0 0 3.2879 6.0239 0.1581 C 0 0 1 0 0 0 3.8755 5.6094 -0.6621 H 0 0 0 0 0 0 3.9451 5.6500 1.4988 C 0 0 0 0 0 0 4.6264 4.2968 1.5485 C 0 0 0 0 0 0 3.9529 6.4184 2.5185 N 0 0 0 0 0 0 1.8954 5.3632 0.1132 C 0 0 0 0 0 0 0.9170 5.9662 0.5519 O 0 0 0 0 0 0 1.8402 4.1414 -0.4472 N 0 0 0 0 0 0 0.7510 3.2452 -0.6061 C 0 0 0 0 0 0 -0.6018 3.5716 -0.3455 C 0 0 0 0 0 0 -1.6106 2.6108 -0.5409 C 0 0 0 0 0 0 -1.2778 1.3239 -0.9988 C 0 0 0 0 0 0 0.0648 0.9955 -1.2645 C 0 0 0 0 0 0 1.0906 1.9545 -1.0716 C 0 0 0 0 0 0 2.4297 1.7096 -1.3103 O 0 0 0 0 0 0 2.8015 0.4213 -1.7797 C 0 0 0 0 0 0 4.3726 8.1144 -0.7798 C 0 0 0 0 0 0 4.4990 8.7721 -1.9718 C 0 0 0 0 0 0 5.8871 9.0334 -2.1399 C 0 0 0 0 0 0 6.5051 8.5148 -1.0379 C 0 0 0 0 0 0 5.5950 7.9475 -0.2012 O 0 0 0 0 0 0 2.3964 9.5699 1.2563 C 0 0 0 0 0 0 1.8950 10.6099 1.1579 N 0 0 0 0 0 0 4.4827 3.3977 11.2268 H 0 0 0 0 0 0 6.1114 3.3248 10.5410 H 0 0 0 0 0 0 5.7218 4.5437 11.7542 H 0 0 0 0 0 0 4.3474 6.5433 11.1620 H 0 0 0 0 0 0 3.6389 8.0974 9.3815 H 0 0 0 0 0 0 4.6423 5.1086 6.4076 H 0 0 0 0 0 0 5.3410 3.5786 8.1879 H 0 0 0 0 0 0 3.1392 6.3365 5.1234 H 0 0 0 0 0 0 4.7711 6.9923 5.0197 H 0 0 0 0 0 0 5.2225 4.1319 0.6512 H 0 0 0 0 0 0 5.2914 4.2353 2.4107 H 0 0 0 0 0 0 3.8853 3.5018 1.6328 H 0 0 0 0 0 0 2.7116 3.7486 -0.7710 H 0 0 0 0 0 0 -0.8967 4.5502 0.0007 H 0 0 0 0 0 0 -2.6412 2.8655 -0.3391 H 0 0 0 0 0 0 -2.0545 0.5877 -1.1482 H 0 0 0 0 0 0 0.2793 -0.0016 -1.6162 H 0 0 0 0 0 0 2.3379 0.1978 -2.7415 H 0 0 0 0 0 0 3.8819 0.3868 -1.9199 H 0 0 0 0 0 0 2.5383 -0.3564 -1.0614 H 0 0 0 0 0 0 3.6914 9.0407 -2.6380 H 0 0 0 0 0 0 6.3723 9.5427 -2.9602 H 0 0 0 0 0 0 7.5320 8.4679 -0.7040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 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 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 20 2 0 0 0 18 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 28 55 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 37 38 3 0 0 0 M END > ZINC03979796 > 14_S_32_13_16_15 > 16_S_21_18_14_17 > 24.6464 > 0.000156821 > 1 > 14_S_32_13_16_15 > 16_S_21_18_14_17 $$$$ ZINC03979796 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.1178 4.5861 11.0367 C 0 0 0 0 0 0 5.4901 5.4150 9.9354 C 0 0 0 0 0 0 4.9931 6.7028 10.2152 C 0 0 0 0 0 0 4.4069 7.4721 9.1916 C 0 0 0 0 0 0 4.3076 6.9673 7.8745 C 0 0 0 0 0 0 4.8074 5.6695 7.6033 C 0 0 0 0 0 0 5.3937 4.9003 8.6276 C 0 0 0 0 0 0 3.6780 7.8150 6.8185 C 0 0 0 0 0 0 3.2176 8.9339 7.0508 O 0 0 0 0 0 0 3.6174 7.2326 5.4035 C 0 0 0 0 0 0 2.8868 8.3651 4.1794 S 0 0 0 0 0 0 2.9333 7.3783 2.6742 C 0 0 0 0 0 0 2.4037 8.0198 1.3941 C 0 0 2 0 0 0 2.9604 7.3472 0.1228 C 0 0 2 0 0 0 2.2856 7.6411 -0.6830 H 0 0 0 0 0 0 2.9362 5.8023 0.2348 C 0 0 1 0 0 0 3.6496 5.4193 -0.4975 H 0 0 0 0 0 0 3.4061 5.3416 1.6193 C 0 0 0 0 0 0 3.9439 4.1249 1.8112 C 0 0 0 0 0 0 3.3713 6.1818 2.7344 N 0 0 0 0 0 0 1.5688 5.2212 -0.1743 C 0 0 0 0 0 0 0.5479 5.8831 0.0090 O 0 0 0 0 0 0 1.5925 3.9950 -0.7223 N 0 0 0 0 0 0 0.5375 3.1649 -1.1835 C 0 0 0 0 0 0 -0.8144 3.5718 -1.2895 C 0 0 0 0 0 0 -1.7876 2.6740 -1.7646 C 0 0 0 0 0 0 -1.4190 1.3698 -2.1387 C 0 0 0 0 0 0 -0.0757 0.9613 -2.0402 C 0 0 0 0 0 0 0.9144 1.8563 -1.5629 C 0 0 0 0 0 0 2.2520 1.5311 -1.4399 O 0 0 0 0 0 0 2.6592 0.2197 -1.8034 C 0 0 0 0 0 0 4.3011 7.8722 -0.2963 C 0 0 0 0 0 0 4.7402 8.5539 -1.3973 C 0 0 0 0 0 0 6.1309 8.7789 -1.2020 C 0 0 0 0 0 0 6.4379 8.2172 0.0042 C 0 0 0 0 0 0 5.3332 7.6583 0.5667 O 0 0 0 0 0 0 2.5761 9.4834 1.3715 C 0 0 0 0 0 0 2.7057 10.6348 1.3453 N 0 0 0 0 0 0 5.3560 3.9889 11.5384 H 0 0 0 0 0 0 6.8746 3.9119 10.6350 H 0 0 0 0 0 0 6.5976 5.2248 11.7789 H 0 0 0 0 0 0 5.0576 7.1079 11.2151 H 0 0 0 0 0 0 4.0309 8.4593 9.4245 H 0 0 0 0 0 0 4.7524 5.2378 6.6151 H 0 0 0 0 0 0 5.7688 3.9116 8.4048 H 0 0 0 0 0 0 3.0304 6.3149 5.4260 H 0 0 0 0 0 0 4.6257 6.9758 5.0800 H 0 0 0 0 0 0 4.0435 3.4142 1.0044 H 0 0 0 0 0 0 4.2984 3.8175 2.7848 H 0 0 0 0 0 0 1.3250 7.8689 1.4126 H 0 0 0 0 0 0 2.4958 3.5504 -0.7875 H 0 0 0 0 0 0 -1.1334 4.5658 -1.0169 H 0 0 0 0 0 0 -2.8181 2.9898 -1.8419 H 0 0 0 0 0 0 -2.1681 0.6817 -2.5034 H 0 0 0 0 0 0 0.1677 -0.0464 -2.3388 H 0 0 0 0 0 0 2.4607 0.0179 -2.8569 H 0 0 0 0 0 0 3.7331 0.1195 -1.6464 H 0 0 0 0 0 0 2.1654 -0.5357 -1.1905 H 0 0 0 0 0 0 4.1343 8.8623 -2.2374 H 0 0 0 0 0 0 6.8189 9.2933 -1.8573 H 0 0 0 0 0 0 7.3455 8.1321 0.5848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 28 55 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 37 38 3 0 0 0 M END > ZINC03979796 > 14_S_32_13_16_15 > 16_S_21_18_14_17 > 7.00232 > 7.25804e-05 > 1 > 13_R_12_37_14_50 > 14_S_32_13_16_15 > 16_S_21_18_14_17 $$$$ ZINC03979813 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.5429 4.7113 3.8544 C 0 0 0 0 0 0 4.4919 3.3035 3.6716 O 0 0 0 0 0 0 3.3333 2.6434 4.0152 C 0 0 0 0 0 0 2.1831 3.2740 4.5402 C 0 0 0 0 0 0 1.0407 2.5143 4.8475 C 0 0 0 0 0 0 1.0098 1.1207 4.6297 C 0 0 0 0 0 0 2.1681 0.4701 4.1183 C 0 0 0 0 0 0 3.3141 1.2501 3.8182 C 0 0 0 0 0 0 2.1327 -0.8971 3.9252 O 0 0 0 0 0 0 3.2935 -1.5616 3.4425 C 0 0 0 0 0 0 -0.2566 0.4288 4.9793 C 0 0 0 0 0 0 -0.9276 -0.3924 4.2436 N 0 0 0 0 0 0 -0.4382 -0.7406 3.0333 N 0 0 0 0 0 0 -1.0774 -1.4815 2.1190 C 0 0 0 0 0 0 -2.2375 -1.8784 2.2534 O 0 0 0 0 0 0 -0.2856 -1.8380 0.8528 C 0 0 2 0 0 0 0.7786 -1.8412 1.0866 H 0 0 0 0 0 0 -0.5604 -0.8242 -0.2507 C 0 0 0 0 0 0 0.1599 0.4833 -0.3167 C 0 0 0 0 0 0 1.2209 0.8238 0.5595 C 0 0 0 0 0 0 1.8597 2.0755 0.4651 C 0 0 0 0 0 0 1.4561 3.0029 -0.5113 C 0 0 0 0 0 0 0.4191 2.6730 -1.4026 C 0 0 0 0 0 0 -0.2241 1.4189 -1.3136 C 0 0 0 0 0 0 -1.3117 1.0527 -2.2833 C 0 0 0 0 0 0 -1.7003 1.8197 -3.1601 O 0 0 0 0 0 0 -1.8151 -0.1829 -2.1173 N 0 0 0 0 0 0 -2.5431 -0.4822 -2.7486 H 0 0 0 0 0 0 -1.4738 -1.0897 -1.1361 N 0 0 0 0 0 0 -0.6628 -3.1980 0.4761 N 0 0 0 0 0 0 0.1678 -4.2328 0.3441 C 0 0 0 0 0 0 1.3911 -4.1235 0.4182 O 0 0 0 0 0 0 -0.4852 -5.5476 0.0320 C 0 0 0 0 0 0 -1.7550 -5.8760 0.5639 C 0 0 0 0 0 0 -2.3479 -7.1206 0.2726 C 0 0 0 0 0 0 -1.6742 -8.0492 -0.5435 C 0 0 0 0 0 0 -0.4036 -7.7366 -1.0630 C 0 0 0 0 0 0 0.1898 -6.4924 -0.7716 C 0 0 0 0 0 0 5.5182 5.0802 3.5371 H 0 0 0 0 0 0 3.7874 5.2193 3.2533 H 0 0 0 0 0 0 4.4139 4.9824 4.9031 H 0 0 0 0 0 0 2.1488 4.3389 4.7142 H 0 0 0 0 0 0 0.1699 3.0187 5.2422 H 0 0 0 0 0 0 4.2131 0.8019 3.4243 H 0 0 0 0 0 0 3.0874 -2.6292 3.3622 H 0 0 0 0 0 0 4.1370 -1.4395 4.1234 H 0 0 0 0 0 0 3.5739 -1.2084 2.4491 H 0 0 0 0 0 0 -0.6882 0.6829 5.9479 H 0 0 0 0 0 0 0.5356 -0.5056 2.9010 H 0 0 0 0 0 0 1.5766 0.1407 1.3121 H 0 0 0 0 0 0 2.6664 2.3255 1.1396 H 0 0 0 0 0 0 1.9478 3.9627 -0.5854 H 0 0 0 0 0 0 0.1182 3.3811 -2.1629 H 0 0 0 0 0 0 -1.6561 -3.3623 0.4108 H 0 0 0 0 0 0 -2.2798 -5.1836 1.2075 H 0 0 0 0 0 0 -3.3181 -7.3650 0.6809 H 0 0 0 0 0 0 -2.1285 -9.0042 -0.7647 H 0 0 0 0 0 0 0.1186 -8.4515 -1.6823 H 0 0 0 0 0 0 1.1687 -6.2589 -1.1673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 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 30 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 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 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 37 38 1 0 0 0 37 58 1 0 0 0 38 59 1 0 0 0 M END > ZINC03979813 > 16_S_30_14_18_17 > 24.75 > 6.20473e-05 > 1 > 16_S_30_14_18_17 $$$$ ZINC03979813 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.2337 5.2300 1.7139 C 0 0 0 0 0 0 2.1422 4.2553 2.2053 O 0 0 0 0 0 0 1.6419 3.2428 2.9935 C 0 0 0 0 0 0 0.3133 3.1909 3.4746 C 0 0 0 0 0 0 -0.1111 2.1053 4.2621 C 0 0 0 0 0 0 0.7717 1.0513 4.5732 C 0 0 0 0 0 0 2.1111 1.0946 4.1087 C 0 0 0 0 0 0 2.5271 2.1995 3.3252 C 0 0 0 0 0 0 2.9474 0.0414 4.4190 O 0 0 0 0 0 0 4.3479 0.2308 4.2740 C 0 0 0 0 0 0 0.2493 -0.0734 5.3784 C 0 0 0 0 0 0 0.1274 -1.2892 4.9656 N 0 0 0 0 0 0 0.5497 -1.5877 3.7127 N 0 0 0 0 0 0 0.0466 -2.5709 2.9482 C 0 0 0 0 0 0 -0.7476 -3.4111 3.3781 O 0 0 0 0 0 0 0.5039 -2.6335 1.4756 C 0 0 2 0 0 0 1.5114 -3.0419 1.4914 H 0 0 0 0 0 0 0.4538 -1.2353 0.9080 C 0 0 0 0 0 0 1.5856 -0.4236 0.6132 C 0 0 0 0 0 0 2.9285 -0.8555 0.7707 C 0 0 0 0 0 0 3.9960 0.0069 0.4467 C 0 0 0 0 0 0 3.7422 1.3103 -0.0194 C 0 0 0 0 0 0 2.4153 1.7518 -0.1727 C 0 0 0 0 0 0 1.3402 0.8895 0.1365 C 0 0 0 0 0 0 -0.0037 1.2970 -0.0127 C 0 0 0 0 0 0 -0.3208 2.5425 -0.4568 O 0 0 0 0 0 0 -1.0344 0.4804 0.2728 N 0 0 0 0 0 0 -1.2591 2.5754 -0.5578 H 0 0 0 0 0 0 -0.8090 -0.7578 0.7159 N 0 0 0 0 0 0 -0.3671 -3.5089 0.6993 N 0 0 0 0 0 0 0.0484 -4.4520 -0.1435 C 0 0 0 0 0 0 1.2380 -4.6618 -0.3770 O 0 0 0 0 0 0 -1.0318 -5.2969 -0.7539 C 0 0 0 0 0 0 -2.3014 -4.7506 -1.0585 C 0 0 0 0 0 0 -3.2995 -5.5538 -1.6453 C 0 0 0 0 0 0 -3.0346 -6.9046 -1.9407 C 0 0 0 0 0 0 -1.7690 -7.4513 -1.6557 C 0 0 0 0 0 0 -0.7707 -6.6485 -1.0692 C 0 0 0 0 0 0 1.7629 5.9114 1.0480 H 0 0 0 0 0 0 0.4262 4.7717 1.1414 H 0 0 0 0 0 0 0.8106 5.8240 2.5248 H 0 0 0 0 0 0 -0.4015 3.9678 3.2499 H 0 0 0 0 0 0 -1.1335 2.0742 4.6115 H 0 0 0 0 0 0 3.5304 2.2621 2.9339 H 0 0 0 0 0 0 4.8716 -0.6195 4.7107 H 0 0 0 0 0 0 4.6874 1.1288 4.7924 H 0 0 0 0 0 0 4.6374 0.2897 3.2252 H 0 0 0 0 0 0 -0.0957 0.1589 6.3862 H 0 0 0 0 0 0 1.1865 -0.9122 3.3140 H 0 0 0 0 0 0 3.1795 -1.8492 1.1063 H 0 0 0 0 0 0 5.0173 -0.3329 0.5524 H 0 0 0 0 0 0 4.5642 1.9698 -0.2619 H 0 0 0 0 0 0 2.2081 2.7530 -0.5232 H 0 0 0 0 0 0 -1.3483 -3.4495 0.9232 H 0 0 0 0 0 0 -2.5175 -3.7113 -0.8545 H 0 0 0 0 0 0 -4.2676 -5.1315 -1.8730 H 0 0 0 0 0 0 -3.7999 -7.5198 -2.3915 H 0 0 0 0 0 0 -1.5614 -8.4857 -1.8884 H 0 0 0 0 0 0 0.2017 -7.0710 -0.8571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 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 30 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 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 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 37 38 1 0 0 0 37 58 1 0 0 0 38 59 1 0 0 0 M END > ZINC03979813 > 16_S_30_14_18_17 > 19.0431 > 0.000116965 > 1 > 16_S_30_14_18_17 $$$$ ZINC03979895 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 15.2951 -0.7932 3.3913 C 0 0 0 0 0 0 14.4914 -1.5862 2.3509 C 0 0 0 0 0 0 13.1215 -1.8535 2.7915 N 0 0 0 0 0 0 13.0034 -3.0637 3.6086 C 0 0 0 0 0 0 12.7450 -4.3197 2.7681 C 0 0 0 0 0 0 12.0715 -1.0309 2.5190 C 0 0 0 0 0 0 10.7366 -1.4879 2.6362 C 0 0 0 0 0 0 9.6498 -0.6326 2.3723 C 0 0 0 0 0 0 9.8715 0.7085 1.9962 C 0 0 0 0 0 0 11.1933 1.1763 1.8746 C 0 0 0 0 0 0 12.2784 0.3126 2.1206 C 0 0 0 0 0 0 8.7413 1.6240 1.7610 C 0 0 0 0 0 0 7.7921 1.4286 0.9113 N 0 0 0 0 0 0 7.8974 0.4022 0.0311 N 0 0 0 0 0 0 6.9035 -0.0298 -0.7638 C 0 0 0 0 0 0 5.7521 0.4045 -0.6769 O 0 0 0 0 0 0 7.2346 -1.1062 -1.8207 C 0 0 1 0 0 0 7.7663 -0.5999 -2.6255 H 0 0 0 0 0 0 8.1044 -2.2302 -1.2678 C 0 0 0 0 0 0 9.5923 -2.1100 -1.2052 C 0 0 0 0 0 0 10.2924 -0.9710 -1.6786 C 0 0 0 0 0 0 11.6947 -0.8962 -1.5766 C 0 0 0 0 0 0 12.4198 -1.9599 -1.0121 C 0 0 0 0 0 0 11.7412 -3.1016 -0.5503 C 0 0 0 0 0 0 10.3345 -3.1796 -0.6398 C 0 0 0 0 0 0 9.6058 -4.3944 -0.1387 C 0 0 0 0 0 0 10.1842 -5.3534 0.3638 O 0 0 0 0 0 0 8.2691 -4.3392 -0.2752 N 0 0 0 0 0 0 7.7325 -5.1351 0.0370 H 0 0 0 0 0 0 7.5332 -3.3022 -0.8088 N 0 0 0 0 0 0 5.9810 -1.5924 -2.3965 N 0 0 0 0 0 0 5.7160 -1.7052 -3.6986 C 0 0 0 0 0 0 6.5801 -1.6113 -4.5685 O 0 0 0 0 0 0 4.2906 -2.0288 -4.0376 C 0 0 0 0 0 0 4.0024 -2.8425 -5.1550 C 0 0 0 0 0 0 2.6685 -3.1446 -5.4932 C 0 0 0 0 0 0 1.6117 -2.6253 -4.7213 C 0 0 0 0 0 0 1.8887 -1.7982 -3.6160 C 0 0 0 0 0 0 3.2226 -1.4963 -3.2770 C 0 0 0 0 0 0 14.8307 0.1651 3.6214 H 0 0 0 0 0 0 15.3881 -1.3459 4.3261 H 0 0 0 0 0 0 16.3030 -0.5934 3.0276 H 0 0 0 0 0 0 14.9986 -2.5307 2.1484 H 0 0 0 0 0 0 14.4813 -1.0582 1.3967 H 0 0 0 0 0 0 13.9182 -3.2055 4.1856 H 0 0 0 0 0 0 12.2156 -2.9394 4.3527 H 0 0 0 0 0 0 12.6901 -5.2037 3.4033 H 0 0 0 0 0 0 11.8053 -4.2544 2.2230 H 0 0 0 0 0 0 13.5409 -4.4857 2.0425 H 0 0 0 0 0 0 10.5213 -2.5038 2.9277 H 0 0 0 0 0 0 8.6413 -1.0066 2.4811 H 0 0 0 0 0 0 11.3849 2.2013 1.5913 H 0 0 0 0 0 0 13.2737 0.7149 2.0191 H 0 0 0 0 0 0 8.7083 2.5337 2.3619 H 0 0 0 0 0 0 8.8083 -0.0324 -0.0110 H 0 0 0 0 0 0 9.7839 -0.1329 -2.1297 H 0 0 0 0 0 0 12.2181 -0.0222 -1.9375 H 0 0 0 0 0 0 13.4961 -1.9043 -0.9316 H 0 0 0 0 0 0 12.3033 -3.9185 -0.1199 H 0 0 0 0 0 0 5.2058 -1.6536 -1.7548 H 0 0 0 0 0 0 4.8114 -3.2368 -5.7544 H 0 0 0 0 0 0 2.4575 -3.7713 -6.3476 H 0 0 0 0 0 0 0.5886 -2.8541 -4.9826 H 0 0 0 0 0 0 1.0773 -1.3884 -3.0317 H 0 0 0 0 0 0 3.4161 -0.8420 -2.4379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 52 1 0 0 0 11 53 1 0 0 0 12 13 2 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 55 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 31 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 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 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03979895 > 17_R_31_15_19_18 > 7.3026 > 7.63105e-05 > 1 > 17_R_31_15_19_18 $$$$ ZINC03979895 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 14.5420 -0.9410 4.8886 C 0 0 0 0 0 0 14.3542 -1.2590 3.3996 C 0 0 0 0 0 0 13.0149 -1.7778 3.1147 N 0 0 0 0 0 0 12.9628 -3.2411 3.1308 C 0 0 0 0 0 0 13.1568 -3.8329 1.7304 C 0 0 0 0 0 0 11.9334 -0.9870 2.8600 C 0 0 0 0 0 0 10.6973 -1.5417 2.4448 C 0 0 0 0 0 0 9.5800 -0.7249 2.1865 C 0 0 0 0 0 0 9.6701 0.6768 2.3222 C 0 0 0 0 0 0 10.8882 1.2396 2.7479 C 0 0 0 0 0 0 12.0037 0.4203 3.0077 C 0 0 0 0 0 0 8.5202 1.5655 2.0665 C 0 0 0 0 0 0 7.7322 1.5211 1.0467 N 0 0 0 0 0 0 7.9883 0.6602 0.0288 N 0 0 0 0 0 0 7.1545 0.4354 -1.0018 C 0 0 0 0 0 0 6.0705 1.0165 -1.1184 O 0 0 0 0 0 0 7.5968 -0.5271 -2.1300 C 0 0 1 0 0 0 8.1930 0.0724 -2.8111 H 0 0 0 0 0 0 8.3906 -1.6824 -1.5374 C 0 0 0 0 0 0 9.6875 -2.0881 -1.9638 C 0 0 0 0 0 0 10.4143 -1.4471 -3.0016 C 0 0 0 0 0 0 11.6946 -1.9113 -3.3673 C 0 0 0 0 0 0 12.2663 -3.0157 -2.7087 C 0 0 0 0 0 0 11.5541 -3.6630 -1.6826 C 0 0 0 0 0 0 10.2714 -3.2031 -1.3098 C 0 0 0 0 0 0 9.5302 -3.8290 -0.2838 C 0 0 0 0 0 0 10.0242 -4.8997 0.3934 O 0 0 0 0 0 0 8.3152 -3.3899 0.0912 N 0 0 0 0 0 0 9.3261 -5.2482 0.9254 H 0 0 0 0 0 0 7.7566 -2.3506 -0.5305 N 0 0 0 0 0 0 6.4018 -0.9436 -2.8687 N 0 0 0 0 0 0 6.0617 -2.1458 -3.3425 C 0 0 0 0 0 0 6.8752 -3.0305 -3.6007 O 0 0 0 0 0 0 4.6046 -2.3091 -3.6648 C 0 0 0 0 0 0 4.2120 -3.1331 -4.7425 C 0 0 0 0 0 0 2.8480 -3.3060 -5.0500 C 0 0 0 0 0 0 1.8645 -2.6632 -4.2743 C 0 0 0 0 0 0 2.2451 -1.8538 -3.1870 C 0 0 0 0 0 0 3.6090 -1.6804 -2.8790 C 0 0 0 0 0 0 13.8291 -0.1937 5.2361 H 0 0 0 0 0 0 14.4096 -1.8334 5.5005 H 0 0 0 0 0 0 15.5442 -0.5564 5.0780 H 0 0 0 0 0 0 15.1056 -1.9883 3.0922 H 0 0 0 0 0 0 14.5580 -0.3782 2.7900 H 0 0 0 0 0 0 13.7335 -3.6333 3.7964 H 0 0 0 0 0 0 12.0226 -3.5833 3.5642 H 0 0 0 0 0 0 13.0822 -4.9200 1.7537 H 0 0 0 0 0 0 12.4024 -3.4647 1.0373 H 0 0 0 0 0 0 14.1341 -3.5739 1.3232 H 0 0 0 0 0 0 10.5734 -2.6054 2.3154 H 0 0 0 0 0 0 8.6469 -1.1896 1.8981 H 0 0 0 0 0 0 10.9789 2.3089 2.8742 H 0 0 0 0 0 0 12.9107 0.9040 3.3332 H 0 0 0 0 0 0 8.3306 2.3408 2.8099 H 0 0 0 0 0 0 8.8327 0.1138 0.1219 H 0 0 0 0 0 0 10.0135 -0.6166 -3.5579 H 0 0 0 0 0 0 12.2400 -1.4253 -4.1647 H 0 0 0 0 0 0 13.2462 -3.3705 -2.9969 H 0 0 0 0 0 0 11.9786 -4.5183 -1.1767 H 0 0 0 0 0 0 5.6361 -0.2978 -2.7318 H 0 0 0 0 0 0 4.9638 -3.6353 -5.3356 H 0 0 0 0 0 0 2.5576 -3.9359 -5.8784 H 0 0 0 0 0 0 0.8183 -2.7982 -4.5078 H 0 0 0 0 0 0 1.4903 -1.3706 -2.5833 H 0 0 0 0 0 0 3.8795 -1.0710 -2.0276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 52 1 0 0 0 11 53 1 0 0 0 12 13 2 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 55 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 31 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 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 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03979895 > 17_R_31_15_19_18 > 0.0754376 > 0.000117964 > 1 > 17_R_31_15_19_18 $$$$ ZINC03979896 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 5.0801 -1.0044 -0.2485 C 0 0 0 0 0 0 4.2169 -1.3984 0.9566 C 0 0 0 0 0 0 3.6611 -0.2275 1.6376 N 0 0 0 0 0 0 4.4752 0.1962 2.7801 C 0 0 0 0 0 0 3.9754 -0.4098 4.0971 C 0 0 0 0 0 0 2.5096 0.3960 1.2565 C 0 0 0 0 0 0 1.9593 1.4516 2.0246 C 0 0 0 0 0 0 0.7772 2.1037 1.6271 C 0 0 0 0 0 0 0.1068 1.7149 0.4488 C 0 0 0 0 0 0 0.6300 0.6555 -0.3155 C 0 0 0 0 0 0 1.8187 0.0112 0.0802 C 0 0 0 0 0 0 -1.1378 2.3839 0.0268 C 0 0 0 0 0 0 -1.2856 3.6569 -0.1175 N 0 0 0 0 0 0 -0.1912 4.4567 -0.0592 N 0 0 0 0 0 0 -0.2195 5.7902 0.1063 C 0 0 0 0 0 0 -1.2712 6.4129 0.2723 O 0 0 0 0 0 0 1.1238 6.5536 0.0901 C 0 0 2 0 0 0 1.4101 6.6588 -0.9555 H 0 0 0 0 0 0 2.2280 5.8243 0.8499 C 0 0 0 0 0 0 3.0534 4.7612 0.2016 C 0 0 0 0 0 0 2.9017 4.3936 -1.1596 C 0 0 0 0 0 0 3.6894 3.3692 -1.7187 C 0 0 0 0 0 0 4.6440 2.7022 -0.9316 C 0 0 0 0 0 0 4.8122 3.0603 0.4177 C 0 0 0 0 0 0 4.0219 4.0825 0.9868 C 0 0 0 0 0 0 4.1893 4.4582 2.4317 C 0 0 0 0 0 0 4.9862 3.8920 3.1744 O 0 0 0 0 0 0 3.3810 5.4492 2.8479 N 0 0 0 0 0 0 3.4634 5.7502 3.8079 H 0 0 0 0 0 0 2.4238 6.1054 2.1025 N 0 0 0 0 0 0 0.8929 7.9079 0.5919 N 0 0 0 0 0 0 1.3012 9.0335 0.0047 C 0 0 0 0 0 0 2.1108 9.0505 -0.9206 O 0 0 0 0 0 0 0.7587 10.3001 0.5986 C 0 0 0 0 0 0 -0.5633 10.3608 1.1001 C 0 0 0 0 0 0 -1.0633 11.5613 1.6426 C 0 0 0 0 0 0 -0.2510 12.7108 1.6797 C 0 0 0 0 0 0 1.0593 12.6627 1.1668 C 0 0 0 0 0 0 1.5595 11.4628 0.6235 C 0 0 0 0 0 0 4.5037 -0.4620 -0.9972 H 0 0 0 0 0 0 5.9117 -0.3686 0.0560 H 0 0 0 0 0 0 5.4982 -1.8887 -0.7293 H 0 0 0 0 0 0 4.8218 -1.9799 1.6544 H 0 0 0 0 0 0 3.4186 -2.0761 0.6530 H 0 0 0 0 0 0 5.5153 -0.0943 2.6234 H 0 0 0 0 0 0 4.5031 1.2831 2.8498 H 0 0 0 0 0 0 4.0120 -1.4988 4.0685 H 0 0 0 0 0 0 4.5944 -0.0792 4.9313 H 0 0 0 0 0 0 2.9479 -0.1175 4.3119 H 0 0 0 0 0 0 2.4274 1.7824 2.9382 H 0 0 0 0 0 0 0.3795 2.8991 2.2418 H 0 0 0 0 0 0 0.1293 0.3355 -1.2179 H 0 0 0 0 0 0 2.1858 -0.7839 -0.5487 H 0 0 0 0 0 0 -1.9999 1.7457 -0.1710 H 0 0 0 0 0 0 0.6933 3.9721 -0.1163 H 0 0 0 0 0 0 2.1890 4.8791 -1.8082 H 0 0 0 0 0 0 3.5653 3.0965 -2.7571 H 0 0 0 0 0 0 5.2491 1.9156 -1.3593 H 0 0 0 0 0 0 5.5442 2.5405 1.0204 H 0 0 0 0 0 0 0.2041 7.9871 1.3237 H 0 0 0 0 0 0 -1.2083 9.4937 1.0599 H 0 0 0 0 0 0 -2.0737 11.6018 2.0235 H 0 0 0 0 0 0 -0.6360 13.6318 2.0930 H 0 0 0 0 0 0 1.6805 13.5465 1.1851 H 0 0 0 0 0 0 2.5636 11.4313 0.2235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 52 1 0 0 0 11 53 1 0 0 0 12 13 2 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 55 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 31 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 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 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03979896 > 17_S_31_15_19_18 > 6.39878 > 9.35933e-05 > 1 > 17_S_31_15_19_18 $$$$ ZINC03979896 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 5.0855 -0.9426 -0.3095 C 0 0 0 0 0 0 4.2677 -1.3703 0.9155 C 0 0 0 0 0 0 3.6974 -0.2196 1.6188 N 0 0 0 0 0 0 4.5126 0.2011 2.7611 C 0 0 0 0 0 0 4.0137 -0.4090 4.0765 C 0 0 0 0 0 0 2.5289 0.3864 1.2593 C 0 0 0 0 0 0 1.9915 1.4546 2.0195 C 0 0 0 0 0 0 0.7918 2.0875 1.6443 C 0 0 0 0 0 0 0.0868 1.6621 0.4995 C 0 0 0 0 0 0 0.5971 0.5908 -0.2568 C 0 0 0 0 0 0 1.8056 -0.0311 0.1138 C 0 0 0 0 0 0 -1.1807 2.3027 0.1043 C 0 0 0 0 0 0 -1.3516 3.5679 -0.0754 N 0 0 0 0 0 0 -0.2694 4.3869 -0.0754 N 0 0 0 0 0 0 -0.3198 5.7271 0.0261 C 0 0 0 0 0 0 -1.3794 6.3377 0.1843 O 0 0 0 0 0 0 1.0025 6.5167 -0.0920 C 0 0 2 0 0 0 1.2377 6.5799 -1.1532 H 0 0 0 0 0 0 2.0693 5.7606 0.6626 C 0 0 0 0 0 0 2.9361 4.7902 0.0860 C 0 0 0 0 0 0 2.8935 4.4188 -1.2835 C 0 0 0 0 0 0 3.7715 3.4329 -1.7788 C 0 0 0 0 0 0 4.6977 2.8102 -0.9215 C 0 0 0 0 0 0 4.7496 3.1738 0.4365 C 0 0 0 0 0 0 3.8688 4.1542 0.9429 C 0 0 0 0 0 0 3.8670 4.5225 2.3064 C 0 0 0 0 0 0 4.7257 3.9530 3.1934 O 0 0 0 0 0 0 3.0053 5.4313 2.8000 N 0 0 0 0 0 0 4.6111 4.3875 4.0242 H 0 0 0 0 0 0 2.1268 6.0343 1.9962 N 0 0 0 0 0 0 0.8427 7.8668 0.4433 N 0 0 0 0 0 0 1.1701 8.9903 -0.1918 C 0 0 0 0 0 0 1.7620 9.0021 -1.2701 O 0 0 0 0 0 0 0.8339 10.2610 0.5323 C 0 0 0 0 0 0 -0.3396 10.3638 1.3165 C 0 0 0 0 0 0 -0.6491 11.5683 1.9789 C 0 0 0 0 0 0 0.2051 12.6807 1.8557 C 0 0 0 0 0 0 1.3657 12.5915 1.0636 C 0 0 0 0 0 0 1.6752 11.3875 0.4006 C 0 0 0 0 0 0 4.4745 -0.4049 -1.0340 H 0 0 0 0 0 0 5.9106 -0.2912 -0.0211 H 0 0 0 0 0 0 5.5096 -1.8114 -0.8130 H 0 0 0 0 0 0 4.9078 -1.9398 1.5915 H 0 0 0 0 0 0 3.4817 -2.0696 0.6294 H 0 0 0 0 0 0 5.5528 -0.0883 2.6033 H 0 0 0 0 0 0 4.5395 1.2877 2.8330 H 0 0 0 0 0 0 4.0456 -1.4981 4.0420 H 0 0 0 0 0 0 4.6351 -0.0856 4.9116 H 0 0 0 0 0 0 2.9875 -0.1137 4.2941 H 0 0 0 0 0 0 2.4831 1.8148 2.9093 H 0 0 0 0 0 0 0.4089 2.8965 2.2515 H 0 0 0 0 0 0 0.0700 0.2438 -1.1338 H 0 0 0 0 0 0 2.1595 -0.8368 -0.5089 H 0 0 0 0 0 0 -2.0407 1.6479 -0.0411 H 0 0 0 0 0 0 0.6239 3.9173 -0.1296 H 0 0 0 0 0 0 2.2145 4.8768 -1.9861 H 0 0 0 0 0 0 3.7408 3.1536 -2.8232 H 0 0 0 0 0 0 5.3667 2.0520 -1.3043 H 0 0 0 0 0 0 5.4492 2.6899 1.1024 H 0 0 0 0 0 0 0.3924 7.9305 1.3421 H 0 0 0 0 0 0 -1.0173 9.5260 1.4058 H 0 0 0 0 0 0 -1.5463 11.6402 2.5767 H 0 0 0 0 0 0 -0.0338 13.6047 2.3621 H 0 0 0 0 0 0 2.0177 13.4468 0.9607 H 0 0 0 0 0 0 2.5638 11.3248 -0.2122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 52 1 0 0 0 11 53 1 0 0 0 12 13 2 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 55 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 31 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 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 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03979896 > 17_S_31_15_19_18 > 0.509414 > 4.80076e-05 > 1 > 17_S_31_15_19_18 $$$$ ZINC03979940 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 2.5060 10.1069 9.0256 C 0 0 0 0 0 0 3.7574 9.4620 8.6257 N 0 0 0 0 0 0 3.7228 8.3721 7.7154 C 0 0 0 0 0 0 4.8885 7.7880 7.3572 C 0 0 0 0 0 0 6.1821 8.2444 7.8647 C 0 0 0 0 0 0 7.2506 7.7366 7.5348 O 0 0 0 0 0 0 6.0864 9.2784 8.7212 N 0 0 0 0 0 0 6.9480 9.6305 9.1028 H 0 0 0 0 0 0 4.9522 9.9074 9.1277 C 0 0 0 0 0 0 5.0296 10.8435 9.9202 O 0 0 0 0 0 0 4.5819 6.7575 6.4722 N 0 0 0 0 0 0 3.2323 6.8063 6.3435 C 0 0 0 0 0 0 2.6515 7.7605 7.0781 N 0 0 0 0 0 0 2.3472 5.7047 5.2887 S 0 0 0 0 0 0 0.6828 6.4508 5.4183 C 0 0 0 0 0 0 -0.3955 5.7751 4.5709 C 0 0 0 0 0 0 -1.5042 6.2982 4.4782 O 0 0 0 0 0 0 -0.0661 4.6214 3.9700 N 0 0 0 0 0 0 -0.8953 3.8984 3.1794 N 0 0 0 0 0 0 -0.4328 2.8055 2.6857 C 0 0 0 0 0 0 -1.2014 1.9000 1.8025 C 0 0 0 0 0 0 -0.6692 0.6052 1.6146 C 0 0 0 0 0 0 -1.3200 -0.3414 0.8038 C 0 0 0 0 0 0 -2.5282 -0.0057 0.1534 C 0 0 0 0 0 0 -3.0575 1.2860 0.3315 C 0 0 0 0 0 0 -2.4151 2.2540 1.1468 C 0 0 0 0 0 0 -2.9172 3.5309 1.3027 O 0 0 0 0 0 0 -4.2112 3.8327 0.8033 C 0 0 0 0 0 0 -3.2359 -0.8636 -0.6598 O 0 0 0 0 0 0 -2.7321 -2.1775 -0.8512 C 0 0 0 0 0 0 5.5053 5.8397 5.8181 C 0 0 0 0 0 0 6.0935 6.4464 4.5365 C 0 0 0 0 0 0 7.0645 5.4992 3.8620 C 0 0 0 0 0 0 8.3963 5.4154 4.3190 C 0 0 0 0 0 0 9.3012 4.5316 3.7000 C 0 0 0 0 0 0 8.8774 3.7291 2.6230 C 0 0 0 0 0 0 7.5478 3.8100 2.1655 C 0 0 0 0 0 0 6.6415 4.6932 2.7842 C 0 0 0 0 0 0 2.3701 10.0376 10.1057 H 0 0 0 0 0 0 2.5184 11.1633 8.7540 H 0 0 0 0 0 0 1.6333 9.6552 8.5537 H 0 0 0 0 0 0 0.7370 7.4991 5.1228 H 0 0 0 0 0 0 0.3573 6.4292 6.4586 H 0 0 0 0 0 0 0.8701 4.2662 4.0975 H 0 0 0 0 0 0 0.5855 2.5011 2.9325 H 0 0 0 0 0 0 0.2510 0.3199 2.1034 H 0 0 0 0 0 0 -0.8717 -1.3174 0.6984 H 0 0 0 0 0 0 -3.9749 1.5128 -0.1881 H 0 0 0 0 0 0 -4.2369 3.7935 -0.2863 H 0 0 0 0 0 0 -4.4804 4.8458 1.1018 H 0 0 0 0 0 0 -4.9658 3.1585 1.2107 H 0 0 0 0 0 0 -3.4042 -2.7278 -1.5096 H 0 0 0 0 0 0 -1.7486 -2.1626 -1.3227 H 0 0 0 0 0 0 -2.6741 -2.7237 0.0912 H 0 0 0 0 0 0 6.2989 5.5759 6.5172 H 0 0 0 0 0 0 4.9920 4.9050 5.5923 H 0 0 0 0 0 0 5.2947 6.7041 3.8397 H 0 0 0 0 0 0 6.6148 7.3775 4.7634 H 0 0 0 0 0 0 8.7267 6.0277 5.1470 H 0 0 0 0 0 0 10.3209 4.4699 4.0517 H 0 0 0 0 0 0 9.5725 3.0521 2.1477 H 0 0 0 0 0 0 7.2235 3.1948 1.3387 H 0 0 0 0 0 0 5.6233 4.7484 2.4269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 31 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 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 25 2 0 0 0 24 29 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 49 1 0 0 0 28 50 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 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03979940 > -17.1269 > 8.67479e-05 > 1 $$$$ ZINC03979940 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 2.1102 9.2035 9.2856 C 0 0 0 0 0 0 2.7766 8.9977 7.9956 N 0 0 0 0 0 0 3.3695 7.7484 7.6738 C 0 0 0 0 0 0 3.9692 7.5473 6.4825 C 0 0 0 0 0 0 4.0132 8.6547 5.4813 C 0 0 0 0 0 0 4.5541 8.5342 4.3876 O 0 0 0 0 0 0 3.4130 9.7861 5.8924 N 0 0 0 0 0 0 3.4149 10.5551 5.2405 H 0 0 0 0 0 0 2.8006 10.0135 7.0796 C 0 0 0 0 0 0 2.2942 11.1048 7.3060 O 0 0 0 0 0 0 4.4089 6.2490 6.4321 N 0 0 0 0 0 0 4.0794 5.6699 7.6083 C 0 0 0 0 0 0 4.3337 3.9843 8.0688 S 0 0 0 0 0 0 2.6698 3.2505 8.1798 C 0 0 0 0 0 0 1.7586 3.7176 7.0462 C 0 0 0 0 0 0 1.3588 4.8845 7.0525 O 0 0 0 0 0 0 1.4910 2.8353 6.0739 N 0 0 0 0 0 0 0.8639 3.1556 4.9179 N 0 0 0 0 0 0 0.5993 2.1878 4.1131 C 0 0 0 0 0 0 -0.0321 2.3750 2.7944 C 0 0 0 0 0 0 -0.9133 1.3609 2.3611 C 0 0 0 0 0 0 -1.5628 1.4460 1.1171 C 0 0 0 0 0 0 -1.3338 2.5562 0.2741 C 0 0 0 0 0 0 -0.4431 3.5596 0.6992 C 0 0 0 0 0 0 0.2264 3.4886 1.9489 C 0 0 0 0 0 0 1.1292 4.4521 2.3596 O 0 0 0 0 0 0 1.5880 5.3937 1.3976 C 0 0 0 0 0 0 -1.9249 2.7305 -0.9577 O 0 0 0 0 0 0 -2.8304 1.7370 -1.4172 C 0 0 0 0 0 0 5.0606 5.5521 5.3096 C 0 0 0 0 0 0 4.0466 5.1927 4.2109 C 0 0 0 0 0 0 4.6817 4.4806 3.0352 C 0 0 0 0 0 0 5.5733 5.1713 2.1877 C 0 0 0 0 0 0 6.1500 4.5144 1.0836 C 0 0 0 0 0 0 5.8335 3.1677 0.8203 C 0 0 0 0 0 0 4.9383 2.4780 1.6603 C 0 0 0 0 0 0 4.3629 3.1330 2.7660 C 0 0 0 0 0 0 2.2115 8.3548 9.9607 H 0 0 0 0 0 0 2.5211 10.0766 9.7971 H 0 0 0 0 0 0 1.0432 9.3826 9.1373 H 0 0 0 0 0 0 2.2150 3.5381 9.1278 H 0 0 0 0 0 0 2.7554 2.1634 8.1888 H 0 0 0 0 0 0 1.8182 1.8825 6.1426 H 0 0 0 0 0 0 0.8232 1.1608 4.4067 H 0 0 0 0 0 0 -1.1103 0.5048 2.9902 H 0 0 0 0 0 0 -2.2336 0.6489 0.8341 H 0 0 0 0 0 0 -0.2906 4.3881 0.0256 H 0 0 0 0 0 0 2.0142 4.8972 0.5243 H 0 0 0 0 0 0 2.3714 6.0120 1.8322 H 0 0 0 0 0 0 0.7877 6.0635 1.0813 H 0 0 0 0 0 0 -3.2100 2.0225 -2.3982 H 0 0 0 0 0 0 -2.3398 0.7685 -1.5235 H 0 0 0 0 0 0 -3.6869 1.6379 -0.7490 H 0 0 0 0 0 0 5.8431 6.2022 4.9156 H 0 0 0 0 0 0 5.5635 4.6555 5.6738 H 0 0 0 0 0 0 3.2512 4.5709 4.6181 H 0 0 0 0 0 0 3.5581 6.0904 3.8345 H 0 0 0 0 0 0 5.8147 6.2080 2.3754 H 0 0 0 0 0 0 6.8328 5.0440 0.4346 H 0 0 0 0 0 0 6.2741 2.6654 -0.0292 H 0 0 0 0 0 0 4.6905 1.4472 1.4516 H 0 0 0 0 0 0 3.6667 2.5994 3.3961 H 0 0 0 0 0 0 3.4537 6.5792 8.3783 N 0 3 0 0 0 0 3.0562 6.3814 9.2860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 63 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 30 1 0 0 0 12 13 1 0 0 0 12 63 2 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 19 2 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 28 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 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 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 56 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03979940 > -15.5953 > 7.06518e-05 > 1 $$$$ ZINC03980019 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 8.7763 -1.4929 1.8352 C 0 0 0 0 0 0 8.8111 -1.9356 0.4407 N 0 0 0 0 0 0 7.6789 -1.7203 -0.3909 C 0 0 0 0 0 0 7.7299 -2.1358 -1.6797 C 0 0 0 0 0 0 8.9113 -2.7855 -2.2440 C 0 0 0 0 0 0 8.9932 -3.1401 -3.4167 O 0 0 0 0 0 0 9.9122 -2.9431 -1.3579 N 0 0 0 0 0 0 10.7466 -3.3908 -1.6965 H 0 0 0 0 0 0 9.9257 -2.5582 -0.0551 C 0 0 0 0 0 0 10.9250 -2.7709 0.6289 O 0 0 0 0 0 0 6.5097 -1.8155 -2.2708 N 0 0 0 0 0 0 5.8182 -1.2093 -1.2748 C 0 0 0 0 0 0 6.4667 -1.1013 -0.1143 N 0 0 0 0 0 0 4.5521 -0.6812 -1.4891 N 0 0 0 0 0 0 3.3709 -1.2942 -0.8804 C 0 0 0 0 0 0 2.9471 -2.5981 -1.5766 C 0 0 0 0 0 0 3.8850 -3.6250 -1.3180 O 0 0 0 0 0 0 4.3731 0.7601 -1.6491 C 0 0 0 0 0 0 3.4149 1.2312 -2.7375 C 0 0 0 0 0 0 2.9584 2.5657 -2.7075 C 0 0 0 0 0 0 2.1014 3.0512 -3.7145 C 0 0 0 0 0 0 1.6919 2.2028 -4.7599 C 0 0 0 0 0 0 2.1408 0.8696 -4.7964 C 0 0 0 0 0 0 3.0029 0.3877 -3.7931 C 0 0 0 0 0 0 6.0713 -2.0612 -3.6382 C 0 0 0 0 0 0 6.2815 -0.8314 -4.5272 C 0 0 0 0 0 0 5.6194 -1.1060 -6.1963 S 0 0 0 0 0 0 5.1740 0.5423 -6.6389 C 0 0 0 0 0 0 4.1637 0.7880 -7.4791 N 0 0 0 0 0 0 3.9867 2.1594 -7.6164 C 0 0 0 0 0 0 2.9997 2.8057 -8.3913 C 0 0 0 0 0 0 2.9161 4.2109 -8.4476 C 0 0 0 0 0 0 3.8296 5.0004 -7.7234 C 0 0 0 0 0 0 4.8279 4.3852 -6.9444 C 0 0 0 0 0 0 4.9014 2.9807 -6.8948 C 0 0 0 0 0 0 6.0335 1.9620 -6.0142 S 0 0 0 0 0 0 8.9360 -2.3374 2.5069 H 0 0 0 0 0 0 9.5614 -0.7591 2.0209 H 0 0 0 0 0 0 7.8243 -1.0349 2.1037 H 0 0 0 0 0 0 3.5742 -1.4865 0.1746 H 0 0 0 0 0 0 2.5273 -0.6025 -0.9029 H 0 0 0 0 0 0 1.9798 -2.9157 -1.1852 H 0 0 0 0 0 0 2.8192 -2.4594 -2.6497 H 0 0 0 0 0 0 3.5720 -4.4290 -1.7047 H 0 0 0 0 0 0 5.3456 1.2102 -1.8552 H 0 0 0 0 0 0 4.0558 1.1800 -0.6930 H 0 0 0 0 0 0 3.2719 3.2270 -1.9126 H 0 0 0 0 0 0 1.7615 4.0764 -3.6883 H 0 0 0 0 0 0 1.0425 2.5759 -5.5387 H 0 0 0 0 0 0 1.8428 0.2205 -5.6077 H 0 0 0 0 0 0 3.3584 -0.6283 -3.8545 H 0 0 0 0 0 0 6.5858 -2.9300 -4.0451 H 0 0 0 0 0 0 5.0164 -2.3299 -3.6163 H 0 0 0 0 0 0 5.7777 0.0173 -4.0695 H 0 0 0 0 0 0 7.3398 -0.5788 -4.5984 H 0 0 0 0 0 0 2.3018 2.1977 -8.9459 H 0 0 0 0 0 0 2.1507 4.6826 -9.0482 H 0 0 0 0 0 0 3.7641 6.0796 -7.7685 H 0 0 0 0 0 0 5.5345 4.9807 -6.3852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 25 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 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 1 0 0 0 18 45 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 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 28 36 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 M END > ZINC03980019 > -42.2457 > 0.000104897 > 1 $$$$ ZINC03980019 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 7.6682 -4.0265 -0.7521 C 0 0 0 0 0 0 6.9533 -3.8635 -2.0219 N 0 0 0 0 0 0 6.2020 -2.6889 -2.2844 C 0 0 0 0 0 0 5.5348 -2.5223 -3.4462 C 0 0 0 0 0 0 5.6023 -3.5957 -4.4851 C 0 0 0 0 0 0 5.0460 -3.5060 -5.5728 O 0 0 0 0 0 0 6.3343 -4.6649 -4.1225 N 0 0 0 0 0 0 6.3953 -5.4114 -4.7973 H 0 0 0 0 0 0 7.0032 -4.8559 -2.9602 C 0 0 0 0 0 0 7.6295 -5.8918 -2.7779 O 0 0 0 0 0 0 4.9100 -1.2957 -3.4179 N 0 0 0 0 0 0 5.1935 -0.7391 -2.2142 C 0 0 0 0 0 0 4.8006 0.4443 -1.7167 N 0 0 0 0 0 0 5.7438 1.3006 -0.9932 C 0 0 0 0 0 0 5.8191 0.9907 0.5161 C 0 0 0 0 0 0 6.4648 -0.2550 0.7532 O 0 0 0 0 0 0 3.3970 0.8634 -1.6522 C 0 0 0 0 0 0 2.4239 -0.2439 -1.2727 C 0 0 0 0 0 0 1.2570 -0.4479 -2.0389 C 0 0 0 0 0 0 0.3573 -1.4772 -1.7014 C 0 0 0 0 0 0 0.6143 -2.3026 -0.5904 C 0 0 0 0 0 0 1.7695 -2.0956 0.1869 C 0 0 0 0 0 0 2.6705 -1.0675 -0.1515 C 0 0 0 0 0 0 4.0985 -0.6537 -4.4703 C 0 0 0 0 0 0 4.8154 0.5391 -5.1159 C 0 0 0 0 0 0 3.7285 1.3828 -6.2936 S 0 0 0 0 0 0 4.8182 2.6507 -6.8534 C 0 0 0 0 0 0 6.0479 2.8514 -6.3611 N 0 0 0 0 0 0 6.6434 3.9261 -7.0159 C 0 0 0 0 0 0 7.9365 4.4409 -6.7807 C 0 0 0 0 0 0 8.4298 5.5402 -7.5116 C 0 0 0 0 0 0 7.6289 6.1471 -8.4973 C 0 0 0 0 0 0 6.3351 5.6564 -8.7545 C 0 0 0 0 0 0 5.8524 4.5579 -8.0193 C 0 0 0 0 0 0 4.2935 3.7502 -8.1330 S 0 0 0 0 0 0 7.2953 -4.8999 -0.2132 H 0 0 0 0 0 0 8.7345 -4.1806 -0.9296 H 0 0 0 0 0 0 7.5680 -3.1659 -0.0912 H 0 0 0 0 0 0 6.7357 1.2297 -1.4436 H 0 0 0 0 0 0 5.4411 2.3408 -1.1293 H 0 0 0 0 0 0 6.4012 1.7723 1.0086 H 0 0 0 0 0 0 4.8311 1.0075 0.9796 H 0 0 0 0 0 0 6.6692 -0.2850 1.6840 H 0 0 0 0 0 0 3.1082 1.3088 -2.6050 H 0 0 0 0 0 0 3.2743 1.6593 -0.9159 H 0 0 0 0 0 0 1.0415 0.1828 -2.8902 H 0 0 0 0 0 0 -0.5366 -1.6289 -2.2906 H 0 0 0 0 0 0 -0.0834 -3.0858 -0.3278 H 0 0 0 0 0 0 1.9541 -2.7202 1.0494 H 0 0 0 0 0 0 3.5467 -0.9116 0.4589 H 0 0 0 0 0 0 3.8424 -1.3855 -5.2341 H 0 0 0 0 0 0 3.1468 -0.3513 -4.0428 H 0 0 0 0 0 0 5.1256 1.2621 -4.3613 H 0 0 0 0 0 0 5.7138 0.2055 -5.6368 H 0 0 0 0 0 0 8.5543 3.9787 -6.0275 H 0 0 0 0 0 0 9.4240 5.9191 -7.3173 H 0 0 0 0 0 0 8.0099 6.9913 -9.0582 H 0 0 0 0 0 0 5.7140 6.1161 -9.5104 H 0 0 0 0 0 0 5.9994 -1.5667 -1.5377 N 0 3 0 0 0 0 6.3418 -1.3255 -0.6016 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 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 59 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 24 1 0 0 0 12 13 1 0 0 0 12 59 2 0 0 0 13 14 1 0 0 0 13 17 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 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 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 35 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03980019 > -41.3545 > 0.000109774 > 1 $$$$ ZINC03980055 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.5758 -0.5101 -0.7505 C 0 0 0 0 0 0 2.1402 -0.1812 -2.1089 N 0 0 0 0 0 0 0.8634 0.4129 -2.2817 C 0 0 0 0 0 0 0.4560 0.7317 -3.5303 C 0 0 0 0 0 0 1.2804 0.4837 -4.7101 C 0 0 0 0 0 0 0.9242 0.7771 -5.8487 O 0 0 0 0 0 0 2.4589 -0.1013 -4.4253 N 0 0 0 0 0 0 3.0631 -0.3040 -5.2038 H 0 0 0 0 0 0 2.9283 -0.4527 -3.1984 C 0 0 0 0 0 0 4.0263 -0.9966 -3.1068 O 0 0 0 0 0 0 -0.8053 1.3109 -3.4212 N 0 0 0 0 0 0 -1.0734 1.2886 -2.0928 C 0 0 0 0 0 0 -0.1031 0.7520 -1.3441 N 0 0 0 0 0 0 -2.5700 1.8883 -1.3943 S 0 0 0 0 0 0 -1.8814 3.3233 -0.5068 C 0 0 0 0 0 0 -1.5110 3.0486 0.9525 C 0 0 0 0 0 0 -1.8940 3.8297 1.8208 O 0 0 0 0 0 0 -0.7669 1.9539 1.1835 N 0 0 0 0 0 0 -0.2652 1.4189 2.3997 C 0 0 0 0 0 0 0.2633 0.1112 2.3482 C 0 0 0 0 0 0 0.7981 -0.4922 3.5026 C 0 0 0 0 0 0 0.8125 0.2106 4.7218 C 0 0 0 0 0 0 0.2937 1.5177 4.7825 C 0 0 0 0 0 0 -0.2409 2.1228 3.6282 C 0 0 0 0 0 0 -1.6420 1.8471 -4.4891 C 0 0 0 0 0 0 -1.2025 3.2601 -4.9180 C 0 0 1 0 0 0 -0.2085 3.2124 -5.3658 H 0 0 0 0 0 0 -2.1751 3.8968 -5.9170 C 0 0 0 0 0 0 -1.5618 5.0892 -6.3821 O 0 0 0 0 0 0 -2.2765 5.9165 -7.2220 C 0 0 0 0 0 0 -3.5293 5.5694 -7.7872 C 0 0 0 0 0 0 -4.2000 6.4649 -8.6401 C 0 0 0 0 0 0 -3.6273 7.7132 -8.9378 C 0 0 0 0 0 0 -2.3834 8.0663 -8.3831 C 0 0 0 0 0 0 -1.6987 7.1718 -7.5222 C 0 0 0 0 0 0 -0.4797 7.4524 -6.9395 O 0 0 0 0 0 0 0.1363 8.6981 -7.2284 C 0 0 0 0 0 0 -1.1500 4.1081 -3.7872 O 0 0 0 0 0 0 2.1670 -1.4751 -0.4507 H 0 0 0 0 0 0 3.6619 -0.5583 -0.6570 H 0 0 0 0 0 0 2.2310 0.2406 -0.0387 H 0 0 0 0 0 0 -1.0089 3.7090 -1.0347 H 0 0 0 0 0 0 -2.6284 4.1170 -0.5279 H 0 0 0 0 0 0 -0.5649 1.4063 0.3508 H 0 0 0 0 0 0 0.2578 -0.4415 1.4195 H 0 0 0 0 0 0 1.1965 -1.4949 3.4521 H 0 0 0 0 0 0 1.2218 -0.2508 5.6090 H 0 0 0 0 0 0 0.3058 2.0618 5.7155 H 0 0 0 0 0 0 -0.6203 3.1298 3.7114 H 0 0 0 0 0 0 -1.6128 1.1643 -5.3384 H 0 0 0 0 0 0 -2.6805 1.8614 -4.1582 H 0 0 0 0 0 0 -2.3377 3.2187 -6.7564 H 0 0 0 0 0 0 -3.1391 4.0979 -5.4454 H 0 0 0 0 0 0 -3.9973 4.6188 -7.5852 H 0 0 0 0 0 0 -5.1547 6.1927 -9.0670 H 0 0 0 0 0 0 -4.1416 8.4018 -9.5926 H 0 0 0 0 0 0 -1.9753 9.0329 -8.6338 H 0 0 0 0 0 0 0.3441 8.8028 -8.2942 H 0 0 0 0 0 0 -0.4792 9.5345 -6.8945 H 0 0 0 0 0 0 1.0879 8.7589 -6.7005 H 0 0 0 0 0 0 -1.0156 4.9883 -4.1201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 25 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 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 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 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 38 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 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 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 M END > ZINC03980055 > 26_S_38_28_25_27 > -40.7918 > 8.47743e-05 > 1 > 26_S_38_28_25_27 $$$$ ZINC03980055 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.7674 -1.7441 -4.3398 C 0 0 0 0 0 0 3.5132 -1.2370 -4.9063 N 0 0 0 0 0 0 2.5498 -0.5926 -4.0860 C 0 0 0 0 0 0 1.3955 -0.1248 -4.6004 C 0 0 0 0 0 0 1.1153 -0.2950 -6.0580 C 0 0 0 0 0 0 0.0644 0.0656 -6.5756 O 0 0 0 0 0 0 2.1073 -0.8971 -6.7383 N 0 0 0 0 0 0 1.9589 -1.0187 -7.7281 H 0 0 0 0 0 0 3.2793 -1.3676 -6.2481 C 0 0 0 0 0 0 4.0888 -1.8951 -6.9995 O 0 0 0 0 0 0 0.6802 0.4707 -3.5910 N 0 0 0 0 0 0 1.3996 0.3303 -2.4522 C 0 0 0 0 0 0 0.9848 0.7783 -0.7944 S 0 0 0 0 0 0 0.5954 2.5523 -0.7401 C 0 0 0 0 0 0 -0.7771 2.8098 -0.1231 C 0 0 0 0 0 0 -1.7418 2.9680 -0.8667 O 0 0 0 0 0 0 -0.8377 2.7928 1.2194 N 0 0 0 0 0 0 -1.9580 3.0109 2.0672 C 0 0 0 0 0 0 -1.8641 2.5447 3.3967 C 0 0 0 0 0 0 -2.9260 2.7413 4.3006 C 0 0 0 0 0 0 -4.0899 3.4144 3.8855 C 0 0 0 0 0 0 -4.1883 3.8944 2.5664 C 0 0 0 0 0 0 -3.1277 3.6987 1.6607 C 0 0 0 0 0 0 -0.6045 1.1910 -3.7055 C 0 0 0 0 0 0 -0.4634 2.5188 -4.4916 C 0 0 1 0 0 0 -0.5957 2.3195 -5.5558 H 0 0 0 0 0 0 -1.4754 3.5937 -4.0785 C 0 0 0 0 0 0 -1.4017 4.6124 -5.0616 O 0 0 0 0 0 0 -2.1351 5.7641 -4.8686 C 0 0 0 0 0 0 -3.0675 5.9345 -3.8139 C 0 0 0 0 0 0 -3.7831 7.1385 -3.6827 C 0 0 0 0 0 0 -3.5763 8.1818 -4.6011 C 0 0 0 0 0 0 -2.6536 8.0221 -5.6511 C 0 0 0 0 0 0 -1.9266 6.8133 -5.7934 C 0 0 0 0 0 0 -1.0017 6.5889 -6.7930 O 0 0 0 0 0 0 -0.8236 7.5925 -7.7819 C 0 0 0 0 0 0 0.8351 3.0612 -4.3064 O 0 0 0 0 0 0 4.8865 -2.8071 -4.5605 H 0 0 0 0 0 0 5.6214 -1.2220 -4.7765 H 0 0 0 0 0 0 4.8283 -1.6281 -3.2585 H 0 0 0 0 0 0 1.3616 3.0738 -0.1663 H 0 0 0 0 0 0 0.6254 2.9769 -1.7409 H 0 0 0 0 0 0 0.0156 2.5434 1.6927 H 0 0 0 0 0 0 -0.9809 2.0256 3.7388 H 0 0 0 0 0 0 -2.8488 2.3767 5.3150 H 0 0 0 0 0 0 -4.9051 3.5665 4.5791 H 0 0 0 0 0 0 -5.0785 4.4178 2.2482 H 0 0 0 0 0 0 -3.2339 4.0943 0.6618 H 0 0 0 0 0 0 -1.3290 0.5376 -4.1942 H 0 0 0 0 0 0 -1.0005 1.3659 -2.7083 H 0 0 0 0 0 0 -2.4824 3.1739 -4.0515 H 0 0 0 0 0 0 -1.2366 3.9945 -3.0942 H 0 0 0 0 0 0 -3.2572 5.1556 -3.0910 H 0 0 0 0 0 0 -4.4934 7.2607 -2.8773 H 0 0 0 0 0 0 -4.1266 9.1067 -4.5015 H 0 0 0 0 0 0 -2.5215 8.8461 -6.3349 H 0 0 0 0 0 0 -1.7530 7.7974 -8.3153 H 0 0 0 0 0 0 -0.4436 8.5179 -7.3471 H 0 0 0 0 0 0 -0.0933 7.2498 -8.5147 H 0 0 0 0 0 0 0.8008 3.9322 -4.6922 H 0 0 0 0 0 0 2.5395 -0.3208 -2.7460 N 0 3 0 0 0 0 3.2482 -0.5556 -2.0641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 61 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 24 1 0 0 0 12 13 1 0 0 0 12 61 2 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 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 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 1 0 0 0 25 27 1 0 0 0 25 37 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03980055 > 25_S_37_27_24_26 > -27.711 > 7.58465e-05 > 1 > 25_S_37_27_24_26 $$$$ ZINC03980073 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.2969 -2.5113 -3.4787 C 0 0 0 0 0 0 2.5388 -1.7078 -4.4386 N 0 0 0 0 0 0 1.5391 -0.8150 -3.9680 C 0 0 0 0 0 0 0.8454 -0.0853 -4.8702 C 0 0 0 0 0 0 1.1062 -0.1592 -6.3068 C 0 0 0 0 0 0 0.5040 0.5241 -7.1348 O 0 0 0 0 0 0 2.0709 -1.0402 -6.6309 N 0 0 0 0 0 0 2.2915 -1.1332 -7.6077 H 0 0 0 0 0 0 2.7968 -1.8133 -5.7804 C 0 0 0 0 0 0 3.6495 -2.5742 -6.2330 O 0 0 0 0 0 0 -0.0599 0.7002 -4.1606 N 0 0 0 0 0 0 0.1765 0.4037 -2.8598 C 0 0 0 0 0 0 1.1227 -0.5231 -2.6754 N 0 0 0 0 0 0 -0.7018 1.1894 -1.5480 S 0 0 0 0 0 0 0.0736 0.3432 -0.1272 C 0 0 0 0 0 0 -0.4151 0.8289 1.2366 C 0 0 0 0 0 0 -0.3348 0.0739 2.2022 O 0 0 0 0 0 0 -0.9067 2.0799 1.2784 N 0 0 0 0 0 0 -1.4297 2.8265 2.3690 C 0 0 0 0 0 0 -2.1245 4.0155 2.0575 C 0 0 0 0 0 0 -2.6631 4.8202 3.0801 C 0 0 0 0 0 0 -2.5066 4.4458 4.4275 C 0 0 0 0 0 0 -1.8079 3.2674 4.7495 C 0 0 0 0 0 0 -1.2686 2.4614 3.7280 C 0 0 0 0 0 0 -1.0346 1.6519 -4.6852 C 0 0 0 0 0 0 -0.4794 3.0876 -4.7641 C 0 0 2 0 0 0 -0.2576 3.4323 -3.7525 H 0 0 0 0 0 0 -1.4838 4.0535 -5.4181 C 0 0 0 0 0 0 -1.2285 5.3648 -4.9403 O 0 0 0 0 0 0 -2.0610 6.3906 -5.3371 C 0 0 0 0 0 0 -3.0859 6.2410 -6.3055 C 0 0 0 0 0 0 -3.8955 7.3341 -6.6646 C 0 0 0 0 0 0 -3.6907 8.5869 -6.0620 C 0 0 0 0 0 0 -2.6762 8.7467 -5.1006 C 0 0 0 0 0 0 -1.8542 7.6522 -4.7312 C 0 0 0 0 0 0 -0.8466 7.7371 -3.7925 O 0 0 0 0 0 0 -0.5631 9.0027 -3.2162 C 0 0 0 0 0 0 0.7267 3.0809 -5.5092 O 0 0 0 0 0 0 3.1908 -3.5739 -3.7013 H 0 0 0 0 0 0 4.3571 -2.2600 -3.5278 H 0 0 0 0 0 0 2.9671 -2.3558 -2.4514 H 0 0 0 0 0 0 -0.1126 -0.7287 -0.2050 H 0 0 0 0 0 0 1.1543 0.4834 -0.1663 H 0 0 0 0 0 0 -0.9513 2.5245 0.3735 H 0 0 0 0 0 0 -2.2548 4.3207 1.0294 H 0 0 0 0 0 0 -3.1962 5.7259 2.8302 H 0 0 0 0 0 0 -2.9191 5.0622 5.2135 H 0 0 0 0 0 0 -1.6814 2.9786 5.7828 H 0 0 0 0 0 0 -0.7304 1.5711 4.0157 H 0 0 0 0 0 0 -1.3769 1.3132 -5.6623 H 0 0 0 0 0 0 -1.9213 1.6311 -4.0505 H 0 0 0 0 0 0 -1.4235 3.9997 -6.5064 H 0 0 0 0 0 0 -2.4979 3.7767 -5.1247 H 0 0 0 0 0 0 -3.2704 5.2970 -6.7933 H 0 0 0 0 0 0 -4.6730 7.2111 -7.4047 H 0 0 0 0 0 0 -4.3113 9.4275 -6.3371 H 0 0 0 0 0 0 -2.5491 9.7223 -4.6583 H 0 0 0 0 0 0 -1.4129 9.3804 -2.6463 H 0 0 0 0 0 0 0.2762 8.9030 -2.5280 H 0 0 0 0 0 0 -0.2810 9.7331 -3.9757 H 0 0 0 0 0 0 0.5477 2.7620 -6.3844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 25 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 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 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 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 38 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 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 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 M END > ZINC03980073 > 26_R_38_28_25_27 > -33.317 > 7.91015e-05 > 1 > 26_R_38_28_25_27 $$$$ ZINC03980199 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -1.9227 1.7627 -5.0216 C 0 0 0 0 0 0 -1.0771 0.6101 -5.5763 C 0 0 0 0 0 0 -1.2534 -0.6888 -4.7833 C 0 0 0 0 0 0 -0.4229 -1.6800 -5.3680 O 0 0 0 0 0 0 -0.2716 -2.8813 -4.7093 C 0 0 0 0 0 0 -1.0843 -3.2844 -3.6212 C 0 0 0 0 0 0 -0.8473 -4.5066 -2.9667 C 0 0 0 0 0 0 0.2065 -5.3391 -3.3858 C 0 0 0 0 0 0 0.9941 -4.9605 -4.4936 C 0 0 0 0 0 0 0.7645 -3.7319 -5.1589 C 0 0 0 0 0 0 1.5253 -3.2866 -6.2198 O 0 0 0 0 0 0 2.5539 -4.1271 -6.7218 C 0 0 0 0 0 0 0.4810 -6.5888 -2.6580 C 0 0 0 0 0 0 1.6119 -6.8947 -2.1193 N 0 0 0 0 0 0 2.6198 -5.9826 -2.1175 N 0 0 0 0 0 0 3.8179 -6.1791 -1.5439 C 0 0 0 0 0 0 4.1323 -7.2406 -0.9987 O 0 0 0 0 0 0 4.8235 -5.0140 -1.5913 C 0 0 1 0 0 0 4.9230 -4.7099 -2.6308 H 0 0 0 0 0 0 4.3496 -3.8459 -0.7362 C 0 0 0 0 0 0 3.5316 -2.7279 -1.2980 C 0 0 0 0 0 0 3.2390 -2.6003 -2.6799 C 0 0 0 0 0 0 2.4665 -1.5223 -3.1539 C 0 0 0 0 0 0 1.9650 -0.5612 -2.2599 C 0 0 0 0 0 0 2.2536 -0.6673 -0.8877 C 0 0 0 0 0 0 3.0394 -1.7375 -0.4063 C 0 0 0 0 0 0 3.3790 -1.8298 1.0545 C 0 0 0 0 0 0 2.9664 -1.0208 1.8808 O 0 0 0 0 0 0 4.1707 -2.8667 1.3792 N 0 0 0 0 0 0 4.4409 -2.9663 2.3465 H 0 0 0 0 0 0 4.6299 -3.8528 0.5322 N 0 0 0 0 0 0 6.1299 -5.5153 -1.1693 N 0 0 0 0 0 0 7.2712 -5.3948 -1.8481 C 0 0 0 0 0 0 7.3830 -4.6875 -2.8480 O 0 0 0 0 0 0 8.4439 -6.1331 -1.2720 C 0 0 0 0 0 0 8.2743 -7.3828 -0.6296 C 0 0 0 0 0 0 9.3874 -8.0702 -0.1064 C 0 0 0 0 0 0 10.6776 -7.5201 -0.2287 C 0 0 0 0 0 0 10.8564 -6.2853 -0.8812 C 0 0 0 0 0 0 9.7438 -5.5978 -1.4050 C 0 0 0 0 0 0 -1.7739 2.6701 -5.6074 H 0 0 0 0 0 0 -2.9857 1.5210 -5.0488 H 0 0 0 0 0 0 -1.6553 1.9873 -3.9886 H 0 0 0 0 0 0 -0.0246 0.8960 -5.5698 H 0 0 0 0 0 0 -1.3404 0.4344 -6.6200 H 0 0 0 0 0 0 -2.2968 -1.0063 -4.8142 H 0 0 0 0 0 0 -0.9746 -0.5231 -3.7411 H 0 0 0 0 0 0 -1.8926 -2.6658 -3.2631 H 0 0 0 0 0 0 -1.4656 -4.7893 -2.1260 H 0 0 0 0 0 0 1.7799 -5.6290 -4.8121 H 0 0 0 0 0 0 3.3230 -4.3092 -5.9701 H 0 0 0 0 0 0 2.1558 -5.0800 -7.0730 H 0 0 0 0 0 0 3.0334 -3.6388 -7.5701 H 0 0 0 0 0 0 -0.3410 -7.2990 -2.5599 H 0 0 0 0 0 0 2.3952 -5.0913 -2.5344 H 0 0 0 0 0 0 3.6025 -3.3003 -3.4147 H 0 0 0 0 0 0 2.2552 -1.4305 -4.2110 H 0 0 0 0 0 0 1.3707 0.2630 -2.6286 H 0 0 0 0 0 0 1.8816 0.0815 -0.2015 H 0 0 0 0 0 0 6.1119 -6.1346 -0.3730 H 0 0 0 0 0 0 7.2936 -7.8302 -0.5432 H 0 0 0 0 0 0 9.2514 -9.0237 0.3836 H 0 0 0 0 0 0 11.5311 -8.0488 0.1706 H 0 0 0 0 0 0 11.8469 -5.8660 -0.9840 H 0 0 0 0 0 0 9.8861 -4.6531 -1.9114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 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 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 55 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 32 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 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 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 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC03980199 > 18_R_32_16_20_19 > 20.9291 > 8.77022e-05 > 1 > 18_R_32_16_20_19 $$$$ ZINC03980199 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -1.4911 1.7107 -2.2084 C 0 0 0 0 0 0 -1.3020 0.7540 -3.3916 C 0 0 0 0 0 0 -0.8308 -0.6372 -2.9566 C 0 0 0 0 0 0 -0.6681 -1.4347 -4.1197 O 0 0 0 0 0 0 -0.2445 -2.7391 -3.9731 C 0 0 0 0 0 0 0.1313 -3.3049 -2.7299 C 0 0 0 0 0 0 0.5747 -4.6365 -2.6568 C 0 0 0 0 0 0 0.6356 -5.4289 -3.8206 C 0 0 0 0 0 0 0.2481 -4.8774 -5.0572 C 0 0 0 0 0 0 -0.1814 -3.5290 -5.1449 C 0 0 0 0 0 0 -0.5478 -2.9209 -6.3280 O 0 0 0 0 0 0 -0.5133 -3.6836 -7.5244 C 0 0 0 0 0 0 1.0964 -6.8259 -3.7485 C 0 0 0 0 0 0 2.2536 -7.1962 -3.3179 N 0 0 0 0 0 0 3.1907 -6.2478 -3.0622 N 0 0 0 0 0 0 4.3244 -6.4501 -2.3680 C 0 0 0 0 0 0 4.5874 -7.5294 -1.8328 O 0 0 0 0 0 0 5.3357 -5.2860 -2.2754 C 0 0 1 0 0 0 5.8706 -5.2565 -3.2235 H 0 0 0 0 0 0 4.5611 -4.0101 -2.0461 C 0 0 0 0 0 0 4.0811 -3.1573 -3.0796 C 0 0 0 0 0 0 4.2751 -3.4177 -4.4617 C 0 0 0 0 0 0 3.7458 -2.5397 -5.4301 C 0 0 0 0 0 0 3.0281 -1.3951 -5.0359 C 0 0 0 0 0 0 2.8394 -1.1234 -3.6684 C 0 0 0 0 0 0 3.3514 -2.0056 -2.6922 C 0 0 0 0 0 0 3.1427 -1.7924 -1.3119 C 0 0 0 0 0 0 2.4388 -0.7198 -0.8618 O 0 0 0 0 0 0 3.6002 -2.6487 -0.3795 N 0 0 0 0 0 0 2.4928 -0.7154 0.0813 H 0 0 0 0 0 0 4.2921 -3.7319 -0.7395 N 0 0 0 0 0 0 6.2903 -5.5208 -1.1944 N 0 0 0 0 0 0 7.6155 -5.4690 -1.3130 C 0 0 0 0 0 0 8.1821 -5.0977 -2.3397 O 0 0 0 0 0 0 8.3874 -5.8264 -0.0766 C 0 0 0 0 0 0 7.9270 -6.8345 0.8035 C 0 0 0 0 0 0 8.6702 -7.1689 1.9529 C 0 0 0 0 0 0 9.8820 -6.5064 2.2267 C 0 0 0 0 0 0 10.3551 -5.5142 1.3470 C 0 0 0 0 0 0 9.6126 -5.1800 0.1973 C 0 0 0 0 0 0 -1.8237 2.6910 -2.5506 H 0 0 0 0 0 0 -2.2379 1.3315 -1.5102 H 0 0 0 0 0 0 -0.5584 1.8487 -1.6605 H 0 0 0 0 0 0 -0.5779 1.1774 -4.0885 H 0 0 0 0 0 0 -2.2396 0.6622 -3.9410 H 0 0 0 0 0 0 -1.5660 -1.0893 -2.2889 H 0 0 0 0 0 0 0.1121 -0.5494 -2.4166 H 0 0 0 0 0 0 0.1008 -2.7332 -1.8151 H 0 0 0 0 0 0 0.8642 -5.0500 -1.6998 H 0 0 0 0 0 0 0.3023 -5.5035 -5.9345 H 0 0 0 0 0 0 0.4965 -4.0306 -7.7470 H 0 0 0 0 0 0 -1.1888 -4.5385 -7.4724 H 0 0 0 0 0 0 -0.8373 -3.0590 -8.3568 H 0 0 0 0 0 0 0.4005 -7.5982 -4.0785 H 0 0 0 0 0 0 2.9773 -5.3266 -3.4190 H 0 0 0 0 0 0 4.8345 -4.2697 -4.8167 H 0 0 0 0 0 0 3.8933 -2.7381 -6.4830 H 0 0 0 0 0 0 2.6182 -0.7278 -5.7821 H 0 0 0 0 0 0 2.2837 -0.2495 -3.3609 H 0 0 0 0 0 0 5.8924 -5.7975 -0.3113 H 0 0 0 0 0 0 7.0090 -7.3675 0.5981 H 0 0 0 0 0 0 8.3131 -7.9391 2.6213 H 0 0 0 0 0 0 10.4526 -6.7647 3.1071 H 0 0 0 0 0 0 11.2893 -5.0110 1.5507 H 0 0 0 0 0 0 9.9824 -4.4222 -0.4796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 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 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 55 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 32 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 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 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 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC03980199 > 18_R_32_16_20_19 > 14.1538 > 7.56409e-05 > 1 > 18_R_32_16_20_19 $$$$ ZINC03980200 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -3.3557 -2.6276 -1.3265 C 0 0 0 0 0 0 -2.1557 -3.1728 -0.5430 C 0 0 0 0 0 0 -1.6190 -4.4865 -1.1201 C 0 0 0 0 0 0 -0.5096 -4.8941 -0.3343 O 0 0 0 0 0 0 0.2543 -5.9526 -0.7768 C 0 0 0 0 0 0 -0.1405 -6.8166 -1.8277 C 0 0 0 0 0 0 0.7078 -7.8528 -2.2578 C 0 0 0 0 0 0 1.9626 -8.0364 -1.6487 C 0 0 0 0 0 0 2.3440 -7.2033 -0.5757 C 0 0 0 0 0 0 1.4979 -6.1567 -0.1358 C 0 0 0 0 0 0 1.8312 -5.2834 0.8786 O 0 0 0 0 0 0 3.0569 -5.4760 1.5691 C 0 0 0 0 0 0 2.8659 -9.0877 -2.1443 C 0 0 0 0 0 0 4.0699 -8.8888 -2.5608 N 0 0 0 0 0 0 4.5428 -7.6180 -2.6559 N 0 0 0 0 0 0 5.7606 -7.2959 -3.1210 C 0 0 0 0 0 0 6.5902 -8.1420 -3.4655 O 0 0 0 0 0 0 6.1099 -5.7989 -3.2094 C 0 0 2 0 0 0 5.9276 -5.3620 -2.2302 H 0 0 0 0 0 0 5.2684 -5.1015 -4.2704 C 0 0 0 0 0 0 3.9673 -4.4403 -3.9472 C 0 0 0 0 0 0 3.4765 -4.3011 -2.6238 C 0 0 0 0 0 0 2.2447 -3.6640 -2.3779 C 0 0 0 0 0 0 1.4781 -3.1653 -3.4448 C 0 0 0 0 0 0 1.9543 -3.2864 -4.7623 C 0 0 0 0 0 0 3.1952 -3.9113 -5.0161 C 0 0 0 0 0 0 3.7213 -4.0070 -6.4203 C 0 0 0 0 0 0 3.0937 -3.5916 -7.3903 O 0 0 0 0 0 0 4.9324 -4.5812 -6.5247 N 0 0 0 0 0 0 5.3382 -4.6571 -7.4457 H 0 0 0 0 0 0 5.6790 -5.1274 -5.5026 N 0 0 0 0 0 0 7.5429 -5.6746 -3.4689 N 0 0 0 0 0 0 8.4078 -4.9524 -2.7561 C 0 0 0 0 0 0 8.0577 -4.1617 -1.8815 O 0 0 0 0 0 0 9.8503 -5.1166 -3.1358 C 0 0 0 0 0 0 10.3515 -6.3662 -3.5723 C 0 0 0 0 0 0 11.7117 -6.5075 -3.9117 C 0 0 0 0 0 0 12.5825 -5.4060 -3.8092 C 0 0 0 0 0 0 12.0950 -4.1639 -3.3598 C 0 0 0 0 0 0 10.7352 -4.0222 -3.0198 C 0 0 0 0 0 0 -3.0917 -2.4288 -2.3657 H 0 0 0 0 0 0 -4.1857 -3.3347 -1.3197 H 0 0 0 0 0 0 -3.7121 -1.6939 -0.8905 H 0 0 0 0 0 0 -2.4397 -3.3255 0.4990 H 0 0 0 0 0 0 -1.3577 -2.4293 -0.5372 H 0 0 0 0 0 0 -1.3170 -4.3351 -2.1580 H 0 0 0 0 0 0 -2.3977 -5.2504 -1.0961 H 0 0 0 0 0 0 -1.0893 -6.6977 -2.3277 H 0 0 0 0 0 0 0.3981 -8.4907 -3.0739 H 0 0 0 0 0 0 3.3007 -7.3812 -0.1079 H 0 0 0 0 0 0 3.1497 -4.7224 2.3512 H 0 0 0 0 0 0 3.0958 -6.4546 2.0493 H 0 0 0 0 0 0 3.9127 -5.3640 0.9021 H 0 0 0 0 0 0 2.4775 -10.1067 -2.1704 H 0 0 0 0 0 0 3.8861 -6.8939 -2.4047 H 0 0 0 0 0 0 4.0227 -4.6551 -1.7646 H 0 0 0 0 0 0 1.8830 -3.5567 -1.3640 H 0 0 0 0 0 0 0.5323 -2.6791 -3.2508 H 0 0 0 0 0 0 1.3723 -2.8879 -5.5823 H 0 0 0 0 0 0 7.9099 -6.3199 -4.1522 H 0 0 0 0 0 0 9.7021 -7.2283 -3.6390 H 0 0 0 0 0 0 12.0882 -7.4640 -4.2450 H 0 0 0 0 0 0 13.6259 -5.5156 -4.0674 H 0 0 0 0 0 0 12.7638 -3.3199 -3.2718 H 0 0 0 0 0 0 10.3661 -3.0684 -2.6685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 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 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 55 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 32 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 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 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 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC03980200 > 18_S_32_16_20_19 > 20.9291 > 6.48106e-05 > 1 > 18_S_32_16_20_19 $$$$ ZINC03980200 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -3.3414 -2.5869 -1.9876 C 0 0 0 0 0 0 -2.2528 -3.1428 -1.0618 C 0 0 0 0 0 0 -1.5931 -4.4091 -1.6173 C 0 0 0 0 0 0 -0.5959 -4.8273 -0.6981 O 0 0 0 0 0 0 0.2145 -5.8890 -1.0414 C 0 0 0 0 0 0 0.0261 -6.6752 -2.2053 C 0 0 0 0 0 0 0.9111 -7.7250 -2.5102 C 0 0 0 0 0 0 2.0000 -7.9975 -1.6627 C 0 0 0 0 0 0 2.1801 -7.2344 -0.4908 C 0 0 0 0 0 0 1.2903 -6.1799 -0.1707 C 0 0 0 0 0 0 1.4260 -5.3821 0.9469 O 0 0 0 0 0 0 2.4498 -5.6893 1.8813 C 0 0 0 0 0 0 2.9473 -9.0678 -2.0086 C 0 0 0 0 0 0 4.1978 -8.8855 -2.2619 N 0 0 0 0 0 0 4.6893 -7.6190 -2.3183 N 0 0 0 0 0 0 5.9443 -7.3115 -2.6919 C 0 0 0 0 0 0 6.7987 -8.1722 -2.9189 O 0 0 0 0 0 0 6.3146 -5.8172 -2.7975 C 0 0 2 0 0 0 6.2677 -5.4022 -1.7930 H 0 0 0 0 0 0 5.3075 -5.1801 -3.7221 C 0 0 0 0 0 0 4.1513 -4.4647 -3.3011 C 0 0 0 0 0 0 3.8314 -4.2193 -1.9400 C 0 0 0 0 0 0 2.6631 -3.5046 -1.6041 C 0 0 0 0 0 0 1.7960 -3.0415 -2.6105 C 0 0 0 0 0 0 2.1019 -3.2813 -3.9630 C 0 0 0 0 0 0 3.2768 -3.9852 -4.3092 C 0 0 0 0 0 0 3.6199 -4.2406 -5.6551 C 0 0 0 0 0 0 2.8289 -3.8166 -6.6763 O 0 0 0 0 0 0 4.7327 -4.9179 -5.9934 N 0 0 0 0 0 0 3.2508 -4.0585 -7.4860 H 0 0 0 0 0 0 5.5551 -5.3771 -5.0480 N 0 0 0 0 0 0 7.6650 -5.6579 -3.3291 N 0 0 0 0 0 0 8.6402 -4.9539 -2.7585 C 0 0 0 0 0 0 8.4658 -4.2602 -1.7575 O 0 0 0 0 0 0 9.9668 -5.0021 -3.4587 C 0 0 0 0 0 0 10.4032 -6.1788 -4.1127 C 0 0 0 0 0 0 11.6578 -6.2129 -4.7532 C 0 0 0 0 0 0 12.4891 -5.0766 -4.7374 C 0 0 0 0 0 0 12.0691 -3.9076 -4.0746 C 0 0 0 0 0 0 10.8149 -3.8732 -3.4336 C 0 0 0 0 0 0 -2.9337 -2.3251 -2.9644 H 0 0 0 0 0 0 -4.1388 -3.3149 -2.1404 H 0 0 0 0 0 0 -3.7901 -1.6882 -1.5635 H 0 0 0 0 0 0 -2.6827 -3.3598 -0.0832 H 0 0 0 0 0 0 -1.4905 -2.3801 -0.8991 H 0 0 0 0 0 0 -1.1484 -4.1950 -2.5908 H 0 0 0 0 0 0 -2.3407 -5.1935 -1.7453 H 0 0 0 0 0 0 -0.7886 -6.4878 -2.8874 H 0 0 0 0 0 0 0.7606 -8.3061 -3.4095 H 0 0 0 0 0 0 3.0158 -7.4750 0.1489 H 0 0 0 0 0 0 2.3891 -4.9961 2.7203 H 0 0 0 0 0 0 2.3381 -6.6986 2.2799 H 0 0 0 0 0 0 3.4400 -5.5814 1.4369 H 0 0 0 0 0 0 2.5553 -10.0842 -2.0620 H 0 0 0 0 0 0 4.0135 -6.8848 -2.1612 H 0 0 0 0 0 0 4.4649 -4.5344 -1.1267 H 0 0 0 0 0 0 2.4181 -3.3169 -0.5667 H 0 0 0 0 0 0 0.8980 -2.5033 -2.3394 H 0 0 0 0 0 0 1.4471 -2.9249 -4.7453 H 0 0 0 0 0 0 7.8635 -6.1838 -4.1660 H 0 0 0 0 0 0 9.7865 -7.0669 -4.1191 H 0 0 0 0 0 0 11.9846 -7.1140 -5.2521 H 0 0 0 0 0 0 13.4517 -5.1040 -5.2271 H 0 0 0 0 0 0 12.7093 -3.0375 -4.0541 H 0 0 0 0 0 0 10.4988 -2.9757 -2.9203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 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 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 55 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 32 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 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 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 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC03980200 > 18_S_32_16_20_19 > 14.8072 > 9.86556e-05 > 1 > 18_S_32_16_20_19 $$$$ ZINC03980426 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.3527 -2.6687 -3.2919 C 0 0 0 0 0 0 0.0782 -2.1240 -2.9995 O 0 0 0 0 0 0 0.1375 -1.1041 -2.0179 C 0 0 0 0 0 0 -1.2686 -0.5901 -1.6804 C 0 0 0 0 0 0 -2.0459 -1.5692 -0.9500 N 0 0 0 0 0 0 -1.9830 -1.7284 0.4387 C 0 0 0 0 0 0 -2.6630 -2.7345 1.0596 C 0 0 0 0 0 0 -3.4872 -3.6712 0.3080 C 0 0 0 0 0 0 -4.1188 -4.6112 0.7836 O 0 0 0 0 0 0 -3.5255 -3.4426 -1.0587 N 0 0 0 0 0 0 -4.0896 -4.0622 -1.6163 H 0 0 0 0 0 0 -2.8522 -2.4355 -1.7277 C 0 0 0 0 0 0 -2.9905 -2.3412 -2.9456 O 0 0 0 0 0 0 -1.2010 -0.8309 1.1883 N 0 0 0 0 0 0 -1.5495 -0.2298 2.3390 C 0 0 0 0 0 0 -2.6012 -0.4567 2.9352 O 0 0 0 0 0 0 -0.5863 0.8165 2.8988 C 0 0 0 0 0 0 -0.2717 2.1945 1.7486 S 0 0 0 0 0 0 0.9992 1.4854 0.7597 C 0 0 0 0 0 0 1.4900 0.2615 0.9026 N 0 0 0 0 0 0 2.5017 0.1097 -0.0527 C 0 0 0 0 0 0 2.5614 1.2699 -0.7931 C 0 0 0 0 0 0 1.5902 2.1056 -0.2648 N 0 0 0 0 0 0 1.2117 3.4152 -0.6144 C 0 0 0 0 0 0 0.0974 3.6265 -1.4475 C 0 0 0 0 0 0 -0.2733 4.9357 -1.8130 C 0 0 0 0 0 0 0.4794 6.0451 -1.3508 C 0 0 0 0 0 0 1.6011 5.8172 -0.5269 C 0 0 0 0 0 0 1.9704 4.5083 -0.1609 C 0 0 0 0 0 0 0.1928 7.3555 -1.6562 O 0 0 0 0 0 0 -0.9533 7.6271 -2.4509 C 0 0 0 0 0 0 3.2874 -1.1329 -0.1641 C 0 0 0 0 0 0 4.2651 -1.2686 -1.1725 C 0 0 0 0 0 0 4.9998 -2.4644 -1.3045 C 0 0 0 0 0 0 4.7608 -3.5377 -0.4246 C 0 0 0 0 0 0 3.7886 -3.4118 0.5864 C 0 0 0 0 0 0 3.0569 -2.2139 0.7142 C 0 0 0 0 0 0 1.2549 -3.4373 -4.0585 H 0 0 0 0 0 0 2.0336 -1.9032 -3.6665 H 0 0 0 0 0 0 1.7972 -3.1298 -2.4087 H 0 0 0 0 0 0 0.7493 -0.2795 -2.3853 H 0 0 0 0 0 0 0.6081 -1.4948 -1.1168 H 0 0 0 0 0 0 -1.8216 -0.2840 -2.5697 H 0 0 0 0 0 0 -1.2193 0.2971 -1.0502 H 0 0 0 0 0 0 -2.6074 -2.8776 2.1289 H 0 0 0 0 0 0 -0.3219 -0.5121 0.7822 H 0 0 0 0 0 0 0.3451 0.3468 3.2145 H 0 0 0 0 0 0 -1.0307 1.2379 3.8004 H 0 0 0 0 0 0 3.1942 1.5588 -1.6231 H 0 0 0 0 0 0 -0.4692 2.7774 -1.7972 H 0 0 0 0 0 0 -1.1370 5.0594 -2.4479 H 0 0 0 0 0 0 2.1823 6.6555 -0.1716 H 0 0 0 0 0 0 2.8282 4.3317 0.4696 H 0 0 0 0 0 0 -1.0512 8.7045 -2.5843 H 0 0 0 0 0 0 -0.8670 7.1796 -3.4420 H 0 0 0 0 0 0 -1.8660 7.2711 -1.9709 H 0 0 0 0 0 0 4.4473 -0.4503 -1.8511 H 0 0 0 0 0 0 5.7453 -2.5566 -2.0810 H 0 0 0 0 0 0 5.3230 -4.4562 -0.5237 H 0 0 0 0 0 0 3.6012 -4.2316 1.2648 H 0 0 0 0 0 0 2.3102 -2.1198 1.4881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 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 45 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 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 17 48 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 32 1 0 0 0 22 23 1 0 0 0 22 49 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 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 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03980426 > -69.1682 > 8.98038e-05 > 1 $$$$ ZINC03980426 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -5.2918 -3.1402 -2.5692 C 0 0 0 0 0 0 -4.6709 -1.9760 -2.0511 O 0 0 0 0 0 0 -3.5015 -1.6053 -2.7560 C 0 0 0 0 0 0 -2.9528 -0.2874 -2.1818 C 0 0 0 0 0 0 -2.7389 -0.3385 -0.7460 N 0 0 0 0 0 0 -1.6329 -0.9532 -0.1516 C 0 0 0 0 0 0 -1.5118 -1.0202 1.2054 C 0 0 0 0 0 0 -2.5116 -0.4313 2.0856 C 0 0 0 0 0 0 -2.4559 -0.4159 3.3112 O 0 0 0 0 0 0 -3.5789 0.1660 1.4347 N 0 0 0 0 0 0 -4.2995 0.5817 2.0045 H 0 0 0 0 0 0 -3.7513 0.2367 0.0639 C 0 0 0 0 0 0 -4.7485 0.8010 -0.3796 O 0 0 0 0 0 0 -0.6643 -1.5017 -1.0141 N 0 0 0 0 0 0 0.6601 -1.6225 -0.8230 C 0 0 0 0 0 0 1.2639 -1.3140 0.2026 O 0 0 0 0 0 0 1.4828 -2.0220 -2.0413 C 0 0 0 0 0 0 2.2055 -0.5596 -2.8467 S 0 0 0 0 0 0 3.1137 0.2878 -1.5841 C 0 0 0 0 0 0 4.7984 0.8644 -0.2931 C 0 0 0 0 0 0 3.7204 1.6266 0.0723 C 0 0 0 0 0 0 2.6772 1.2519 -0.7444 N 0 0 0 0 0 0 1.3737 1.7969 -0.6544 C 0 0 0 0 0 0 0.7000 2.2844 -1.7957 C 0 0 0 0 0 0 -0.5988 2.8195 -1.6785 C 0 0 0 0 0 0 -1.2361 2.8833 -0.4151 C 0 0 0 0 0 0 -0.5517 2.4075 0.7185 C 0 0 0 0 0 0 0.7407 1.8653 0.6050 C 0 0 0 0 0 0 -2.4994 3.3825 -0.2037 O 0 0 0 0 0 0 -3.2718 3.7731 -1.3299 C 0 0 0 0 0 0 6.1614 0.8781 0.2641 C 0 0 0 0 0 0 6.6663 2.0363 0.8988 C 0 0 0 0 0 0 7.9709 2.0593 1.4288 C 0 0 0 0 0 0 8.7899 0.9203 1.3327 C 0 0 0 0 0 0 8.3017 -0.2403 0.7066 C 0 0 0 0 0 0 6.9972 -0.2602 0.1759 C 0 0 0 0 0 0 -6.1798 -3.3729 -1.9811 H 0 0 0 0 0 0 -5.6047 -2.9946 -3.6040 H 0 0 0 0 0 0 -4.6230 -4.0005 -2.5221 H 0 0 0 0 0 0 -3.7257 -1.4757 -3.8161 H 0 0 0 0 0 0 -2.7603 -2.4012 -2.6763 H 0 0 0 0 0 0 -3.6175 0.5441 -2.4185 H 0 0 0 0 0 0 -1.9954 -0.0159 -2.6255 H 0 0 0 0 0 0 -0.6827 -1.5118 1.6902 H 0 0 0 0 0 0 -1.0062 -1.7200 -1.9363 H 0 0 0 0 0 0 0.8730 -2.5718 -2.7593 H 0 0 0 0 0 0 2.2816 -2.6937 -1.7246 H 0 0 0 0 0 0 3.6156 2.3828 0.8398 H 0 0 0 0 0 0 1.1672 2.2579 -2.7698 H 0 0 0 0 0 0 -1.0878 3.1840 -2.5698 H 0 0 0 0 0 0 -1.0356 2.4509 1.6848 H 0 0 0 0 0 0 1.2261 1.4858 1.4932 H 0 0 0 0 0 0 -4.2625 4.0812 -0.9954 H 0 0 0 0 0 0 -2.8198 4.6190 -1.8489 H 0 0 0 0 0 0 -3.4058 2.9482 -2.0302 H 0 0 0 0 0 0 6.0641 2.9293 0.9818 H 0 0 0 0 0 0 8.3475 2.9514 1.9104 H 0 0 0 0 0 0 9.7913 0.9365 1.7414 H 0 0 0 0 0 0 8.9316 -1.1169 0.6396 H 0 0 0 0 0 0 6.6502 -1.1732 -0.2842 H 0 0 0 0 0 0 4.4007 0.0563 -1.3179 N 0 3 0 0 0 0 4.9883 -0.6033 -1.8107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 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 44 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 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 22 1 0 0 0 19 61 2 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 20 61 1 0 0 0 21 22 1 0 0 0 21 48 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 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 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03980426 > -15.1339 > 8.03264e-05 > 1 $$$$ ZINC03983078 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 7.2329 2.0303 4.3992 C 0 0 0 0 0 0 5.8060 1.5353 4.3323 C 0 0 0 0 0 0 4.9531 2.2284 3.6810 N 0 0 0 0 0 0 3.5941 1.7494 3.6821 N 0 0 0 0 0 0 3.1965 1.2098 2.5987 C 0 0 0 0 0 0 3.9283 1.0164 1.3733 N 0 0 0 0 0 0 3.2345 0.3797 0.5386 C 0 0 0 0 0 0 1.8185 -0.0598 0.8395 C 0 0 1 0 0 0 1.7853 -1.1500 0.8518 H 0 0 0 0 0 0 1.5360 0.5589 2.5083 S 0 0 0 0 0 0 0.8043 0.5125 -0.1720 C 0 0 0 0 0 0 -0.5938 -0.0661 0.0259 C 0 0 0 0 0 0 -0.7549 -1.2806 -0.0648 O 0 0 0 0 0 0 -1.5701 0.8188 0.2962 N 0 0 0 0 0 0 -2.9528 0.5871 0.5317 C 0 0 0 0 0 0 -3.6745 1.6034 1.1949 C 0 0 0 0 0 0 -5.0521 1.4554 1.4473 C 0 0 0 0 0 0 -5.7242 0.2913 1.0306 C 0 0 0 0 0 0 -5.0166 -0.7224 0.3579 C 0 0 0 0 0 0 -3.6387 -0.5762 0.1050 C 0 0 0 0 0 0 3.7318 0.0706 -0.6972 O 0 0 0 0 0 0 5.5599 0.2492 5.0362 C 0 0 0 0 0 0 5.7005 0.1580 6.4371 C 0 0 0 0 0 0 5.4559 -1.0617 7.0979 C 0 0 0 0 0 0 5.0533 -2.1948 6.3648 C 0 0 0 0 0 0 4.8958 -2.1175 4.9652 C 0 0 0 0 0 0 5.1903 -0.9014 4.3074 C 0 0 0 0 0 0 4.4702 -3.2840 4.2748 N 0 0 0 0 0 0 3.7864 -3.3703 3.1195 C 0 0 0 0 0 0 3.4355 -2.3916 2.4632 O 0 0 0 0 0 0 3.4132 -4.7831 2.6090 C 0 0 0 0 0 0 4.0588 -4.9872 1.2237 C 0 0 0 0 0 0 3.8875 -5.9089 3.5592 C 0 0 0 0 0 0 1.8795 -4.8612 2.4634 C 0 0 0 0 0 0 7.3540 2.7040 5.2468 H 0 0 0 0 0 0 7.9263 1.1967 4.5101 H 0 0 0 0 0 0 7.4914 2.5695 3.4874 H 0 0 0 0 0 0 1.1081 0.2540 -1.1871 H 0 0 0 0 0 0 0.7903 1.6018 -0.1232 H 0 0 0 0 0 0 -1.2687 1.7726 0.4108 H 0 0 0 0 0 0 -3.1774 2.5039 1.5247 H 0 0 0 0 0 0 -5.5939 2.2357 1.9618 H 0 0 0 0 0 0 -6.7811 0.1763 1.2240 H 0 0 0 0 0 0 -5.5295 -1.6154 0.0318 H 0 0 0 0 0 0 -3.1305 -1.3681 -0.4246 H 0 0 0 0 0 0 4.6200 0.3901 -0.6530 H 0 0 0 0 0 0 5.9859 1.0302 7.0078 H 0 0 0 0 0 0 5.5616 -1.1227 8.1712 H 0 0 0 0 0 0 4.8493 -3.1160 6.8908 H 0 0 0 0 0 0 5.1176 -0.8228 3.2324 H 0 0 0 0 0 0 4.6143 -4.1627 4.7439 H 0 0 0 0 0 0 5.1464 -4.9238 1.2767 H 0 0 0 0 0 0 3.8050 -5.9608 0.8040 H 0 0 0 0 0 0 3.7249 -4.2310 0.5107 H 0 0 0 0 0 0 3.4359 -5.8231 4.5486 H 0 0 0 0 0 0 3.6080 -6.8881 3.1687 H 0 0 0 0 0 0 4.9724 -5.9134 3.6756 H 0 0 0 0 0 0 1.5018 -4.1074 1.7696 H 0 0 0 0 0 0 1.5621 -5.8334 2.0859 H 0 0 0 0 0 0 1.3785 -4.6988 3.4185 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 2 0 0 0 2 22 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 21 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 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 44 1 0 0 0 20 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 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC03983078 > 8_S_10_7_11_9 > -18.1745 > 9.08723e-05 > 1 > 8_S_10_7_11_9 $$$$ ZINC03983703 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -1.3891 -0.9111 4.8256 C 0 0 0 0 0 0 -1.8502 -0.5362 3.4112 C 0 0 0 0 0 0 -0.7199 -0.6149 2.3768 C 0 0 0 0 0 0 -1.3321 -0.1067 0.7215 S 0 0 0 0 0 0 -1.3620 1.3552 0.8042 O 0 0 0 0 0 0 -2.5579 -0.8512 0.4110 O 0 0 0 0 0 0 -0.0443 -0.6518 -0.3755 C 0 0 0 0 0 0 0.4338 -1.9452 -0.4711 C 0 0 0 0 0 0 0.0213 -3.2560 -0.0369 C 0 0 0 0 0 0 0.8630 -4.3328 -0.2011 C 0 0 0 0 0 0 2.1117 -4.1816 -0.8309 C 0 0 0 0 0 0 2.4855 -2.9624 -1.3318 C 0 0 0 0 0 0 1.6735 -1.8686 -1.1852 N 0 0 0 0 0 0 1.8283 -0.5670 -1.6755 C 0 0 0 0 0 0 0.7482 0.1538 -1.2355 C 0 0 0 0 0 0 0.4008 1.8540 -1.6220 S 0 0 0 0 0 0 1.2143 2.2064 -2.7914 O 0 0 0 0 0 0 -1.0519 2.0200 -1.7412 O 0 0 0 0 0 0 1.0849 2.8208 -0.2230 C 0 0 0 0 0 0 0.6359 4.2834 -0.3185 C 0 0 0 0 0 0 1.2088 5.1558 0.8060 C 0 0 0 0 0 0 3.0103 -0.2280 -2.4852 C 0 0 0 0 0 0 4.1305 -0.3385 -1.9911 O 0 0 0 0 0 0 2.7935 0.0923 -3.7674 N 0 0 0 0 0 0 3.7754 0.2294 -4.6934 N 0 0 0 0 0 0 3.4523 0.4067 -5.9283 C 0 0 0 0 0 0 2.0793 0.5684 -6.4335 C 0 0 0 0 0 0 1.1421 1.4581 -5.9763 C 0 0 0 0 0 0 -0.0111 1.2803 -6.7251 N 0 0 0 0 0 0 -0.8557 1.8147 -6.5753 H 0 0 0 0 0 0 0.1715 0.3081 -7.6926 C 0 0 0 0 0 0 1.5115 -0.1588 -7.5339 C 0 0 0 0 0 0 1.9560 -1.1696 -8.4199 C 0 0 0 0 0 0 1.1053 -1.6902 -9.4171 C 0 0 0 0 0 0 -0.2125 -1.2114 -9.5492 C 0 0 0 0 0 0 -0.6828 -0.2074 -8.6825 C 0 0 0 0 0 0 -1.3723 -3.5469 0.5027 C 0 0 0 0 0 0 -2.2174 -0.8437 5.5319 H 0 0 0 0 0 0 -1.0077 -1.9320 4.8621 H 0 0 0 0 0 0 -0.6020 -0.2433 5.1773 H 0 0 0 0 0 0 -2.2639 0.4737 3.4157 H 0 0 0 0 0 0 -2.6665 -1.1934 3.1074 H 0 0 0 0 0 0 -0.2972 -1.6125 2.3187 H 0 0 0 0 0 0 0.0908 0.0638 2.6337 H 0 0 0 0 0 0 0.5584 -5.3215 0.1328 H 0 0 0 0 0 0 2.7662 -5.0399 -0.9588 H 0 0 0 0 0 0 3.4262 -2.8223 -1.8567 H 0 0 0 0 0 0 0.7575 2.3739 0.7093 H 0 0 0 0 0 0 2.1677 2.7247 -0.2758 H 0 0 0 0 0 0 0.9326 4.6906 -1.2864 H 0 0 0 0 0 0 -0.4547 4.3248 -0.2934 H 0 0 0 0 0 0 0.8914 4.7970 1.7856 H 0 0 0 0 0 0 2.2989 5.1657 0.7857 H 0 0 0 0 0 0 0.8673 6.1867 0.7067 H 0 0 0 0 0 0 1.8537 0.2104 -4.1197 H 0 0 0 0 0 0 4.2537 0.4203 -6.6677 H 0 0 0 0 0 0 1.2064 2.2038 -5.1943 H 0 0 0 0 0 0 2.9620 -1.5498 -8.3268 H 0 0 0 0 0 0 1.4648 -2.4625 -10.0834 H 0 0 0 0 0 0 -0.8609 -1.6148 -10.3149 H 0 0 0 0 0 0 -1.6920 0.1629 -8.7808 H 0 0 0 0 0 0 -2.1235 -3.2114 -0.2126 H 0 0 0 0 0 0 -1.5343 -4.6170 0.6342 H 0 0 0 0 0 0 -1.5743 -3.0833 1.4635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 15 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 37 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 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 2 0 0 0 16 19 1 0 0 0 19 20 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 21 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03983703 > -81.9384 > 4.37804e-05 > 1 $$$$ ZINC03984317 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -5.0078 -11.2837 2.9875 C 0 0 0 0 0 0 -4.5402 -11.2932 1.6468 O 0 0 0 0 0 0 -4.1931 -10.0915 1.0705 C 0 0 0 0 0 0 -3.7503 -10.1299 -0.2662 C 0 0 0 0 0 0 -3.3718 -8.9500 -0.9354 C 0 0 0 0 0 0 -3.4269 -7.7058 -0.2739 C 0 0 0 0 0 0 -3.8781 -7.6596 1.0631 C 0 0 0 0 0 0 -4.2560 -8.8403 1.7326 C 0 0 0 0 0 0 -3.0157 -6.4915 -0.9804 C 0 0 0 0 0 0 -3.3496 -6.2442 -2.2555 N 0 0 0 0 0 0 -2.7860 -5.0195 -2.5895 N 0 0 0 0 0 0 -2.1364 -4.6084 -1.4994 C 0 0 0 0 0 0 -2.2593 -5.4880 -0.4941 N 0 0 0 0 0 0 -1.6567 -5.3993 0.7818 C 0 0 0 0 0 0 -0.6797 -6.3430 1.1671 C 0 0 0 0 0 0 -0.0701 -6.2506 2.4334 C 0 0 0 0 0 0 -0.4320 -5.2147 3.3162 C 0 0 0 0 0 0 -1.4078 -4.2736 2.9357 C 0 0 0 0 0 0 -2.0228 -4.3664 1.6725 C 0 0 0 0 0 0 -1.2164 -3.1123 -1.3710 S 0 0 0 0 0 0 -0.8362 -2.8452 -3.1391 C 0 0 0 0 0 0 0.2292 -1.7756 -3.3894 C 0 0 0 0 0 0 0.6342 -1.5665 -4.5305 O 0 0 0 0 0 0 0.6764 -1.1175 -2.3104 N 0 0 0 0 0 0 1.6608 -0.1841 -2.2956 N 0 0 0 0 0 0 2.0533 0.2957 -1.1642 C 0 0 0 0 0 0 1.6016 -0.1543 0.1686 C 0 0 0 0 0 0 1.5960 -1.5232 0.5229 C 0 0 0 0 0 0 1.1394 -1.9269 1.7907 C 0 0 0 0 0 0 0.7007 -0.9617 2.7133 C 0 0 0 0 0 0 0.7199 0.4094 2.3926 C 0 0 0 0 0 0 1.1795 0.8075 1.1122 C 0 0 0 0 0 0 0.2757 1.2754 3.3708 O 0 0 0 0 0 0 0.2718 2.6657 3.0796 C 0 0 0 0 0 0 0.2495 -1.3355 3.9410 O 0 0 0 0 0 0 -4.2481 -10.9037 3.6719 H 0 0 0 0 0 0 -5.9168 -10.6891 3.0885 H 0 0 0 0 0 0 -5.2455 -12.3027 3.2926 H 0 0 0 0 0 0 -3.7030 -11.0771 -0.7835 H 0 0 0 0 0 0 -3.0378 -8.9992 -1.9622 H 0 0 0 0 0 0 -3.9403 -6.7153 1.5833 H 0 0 0 0 0 0 -4.5924 -8.7582 2.7546 H 0 0 0 0 0 0 -0.3933 -7.1390 0.4944 H 0 0 0 0 0 0 0.6790 -6.9723 2.7261 H 0 0 0 0 0 0 0.0425 -5.1352 4.2843 H 0 0 0 0 0 0 -1.6728 -3.4712 3.6100 H 0 0 0 0 0 0 -2.7647 -3.6343 1.3869 H 0 0 0 0 0 0 -1.7481 -2.5712 -3.6703 H 0 0 0 0 0 0 -0.4804 -3.7791 -3.5754 H 0 0 0 0 0 0 0.2751 -1.3591 -1.4140 H 0 0 0 0 0 0 2.7727 1.1150 -1.1882 H 0 0 0 0 0 0 1.9418 -2.2719 -0.1764 H 0 0 0 0 0 0 1.1258 -2.9746 2.0549 H 0 0 0 0 0 0 1.2005 1.8485 0.8279 H 0 0 0 0 0 0 -0.1042 3.2138 3.9435 H 0 0 0 0 0 0 1.2775 3.0325 2.8699 H 0 0 0 0 0 0 -0.3803 2.8949 2.2356 H 0 0 0 0 0 0 0.0263 -0.5527 4.4276 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 20 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 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 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 25 1 0 0 0 24 50 1 0 0 0 25 26 2 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 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC03984317 > 22.5566 > 9.31733e-05 > 1 $$$$ ZINC03984344 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -0.4684 -4.1678 -8.5025 C 0 0 0 0 0 0 -1.1144 -4.3214 -7.1383 C 0 0 0 0 0 0 -2.3360 -4.8369 -6.8781 C 0 0 0 0 0 0 -3.2664 -5.2889 -7.9240 C 0 0 0 0 0 0 -3.7342 -4.3921 -8.9087 C 0 0 0 0 0 0 -4.6397 -4.8237 -9.8976 C 0 0 0 0 0 0 -5.0888 -6.1588 -9.9038 C 0 0 0 0 0 0 -4.6332 -7.0570 -8.9213 C 0 0 0 0 0 0 -3.7281 -6.6226 -7.9336 C 0 0 0 0 0 0 -5.9649 -6.5902 -10.8544 O 0 0 0 0 0 0 -2.8690 -4.9532 -5.6041 N 0 0 0 0 0 0 -2.2095 -4.5361 -4.4519 N 0 0 0 0 0 0 -2.8491 -4.4648 -3.2789 C 0 0 0 0 0 0 -4.0360 -4.7681 -3.1681 O 0 0 0 0 0 0 -2.0557 -3.9982 -2.0585 C 0 0 0 0 0 0 -0.3945 -3.3387 -2.4368 S 0 0 0 0 0 0 0.1246 -2.9323 -0.7993 C 0 0 0 0 0 0 -0.5843 -3.1522 0.3102 N 0 0 0 0 0 0 0.2041 -2.7105 1.3636 N 0 0 0 0 0 0 1.3393 -2.2412 0.8277 C 0 0 0 0 0 0 1.3099 -2.3713 -0.5138 N 0 0 0 0 0 0 2.3281 -2.0301 -1.4318 C 0 0 0 0 0 0 2.1254 -0.9844 -2.3588 C 0 0 0 0 0 0 3.1534 -0.6246 -3.2515 C 0 0 0 0 0 0 4.3857 -1.3059 -3.2192 C 0 0 0 0 0 0 4.5900 -2.3496 -2.2958 C 0 0 0 0 0 0 3.5631 -2.7133 -1.4035 C 0 0 0 0 0 0 2.4284 -1.6947 1.6379 C 0 0 0 0 0 0 2.7774 -2.3310 2.8464 C 0 0 0 0 0 0 3.8402 -1.8401 3.6420 C 0 0 0 0 0 0 4.5516 -0.6996 3.2032 C 0 0 0 0 0 0 4.2155 -0.0497 1.9948 C 0 0 0 0 0 0 3.1387 -0.5484 1.2253 C 0 0 0 0 0 0 4.9619 1.0541 1.6373 O 0 0 0 0 0 0 4.7814 1.5964 0.3373 C 0 0 0 0 0 0 5.5999 -0.2237 3.9466 O 0 0 0 0 0 0 5.1930 0.6445 4.9901 C 0 0 0 0 0 0 4.2352 -2.4158 4.8323 O 0 0 0 0 0 0 3.5151 -3.5421 5.3105 C 0 0 0 0 0 0 0.5284 -4.6085 -8.4890 H 0 0 0 0 0 0 -1.0333 -4.6605 -9.2931 H 0 0 0 0 0 0 -0.3709 -3.1120 -8.7549 H 0 0 0 0 0 0 -0.4974 -3.9701 -6.3256 H 0 0 0 0 0 0 -3.3956 -3.3664 -8.9027 H 0 0 0 0 0 0 -4.9825 -4.1212 -10.6424 H 0 0 0 0 0 0 -4.9784 -8.0806 -8.9248 H 0 0 0 0 0 0 -3.3813 -7.3191 -7.1842 H 0 0 0 0 0 0 -6.2218 -5.9195 -11.4674 H 0 0 0 0 0 0 -3.8380 -5.2295 -5.4731 H 0 0 0 0 0 0 -1.2344 -4.2903 -4.5444 H 0 0 0 0 0 0 -1.9625 -4.8407 -1.3726 H 0 0 0 0 0 0 -2.6379 -3.2315 -1.5461 H 0 0 0 0 0 0 1.1836 -0.4547 -2.3876 H 0 0 0 0 0 0 2.9970 0.1746 -3.9620 H 0 0 0 0 0 0 5.1750 -1.0291 -3.9041 H 0 0 0 0 0 0 5.5363 -2.8712 -2.2707 H 0 0 0 0 0 0 3.7310 -3.5118 -0.6944 H 0 0 0 0 0 0 2.2116 -3.2019 3.1410 H 0 0 0 0 0 0 2.8424 -0.0599 0.3113 H 0 0 0 0 0 0 5.5145 2.3859 0.1731 H 0 0 0 0 0 0 4.9305 0.8419 -0.4369 H 0 0 0 0 0 0 3.7910 2.0391 0.2256 H 0 0 0 0 0 0 6.0699 1.0049 5.5275 H 0 0 0 0 0 0 4.6611 1.5114 4.5953 H 0 0 0 0 0 0 4.5472 0.1344 5.7060 H 0 0 0 0 0 0 3.9385 -3.8606 6.2630 H 0 0 0 0 0 0 2.4648 -3.3017 5.4812 H 0 0 0 0 0 0 3.5873 -4.3838 4.6206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 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 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 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 38 1 0 0 0 31 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC03984344 > 18.7503 > 4.87628e-05 > 1 $$$$ ZINC03984548 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 7.0961 1.6923 -3.9626 C 0 0 0 0 0 0 6.2514 1.8493 -5.0933 O 0 0 0 0 0 0 4.9611 1.3749 -5.0124 C 0 0 0 0 0 0 4.1605 1.5063 -6.1640 C 0 0 0 0 0 0 2.8277 1.0515 -6.1724 C 0 0 0 0 0 0 2.2698 0.4589 -5.0210 C 0 0 0 0 0 0 3.0691 0.3172 -3.8660 C 0 0 0 0 0 0 4.4026 0.7719 -3.8582 C 0 0 0 0 0 0 0.8779 0.0077 -5.0408 C 0 0 0 0 0 0 0.3365 -0.6479 -6.0777 N 0 0 0 0 0 0 -0.9905 -0.8981 -5.7487 N 0 0 0 0 0 0 -1.1708 -0.3674 -4.5387 C 0 0 0 0 0 0 -0.0436 0.1929 -4.0763 N 0 0 0 0 0 0 0.1005 0.8992 -2.8620 C 0 0 0 0 0 0 0.3313 2.2902 -2.8777 C 0 0 0 0 0 0 0.4163 3.0072 -1.6687 C 0 0 0 0 0 0 0.2679 2.3384 -0.4283 C 0 0 0 0 0 0 0.0656 0.9440 -0.4242 C 0 0 0 0 0 0 -0.0167 0.2242 -1.6299 C 0 0 0 0 0 0 0.2698 2.9675 0.7962 O 0 0 0 0 0 0 0.5632 4.3576 0.8363 C 0 0 0 0 0 0 -2.6872 -0.3626 -3.6423 S 0 0 0 0 0 0 -3.8551 -0.3950 -5.0468 C 0 0 0 0 0 0 -5.2755 0.0442 -4.6852 C 0 0 0 0 0 0 -6.1539 0.0419 -5.5443 O 0 0 0 0 0 0 -5.4799 0.4348 -3.4183 N 0 0 0 0 0 0 -6.6493 0.9064 -2.9159 N 0 0 0 0 0 0 -6.6850 1.3439 -1.7032 C 0 0 0 0 0 0 -5.5225 1.4933 -0.8003 C 0 0 0 0 0 0 -4.3947 2.2371 -1.2202 C 0 0 0 0 0 0 -3.2855 2.4075 -0.3701 C 0 0 0 0 0 0 -3.2948 1.8407 0.9181 C 0 0 0 0 0 0 -4.4190 1.1114 1.3507 C 0 0 0 0 0 0 -5.5310 0.9321 0.5023 C 0 0 0 0 0 0 -6.5881 0.1962 0.9669 O 0 0 0 0 0 0 -2.2258 1.9908 1.7532 O 0 0 0 0 0 0 6.7087 2.2323 -3.0977 H 0 0 0 0 0 0 7.2260 0.6403 -3.7048 H 0 0 0 0 0 0 8.0811 2.0992 -4.1906 H 0 0 0 0 0 0 4.5770 1.9590 -7.0522 H 0 0 0 0 0 0 2.2303 1.1569 -7.0671 H 0 0 0 0 0 0 2.6649 -0.1478 -2.9790 H 0 0 0 0 0 0 4.9772 0.6441 -2.9538 H 0 0 0 0 0 0 0.4283 2.8159 -3.8173 H 0 0 0 0 0 0 0.5771 4.0732 -1.7225 H 0 0 0 0 0 0 -0.0507 0.4220 0.5155 H 0 0 0 0 0 0 -0.1953 -0.8415 -1.6031 H 0 0 0 0 0 0 -0.1968 4.9405 0.3143 H 0 0 0 0 0 0 0.5787 4.6924 1.8737 H 0 0 0 0 0 0 1.5427 4.5723 0.4065 H 0 0 0 0 0 0 -3.4964 0.2726 -5.8308 H 0 0 0 0 0 0 -3.8842 -1.3986 -5.4719 H 0 0 0 0 0 0 -4.6979 0.3912 -2.7785 H 0 0 0 0 0 0 -7.6573 1.6263 -1.2981 H 0 0 0 0 0 0 -4.3818 2.6925 -2.2004 H 0 0 0 0 0 0 -2.4381 2.9815 -0.7137 H 0 0 0 0 0 0 -4.4257 0.6789 2.3409 H 0 0 0 0 0 0 -7.2337 -0.0246 0.3121 H 0 0 0 0 0 0 -1.4529 2.3834 1.3612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 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 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 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 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC03984548 > 31.5438 > 8.45984e-05 > 1 $$$$ ZINC03984622 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.8665 3.2723 3.2203 C 0 0 0 0 0 0 5.6669 2.0053 3.5335 C 0 0 0 0 0 0 6.1242 1.4390 2.3183 O 0 0 0 0 0 0 6.7136 0.2313 2.3231 C 0 0 0 0 0 0 6.8578 -0.4450 3.3430 O 0 0 0 0 0 0 7.1813 -0.2160 0.9808 C 0 0 0 0 0 0 6.5397 0.0751 -0.1820 C 0 0 0 0 0 0 6.9793 -0.4029 -1.3959 O 0 0 0 0 0 0 8.0618 -1.2415 -1.4732 C 0 0 0 0 0 0 8.7884 -1.5764 -0.3854 C 0 0 0 0 0 0 8.4607 -1.0520 1.0006 C 0 0 1 0 0 0 8.2530 -1.9334 1.6095 H 0 0 0 0 0 0 9.6488 -0.3150 1.6116 C 0 0 0 0 0 0 10.1106 0.8874 1.0354 C 0 0 0 0 0 0 11.2038 1.5736 1.5981 C 0 0 0 0 0 0 11.8543 1.0651 2.7496 C 0 0 0 0 0 0 11.3861 -0.1359 3.3178 C 0 0 0 0 0 0 10.2931 -0.8238 2.7575 C 0 0 0 0 0 0 12.9276 1.6702 3.3660 O 0 0 0 0 0 0 13.4272 2.8761 2.8073 C 0 0 0 0 0 0 9.8993 -2.4706 -0.4741 C 0 0 0 0 0 0 10.7769 -3.2187 -0.5857 N 0 0 0 0 0 0 8.2892 -1.6721 -2.7660 N 0 0 0 0 0 0 5.2527 0.8615 -0.3689 C 0 0 0 0 0 0 5.5838 2.6221 -0.6732 S 0 0 0 0 0 0 4.0749 3.4980 -0.3684 C 0 0 0 0 0 0 4.0078 4.9069 -0.3430 C 0 0 0 0 0 0 2.7588 5.4933 -0.0767 C 0 0 0 0 0 0 1.6462 4.6637 0.1536 C 0 0 0 0 0 0 1.8111 3.2647 0.1100 C 0 0 0 0 0 0 3.0101 2.7016 -0.1478 N 0 0 0 0 0 0 0.6936 2.3263 0.3509 C 0 0 0 0 0 0 0.9179 1.0692 0.9613 C 0 0 0 0 0 0 -0.1447 0.1768 1.2042 C 0 0 0 0 0 0 -1.4562 0.5300 0.8384 C 0 0 0 0 0 0 -1.6994 1.7746 0.2296 C 0 0 0 0 0 0 -0.6322 2.6629 -0.0101 C 0 0 0 0 0 0 5.1658 5.7587 -0.5683 C 0 0 0 0 0 0 6.0818 6.4430 -0.7453 N 0 0 0 0 0 0 4.5231 3.7502 4.1376 H 0 0 0 0 0 0 5.4738 3.9933 2.6723 H 0 0 0 0 0 0 3.9897 3.0390 2.6164 H 0 0 0 0 0 0 5.0400 1.2921 4.0710 H 0 0 0 0 0 0 6.5204 2.2402 4.1711 H 0 0 0 0 0 0 9.6248 1.2931 0.1590 H 0 0 0 0 0 0 11.5230 2.4903 1.1269 H 0 0 0 0 0 0 11.8730 -0.5321 4.1968 H 0 0 0 0 0 0 9.9518 -1.7392 3.2192 H 0 0 0 0 0 0 14.2730 3.2237 3.4003 H 0 0 0 0 0 0 13.7803 2.7260 1.7862 H 0 0 0 0 0 0 12.6719 3.6630 2.8177 H 0 0 0 0 0 0 9.0815 -2.2454 -3.0282 H 0 0 0 0 0 0 7.7342 -1.3207 -3.5347 H 0 0 0 0 0 0 4.5953 0.7307 0.4897 H 0 0 0 0 0 0 4.7033 0.4658 -1.2233 H 0 0 0 0 0 0 2.6504 6.5681 -0.0410 H 0 0 0 0 0 0 0.6838 5.1004 0.3758 H 0 0 0 0 0 0 1.9205 0.7862 1.2485 H 0 0 0 0 0 0 0.0481 -0.7785 1.6708 H 0 0 0 0 0 0 -2.2729 -0.1533 1.0223 H 0 0 0 0 0 0 -2.7051 2.0472 -0.0568 H 0 0 0 0 0 0 -0.8383 3.6086 -0.4886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 24 1 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 21 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 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 3 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 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 38 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 38 39 3 0 0 0 M END > ZINC03984622 > 11_R_6_10_13_12 > 0.613003 > 0.000107545 > 1 > 11_R_6_10_13_12 $$$$ ZINC03984623 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.8640 -3.1345 2.9295 C 0 0 0 0 0 0 -1.8093 -4.2215 3.1499 C 0 0 0 0 0 0 -1.1141 -4.4407 1.9349 O 0 0 0 0 0 0 -0.0385 -5.2502 1.9184 C 0 0 0 0 0 0 0.3475 -5.8696 2.9094 O 0 0 0 0 0 0 0.6402 -5.2614 0.5914 C 0 0 0 0 0 0 1.3517 -6.3314 0.1502 C 0 0 0 0 0 0 1.9644 -6.3409 -1.0826 O 0 0 0 0 0 0 1.8772 -5.2636 -1.9260 C 0 0 0 0 0 0 1.2232 -4.1344 -1.5810 C 0 0 0 0 0 0 0.5274 -3.9792 -0.2416 C 0 0 2 0 0 0 -0.5286 -3.8474 -0.4819 H 0 0 0 0 0 0 1.0099 -2.7340 0.4969 C 0 0 0 0 0 0 0.1444 -1.6405 0.7043 C 0 0 0 0 0 0 0.5947 -0.5072 1.4079 C 0 0 0 0 0 0 1.9086 -0.4429 1.9127 C 0 0 0 0 0 0 2.7769 -1.5410 1.6952 C 0 0 0 0 0 0 2.3297 -2.6737 0.9900 C 0 0 0 0 0 0 2.2605 0.7008 2.5950 O 0 0 0 0 0 0 3.5885 0.8007 3.0882 C 0 0 0 0 0 0 1.1211 -3.0255 -2.4764 C 0 0 0 0 0 0 1.0296 -2.1574 -3.2382 N 0 0 0 0 0 0 2.5286 -5.4926 -3.1223 N 0 0 0 0 0 0 1.5752 -7.6682 0.8430 C 0 0 0 0 0 0 3.2063 -7.7489 1.6319 S 0 0 0 0 0 0 2.8907 -7.4556 3.3439 C 0 0 0 0 0 0 3.3508 -6.3094 4.0245 C 0 0 0 0 0 0 3.0076 -6.1856 5.3811 C 0 0 0 0 0 0 2.2405 -7.1953 5.9907 C 0 0 0 0 0 0 1.8301 -8.3053 5.2233 C 0 0 0 0 0 0 2.1627 -8.4308 3.9212 N 0 0 0 0 0 0 1.0133 -9.3998 5.7923 C 0 0 0 0 0 0 1.1330 -9.7690 7.1529 C 0 0 0 0 0 0 0.3467 -10.8032 7.6985 C 0 0 0 0 0 0 -0.5775 -11.4872 6.8880 C 0 0 0 0 0 0 -0.7106 -11.1354 5.5326 C 0 0 0 0 0 0 0.0790 -10.1007 4.9934 C 0 0 0 0 0 0 4.1244 -5.2611 3.3778 C 0 0 0 0 0 0 4.7402 -4.4226 2.8696 N 0 0 0 0 0 0 -2.3997 -2.1984 2.6178 H 0 0 0 0 0 0 -3.5779 -3.4298 2.1605 H 0 0 0 0 0 0 -3.4198 -2.9422 3.8471 H 0 0 0 0 0 0 -2.2789 -5.1493 3.4795 H 0 0 0 0 0 0 -1.1114 -3.9098 3.9289 H 0 0 0 0 0 0 -0.8702 -1.6645 0.3338 H 0 0 0 0 0 0 -0.0743 0.3260 1.5653 H 0 0 0 0 0 0 3.7925 -1.5461 2.0614 H 0 0 0 0 0 0 3.0089 -3.5012 0.8385 H 0 0 0 0 0 0 3.7153 1.7604 3.5889 H 0 0 0 0 0 0 3.8030 0.0178 3.8170 H 0 0 0 0 0 0 4.3190 0.7519 2.2794 H 0 0 0 0 0 0 3.0801 -6.3303 -3.2529 H 0 0 0 0 0 0 2.6632 -4.7744 -3.8230 H 0 0 0 0 0 0 0.7884 -7.9196 1.5531 H 0 0 0 0 0 0 1.5419 -8.4497 0.0841 H 0 0 0 0 0 0 3.3198 -5.3228 5.9519 H 0 0 0 0 0 0 1.9534 -7.1034 7.0272 H 0 0 0 0 0 0 1.8448 -9.2639 7.7883 H 0 0 0 0 0 0 0.4556 -11.0740 8.7389 H 0 0 0 0 0 0 -1.1804 -12.2819 7.3035 H 0 0 0 0 0 0 -1.4165 -11.6586 4.9040 H 0 0 0 0 0 0 -0.0316 -9.8381 3.9509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 24 1 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 21 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 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 3 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 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 38 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 38 39 3 0 0 0 M END > ZINC03984623 > 11_S_6_10_13_12 > 0.0956876 > 7.40805e-05 > 1 > 11_S_6_10_13_12 $$$$ ZINC03984650 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 4.9642 0.3556 -2.8774 C 0 0 0 0 0 0 6.2831 0.1255 -2.4039 O 0 0 0 0 0 0 6.6199 -1.1495 -1.9977 C 0 0 0 0 0 0 5.6899 -2.2104 -1.8961 C 0 0 0 0 0 0 6.1047 -3.4948 -1.4897 C 0 0 0 0 0 0 7.4548 -3.7169 -1.1527 C 0 0 0 0 0 0 8.4013 -2.6676 -1.2332 C 0 0 0 0 0 0 7.9708 -1.3906 -1.6604 C 0 0 0 0 0 0 8.8806 -0.3712 -1.7645 O 0 0 0 0 0 0 9.0346 0.3579 -0.5594 C 0 0 0 0 0 0 9.7370 -2.8142 -0.9191 O 0 0 0 0 0 0 10.1841 -4.0750 -0.4439 C 0 0 0 0 0 0 5.1566 -4.6047 -1.4189 C 0 0 0 0 0 0 5.1210 -5.4667 -0.3930 N 0 0 0 0 0 0 4.1275 -6.3939 -0.6828 N 0 0 0 0 0 0 3.6336 -6.0402 -1.8701 C 0 0 0 0 0 0 4.2403 -4.9442 -2.3454 N 0 0 0 0 0 0 3.9998 -4.3170 -3.5846 C 0 0 0 0 0 0 2.9318 -3.4052 -3.7185 C 0 0 0 0 0 0 2.7016 -2.7685 -4.9522 C 0 0 0 0 0 0 3.5346 -3.0430 -6.0538 C 0 0 0 0 0 0 4.6023 -3.9523 -5.9209 C 0 0 0 0 0 0 4.8369 -4.5892 -4.6868 C 0 0 0 0 0 0 2.3771 -6.9303 -2.7260 S 0 0 0 0 0 0 1.0576 -6.6764 -1.5027 C 0 0 0 0 0 0 0.4534 -5.2781 -1.5864 C 0 0 0 0 0 0 0.3714 -4.5771 -0.5813 O 0 0 0 0 0 0 0.0424 -4.8875 -2.8018 N 0 0 0 0 0 0 -0.5641 -3.7027 -3.0683 N 0 0 0 0 0 0 -0.9319 -3.4145 -4.2722 C 0 0 0 0 0 0 -0.8754 -4.3017 -5.4584 C 0 0 0 0 0 0 -1.2799 -5.6560 -5.3726 C 0 0 0 0 0 0 -1.2289 -6.4996 -6.4985 C 0 0 0 0 0 0 -0.7865 -5.9913 -7.7333 C 0 0 0 0 0 0 -0.4095 -4.6400 -7.8405 C 0 0 0 0 0 0 -0.4595 -3.7903 -6.7155 C 0 0 0 0 0 0 -0.0991 -2.4779 -6.8661 O 0 0 0 0 0 0 -0.7294 -6.7940 -8.8339 O 0 0 0 0 0 0 4.2273 0.2184 -2.0851 H 0 0 0 0 0 0 4.8829 1.3848 -3.2268 H 0 0 0 0 0 0 4.7198 -0.2975 -3.7167 H 0 0 0 0 0 0 4.6477 -2.0553 -2.1209 H 0 0 0 0 0 0 7.7393 -4.7088 -0.8357 H 0 0 0 0 0 0 9.3935 -0.2817 0.2482 H 0 0 0 0 0 0 9.7632 1.1549 -0.7054 H 0 0 0 0 0 0 8.0932 0.8151 -0.2514 H 0 0 0 0 0 0 9.6703 -4.3607 0.4751 H 0 0 0 0 0 0 10.0470 -4.8552 -1.1937 H 0 0 0 0 0 0 11.2494 -4.0171 -0.2207 H 0 0 0 0 0 0 2.2900 -3.1838 -2.8765 H 0 0 0 0 0 0 1.8817 -2.0712 -5.0525 H 0 0 0 0 0 0 3.3549 -2.5537 -7.0004 H 0 0 0 0 0 0 5.2437 -4.1599 -6.7655 H 0 0 0 0 0 0 5.6597 -5.2833 -4.5895 H 0 0 0 0 0 0 0.2673 -7.4058 -1.6769 H 0 0 0 0 0 0 1.4353 -6.8585 -0.4956 H 0 0 0 0 0 0 0.2117 -5.4884 -3.5957 H 0 0 0 0 0 0 -1.3110 -2.4067 -4.4461 H 0 0 0 0 0 0 -1.6539 -6.0547 -4.4407 H 0 0 0 0 0 0 -1.5400 -7.5300 -6.4043 H 0 0 0 0 0 0 -0.0836 -4.2647 -8.7994 H 0 0 0 0 0 0 0.1035 -2.2399 -7.7586 H 0 0 0 0 0 0 -0.9990 -7.6875 -8.6832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 49 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 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 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 38 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03984650 > 40.599 > 7.45992e-05 > 1 $$$$ ZINC03984676 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 6.2637 0.0552 -3.2594 C 0 0 0 0 0 0 7.1747 -0.2718 -2.2201 O 0 0 0 0 0 0 6.8946 -1.3639 -1.4250 C 0 0 0 0 0 0 5.6558 -2.0458 -1.4417 C 0 0 0 0 0 0 5.4409 -3.1703 -0.6180 C 0 0 0 0 0 0 6.4626 -3.5980 0.2540 C 0 0 0 0 0 0 7.7043 -2.9204 0.3014 C 0 0 0 0 0 0 7.9072 -1.8062 -0.5450 C 0 0 0 0 0 0 9.1119 -1.1531 -0.5321 O 0 0 0 0 0 0 9.1988 -0.1671 0.4820 C 0 0 0 0 0 0 8.7461 -3.2870 1.1288 O 0 0 0 0 0 0 8.5541 -4.3804 2.0140 C 0 0 0 0 0 0 4.1773 -3.9075 -0.6591 C 0 0 0 0 0 0 3.5816 -4.3860 0.4424 N 0 0 0 0 0 0 2.4243 -5.0305 0.0267 N 0 0 0 0 0 0 2.3948 -4.9104 -1.3016 C 0 0 0 0 0 0 3.4559 -4.2247 -1.7529 N 0 0 0 0 0 0 3.7613 -3.9309 -3.1010 C 0 0 0 0 0 0 2.9441 -3.0434 -3.8351 C 0 0 0 0 0 0 3.2674 -2.7271 -5.1683 C 0 0 0 0 0 0 4.4062 -3.2947 -5.7715 C 0 0 0 0 0 0 5.2219 -4.1816 -5.0423 C 0 0 0 0 0 0 4.9006 -4.5012 -3.7089 C 0 0 0 0 0 0 1.1476 -5.5744 -2.3564 S 0 0 0 0 0 0 -0.1199 -5.9740 -1.1004 C 0 0 0 0 0 0 -1.4743 -6.3575 -1.6960 C 0 0 0 0 0 0 -2.2628 -7.0403 -1.0470 O 0 0 0 0 0 0 -1.7251 -5.9039 -2.9324 N 0 0 0 0 0 0 -2.8400 -6.1620 -3.6617 N 0 0 0 0 0 0 -2.8815 -5.8010 -4.8997 C 0 0 0 0 0 0 -1.7571 -5.2346 -5.6720 C 0 0 0 0 0 0 -1.9709 -4.0784 -6.4553 C 0 0 0 0 0 0 -0.9107 -3.5072 -7.1882 C 0 0 0 0 0 0 0.3621 -4.1017 -7.1420 C 0 0 0 0 0 0 0.5836 -5.2616 -6.3847 C 0 0 0 0 0 0 -0.4750 -5.8362 -5.6565 C 0 0 0 0 0 0 1.8402 -5.7990 -6.3769 O 0 0 0 0 0 0 1.4201 -3.5874 -7.8184 O 0 0 0 0 0 0 6.6815 0.8615 -3.8620 H 0 0 0 0 0 0 6.0878 -0.7940 -3.9218 H 0 0 0 0 0 0 5.3117 0.4044 -2.8580 H 0 0 0 0 0 0 4.8554 -1.7162 -2.0839 H 0 0 0 0 0 0 6.2678 -4.4568 0.8787 H 0 0 0 0 0 0 10.1683 0.3277 0.4275 H 0 0 0 0 0 0 8.4261 0.5931 0.3587 H 0 0 0 0 0 0 9.1018 -0.6063 1.4757 H 0 0 0 0 0 0 7.7321 -4.1942 2.7066 H 0 0 0 0 0 0 8.3667 -5.3065 1.4690 H 0 0 0 0 0 0 9.4572 -4.5249 2.6067 H 0 0 0 0 0 0 2.0692 -2.6007 -3.3807 H 0 0 0 0 0 0 2.6377 -2.0537 -5.7334 H 0 0 0 0 0 0 4.6521 -3.0504 -6.7956 H 0 0 0 0 0 0 6.0967 -4.6151 -5.5058 H 0 0 0 0 0 0 5.5367 -5.1769 -3.1546 H 0 0 0 0 0 0 0.2388 -6.7899 -0.4717 H 0 0 0 0 0 0 -0.2750 -5.1127 -0.4500 H 0 0 0 0 0 0 -1.0074 -5.3628 -3.3931 H 0 0 0 0 0 0 -3.8305 -5.9145 -5.4253 H 0 0 0 0 0 0 -2.9467 -3.6143 -6.4879 H 0 0 0 0 0 0 -1.0706 -2.6177 -7.7802 H 0 0 0 0 0 0 -0.3116 -6.7384 -5.0843 H 0 0 0 0 0 0 1.9341 -6.5421 -5.7991 H 0 0 0 0 0 0 2.1420 -4.1792 -7.6331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 49 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 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 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 38 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03984676 > 17.6363 > 5.67885e-05 > 1 $$$$ ZINC03986185 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.3454 -1.3290 6.0171 C 0 0 0 0 0 0 -1.2311 -0.8450 4.5708 C 0 0 0 0 0 0 -1.5743 0.5315 4.5356 O 0 0 0 0 0 0 -1.5725 1.1911 3.3236 C 0 0 0 0 0 0 -1.1925 0.5842 2.1003 C 0 0 0 0 0 0 -1.1932 1.2951 0.8789 C 0 0 0 0 0 0 -1.6136 2.6451 0.9143 C 0 0 0 0 0 0 -1.9916 3.2649 2.1178 C 0 0 0 0 0 0 -1.9734 2.5448 3.3353 C 0 0 0 0 0 0 -2.3203 3.0792 4.5612 O 0 0 0 0 0 0 -2.8060 4.4131 4.6584 C 0 0 0 0 0 0 -4.2798 4.4746 4.2251 C 0 0 0 0 0 0 -2.6434 4.8255 6.1247 C 0 0 0 0 0 0 -0.7781 0.6287 -0.3935 C 0 0 2 0 0 0 -0.5842 -0.4303 -0.2172 H 0 0 0 0 0 0 0.5581 1.3109 -0.7594 C 0 0 0 0 0 0 0.6271 2.1524 -1.6535 O 0 0 0 0 0 0 1.6344 0.9472 0.0367 N 0 0 0 0 0 0 3.1354 1.7446 0.0888 S 0 0 0 0 0 0 3.8189 1.2071 1.2733 O 0 0 0 0 0 0 3.7661 1.6232 -1.2334 O 0 0 0 0 0 0 2.6856 3.5070 0.4379 C 0 0 0 0 0 0 2.7090 4.4208 -0.7665 C 0 0 0 0 0 0 3.8491 4.4467 0.2262 C 0 0 0 0 0 0 -1.8158 0.7203 -1.4121 N 0 0 0 0 0 0 -1.8409 0.1395 -2.6284 C 0 0 0 0 0 0 -0.8975 -0.8414 -3.0152 C 0 0 0 0 0 0 -0.9569 -1.4247 -4.2965 C 0 0 0 0 0 0 -1.9655 -1.0318 -5.1983 C 0 0 0 0 0 0 -2.0655 -1.5849 -6.4882 C 0 0 0 0 0 0 -3.0203 -1.2317 -7.3699 N 0 0 0 0 0 0 -3.9189 -0.3021 -6.9991 C 0 0 0 0 0 0 -3.9080 0.3126 -5.7370 C 0 0 0 0 0 0 -2.9117 -0.0588 -4.8203 C 0 0 0 0 0 0 -2.8489 0.5234 -3.5367 C 0 0 0 0 0 0 -1.0909 -2.3856 6.0986 H 0 0 0 0 0 0 -0.6740 -0.7695 6.6688 H 0 0 0 0 0 0 -2.3607 -1.1972 6.3920 H 0 0 0 0 0 0 -1.9051 -1.4229 3.9366 H 0 0 0 0 0 0 -0.2103 -0.9926 4.2154 H 0 0 0 0 0 0 -0.8940 -0.4520 2.0794 H 0 0 0 0 0 0 -1.6312 3.2276 0.0032 H 0 0 0 0 0 0 -2.2934 4.2991 2.0758 H 0 0 0 0 0 0 -2.1995 5.0969 4.0643 H 0 0 0 0 0 0 -4.6778 5.4838 4.3316 H 0 0 0 0 0 0 -4.4124 4.1780 3.1855 H 0 0 0 0 0 0 -4.8920 3.8087 4.8339 H 0 0 0 0 0 0 -1.5972 4.7736 6.4272 H 0 0 0 0 0 0 -2.9871 5.8466 6.2902 H 0 0 0 0 0 0 -3.2101 4.1677 6.7843 H 0 0 0 0 0 0 1.4888 0.4084 0.8833 H 0 0 0 0 0 0 2.0029 3.6479 1.2728 H 0 0 0 0 0 0 2.8914 3.9744 -1.7424 H 0 0 0 0 0 0 2.0173 5.2598 -0.7660 H 0 0 0 0 0 0 3.9242 5.3082 0.8857 H 0 0 0 0 0 0 4.7980 4.0125 -0.0848 H 0 0 0 0 0 0 -2.4192 1.5167 -1.2842 H 0 0 0 0 0 0 -0.1119 -1.1604 -2.3467 H 0 0 0 0 0 0 -0.2277 -2.1677 -4.5840 H 0 0 0 0 0 0 -1.3631 -2.3333 -6.8248 H 0 0 0 0 0 0 -4.6696 -0.0416 -7.7313 H 0 0 0 0 0 0 -4.6525 1.0528 -5.4920 H 0 0 0 0 0 0 -3.5825 1.2646 -3.2656 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 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 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 35 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 35 63 1 0 0 0 M END > ZINC03986185 > 14_R_25_16_6_15 > -81.6 > 5.95131e-05 > 1 > 14_R_25_16_6_15 $$$$ ZINC03986422 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.8403 2.1674 -4.6756 C 0 0 0 0 0 0 -4.5647 0.9982 -3.7439 C 0 0 0 0 0 0 -4.5745 -0.1628 -4.1551 O 0 0 0 0 0 0 -4.3224 1.3977 -2.4842 O 0 0 0 0 0 0 -4.0358 0.4498 -1.5353 C 0 0 0 0 0 0 -2.6902 0.0819 -1.3049 C 0 0 0 0 0 0 -2.4062 -0.8838 -0.3108 C 0 0 0 0 0 0 -3.4454 -1.4598 0.4510 C 0 0 0 0 0 0 -4.7800 -1.0760 0.2141 C 0 0 0 0 0 0 -5.0874 -0.1077 -0.7720 C 0 0 0 0 0 0 -6.3673 0.3344 -1.0397 O 0 0 0 0 0 0 -7.4544 -0.2964 -0.3794 C 0 0 0 0 0 0 -3.1615 -2.4822 1.4740 C 0 0 0 0 0 0 -2.2889 -2.3832 2.4178 N 0 0 0 0 0 0 -1.6376 -1.2083 2.6171 N 0 0 0 0 0 0 -0.6563 -1.0250 3.5142 C 0 0 0 0 0 0 -0.2049 -1.9293 4.2131 O 0 0 0 0 0 0 -0.0969 0.3883 3.6692 C 0 0 0 0 0 0 -0.4804 1.5216 2.2936 S 0 0 0 0 0 0 0.1553 3.1075 2.9568 C 0 0 0 0 0 0 0.7528 3.2036 4.1074 N 0 0 0 0 0 0 1.2402 4.4421 4.5303 C 0 0 0 0 0 0 1.8892 4.5382 5.7781 C 0 0 0 0 0 0 2.3944 5.7758 6.2218 C 0 0 0 0 0 0 2.2537 6.9242 5.4193 C 0 0 0 0 0 0 1.6061 6.8337 4.1719 C 0 0 0 0 0 0 1.0994 5.5926 3.7274 C 0 0 0 0 0 0 0.3980 5.4587 2.4075 C 0 0 0 0 0 0 0.2652 6.4534 1.6872 O 0 0 0 0 0 0 -0.0584 4.2149 2.0841 N 0 0 0 0 0 0 -0.7904 4.0808 0.8634 C 0 0 0 0 0 0 -0.1064 4.0517 -0.3737 C 0 0 0 0 0 0 -0.8274 3.9291 -1.5765 C 0 0 0 0 0 0 -2.2313 3.8305 -1.5501 C 0 0 0 0 0 0 -2.9181 3.8560 -0.3217 C 0 0 0 0 0 0 -2.2020 3.9868 0.8835 C 0 0 0 0 0 0 -1.7237 0.6843 -2.0839 O 0 0 0 0 0 0 -0.3588 0.4300 -1.7876 C 0 0 0 0 0 0 -3.9496 2.7872 -4.7723 H 0 0 0 0 0 0 -5.1220 1.8043 -5.6637 H 0 0 0 0 0 0 -5.6531 2.7778 -4.2833 H 0 0 0 0 0 0 -1.3940 -1.2129 -0.1291 H 0 0 0 0 0 0 -5.5575 -1.5304 0.8095 H 0 0 0 0 0 0 -7.4791 -1.3676 -0.5840 H 0 0 0 0 0 0 -7.4155 -0.1329 0.6983 H 0 0 0 0 0 0 -8.3900 0.1290 -0.7425 H 0 0 0 0 0 0 -3.7479 -3.4007 1.4255 H 0 0 0 0 0 0 -1.9473 -0.4273 2.0566 H 0 0 0 0 0 0 -0.4968 0.7996 4.5963 H 0 0 0 0 0 0 0.9852 0.3275 3.7891 H 0 0 0 0 0 0 2.0031 3.6614 6.3996 H 0 0 0 0 0 0 2.8911 5.8432 7.1789 H 0 0 0 0 0 0 2.6412 7.8739 5.7594 H 0 0 0 0 0 0 1.4971 7.7164 3.5568 H 0 0 0 0 0 0 0.9705 4.1362 -0.4060 H 0 0 0 0 0 0 -0.3045 3.9106 -2.5215 H 0 0 0 0 0 0 -2.7817 3.7298 -2.4742 H 0 0 0 0 0 0 -3.9959 3.7792 -0.3077 H 0 0 0 0 0 0 -2.7405 4.0181 1.8198 H 0 0 0 0 0 0 -0.1144 0.7090 -0.7619 H 0 0 0 0 0 0 -0.1027 -0.6174 -1.9516 H 0 0 0 0 0 0 0.2680 1.0291 -2.4480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 37 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 20 30 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 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC03986422 > 40.1724 > 7.22804e-05 > 1 $$$$ ZINC03986668 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -4.1569 3.5830 -3.0799 C 0 0 0 0 0 0 -2.8862 3.3244 -2.5006 O 0 0 0 0 0 0 -2.0013 4.3765 -2.3688 C 0 0 0 0 0 0 -2.2451 5.6816 -2.8640 C 0 0 0 0 0 0 -1.2859 6.6978 -2.6965 C 0 0 0 0 0 0 -0.0748 6.4211 -2.0379 C 0 0 0 0 0 0 0.1787 5.1291 -1.5420 C 0 0 0 0 0 0 -0.7864 4.1048 -1.7001 C 0 0 0 0 0 0 -0.6326 2.7680 -1.2446 N 0 0 0 0 0 0 0.3154 2.2072 -0.4669 C 0 0 0 0 0 0 1.2464 2.8515 0.0151 O 0 0 0 0 0 0 0.0995 0.7730 -0.2409 C 0 0 0 0 0 0 1.1361 -0.1021 -0.0661 C 0 0 0 0 0 0 1.0705 -1.4885 0.1847 N 0 0 0 0 0 0 2.2274 -2.1315 0.4961 C 0 0 0 0 0 0 2.2878 -3.3277 0.7910 O 0 0 0 0 0 0 3.3836 -1.2499 0.4473 C 0 0 0 0 0 0 4.6370 -1.6608 0.7402 C 0 0 0 0 0 0 5.8798 -0.8666 0.7593 C 0 0 0 0 0 0 7.0847 -1.5041 0.4011 C 0 0 0 0 0 0 8.3075 -0.7909 0.3700 C 0 0 0 0 0 0 8.3065 0.5817 0.7017 C 0 0 0 0 0 0 7.1100 1.2444 1.0563 C 0 0 0 0 0 0 5.9032 0.5058 1.0890 C 0 0 0 0 0 0 7.1921 2.5882 1.3609 O 0 0 0 0 0 0 5.9845 3.3140 1.5408 C 0 0 0 0 0 0 9.4848 1.2807 0.6566 O 0 0 0 0 0 0 10.1159 1.3886 1.9206 C 0 0 0 0 0 0 9.5205 -1.3583 0.0356 O 0 0 0 0 0 0 9.5458 -2.7250 -0.3461 C 0 0 0 0 0 0 2.8426 0.3151 -0.1178 S 0 0 0 0 0 0 -0.1286 -2.2303 -0.0064 C 0 0 0 0 0 0 -0.8061 -2.7938 1.0981 C 0 0 0 0 0 0 -1.9932 -3.5244 0.8981 C 0 0 0 0 0 0 -2.5045 -3.6981 -0.4025 C 0 0 0 0 0 0 -1.8274 -3.1454 -1.5067 C 0 0 0 0 0 0 -0.6402 -2.4135 -1.3115 C 0 0 0 0 0 0 -1.2797 0.4062 -0.1300 C 0 0 0 0 0 0 -2.4164 0.1919 -0.0743 N 0 0 0 0 0 0 -4.7068 4.3381 -2.5163 H 0 0 0 0 0 0 -4.0637 3.9025 -4.1187 H 0 0 0 0 0 0 -4.7497 2.6683 -3.0689 H 0 0 0 0 0 0 -3.1599 5.9296 -3.3795 H 0 0 0 0 0 0 -1.4782 7.6907 -3.0770 H 0 0 0 0 0 0 0.6641 7.1995 -1.9127 H 0 0 0 0 0 0 1.1227 4.9550 -1.0497 H 0 0 0 0 0 0 -1.4004 2.1818 -1.5445 H 0 0 0 0 0 0 4.7596 -2.6902 1.0513 H 0 0 0 0 0 0 7.0487 -2.5518 0.1460 H 0 0 0 0 0 0 4.9866 0.9837 1.3904 H 0 0 0 0 0 0 5.4489 2.9808 2.4305 H 0 0 0 0 0 0 6.2171 4.3703 1.6742 H 0 0 0 0 0 0 5.3307 3.2284 0.6713 H 0 0 0 0 0 0 9.4938 1.9316 2.6332 H 0 0 0 0 0 0 10.3415 0.4039 2.3325 H 0 0 0 0 0 0 11.0550 1.9311 1.8141 H 0 0 0 0 0 0 9.2148 -3.3723 0.4671 H 0 0 0 0 0 0 8.9289 -2.9046 -1.2277 H 0 0 0 0 0 0 10.5679 -3.0083 -0.5967 H 0 0 0 0 0 0 -0.4186 -2.6712 2.0995 H 0 0 0 0 0 0 -2.5128 -3.9521 1.7434 H 0 0 0 0 0 0 -3.4170 -4.2568 -0.5529 H 0 0 0 0 0 0 -2.2214 -3.2829 -2.5032 H 0 0 0 0 0 0 -0.1257 -1.9981 -2.1660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 31 1 0 0 0 13 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 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 48 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 29 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 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 26 52 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 28 56 1 0 0 0 29 30 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 38 39 3 0 0 0 M END > ZINC03986668 > 66.716 > 4.73829e-05 > 1 $$$$ ZINC03986765 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -3.6295 4.6893 -0.8768 C 0 0 0 0 0 0 -3.0971 3.4380 -0.4671 O 0 0 0 0 0 0 -1.7670 3.3821 -0.0993 C 0 0 0 0 0 0 -0.8727 4.4767 -0.1984 C 0 0 0 0 0 0 0.4725 4.3349 0.1905 C 0 0 0 0 0 0 0.9381 3.1010 0.6779 C 0 0 0 0 0 0 0.0596 2.0069 0.7807 C 0 0 0 0 0 0 -1.2968 2.1455 0.3976 C 0 0 0 0 0 0 -2.2672 1.1095 0.4560 N 0 0 0 0 0 0 -2.1975 -0.1356 0.9691 C 0 0 0 0 0 0 -1.1910 -0.5684 1.5286 O 0 0 0 0 0 0 -3.4451 -0.8926 0.8107 C 0 0 0 0 0 0 -3.4590 -2.2504 0.6449 C 0 0 0 0 0 0 -4.5783 -3.0974 0.5046 N 0 0 0 0 0 0 -4.3629 -4.4397 0.4986 C 0 0 0 0 0 0 -5.2684 -5.2752 0.4404 O 0 0 0 0 0 0 -2.9496 -4.7757 0.5756 C 0 0 0 0 0 0 -2.4934 -6.0470 0.5830 C 0 0 0 0 0 0 -1.0986 -6.5212 0.6856 C 0 0 0 0 0 0 -0.1301 -5.8280 1.4424 C 0 0 0 0 0 0 1.1980 -6.2839 1.5066 C 0 0 0 0 0 0 1.5867 -7.4568 0.8186 C 0 0 0 0 0 0 0.6195 -8.1592 0.0645 C 0 0 0 0 0 0 -0.7169 -7.6850 -0.0230 C 0 0 0 0 0 0 -1.6861 -8.3363 -0.7553 O 0 0 0 0 0 0 -1.3386 -8.7015 -2.0839 C 0 0 0 0 0 0 0.9946 -9.3131 -0.5740 O 0 0 0 0 0 0 0.8855 -10.4604 0.2513 C 0 0 0 0 0 0 2.8660 -7.9736 0.8471 O 0 0 0 0 0 0 3.8664 -7.2612 1.5590 C 0 0 0 0 0 0 -2.0380 -3.2825 0.5606 S 0 0 0 0 0 0 -5.8806 -2.5854 0.2488 C 0 0 0 0 0 0 -6.8881 -2.6675 1.2359 C 0 0 0 0 0 0 -8.1738 -2.1563 0.9737 C 0 0 0 0 0 0 -8.4581 -1.5668 -0.2733 C 0 0 0 0 0 0 -7.4588 -1.4912 -1.2627 C 0 0 0 0 0 0 -6.1715 -2.0005 -1.0048 C 0 0 0 0 0 0 -4.6250 -0.0914 0.9329 C 0 0 0 0 0 0 -5.5240 0.6334 1.0223 N 0 0 0 0 0 0 -4.6934 4.5761 -1.0854 H 0 0 0 0 0 0 -3.5261 5.4429 -0.0948 H 0 0 0 0 0 0 -3.1511 5.0462 -1.7897 H 0 0 0 0 0 0 -1.1926 5.4368 -0.5724 H 0 0 0 0 0 0 1.1490 5.1738 0.1121 H 0 0 0 0 0 0 1.9715 2.9902 0.9736 H 0 0 0 0 0 0 0.4569 1.0759 1.1536 H 0 0 0 0 0 0 -3.1518 1.4059 0.0653 H 0 0 0 0 0 0 -3.2304 -6.8394 0.5574 H 0 0 0 0 0 0 -0.3979 -4.9455 2.0026 H 0 0 0 0 0 0 1.8973 -5.7182 2.1022 H 0 0 0 0 0 0 -0.6127 -8.0180 -2.5279 H 0 0 0 0 0 0 -0.9397 -9.7152 -2.1195 H 0 0 0 0 0 0 -2.2331 -8.6819 -2.7061 H 0 0 0 0 0 0 -0.1410 -10.6043 0.5917 H 0 0 0 0 0 0 1.1795 -11.3454 -0.3126 H 0 0 0 0 0 0 1.5361 -10.3869 1.1239 H 0 0 0 0 0 0 4.0007 -6.2550 1.1596 H 0 0 0 0 0 0 3.6323 -7.2015 2.6227 H 0 0 0 0 0 0 4.8176 -7.7839 1.4604 H 0 0 0 0 0 0 -6.6811 -3.1241 2.1933 H 0 0 0 0 0 0 -8.9431 -2.2164 1.7298 H 0 0 0 0 0 0 -9.4447 -1.1732 -0.4710 H 0 0 0 0 0 0 -7.6815 -1.0409 -2.2191 H 0 0 0 0 0 0 -5.4131 -1.9430 -1.7724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 31 1 0 0 0 13 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 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 48 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 29 1 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 51 1 0 0 0 26 52 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 28 56 1 0 0 0 29 30 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 38 39 3 0 0 0 M END > ZINC03986765 > 68.2034 > 6.36958e-05 > 1 $$$$ ZINC03986766 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -5.3415 -5.7099 3.4531 C 0 0 0 0 0 0 -4.3454 -6.3756 2.6904 O 0 0 0 0 0 0 -4.6137 -7.6565 2.2453 C 0 0 0 0 0 0 -5.7814 -8.3836 2.5859 C 0 0 0 0 0 0 -5.9821 -9.6840 2.0862 C 0 0 0 0 0 0 -5.0210 -10.2717 1.2448 C 0 0 0 0 0 0 -3.8572 -9.5606 0.9001 C 0 0 0 0 0 0 -3.6522 -8.2515 1.3977 C 0 0 0 0 0 0 -2.5217 -7.4458 1.1053 N 0 0 0 0 0 0 -1.5158 -7.6285 0.2315 C 0 0 0 0 0 0 -1.3325 -8.6602 -0.4092 O 0 0 0 0 0 0 -0.6260 -6.4775 0.1788 C 0 0 0 0 0 0 -0.9801 -5.1779 -0.0413 C 0 0 0 0 0 0 -2.2193 -4.5935 -0.3960 N 0 0 0 0 0 0 -2.2946 -3.2352 -0.3420 C 0 0 0 0 0 0 -3.3331 -2.5980 -0.5329 O 0 0 0 0 0 0 -1.0159 -2.6181 -0.0179 C 0 0 0 0 0 0 -0.8683 -1.2892 0.1733 C 0 0 0 0 0 0 0.3678 -0.5353 0.4626 C 0 0 0 0 0 0 1.6132 -0.9103 -0.0845 C 0 0 0 0 0 0 2.7819 -0.1928 0.2234 C 0 0 0 0 0 0 2.7279 0.9298 1.0818 C 0 0 0 0 0 0 1.4814 1.3158 1.6256 C 0 0 0 0 0 0 0.3038 0.5741 1.3385 C 0 0 0 0 0 0 -0.9298 0.9072 1.8568 O 0 0 0 0 0 0 -0.9832 1.1882 3.2489 C 0 0 0 0 0 0 1.4294 2.4249 2.4304 O 0 0 0 0 0 0 1.2988 3.6331 1.7001 C 0 0 0 0 0 0 3.8294 1.6902 1.4180 O 0 0 0 0 0 0 5.1015 1.2890 0.9323 C 0 0 0 0 0 0 0.1859 -3.8842 0.1074 S 0 0 0 0 0 0 -3.2805 -5.3467 -0.9898 C 0 0 0 0 0 0 -3.0382 -6.1214 -2.1486 C 0 0 0 0 0 0 -4.0716 -6.8883 -2.7199 C 0 0 0 0 0 0 -5.3574 -6.8781 -2.1472 C 0 0 0 0 0 0 -5.6130 -6.0940 -1.0067 C 0 0 0 0 0 0 -4.5811 -5.3277 -0.4323 C 0 0 0 0 0 0 0.7368 -6.8218 0.4319 C 0 0 0 0 0 0 1.8550 -7.0296 0.6547 N 0 0 0 0 0 0 -6.2769 -5.6234 2.8984 H 0 0 0 0 0 0 -5.5265 -6.2201 4.3993 H 0 0 0 0 0 0 -5.0024 -4.7002 3.6846 H 0 0 0 0 0 0 -6.5399 -7.9677 3.2304 H 0 0 0 0 0 0 -6.8748 -10.2327 2.3500 H 0 0 0 0 0 0 -5.1735 -11.2703 0.8612 H 0 0 0 0 0 0 -3.1414 -10.0435 0.2531 H 0 0 0 0 0 0 -2.5475 -6.5602 1.5867 H 0 0 0 0 0 0 -1.7489 -0.6693 0.0627 H 0 0 0 0 0 0 1.6857 -1.7434 -0.7661 H 0 0 0 0 0 0 3.7078 -0.5197 -0.2236 H 0 0 0 0 0 0 -1.9624 0.9042 3.6339 H 0 0 0 0 0 0 -0.2327 0.6341 3.8154 H 0 0 0 0 0 0 -0.8564 2.2541 3.4381 H 0 0 0 0 0 0 0.3920 3.6295 1.0935 H 0 0 0 0 0 0 1.2368 4.4728 2.3919 H 0 0 0 0 0 0 2.1558 3.8000 1.0462 H 0 0 0 0 0 0 5.3601 0.2850 1.2715 H 0 0 0 0 0 0 5.1420 1.3260 -0.1570 H 0 0 0 0 0 0 5.8620 1.9707 1.3129 H 0 0 0 0 0 0 -2.0559 -6.1445 -2.5987 H 0 0 0 0 0 0 -3.8763 -7.4895 -3.5962 H 0 0 0 0 0 0 -6.1484 -7.4702 -2.5844 H 0 0 0 0 0 0 -6.6005 -6.0834 -0.5690 H 0 0 0 0 0 0 -4.7915 -4.7329 0.4452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 31 1 0 0 0 13 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 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 48 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 29 1 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 51 1 0 0 0 26 52 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 28 56 1 0 0 0 29 30 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 38 39 3 0 0 0 M END > ZINC03986766 > 67.6619 > 8.04777e-05 > 1 $$$$ ZINC03986921 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -0.3393 0.8754 0.0113 C 0 0 0 0 0 0 -0.3114 0.9694 1.4293 O 0 0 0 0 0 0 0.8473 0.6019 2.0819 C 0 0 0 0 0 0 2.0847 0.4230 1.4230 C 0 0 0 0 0 0 3.2343 0.0155 2.1306 C 0 0 0 0 0 0 3.1566 -0.1631 3.5262 C 0 0 0 0 0 0 1.9338 0.0298 4.2138 C 0 0 0 0 0 0 0.7854 0.4035 3.4803 C 0 0 0 0 0 0 -0.3974 0.5874 4.1481 O 0 0 0 0 0 0 -1.2801 -0.5167 4.0417 C 0 0 0 0 0 0 1.7827 -0.1455 5.5741 O 0 0 0 0 0 0 2.9266 -0.4740 6.3473 C 0 0 0 0 0 0 4.5188 -0.2298 1.4323 C 0 0 0 0 0 0 4.7338 -0.9994 0.4401 N 0 0 0 0 0 0 3.6983 -1.7697 -0.0841 N 0 0 0 0 0 0 3.3718 -3.0113 0.4769 C 0 0 0 0 0 0 2.2780 -3.5788 -0.1378 C 0 0 0 0 0 0 1.9543 -2.6491 -1.1728 C 0 0 0 0 0 0 2.8355 -1.5396 -1.1507 C 0 0 0 0 0 0 2.7806 -0.4650 -1.9881 N 0 0 0 0 0 0 1.7781 -0.5385 -2.8965 C 0 0 0 0 0 0 1.6168 0.5127 -3.8228 C 0 0 0 0 0 0 0.5860 0.4913 -4.7798 C 0 0 0 0 0 0 -0.3045 -0.5945 -4.8206 C 0 0 0 0 0 0 -0.1583 -1.6516 -3.9041 C 0 0 0 0 0 0 0.8687 -1.6470 -2.9377 C 0 0 0 0 0 0 0.9595 -2.6888 -2.0714 N 0 0 0 0 0 0 1.5561 -4.8415 0.1495 C 0 0 0 0 0 0 1.0676 -5.5479 -0.7298 O 0 0 0 0 0 0 1.4358 -5.1500 1.4459 N 0 0 0 0 0 0 0.7237 -6.3134 1.9556 C 0 0 0 0 0 0 0.6994 -6.3100 3.4904 C 0 0 0 0 0 0 -0.0363 -7.5115 4.0506 C 0 0 0 0 0 0 -1.4263 -7.4454 4.2834 C 0 0 0 0 0 0 -2.1106 -8.5629 4.7996 C 0 0 0 0 0 0 -1.4086 -9.7501 5.0840 C 0 0 0 0 0 0 -0.0215 -9.8198 4.8512 C 0 0 0 0 0 0 0.6640 -8.7029 4.3350 C 0 0 0 0 0 0 4.0972 -3.5501 1.5449 N 0 0 0 0 0 0 0.3102 1.6189 -0.4522 H 0 0 0 0 0 0 -0.0496 -0.1196 -0.3305 H 0 0 0 0 0 0 -1.3534 1.0609 -0.3419 H 0 0 0 0 0 0 2.1727 0.5987 0.3631 H 0 0 0 0 0 0 4.0474 -0.4699 4.0523 H 0 0 0 0 0 0 -2.1749 -0.3255 4.6338 H 0 0 0 0 0 0 -1.5920 -0.6870 3.0107 H 0 0 0 0 0 0 -0.8157 -1.4282 4.4208 H 0 0 0 0 0 0 3.3416 -1.4393 6.0545 H 0 0 0 0 0 0 3.6977 0.2932 6.2659 H 0 0 0 0 0 0 2.6416 -0.5436 7.3971 H 0 0 0 0 0 0 5.3715 0.3073 1.8557 H 0 0 0 0 0 0 2.2997 1.3490 -3.7963 H 0 0 0 0 0 0 0.4817 1.3065 -5.4815 H 0 0 0 0 0 0 -1.0983 -0.6207 -5.5533 H 0 0 0 0 0 0 -0.8440 -2.4857 -3.9388 H 0 0 0 0 0 0 1.8690 -4.5117 2.0980 H 0 0 0 0 0 0 -0.2954 -6.3143 1.5637 H 0 0 0 0 0 0 1.2046 -7.2206 1.5853 H 0 0 0 0 0 0 1.7164 -6.3035 3.8849 H 0 0 0 0 0 0 0.2209 -5.4009 3.8578 H 0 0 0 0 0 0 -1.9742 -6.5399 4.0650 H 0 0 0 0 0 0 -3.1753 -8.5100 4.9758 H 0 0 0 0 0 0 -1.9343 -10.6075 5.4787 H 0 0 0 0 0 0 0.5167 -10.7314 5.0672 H 0 0 0 0 0 0 1.7278 -8.7673 4.1567 H 0 0 0 0 0 0 4.9860 -3.0962 1.7148 H 0 0 0 0 0 0 4.1340 -4.5508 1.6842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 44 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 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 51 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 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 27 2 0 0 0 18 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 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 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 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03986921 > 81.2375 > 8.44662e-05 > 1 $$$$ ZINC03986925 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -1.0623 -3.5603 9.1981 C 0 0 0 0 0 0 -0.5633 -2.3623 8.6219 O 0 0 0 0 0 0 -0.9090 -2.0743 7.3199 C 0 0 0 0 0 0 -0.4118 -0.8721 6.7797 C 0 0 0 0 0 0 -0.7124 -0.4955 5.4568 C 0 0 0 0 0 0 -1.5184 -1.3249 4.6492 C 0 0 0 0 0 0 -2.0247 -2.5272 5.1831 C 0 0 0 0 0 0 -1.7229 -2.9021 6.5072 C 0 0 0 0 0 0 -1.8424 -0.9274 3.2200 C 0 0 0 0 0 0 -0.6485 -0.5424 2.4872 N 0 0 0 0 0 0 -0.6338 -0.1800 1.2008 C 0 0 0 0 0 0 -1.6646 -0.1413 0.5309 O 0 0 0 0 0 0 0.6921 0.1887 0.6512 C 0 0 0 0 0 0 0.9434 1.2461 -0.2745 C 0 0 0 0 0 0 2.3200 1.3166 -0.6021 C 0 0 0 0 0 0 2.8853 2.2182 -1.4554 N 0 0 0 0 0 0 1.9923 3.0679 -2.0162 C 0 0 0 0 0 0 2.4509 4.0252 -2.9447 C 0 0 0 0 0 0 1.5651 4.9280 -3.5604 C 0 0 0 0 0 0 0.1959 4.8825 -3.2485 C 0 0 0 0 0 0 -0.2784 3.9334 -2.3248 C 0 0 0 0 0 0 0.5944 3.0184 -1.7003 C 0 0 0 0 0 0 0.0830 2.1166 -0.8227 N 0 0 0 0 0 0 2.9217 0.2610 0.0851 N 0 0 0 0 0 0 1.9326 -0.3789 0.8396 C 0 0 0 0 0 0 2.2309 -1.4843 1.6412 N 0 0 0 0 0 0 4.2322 -0.2225 0.1154 N 0 0 0 0 0 0 4.8838 -0.4461 -0.9573 C 0 0 0 0 0 0 4.4006 -0.4243 -2.3612 C 0 0 0 0 0 0 5.2146 0.1433 -3.3624 C 0 0 0 0 0 0 4.7590 0.2406 -4.6995 C 0 0 0 0 0 0 3.4699 -0.2394 -5.0209 C 0 0 0 0 0 0 2.6471 -0.8306 -4.0359 C 0 0 0 0 0 0 3.1365 -0.9441 -2.7155 C 0 0 0 0 0 0 1.3966 -1.2711 -4.4150 O 0 0 0 0 0 0 0.4131 -1.4199 -3.3993 C 0 0 0 0 0 0 3.0182 -0.1229 -6.3095 O 0 0 0 0 0 0 2.1672 0.9951 -6.4994 C 0 0 0 0 0 0 5.4939 0.8055 -5.7219 O 0 0 0 0 0 0 6.7901 1.3041 -5.4299 C 0 0 0 0 0 0 -0.7072 -3.6402 10.2254 H 0 0 0 0 0 0 -2.1528 -3.5655 9.2251 H 0 0 0 0 0 0 -0.7089 -4.4397 8.6581 H 0 0 0 0 0 0 0.2055 -0.2310 7.3922 H 0 0 0 0 0 0 -0.3267 0.4369 5.0702 H 0 0 0 0 0 0 -2.6472 -3.1716 4.5791 H 0 0 0 0 0 0 -2.1292 -3.8311 6.8762 H 0 0 0 0 0 0 -2.5459 -0.0930 3.2343 H 0 0 0 0 0 0 -2.3370 -1.7497 2.6996 H 0 0 0 0 0 0 0.2348 -0.5540 2.9746 H 0 0 0 0 0 0 3.5023 4.0621 -3.1887 H 0 0 0 0 0 0 1.9375 5.6528 -4.2699 H 0 0 0 0 0 0 -0.4922 5.5720 -3.7162 H 0 0 0 0 0 0 -1.3322 3.8991 -2.0899 H 0 0 0 0 0 0 1.5769 -2.1095 2.0905 H 0 0 0 0 0 0 3.1947 -1.7934 1.6798 H 0 0 0 0 0 0 5.9448 -0.6894 -0.8578 H 0 0 0 0 0 0 6.1808 0.5293 -3.0766 H 0 0 0 0 0 0 2.5362 -1.4091 -1.9490 H 0 0 0 0 0 0 0.6133 -2.2915 -2.7755 H 0 0 0 0 0 0 0.3472 -0.5321 -2.7677 H 0 0 0 0 0 0 -0.5626 -1.5657 -3.8624 H 0 0 0 0 0 0 1.8802 1.0608 -7.5486 H 0 0 0 0 0 0 1.2549 0.9121 -5.9074 H 0 0 0 0 0 0 2.6725 1.9240 -6.2306 H 0 0 0 0 0 0 7.2342 1.7033 -6.3416 H 0 0 0 0 0 0 6.7502 2.1147 -4.7010 H 0 0 0 0 0 0 7.4475 0.5155 -5.0615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 25 2 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 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 39 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 M END > ZINC03986925 > 72.6715 > 7.81882e-05 > 1 $$$$ ZINC03987553 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 11.3727 0.3439 5.0236 C 0 0 0 0 0 0 11.9206 -0.5384 6.1375 C 0 0 0 0 0 0 13.0802 -0.1053 6.8170 C 0 0 0 0 0 0 13.6358 -0.8759 7.8539 C 0 0 0 0 0 0 13.0315 -2.0882 8.2273 C 0 0 0 0 0 0 11.8749 -2.5299 7.5585 C 0 0 0 0 0 0 11.3100 -1.7718 6.5043 C 0 0 0 0 0 0 10.0667 -2.2822 5.8251 C 0 0 0 0 0 0 9.1293 -1.5289 5.5717 O 0 0 0 0 0 0 10.1316 -3.5788 5.4861 N 0 0 0 0 0 0 9.1577 -4.3825 4.8488 C 0 0 0 0 0 0 7.8949 -3.9942 4.6335 N 0 0 0 0 0 0 7.1555 -4.9625 3.9743 N 0 0 0 0 0 0 7.8746 -6.0602 3.7101 C 0 0 0 0 0 0 9.5402 -6.0004 4.2816 S 0 0 0 0 0 0 7.3040 -7.2251 2.9661 C 0 0 0 0 0 0 7.6421 -7.0819 1.4796 C 0 0 0 0 0 0 8.1339 -8.0377 0.8814 O 0 0 0 0 0 0 7.3780 -5.9015 0.8929 N 0 0 0 0 0 0 7.6391 -5.6178 -0.4093 N 0 0 0 0 0 0 7.6012 -4.3980 -0.8286 C 0 0 0 0 0 0 7.4622 -3.1863 0.0038 C 0 0 0 0 0 0 8.1788 -3.0294 1.2082 C 0 0 0 0 0 0 8.0246 -1.8673 1.9817 C 0 0 0 0 0 0 7.1647 -0.8261 1.5564 C 0 0 0 0 0 0 6.4686 -0.9582 0.3329 C 0 0 0 0 0 0 6.6251 -2.1402 -0.4358 C 0 0 0 0 0 0 5.6586 0.0945 -0.0411 O 0 0 0 0 0 0 4.9080 -0.0167 -1.2403 C 0 0 0 0 0 0 6.9680 0.3354 2.2738 O 0 0 0 0 0 0 7.4885 0.3992 3.5967 C 0 0 0 0 0 0 7.1526 1.6949 4.3117 C 0 0 0 0 0 0 6.5373 2.7694 3.6334 C 0 0 0 0 0 0 6.2477 3.9660 4.3185 C 0 0 0 0 0 0 6.5737 4.0945 5.6828 C 0 0 0 0 0 0 7.1896 3.0256 6.3624 C 0 0 0 0 0 0 7.4785 1.8292 5.6773 C 0 0 0 0 0 0 10.4407 0.8150 5.3376 H 0 0 0 0 0 0 12.0720 1.1378 4.7607 H 0 0 0 0 0 0 11.1796 -0.2348 4.1200 H 0 0 0 0 0 0 13.5519 0.8291 6.5475 H 0 0 0 0 0 0 14.5212 -0.5307 8.3683 H 0 0 0 0 0 0 13.4501 -2.6731 9.0338 H 0 0 0 0 0 0 11.4121 -3.4521 7.8796 H 0 0 0 0 0 0 11.0079 -4.0262 5.6950 H 0 0 0 0 0 0 6.2227 -7.2632 3.0992 H 0 0 0 0 0 0 7.7226 -8.1514 3.3599 H 0 0 0 0 0 0 7.0006 -5.1392 1.4435 H 0 0 0 0 0 0 7.6809 -4.2400 -1.9048 H 0 0 0 0 0 0 8.8558 -3.7982 1.5508 H 0 0 0 0 0 0 8.5774 -1.8021 2.9060 H 0 0 0 0 0 0 6.0987 -2.2667 -1.3691 H 0 0 0 0 0 0 4.2187 -0.8613 -1.2028 H 0 0 0 0 0 0 4.3137 0.8868 -1.3756 H 0 0 0 0 0 0 5.5585 -0.1160 -2.1102 H 0 0 0 0 0 0 8.5757 0.3176 3.5723 H 0 0 0 0 0 0 7.0948 -0.4295 4.1880 H 0 0 0 0 0 0 6.2845 2.6778 2.5865 H 0 0 0 0 0 0 5.7746 4.7842 3.7954 H 0 0 0 0 0 0 6.3505 5.0120 6.2076 H 0 0 0 0 0 0 7.4398 3.1211 7.4090 H 0 0 0 0 0 0 7.9505 1.0078 6.1990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 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 45 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 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 49 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 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03987553 > 19.1118 > 4.89362e-05 > 1 $$$$ ZINC03987778 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -6.4724 2.1445 0.8568 C 0 0 0 0 0 0 -6.2104 0.7998 0.4835 O 0 0 0 0 0 0 -4.9211 0.4554 0.1323 C 0 0 0 0 0 0 -3.8400 1.3684 0.1231 C 0 0 0 0 0 0 -2.5417 0.9464 -0.2267 C 0 0 0 0 0 0 -2.3234 -0.3964 -0.6072 C 0 0 0 0 0 0 -3.3915 -1.3253 -0.6103 C 0 0 0 0 0 0 -4.6820 -0.8890 -0.2355 C 0 0 0 0 0 0 -5.7099 -1.7961 -0.2209 O 0 0 0 0 0 0 -6.5196 -1.7428 -1.3830 C 0 0 0 0 0 0 -3.2546 -2.6506 -0.9692 O 0 0 0 0 0 0 -1.9870 -3.1097 -1.4114 C 0 0 0 0 0 0 -1.4202 1.9417 -0.2283 C 0 0 0 0 0 0 -1.6188 3.0882 -0.6250 O 0 0 0 0 0 0 -0.2624 1.4626 0.2548 N 0 0 0 0 0 0 0.9335 2.1557 0.3972 C 0 0 0 0 0 0 1.1086 3.4210 0.5983 N 0 0 0 0 0 0 2.4779 3.7000 0.7275 C 0 0 0 0 0 0 3.0017 4.9408 0.9179 C 0 0 0 0 0 0 4.4098 5.1579 0.9923 C 0 0 0 0 0 0 5.5497 5.3701 1.0096 N 0 0 0 0 0 0 2.1772 6.1392 1.1001 C 0 0 0 0 0 0 1.1218 6.1909 1.7305 O 0 0 0 0 0 0 2.6914 7.2458 0.5391 N 0 0 0 0 0 0 2.0545 8.5519 0.6009 C 0 0 0 0 0 0 2.7083 9.5022 -0.3448 C 0 0 0 0 0 0 3.0393 9.4316 -1.6702 C 0 0 0 0 0 0 3.6688 10.6659 -1.9927 C 0 0 0 0 0 0 3.6788 11.3962 -0.8383 C 0 0 0 0 0 0 3.0989 10.6984 0.1761 O 0 0 0 0 0 0 3.1944 2.4213 0.5878 C 0 0 0 0 0 0 2.2218 1.4519 0.3885 C 0 0 0 0 0 0 2.5329 0.0914 0.2125 C 0 0 0 0 0 0 3.8955 -0.2779 0.2486 C 0 0 0 0 0 0 4.8980 0.7004 0.4544 C 0 0 0 0 0 0 4.5580 2.0620 0.6263 C 0 0 0 0 0 0 -7.5288 2.2492 1.1031 H 0 0 0 0 0 0 -5.8988 2.4329 1.7387 H 0 0 0 0 0 0 -6.2547 2.8349 0.0407 H 0 0 0 0 0 0 -3.9785 2.4061 0.3898 H 0 0 0 0 0 0 -1.3339 -0.6981 -0.9112 H 0 0 0 0 0 0 -7.0177 -0.7777 -1.4830 H 0 0 0 0 0 0 -5.9288 -1.9253 -2.2817 H 0 0 0 0 0 0 -7.2895 -2.5119 -1.3260 H 0 0 0 0 0 0 -1.6552 -2.5709 -2.3000 H 0 0 0 0 0 0 -1.2343 -3.0183 -0.6275 H 0 0 0 0 0 0 -2.0605 -4.1648 -1.6750 H 0 0 0 0 0 0 -0.2714 0.4907 0.5068 H 0 0 0 0 0 0 3.5655 7.2064 0.0372 H 0 0 0 0 0 0 0.9949 8.4644 0.3531 H 0 0 0 0 0 0 2.1091 8.9316 1.6225 H 0 0 0 0 0 0 2.8467 8.5956 -2.3270 H 0 0 0 0 0 0 4.0643 10.9812 -2.9476 H 0 0 0 0 0 0 4.0404 12.3799 -0.5741 H 0 0 0 0 0 0 1.7630 -0.6481 0.0520 H 0 0 0 0 0 0 4.1773 -1.3133 0.1180 H 0 0 0 0 0 0 5.9373 0.4041 0.4809 H 0 0 0 0 0 0 5.3440 2.7835 0.7841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 41 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 32 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 3 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 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 30 1 0 0 0 26 27 2 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03987778 > 45.3569 > 7.73082e-05 > 1 $$$$ ZINC03987826 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 6.6631 -7.9577 -0.2688 C 0 0 0 0 0 0 5.8532 -6.6788 -0.3211 C 0 0 0 0 0 0 4.4527 -6.7231 -0.1702 C 0 0 0 0 0 0 3.6983 -5.5351 -0.2246 C 0 0 0 0 0 0 4.3342 -4.2901 -0.4192 C 0 0 0 0 0 0 5.7387 -4.2536 -0.5903 C 0 0 0 0 0 0 6.4936 -5.4420 -0.5370 C 0 0 0 0 0 0 3.5087 -3.0369 -0.4827 C 0 0 0 0 0 0 2.3938 -3.0554 -1.0024 O 0 0 0 0 0 0 4.0905 -1.9698 0.0873 N 0 0 0 0 0 0 3.5555 -0.6931 0.1935 C 0 0 0 0 0 0 2.3226 -0.3588 0.3952 N 0 0 0 0 0 0 2.2156 1.0376 0.4848 C 0 0 0 0 0 0 1.0501 1.7162 0.6599 C 0 0 0 0 0 0 1.0074 3.1416 0.6905 C 0 0 0 0 0 0 0.9292 4.2987 0.6704 N 0 0 0 0 0 0 -0.2405 1.0536 0.8680 C 0 0 0 0 0 0 -0.4221 0.0385 1.5390 O 0 0 0 0 0 0 -1.2760 1.6821 0.2837 N 0 0 0 0 0 0 -2.6539 1.2129 0.3750 C 0 0 0 0 0 0 -3.5858 2.0699 -0.4933 C 0 0 0 0 0 0 -5.0271 1.6066 -0.4091 C 0 0 0 0 0 0 -5.4816 0.5523 -1.2268 C 0 0 0 0 0 0 -6.8186 0.1162 -1.1472 C 0 0 0 0 0 0 -7.7219 0.7317 -0.2451 C 0 0 0 0 0 0 -7.2569 1.7843 0.5678 C 0 0 0 0 0 0 -5.9207 2.2213 0.4908 C 0 0 0 0 0 0 -9.0436 0.3705 -0.1016 O 0 0 0 0 0 0 -9.5341 -0.7012 -0.8933 C 0 0 0 0 0 0 3.5721 1.5870 0.3232 C 0 0 0 0 0 0 4.4130 0.4973 0.1479 C 0 0 0 0 0 0 5.8000 0.6332 -0.0419 C 0 0 0 0 0 0 6.3347 1.9403 -0.0442 C 0 0 0 0 0 0 5.4889 3.0610 0.1380 C 0 0 0 0 0 0 4.0969 2.8965 0.3234 C 0 0 0 0 0 0 6.7340 -8.3982 -1.2636 H 0 0 0 0 0 0 7.6726 -7.7668 0.0961 H 0 0 0 0 0 0 6.1976 -8.6854 0.3967 H 0 0 0 0 0 0 3.9487 -7.6667 -0.0170 H 0 0 0 0 0 0 2.6230 -5.5766 -0.1147 H 0 0 0 0 0 0 6.2494 -3.3215 -0.7810 H 0 0 0 0 0 0 7.5651 -5.4024 -0.6714 H 0 0 0 0 0 0 5.0259 -2.1194 0.4201 H 0 0 0 0 0 0 -1.1084 2.5160 -0.2583 H 0 0 0 0 0 0 -2.7044 0.1684 0.0602 H 0 0 0 0 0 0 -2.9762 1.2432 1.4176 H 0 0 0 0 0 0 -3.5306 3.1160 -0.1886 H 0 0 0 0 0 0 -3.2682 2.0349 -1.5364 H 0 0 0 0 0 0 -4.8057 0.0691 -1.9177 H 0 0 0 0 0 0 -7.1260 -0.6944 -1.7894 H 0 0 0 0 0 0 -7.9365 2.2594 1.2599 H 0 0 0 0 0 0 -5.5887 3.0281 1.1280 H 0 0 0 0 0 0 -10.5851 -0.8697 -0.6592 H 0 0 0 0 0 0 -9.4661 -0.4737 -1.9580 H 0 0 0 0 0 0 -8.9976 -1.6281 -0.6858 H 0 0 0 0 0 0 6.4363 -0.2270 -0.1859 H 0 0 0 0 0 0 7.3959 2.0881 -0.1873 H 0 0 0 0 0 0 5.9114 4.0561 0.1347 H 0 0 0 0 0 0 3.4783 3.7690 0.4619 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 31 1 0 0 0 11 12 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 17 1 0 0 0 15 16 3 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 22 1 0 0 0 21 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 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03987826 > 51.14 > 9.52388e-05 > 1 $$$$ ZINC03987827 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.2198 -16.0640 -7.3971 C 0 0 0 0 0 0 0.2872 -14.7508 -6.6453 C 0 0 0 0 0 0 0.6840 -14.7308 -5.2932 C 0 0 0 0 0 0 0.7408 -13.5110 -4.5915 C 0 0 0 0 0 0 0.4127 -12.2980 -5.2344 C 0 0 0 0 0 0 -0.0049 -12.3263 -6.5865 C 0 0 0 0 0 0 -0.0627 -13.5466 -7.2884 C 0 0 0 0 0 0 0.4724 -11.0099 -4.4643 C 0 0 0 0 0 0 0.1667 -10.9849 -3.2734 O 0 0 0 0 0 0 0.9080 -9.9632 -5.1835 N 0 0 0 0 0 0 1.0829 -8.6586 -4.7392 C 0 0 0 0 0 0 1.3782 -8.2491 -3.5471 N 0 0 0 0 0 0 1.4928 -6.8545 -3.5408 C 0 0 0 0 0 0 1.7563 -6.1631 -2.4021 C 0 0 0 0 0 0 2.0223 -6.8110 -1.1560 C 0 0 0 0 0 0 2.2076 -7.3135 -0.1266 N 0 0 0 0 0 0 1.8086 -4.7141 -2.3329 C 0 0 0 0 0 0 2.8117 -4.0496 -2.0865 O 0 0 0 0 0 0 0.6163 -4.1434 -2.5667 N 0 0 0 0 0 0 0.3925 -2.7032 -2.5702 C 0 0 0 0 0 0 -1.0153 -2.3702 -3.0831 C 0 0 0 0 0 0 -1.2664 -0.8757 -3.1214 C 0 0 0 0 0 0 -1.0001 -0.1409 -4.2941 C 0 0 0 0 0 0 -1.2301 1.2477 -4.3243 C 0 0 0 0 0 0 -1.7253 1.9238 -3.1919 C 0 0 0 0 0 0 -1.9901 1.1801 -2.0149 C 0 0 0 0 0 0 -1.7614 -0.2094 -1.9822 C 0 0 0 0 0 0 -1.9193 3.2823 -3.3127 O 0 0 0 0 0 0 -2.4022 3.9928 -2.1822 C 0 0 0 0 0 0 1.2799 -6.3886 -4.9249 C 0 0 0 0 0 0 1.0111 -7.5263 -5.6723 C 0 0 0 0 0 0 0.7464 -7.4807 -7.0531 C 0 0 0 0 0 0 0.7771 -6.2178 -7.6843 C 0 0 0 0 0 0 1.0761 -5.0515 -6.9398 C 0 0 0 0 0 0 1.3366 -5.1255 -5.5523 C 0 0 0 0 0 0 -0.7633 -16.5185 -7.2720 H 0 0 0 0 0 0 0.3971 -15.9146 -8.4625 H 0 0 0 0 0 0 0.9706 -16.7628 -7.0268 H 0 0 0 0 0 0 0.9416 -15.6493 -4.7852 H 0 0 0 0 0 0 1.0390 -13.5039 -3.5517 H 0 0 0 0 0 0 -0.3017 -11.4206 -7.0940 H 0 0 0 0 0 0 -0.3856 -13.5568 -8.3197 H 0 0 0 0 0 0 1.0819 -10.1587 -6.1531 H 0 0 0 0 0 0 -0.1744 -4.7452 -2.7420 H 0 0 0 0 0 0 1.1416 -2.2174 -3.1990 H 0 0 0 0 0 0 0.5310 -2.3151 -1.5594 H 0 0 0 0 0 0 -1.7702 -2.8374 -2.4489 H 0 0 0 0 0 0 -1.1586 -2.7779 -4.0849 H 0 0 0 0 0 0 -0.6170 -0.6342 -5.1755 H 0 0 0 0 0 0 -1.0237 1.8057 -5.2259 H 0 0 0 0 0 0 -2.3689 1.6525 -1.1218 H 0 0 0 0 0 0 -1.9666 -0.7593 -1.0750 H 0 0 0 0 0 0 -3.3887 3.6384 -1.8803 H 0 0 0 0 0 0 -1.7151 3.9144 -1.3386 H 0 0 0 0 0 0 -2.4949 5.0492 -2.4340 H 0 0 0 0 0 0 0.5311 -8.3762 -7.6166 H 0 0 0 0 0 0 0.5828 -6.1408 -8.7450 H 0 0 0 0 0 0 1.1140 -4.0935 -7.4393 H 0 0 0 0 0 0 1.5867 -4.2252 -5.0128 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 31 1 0 0 0 11 12 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 17 1 0 0 0 15 16 3 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 22 1 0 0 0 21 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 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03987827 > 51.0021 > 7.77484e-05 > 1 $$$$ ZINC03987861 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.3639 -0.0112 0.5265 C 0 0 0 0 0 0 -4.8754 -1.3759 0.0609 C 0 0 0 0 0 0 -5.6896 -2.5011 0.3156 C 0 0 0 0 0 0 -5.2844 -3.7863 -0.0877 C 0 0 0 0 0 0 -4.0603 -3.9581 -0.7564 C 0 0 0 0 0 0 -3.2411 -2.8436 -1.0161 C 0 0 0 0 0 0 -3.6303 -1.5454 -0.6070 C 0 0 0 0 0 0 -2.7259 -0.3812 -0.9126 C 0 0 0 0 0 0 -3.1657 0.6404 -1.4388 O 0 0 0 0 0 0 -1.4485 -0.5925 -0.5594 N 0 0 0 0 0 0 -0.3955 0.3020 -0.6912 C 0 0 0 0 0 0 -0.4179 1.5862 -0.5406 N 0 0 0 0 0 0 0.8726 2.1093 -0.7142 C 0 0 0 0 0 0 1.1879 3.4310 -0.6551 C 0 0 0 0 0 0 2.5149 3.8973 -0.8924 C 0 0 0 0 0 0 3.5702 4.3173 -1.1275 N 0 0 0 0 0 0 0.2164 4.4738 -0.3112 C 0 0 0 0 0 0 -0.6801 4.3680 0.5249 O 0 0 0 0 0 0 0.4012 5.6309 -0.9717 N 0 0 0 0 0 0 -0.4342 6.8098 -0.7739 C 0 0 0 0 0 0 -0.0443 7.9304 -1.7481 C 0 0 0 0 0 0 -0.8950 9.1710 -1.5573 C 0 0 0 0 0 0 -2.1500 9.2743 -2.1907 C 0 0 0 0 0 0 -2.9446 10.4234 -2.0112 C 0 0 0 0 0 0 -2.4923 11.4882 -1.1926 C 0 0 0 0 0 0 -1.2367 11.3742 -0.5639 C 0 0 0 0 0 0 -0.4410 10.2262 -0.7410 C 0 0 0 0 0 0 -3.2021 12.6463 -0.9618 O 0 0 0 0 0 0 -4.4792 12.7803 -1.5677 C 0 0 0 0 0 0 1.7663 0.9726 -0.9932 C 0 0 0 0 0 0 0.9685 -0.1623 -0.9705 C 0 0 0 0 0 0 1.4791 -1.4527 -1.1990 C 0 0 0 0 0 0 2.8630 -1.5725 -1.4538 C 0 0 0 0 0 0 3.6898 -0.4233 -1.4757 C 0 0 0 0 0 0 3.1500 0.8631 -1.2457 C 0 0 0 0 0 0 -5.6223 0.6116 -0.3308 H 0 0 0 0 0 0 -6.2497 -0.0951 1.1563 H 0 0 0 0 0 0 -4.5959 0.5036 1.1048 H 0 0 0 0 0 0 -6.6365 -2.3835 0.8230 H 0 0 0 0 0 0 -5.9184 -4.6386 0.1100 H 0 0 0 0 0 0 -3.7558 -4.9437 -1.0780 H 0 0 0 0 0 0 -2.3158 -2.9928 -1.5534 H 0 0 0 0 0 0 -1.2500 -1.5116 -0.2063 H 0 0 0 0 0 0 1.1449 5.7022 -1.6495 H 0 0 0 0 0 0 -1.4831 6.5400 -0.9139 H 0 0 0 0 0 0 -0.3329 7.1543 0.2570 H 0 0 0 0 0 0 1.0057 8.1965 -1.6177 H 0 0 0 0 0 0 -0.1507 7.5890 -2.7788 H 0 0 0 0 0 0 -2.5122 8.4706 -2.8155 H 0 0 0 0 0 0 -3.8991 10.4624 -2.5126 H 0 0 0 0 0 0 -0.8830 12.1792 0.0634 H 0 0 0 0 0 0 0.5165 10.1626 -0.2446 H 0 0 0 0 0 0 -4.4081 12.7593 -2.6559 H 0 0 0 0 0 0 -5.1627 11.9984 -1.2339 H 0 0 0 0 0 0 -4.9126 13.7394 -1.2845 H 0 0 0 0 0 0 0.8396 -2.3225 -1.1858 H 0 0 0 0 0 0 3.2951 -2.5466 -1.6348 H 0 0 0 0 0 0 4.7477 -0.5294 -1.6713 H 0 0 0 0 0 0 3.8053 1.7194 -1.2667 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 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 43 1 0 0 0 11 31 1 0 0 0 11 12 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 17 1 0 0 0 15 16 3 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 22 1 0 0 0 21 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 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03987861 > 57.6134 > 7.02848e-05 > 1 $$$$ ZINC03987862 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.1625 -13.5563 -3.3031 C 0 0 0 0 0 0 0.6773 -13.4740 -4.7439 C 0 0 0 0 0 0 0.6891 -14.6527 -5.5215 C 0 0 0 0 0 0 0.2559 -14.6343 -6.8595 C 0 0 0 0 0 0 -0.2001 -13.4349 -7.4325 C 0 0 0 0 0 0 -0.2169 -12.2542 -6.6668 C 0 0 0 0 0 0 0.2265 -12.2543 -5.3221 C 0 0 0 0 0 0 0.1840 -10.9690 -4.5390 C 0 0 0 0 0 0 -0.3105 -10.9285 -3.4134 O 0 0 0 0 0 0 0.7269 -9.9293 -5.1915 N 0 0 0 0 0 0 0.8501 -8.6278 -4.7237 C 0 0 0 0 0 0 1.0418 -8.2307 -3.5067 N 0 0 0 0 0 0 1.1433 -6.8354 -3.4757 C 0 0 0 0 0 0 1.3029 -6.1559 -2.3109 C 0 0 0 0 0 0 1.4693 -6.8180 -1.0550 C 0 0 0 0 0 0 1.5728 -7.3360 -0.0218 N 0 0 0 0 0 0 1.3356 -4.7075 -2.2198 C 0 0 0 0 0 0 2.3053 -4.0387 -1.8720 O 0 0 0 0 0 0 0.1653 -4.1428 -2.5567 N 0 0 0 0 0 0 -0.0700 -2.7044 -2.5637 C 0 0 0 0 0 0 -1.4234 -2.3754 -3.2087 C 0 0 0 0 0 0 -1.6831 -0.8825 -3.2524 C 0 0 0 0 0 0 -1.3069 -0.1293 -4.3825 C 0 0 0 0 0 0 -1.5454 1.2578 -4.4174 C 0 0 0 0 0 0 -2.1582 1.9140 -3.3318 C 0 0 0 0 0 0 -2.5333 1.1519 -2.1974 C 0 0 0 0 0 0 -2.2962 -0.2362 -2.1602 C 0 0 0 0 0 0 -2.3515 3.2725 -3.4537 O 0 0 0 0 0 0 -2.9527 3.9633 -2.3685 C 0 0 0 0 0 0 1.0453 -6.3552 -4.8680 C 0 0 0 0 0 0 0.8495 -7.4861 -5.6477 C 0 0 0 0 0 0 0.7027 -7.4271 -7.0453 C 0 0 0 0 0 0 0.7778 -6.1571 -7.6583 C 0 0 0 0 0 0 1.0042 -4.9972 -6.8787 C 0 0 0 0 0 0 1.1463 -5.0850 -5.4750 C 0 0 0 0 0 0 0.3284 -13.4187 -2.6138 H 0 0 0 0 0 0 1.6166 -14.5234 -3.0869 H 0 0 0 0 0 0 1.9085 -12.7884 -3.0961 H 0 0 0 0 0 0 1.0301 -15.5841 -5.0923 H 0 0 0 0 0 0 0.2663 -15.5441 -7.4424 H 0 0 0 0 0 0 -0.5460 -13.4245 -8.4562 H 0 0 0 0 0 0 -0.5951 -11.3485 -7.1180 H 0 0 0 0 0 0 1.0299 -10.1283 -6.1285 H 0 0 0 0 0 0 -0.6003 -4.7483 -2.8125 H 0 0 0 0 0 0 0.7328 -2.2042 -3.1093 H 0 0 0 0 0 0 -0.0353 -2.3292 -1.5392 H 0 0 0 0 0 0 -2.2328 -2.8573 -2.6584 H 0 0 0 0 0 0 -1.4634 -2.7704 -4.2250 H 0 0 0 0 0 0 -0.8326 -0.6072 -5.2273 H 0 0 0 0 0 0 -1.2545 1.8300 -5.2862 H 0 0 0 0 0 0 -3.0043 1.6087 -1.3409 H 0 0 0 0 0 0 -2.5867 -0.8004 -1.2856 H 0 0 0 0 0 0 -2.3535 3.8785 -1.4609 H 0 0 0 0 0 0 -3.0294 5.0223 -2.6145 H 0 0 0 0 0 0 -3.9612 3.5967 -2.1725 H 0 0 0 0 0 0 0.5424 -8.3180 -7.6339 H 0 0 0 0 0 0 0.6736 -6.0697 -8.7308 H 0 0 0 0 0 0 1.0775 -4.0336 -7.3632 H 0 0 0 0 0 0 1.3435 -4.1892 -4.9067 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 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 43 1 0 0 0 11 31 1 0 0 0 11 12 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 17 1 0 0 0 15 16 3 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 22 1 0 0 0 21 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 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03987862 > 57.5239 > 8.27941e-05 > 1 $$$$ ZINC03987915 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 1.4578 -0.9807 0.4858 C 0 0 0 0 0 0 0.3507 -0.1103 0.6411 O 0 0 0 0 0 0 0.0293 0.7282 -0.3609 C 0 0 0 0 0 0 0.6503 0.7849 -1.4233 O 0 0 0 0 0 0 -1.1553 1.5816 -0.0515 C 0 0 0 0 0 0 -1.8551 1.4786 1.1744 C 0 0 0 0 0 0 -2.9676 2.3037 1.4350 C 0 0 0 0 0 0 -3.3985 3.2533 0.4850 C 0 0 0 0 0 0 -2.7112 3.3438 -0.7453 C 0 0 0 0 0 0 -1.5990 2.5209 -1.0089 C 0 0 0 0 0 0 -4.5690 4.1109 0.7946 C 0 0 0 0 0 0 -4.6653 5.3785 0.7243 N 0 0 0 0 0 0 -3.5669 6.1522 0.3614 N 0 0 0 0 0 0 -2.6151 6.5420 1.3132 C 0 0 0 0 0 0 -1.5921 7.2688 0.7459 C 0 0 0 0 0 0 -1.9741 7.3715 -0.6267 C 0 0 0 0 0 0 -3.1946 6.6916 -0.8652 C 0 0 0 0 0 0 -3.8232 6.5861 -2.0703 N 0 0 0 0 0 0 -3.1691 7.2151 -3.0766 C 0 0 0 0 0 0 -3.7217 7.1861 -4.3741 C 0 0 0 0 0 0 -3.0821 7.8194 -5.4553 C 0 0 0 0 0 0 -1.8686 8.4961 -5.2476 C 0 0 0 0 0 0 -1.3030 8.5349 -3.9602 C 0 0 0 0 0 0 -1.9300 7.9061 -2.8645 C 0 0 0 0 0 0 -1.3390 7.9729 -1.6435 N 0 0 0 0 0 0 -0.3682 7.8472 1.3508 C 0 0 0 0 0 0 0.1064 8.9260 1.0000 O 0 0 0 0 0 0 0.2156 7.0973 2.2936 N 0 0 0 0 0 0 1.4465 7.4512 2.9851 C 0 0 0 0 0 0 1.8280 6.3674 4.0060 C 0 0 0 0 0 0 3.0781 6.7166 4.7958 C 0 0 0 0 0 0 3.0235 7.0643 6.0964 C 0 0 0 0 0 0 4.2408 7.3815 6.9470 C 0 0 0 0 0 0 5.5504 6.9149 6.2902 C 0 0 0 0 0 0 5.5733 7.2653 4.7976 C 0 0 0 0 0 0 4.4020 6.6065 4.0469 C 0 0 0 0 0 0 -2.7415 6.2013 2.6643 N 0 0 0 0 0 0 1.5817 -1.5888 1.3817 H 0 0 0 0 0 0 1.3100 -1.6496 -0.3631 H 0 0 0 0 0 0 2.3771 -0.4154 0.3272 H 0 0 0 0 0 0 -1.5463 0.7687 1.9285 H 0 0 0 0 0 0 -3.4825 2.2128 2.3808 H 0 0 0 0 0 0 -3.0391 4.0418 -1.5019 H 0 0 0 0 0 0 -1.0864 2.6142 -1.9568 H 0 0 0 0 0 0 -5.4418 3.5581 1.1515 H 0 0 0 0 0 0 -4.6548 6.6678 -4.5382 H 0 0 0 0 0 0 -3.5240 7.7854 -6.4407 H 0 0 0 0 0 0 -1.3703 8.9863 -6.0715 H 0 0 0 0 0 0 -0.3704 9.0569 -3.8031 H 0 0 0 0 0 0 -0.2405 6.2231 2.5128 H 0 0 0 0 0 0 2.2374 7.5876 2.2461 H 0 0 0 0 0 0 1.3136 8.4122 3.4859 H 0 0 0 0 0 0 0.9999 6.2164 4.7000 H 0 0 0 0 0 0 1.9891 5.4112 3.5062 H 0 0 0 0 0 0 2.0672 7.1409 6.5938 H 0 0 0 0 0 0 4.2645 8.4592 7.1133 H 0 0 0 0 0 0 4.1292 6.9126 7.9252 H 0 0 0 0 0 0 6.4044 7.3625 6.8002 H 0 0 0 0 0 0 5.6537 5.8350 6.4068 H 0 0 0 0 0 0 5.5138 8.3488 4.6838 H 0 0 0 0 0 0 6.5204 6.9616 4.3500 H 0 0 0 0 0 0 4.6107 5.5476 3.8902 H 0 0 0 0 0 0 4.3163 7.0562 3.0579 H 0 0 0 0 0 0 -3.6511 5.8474 2.9315 H 0 0 0 0 0 0 -2.2994 6.7532 3.3862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 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 2 0 0 0 11 45 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 37 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 25 2 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 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 24 1 0 0 0 23 49 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 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 31 36 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 M END > ZINC03987915 > 75.9904 > 5.64356e-05 > 1 $$$$ ZINC03987938 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -6.6035 1.9501 0.6301 C 0 0 0 0 0 0 -6.2859 0.6103 0.2837 O 0 0 0 0 0 0 -4.9735 0.3019 -0.0108 C 0 0 0 0 0 0 -3.9206 1.2471 0.0156 C 0 0 0 0 0 0 -2.5969 0.8614 -0.2765 C 0 0 0 0 0 0 -2.3233 -0.4773 -0.6348 C 0 0 0 0 0 0 -3.3622 -1.4380 -0.6727 C 0 0 0 0 0 0 -4.6794 -1.0377 -0.3552 C 0 0 0 0 0 0 -5.6797 -1.9751 -0.3737 O 0 0 0 0 0 0 -6.4405 -1.9576 -1.5694 C 0 0 0 0 0 0 -3.1711 -2.7616 -1.0128 O 0 0 0 0 0 0 -1.8744 -3.1845 -1.4040 C 0 0 0 0 0 0 -1.5063 1.8898 -0.2412 C 0 0 0 0 0 0 -1.7224 3.0265 -0.6561 O 0 0 0 0 0 0 -0.3567 1.4490 0.2954 N 0 0 0 0 0 0 0.8142 2.1743 0.4813 C 0 0 0 0 0 0 0.9546 3.4514 0.6288 N 0 0 0 0 0 0 2.3077 3.7636 0.8315 C 0 0 0 0 0 0 2.7971 5.0220 0.9935 C 0 0 0 0 0 0 4.1925 5.2731 1.1532 C 0 0 0 0 0 0 5.3229 5.5164 1.2436 N 0 0 0 0 0 0 1.9439 6.2112 1.0626 C 0 0 0 0 0 0 0.8579 6.2803 1.6369 O 0 0 0 0 0 0 2.4710 7.2914 0.4636 N 0 0 0 0 0 0 1.8218 8.5924 0.4258 C 0 0 0 0 0 0 2.7328 9.6522 -0.1676 C 0 0 0 0 0 0 4.0732 9.7670 0.2638 C 0 0 0 0 0 0 4.9150 10.7497 -0.2925 C 0 0 0 0 0 0 4.4213 11.6239 -1.2797 C 0 0 0 0 0 0 3.0844 11.5170 -1.7086 C 0 0 0 0 0 0 2.2416 10.5345 -1.1529 C 0 0 0 0 0 0 3.0535 2.4949 0.8020 C 0 0 0 0 0 0 2.1127 1.4974 0.5899 C 0 0 0 0 0 0 2.4582 0.1366 0.5027 C 0 0 0 0 0 0 3.8220 -0.2022 0.6438 C 0 0 0 0 0 0 4.7920 0.8054 0.8632 C 0 0 0 0 0 0 4.4180 2.1665 0.9446 C 0 0 0 0 0 0 -7.6721 2.0252 0.8309 H 0 0 0 0 0 0 -6.0765 2.2649 1.5318 H 0 0 0 0 0 0 -6.3724 2.6384 -0.1841 H 0 0 0 0 0 0 -4.1009 2.2824 0.2662 H 0 0 0 0 0 0 -1.3134 -0.7515 -0.8950 H 0 0 0 0 0 0 -6.9617 -1.0086 -1.7012 H 0 0 0 0 0 0 -5.8070 -2.1317 -2.4404 H 0 0 0 0 0 0 -7.1895 -2.7484 -1.5361 H 0 0 0 0 0 0 -1.9059 -4.2430 -1.6621 H 0 0 0 0 0 0 -1.5260 -2.6415 -2.2837 H 0 0 0 0 0 0 -1.1547 -3.0649 -0.5933 H 0 0 0 0 0 0 -0.3520 0.4808 0.5612 H 0 0 0 0 0 0 3.3548 7.2266 -0.0183 H 0 0 0 0 0 0 0.8983 8.5153 -0.1512 H 0 0 0 0 0 0 1.5406 8.8986 1.4353 H 0 0 0 0 0 0 4.4613 9.1082 1.0280 H 0 0 0 0 0 0 5.9394 10.8346 0.0408 H 0 0 0 0 0 0 5.0670 12.3784 -1.7054 H 0 0 0 0 0 0 2.7046 12.1896 -2.4641 H 0 0 0 0 0 0 1.2172 10.4613 -1.4893 H 0 0 0 0 0 0 1.7135 -0.6258 0.3315 H 0 0 0 0 0 0 4.1296 -1.2368 0.5837 H 0 0 0 0 0 0 5.8325 0.5322 0.9703 H 0 0 0 0 0 0 5.1791 2.9114 1.1150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 42 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 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 46 1 0 0 0 12 47 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 49 1 0 0 0 16 33 1 0 0 0 16 17 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 22 1 0 0 0 20 21 3 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 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 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 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03987938 > 52.2394 > 0.00010997 > 1 $$$$ ZINC03987940 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -7.3230 0.1708 -1.2933 C 0 0 0 0 0 0 -7.0050 -1.1885 -1.0346 O 0 0 0 0 0 0 -5.7362 -1.4903 -0.5840 C 0 0 0 0 0 0 -4.6859 -0.5446 -0.5114 C 0 0 0 0 0 0 -3.4086 -0.9173 -0.0455 C 0 0 0 0 0 0 -3.1860 -2.2431 0.3888 C 0 0 0 0 0 0 -4.2222 -3.2050 0.3239 C 0 0 0 0 0 0 -5.4859 -2.8217 -0.1778 C 0 0 0 0 0 0 -6.4872 -3.7569 -0.2311 O 0 0 0 0 0 0 -6.6966 -4.2847 -1.5296 C 0 0 0 0 0 0 -4.0699 -4.5196 0.7134 O 0 0 0 0 0 0 -2.9016 -4.8811 1.4338 C 0 0 0 0 0 0 -2.3174 0.1104 0.0202 C 0 0 0 0 0 0 -2.5877 1.2830 0.2730 O 0 0 0 0 0 0 -1.1032 -0.3579 -0.3101 N 0 0 0 0 0 0 0.0843 0.3619 -0.3430 C 0 0 0 0 0 0 0.4307 1.3642 0.3988 N 0 0 0 0 0 0 1.7388 1.7516 0.0835 C 0 0 0 0 0 0 2.3439 2.7882 0.7165 C 0 0 0 0 0 0 1.6861 3.5496 1.7310 C 0 0 0 0 0 0 1.1914 4.2315 2.5283 N 0 0 0 0 0 0 3.7178 3.1815 0.4562 C 0 0 0 0 0 0 4.6928 2.4423 0.5840 O 0 0 0 0 0 0 3.8348 4.4585 0.0537 N 0 0 0 0 0 0 5.0174 5.0309 -0.5842 C 0 0 0 0 0 0 5.5079 4.2316 -1.7837 C 0 0 0 0 0 0 6.7494 3.5629 -1.7410 C 0 0 0 0 0 0 7.1823 2.8029 -2.8451 C 0 0 0 0 0 0 6.3767 2.7089 -3.9964 C 0 0 0 0 0 0 5.1365 3.3740 -4.0430 C 0 0 0 0 0 0 4.7027 4.1332 -2.9388 C 0 0 0 0 0 0 2.2149 0.8654 -0.9984 C 0 0 0 0 0 0 1.1728 -0.0148 -1.2535 C 0 0 0 0 0 0 1.2461 -1.0130 -2.2422 C 0 0 0 0 0 0 2.4372 -1.1025 -2.9956 C 0 0 0 0 0 0 3.5042 -0.2039 -2.7561 C 0 0 0 0 0 0 3.4023 0.7919 -1.7586 C 0 0 0 0 0 0 -6.7397 0.5647 -2.1264 H 0 0 0 0 0 0 -8.3760 0.2478 -1.5639 H 0 0 0 0 0 0 -7.1633 0.7940 -0.4121 H 0 0 0 0 0 0 -4.8351 0.4819 -0.8125 H 0 0 0 0 0 0 -2.2171 -2.5088 0.7814 H 0 0 0 0 0 0 -7.0297 -3.5174 -2.2291 H 0 0 0 0 0 0 -5.7853 -4.7406 -1.9191 H 0 0 0 0 0 0 -7.4658 -5.0557 -1.4889 H 0 0 0 0 0 0 -2.0106 -4.8077 0.8094 H 0 0 0 0 0 0 -2.7734 -4.2643 2.3245 H 0 0 0 0 0 0 -2.9890 -5.9170 1.7611 H 0 0 0 0 0 0 -1.0853 -1.3054 -0.6432 H 0 0 0 0 0 0 3.0018 5.0268 0.0315 H 0 0 0 0 0 0 4.7915 6.0478 -0.9064 H 0 0 0 0 0 0 5.8128 5.1107 0.1588 H 0 0 0 0 0 0 7.3646 3.6139 -0.8540 H 0 0 0 0 0 0 8.1308 2.2872 -2.8049 H 0 0 0 0 0 0 6.7097 2.1248 -4.8421 H 0 0 0 0 0 0 4.5165 3.2993 -4.9247 H 0 0 0 0 0 0 3.7468 4.6346 -2.9784 H 0 0 0 0 0 0 0.4207 -1.6825 -2.4316 H 0 0 0 0 0 0 2.5335 -1.8543 -3.7660 H 0 0 0 0 0 0 4.4092 -0.2728 -3.3433 H 0 0 0 0 0 0 4.2297 1.4687 -1.6114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 42 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 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 46 1 0 0 0 12 47 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 49 1 0 0 0 16 33 1 0 0 0 16 17 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 22 1 0 0 0 20 21 3 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 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 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 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03987940 > 48.4002 > 0.000107556 > 1 $$$$ ZINC03987972 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -5.2905 -0.5827 2.5641 C 0 0 0 0 0 0 -5.3200 0.7733 2.1472 O 0 0 0 0 0 0 -4.2389 1.2573 1.4396 C 0 0 0 0 0 0 -3.0065 0.5709 1.3249 C 0 0 0 0 0 0 -1.9450 1.1121 0.5713 C 0 0 0 0 0 0 -2.1029 2.3699 -0.0424 C 0 0 0 0 0 0 -3.3226 3.0812 0.0655 C 0 0 0 0 0 0 -4.3802 2.5152 0.8113 C 0 0 0 0 0 0 -5.5658 3.1961 0.9084 O 0 0 0 0 0 0 -5.6714 3.9662 2.0946 C 0 0 0 0 0 0 -6.9857 4.7530 2.0730 C 0 0 0 0 0 0 -8.0577 3.8907 2.4322 O 0 0 0 0 0 0 -9.3337 4.4085 2.4584 C 0 0 0 0 0 0 -9.6563 5.7589 2.1711 C 0 0 0 0 0 0 -10.9936 6.1993 2.2257 C 0 0 0 0 0 0 -12.0216 5.3004 2.5666 C 0 0 0 0 0 0 -11.7101 3.9583 2.8529 C 0 0 0 0 0 0 -10.3730 3.5194 2.7980 C 0 0 0 0 0 0 -3.5442 4.3180 -0.5061 O 0 0 0 0 0 0 -2.5495 4.8474 -1.3688 C 0 0 0 0 0 0 -0.6432 0.4272 0.4792 C 0 0 0 0 0 0 -0.3180 -0.8132 0.0157 C 0 0 0 0 0 0 -1.2811 -1.7137 -0.6297 C 0 0 0 0 0 0 -2.5289 -1.4753 -0.8611 N 0 0 0 0 0 0 -0.7289 -2.9333 -1.0231 N 0 0 0 0 0 0 0.6053 -3.2690 -0.8393 C 0 0 0 0 0 0 1.4890 -2.5008 -0.2877 N 0 0 0 0 0 0 1.1034 -1.2344 0.1675 C 0 0 0 0 0 0 1.9523 -0.5067 0.6832 O 0 0 0 0 0 0 0.8514 -4.9218 -1.4970 S 0 0 0 0 0 0 -0.8711 -4.9356 -1.9297 C 0 0 0 0 0 0 -1.4971 -3.8580 -1.6157 N 0 0 0 0 0 0 -1.5778 -6.0546 -2.5904 C 0 0 0 0 0 0 -0.8713 -7.2216 -2.9434 C 0 0 0 0 0 0 -1.5806 -8.2622 -3.5696 C 0 0 0 0 0 0 -2.9554 -8.0937 -3.8145 C 0 0 0 0 0 0 -3.6317 -6.9783 -3.4773 N 0 0 0 0 0 0 -2.9577 -5.9764 -2.8772 C 0 0 0 0 0 0 -5.1041 -1.2553 1.7253 H 0 0 0 0 0 0 -4.5348 -0.7449 3.3334 H 0 0 0 0 0 0 -6.2575 -0.8476 2.9911 H 0 0 0 0 0 0 -2.8546 -0.3868 1.7964 H 0 0 0 0 0 0 -1.2693 2.7718 -0.5962 H 0 0 0 0 0 0 -5.6147 3.3382 2.9850 H 0 0 0 0 0 0 -4.8355 4.6664 2.1365 H 0 0 0 0 0 0 -6.9238 5.5640 2.8000 H 0 0 0 0 0 0 -7.1402 5.1931 1.0866 H 0 0 0 0 0 0 -8.8963 6.4769 1.9050 H 0 0 0 0 0 0 -11.2303 7.2297 2.0041 H 0 0 0 0 0 0 -13.0469 5.6390 2.6072 H 0 0 0 0 0 0 -12.4947 3.2632 3.1136 H 0 0 0 0 0 0 -10.1366 2.4882 3.0164 H 0 0 0 0 0 0 -1.6245 5.0547 -0.8295 H 0 0 0 0 0 0 -2.3416 4.1724 -2.2003 H 0 0 0 0 0 0 -2.9033 5.7885 -1.7893 H 0 0 0 0 0 0 0.1383 1.0219 0.9296 H 0 0 0 0 0 0 -2.9394 -2.2721 -1.3297 H 0 0 0 0 0 0 0.1849 -7.3360 -2.7488 H 0 0 0 0 0 0 -1.0838 -9.1766 -3.8595 H 0 0 0 0 0 0 -3.5265 -8.8752 -4.2936 H 0 0 0 0 0 0 -3.5467 -5.1055 -2.6280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 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 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 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 24 57 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 M END > ZINC03987972 > 38.0144 > 9.1561e-05 > 1 $$$$ ZINC03988058 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 3.7793 -3.3395 2.9014 C 0 0 0 0 0 0 3.3478 -2.1006 3.6930 C 0 0 0 0 0 0 3.1016 -0.9068 2.7908 C 0 0 0 0 0 0 1.7890 -0.5882 2.3805 C 0 0 0 0 0 0 1.5602 0.5248 1.5470 C 0 0 0 0 0 0 2.6472 1.3175 1.1311 C 0 0 0 0 0 0 3.9608 0.9999 1.5266 C 0 0 0 0 0 0 4.1869 -0.1150 2.3579 C 0 0 0 0 0 0 2.3401 2.7798 0.1447 S 0 0 0 0 0 0 3.6173 3.3088 -0.3560 O 0 0 0 0 0 0 1.2186 2.5026 -0.7629 O 0 0 0 0 0 0 1.7584 3.8799 1.3200 N 0 0 2 0 0 0 2.6702 4.3747 2.3454 C 0 0 1 0 0 0 3.6363 3.8719 2.2739 H 0 0 0 0 0 0 2.8437 5.9103 2.2275 C 0 0 0 0 0 0 2.1107 6.5588 3.4274 C 0 0 0 0 0 0 1.7777 5.3949 4.3199 C 0 0 0 0 0 0 2.0900 4.1841 3.7179 C 0 0 0 0 0 0 1.8504 2.9614 4.3683 C 0 0 0 0 0 0 1.2827 2.9812 5.6618 C 0 0 0 0 0 0 0.9653 4.2215 6.2728 C 0 0 0 0 0 0 1.2133 5.4421 5.6062 C 0 0 0 0 0 0 1.0166 1.8070 6.2646 N 0 0 0 0 0 0 1.1723 1.2853 7.4984 C 0 0 0 0 0 0 0.8474 -0.0733 7.7751 C 0 0 0 0 0 0 1.0981 -0.5441 9.0844 C 0 0 0 0 0 0 1.6101 0.3295 10.0580 C 0 0 0 0 0 0 1.8692 1.6564 9.6866 C 0 0 0 0 0 0 1.6574 2.1198 8.4424 N 0 0 0 0 0 0 0.2997 -1.0169 6.7313 C 0 0 0 0 0 0 0.5910 -0.8950 5.5411 O 0 0 0 0 0 0 -0.5630 -1.9431 7.1604 N 0 0 0 0 0 0 -1.2093 -2.9201 6.3008 C 0 0 0 0 0 0 -2.0491 -3.8758 7.0874 C 0 0 0 0 0 0 -2.8322 -4.9394 6.7341 C 0 0 0 0 0 0 -3.3825 -5.4546 7.9406 C 0 0 0 0 0 0 -2.8951 -4.6674 8.9447 C 0 0 0 0 0 0 -2.0799 -3.7002 8.4426 O 0 0 0 0 0 0 3.0150 -3.6288 2.1795 H 0 0 0 0 0 0 4.7036 -3.1553 2.3532 H 0 0 0 0 0 0 3.9489 -4.1868 3.5658 H 0 0 0 0 0 0 4.1102 -1.8409 4.4286 H 0 0 0 0 0 0 2.4432 -2.3226 4.2601 H 0 0 0 0 0 0 0.9550 -1.1906 2.7124 H 0 0 0 0 0 0 0.5591 0.7821 1.2330 H 0 0 0 0 0 0 4.7845 1.6178 1.1993 H 0 0 0 0 0 0 5.1940 -0.3581 2.6657 H 0 0 0 0 0 0 0.8627 3.5773 1.6956 H 0 0 0 0 0 0 3.9068 6.1385 2.3130 H 0 0 0 0 0 0 2.5187 6.3123 1.2669 H 0 0 0 0 0 0 2.7323 7.2911 3.9435 H 0 0 0 0 0 0 1.1881 7.0447 3.1086 H 0 0 0 0 0 0 2.1046 2.0281 3.8889 H 0 0 0 0 0 0 0.5272 4.2370 7.2603 H 0 0 0 0 0 0 0.9699 6.3838 6.0755 H 0 0 0 0 0 0 0.8716 1.0519 5.6016 H 0 0 0 0 0 0 0.9021 -1.5721 9.3518 H 0 0 0 0 0 0 1.8045 -0.0059 11.0657 H 0 0 0 0 0 0 2.2622 2.3621 10.4035 H 0 0 0 0 0 0 -0.8253 -1.9766 8.1335 H 0 0 0 0 0 0 -1.8288 -2.4004 5.5682 H 0 0 0 0 0 0 -0.4512 -3.4709 5.7415 H 0 0 0 0 0 0 -2.9906 -5.3026 5.7288 H 0 0 0 0 0 0 -4.0515 -6.2948 8.0597 H 0 0 0 0 0 0 -3.0214 -4.6570 10.0182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 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 48 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 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 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 53 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 M END > ZINC03988058 > 13_S_12_18_15_14 > -52.0497 > 4.79295e-05 > 1 > 12_S_9_13_48 > 13_S_12_18_15_14 $$$$ ZINC03990180 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.1944 3.1794 -0.0349 C 0 0 0 0 0 0 -2.9551 4.0586 0.0021 C 0 0 0 0 0 0 -1.8113 3.6858 0.9725 C 0 0 2 0 0 0 -0.4376 4.2923 0.5524 C 0 0 2 0 0 0 0.1251 4.4762 1.4688 H 0 0 0 0 0 0 -0.6291 5.6424 -0.1137 C 0 0 0 0 0 0 -1.8043 5.9727 -0.6942 C 0 0 0 0 0 0 -2.9078 5.1071 -0.7255 N 0 0 0 0 0 0 -2.0707 7.5367 -1.4848 S 0 0 0 0 0 0 -3.7563 7.4216 -2.1666 C 0 0 0 0 0 0 -4.2001 8.6743 -2.9305 C 0 0 0 0 0 0 -3.4444 9.6415 -3.0357 O 0 0 0 0 0 0 -5.5703 8.6553 -3.5258 C 0 0 0 0 0 0 -6.4357 7.5418 -3.3989 C 0 0 0 0 0 0 -7.7221 7.5620 -3.9745 C 0 0 0 0 0 0 -8.1727 8.6975 -4.6909 C 0 0 0 0 0 0 -7.3106 9.8031 -4.8158 C 0 0 0 0 0 0 -6.0250 9.7855 -4.2415 C 0 0 0 0 0 0 -9.4115 8.8017 -5.2839 O 0 0 0 0 0 0 -10.3045 7.7037 -5.1700 C 0 0 0 0 0 0 0.4753 6.5459 -0.0607 C 0 0 0 0 0 0 1.3944 7.2445 0.0294 N 0 0 0 0 0 0 0.4047 3.4125 -0.3208 C 0 0 0 0 0 0 1.6261 2.8192 -0.1632 C 0 0 0 0 0 0 1.8727 2.0880 -1.3578 C 0 0 0 0 0 0 0.7847 2.2913 -2.1574 C 0 0 0 0 0 0 -0.1220 3.0935 -1.5373 O 0 0 0 0 0 0 -1.7620 2.1986 1.3923 C 0 0 0 0 0 0 -1.8679 1.9249 2.5861 O 0 0 0 0 0 0 -1.6170 1.2818 0.4177 N 0 0 0 0 0 0 -1.5849 -0.1359 0.4696 C 0 0 0 0 0 0 -1.5694 -0.8930 1.6657 C 0 0 0 0 0 0 -1.5282 -2.2981 1.6125 C 0 0 0 0 0 0 -1.5000 -2.9547 0.3697 C 0 0 0 0 0 0 -1.5122 -2.2072 -0.8228 C 0 0 0 0 0 0 -1.5541 -0.7910 -0.7828 C 0 0 0 0 0 0 -1.5724 0.0100 -1.9084 O 0 0 0 0 0 0 -1.5220 -0.6181 -3.1808 C 0 0 0 0 0 0 -4.4883 2.8778 0.9710 H 0 0 0 0 0 0 -5.0326 3.7182 -0.4776 H 0 0 0 0 0 0 -4.0141 2.2873 -0.6349 H 0 0 0 0 0 0 -2.0818 4.2161 1.8872 H 0 0 0 0 0 0 -3.8011 6.5648 -2.8381 H 0 0 0 0 0 0 -4.4521 7.2423 -1.3477 H 0 0 0 0 0 0 -6.1362 6.6541 -2.8621 H 0 0 0 0 0 0 -8.3467 6.6906 -3.8520 H 0 0 0 0 0 0 -7.6412 10.6762 -5.3596 H 0 0 0 0 0 0 -5.3862 10.6510 -4.3549 H 0 0 0 0 0 0 -11.2344 7.9418 -5.6862 H 0 0 0 0 0 0 -9.8923 6.8053 -5.6315 H 0 0 0 0 0 0 -10.5500 7.4960 -4.1277 H 0 0 0 0 0 0 2.2642 2.8979 0.7058 H 0 0 0 0 0 0 2.7385 1.4892 -1.6020 H 0 0 0 0 0 0 0.5050 1.9538 -3.1452 H 0 0 0 0 0 0 -1.4919 1.6449 -0.5190 H 0 0 0 0 0 0 -1.5824 -0.4241 2.6373 H 0 0 0 0 0 0 -1.5159 -2.8704 2.5290 H 0 0 0 0 0 0 -1.4677 -4.0340 0.3309 H 0 0 0 0 0 0 -1.4894 -2.7473 -1.7563 H 0 0 0 0 0 0 -0.6059 -1.1977 -3.3031 H 0 0 0 0 0 0 -2.3853 -1.2653 -3.3410 H 0 0 0 0 0 0 -1.5343 0.1453 -3.9586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 21 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 10 11 1 0 0 0 10 43 1 0 0 0 10 44 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 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 3 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC03990180 > 4_R_23_6_3_5 > 29.2108 > 7.83847e-05 > 1 > 3_S_28_2_4_42 > 4_R_23_6_3_5 $$$$ ZINC03990180 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.9971 2.9748 -0.6828 C 0 0 0 0 0 0 -2.7318 3.8130 -0.5482 C 0 0 0 0 0 0 -1.6227 3.4298 0.1427 C 0 0 0 0 0 0 -0.4236 4.3683 0.2884 C 0 0 2 0 0 0 -0.5422 4.8031 1.2824 H 0 0 0 0 0 0 -0.4336 5.5234 -0.7365 C 0 0 1 0 0 0 -1.8165 5.8464 -1.2868 C 0 0 0 0 0 0 -2.8103 5.0555 -1.1869 N 0 0 0 0 0 0 -2.0132 7.3999 -2.1734 S 0 0 0 0 0 0 -3.7805 7.3722 -2.6129 C 0 0 0 0 0 0 -4.2165 8.5643 -3.4698 C 0 0 0 0 0 0 -3.3874 9.3931 -3.8478 O 0 0 0 0 0 0 -5.6657 8.6557 -3.8199 C 0 0 0 0 0 0 -6.6073 7.6817 -3.4078 C 0 0 0 0 0 0 -7.9668 7.8028 -3.7592 C 0 0 0 0 0 0 -8.4157 8.9011 -4.5324 C 0 0 0 0 0 0 -7.4775 9.8669 -4.9422 C 0 0 0 0 0 0 -6.1187 9.7486 -4.5922 C 0 0 0 0 0 0 -9.7230 9.0968 -4.9197 O 0 0 0 0 0 0 -10.6939 8.1452 -4.5100 C 0 0 0 0 0 0 0.2229 6.7177 -0.1797 C 0 0 0 0 0 0 0.7422 7.6531 0.2632 N 0 0 0 0 0 0 0.8866 3.6420 0.2550 C 0 0 0 0 0 0 1.9178 3.5126 1.1426 C 0 0 0 0 0 0 2.8836 2.6792 0.5138 C 0 0 0 0 0 0 2.3710 2.3646 -0.7124 C 0 0 0 0 0 0 1.1545 2.9483 -0.8876 O 0 0 0 0 0 0 -1.5697 2.1443 0.8375 C 0 0 0 0 0 0 -1.4755 2.0366 2.0585 O 0 0 0 0 0 0 -1.6020 1.1118 -0.0217 N 0 0 0 0 0 0 -1.5991 -0.2869 0.2131 C 0 0 0 0 0 0 -1.3141 -0.8847 1.4641 C 0 0 0 0 0 0 -1.3261 -2.2850 1.5969 C 0 0 0 0 0 0 -1.6171 -3.0947 0.4847 C 0 0 0 0 0 0 -1.8935 -2.5055 -0.7634 C 0 0 0 0 0 0 -1.8843 -1.0957 -0.9102 C 0 0 0 0 0 0 -2.1421 -0.4432 -2.1006 O 0 0 0 0 0 0 -2.4414 -1.2290 -3.2452 C 0 0 0 0 0 0 -4.3174 2.5863 0.2850 H 0 0 0 0 0 0 -4.8223 3.5658 -1.0823 H 0 0 0 0 0 0 -3.8365 2.1342 -1.3585 H 0 0 0 0 0 0 0.1641 5.2301 -1.5994 H 0 0 0 0 0 0 -3.9931 6.4541 -3.1600 H 0 0 0 0 0 0 -4.3664 7.3562 -1.6942 H 0 0 0 0 0 0 -6.3130 6.8262 -2.8183 H 0 0 0 0 0 0 -8.6483 7.0368 -3.4223 H 0 0 0 0 0 0 -7.8062 10.7099 -5.5327 H 0 0 0 0 0 0 -5.4228 10.5080 -4.9222 H 0 0 0 0 0 0 -11.6715 8.4435 -4.8887 H 0 0 0 0 0 0 -10.4743 7.1544 -4.9097 H 0 0 0 0 0 0 -10.7645 8.0903 -3.4229 H 0 0 0 0 0 0 1.9679 3.9569 2.1268 H 0 0 0 0 0 0 3.8330 2.3491 0.9104 H 0 0 0 0 0 0 2.7227 1.7672 -1.5416 H 0 0 0 0 0 0 -1.6901 1.3536 -0.9971 H 0 0 0 0 0 0 -1.0769 -0.2934 2.3352 H 0 0 0 0 0 0 -1.1090 -2.7357 2.5547 H 0 0 0 0 0 0 -1.6255 -4.1701 0.5887 H 0 0 0 0 0 0 -2.1088 -3.1602 -1.5933 H 0 0 0 0 0 0 -1.6101 -1.8850 -3.5072 H 0 0 0 0 0 0 -3.3413 -1.8268 -3.0944 H 0 0 0 0 0 0 -2.6222 -0.5717 -4.0957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 8 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 4 6 1 0 0 0 4 23 1 0 0 0 6 21 1 0 0 0 6 42 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 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 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 3 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC03990180 > 4_S_23_3_6_5 > 6_R_7_21_4_42 > 19.3345 > 0.000106608 > 1 > 4_S_23_3_6_5 > 6_R_7_21_4_42 $$$$ ZINC03990180 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.9726 2.8237 -3.1812 C 0 0 0 0 0 0 -3.0514 3.4690 -2.4454 C 0 0 0 0 0 0 -1.9467 2.7139 -1.6933 C 0 0 1 0 0 0 -0.9360 3.6669 -1.0051 C 0 0 2 0 0 0 -1.3322 3.9227 -0.0194 H 0 0 0 0 0 0 -0.7744 4.9954 -1.7641 C 0 0 1 0 0 0 -2.1269 5.5856 -2.1436 C 0 0 0 0 0 0 -3.1259 4.8621 -2.4528 N 0 0 0 0 0 0 -2.2955 7.3777 -2.2056 S 0 0 0 0 0 0 -4.0560 7.5837 -2.6246 C 0 0 0 0 0 0 -4.4749 9.0450 -2.8100 C 0 0 0 0 0 0 -3.6373 9.9453 -2.7367 O 0 0 0 0 0 0 -5.9187 9.3080 -3.0882 C 0 0 0 0 0 0 -6.8719 8.2661 -3.1921 C 0 0 0 0 0 0 -8.2260 8.5546 -3.4560 C 0 0 0 0 0 0 -8.6578 9.8929 -3.6230 C 0 0 0 0 0 0 -7.7082 10.9268 -3.5206 C 0 0 0 0 0 0 -6.3548 10.6413 -3.2565 C 0 0 0 0 0 0 -9.9588 10.2636 -3.8828 O 0 0 0 0 0 0 -10.9408 9.2425 -3.9786 C 0 0 0 0 0 0 0.0473 5.9420 -0.9887 C 0 0 0 0 0 0 0.6976 6.6797 -0.3767 N 0 0 0 0 0 0 0.3906 2.9977 -0.8143 C 0 0 0 0 0 0 1.1091 2.6311 0.2891 C 0 0 0 0 0 0 2.2916 2.0054 -0.1931 C 0 0 0 0 0 0 2.2075 2.0380 -1.5558 C 0 0 0 0 0 0 1.0519 2.6384 -1.9502 O 0 0 0 0 0 0 -2.4263 1.6636 -0.6745 C 0 0 0 0 0 0 -3.3355 1.9413 0.1052 O 0 0 0 0 0 0 -1.7810 0.4865 -0.7030 N 0 0 0 0 0 0 -1.9246 -0.6474 0.1348 C 0 0 0 0 0 0 -3.0872 -0.9277 0.8906 C 0 0 0 0 0 0 -3.1474 -2.0846 1.6888 C 0 0 0 0 0 0 -2.0537 -2.9681 1.7300 C 0 0 0 0 0 0 -0.8993 -2.6985 0.9704 C 0 0 0 0 0 0 -0.8264 -1.5357 0.1637 C 0 0 0 0 0 0 0.2658 -1.2041 -0.6143 O 0 0 0 0 0 0 1.4457 -1.9818 -0.4780 C 0 0 0 0 0 0 -0.2327 4.8146 -2.6922 H 0 0 0 0 0 0 -4.7387 3.3606 -3.7220 H 0 0 0 0 0 0 -3.9852 1.7454 -3.2480 H 0 0 0 0 0 0 -1.4209 2.1863 -2.4909 H 0 0 0 0 0 0 -4.2649 7.0414 -3.5464 H 0 0 0 0 0 0 -4.6550 7.1363 -1.8318 H 0 0 0 0 0 0 -6.5909 7.2302 -3.0731 H 0 0 0 0 0 0 -8.9165 7.7281 -3.5257 H 0 0 0 0 0 0 -8.0238 11.9525 -3.6458 H 0 0 0 0 0 0 -5.6497 11.4582 -3.1830 H 0 0 0 0 0 0 -11.9116 9.6953 -4.1797 H 0 0 0 0 0 0 -10.7222 8.5549 -4.7967 H 0 0 0 0 0 0 -11.0254 8.6820 -3.0467 H 0 0 0 0 0 0 0.8179 2.7900 1.3181 H 0 0 0 0 0 0 3.1026 1.5867 0.3852 H 0 0 0 0 0 0 2.8498 1.6974 -2.3556 H 0 0 0 0 0 0 -0.9771 0.4323 -1.3120 H 0 0 0 0 0 0 -3.9441 -0.2709 0.8686 H 0 0 0 0 0 0 -4.0357 -2.2927 2.2676 H 0 0 0 0 0 0 -2.1020 -3.8567 2.3427 H 0 0 0 0 0 0 -0.0839 -3.4031 1.0216 H 0 0 0 0 0 0 1.8011 -1.9913 0.5533 H 0 0 0 0 0 0 1.2885 -3.0065 -0.8171 H 0 0 0 0 0 0 2.2340 -1.5481 -1.0933 H 0 0 0 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 21 1 0 0 0 6 39 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 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 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 3 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC03990180 > 4_R_23_6_3_5 > 6_R_7_21_4_39 > 10.9765 > 9.09295e-05 > 1 > 3_R_28_2_4_42 > 4_R_23_6_3_5 > 6_R_7_21_4_39 $$$$ ZINC03990180 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.8888 3.9237 1.5535 C 0 0 0 0 0 0 -2.7040 4.2797 1.0287 C 0 0 0 0 0 0 -1.3792 3.6813 1.5333 C 0 0 2 0 0 0 -0.1286 4.3669 0.9061 C 0 0 2 0 0 0 0.6377 4.3653 1.6830 H 0 0 0 0 0 0 -0.4026 5.8422 0.5652 C 0 0 1 0 0 0 -1.7154 5.9958 -0.1816 C 0 0 0 0 0 0 -2.7372 5.2716 0.0475 N 0 0 0 0 0 0 -1.7631 7.2536 -1.4616 S 0 0 0 0 0 0 -3.4555 7.0698 -2.1067 C 0 0 0 0 0 0 -3.7524 7.9712 -3.3084 C 0 0 0 0 0 0 -2.8790 8.7154 -3.7570 O 0 0 0 0 0 0 -5.1239 7.8921 -3.8946 C 0 0 0 0 0 0 -6.1207 7.0310 -3.3751 C 0 0 0 0 0 0 -7.4039 6.9843 -3.9562 C 0 0 0 0 0 0 -7.7194 7.7982 -5.0713 C 0 0 0 0 0 0 -6.7267 8.6529 -5.5862 C 0 0 0 0 0 0 -5.4440 8.7019 -5.0072 C 0 0 0 0 0 0 -8.9451 7.8154 -5.6995 O 0 0 0 0 0 0 -9.9714 6.9759 -5.1915 C 0 0 0 0 0 0 -0.4321 6.6871 1.7686 C 0 0 0 0 0 0 -0.4500 7.3493 2.7179 N 0 0 0 0 0 0 0.4826 3.6432 -0.2617 C 0 0 0 0 0 0 1.6916 3.0382 -0.4659 C 0 0 0 0 0 0 1.6535 2.4996 -1.7818 C 0 0 0 0 0 0 0.4242 2.8168 -2.2846 C 0 0 0 0 0 0 -0.2989 3.5186 -1.3718 O 0 0 0 0 0 0 -1.2543 2.1449 1.5483 C 0 0 0 0 0 0 -0.6427 1.6069 2.4694 O 0 0 0 0 0 0 -1.8239 1.4908 0.5230 N 0 0 0 0 0 0 -1.8249 0.1094 0.2051 C 0 0 0 0 0 0 -1.5282 -0.9149 1.1351 C 0 0 0 0 0 0 -1.5624 -2.2632 0.7356 C 0 0 0 0 0 0 -1.8983 -2.5956 -0.5888 C 0 0 0 0 0 0 -2.2045 -1.5807 -1.5150 C 0 0 0 0 0 0 -2.1732 -0.2182 -1.1250 C 0 0 0 0 0 0 -2.4660 0.8324 -1.9732 O 0 0 0 0 0 0 -2.7636 0.5375 -3.3295 C 0 0 0 0 0 0 0.4099 6.2331 -0.0476 H 0 0 0 0 0 0 -4.8136 4.3669 1.2124 H 0 0 0 0 0 0 -3.9565 3.1834 2.3385 H 0 0 0 0 0 0 -1.3760 3.9690 2.5865 H 0 0 0 0 0 0 -3.6052 6.0320 -2.4033 H 0 0 0 0 0 0 -4.1605 7.2929 -1.3063 H 0 0 0 0 0 0 -5.9278 6.3917 -2.5265 H 0 0 0 0 0 0 -8.1317 6.3133 -3.5263 H 0 0 0 0 0 0 -6.9540 9.2796 -6.4365 H 0 0 0 0 0 0 -4.7035 9.3700 -5.4258 H 0 0 0 0 0 0 -10.8737 7.1102 -5.7881 H 0 0 0 0 0 0 -9.6911 5.9234 -5.2506 H 0 0 0 0 0 0 -10.2185 7.2281 -4.1594 H 0 0 0 0 0 0 2.4993 2.9756 0.2495 H 0 0 0 0 0 0 2.4250 1.9418 -2.2928 H 0 0 0 0 0 0 -0.0760 2.6262 -3.2232 H 0 0 0 0 0 0 -2.2064 2.0746 -0.2079 H 0 0 0 0 0 0 -1.2764 -0.6895 2.1604 H 0 0 0 0 0 0 -1.3315 -3.0410 1.4492 H 0 0 0 0 0 0 -1.9243 -3.6317 -0.8940 H 0 0 0 0 0 0 -2.4624 -1.8760 -2.5199 H 0 0 0 0 0 0 -1.9311 0.0306 -3.8192 H 0 0 0 0 0 0 -3.6628 -0.0738 -3.4165 H 0 0 0 0 0 0 -2.9446 1.4679 -3.8676 H 0 0 0 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 21 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 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 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 3 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC03990180 > 4_R_23_6_3_5 > 9.9467 > 5.28827e-05 > 1 > 3_S_28_2_4_42 > 4_R_23_6_3_5 > 6_R_7_21_4_39 $$$$ ZINC03990451 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 2.0368 -2.7825 1.6033 C 0 0 0 0 0 0 1.9049 -2.6428 0.0790 C 0 0 0 0 0 0 1.9136 -4.0109 -0.6274 C 0 0 0 0 0 0 0.7487 -1.7985 -0.2802 N 0 0 0 0 0 0 -0.5642 -2.4477 -0.1878 C 0 0 0 0 0 0 -1.1383 -2.8235 -1.5659 C 0 0 0 0 0 0 -2.5276 -3.4650 -1.4590 C 0 0 0 0 0 0 -3.1058 -3.8459 -2.8253 C 0 0 0 0 0 0 -4.3789 -4.4323 -2.6213 O 0 0 0 0 0 0 -5.0076 -4.8171 -3.8440 C 0 0 0 0 0 0 -6.3773 -5.4306 -3.5485 C 0 0 0 0 0 0 -7.0274 -6.0113 -4.4151 O 0 0 0 0 0 0 -6.7900 -5.3047 -2.2281 N 0 0 0 0 0 0 -8.3071 -5.7134 -1.5682 S 0 0 0 0 0 0 -8.2115 -5.4486 -0.1273 O 0 0 0 0 0 0 -9.3497 -5.0649 -2.3726 O 0 0 0 0 0 0 -8.4342 -7.5174 -1.7902 C 0 0 0 0 0 0 0.8623 -0.4508 -0.4805 C 0 0 0 0 0 0 -0.2450 0.3722 -0.8203 C 0 0 0 0 0 0 -0.1345 1.7057 -1.0028 N 0 0 0 0 0 0 1.0940 2.2539 -0.8448 C 0 0 0 0 0 0 2.2201 1.4442 -0.5201 C 0 0 0 0 0 0 2.0870 0.1085 -0.3350 N 0 0 0 0 0 0 3.6028 1.9443 -0.3722 C 0 0 0 0 0 0 4.1986 2.7598 -1.3616 C 0 0 0 0 0 0 5.5145 3.2389 -1.2097 C 0 0 0 0 0 0 6.2585 2.9007 -0.0644 C 0 0 0 0 0 0 5.6842 2.0813 0.9248 C 0 0 0 0 0 0 4.3671 1.6070 0.7681 C 0 0 0 0 0 0 1.1364 3.7212 -1.0152 C 0 0 0 0 0 0 1.7238 4.5557 -0.0367 C 0 0 0 0 0 0 1.7693 5.9530 -0.2087 C 0 0 0 0 0 0 1.2185 6.5378 -1.3639 C 0 0 0 0 0 0 0.6211 5.7224 -2.3427 C 0 0 0 0 0 0 0.5805 4.3255 -2.1657 C 0 0 0 0 0 0 1.1843 -3.3003 2.0421 H 0 0 0 0 0 0 2.9346 -3.3417 1.8673 H 0 0 0 0 0 0 2.1132 -1.8036 2.0778 H 0 0 0 0 0 0 2.8182 -2.1602 -0.2704 H 0 0 0 0 0 0 1.8616 -3.8906 -1.7095 H 0 0 0 0 0 0 2.8393 -4.5448 -0.4113 H 0 0 0 0 0 0 1.0940 -4.6570 -0.3153 H 0 0 0 0 0 0 -0.5026 -3.3397 0.4353 H 0 0 0 0 0 0 -1.2577 -1.7969 0.3462 H 0 0 0 0 0 0 -1.1970 -1.9437 -2.2065 H 0 0 0 0 0 0 -0.4637 -3.5152 -2.0697 H 0 0 0 0 0 0 -2.4706 -4.3550 -0.8311 H 0 0 0 0 0 0 -3.2101 -2.7767 -0.9588 H 0 0 0 0 0 0 -3.1953 -2.9601 -3.4567 H 0 0 0 0 0 0 -2.4439 -4.5501 -3.3325 H 0 0 0 0 0 0 -5.1432 -3.9530 -4.4961 H 0 0 0 0 0 0 -4.3975 -5.5486 -4.3760 H 0 0 0 0 0 0 -6.1466 -4.9135 -1.5426 H 0 0 0 0 0 0 -7.6039 -8.0070 -1.2882 H 0 0 0 0 0 0 -9.3761 -7.8444 -1.3541 H 0 0 0 0 0 0 -8.4319 -7.7425 -2.8558 H 0 0 0 0 0 0 -1.2416 -0.0200 -0.9488 H 0 0 0 0 0 0 3.6393 3.0252 -2.2472 H 0 0 0 0 0 0 5.9522 3.8648 -1.9739 H 0 0 0 0 0 0 7.2688 3.2656 0.0531 H 0 0 0 0 0 0 6.2532 1.8135 1.8033 H 0 0 0 0 0 0 3.9340 0.9741 1.5296 H 0 0 0 0 0 0 2.1486 4.1195 0.8560 H 0 0 0 0 0 0 2.2258 6.5750 0.5475 H 0 0 0 0 0 0 1.2503 7.6098 -1.4967 H 0 0 0 0 0 0 0.1910 6.1670 -3.2285 H 0 0 0 0 0 0 0.1160 3.7059 -2.9195 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 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 51 1 0 0 0 10 52 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 17 56 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 57 1 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 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 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 62 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 67 1 0 0 0 M END > ZINC03990451 > -21.9608 > 8.43155e-05 > 1 $$$$ ZINC03991031 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 2.3047 7.0847 -4.7231 C 0 0 0 0 0 0 3.4589 6.3373 -4.3730 O 0 0 0 0 0 0 3.9924 6.5023 -3.1122 C 0 0 0 0 0 0 3.3342 7.2017 -2.0706 C 0 0 0 0 0 0 3.9126 7.3054 -0.7882 C 0 0 0 0 0 0 5.1888 6.7452 -0.5639 C 0 0 0 0 0 0 5.8472 6.0445 -1.5882 C 0 0 0 0 0 0 5.2414 5.8925 -2.8577 C 0 0 0 0 0 0 5.8074 5.1583 -3.8761 O 0 0 0 0 0 0 6.7154 4.1271 -3.5115 C 0 0 0 0 0 0 6.9676 3.1750 -4.6636 C 0 0 0 0 0 0 6.8418 1.7820 -4.4767 C 0 0 0 0 0 0 7.0908 0.8998 -5.5465 C 0 0 0 0 0 0 7.4683 1.4070 -6.8053 C 0 0 0 0 0 0 7.5951 2.7971 -6.9948 C 0 0 0 0 0 0 7.3458 3.6792 -5.9250 C 0 0 0 0 0 0 3.0945 7.9253 0.3549 C 0 0 1 0 0 0 2.4221 8.6452 -0.1127 H 0 0 0 0 0 0 2.1859 6.8986 1.1134 C 0 0 2 0 0 0 1.3653 6.6637 0.4340 H 0 0 0 0 0 0 1.5327 7.5216 2.3649 C 0 0 0 0 0 0 0.3282 7.1307 2.8151 C 0 0 0 0 0 0 2.2467 8.5350 3.0037 N 0 0 0 0 0 0 3.4494 9.0448 2.5370 C 0 0 0 0 0 0 3.8526 8.7148 1.3132 N 0 0 0 0 0 0 4.9670 9.4312 1.0280 N 0 0 0 0 0 0 5.1760 10.0858 2.1709 C 0 0 0 0 0 0 4.2455 9.8994 3.1566 N 0 0 0 0 0 0 6.3858 10.9344 2.3574 C 0 0 0 0 0 0 7.5673 10.1267 2.9108 C 0 0 0 0 0 0 8.8235 10.9822 3.1041 C 0 0 0 0 0 0 9.8608 10.1712 3.6117 O 0 0 0 0 0 0 2.9020 5.5556 1.3871 C 0 0 0 0 0 0 3.5199 5.3912 2.4371 O 0 0 0 0 0 0 2.8094 4.6144 0.4303 N 0 0 0 0 0 0 3.5375 3.3976 0.3603 C 0 0 0 0 0 0 3.8836 2.6301 1.4942 C 0 0 0 0 0 0 4.6099 1.4420 1.3048 C 0 0 0 0 0 0 4.9641 1.0677 -0.0017 C 0 0 0 0 0 0 4.6331 1.7880 -1.0899 N 0 0 0 0 0 0 3.9317 2.9226 -0.9058 C 0 0 0 0 0 0 2.0812 6.9247 -5.7779 H 0 0 0 0 0 0 1.4342 6.7632 -4.1504 H 0 0 0 0 0 0 2.4608 8.1547 -4.5780 H 0 0 0 0 0 0 2.3606 7.6379 -2.2296 H 0 0 0 0 0 0 5.6503 6.8128 0.4120 H 0 0 0 0 0 0 6.8118 5.6126 -1.3705 H 0 0 0 0 0 0 7.6711 4.5626 -3.2174 H 0 0 0 0 0 0 6.3319 3.5636 -2.6594 H 0 0 0 0 0 0 6.5461 1.3882 -3.5141 H 0 0 0 0 0 0 6.9892 -0.1658 -5.4008 H 0 0 0 0 0 0 7.6575 0.7304 -7.6260 H 0 0 0 0 0 0 7.8808 3.1882 -7.9604 H 0 0 0 0 0 0 7.4369 4.7462 -6.0697 H 0 0 0 0 0 0 -0.2280 6.3464 2.3215 H 0 0 0 0 0 0 -0.1236 7.5764 3.6899 H 0 0 0 0 0 0 1.9504 8.8795 3.9042 H 0 0 0 0 0 0 6.6525 11.3857 1.4011 H 0 0 0 0 0 0 6.1398 11.7535 3.0336 H 0 0 0 0 0 0 7.2801 9.6747 3.8615 H 0 0 0 0 0 0 7.7870 9.3007 2.2324 H 0 0 0 0 0 0 9.1394 11.4225 2.1570 H 0 0 0 0 0 0 8.6299 11.7998 3.8002 H 0 0 0 0 0 0 10.6389 10.6962 3.7300 H 0 0 0 0 0 0 2.3602 4.9042 -0.4248 H 0 0 0 0 0 0 3.5982 2.9264 2.4926 H 0 0 0 0 0 0 4.8943 0.8309 2.1481 H 0 0 0 0 0 0 5.5256 0.1622 -0.1786 H 0 0 0 0 0 0 3.6875 3.4763 -1.8009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 33 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 28 2 0 0 0 24 25 1 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 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 40 2 0 0 0 39 68 1 0 0 0 40 41 1 0 0 0 41 69 1 0 0 0 M END > ZINC03991031 > 17_R_25_5_19_18 > 19_R_33_21_17_20 > -5.1506 > 8.82438e-05 > 1 > 17_R_25_5_19_18 > 19_R_33_21_17_20 $$$$ ZINC03991992 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.8270 -0.8981 -0.9803 C 0 0 0 0 0 0 3.5019 -1.4389 -0.4251 C 0 0 1 0 0 0 2.7044 -1.0429 -1.0541 H 0 0 0 0 0 0 3.4750 -2.9790 -0.4779 C 0 0 0 0 0 0 3.6658 -3.5561 -1.5483 O 0 0 0 0 0 0 3.2347 -3.6247 0.6729 N 0 0 0 0 0 0 3.2675 -4.9751 0.8215 N 0 0 0 0 0 0 2.9751 -5.5048 1.9598 C 0 0 0 0 0 0 2.4428 -4.7933 3.1351 C 0 0 0 0 0 0 1.2904 -3.9813 3.0391 C 0 0 0 0 0 0 0.7778 -3.3353 4.1807 C 0 0 0 0 0 0 1.4162 -3.4921 5.4253 C 0 0 0 0 0 0 2.5609 -4.3057 5.5297 C 0 0 0 0 0 0 3.0678 -4.9601 4.3891 C 0 0 0 0 0 0 3.3955 -0.9700 0.9235 O 0 0 0 0 0 0 2.1544 -0.7274 1.4747 C 0 0 0 0 0 0 0.9225 -1.1231 0.8976 C 0 0 0 0 0 0 -0.2920 -0.8498 1.5566 C 0 0 0 0 0 0 -0.3040 -0.1699 2.7931 C 0 0 0 0 0 0 0.9258 0.2163 3.3735 C 0 0 0 0 0 0 2.1390 -0.0627 2.7160 C 0 0 0 0 0 0 -1.6085 0.0783 3.4954 C 0 0 0 0 0 0 -2.5343 -0.7222 3.3769 O 0 0 0 0 0 0 -1.6536 1.2221 4.1968 N 0 0 0 0 0 0 -2.6652 1.7595 4.9324 C 0 0 0 0 0 0 -2.5374 2.7817 5.8584 C 0 0 0 0 0 0 -3.8005 3.2057 6.4103 C 0 0 0 0 0 0 -4.8521 2.4636 5.9377 C 0 0 0 0 0 0 -4.3399 1.2580 4.8019 S 0 0 0 0 0 0 -6.2907 2.6403 6.2989 C 0 0 0 0 0 0 -6.4674 3.5461 7.5289 C 0 0 0 0 0 0 -5.5162 4.7558 7.4753 C 0 0 0 0 0 0 -4.0365 4.3272 7.3957 C 0 0 0 0 0 0 -1.2038 3.3831 6.1939 C 0 0 0 0 0 0 -0.2820 3.4715 5.3881 O 0 0 0 0 0 0 -1.0232 3.7229 7.4637 N 0 0 0 0 0 0 5.6765 -1.2706 -0.4072 H 0 0 0 0 0 0 4.9698 -1.1964 -2.0197 H 0 0 0 0 0 0 4.8482 0.1906 -0.9418 H 0 0 0 0 0 0 3.0714 -3.0763 1.5072 H 0 0 0 0 0 0 3.1365 -6.5775 2.0708 H 0 0 0 0 0 0 0.7844 -3.8631 2.0910 H 0 0 0 0 0 0 -0.1094 -2.7230 4.0993 H 0 0 0 0 0 0 1.0217 -2.9950 6.3000 H 0 0 0 0 0 0 3.0474 -4.4326 6.4861 H 0 0 0 0 0 0 3.9437 -5.5869 4.4804 H 0 0 0 0 0 0 0.8755 -1.6553 -0.0404 H 0 0 0 0 0 0 -1.2250 -1.1693 1.1127 H 0 0 0 0 0 0 0.9555 0.7146 4.3321 H 0 0 0 0 0 0 3.0729 0.2335 3.1714 H 0 0 0 0 0 0 -0.7997 1.7648 4.1879 H 0 0 0 0 0 0 -6.8115 3.0805 5.4477 H 0 0 0 0 0 0 -6.7583 1.6709 6.4757 H 0 0 0 0 0 0 -7.5061 3.8672 7.6148 H 0 0 0 0 0 0 -6.2475 2.9708 8.4292 H 0 0 0 0 0 0 -5.7618 5.3475 6.5921 H 0 0 0 0 0 0 -5.6737 5.4089 8.3342 H 0 0 0 0 0 0 -3.4300 5.1980 7.1433 H 0 0 0 0 0 0 -3.7211 4.0071 8.3888 H 0 0 0 0 0 0 -1.7609 3.5643 8.1289 H 0 0 0 0 0 0 -0.1261 4.0915 7.7350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 41 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 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 46 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 27 33 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03991992 > 2_S_15_4_1_3 > 15.7212 > 8.5711e-05 > 1 > 2_S_15_4_1_3 $$$$ ZINC03991993 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.2981 -1.7257 -1.1083 C 0 0 0 0 0 0 2.7582 -0.3350 -0.6327 C 0 0 2 0 0 0 3.4238 0.1218 -1.3653 H 0 0 0 0 0 0 3.5811 -0.4333 0.6623 C 0 0 0 0 0 0 4.4785 -1.2687 0.7722 O 0 0 0 0 0 0 3.2541 0.4382 1.6257 N 0 0 0 0 0 0 3.8299 0.5197 2.8519 N 0 0 0 0 0 0 3.3541 1.3480 3.7186 C 0 0 0 0 0 0 2.1350 2.1667 3.5607 C 0 0 0 0 0 0 2.1804 3.5370 3.8953 C 0 0 0 0 0 0 1.0346 4.3447 3.7527 C 0 0 0 0 0 0 -0.1696 3.7847 3.2848 C 0 0 0 0 0 0 -0.2298 2.4148 2.9668 C 0 0 0 0 0 0 0.9162 1.6082 3.1081 C 0 0 0 0 0 0 1.6178 0.4947 -0.3820 O 0 0 0 0 0 0 1.0221 1.1826 -1.4170 C 0 0 0 0 0 0 1.3729 1.0531 -2.7833 C 0 0 0 0 0 0 0.7028 1.8057 -3.7682 C 0 0 0 0 0 0 -0.3380 2.6949 -3.4101 C 0 0 0 0 0 0 -0.6768 2.8312 -2.0474 C 0 0 0 0 0 0 -0.0062 2.0782 -1.0648 C 0 0 0 0 0 0 -1.0563 3.5188 -4.4433 C 0 0 0 0 0 0 -1.5304 4.6136 -4.1440 O 0 0 0 0 0 0 -1.1603 2.9333 -5.6472 N 0 0 0 0 0 0 -1.7444 3.3797 -6.7929 C 0 0 0 0 0 0 -1.5419 2.8572 -8.0595 C 0 0 0 0 0 0 -2.3700 3.4754 -9.0652 C 0 0 0 0 0 0 -3.1419 4.4877 -8.5558 C 0 0 0 0 0 0 -2.9000 4.6965 -6.8516 S 0 0 0 0 0 0 -4.1117 5.3287 -9.3197 C 0 0 0 0 0 0 -3.9347 5.1732 -10.8393 C 0 0 0 0 0 0 -3.6930 3.7031 -11.2280 C 0 0 0 0 0 0 -2.4484 3.1157 -10.5311 C 0 0 0 0 0 0 -0.5757 1.7359 -8.3076 C 0 0 0 0 0 0 -0.3394 0.8550 -7.4858 O 0 0 0 0 0 0 0.1116 1.8026 -9.4406 N 0 0 0 0 0 0 1.6970 -2.2193 -0.3442 H 0 0 0 0 0 0 3.1526 -2.3689 -1.3220 H 0 0 0 0 0 0 1.6959 -1.6673 -2.0135 H 0 0 0 0 0 0 2.4926 1.0769 1.4378 H 0 0 0 0 0 0 3.9047 1.4675 4.6523 H 0 0 0 0 0 0 3.1001 3.9791 4.2520 H 0 0 0 0 0 0 1.0799 5.3952 4.0020 H 0 0 0 0 0 0 -1.0483 4.4047 3.1761 H 0 0 0 0 0 0 -1.1564 1.9808 2.6186 H 0 0 0 0 0 0 0.8523 0.5539 2.8759 H 0 0 0 0 0 0 2.1523 0.3817 -3.1086 H 0 0 0 0 0 0 1.0049 1.6927 -4.7997 H 0 0 0 0 0 0 -1.4580 3.5191 -1.7544 H 0 0 0 0 0 0 -0.2816 2.1945 -0.0270 H 0 0 0 0 0 0 -0.7186 2.0265 -5.7214 H 0 0 0 0 0 0 -5.1237 5.0324 -9.0412 H 0 0 0 0 0 0 -4.0101 6.3766 -9.0347 H 0 0 0 0 0 0 -4.7999 5.5806 -11.3635 H 0 0 0 0 0 0 -3.0748 5.7631 -11.1596 H 0 0 0 0 0 0 -4.5694 3.1219 -10.9371 H 0 0 0 0 0 0 -3.6029 3.5997 -12.3098 H 0 0 0 0 0 0 -2.4470 2.0331 -10.6644 H 0 0 0 0 0 0 -1.5625 3.4919 -11.0426 H 0 0 0 0 0 0 -0.0321 2.5808 -10.0617 H 0 0 0 0 0 0 0.8015 1.0919 -9.6220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 41 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 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 46 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 27 33 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03991993 > 2_R_15_4_1_3 > 17.5783 > 9.34332e-05 > 1 > 2_R_15_4_1_3 $$$$ ZINC03991994 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 2.0075 -2.0756 -0.8621 C 0 0 0 0 0 0 2.7789 -0.7691 -0.6018 C 0 0 2 0 0 0 3.4309 -0.5347 -1.4435 H 0 0 0 0 0 0 3.7121 -0.8998 0.6130 C 0 0 0 0 0 0 4.4419 -1.8826 0.7424 O 0 0 0 0 0 0 3.6685 0.1161 1.4845 N 0 0 0 0 0 0 4.3984 0.2255 2.6238 N 0 0 0 0 0 0 4.1925 1.2335 3.4019 C 0 0 0 0 0 0 3.1335 2.2477 3.2302 C 0 0 0 0 0 0 3.4706 3.6160 3.2663 C 0 0 0 0 0 0 2.4804 4.6020 3.0824 C 0 0 0 0 0 0 1.1291 4.2313 2.8712 C 0 0 0 0 0 0 0.7941 2.8637 2.8626 C 0 0 0 0 0 0 1.7831 1.8783 3.0415 C 0 0 0 0 0 0 0.0999 5.1241 2.6740 O 0 0 0 0 0 0 0.4167 6.5063 2.5969 C 0 0 0 0 0 0 1.8540 0.2952 -0.3479 O 0 0 0 0 0 0 1.3450 1.0309 -1.3959 C 0 0 0 0 0 0 1.4917 0.6956 -2.7642 C 0 0 0 0 0 0 0.9366 1.5176 -3.7651 C 0 0 0 0 0 0 0.2146 2.6844 -3.4194 C 0 0 0 0 0 0 0.0777 3.0206 -2.0561 C 0 0 0 0 0 0 0.6319 2.1975 -1.0575 C 0 0 0 0 0 0 -0.3711 3.5846 -4.4720 C 0 0 0 0 0 0 -0.4917 4.7903 -4.2607 O 0 0 0 0 0 0 -0.7703 2.9502 -5.5861 N 0 0 0 0 0 0 -1.3438 3.4419 -6.7185 C 0 0 0 0 0 0 -1.4394 2.7775 -7.9300 C 0 0 0 0 0 0 -2.1839 3.5138 -8.9214 C 0 0 0 0 0 0 -2.5905 4.7408 -8.4641 C 0 0 0 0 0 0 -2.1026 5.0187 -6.8236 S 0 0 0 0 0 0 -3.3825 5.7502 -9.2290 C 0 0 0 0 0 0 -3.4341 5.4222 -10.7305 C 0 0 0 0 0 0 -3.6429 3.9153 -10.9684 C 0 0 0 0 0 0 -2.5282 3.0662 -10.3234 C 0 0 0 0 0 0 -0.8453 1.4144 -8.1338 C 0 0 0 0 0 0 -0.7588 0.5759 -7.2413 O 0 0 0 0 0 0 -0.3038 1.1900 -9.3241 N 0 0 0 0 0 0 1.4157 -2.3587 0.0087 H 0 0 0 0 0 0 2.6911 -2.8975 -1.0781 H 0 0 0 0 0 0 1.3264 -1.9821 -1.7065 H 0 0 0 0 0 0 3.0193 0.8663 1.2871 H 0 0 0 0 0 0 4.8611 1.3590 4.2543 H 0 0 0 0 0 0 4.4972 3.9178 3.4184 H 0 0 0 0 0 0 2.7842 5.6373 3.1052 H 0 0 0 0 0 0 -0.2348 2.5694 2.7133 H 0 0 0 0 0 0 1.4985 0.8351 3.0353 H 0 0 0 0 0 0 1.1138 6.7112 1.7832 H 0 0 0 0 0 0 -0.4933 7.0733 2.4010 H 0 0 0 0 0 0 0.8368 6.8716 3.5348 H 0 0 0 0 0 0 2.0236 -0.1894 -3.0772 H 0 0 0 0 0 0 1.0793 1.2407 -4.8000 H 0 0 0 0 0 0 -0.4578 3.9168 -1.7740 H 0 0 0 0 0 0 0.5126 2.4714 -0.0195 H 0 0 0 0 0 0 -0.6019 1.9529 -5.5938 H 0 0 0 0 0 0 -4.3967 5.7726 -8.8286 H 0 0 0 0 0 0 -2.9709 6.7486 -9.0763 H 0 0 0 0 0 0 -4.2140 6.0082 -11.2180 H 0 0 0 0 0 0 -2.4915 5.7194 -11.1923 H 0 0 0 0 0 0 -4.6024 3.6285 -10.5351 H 0 0 0 0 0 0 -3.7121 3.6988 -12.0348 H 0 0 0 0 0 0 -2.8327 2.0188 -10.3313 H 0 0 0 0 0 0 -1.6405 3.1354 -10.9522 H 0 0 0 0 0 0 -0.3058 1.9215 -10.0147 H 0 0 0 0 0 0 0.1439 0.3024 -9.4842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 43 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 16 48 1 0 0 0 16 49 1 0 0 0 16 50 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 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 36 1 0 0 0 29 35 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03991994 > 2_R_17_4_1_3 > 16.1681 > 0.000125055 > 1 > 2_R_17_4_1_3 $$$$ ZINC03992880 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -14.4301 3.9104 -1.2761 C 0 0 0 0 0 0 -13.8712 2.6924 -1.7466 O 0 0 0 0 0 0 -12.5486 2.4305 -1.4629 C 0 0 0 0 0 0 -11.7007 3.3045 -0.7441 C 0 0 0 0 0 0 -10.3608 2.9515 -0.5058 C 0 0 0 0 0 0 -9.8382 1.7276 -0.9791 C 0 0 0 0 0 0 -10.6780 0.8410 -1.6922 C 0 0 0 0 0 0 -12.0275 1.2072 -1.9266 C 0 0 0 0 0 0 -10.1207 -0.3409 -2.1361 O 0 0 0 0 0 0 -10.9545 -1.2741 -2.8069 C 0 0 0 0 0 0 -8.4255 1.3601 -0.7511 C 0 0 0 0 0 0 -7.3331 2.1472 -0.9017 C 0 0 0 0 0 0 -6.0267 1.5342 -0.5906 C 0 0 0 0 0 0 -5.8349 0.3181 -0.5593 O 0 0 0 0 0 0 -5.0307 2.3956 -0.3475 N 0 0 0 0 0 0 -3.7471 2.0517 -0.0843 N 0 0 0 0 0 0 -2.9429 3.0091 0.2123 C 0 0 0 0 0 0 -1.5145 2.7720 0.5184 C 0 0 0 0 0 0 -0.9982 1.4501 0.4176 C 0 0 0 0 0 0 0.3640 1.2358 0.6697 C 0 0 0 0 0 0 1.2062 2.2698 1.0070 C 0 0 0 0 0 0 0.7402 3.5853 1.1212 C 0 0 0 0 0 0 -0.6336 3.8417 0.8863 C 0 0 0 0 0 0 -1.0980 5.2302 1.0319 N 0 3 0 0 0 0 -0.5084 6.0906 0.3882 O 0 0 0 0 0 0 -2.0133 5.4570 1.8153 O 0 5 0 0 0 0 2.4633 1.7943 1.1902 O 0 0 0 0 0 0 2.3881 0.4110 0.9557 C 0 0 0 0 0 0 1.0644 0.0747 0.6281 O 0 0 0 0 0 0 -7.5214 3.4400 -1.4361 N 0 0 0 0 0 0 -6.9877 4.6247 -1.0980 C 0 0 0 0 0 0 -6.1590 4.7913 -0.2046 O 0 0 0 0 0 0 -7.5621 5.7988 -1.8364 C 0 0 0 0 0 0 -7.9568 5.6904 -3.1919 C 0 0 0 0 0 0 -8.4875 6.8058 -3.8696 C 0 0 0 0 0 0 -8.6190 8.0391 -3.2039 C 0 0 0 0 0 0 -8.2128 8.1600 -1.8616 C 0 0 0 0 0 0 -7.6823 7.0454 -1.1831 C 0 0 0 0 0 0 -15.4768 3.9648 -1.5750 H 0 0 0 0 0 0 -14.3950 3.9710 -0.1875 H 0 0 0 0 0 0 -13.9202 4.7747 -1.7038 H 0 0 0 0 0 0 -12.0540 4.2491 -0.3595 H 0 0 0 0 0 0 -9.7382 3.6246 0.0652 H 0 0 0 0 0 0 -12.6974 0.5601 -2.4707 H 0 0 0 0 0 0 -11.7827 -1.5965 -2.1744 H 0 0 0 0 0 0 -11.3472 -0.8613 -3.7370 H 0 0 0 0 0 0 -10.3707 -2.1588 -3.0605 H 0 0 0 0 0 0 -8.2924 0.3434 -0.4010 H 0 0 0 0 0 0 -5.2612 3.3871 -0.2815 H 0 0 0 0 0 0 -3.3211 4.0325 0.2347 H 0 0 0 0 0 0 -1.6262 0.6133 0.1448 H 0 0 0 0 0 0 1.4131 4.3865 1.3895 H 0 0 0 0 0 0 3.0493 0.1414 0.1309 H 0 0 0 0 0 0 2.6922 -0.1309 1.8523 H 0 0 0 0 0 0 -8.2935 3.5063 -2.0806 H 0 0 0 0 0 0 -7.8470 4.7597 -3.7302 H 0 0 0 0 0 0 -8.7878 6.7182 -4.9042 H 0 0 0 0 0 0 -9.0227 8.8953 -3.7253 H 0 0 0 0 0 0 -8.3033 9.1090 -1.3525 H 0 0 0 0 0 0 -7.3661 7.1481 -0.1538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 29 1 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 52 1 0 0 0 23 24 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 53 1 0 0 0 28 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 37 2 0 0 0 36 58 1 0 0 0 37 38 1 0 0 0 37 59 1 0 0 0 38 60 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03992880 > 25.2817 > 5.62546e-05 > 1 $$$$ ZINC03993016 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -5.2875 14.5119 0.9217 C 0 0 0 0 0 0 -4.3843 13.4114 1.4806 C 0 0 0 0 0 0 -4.8629 12.1603 1.0098 O 0 0 0 0 0 0 -4.1558 11.0241 1.3466 C 0 0 0 0 0 0 -3.0351 10.9993 2.2131 C 0 0 0 0 0 0 -2.3588 9.7896 2.4847 C 0 0 0 0 0 0 -2.8291 8.5900 1.9030 C 0 0 0 0 0 0 -3.9466 8.6032 1.0485 C 0 0 0 0 0 0 -4.6001 9.8169 0.7753 C 0 0 0 0 0 0 -5.6802 9.8477 -0.0505 O 0 0 0 0 0 0 -1.1777 9.8016 3.3816 C 0 0 0 0 0 0 -0.0575 9.2159 3.2299 N 0 0 0 0 0 0 0.2883 8.6129 2.0198 N 0 0 0 0 0 0 0.8116 7.3166 2.0209 C 0 0 0 0 0 0 1.0813 6.8665 0.7481 C 0 0 0 0 0 0 0.7335 7.9766 -0.0808 C 0 0 0 0 0 0 0.2566 9.0607 0.6984 C 0 0 0 0 0 0 -0.1524 10.2675 0.2112 N 0 0 0 0 0 0 -0.0908 10.3548 -1.1392 C 0 0 0 0 0 0 -0.5030 11.5493 -1.7657 C 0 0 0 0 0 0 -0.4621 11.6923 -3.1646 C 0 0 0 0 0 0 -0.0026 10.6294 -3.9602 C 0 0 0 0 0 0 0.4114 9.4306 -3.3518 C 0 0 0 0 0 0 0.3761 9.2688 -1.9513 C 0 0 0 0 0 0 0.7839 8.0890 -1.4161 N 0 0 0 0 0 0 1.6075 5.5609 0.2802 C 0 0 0 0 0 0 2.3521 5.4713 -0.6948 O 0 0 0 0 0 0 1.1864 4.5088 1.0036 N 0 0 0 0 0 0 1.4661 3.1220 0.8664 C 0 0 0 0 0 0 1.1416 2.2913 1.9603 C 0 0 0 0 0 0 1.3763 0.9045 1.9001 C 0 0 0 0 0 0 1.9314 0.3323 0.7407 C 0 0 0 0 0 0 2.2474 1.1481 -0.3639 C 0 0 0 0 0 0 2.0140 2.5375 -0.3016 C 0 0 0 0 0 0 2.8409 0.5384 -1.6172 C 0 0 0 0 0 0 0.9876 6.6033 3.2102 N 0 0 0 0 0 0 -5.2771 14.5097 -0.1684 H 0 0 0 0 0 0 -6.3187 14.3743 1.2477 H 0 0 0 0 0 0 -4.9584 15.4953 1.2577 H 0 0 0 0 0 0 -4.4028 13.4403 2.5711 H 0 0 0 0 0 0 -3.3574 13.5767 1.1500 H 0 0 0 0 0 0 -2.6626 11.9057 2.6646 H 0 0 0 0 0 0 -2.3302 7.6533 2.1072 H 0 0 0 0 0 0 -4.3006 7.6866 0.5997 H 0 0 0 0 0 0 -5.9736 10.7459 -0.1245 H 0 0 0 0 0 0 -1.3176 10.3923 4.2906 H 0 0 0 0 0 0 -0.8584 12.3680 -1.1581 H 0 0 0 0 0 0 -0.7833 12.6157 -3.6243 H 0 0 0 0 0 0 0.0327 10.7295 -5.0355 H 0 0 0 0 0 0 0.7637 8.6149 -3.9662 H 0 0 0 0 0 0 0.6309 4.7802 1.8031 H 0 0 0 0 0 0 0.7131 2.7108 2.8589 H 0 0 0 0 0 0 1.1297 0.2779 2.7446 H 0 0 0 0 0 0 2.1099 -0.7328 0.7022 H 0 0 0 0 0 0 2.2569 3.1367 -1.1663 H 0 0 0 0 0 0 2.4619 1.0414 -2.5075 H 0 0 0 0 0 0 3.9266 0.6367 -1.6044 H 0 0 0 0 0 0 2.5916 -0.5199 -1.6972 H 0 0 0 0 0 0 1.7689 5.9696 3.3152 H 0 0 0 0 0 0 0.8434 7.1812 4.0308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 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 36 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 25 2 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 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03993016 > 65.3492 > 9.85029e-05 > 1 $$$$ ZINC03993065 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -0.2658 -5.2922 1.0631 C 0 0 0 0 0 0 -0.0840 -4.1409 0.2209 N 0 0 0 0 0 0 -0.4576 -2.8556 0.5568 C 0 0 0 0 0 0 -0.2912 -1.7922 -0.2342 C 0 0 0 0 0 0 0.3069 -1.9108 -1.5632 C 0 0 0 0 0 0 0.4354 -0.9801 -2.3625 O 0 0 0 0 0 0 0.7090 -3.2338 -1.8800 N 0 0 0 0 0 0 0.5213 -4.3590 -1.0389 C 0 0 0 0 0 0 0.8598 -5.4921 -1.3883 O 0 0 0 0 0 0 1.3088 -3.4709 -3.1775 C 0 0 0 0 0 0 -0.7690 -0.6589 0.4014 N 0 0 0 0 0 0 -1.2425 -1.0653 1.6464 C 0 0 0 0 0 0 -1.7479 -0.2971 2.5534 N 0 0 0 0 0 0 -2.0686 -1.0107 3.7525 N 0 0 0 0 0 0 -1.6918 -0.4705 4.8472 C 0 0 0 0 0 0 -1.0193 0.8354 5.0940 C 0 0 0 0 0 0 -1.3804 2.0177 4.4098 C 0 0 0 0 0 0 -0.7177 3.2293 4.6747 C 0 0 0 0 0 0 0.3146 3.2801 5.6310 C 0 0 0 0 0 0 0.6664 2.1181 6.3582 C 0 0 0 0 0 0 -0.0074 0.9028 6.0769 C 0 0 0 0 0 0 1.6493 2.2423 7.3186 O 0 0 0 0 0 0 2.1605 1.0625 7.9197 C 0 0 0 0 0 0 0.9242 4.4830 5.8845 O 0 0 0 0 0 0 2.1976 4.6897 5.4791 C 0 0 0 0 0 0 2.8841 3.8883 4.8399 O 0 0 0 0 0 0 2.6999 6.0057 5.8710 C 0 0 0 0 0 0 3.9203 6.5868 5.6527 C 0 0 0 0 0 0 3.8726 7.8787 6.2478 C 0 0 0 0 0 0 2.6240 7.9961 6.7885 C 0 0 0 0 0 0 1.8975 6.8661 6.5678 O 0 0 0 0 0 0 -1.0488 -2.4345 1.7227 N 0 0 0 0 0 0 -1.3186 -3.0114 2.5026 H 0 0 0 0 0 0 -0.5805 0.7324 -0.0023 C 0 0 0 0 0 0 0.8080 1.2758 0.3001 C 0 0 0 0 0 0 1.2213 1.4604 1.6370 C 0 0 0 0 0 0 2.5051 1.9629 1.9214 C 0 0 0 0 0 0 3.3839 2.2844 0.8697 C 0 0 0 0 0 0 2.9781 2.1007 -0.4663 C 0 0 0 0 0 0 1.6931 1.5983 -0.7506 C 0 0 0 0 0 0 -0.9100 -5.9906 0.5254 H 0 0 0 0 0 0 0.7219 -5.7176 1.2515 H 0 0 0 0 0 0 -0.7327 -4.9777 1.9948 H 0 0 0 0 0 0 1.7781 -2.5579 -3.5462 H 0 0 0 0 0 0 2.0836 -4.2326 -3.0757 H 0 0 0 0 0 0 0.5081 -3.8020 -3.8397 H 0 0 0 0 0 0 -1.8624 -1.0466 5.7605 H 0 0 0 0 0 0 -2.1701 1.9971 3.6721 H 0 0 0 0 0 0 -0.9996 4.1235 4.1384 H 0 0 0 0 0 0 0.2434 -0.0014 6.6095 H 0 0 0 0 0 0 2.5432 0.3663 7.1719 H 0 0 0 0 0 0 2.9884 1.3257 8.5780 H 0 0 0 0 0 0 1.4034 0.5646 8.5265 H 0 0 0 0 0 0 4.7434 6.1264 5.1251 H 0 0 0 0 0 0 4.6520 8.6265 6.2767 H 0 0 0 0 0 0 2.1119 8.7745 7.3362 H 0 0 0 0 0 0 -0.8053 0.8416 -1.0631 H 0 0 0 0 0 0 -1.3093 1.3668 0.5046 H 0 0 0 0 0 0 0.5543 1.2161 2.4506 H 0 0 0 0 0 0 2.8146 2.1026 2.9473 H 0 0 0 0 0 0 4.3681 2.6716 1.0900 H 0 0 0 0 0 0 3.6525 2.3449 -1.2742 H 0 0 0 0 0 0 1.3925 1.4565 -1.7791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 32 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 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 50 1 0 0 0 22 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 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 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 39 2 0 0 0 38 61 1 0 0 0 39 40 1 0 0 0 39 62 1 0 0 0 40 63 1 0 0 0 M END > ZINC03993065 > 21.6258 > 8.50569e-05 > 1 $$$$ ZINC03993066 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 4.4444 5.3875 -0.0501 C 0 0 0 0 0 0 3.0920 5.5725 0.4049 N 0 0 0 0 0 0 2.0263 4.7726 0.0444 C 0 0 0 0 0 0 0.7727 4.9441 0.4688 C 0 0 0 0 0 0 0.4275 6.0294 1.3904 C 0 0 0 0 0 0 -0.6962 6.2411 1.8518 O 0 0 0 0 0 0 1.5301 6.8472 1.7412 N 0 0 0 0 0 0 2.8590 6.6523 1.2883 C 0 0 0 0 0 0 3.7870 7.3807 1.6455 O 0 0 0 0 0 0 1.2587 7.9345 2.6604 C 0 0 0 0 0 0 -0.0450 3.9586 -0.0701 N 0 0 0 0 0 0 0.7964 3.1151 -0.8264 C 0 0 0 0 0 0 0.6073 2.0008 -1.4630 N 0 0 0 0 0 0 -0.7168 1.4876 -1.4065 N 0 0 0 0 0 0 -0.8222 0.4267 -0.7128 C 0 0 0 0 0 0 -2.0984 -0.2668 -0.4414 C 0 0 0 0 0 0 -3.2665 0.0341 -1.1751 C 0 0 0 0 0 0 -4.4810 -0.6075 -0.8724 C 0 0 0 0 0 0 -4.5473 -1.5409 0.1808 C 0 0 0 0 0 0 -3.3836 -1.8701 0.9153 C 0 0 0 0 0 0 -2.1632 -1.2272 0.5907 C 0 0 0 0 0 0 -3.5062 -2.8129 1.9148 O 0 0 0 0 0 0 -2.4455 -2.9383 2.8497 C 0 0 0 0 0 0 -5.7420 -2.1585 0.4501 O 0 0 0 0 0 0 -6.4487 -1.7948 1.5437 C 0 0 0 0 0 0 -6.1479 -0.8835 2.3195 O 0 0 0 0 0 0 -7.6573 -2.5989 1.7186 C 0 0 0 0 0 0 -8.6212 -2.5460 2.6896 C 0 0 0 0 0 0 -9.5750 -3.5550 2.3771 C 0 0 0 0 0 0 -9.1259 -4.1539 1.2348 C 0 0 0 0 0 0 -7.9613 -3.5839 0.8203 O 0 0 0 0 0 0 2.0582 3.6697 -0.7691 N 0 0 0 0 0 0 2.8874 3.2957 -1.2009 H 0 0 0 0 0 0 -1.5032 3.8903 0.0870 C 0 0 0 0 0 0 -2.0207 2.9965 1.2117 C 0 0 0 0 0 0 -1.1714 2.5073 2.2315 C 0 0 0 0 0 0 -1.6784 1.6539 3.2314 C 0 0 0 0 0 0 -3.0374 1.2866 3.2229 C 0 0 0 0 0 0 -3.8909 1.7807 2.2194 C 0 0 0 0 0 0 -3.3847 2.6347 1.2209 C 0 0 0 0 0 0 4.7477 6.3059 -0.5567 H 0 0 0 0 0 0 5.0597 5.1908 0.8300 H 0 0 0 0 0 0 4.4750 4.5448 -0.7383 H 0 0 0 0 0 0 1.0730 7.4848 3.6369 H 0 0 0 0 0 0 2.0976 8.6287 2.7066 H 0 0 0 0 0 0 0.3798 8.4700 2.2967 H 0 0 0 0 0 0 0.0617 -0.0164 -0.2427 H 0 0 0 0 0 0 -3.2329 0.7662 -1.9698 H 0 0 0 0 0 0 -5.3691 -0.3718 -1.4398 H 0 0 0 0 0 0 -1.2610 -1.4461 1.1401 H 0 0 0 0 0 0 -2.7491 -3.6158 3.6477 H 0 0 0 0 0 0 -1.5528 -3.3575 2.3842 H 0 0 0 0 0 0 -2.1999 -1.9787 3.3075 H 0 0 0 0 0 0 -8.6283 -1.8581 3.5230 H 0 0 0 0 0 0 -10.4743 -3.8104 2.9188 H 0 0 0 0 0 0 -9.4922 -4.9593 0.6139 H 0 0 0 0 0 0 -1.9177 4.8856 0.2329 H 0 0 0 0 0 0 -1.9552 3.5790 -0.8541 H 0 0 0 0 0 0 -0.1252 2.7720 2.2499 H 0 0 0 0 0 0 -1.0239 1.2802 4.0050 H 0 0 0 0 0 0 -3.4306 0.6275 3.9836 H 0 0 0 0 0 0 -4.9336 1.4966 2.2124 H 0 0 0 0 0 0 -4.0469 2.9980 0.4486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 32 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 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 50 1 0 0 0 22 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 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 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 39 2 0 0 0 38 61 1 0 0 0 39 40 1 0 0 0 39 62 1 0 0 0 40 63 1 0 0 0 M END > ZINC03993066 > 23.4281 > 0.000102949 > 1 $$$$ ZINC03993086 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -3.1712 0.6017 1.9829 C 0 0 0 0 0 0 -2.3921 -0.6097 1.4683 C 0 0 0 0 0 0 -2.9917 -1.0429 0.2563 O 0 0 0 0 0 0 -2.4572 -2.1450 -0.3794 C 0 0 0 0 0 0 -1.3266 -2.8683 0.0745 C 0 0 0 0 0 0 -0.8587 -3.9964 -0.6347 C 0 0 0 0 0 0 -1.5167 -4.3876 -1.8219 C 0 0 0 0 0 0 -2.6380 -3.6739 -2.2827 C 0 0 0 0 0 0 -3.1012 -2.5613 -1.5598 C 0 0 0 0 0 0 -4.1849 -1.8618 -1.9908 O 0 0 0 0 0 0 0.3175 -4.7381 -0.1214 C 0 0 0 0 0 0 0.3975 -5.9734 0.1737 N 0 0 0 0 0 0 -0.7201 -6.7949 0.0598 N 0 0 0 0 0 0 -1.6549 -6.8849 1.0995 C 0 0 0 0 0 0 -2.7027 -7.7170 0.7750 C 0 0 0 0 0 0 -2.3578 -8.2006 -0.5242 C 0 0 0 0 0 0 -1.1333 -7.6392 -0.9650 C 0 0 0 0 0 0 -0.5351 -7.8797 -2.1660 N 0 0 0 0 0 0 -1.2255 -8.7444 -2.9485 C 0 0 0 0 0 0 -0.7072 -9.0824 -4.2161 C 0 0 0 0 0 0 -1.3852 -9.9717 -5.0696 C 0 0 0 0 0 0 -2.6034 -10.5387 -4.6594 C 0 0 0 0 0 0 -3.1352 -10.2126 -3.3986 C 0 0 0 0 0 0 -2.4693 -9.3235 -2.5297 C 0 0 0 0 0 0 -3.0286 -9.0418 -1.3244 N 0 0 0 0 0 0 -3.9208 -8.0759 1.5414 C 0 0 0 0 0 0 -4.4109 -9.2028 1.4931 O 0 0 0 0 0 0 -4.4435 -7.0584 2.2483 N 0 0 0 0 0 0 -5.5893 -7.0060 3.0880 C 0 0 0 0 0 0 -6.2867 -8.1480 3.5513 C 0 0 0 0 0 0 -7.4053 -8.0048 4.3946 C 0 0 0 0 0 0 -7.8383 -6.7241 4.7908 C 0 0 0 0 0 0 -7.1453 -5.5847 4.3371 C 0 0 0 0 0 0 -6.0264 -5.7269 3.4942 C 0 0 0 0 0 0 -9.0457 -6.5744 5.6928 C 0 0 0 0 0 0 -1.4937 -6.1818 2.2984 N 0 0 0 0 0 0 -2.7462 0.9718 2.9160 H 0 0 0 0 0 0 -3.1496 1.4166 1.2589 H 0 0 0 0 0 0 -4.2145 0.3456 2.1685 H 0 0 0 0 0 0 -1.3505 -0.3315 1.3003 H 0 0 0 0 0 0 -2.4190 -1.4064 2.2136 H 0 0 0 0 0 0 -0.8111 -2.5826 0.9783 H 0 0 0 0 0 0 -1.1616 -5.2362 -2.3890 H 0 0 0 0 0 0 -3.1418 -3.9784 -3.1887 H 0 0 0 0 0 0 -4.3477 -1.1521 -1.3840 H 0 0 0 0 0 0 1.2034 -4.1184 0.0390 H 0 0 0 0 0 0 0.2293 -8.6497 -4.5354 H 0 0 0 0 0 0 -0.9694 -10.2174 -6.0361 H 0 0 0 0 0 0 -3.1313 -11.2233 -5.3076 H 0 0 0 0 0 0 -4.0716 -10.6509 -3.0854 H 0 0 0 0 0 0 -3.9314 -6.1957 2.1358 H 0 0 0 0 0 0 -5.9838 -9.1477 3.2792 H 0 0 0 0 0 0 -7.9281 -8.8874 4.7339 H 0 0 0 0 0 0 -7.4698 -4.5971 4.6311 H 0 0 0 0 0 0 -5.5112 -4.8395 3.1565 H 0 0 0 0 0 0 -9.9555 -6.5130 5.0952 H 0 0 0 0 0 0 -9.1349 -7.4265 6.3675 H 0 0 0 0 0 0 -8.9708 -5.6718 6.2998 H 0 0 0 0 0 0 -0.5620 -5.8088 2.4317 H 0 0 0 0 0 0 -1.9012 -6.5276 3.1575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 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 36 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 25 2 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 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03993086 > 66.5081 > 0.000109495 > 1 $$$$ ZINC03994893 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 2.3171 4.0672 -1.2530 C 0 0 0 0 0 0 2.1264 2.8901 -0.4805 O 0 0 0 0 0 0 0.8679 2.6524 0.0331 C 0 0 0 0 0 0 -0.2216 3.5533 -0.0577 C 0 0 0 0 0 0 -1.4838 3.2106 0.4770 C 0 0 0 0 0 0 -1.6553 1.9671 1.1209 C 0 0 0 0 0 0 -0.5740 1.0725 1.2260 C 0 0 0 0 0 0 0.6757 1.4181 0.6823 C 0 0 0 0 0 0 1.7280 0.5602 0.7676 O 0 0 0 0 0 0 -2.6549 4.1704 0.3436 C 0 0 0 0 0 0 -3.0483 4.3945 -1.1214 C 0 0 0 0 0 0 -4.1800 5.2618 -1.2046 O 0 0 0 0 0 0 -4.6017 5.6459 -2.4343 C 0 0 0 0 0 0 -3.9213 5.2359 -3.4900 N 0 0 0 0 0 0 -4.4193 5.6974 -4.6213 C 0 0 0 0 0 0 -5.4726 6.4685 -4.7892 N 0 0 0 0 0 0 -6.0487 6.7899 -3.6378 C 0 0 0 0 0 0 -5.6729 6.4193 -2.4234 N 0 0 0 0 0 0 -7.1771 7.6044 -3.7166 N 0 0 0 0 0 0 -7.9195 7.8303 -4.9576 C 0 0 0 0 0 0 -9.1435 6.8971 -5.0041 C 0 0 0 0 0 0 -9.9700 7.1379 -3.8662 O 0 0 0 0 0 0 -9.2775 6.9377 -2.6344 C 0 0 0 0 0 0 -8.0548 7.8714 -2.5755 C 0 0 0 0 0 0 -3.7612 5.3535 -5.7844 N 0 0 0 0 0 0 -2.6530 4.6204 -5.8221 N 0 0 0 0 0 0 -2.0788 4.4163 -6.9497 C 0 0 0 0 0 0 -0.8495 3.6182 -7.0254 C 0 0 0 0 0 0 -0.1301 3.4030 -8.1710 C 0 0 0 0 0 0 0.9629 2.6132 -7.8443 N 0 0 0 0 0 0 1.6539 2.3090 -8.5139 H 0 0 0 0 0 0 0.9666 2.3039 -6.4950 C 0 0 0 0 0 0 -0.1886 2.9338 -5.9403 C 0 0 0 0 0 0 -0.4110 2.7563 -4.5512 C 0 0 0 0 0 0 0.4674 1.9895 -3.7583 C 0 0 0 0 0 0 1.6004 1.3859 -4.3347 C 0 0 0 0 0 0 1.8527 1.5441 -5.7102 C 0 0 0 0 0 0 1.6379 4.1045 -2.1058 H 0 0 0 0 0 0 2.1847 4.9648 -0.6477 H 0 0 0 0 0 0 3.3343 4.0805 -1.6441 H 0 0 0 0 0 0 -0.1100 4.5099 -0.5442 H 0 0 0 0 0 0 -2.6140 1.6886 1.5341 H 0 0 0 0 0 0 -0.7023 0.1193 1.7175 H 0 0 0 0 0 0 2.4737 0.9716 0.3518 H 0 0 0 0 0 0 -3.5123 3.7877 0.8983 H 0 0 0 0 0 0 -2.3867 5.1205 0.8068 H 0 0 0 0 0 0 -2.2005 4.8263 -1.6564 H 0 0 0 0 0 0 -3.2844 3.4380 -1.5916 H 0 0 0 0 0 0 -8.2452 8.8701 -4.9928 H 0 0 0 0 0 0 -7.3016 7.6830 -5.8433 H 0 0 0 0 0 0 -8.8349 5.8507 -5.0303 H 0 0 0 0 0 0 -9.7240 7.0813 -5.9082 H 0 0 0 0 0 0 -8.9752 5.8936 -2.5371 H 0 0 0 0 0 0 -9.9555 7.1518 -1.8080 H 0 0 0 0 0 0 -7.5398 7.7578 -1.6212 H 0 0 0 0 0 0 -8.3810 8.9110 -2.6130 H 0 0 0 0 0 0 -4.1734 5.7450 -6.6156 H 0 0 0 0 0 0 -2.4855 4.8334 -7.8722 H 0 0 0 0 0 0 -0.3049 3.7473 -9.1810 H 0 0 0 0 0 0 -1.2779 3.2135 -4.0952 H 0 0 0 0 0 0 0.2677 1.8616 -2.7028 H 0 0 0 0 0 0 2.2692 0.7989 -3.7203 H 0 0 0 0 0 0 2.7180 1.0784 -6.1559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 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 25 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 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 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC03994893 > -185.432 > 7.48052e-05 > 1 $$$$ ZINC03995537 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 12.0952 -4.3570 -1.3675 C 0 0 0 0 0 0 10.6984 -4.2012 -1.9335 C 0 0 0 0 0 0 10.2927 -4.9788 -3.0360 C 0 0 0 0 0 0 8.9932 -4.8362 -3.5599 C 0 0 0 0 0 0 8.1024 -3.9115 -2.9782 C 0 0 0 0 0 0 8.4917 -3.1278 -1.8737 C 0 0 0 0 0 0 9.8010 -3.2812 -1.3530 C 0 0 0 0 0 0 7.5541 -2.2531 -1.3707 O 0 0 0 0 0 0 7.9206 -1.4424 -0.2530 C 0 0 0 0 0 0 6.7456 -0.5455 0.1435 C 0 0 0 0 0 0 6.8521 0.2206 1.1007 O 0 0 0 0 0 0 5.6363 -0.6544 -0.6008 N 0 0 0 0 0 0 4.4992 0.0577 -0.4065 N 0 0 0 0 0 0 3.4706 -0.1172 -1.1676 C 0 0 0 0 0 0 3.4454 -1.1029 -2.3220 C 0 0 0 0 0 0 2.2586 0.6931 -0.8917 C 0 0 0 0 0 0 0.9841 0.2811 -1.3486 C 0 0 0 0 0 0 -0.1652 1.0465 -1.0707 C 0 0 0 0 0 0 -0.0656 2.2383 -0.3268 C 0 0 0 0 0 0 1.2007 2.6673 0.1197 C 0 0 0 0 0 0 2.3479 1.8992 -0.1552 C 0 0 0 0 0 0 -1.1810 2.9358 -0.0564 N 0 0 0 0 0 0 -1.5842 3.7818 1.3887 S 0 0 0 0 0 0 -0.6947 4.9516 1.4255 O 0 0 0 0 0 0 -3.0433 3.9449 1.3508 O 0 0 0 0 0 0 -1.1341 2.6427 2.7026 C 0 0 0 0 0 0 0.0287 2.9146 3.4547 C 0 0 0 0 0 0 0.4011 2.0630 4.5130 C 0 0 0 0 0 0 -0.3938 0.9436 4.8252 C 0 0 0 0 0 0 -1.5539 0.6715 4.0726 C 0 0 0 0 0 0 -1.9280 1.5103 2.9984 C 0 0 0 0 0 0 -3.1245 1.1802 2.2161 N 0 3 0 0 0 0 -4.1784 1.0596 2.8294 O 0 0 0 0 0 0 -2.9876 0.9484 1.0190 O 0 5 0 0 0 0 8.5577 -5.6688 -4.7481 C 0 0 0 0 0 0 12.7859 -4.7295 -2.1246 H 0 0 0 0 0 0 12.4771 -3.4013 -1.0074 H 0 0 0 0 0 0 12.0871 -5.0604 -0.5345 H 0 0 0 0 0 0 10.9791 -5.6855 -3.4807 H 0 0 0 0 0 0 7.1068 -3.7982 -3.3808 H 0 0 0 0 0 0 10.1408 -2.7029 -0.5075 H 0 0 0 0 0 0 8.7721 -0.8066 -0.4996 H 0 0 0 0 0 0 8.1858 -2.0634 0.6038 H 0 0 0 0 0 0 5.6434 -1.3143 -1.3645 H 0 0 0 0 0 0 3.1547 -0.5950 -3.2419 H 0 0 0 0 0 0 4.3984 -1.5884 -2.5233 H 0 0 0 0 0 0 2.7233 -1.8972 -2.1346 H 0 0 0 0 0 0 0.8630 -0.6321 -1.9104 H 0 0 0 0 0 0 -1.1263 0.6993 -1.4231 H 0 0 0 0 0 0 1.3111 3.5902 0.6703 H 0 0 0 0 0 0 3.3049 2.2523 0.2035 H 0 0 0 0 0 0 -2.0156 2.6055 -0.5172 H 0 0 0 0 0 0 0.6295 3.7820 3.2203 H 0 0 0 0 0 0 1.2925 2.2731 5.0881 H 0 0 0 0 0 0 -0.1124 0.2923 5.6414 H 0 0 0 0 0 0 -2.1619 -0.1900 4.3103 H 0 0 0 0 0 0 8.7977 -5.1518 -5.6775 H 0 0 0 0 0 0 9.0628 -6.6353 -4.7522 H 0 0 0 0 0 0 7.4832 -5.8523 -4.7237 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 39 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 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 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 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 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M CHG 2 32 1 34 -1 M END > ZINC03995537 > -18.8247 > 5.68544e-05 > 1 $$$$ ZINC03997165 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 3.2616 -0.2724 -4.8718 C 0 0 0 0 0 0 1.8369 -0.0355 -4.3580 C 0 0 0 0 0 0 1.6198 -0.6142 -2.9535 C 0 0 0 0 0 0 0.2014 -0.3533 -2.4225 C 0 0 0 0 0 0 0.0104 -0.8752 -1.0748 N 0 0 0 0 0 0 -0.1400 -2.2184 -0.7435 C 0 0 0 0 0 0 -0.1519 -3.4078 -1.4991 C 0 0 0 0 0 0 -0.3346 -4.6392 -0.8336 C 0 0 0 0 0 0 -0.4997 -4.6577 0.5678 C 0 0 0 0 0 0 -0.4924 -3.4669 1.3199 C 0 0 0 0 0 0 -0.3111 -2.2310 0.6720 C 0 0 0 0 0 0 -0.2878 -0.9534 1.1885 N 0 0 0 0 0 0 -0.0732 -0.2031 0.1060 C 0 0 0 0 0 0 0.0656 1.2895 0.2056 C 0 0 0 0 0 0 1.5267 1.7993 0.1983 C 0 0 1 0 0 0 1.9907 1.4177 -0.7089 H 0 0 0 0 0 0 1.5878 3.3222 0.0993 C 0 0 0 0 0 0 1.2392 3.9520 -1.1149 C 0 0 0 0 0 0 1.2709 5.3550 -1.2242 C 0 0 0 0 0 0 1.6534 6.1380 -0.1194 C 0 0 0 0 0 0 2.0089 5.5181 1.0933 C 0 0 0 0 0 0 1.9780 4.1130 1.2096 C 0 0 0 0 0 0 2.4178 3.4629 2.5141 C 0 0 0 0 0 0 2.0211 1.9818 2.6235 C 0 0 0 0 0 0 2.2893 1.2902 1.3549 N 0 0 2 0 0 0 3.7983 0.4830 1.1022 S 0 0 0 0 0 0 4.2130 -0.0882 2.3921 O 0 0 0 0 0 0 3.6431 -0.3729 -0.0828 O 0 0 0 0 0 0 4.9176 1.8212 0.6847 C 0 0 0 0 0 0 4.8970 2.3689 -0.6133 C 0 0 0 0 0 0 5.7632 3.4325 -0.9368 C 0 0 0 0 0 0 6.6520 3.9364 0.0346 C 0 0 0 0 0 0 6.6804 3.3765 1.3283 C 0 0 0 0 0 0 5.8131 2.3144 1.6546 C 0 0 0 0 0 0 -0.7564 -6.2044 1.4216 S 0 0 0 0 0 0 -0.4460 -7.3302 0.5316 O 0 0 0 0 0 0 -0.1778 -6.0956 2.7664 O 0 0 0 0 0 0 -2.4354 -6.1858 1.6354 N 0 0 0 0 0 0 3.3928 0.1485 -5.8690 H 0 0 0 0 0 0 4.0005 0.1897 -4.2160 H 0 0 0 0 0 0 3.4883 -1.3377 -4.9294 H 0 0 0 0 0 0 1.1241 -0.4809 -5.0533 H 0 0 0 0 0 0 1.6333 1.0360 -4.3502 H 0 0 0 0 0 0 2.3550 -0.1849 -2.2756 H 0 0 0 0 0 0 1.8190 -1.6866 -2.9666 H 0 0 0 0 0 0 -0.5321 -0.8303 -3.0741 H 0 0 0 0 0 0 -0.0200 0.7116 -2.4510 H 0 0 0 0 0 0 -0.0174 -3.3755 -2.5691 H 0 0 0 0 0 0 -0.3482 -5.5738 -1.3795 H 0 0 0 0 0 0 -0.6062 -3.5036 2.3916 H 0 0 0 0 0 0 -0.4997 1.7450 -0.6050 H 0 0 0 0 0 0 -0.4436 1.6231 1.1090 H 0 0 0 0 0 0 0.9451 3.3605 -1.9699 H 0 0 0 0 0 0 1.0023 5.8319 -2.1559 H 0 0 0 0 0 0 1.6804 7.2149 -0.2035 H 0 0 0 0 0 0 2.3149 6.1266 1.9323 H 0 0 0 0 0 0 1.9973 4.0154 3.3551 H 0 0 0 0 0 0 3.4993 3.5663 2.5929 H 0 0 0 0 0 0 0.9602 1.8969 2.8561 H 0 0 0 0 0 0 2.5468 1.4945 3.4453 H 0 0 0 0 0 0 4.2158 1.9714 -1.3506 H 0 0 0 0 0 0 5.7459 3.8602 -1.9290 H 0 0 0 0 0 0 7.3171 4.7513 -0.2149 H 0 0 0 0 0 0 7.3674 3.7599 2.0691 H 0 0 0 0 0 0 5.8260 1.8769 2.6425 H 0 0 0 0 0 0 -2.6564 -5.4805 2.3328 H 0 0 0 0 0 0 -2.7194 -7.1098 1.9493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 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 48 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 50 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 14 51 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 25 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 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 24 60 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 35 37 2 0 0 0 35 38 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC03997165 > 15_S_25_17_14_16 > -20.2858 > 5.23126e-05 > 1 > 15_S_25_17_14_16 > 25_S_26_15_24 $$$$ ZINC03997165 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -0.8901 -0.2793 -6.4555 C 0 0 0 0 0 0 -1.3881 -0.0562 -5.0228 C 0 0 0 0 0 0 -0.4039 -0.5828 -3.9701 C 0 0 0 0 0 0 -0.9082 -0.3564 -2.5375 C 0 0 0 0 0 0 0.0466 -0.8562 -1.5371 N 0 0 0 0 0 0 0.0219 -2.2100 -1.1884 C 0 0 0 0 0 0 -0.7701 -3.2773 -1.6134 C 0 0 0 0 0 0 -0.5062 -4.5369 -1.0255 C 0 0 0 0 0 0 0.5138 -4.6852 -0.0629 C 0 0 0 0 0 0 1.3079 -3.6044 0.3668 C 0 0 0 0 0 0 1.0400 -2.3748 -0.2235 C 0 0 0 0 0 0 1.0176 -0.1933 -0.8397 C 0 0 0 0 0 0 1.3400 1.2745 -0.9611 C 0 0 0 0 0 0 2.4511 1.7940 -0.0136 C 0 0 1 0 0 0 3.3441 1.2012 -0.2130 H 0 0 0 0 0 0 2.8478 3.2338 -0.3328 C 0 0 0 0 0 0 3.5189 3.5159 -1.5430 C 0 0 0 0 0 0 3.8831 4.8367 -1.8656 C 0 0 0 0 0 0 3.5814 5.8861 -0.9789 C 0 0 0 0 0 0 2.9196 5.6146 0.2327 C 0 0 0 0 0 0 2.5505 4.2938 0.5609 C 0 0 0 0 0 0 1.8778 4.0221 1.8966 C 0 0 0 0 0 0 1.1792 2.6551 1.9464 C 0 0 0 0 0 0 2.0654 1.6111 1.4032 N 0 0 2 0 0 0 3.0834 0.7063 2.4665 S 0 0 0 0 0 0 2.2898 0.4242 3.6686 O 0 0 0 0 0 0 3.5966 -0.4096 1.6538 O 0 0 0 0 0 0 4.4184 1.8361 2.8708 C 0 0 0 0 0 0 5.4055 2.1306 1.9092 C 0 0 0 0 0 0 6.4369 3.0379 2.2240 C 0 0 0 0 0 0 6.4810 3.6395 3.4980 C 0 0 0 0 0 0 5.4974 3.3350 4.4607 C 0 0 0 0 0 0 4.4630 2.4302 4.1480 C 0 0 0 0 0 0 0.8149 -6.2873 0.6624 S 0 0 0 0 0 0 -0.3978 -7.0925 0.4821 O 0 0 0 0 0 0 2.1365 -6.7533 0.2325 O 0 0 0 0 0 0 0.9278 -5.9224 2.3161 N 0 0 0 0 0 0 -1.6083 0.1055 -7.1808 H 0 0 0 0 0 0 0.0580 0.2302 -6.6311 H 0 0 0 0 0 0 -0.7454 -1.3392 -6.6672 H 0 0 0 0 0 0 -2.3566 -0.5433 -4.9015 H 0 0 0 0 0 0 -1.5599 1.0100 -4.8670 H 0 0 0 0 0 0 0.5601 -0.0889 -4.1016 H 0 0 0 0 0 0 -0.2293 -1.6455 -4.1424 H 0 0 0 0 0 0 -1.8768 -0.8321 -2.3763 H 0 0 0 0 0 0 -1.0631 0.7086 -2.3582 H 0 0 0 0 0 0 -1.5454 -3.1561 -2.3576 H 0 0 0 0 0 0 -1.0803 -5.4134 -1.3063 H 0 0 0 0 0 0 2.0791 -3.7673 1.1087 H 0 0 0 0 0 0 1.6345 1.4526 -1.9958 H 0 0 0 0 0 0 0.4257 1.8490 -0.8138 H 0 0 0 0 0 0 3.7624 2.7236 -2.2359 H 0 0 0 0 0 0 4.3962 5.0483 -2.7933 H 0 0 0 0 0 0 3.8637 6.9002 -1.2251 H 0 0 0 0 0 0 2.7050 6.4274 0.9125 H 0 0 0 0 0 0 1.1537 4.8110 2.1058 H 0 0 0 0 0 0 2.6351 4.0909 2.6775 H 0 0 0 0 0 0 0.2637 2.6917 1.3562 H 0 0 0 0 0 0 0.8755 2.4138 2.9661 H 0 0 0 0 0 0 5.3703 1.6671 0.9356 H 0 0 0 0 0 0 7.1951 3.2739 1.4904 H 0 0 0 0 0 0 7.2740 4.3344 3.7389 H 0 0 0 0 0 0 5.5382 3.7952 5.4381 H 0 0 0 0 0 0 3.7051 2.1935 4.8811 H 0 0 0 0 0 0 -0.0117 -5.8595 2.7049 H 0 0 0 0 0 0 1.4326 -6.6827 2.7715 H 0 0 0 0 0 0 1.6281 -1.1249 -0.0499 N 0 3 0 0 0 0 2.3934 -0.9009 0.5963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 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 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 67 1 0 0 0 12 13 1 0 0 0 12 67 2 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 24 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03997165 > 14_S_24_16_13_15 > -12.4406 > 8.93951e-05 > 1 > 14_S_24_16_13_15 > 24_S_25_14_23 $$$$ ZINC03997167 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -5.0461 -2.6573 0.7366 C 0 0 0 0 0 0 -3.8740 -2.9449 -0.2085 C 0 0 0 0 0 0 -3.4794 -1.7162 -1.0386 C 0 0 0 0 0 0 -2.2853 -1.9915 -1.9661 C 0 0 0 0 0 0 -1.8921 -0.8118 -2.7271 N 0 0 0 0 0 0 -2.5833 -0.2856 -3.8142 C 0 0 0 0 0 0 -3.7685 -0.6556 -4.4807 C 0 0 0 0 0 0 -4.2027 0.1136 -5.5819 C 0 0 0 0 0 0 -3.4480 1.2330 -5.9926 C 0 0 0 0 0 0 -2.2610 1.5975 -5.3278 C 0 0 0 0 0 0 -1.8144 0.8416 -4.2281 C 0 0 0 0 0 0 -0.6899 0.9926 -3.4457 N 0 0 0 0 0 0 -0.8087 -0.0036 -2.5657 C 0 0 0 0 0 0 0.2013 -0.2037 -1.4717 C 0 0 0 0 0 0 -0.2269 0.3552 -0.0937 C 0 0 1 0 0 0 -1.1789 -0.1095 0.1545 H 0 0 0 0 0 0 0.7483 -0.0596 1.0062 C 0 0 0 0 0 0 0.7812 -1.4050 1.4317 C 0 0 0 0 0 0 1.6832 -1.8139 2.4320 C 0 0 0 0 0 0 2.5580 -0.8785 3.0150 C 0 0 0 0 0 0 2.5277 0.4665 2.6014 C 0 0 0 0 0 0 1.6272 0.8821 1.5987 C 0 0 0 0 0 0 1.5751 2.3520 1.2059 C 0 0 0 0 0 0 0.8133 2.6083 -0.1045 C 0 0 0 0 0 0 -0.4248 1.8173 -0.1343 N 0 0 2 0 0 0 -1.9102 2.4998 0.4325 S 0 0 0 0 0 0 -1.9020 3.9267 0.0771 O 0 0 0 0 0 0 -2.9966 1.6196 -0.0211 O 0 0 0 0 0 0 -1.7769 2.3546 2.2153 C 0 0 0 0 0 0 -2.0092 1.1105 2.8332 C 0 0 0 0 0 0 -1.8823 0.9899 4.2311 C 0 0 0 0 0 0 -1.5328 2.1145 5.0087 C 0 0 0 0 0 0 -1.3186 3.3629 4.3859 C 0 0 0 0 0 0 -1.4424 3.4844 2.9874 C 0 0 0 0 0 0 -1.3989 1.9828 6.5116 C 0 0 0 0 0 0 -3.9699 2.2014 -7.3986 S 0 0 0 0 0 0 -5.3467 1.8516 -7.7699 O 0 0 0 0 0 0 -3.5529 3.5929 -7.1865 O 0 0 0 0 0 0 -2.9566 1.5925 -8.6101 N 0 0 0 0 0 0 -4.8010 -1.8599 1.4392 H 0 0 0 0 0 0 -5.9340 -2.3508 0.1824 H 0 0 0 0 0 0 -5.3070 -3.5429 1.3168 H 0 0 0 0 0 0 -4.1403 -3.7677 -0.8735 H 0 0 0 0 0 0 -3.0182 -3.2843 0.3763 H 0 0 0 0 0 0 -3.2449 -0.8939 -0.3654 H 0 0 0 0 0 0 -4.3359 -1.3831 -1.6263 H 0 0 0 0 0 0 -2.5411 -2.7790 -2.6763 H 0 0 0 0 0 0 -1.4425 -2.3689 -1.3906 H 0 0 0 0 0 0 -4.3367 -1.5105 -4.1487 H 0 0 0 0 0 0 -5.1086 -0.1383 -6.1181 H 0 0 0 0 0 0 -1.7060 2.4647 -5.6485 H 0 0 0 0 0 0 1.1417 0.2486 -1.7842 H 0 0 0 0 0 0 0.4258 -1.2660 -1.3976 H 0 0 0 0 0 0 0.1128 -2.1312 0.9921 H 0 0 0 0 0 0 1.7044 -2.8452 2.7535 H 0 0 0 0 0 0 3.2487 -1.1911 3.7848 H 0 0 0 0 0 0 3.1929 1.1810 3.0647 H 0 0 0 0 0 0 1.1086 2.9014 2.0226 H 0 0 0 0 0 0 2.5903 2.7408 1.1188 H 0 0 0 0 0 0 1.4329 2.3290 -0.9559 H 0 0 0 0 0 0 0.5944 3.6692 -0.2298 H 0 0 0 0 0 0 -2.2798 0.2566 2.2307 H 0 0 0 0 0 0 -2.0548 0.0324 4.7015 H 0 0 0 0 0 0 -1.0602 4.2310 4.9755 H 0 0 0 0 0 0 -1.2792 4.4353 2.5014 H 0 0 0 0 0 0 -2.3684 2.1248 6.9897 H 0 0 0 0 0 0 -1.0231 0.9957 6.7829 H 0 0 0 0 0 0 -0.7073 2.7257 6.9101 H 0 0 0 0 0 0 -2.0121 1.9181 -8.4239 H 0 0 0 0 0 0 -3.2933 1.9430 -9.5027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 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 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 51 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 14 52 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 25 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 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 38 2 0 0 0 36 39 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC03997167 > 15_S_25_17_14_16 > -22.6919 > 7.74313e-05 > 1 > 15_S_25_17_14_16 > 25_S_26_15_24 $$$$ ZINC03997167 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -3.3113 -6.0899 -2.3776 C 0 0 0 0 0 0 -2.2398 -5.0654 -2.7681 C 0 0 0 0 0 0 -2.6975 -3.6193 -2.5362 C 0 0 0 0 0 0 -1.6200 -2.5981 -2.9290 C 0 0 0 0 0 0 -2.0656 -1.2166 -2.6941 N 0 0 0 0 0 0 -2.8379 -0.5749 -3.6671 C 0 0 0 0 0 0 -3.3187 -0.9875 -4.9104 C 0 0 0 0 0 0 -4.0831 -0.0461 -5.6394 C 0 0 0 0 0 0 -4.3380 1.2382 -5.1155 C 0 0 0 0 0 0 -3.8470 1.6523 -3.8621 C 0 0 0 0 0 0 -3.1022 0.7149 -3.1560 C 0 0 0 0 0 0 -1.8464 -0.3912 -1.6267 C 0 0 0 0 0 0 -1.0628 -0.7449 -0.3882 C 0 0 0 0 0 0 -0.9111 0.3934 0.6526 C 0 0 1 0 0 0 -1.9171 0.7100 0.9289 H 0 0 0 0 0 0 -0.2770 -0.0998 1.9513 C 0 0 0 0 0 0 -0.9970 -0.9874 2.7810 C 0 0 0 0 0 0 -0.4290 -1.4658 3.9766 C 0 0 0 0 0 0 0.8632 -1.0578 4.3540 C 0 0 0 0 0 0 1.5859 -0.1680 3.5382 C 0 0 0 0 0 0 1.0231 0.3132 2.3381 C 0 0 0 0 0 0 1.8065 1.3093 1.4988 C 0 0 0 0 0 0 1.2761 1.4272 0.0622 C 0 0 0 0 0 0 -0.1922 1.5485 0.0706 N 0 0 2 0 0 0 -0.9266 3.1126 0.0692 S 0 0 0 0 0 0 -0.1418 3.9439 -0.8516 O 0 0 0 0 0 0 -2.3532 2.8698 -0.2050 O 0 0 0 0 0 0 -0.7156 3.7021 1.7510 C 0 0 0 0 0 0 -1.4905 3.1519 2.7907 C 0 0 0 0 0 0 -1.2997 3.5973 4.1135 C 0 0 0 0 0 0 -0.3410 4.5943 4.3926 C 0 0 0 0 0 0 0.4230 5.1507 3.3448 C 0 0 0 0 0 0 0.2362 4.7048 2.0214 C 0 0 0 0 0 0 -0.1396 5.0738 5.8157 C 0 0 0 0 0 0 -5.3004 2.4022 -6.0654 S 0 0 0 0 0 0 -5.2493 1.9808 -7.4694 O 0 0 0 0 0 0 -6.5652 2.6437 -5.3649 O 0 0 0 0 0 0 -4.3807 3.8232 -5.9393 N 0 0 0 0 0 0 -3.5725 -6.0099 -1.3218 H 0 0 0 0 0 0 -4.2235 -5.9549 -2.9598 H 0 0 0 0 0 0 -2.9581 -7.1071 -2.5518 H 0 0 0 0 0 0 -1.9756 -5.2070 -3.8170 H 0 0 0 0 0 0 -1.3327 -5.2620 -2.1945 H 0 0 0 0 0 0 -2.9588 -3.4902 -1.4848 H 0 0 0 0 0 0 -3.6111 -3.4371 -3.1034 H 0 0 0 0 0 0 -1.3301 -2.7073 -3.9752 H 0 0 0 0 0 0 -0.7129 -2.7671 -2.3469 H 0 0 0 0 0 0 -3.1245 -1.9769 -5.3013 H 0 0 0 0 0 0 -4.4909 -0.2949 -6.6132 H 0 0 0 0 0 0 -4.0686 2.6487 -3.5017 H 0 0 0 0 0 0 -0.0805 -1.1111 -0.6858 H 0 0 0 0 0 0 -1.5643 -1.5948 0.0756 H 0 0 0 0 0 0 -1.9921 -1.3098 2.5107 H 0 0 0 0 0 0 -0.9835 -2.1454 4.6085 H 0 0 0 0 0 0 1.2985 -1.4225 5.2739 H 0 0 0 0 0 0 2.5727 0.1496 3.8452 H 0 0 0 0 0 0 1.7692 2.2769 1.9991 H 0 0 0 0 0 0 2.8581 1.0191 1.4781 H 0 0 0 0 0 0 1.5598 0.5411 -0.5053 H 0 0 0 0 0 0 1.7321 2.2763 -0.4490 H 0 0 0 0 0 0 -2.2237 2.3901 2.5767 H 0 0 0 0 0 0 -1.8904 3.1721 4.9130 H 0 0 0 0 0 0 1.1534 5.9206 3.5520 H 0 0 0 0 0 0 0.8212 5.1260 1.2165 H 0 0 0 0 0 0 -0.8279 5.8892 6.0404 H 0 0 0 0 0 0 -0.3190 4.2679 6.5283 H 0 0 0 0 0 0 0.8784 5.4338 5.9684 H 0 0 0 0 0 0 -3.6310 3.7932 -6.6284 H 0 0 0 0 0 0 -4.9941 4.6129 -6.1400 H 0 0 0 0 0 0 -2.4902 0.7797 -1.9073 N 0 3 0 0 0 0 -2.4819 1.5914 -1.2790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 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 48 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 11 70 1 0 0 0 12 13 1 0 0 0 12 70 2 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 24 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 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 36 2 0 0 0 35 37 2 0 0 0 35 38 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 70 71 1 0 0 0 M CHG 1 70 1 M END > ZINC03997167 > 14_S_24_16_13_15 > -15.2525 > 9.64748e-05 > 1 > 14_S_24_16_13_15 > 24_S_25_14_23 $$$$ ZINC03997755 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.0137 2.6598 4.3559 C 0 0 0 0 0 0 0.3086 2.6463 2.8701 C 0 0 0 0 0 0 1.6415 2.5535 2.4146 C 0 0 0 0 0 0 1.9158 2.5405 1.0325 C 0 0 0 0 0 0 0.8538 2.6190 0.1105 C 0 0 0 0 0 0 -0.4771 2.7253 0.5583 C 0 0 0 0 0 0 -0.7498 2.7365 1.9406 C 0 0 0 0 0 0 1.1941 2.5470 -1.6477 S 0 0 0 0 0 0 2.6192 2.8257 -1.8749 O 0 0 0 0 0 0 0.1567 3.3029 -2.3641 O 0 0 0 0 0 0 0.9569 0.8827 -2.0237 N 0 0 1 0 0 0 -0.3081 0.3171 -1.8386 N 0 0 0 0 0 0 -0.3401 -0.5596 -0.8934 C 0 0 0 0 0 0 0.8016 -1.0174 -0.0078 C 0 0 0 0 0 0 0.1338 -2.0393 0.8905 C 0 0 0 0 0 0 0.6711 -2.7409 1.8298 N 0 0 0 0 0 0 2.0364 -2.4891 1.9941 N 0 0 2 0 0 0 3.1698 -3.7265 1.6043 S 0 0 0 0 0 0 4.5049 -3.1476 1.8107 O 0 0 0 0 0 0 2.7543 -4.9357 2.3296 O 0 0 0 0 0 0 2.9046 -3.9826 -0.1496 C 0 0 0 0 0 0 1.8619 -4.8254 -0.5804 C 0 0 0 0 0 0 1.6234 -4.9923 -1.9589 C 0 0 0 0 0 0 2.4306 -4.3204 -2.9019 C 0 0 0 0 0 0 3.4829 -3.4877 -2.4636 C 0 0 0 0 0 0 3.7217 -3.3184 -1.0851 C 0 0 0 0 0 0 2.1736 -4.5020 -4.3836 C 0 0 0 0 0 0 -1.2750 -2.1428 0.5339 C 0 0 0 0 0 0 -1.5541 -1.2713 -0.5161 C 0 0 0 0 0 0 -2.8504 -1.1712 -1.0558 C 0 0 0 0 0 0 -3.8688 -1.9821 -0.5061 C 0 0 0 0 0 0 -3.5846 -2.8697 0.5597 C 0 0 0 0 0 0 -2.2783 -2.9579 1.0913 C 0 0 0 0 0 0 -0.0259 3.6860 4.7222 H 0 0 0 0 0 0 -0.9439 2.1827 4.5670 H 0 0 0 0 0 0 0.7841 2.1261 4.9133 H 0 0 0 0 0 0 2.4577 2.4921 3.1206 H 0 0 0 0 0 0 2.9321 2.4631 0.6737 H 0 0 0 0 0 0 -1.2774 2.7841 -0.1655 H 0 0 0 0 0 0 -1.7724 2.8140 2.2817 H 0 0 0 0 0 0 1.2727 0.7315 -2.9806 H 0 0 0 0 0 0 1.5969 -1.4645 -0.6017 H 0 0 0 0 0 0 1.2086 -0.1950 0.5780 H 0 0 0 0 0 0 2.2248 -2.1833 2.9477 H 0 0 0 0 0 0 1.2464 -5.3257 0.1537 H 0 0 0 0 0 0 0.8198 -5.6364 -2.2869 H 0 0 0 0 0 0 4.1103 -2.9763 -3.1799 H 0 0 0 0 0 0 4.5204 -2.6780 -0.7395 H 0 0 0 0 0 0 2.7163 -5.3714 -4.7558 H 0 0 0 0 0 0 1.1112 -4.6510 -4.5790 H 0 0 0 0 0 0 2.4986 -3.6274 -4.9480 H 0 0 0 0 0 0 -3.0575 -0.4908 -1.8696 H 0 0 0 0 0 0 -4.8723 -1.9239 -0.9033 H 0 0 0 0 0 0 -4.3724 -3.4849 0.9708 H 0 0 0 0 0 0 -2.0515 -3.6323 1.9049 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 8 1 0 0 0 6 7 1 0 0 0 6 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 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 13 29 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 28 1 0 0 0 16 17 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 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 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 33 55 1 0 0 0 M END > ZINC03997755 > 45.2055 > 6.64699e-05 > 1 > 11_R_8_12_41 > 17_R_18_16_44 $$$$ ZINC03997900 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -10.0744 -0.8357 1.1862 C 0 0 0 0 0 0 -10.4385 -2.1963 0.6165 C 0 0 0 0 0 0 -9.6306 -2.8915 -0.1137 N 0 0 0 0 0 0 -8.3916 -2.4321 -0.4138 N 0 0 0 0 0 0 -7.4949 -3.0865 -1.1661 C 0 0 0 0 0 0 -7.7087 -4.1886 -1.6674 O 0 0 0 0 0 0 -6.1461 -2.4031 -1.3936 C 0 0 0 0 0 0 -5.9864 -0.7494 -0.6304 S 0 0 0 0 0 0 -4.3362 -0.3683 -1.1288 C 0 0 0 0 0 0 -3.5460 -1.1638 -1.8528 N 0 0 0 0 0 0 -2.3395 -0.4898 -1.9831 N 0 0 0 0 0 0 -2.4760 0.6778 -1.3392 C 0 0 0 0 0 0 -3.7077 0.7710 -0.8004 N 0 0 0 0 0 0 -4.2218 1.8216 -0.0089 C 0 0 0 0 0 0 -3.6686 2.0848 1.2612 C 0 0 0 0 0 0 -4.1698 3.1409 2.0465 C 0 0 0 0 0 0 -5.2335 3.9471 1.5698 C 0 0 0 0 0 0 -5.7789 3.6738 0.2997 C 0 0 0 0 0 0 -5.2795 2.6207 -0.4894 C 0 0 0 0 0 0 -5.7843 4.9976 2.2690 O 0 0 0 0 0 0 -5.2399 5.3159 3.5416 C 0 0 0 0 0 0 -1.3972 1.6638 -1.2505 C 0 0 0 0 0 0 -1.6474 3.0442 -1.4070 C 0 0 0 0 0 0 -0.5948 3.9739 -1.3025 C 0 0 0 0 0 0 0.7235 3.5477 -1.0485 C 0 0 0 0 0 0 0.9757 2.1613 -0.9008 C 0 0 0 0 0 0 -0.0777 1.2312 -1.0026 C 0 0 0 0 0 0 1.6886 4.5263 -0.9621 O 0 0 0 0 0 0 3.0330 4.1238 -0.7442 C 0 0 0 0 0 0 -11.7837 -2.7622 0.9068 C 0 0 0 0 0 0 -12.7184 -2.0550 1.7033 C 0 0 0 0 0 0 -13.9911 -2.5936 1.9763 C 0 0 0 0 0 0 -14.3537 -3.8487 1.4586 C 0 0 0 0 0 0 -13.4407 -4.5672 0.6656 C 0 0 0 0 0 0 -12.1686 -4.0272 0.3936 C 0 0 0 0 0 0 -15.5879 -4.3577 1.7305 O 0 0 0 0 0 0 -10.7701 -0.0769 0.8275 H 0 0 0 0 0 0 -10.1290 -0.8544 2.2748 H 0 0 0 0 0 0 -9.0759 -0.4864 0.9314 H 0 0 0 0 0 0 -8.1396 -1.5296 -0.0389 H 0 0 0 0 0 0 -5.9846 -2.3204 -2.4689 H 0 0 0 0 0 0 -5.3658 -3.0571 -1.0030 H 0 0 0 0 0 0 -2.8549 1.4812 1.6372 H 0 0 0 0 0 0 -3.7192 3.3125 3.0120 H 0 0 0 0 0 0 -6.5898 4.2835 -0.0719 H 0 0 0 0 0 0 -5.7118 2.4308 -1.4614 H 0 0 0 0 0 0 -5.7728 6.1711 3.9570 H 0 0 0 0 0 0 -5.3515 4.4868 4.2416 H 0 0 0 0 0 0 -4.1863 5.5887 3.4679 H 0 0 0 0 0 0 -2.6458 3.3996 -1.6132 H 0 0 0 0 0 0 -0.7975 5.0282 -1.4224 H 0 0 0 0 0 0 1.9685 1.7838 -0.7101 H 0 0 0 0 0 0 0.1275 0.1756 -0.8913 H 0 0 0 0 0 0 3.1445 3.6058 0.2092 H 0 0 0 0 0 0 3.3926 3.4818 -1.5496 H 0 0 0 0 0 0 3.6725 5.0060 -0.7162 H 0 0 0 0 0 0 -12.4821 -1.0888 2.1208 H 0 0 0 0 0 0 -14.6922 -2.0416 2.5854 H 0 0 0 0 0 0 -13.7002 -5.5332 0.2585 H 0 0 0 0 0 0 -11.4882 -4.6024 -0.2189 H 0 0 0 0 0 0 -15.7442 -5.2042 1.3412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 7 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 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 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 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 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 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 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03997900 > 17.9318 > 5.58709e-05 > 1 $$$$ ZINC04000720 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -2.1650 0.5909 -2.4711 C 0 0 0 0 0 0 -3.0309 -0.5216 -2.6510 O 0 0 0 0 0 0 -3.9265 -0.4795 -3.7004 C 0 0 0 0 0 0 -4.2237 0.6800 -4.4513 C 0 0 0 0 0 0 -5.1379 0.6270 -5.5293 C 0 0 0 0 0 0 -5.7924 -0.5869 -5.8250 C 0 0 0 0 0 0 -5.5170 -1.7584 -5.0763 C 0 0 0 0 0 0 -4.5787 -1.6834 -4.0234 C 0 0 0 0 0 0 -4.2665 -2.7815 -3.2811 O 0 0 0 0 0 0 -6.1058 -2.9826 -5.3178 O 0 0 0 0 0 0 -7.0847 -3.0747 -6.3412 C 0 0 0 0 0 0 -5.4307 1.8273 -6.3436 C 0 0 0 0 0 0 -4.5498 2.6389 -6.8256 N 0 0 0 0 0 0 -3.2400 2.2940 -6.7471 N 0 0 0 0 0 0 -2.2215 3.1395 -6.5468 C 0 0 0 0 0 0 -2.2953 4.3645 -6.6121 O 0 0 0 0 0 0 -0.9889 2.4404 -6.0615 C 0 0 0 0 0 0 -0.3061 2.9293 -4.9285 C 0 0 0 0 0 0 0.7615 2.1964 -4.3751 C 0 0 0 0 0 0 1.1729 0.9839 -4.9665 C 0 0 0 0 0 0 0.5474 0.5387 -6.1493 C 0 0 0 0 0 0 -0.5344 1.2586 -6.6903 C 0 0 0 0 0 0 2.2644 0.1549 -4.3103 C 0 0 0 0 0 0 1.8513 -0.4796 -3.0662 N 0 0 0 0 0 0 0.8855 -1.4102 -2.9089 C 0 0 0 0 0 0 0.0993 -2.0649 -3.8818 C 0 0 0 0 0 0 -0.8693 -3.0155 -3.4906 C 0 0 0 0 0 0 -1.0636 -3.3309 -2.1273 C 0 0 0 0 0 0 -0.2921 -2.7006 -1.1288 C 0 0 0 0 0 0 0.6610 -1.7609 -1.5652 C 0 0 0 0 0 0 1.4997 -1.0637 -0.6907 C 0 0 0 0 0 0 1.4029 -1.2889 0.6936 C 0 0 0 0 0 0 0.4551 -2.2235 1.1684 C 0 0 0 0 0 0 -0.3819 -2.9212 0.2648 C 0 0 0 0 0 0 2.5633 0.0295 -1.5851 S 0 0 0 0 0 0 3.9525 -0.4502 -1.5867 O 0 0 0 0 0 0 2.1827 1.4333 -1.3724 O 0 0 0 0 0 0 -1.4534 0.3722 -1.6752 H 0 0 0 0 0 0 -1.5919 0.7942 -3.3759 H 0 0 0 0 0 0 -2.7149 1.4869 -2.1811 H 0 0 0 0 0 0 -3.7593 1.6249 -4.2106 H 0 0 0 0 0 0 -6.4958 -0.6045 -6.6435 H 0 0 0 0 0 0 -3.6452 -2.5121 -2.6186 H 0 0 0 0 0 0 -7.9322 -2.4169 -6.1437 H 0 0 0 0 0 0 -6.6625 -2.8402 -7.3192 H 0 0 0 0 0 0 -7.4638 -4.0958 -6.3832 H 0 0 0 0 0 0 -6.4808 2.0429 -6.5453 H 0 0 0 0 0 0 -3.0602 1.3185 -6.5674 H 0 0 0 0 0 0 -0.6345 3.8442 -4.4542 H 0 0 0 0 0 0 1.2480 2.5560 -3.4790 H 0 0 0 0 0 0 0.8734 -0.3724 -6.6298 H 0 0 0 0 0 0 -1.0227 0.8897 -7.5813 H 0 0 0 0 0 0 2.6238 -0.6127 -4.9960 H 0 0 0 0 0 0 3.1199 0.8036 -4.1127 H 0 0 0 0 0 0 0.2299 -1.8499 -4.9298 H 0 0 0 0 0 0 -1.4715 -3.5072 -4.2419 H 0 0 0 0 0 0 -1.8077 -4.0654 -1.8523 H 0 0 0 0 0 0 2.0485 -0.7494 1.3711 H 0 0 0 0 0 0 0.3696 -2.4079 2.2300 H 0 0 0 0 0 0 -1.0987 -3.6335 0.6485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 48 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 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 35 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 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 37 2 0 0 0 M END > ZINC04000720 > 44.0709 > 0.000108321 > 1 $$$$ ZINC04000963 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -5.6423 -3.7651 -3.7430 C 0 0 0 0 0 0 -6.8739 -3.0093 -3.2727 C 0 0 0 0 0 0 -6.8405 -2.1341 -2.3227 N 0 0 0 0 0 0 -5.6823 -1.8389 -1.6863 N 0 0 0 0 0 0 -5.5704 -0.9542 -0.6830 C 0 0 0 0 0 0 -6.5226 -0.3145 -0.2404 O 0 0 0 0 0 0 -4.1816 -0.7407 -0.0797 C 0 0 0 0 0 0 -2.9066 -1.8980 -0.6764 S 0 0 0 0 0 0 -1.4234 -1.3051 0.2198 C 0 0 0 0 0 0 -1.4447 -0.3093 1.0550 N 0 0 0 0 0 0 -0.2691 0.0615 1.7128 C 0 0 0 0 0 0 -0.2972 1.1425 2.6173 C 0 0 0 0 0 0 0.8744 1.5315 3.2954 C 0 0 0 0 0 0 2.0811 0.8408 3.0728 C 0 0 0 0 0 0 2.1153 -0.2399 2.1703 C 0 0 0 0 0 0 0.9404 -0.6295 1.4904 C 0 0 0 0 0 0 0.9393 -1.7731 0.5186 C 0 0 0 0 0 0 1.9838 -2.3987 0.3107 O 0 0 0 0 0 0 -0.2489 -2.0530 -0.0868 N 0 0 0 0 0 0 -0.2663 -3.1055 -1.0525 C 0 0 0 0 0 0 -0.4221 -4.4470 -0.6397 C 0 0 0 0 0 0 -0.4693 -5.4813 -1.5942 C 0 0 0 0 0 0 -0.3602 -5.1888 -2.9766 C 0 0 0 0 0 0 -0.1976 -3.8481 -3.3778 C 0 0 0 0 0 0 -0.1465 -2.8103 -2.4284 C 0 0 0 0 0 0 -0.4048 -6.1358 -3.9757 O 0 0 0 0 0 0 -0.4751 -7.5033 -3.5992 C 0 0 0 0 0 0 -8.1819 -3.2819 -3.9284 C 0 0 0 0 0 0 -8.2836 -4.2175 -4.9873 C 0 0 0 0 0 0 -9.5213 -4.4740 -5.6058 C 0 0 0 0 0 0 -10.6731 -3.7979 -5.1732 C 0 0 0 0 0 0 -10.6104 -2.8624 -4.1255 C 0 0 0 0 0 0 -9.3603 -2.6107 -3.5087 C 0 0 0 0 0 0 -11.7971 -2.2513 -3.7742 O 0 0 0 0 0 0 -11.7694 -1.2983 -2.7206 C 0 0 0 0 0 0 -11.8751 -4.0369 -5.7626 O 0 0 0 0 0 0 -5.7888 -4.8389 -3.6246 H 0 0 0 0 0 0 -5.4556 -3.5665 -4.7986 H 0 0 0 0 0 0 -4.7238 -3.5183 -3.2141 H 0 0 0 0 0 0 -4.8636 -2.3374 -2.0006 H 0 0 0 0 0 0 -4.2602 -0.8250 1.0046 H 0 0 0 0 0 0 -3.8694 0.2808 -0.2981 H 0 0 0 0 0 0 -1.2193 1.6775 2.7950 H 0 0 0 0 0 0 0.8463 2.3607 3.9874 H 0 0 0 0 0 0 2.9802 1.1392 3.5929 H 0 0 0 0 0 0 3.0426 -0.7691 1.9992 H 0 0 0 0 0 0 -0.5050 -4.6889 0.4102 H 0 0 0 0 0 0 -0.5896 -6.4929 -1.2386 H 0 0 0 0 0 0 -0.1059 -3.6169 -4.4290 H 0 0 0 0 0 0 -0.0170 -1.7908 -2.7622 H 0 0 0 0 0 0 -0.4608 -8.1241 -4.4949 H 0 0 0 0 0 0 0.3784 -7.7924 -2.9844 H 0 0 0 0 0 0 -1.3990 -7.7215 -3.0620 H 0 0 0 0 0 0 -7.4210 -4.7562 -5.3476 H 0 0 0 0 0 0 -9.5892 -5.1890 -6.4126 H 0 0 0 0 0 0 -9.2943 -1.8960 -2.7028 H 0 0 0 0 0 0 -11.4412 -1.7489 -1.7829 H 0 0 0 0 0 0 -11.1212 -0.4546 -2.9621 H 0 0 0 0 0 0 -12.7740 -0.9060 -2.5626 H 0 0 0 0 0 0 -12.5266 -3.4925 -5.3406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 7 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 9 19 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 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 46 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 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 24 49 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 28 33 2 0 0 0 28 29 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 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC04000963 > 27.1264 > 0.000104121 > 1 $$$$ ZINC04001230 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -6.8298 4.8280 -4.2515 C 0 0 0 0 0 0 -6.6520 3.7482 -3.2044 C 0 0 0 0 0 0 -6.6812 2.3891 -3.5782 C 0 0 0 0 0 0 -6.5264 1.3836 -2.6050 C 0 0 0 0 0 0 -6.3396 1.7338 -1.2487 C 0 0 0 0 0 0 -6.3191 3.0963 -0.8741 C 0 0 0 0 0 0 -6.4742 4.0987 -1.8503 C 0 0 0 0 0 0 -6.1552 0.7163 -0.2640 N 0 0 0 0 0 0 -7.2674 0.2274 0.3529 C 0 0 0 0 0 0 -8.4166 0.6106 0.1114 O 0 0 0 0 0 0 -7.0439 -0.8409 1.3832 C 0 0 0 0 0 0 -8.1202 -1.4231 2.0882 C 0 0 0 0 0 0 -7.8741 -2.4235 3.0485 C 0 0 0 0 0 0 -6.5540 -2.8416 3.3040 C 0 0 0 0 0 0 -5.4808 -2.2607 2.6008 C 0 0 0 0 0 0 -5.7210 -1.2590 1.6383 C 0 0 0 0 0 0 -4.6408 -0.6972 0.9531 N 0 0 0 0 0 0 -4.8575 0.2268 0.0648 C 0 0 0 0 0 0 -3.5211 1.0333 -0.8933 S 0 0 0 0 0 0 -2.0433 0.1918 -0.2377 C 0 0 0 0 0 0 -0.7199 0.6514 -0.8509 C 0 0 0 0 0 0 0.3297 0.1377 -0.4685 O 0 0 0 0 0 0 -0.7695 1.6079 -1.7913 N 0 0 0 0 0 0 0.3135 2.1171 -2.4250 N 0 0 0 0 0 0 0.1881 3.0388 -3.3218 C 0 0 0 0 0 0 -1.1571 3.6152 -3.7309 C 0 0 0 0 0 0 1.4224 3.5513 -3.9768 C 0 0 0 0 0 0 1.3541 4.5612 -4.9678 C 0 0 0 0 0 0 2.5222 5.0445 -5.5859 C 0 0 0 0 0 0 3.7737 4.5238 -5.2207 C 0 0 0 0 0 0 3.8803 3.5209 -4.2411 C 0 0 0 0 0 0 2.6991 3.0404 -3.6243 C 0 0 0 0 0 0 5.1544 3.0752 -3.9528 O 0 0 0 0 0 0 5.2987 2.0617 -2.9673 C 0 0 0 0 0 0 4.9099 4.9824 -5.8106 O 0 0 0 0 0 0 -7.8870 5.0698 -4.3642 H 0 0 0 0 0 0 -6.2979 5.7370 -3.9692 H 0 0 0 0 0 0 -6.4474 4.5008 -5.2187 H 0 0 0 0 0 0 -6.8296 2.1113 -4.6119 H 0 0 0 0 0 0 -6.5546 0.3454 -2.9033 H 0 0 0 0 0 0 -6.1876 3.3773 0.1611 H 0 0 0 0 0 0 -6.4632 5.1376 -1.5533 H 0 0 0 0 0 0 -9.1342 -1.1025 1.8924 H 0 0 0 0 0 0 -8.6978 -2.8690 3.5880 H 0 0 0 0 0 0 -6.3634 -3.6088 4.0403 H 0 0 0 0 0 0 -4.4707 -2.5876 2.8032 H 0 0 0 0 0 0 -2.1414 -0.8817 -0.4012 H 0 0 0 0 0 0 -1.9927 0.3468 0.8404 H 0 0 0 0 0 0 -1.6634 1.9895 -2.0618 H 0 0 0 0 0 0 -1.1808 4.6893 -3.5462 H 0 0 0 0 0 0 -1.3305 3.4536 -4.7951 H 0 0 0 0 0 0 -2.0138 3.1924 -3.2100 H 0 0 0 0 0 0 0.4109 4.9859 -5.2750 H 0 0 0 0 0 0 2.4604 5.8148 -6.3407 H 0 0 0 0 0 0 2.7629 2.2708 -2.8704 H 0 0 0 0 0 0 4.9306 2.3941 -1.9956 H 0 0 0 0 0 0 4.7796 1.1467 -3.2563 H 0 0 0 0 0 0 6.3548 1.8178 -2.8526 H 0 0 0 0 0 0 5.6470 4.5166 -5.4380 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 46 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 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC04001230 > 25.6571 > 6.88043e-05 > 1 $$$$ ZINC04001237 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -6.3053 3.3686 0.1262 C 0 0 0 0 0 0 -5.7959 2.7693 -1.1736 C 0 0 0 0 0 0 -5.4899 3.6241 -2.2536 C 0 0 0 0 0 0 -5.0278 3.0955 -3.4735 C 0 0 0 0 0 0 -4.8713 1.7057 -3.6251 C 0 0 0 0 0 0 -5.1728 0.8436 -2.5548 C 0 0 0 0 0 0 -5.6314 1.3670 -1.3238 C 0 0 0 0 0 0 -5.9051 0.4677 -0.2456 N 0 0 0 0 0 0 -7.1662 -0.0406 -0.1525 C 0 0 0 0 0 0 -8.0816 0.2325 -0.9356 O 0 0 0 0 0 0 -7.4247 -0.9799 0.9890 C 0 0 0 0 0 0 -8.6951 -1.5620 1.1926 C 0 0 0 0 0 0 -8.9029 -2.4388 2.2750 C 0 0 0 0 0 0 -7.8423 -2.7336 3.1530 C 0 0 0 0 0 0 -6.5753 -2.1530 2.9497 C 0 0 0 0 0 0 -6.3615 -1.2745 1.8679 C 0 0 0 0 0 0 -5.0963 -0.7108 1.6859 N 0 0 0 0 0 0 -4.8950 0.1018 0.6914 C 0 0 0 0 0 0 -3.2800 0.8975 0.3557 S 0 0 0 0 0 0 -2.2590 0.2354 1.7123 C 0 0 0 0 0 0 -0.8135 0.7340 1.7284 C 0 0 0 0 0 0 -0.0581 0.3562 2.6220 O 0 0 0 0 0 0 -0.4339 1.5726 0.7516 N 0 0 0 0 0 0 0.8082 2.0988 0.6329 N 0 0 0 0 0 0 1.1006 2.9048 -0.3336 C 0 0 0 0 0 0 0.0954 3.3207 -1.3946 C 0 0 0 0 0 0 2.4862 3.4440 -0.4011 C 0 0 0 0 0 0 2.8714 4.3321 -1.4354 C 0 0 0 0 0 0 4.1819 4.8409 -1.4974 C 0 0 0 0 0 0 5.1240 4.4679 -0.5257 C 0 0 0 0 0 0 4.7778 3.5886 0.5153 C 0 0 0 0 0 0 3.4563 3.0814 0.5698 C 0 0 0 0 0 0 5.7744 3.2834 1.4202 O 0 0 0 0 0 0 5.4590 2.3969 2.4850 C 0 0 0 0 0 0 6.3936 4.9526 -0.5746 O 0 0 0 0 0 0 -5.6447 3.1146 0.9550 H 0 0 0 0 0 0 -6.3647 4.4557 0.0675 H 0 0 0 0 0 0 -7.3046 2.9937 0.3500 H 0 0 0 0 0 0 -5.6155 4.6929 -2.1560 H 0 0 0 0 0 0 -4.8029 3.7571 -4.2976 H 0 0 0 0 0 0 -4.5262 1.2998 -4.5651 H 0 0 0 0 0 0 -5.0535 -0.2227 -2.6839 H 0 0 0 0 0 0 -9.5101 -1.3362 0.5187 H 0 0 0 0 0 0 -9.8751 -2.8844 2.4307 H 0 0 0 0 0 0 -7.9997 -3.4062 3.9837 H 0 0 0 0 0 0 -5.7667 -2.3850 3.6282 H 0 0 0 0 0 0 -2.2453 -0.8531 1.6510 H 0 0 0 0 0 0 -2.7199 0.4951 2.6656 H 0 0 0 0 0 0 -1.1021 1.8459 0.0468 H 0 0 0 0 0 0 -0.0363 4.4029 -1.3881 H 0 0 0 0 0 0 0.4483 3.0315 -2.3848 H 0 0 0 0 0 0 -0.8963 2.8876 -1.2805 H 0 0 0 0 0 0 2.1759 4.6417 -2.2000 H 0 0 0 0 0 0 4.4667 5.5176 -2.2898 H 0 0 0 0 0 0 3.1736 2.4055 1.3622 H 0 0 0 0 0 0 4.6685 2.8001 3.1196 H 0 0 0 0 0 0 5.1583 1.4165 2.1127 H 0 0 0 0 0 0 6.3410 2.2548 3.1093 H 0 0 0 0 0 0 6.8777 4.5921 0.1567 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 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 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 46 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 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC04001237 > 24.4478 > 0.000128741 > 1 $$$$ ZINC04004646 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 5.1907 -0.2401 -1.2212 C 0 0 0 0 0 0 3.8099 -0.7119 -1.6524 C 0 0 0 0 0 0 3.5761 -1.7875 -2.3362 N 0 0 0 0 0 0 4.6969 -2.5656 -2.6385 N 0 0 1 0 0 0 5.1231 -3.8927 -1.6313 S 0 0 0 0 0 0 5.9718 -4.7734 -2.4443 O 0 0 0 0 0 0 5.6101 -3.3384 -0.3600 O 0 0 0 0 0 0 3.5075 -4.7152 -1.3323 C 0 0 0 0 0 0 3.6831 -6.0009 -0.5438 C 0 0 0 0 0 0 3.7236 -7.2453 -1.2091 C 0 0 0 0 0 0 3.8769 -8.4357 -0.4725 C 0 0 0 0 0 0 3.9896 -8.3883 0.9302 C 0 0 0 0 0 0 3.9518 -7.1486 1.5967 C 0 0 0 0 0 0 3.7983 -5.9573 0.8621 C 0 0 0 0 0 0 2.6421 0.1142 -1.2603 C 0 0 0 0 0 0 1.4476 0.0880 -2.0192 C 0 0 0 0 0 0 0.3351 0.8668 -1.6463 C 0 0 0 0 0 0 0.3845 1.6839 -0.4988 C 0 0 0 0 0 0 1.5769 1.7222 0.2610 C 0 0 0 0 0 0 2.6881 0.9429 -0.1152 C 0 0 0 0 0 0 -0.7702 2.4537 -0.1930 N 0 0 0 0 0 0 -1.1103 3.0612 0.9564 C 0 0 0 0 0 0 -0.4956 2.9603 2.0161 O 0 0 0 0 0 0 -2.4066 3.8160 0.8995 C 0 0 0 0 0 0 -2.7785 4.5447 -0.2512 C 0 0 0 0 0 0 -3.9930 5.2548 -0.2791 C 0 0 0 0 0 0 -4.8539 5.2575 0.8463 C 0 0 0 0 0 0 -4.4788 4.5459 2.0092 C 0 0 0 0 0 0 -3.2534 3.8343 2.0270 C 0 0 0 0 0 0 -5.3499 4.5896 3.0781 O 0 0 0 0 0 0 -4.9748 3.9418 4.2843 C 0 0 0 0 0 0 -6.0584 5.9294 0.8837 O 0 0 0 0 0 0 -6.4520 6.6822 -0.2530 C 0 0 0 0 0 0 5.3000 -0.3089 -0.1392 H 0 0 0 0 0 0 6.0220 -0.7981 -1.6490 H 0 0 0 0 0 0 5.3405 0.8000 -1.5098 H 0 0 0 0 0 0 4.7757 -2.8016 -3.6267 H 0 0 0 0 0 0 2.8800 -4.0119 -0.7883 H 0 0 0 0 0 0 3.0449 -4.9062 -2.2967 H 0 0 0 0 0 0 3.6481 -7.2975 -2.2857 H 0 0 0 0 0 0 3.9133 -9.3862 -0.9846 H 0 0 0 0 0 0 4.1114 -9.3016 1.4943 H 0 0 0 0 0 0 4.0462 -7.1102 2.6722 H 0 0 0 0 0 0 3.7825 -5.0108 1.3846 H 0 0 0 0 0 0 1.3765 -0.5296 -2.9028 H 0 0 0 0 0 0 -0.5590 0.8214 -2.2509 H 0 0 0 0 0 0 1.6676 2.3456 1.1383 H 0 0 0 0 0 0 3.5740 0.9921 0.4997 H 0 0 0 0 0 0 -1.4620 2.5296 -0.9200 H 0 0 0 0 0 0 -2.1323 4.5803 -1.1163 H 0 0 0 0 0 0 -4.2409 5.7981 -1.1775 H 0 0 0 0 0 0 -2.9385 3.2859 2.9023 H 0 0 0 0 0 0 -5.7527 4.0972 5.0317 H 0 0 0 0 0 0 -4.8657 2.8660 4.1419 H 0 0 0 0 0 0 -4.0465 4.3510 4.6855 H 0 0 0 0 0 0 -5.7357 7.4746 -0.4741 H 0 0 0 0 0 0 -6.5731 6.0458 -1.1304 H 0 0 0 0 0 0 -7.4139 7.1546 -0.0541 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 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 38 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 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 44 1 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 21 22 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 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC04004646 > 4.12615 > 5.14491e-05 > 1 > 4_S_5_3_37 $$$$ ZINC04014618 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 2.5194 -0.9439 -3.4379 C 0 0 0 0 0 0 1.6065 -2.0296 -3.9781 C 0 0 0 0 0 0 0.2551 -1.9826 -3.8583 C 0 0 0 0 0 0 -0.5914 -2.9606 -4.3591 N 0 0 0 0 0 0 -0.0466 -4.0651 -5.0362 C 0 0 0 0 0 0 -0.7368 -4.9504 -5.5336 O 0 0 0 0 0 0 1.3335 -4.1167 -5.1470 N 0 0 0 0 0 0 1.7303 -4.9078 -5.6256 H 0 0 0 0 0 0 2.2243 -3.1679 -4.6598 C 0 0 0 0 0 0 3.4307 -3.3307 -4.8312 O 0 0 0 0 0 0 -2.0871 -2.8443 -4.2174 C 0 0 2 0 0 0 -2.5315 -3.8347 -4.3442 H 0 0 0 0 0 0 -2.6403 -1.8030 -5.1796 C 0 0 0 0 0 0 -3.9113 -1.4131 -4.4583 C 0 0 1 0 0 0 -4.6852 -2.1499 -4.6813 H 0 0 0 0 0 0 -3.5304 -1.5387 -2.9634 C 0 0 1 0 0 0 -4.3547 -2.0079 -2.4245 H 0 0 0 0 0 0 -2.3794 -2.3904 -2.9351 O 0 0 0 0 0 0 -3.1378 -0.2320 -2.2504 C 0 0 0 0 0 0 -3.1730 -0.4580 -0.8408 O 0 0 0 0 0 0 -2.4840 0.4680 0.0125 C 0 0 0 0 0 0 -2.9192 0.1918 1.4654 C 0 0 0 0 0 0 -2.6523 1.1244 2.4977 C 0 0 0 0 0 0 -3.0344 0.8600 3.8273 C 0 0 0 0 0 0 -3.6818 -0.3475 4.1466 C 0 0 0 0 0 0 -3.9426 -1.2899 3.1349 C 0 0 0 0 0 0 -3.5607 -1.0231 1.8055 C 0 0 0 0 0 0 -0.9675 0.1780 -0.0173 C 0 0 0 0 0 0 -0.4987 -1.0926 -0.4213 C 0 0 0 0 0 0 0.8745 -1.3987 -0.3982 C 0 0 0 0 0 0 1.8182 -0.4502 0.0368 C 0 0 0 0 0 0 1.3572 0.8160 0.4698 C 0 0 0 0 0 0 -0.0187 1.1168 0.4540 C 0 0 0 0 0 0 3.1419 -0.8292 0.0102 O 0 0 0 0 0 0 4.1169 0.1114 0.4344 C 0 0 0 0 0 0 -2.8691 1.9103 -0.4098 C 0 0 0 0 0 0 -4.1084 2.4583 -0.0030 C 0 0 0 0 0 0 -4.5021 3.7504 -0.4017 C 0 0 0 0 0 0 -3.6688 4.5253 -1.2432 C 0 0 0 0 0 0 -2.4511 3.9718 -1.6797 C 0 0 0 0 0 0 -2.0595 2.6800 -1.2800 C 0 0 0 0 0 0 -3.9711 5.7955 -1.6818 O 0 0 0 0 0 0 -5.2012 6.3709 -1.2673 C 0 0 0 0 0 0 -4.3657 -0.1361 -4.8730 O 0 0 0 0 0 0 3.2018 -1.3642 -2.6982 H 0 0 0 0 0 0 3.1157 -0.5159 -4.2439 H 0 0 0 0 0 0 1.9596 -0.1388 -2.9627 H 0 0 0 0 0 0 -0.1863 -1.1360 -3.3534 H 0 0 0 0 0 0 -2.7929 -2.2259 -6.1727 H 0 0 0 0 0 0 -1.9513 -0.9598 -5.2429 H 0 0 0 0 0 0 -3.8539 0.5570 -2.4810 H 0 0 0 0 0 0 -2.1579 0.1028 -2.5912 H 0 0 0 0 0 0 -2.1565 2.0560 2.2701 H 0 0 0 0 0 0 -2.8278 1.5836 4.6024 H 0 0 0 0 0 0 -3.9730 -0.5534 5.1664 H 0 0 0 0 0 0 -4.4319 -2.2221 3.3773 H 0 0 0 0 0 0 -3.7601 -1.7656 1.0468 H 0 0 0 0 0 0 -1.1947 -1.8533 -0.7428 H 0 0 0 0 0 0 1.2074 -2.3751 -0.7196 H 0 0 0 0 0 0 2.0377 1.5726 0.8284 H 0 0 0 0 0 0 -0.3443 2.0828 0.8093 H 0 0 0 0 0 0 4.1028 1.0076 -0.1873 H 0 0 0 0 0 0 3.9720 0.3919 1.4786 H 0 0 0 0 0 0 5.1077 -0.3343 0.3474 H 0 0 0 0 0 0 -4.7731 1.8795 0.6220 H 0 0 0 0 0 0 -5.4538 4.1195 -0.0522 H 0 0 0 0 0 0 -1.8146 4.5443 -2.3384 H 0 0 0 0 0 0 -1.1324 2.2818 -1.6636 H 0 0 0 0 0 0 -6.0527 5.7846 -1.6155 H 0 0 0 0 0 0 -5.2493 6.4703 -0.1821 H 0 0 0 0 0 0 -5.2929 7.3697 -1.6938 H 0 0 0 0 0 0 -4.6334 -0.1752 -5.7797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 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 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 44 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 51 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 36 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 40 2 0 0 0 39 42 1 0 0 0 40 41 1 0 0 0 40 67 1 0 0 0 41 68 1 0 0 0 42 43 1 0 0 0 43 69 1 0 0 0 43 70 1 0 0 0 43 71 1 0 0 0 44 72 1 0 0 0 M END > ZINC04014618 > 11_S_18_4_13_12 > 14_S_44_16_13_15 > 16_S_18_14_19_17 > 17.8924 > 9.82288e-05 > 1 > 11_S_18_4_13_12 > 14_S_44_16_13_15 > 16_S_18_14_19_17 $$$$ ZINC04015452 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 -5.5627 8.9014 -6.5142 C 0 0 0 0 0 0 -5.1113 8.2152 -5.3559 O 0 0 0 0 0 0 -3.8011 7.7921 -5.3209 C 0 0 0 0 0 0 -3.3871 7.0910 -4.1732 C 0 0 0 0 0 0 -2.0650 6.6232 -4.0500 C 0 0 0 0 0 0 -1.1109 6.8641 -5.0658 C 0 0 0 0 0 0 -1.5405 7.5404 -6.2327 C 0 0 0 0 0 0 -2.8627 8.0091 -6.3582 C 0 0 0 0 0 0 0.3276 6.3143 -4.9318 C 0 0 0 0 0 0 0.3487 5.0088 -5.7509 C 0 0 0 0 0 0 0.4398 5.0332 -7.1642 C 0 0 0 0 0 0 0.4397 3.8379 -7.9091 C 0 0 0 0 0 0 0.3403 2.5984 -7.2510 C 0 0 0 0 0 0 0.2389 2.5576 -5.8483 C 0 0 0 0 0 0 0.2400 3.7541 -5.1049 C 0 0 0 0 0 0 1.4307 7.2864 -5.4233 C 0 0 0 0 0 0 2.7124 6.7854 -5.7505 C 0 0 0 0 0 0 3.7508 7.6451 -6.1579 C 0 0 0 0 0 0 3.5371 9.0423 -6.2283 C 0 0 0 0 0 0 2.2739 9.5496 -5.8723 C 0 0 0 0 0 0 1.2374 8.6887 -5.4641 C 0 0 0 0 0 0 4.4914 9.9571 -6.6145 O 0 0 0 0 0 0 5.7832 9.4739 -6.9526 C 0 0 0 0 0 0 0.6021 5.9830 -3.5625 O 0 0 0 0 0 0 0.8412 7.0517 -2.6474 C 0 0 0 0 0 0 0.7856 6.4950 -1.2198 C 0 0 2 0 0 0 -0.0801 5.8417 -1.0933 H 0 0 0 0 0 0 0.7905 7.5765 -0.1310 C 0 0 2 0 0 0 1.3964 8.4284 -0.4452 H 0 0 0 0 0 0 1.4507 6.8851 1.0588 C 0 0 1 0 0 0 0.7347 6.5453 1.8088 H 0 0 0 0 0 0 2.1310 5.6586 0.4227 C 0 0 1 0 0 0 1.8995 4.6948 0.8776 H 0 0 0 0 0 0 1.9617 5.7451 -0.9541 O 0 0 0 0 0 0 3.5312 5.9513 0.7225 N 0 0 0 0 0 0 4.6296 5.2006 0.4062 C 0 0 0 0 0 0 5.8486 5.6491 0.7791 C 0 0 0 0 0 0 5.9930 6.9211 1.5136 C 0 0 0 0 0 0 7.1040 7.3253 1.8481 O 0 0 0 0 0 0 4.8271 7.6484 1.8172 N 0 0 0 0 0 0 3.6885 7.1643 1.4305 C 0 0 0 0 0 0 2.4633 7.7185 1.6381 O 0 0 0 0 0 0 -0.5226 7.9940 0.2037 O 0 0 0 0 0 0 -6.6140 9.1616 -6.3912 H 0 0 0 0 0 0 -5.0097 9.8287 -6.6691 H 0 0 0 0 0 0 -5.4800 8.2770 -7.4049 H 0 0 0 0 0 0 -4.0980 6.9011 -3.3823 H 0 0 0 0 0 0 -1.7916 6.0649 -3.1673 H 0 0 0 0 0 0 -0.8495 7.7106 -7.0445 H 0 0 0 0 0 0 -3.1327 8.5282 -7.2648 H 0 0 0 0 0 0 0.5196 5.9749 -7.6860 H 0 0 0 0 0 0 0.5148 3.8729 -8.9862 H 0 0 0 0 0 0 0.3384 1.6806 -7.8210 H 0 0 0 0 0 0 0.1570 1.6080 -5.3396 H 0 0 0 0 0 0 0.1538 3.6998 -4.0296 H 0 0 0 0 0 0 2.9073 5.7246 -5.6832 H 0 0 0 0 0 0 4.7049 7.2052 -6.4036 H 0 0 0 0 0 0 2.1034 10.6159 -5.9045 H 0 0 0 0 0 0 0.2949 9.1249 -5.1701 H 0 0 0 0 0 0 6.2531 8.9681 -6.1080 H 0 0 0 0 0 0 5.7444 8.7951 -7.8055 H 0 0 0 0 0 0 6.4205 10.3139 -7.2291 H 0 0 0 0 0 0 0.0821 7.8258 -2.7623 H 0 0 0 0 0 0 1.8114 7.5173 -2.8251 H 0 0 0 0 0 0 4.5156 4.2756 -0.1391 H 0 0 0 0 0 0 6.7328 5.0783 0.5364 H 0 0 0 0 0 0 -0.8567 8.5456 -0.4879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 48 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 13 14 2 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 55 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 57 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 23 60 1 0 0 0 23 61 1 0 0 0 23 62 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 63 1 0 0 0 25 64 1 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 43 1 0 0 0 30 31 1 0 0 0 30 42 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 35 41 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 41 2 0 0 0 41 42 1 0 0 0 43 67 1 0 0 0 M END > ZINC04015452 > 26_R_34_28_25_27 > 28_R_43_30_26_29 > 30_S_42_32_28_31 > 32_R_34_35_30_33 > 64.883 > 9.98123e-05 > 1 > 26_R_34_28_25_27 > 28_R_43_30_26_29 > 30_S_42_32_28_31 > 32_R_34_35_30_33 $$$$ ZINC04016690 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -0.1549 5.8673 0.8405 C 0 0 0 0 0 0 0.5302 4.8939 0.0665 O 0 0 0 0 0 0 0.0622 3.5988 0.0920 C 0 0 0 0 0 0 -1.0949 3.1811 0.7919 C 0 0 0 0 0 0 -1.4947 1.8312 0.7659 C 0 0 0 0 0 0 -0.7436 0.8581 0.0657 C 0 0 0 0 0 0 0.3888 1.2926 -0.6630 C 0 0 0 0 0 0 0.7893 2.6420 -0.6402 C 0 0 0 0 0 0 -1.2088 -0.6168 0.0406 C 0 0 0 0 0 0 -1.9831 -0.7847 -1.2813 C 0 0 0 0 0 0 -1.3008 -0.8939 -2.5176 C 0 0 0 0 0 0 -2.0115 -1.0294 -3.7259 C 0 0 0 0 0 0 -3.4181 -1.0504 -3.7166 C 0 0 0 0 0 0 -4.1112 -0.9338 -2.4977 C 0 0 0 0 0 0 -3.3985 -0.7990 -1.2901 C 0 0 0 0 0 0 -0.0558 -1.6490 0.1381 C 0 0 0 0 0 0 1.1764 -1.3425 0.7661 C 0 0 0 0 0 0 2.1951 -2.3081 0.8823 C 0 0 0 0 0 0 1.9996 -3.6201 0.3886 C 0 0 0 0 0 0 0.7651 -3.9386 -0.2065 C 0 0 0 0 0 0 -0.2525 -2.9725 -0.3202 C 0 0 0 0 0 0 2.9384 -4.6255 0.4583 O 0 0 0 0 0 0 4.1827 -4.3377 1.0787 C 0 0 0 0 0 0 -2.1175 -0.8623 1.1242 O 0 0 0 0 0 0 -1.5745 -0.9233 2.4422 C 0 0 0 0 0 0 -2.7120 -0.7136 3.4504 C 0 0 2 0 0 0 -3.4528 -0.0142 3.0581 H 0 0 0 0 0 0 -2.2469 -0.2460 4.8371 C 0 0 2 0 0 0 -1.3148 -0.7509 5.0980 H 0 0 0 0 0 0 -3.3540 -0.7624 5.7459 C 0 0 0 0 0 0 -3.9722 -1.9163 4.9375 C 0 0 1 0 0 0 -5.0410 -1.7607 4.7842 H 0 0 0 0 0 0 -3.3412 -1.9619 3.7009 O 0 0 0 0 0 0 -3.8286 -3.2780 5.5867 N 0 0 0 0 0 0 -4.9367 -4.1070 5.7160 C 0 0 0 0 0 0 -4.8707 -5.3601 6.2251 C 0 0 0 0 0 0 -3.5929 -5.9120 6.6541 C 0 0 0 0 0 0 -3.4233 -7.0281 7.1380 O 0 0 0 0 0 0 -2.5082 -5.0611 6.4755 N 0 0 0 0 0 0 -1.6025 -5.4143 6.7364 H 0 0 0 0 0 0 -2.5591 -3.7789 5.9468 C 0 0 0 0 0 0 -1.5205 -3.1377 5.8230 O 0 0 0 0 0 0 -2.1109 1.2142 4.9398 N 0 0 0 0 0 0 -1.0217 1.6958 4.5990 N 0 3 0 0 0 0 -0.0381 2.0747 4.1722 N 0 5 0 0 0 0 -0.1589 5.6044 1.8993 H 0 0 0 0 0 0 0.3515 6.8273 0.7413 H 0 0 0 0 0 0 -1.1814 5.9992 0.4960 H 0 0 0 0 0 0 -1.6984 3.8775 1.3528 H 0 0 0 0 0 0 -2.3931 1.5463 1.2921 H 0 0 0 0 0 0 0.9683 0.5872 -1.2391 H 0 0 0 0 0 0 1.6656 2.9498 -1.1917 H 0 0 0 0 0 0 -0.2216 -0.8839 -2.5430 H 0 0 0 0 0 0 -1.4758 -1.1169 -4.6600 H 0 0 0 0 0 0 -3.9646 -1.1536 -4.6429 H 0 0 0 0 0 0 -5.1913 -0.9459 -2.4871 H 0 0 0 0 0 0 -3.9511 -0.7054 -0.3670 H 0 0 0 0 0 0 1.3510 -0.3610 1.1810 H 0 0 0 0 0 0 3.1159 -2.0173 1.3636 H 0 0 0 0 0 0 0.5938 -4.9404 -0.5723 H 0 0 0 0 0 0 -1.1969 -3.2576 -0.7609 H 0 0 0 0 0 0 4.0503 -4.0507 2.1228 H 0 0 0 0 0 0 4.8089 -5.2295 1.0594 H 0 0 0 0 0 0 4.7181 -3.5475 0.5507 H 0 0 0 0 0 0 -1.0744 -1.8758 2.6238 H 0 0 0 0 0 0 -0.8255 -0.1443 2.5723 H 0 0 0 0 0 0 -2.9937 -1.0852 6.7226 H 0 0 0 0 0 0 -4.1256 -0.0076 5.9022 H 0 0 0 0 0 0 -5.9075 -3.7541 5.3999 H 0 0 0 0 0 0 -5.7622 -5.9639 6.3123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 50 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 51 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 54 1 0 0 0 13 14 2 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 56 1 0 0 0 15 57 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 58 1 0 0 0 18 19 1 0 0 0 18 59 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 60 1 0 0 0 21 61 1 0 0 0 22 23 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 23 64 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 65 1 0 0 0 25 66 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 28 43 1 0 0 0 30 31 1 0 0 0 30 67 1 0 0 0 30 68 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 34 41 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 69 1 0 0 0 36 37 1 0 0 0 36 70 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 41 42 2 0 0 0 43 44 2 0 0 0 44 45 2 0 0 0 M CHG 2 44 1 45 -1 M END > ZINC04016690 > 26_S_33_25_28_27 > 28_S_43_26_30_29 > 31_R_33_34_30_32 > 15.416 > 7.63701e-05 > 1 > 26_S_33_25_28_27 > 28_S_43_26_30_29 > 31_R_33_34_30_32 $$$$ ZINC04016692 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -2.5851 1.7600 0.0557 C 0 0 0 0 0 0 -1.8717 1.0311 -0.9321 O 0 0 0 0 0 0 -1.4725 -0.2521 -0.6301 C 0 0 0 0 0 0 -1.7134 -0.8937 0.6083 C 0 0 0 0 0 0 -1.2656 -2.2107 0.8286 C 0 0 0 0 0 0 -0.5492 -2.9179 -0.1677 C 0 0 0 0 0 0 -0.3459 -2.2797 -1.4136 C 0 0 0 0 0 0 -0.7906 -0.9625 -1.6351 C 0 0 0 0 0 0 -0.0877 -4.3839 0.0401 C 0 0 0 0 0 0 0.1599 -4.7664 1.5188 C 0 0 0 0 0 0 0.8020 -3.8796 2.4184 C 0 0 0 0 0 0 1.0462 -4.2528 3.7547 C 0 0 0 0 0 0 0.6713 -5.5302 4.2094 C 0 0 0 0 0 0 0.0666 -6.4369 3.3207 C 0 0 0 0 0 0 -0.1742 -6.0601 1.9857 C 0 0 0 0 0 0 1.2518 -4.6448 -0.6765 C 0 0 0 0 0 0 2.3415 -3.7531 -0.5376 C 0 0 0 0 0 0 3.5706 -4.0030 -1.1783 C 0 0 0 0 0 0 3.7425 -5.1636 -1.9708 C 0 0 0 0 0 0 2.6635 -6.0582 -2.1002 C 0 0 0 0 0 0 1.4348 -5.8073 -1.4599 C 0 0 0 0 0 0 4.9063 -5.4881 -2.6326 O 0 0 0 0 0 0 6.0122 -4.6056 -2.5127 C 0 0 0 0 0 0 -1.0775 -5.2446 -0.5444 O 0 0 0 0 0 0 -2.4321 -5.0777 -0.1251 C 0 0 0 0 0 0 -3.2321 -6.3259 -0.5177 C 0 0 2 0 0 0 -3.1504 -6.5243 -1.5874 H 0 0 0 0 0 0 -4.7061 -6.2495 -0.0946 C 0 0 2 0 0 0 -4.8191 -5.5781 0.7555 H 0 0 0 0 0 0 -5.0431 -7.6806 0.3112 C 0 0 2 0 0 0 -5.7355 -7.7594 1.1498 H 0 0 0 0 0 0 -3.6688 -8.3120 0.6150 C 0 0 1 0 0 0 -3.5521 -9.2605 0.0895 H 0 0 0 0 0 0 -2.6817 -7.4376 0.1827 O 0 0 0 0 0 0 -3.3962 -8.6219 2.0768 N 0 0 0 0 0 0 -2.8101 -9.8336 2.4260 C 0 0 0 0 0 0 -2.4409 -10.1439 3.6914 C 0 0 0 0 0 0 -2.6318 -9.1822 4.7681 C 0 0 0 0 0 0 -2.3331 -9.3589 5.9459 O 0 0 0 0 0 0 -3.1942 -7.9756 4.3689 N 0 0 0 0 0 0 -3.3211 -7.2735 5.0797 H 0 0 0 0 0 0 -3.5697 -7.6422 3.0759 C 0 0 0 0 0 0 -4.0370 -6.5321 2.8553 O 0 0 0 0 0 0 -5.5690 -8.3315 -0.7344 F 0 0 0 0 0 0 -5.5676 -5.7994 -1.1301 O 0 0 0 0 0 0 -3.5217 1.2655 0.3170 H 0 0 0 0 0 0 -1.9865 1.9017 0.9565 H 0 0 0 0 0 0 -2.8319 2.7474 -0.3342 H 0 0 0 0 0 0 -2.2482 -0.4009 1.4054 H 0 0 0 0 0 0 -1.4928 -2.6802 1.7743 H 0 0 0 0 0 0 0.1532 -2.8038 -2.2158 H 0 0 0 0 0 0 -0.6146 -0.4929 -2.5917 H 0 0 0 0 0 0 1.1070 -2.8983 2.0874 H 0 0 0 0 0 0 1.5264 -3.5594 4.4298 H 0 0 0 0 0 0 0.8591 -5.8197 5.2333 H 0 0 0 0 0 0 -0.2085 -7.4256 3.6581 H 0 0 0 0 0 0 -0.6173 -6.7795 1.3147 H 0 0 0 0 0 0 2.2349 -2.8607 0.0601 H 0 0 0 0 0 0 4.3665 -3.2872 -1.0437 H 0 0 0 0 0 0 2.7822 -6.9507 -2.6965 H 0 0 0 0 0 0 0.6327 -6.5214 -1.5732 H 0 0 0 0 0 0 6.3381 -4.5139 -1.4757 H 0 0 0 0 0 0 6.8502 -4.9992 -3.0877 H 0 0 0 0 0 0 5.7772 -3.6163 -2.9076 H 0 0 0 0 0 0 -2.4999 -4.9259 0.9527 H 0 0 0 0 0 0 -2.8664 -4.2002 -0.6057 H 0 0 0 0 0 0 -2.6250 -10.5773 1.6643 H 0 0 0 0 0 0 -1.9931 -11.1020 3.9124 H 0 0 0 0 0 0 -5.7055 -6.5234 -1.7260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 50 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 51 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 54 1 0 0 0 13 14 2 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 56 1 0 0 0 15 57 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 58 1 0 0 0 18 19 1 0 0 0 18 59 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 60 1 0 0 0 21 61 1 0 0 0 22 23 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 23 64 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 65 1 0 0 0 25 66 1 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 45 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 44 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 35 42 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 37 68 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 42 43 2 0 0 0 45 69 1 0 0 0 M END > ZINC04016692 > 26_R_34_28_25_27 > 28_R_45_30_26_29 > 30_R_44_32_28_31 > 32_R_34_35_30_33 > 26.0002 > 8.84791e-05 > 1 > 26_R_34_28_25_27 > 28_R_45_30_26_29 > 30_R_44_32_28_31 > 32_R_34_35_30_33 $$$$ ZINC04016760 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -6.6288 9.9802 -2.9285 C 0 0 0 0 0 0 -6.2249 10.9709 -1.9303 N 0 0 2 0 0 0 -6.1067 10.4629 -0.2993 S 0 0 0 0 0 0 -7.2667 9.5994 -0.0372 O 0 0 0 0 0 0 -5.8643 11.6732 0.4958 O 0 0 0 0 0 0 -4.6225 9.4601 -0.2988 C 0 0 0 0 0 0 -3.4060 10.0348 -0.7102 C 0 0 0 0 0 0 -2.2348 9.2513 -0.7292 C 0 0 0 0 0 0 -2.2766 7.8941 -0.3430 C 0 0 0 0 0 0 -3.5097 7.3238 0.0670 C 0 0 0 0 0 0 -4.6814 8.1075 0.0870 C 0 0 0 0 0 0 -1.0612 7.1705 -0.3842 N 0 0 0 0 0 0 -1.0988 5.9526 -0.1165 N 0 0 0 0 0 0 0.1179 5.2166 -0.1365 C 0 0 0 0 0 0 1.3583 5.8403 -0.4124 C 0 0 0 0 0 0 2.5709 5.1153 -0.4135 C 0 0 0 0 0 0 2.5340 3.7156 -0.1765 C 0 0 0 0 0 0 1.3006 3.0765 0.1045 C 0 0 0 0 0 0 0.0910 3.8237 0.1300 C 0 0 0 0 0 0 -1.1263 3.1556 0.4163 C 0 0 0 0 0 0 -1.1471 1.7722 0.6718 C 0 0 0 0 0 0 0.0489 1.0359 0.6434 C 0 0 0 0 0 0 1.2640 1.6854 0.3607 C 0 0 0 0 0 0 3.6827 2.9677 -0.2158 O 0 0 0 0 0 0 3.8635 5.8392 -0.6970 C 0 0 0 0 0 0 4.7940 5.2556 -1.2549 O 0 0 0 0 0 0 3.9186 7.0935 -0.2255 N 0 0 0 0 0 0 4.9152 8.0937 -0.3504 C 0 0 0 0 0 0 6.2347 7.8486 -0.8016 C 0 0 0 0 0 0 7.1739 8.8964 -0.8438 C 0 0 0 0 0 0 6.8069 10.1901 -0.4301 C 0 0 0 0 0 0 5.4973 10.4386 0.0219 C 0 0 0 0 0 0 4.5434 9.3991 0.0586 C 0 0 0 0 0 0 3.2807 9.6568 0.4786 N 0 0 0 0 0 0 3.0376 10.3623 1.7307 C 0 0 0 0 0 0 2.1819 9.7303 -0.4773 C 0 0 0 0 0 0 -5.9456 9.1304 -2.9209 H 0 0 0 0 0 0 -7.6352 9.6168 -2.7139 H 0 0 0 0 0 0 -6.6228 10.4235 -3.9243 H 0 0 0 0 0 0 -6.8101 11.8044 -1.9586 H 0 0 0 0 0 0 -3.3856 11.0739 -1.0059 H 0 0 0 0 0 0 -1.3018 9.6966 -1.0433 H 0 0 0 0 0 0 -3.5743 6.2889 0.3711 H 0 0 0 0 0 0 -5.6237 7.6796 0.3976 H 0 0 0 0 0 0 1.3857 6.8958 -0.6340 H 0 0 0 0 0 0 -2.0636 3.6906 0.4438 H 0 0 0 0 0 0 -2.0818 1.2756 0.8885 H 0 0 0 0 0 0 0.0381 -0.0268 0.8380 H 0 0 0 0 0 0 2.1747 1.1042 0.3439 H 0 0 0 0 0 0 4.4030 3.4596 -0.6006 H 0 0 0 0 0 0 3.0989 7.4373 0.2529 H 0 0 0 0 0 0 6.5564 6.8653 -1.1079 H 0 0 0 0 0 0 8.1799 8.7029 -1.1878 H 0 0 0 0 0 0 7.5290 10.9930 -0.4601 H 0 0 0 0 0 0 5.2247 11.4373 0.3283 H 0 0 0 0 0 0 3.0078 11.4408 1.5693 H 0 0 0 0 0 0 2.0872 10.0572 2.1708 H 0 0 0 0 0 0 3.8232 10.1492 2.4576 H 0 0 0 0 0 0 2.4188 9.2041 -1.4035 H 0 0 0 0 0 0 1.2741 9.2934 -0.0594 H 0 0 0 0 0 0 1.9706 10.7695 -0.7334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 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 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 45 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 24 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 50 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 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 34 35 1 0 0 0 34 36 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC04016760 > 12.4004 > 0.000106008 > 1 > 2_R_3_1_40 $$$$ ZINC04017218 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -4.6434 0.5031 -0.6769 C 0 0 0 0 0 0 -4.7113 -0.9525 -1.1088 C 0 0 0 0 0 0 -5.9691 -1.5897 -1.1319 C 0 0 0 0 0 0 -6.0851 -2.9245 -1.5582 C 0 0 0 0 0 0 -4.9423 -3.6317 -1.9709 C 0 0 0 0 0 0 -3.6759 -3.0129 -1.9488 C 0 0 0 0 0 0 -3.5519 -1.6751 -1.4987 C 0 0 0 0 0 0 -2.2712 -1.0676 -1.5166 N 0 0 0 0 0 0 -1.5726 -0.6507 -0.4478 C 0 0 0 0 0 0 -2.0073 -0.7491 0.6999 O 0 0 0 0 0 0 -0.1594 -0.0444 -0.6987 C 0 0 0 0 0 0 -0.2676 1.0464 -1.8236 C 0 0 0 0 0 0 1.0345 1.8342 -2.0437 C 0 0 0 0 0 0 1.4150 2.5989 -0.7724 C 0 0 0 0 0 0 1.5253 1.6451 0.4210 C 0 0 0 0 0 0 0.2627 0.7695 0.5817 C 0 0 0 0 0 0 0.8054 -1.1628 -1.0146 N 0 0 0 0 0 0 1.5842 -1.7175 0.0506 C 0 0 0 0 0 0 2.9819 -1.5072 0.1085 C 0 0 0 0 0 0 3.7436 -2.0673 1.1517 C 0 0 0 0 0 0 3.1141 -2.8443 2.1435 C 0 0 0 0 0 0 1.7248 -3.0589 2.0912 C 0 0 0 0 0 0 0.9607 -2.4991 1.0500 C 0 0 0 0 0 0 3.8408 -3.3930 3.1573 O 0 0 0 0 0 0 0.8080 -1.8250 -2.2118 C 0 0 0 0 0 0 -0.0015 -1.5915 -3.1136 O 0 0 0 0 0 0 1.8050 -2.9781 -2.4488 C 0 0 0 0 0 0 1.6756 -3.5263 -3.8022 N 0 0 0 0 0 0 0.9454 -4.6263 -4.0972 C 0 0 0 0 0 0 0.2282 -5.2857 -3.3458 O 0 0 0 0 0 0 1.1911 -4.9182 -5.5306 C 0 0 0 0 0 0 0.6685 -5.9265 -6.3570 C 0 0 0 0 0 0 1.1097 -5.9430 -7.7028 C 0 0 0 0 0 0 2.0391 -4.9781 -8.1768 C 0 0 0 0 0 0 2.5477 -3.9753 -7.3155 C 0 0 0 0 0 0 2.0882 -3.9864 -5.9883 C 0 0 0 0 0 0 2.4183 -3.0964 -4.8484 C 0 0 0 0 0 0 3.2304 -2.1717 -4.8719 O 0 0 0 0 0 0 -2.4606 -3.8048 -2.3976 C 0 0 0 0 0 0 -3.9581 1.0682 -1.3082 H 0 0 0 0 0 0 -5.6211 0.9803 -0.7418 H 0 0 0 0 0 0 -4.3023 0.5730 0.3562 H 0 0 0 0 0 0 -6.8557 -1.0538 -0.8260 H 0 0 0 0 0 0 -7.0527 -3.4047 -1.5734 H 0 0 0 0 0 0 -5.0441 -4.6548 -2.3023 H 0 0 0 0 0 0 -1.7489 -1.1250 -2.3840 H 0 0 0 0 0 0 -0.6105 0.6597 -2.7802 H 0 0 0 0 0 0 -1.0478 1.7577 -1.5454 H 0 0 0 0 0 0 1.8406 1.1610 -2.3380 H 0 0 0 0 0 0 0.9058 2.5373 -2.8675 H 0 0 0 0 0 0 0.6622 3.3605 -0.5635 H 0 0 0 0 0 0 2.3569 3.1295 -0.9181 H 0 0 0 0 0 0 1.6867 2.2199 1.3337 H 0 0 0 0 0 0 2.4117 1.0282 0.3040 H 0 0 0 0 0 0 -0.5557 1.4380 0.8563 H 0 0 0 0 0 0 0.3767 0.1251 1.4537 H 0 0 0 0 0 0 3.4749 -0.9093 -0.6449 H 0 0 0 0 0 0 4.8091 -1.8931 1.1813 H 0 0 0 0 0 0 1.2412 -3.6524 2.8539 H 0 0 0 0 0 0 -0.1062 -2.6737 1.0308 H 0 0 0 0 0 0 4.7580 -3.1696 3.1394 H 0 0 0 0 0 0 2.8246 -2.6206 -2.3049 H 0 0 0 0 0 0 1.6375 -3.7631 -1.7089 H 0 0 0 0 0 0 -0.0371 -6.6526 -5.9774 H 0 0 0 0 0 0 0.7348 -6.6994 -8.3778 H 0 0 0 0 0 0 2.3620 -5.0098 -9.2079 H 0 0 0 0 0 0 3.2557 -3.2330 -7.6573 H 0 0 0 0 0 0 -1.6839 -3.7847 -1.6328 H 0 0 0 0 0 0 -2.7083 -4.8493 -2.5868 H 0 0 0 0 0 0 -2.0542 -3.3858 -3.3177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 44 1 0 0 0 5 6 2 0 0 0 5 45 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 46 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 17 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 55 1 0 0 0 16 56 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 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 23 60 1 0 0 0 24 61 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 27 63 1 0 0 0 28 37 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 35 2 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC04017218 > 19.6202 > 9.5574e-05 > 1 $$$$ ZINC04017847 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -0.9245 6.2388 -0.6392 C 0 0 0 0 0 0 -2.1895 5.6568 -0.0185 C 0 0 0 0 0 0 -3.2551 6.5468 0.2375 C 0 0 0 0 0 0 -4.4530 6.0897 0.8072 C 0 0 0 0 0 0 -4.5950 4.7295 1.1269 C 0 0 0 0 0 0 -3.5456 3.8237 0.8803 C 0 0 0 0 0 0 -2.3186 4.2720 0.3017 C 0 0 0 0 0 0 -1.1849 3.3479 0.0254 C 0 0 0 0 0 0 -1.2026 2.0945 0.3117 N 0 0 0 0 0 0 -0.0961 1.3797 0.0009 N 0 0 0 0 0 0 0.0275 0.0550 0.1449 C 0 0 0 0 0 0 -0.9122 -0.6229 0.5624 O 0 0 0 0 0 0 1.3456 -0.5066 -0.2114 C 0 0 0 0 0 0 1.3908 -1.8410 -0.4438 C 0 0 0 0 0 0 2.5648 -2.6523 -0.8169 C 0 0 0 0 0 0 3.5267 -2.2125 -1.7520 C 0 0 0 0 0 0 4.6507 -3.0052 -2.0522 C 0 0 0 0 0 0 4.8435 -4.2606 -1.4293 C 0 0 0 0 0 0 3.8700 -4.6988 -0.5009 C 0 0 0 0 0 0 2.7463 -3.9051 -0.2003 C 0 0 0 0 0 0 5.9309 -5.0233 -1.7155 N 0 0 0 0 0 0 6.0231 -6.4370 -1.3576 C 0 0 0 0 0 0 7.1025 -4.5041 -2.4176 C 0 0 0 0 0 0 2.5632 0.2082 -0.2283 N 0 0 0 0 0 0 2.8785 1.4170 -0.7214 C 0 0 0 0 0 0 2.0853 2.1845 -1.2651 O 0 0 0 0 0 0 4.3407 1.7503 -0.6582 C 0 0 0 0 0 0 5.1412 1.3310 0.4318 C 0 0 0 0 0 0 6.5107 1.6587 0.4759 C 0 0 0 0 0 0 7.0892 2.4148 -0.5610 C 0 0 0 0 0 0 6.2967 2.8500 -1.6398 C 0 0 0 0 0 0 4.9274 2.5229 -1.6850 C 0 0 0 0 0 0 -3.7733 2.5184 1.2214 O 0 0 0 0 0 0 -5.4660 6.9720 1.0436 O 0 0 0 0 0 0 -0.7217 5.7792 -1.6072 H 0 0 0 0 0 0 -1.0165 7.3131 -0.8023 H 0 0 0 0 0 0 -0.0648 6.0815 0.0132 H 0 0 0 0 0 0 -3.1616 7.5962 -0.0032 H 0 0 0 0 0 0 -5.5108 4.3614 1.5651 H 0 0 0 0 0 0 -0.2924 3.7601 -0.4466 H 0 0 0 0 0 0 0.6694 1.8887 -0.4419 H 0 0 0 0 0 0 0.4711 -2.4104 -0.3818 H 0 0 0 0 0 0 3.4023 -1.2721 -2.2679 H 0 0 0 0 0 0 5.3530 -2.6350 -2.7830 H 0 0 0 0 0 0 3.9730 -5.6453 0.0067 H 0 0 0 0 0 0 2.0248 -4.2633 0.5201 H 0 0 0 0 0 0 5.0865 -6.9534 -1.5729 H 0 0 0 0 0 0 6.8050 -6.9518 -1.9174 H 0 0 0 0 0 0 6.2417 -6.5483 -0.2948 H 0 0 0 0 0 0 7.3773 -3.5187 -2.0389 H 0 0 0 0 0 0 7.9743 -5.1472 -2.2908 H 0 0 0 0 0 0 6.9000 -4.4190 -3.4860 H 0 0 0 0 0 0 3.3636 -0.3440 0.0386 H 0 0 0 0 0 0 4.7162 0.7658 1.2490 H 0 0 0 0 0 0 7.1183 1.3353 1.3093 H 0 0 0 0 0 0 8.1393 2.6678 -0.5253 H 0 0 0 0 0 0 6.7381 3.4378 -2.4321 H 0 0 0 0 0 0 4.3243 2.8651 -2.5151 H 0 0 0 0 0 0 -3.0191 1.9695 1.0211 H 0 0 0 0 0 0 -6.2333 6.5730 1.4249 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 39 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 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 2 0 0 0 13 24 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 1 0 0 0 21 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 23 51 1 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 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC04017847 > 19.9175 > 5.85953e-05 > 1 $$$$ ZINC04035817 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -19.5278 2.3314 3.0226 C 0 0 0 0 0 0 -18.2554 1.6898 2.4667 C 0 0 0 0 0 0 -17.1419 2.2324 3.1609 O 0 0 0 0 0 0 -15.8803 1.7977 2.8178 C 0 0 0 0 0 0 -14.7985 2.3706 3.5141 C 0 0 0 0 0 0 -13.4731 1.9878 3.2309 C 0 0 0 0 0 0 -13.2052 1.0111 2.2493 C 0 0 0 0 0 0 -14.2858 0.4439 1.5353 C 0 0 0 0 0 0 -15.6116 0.8294 1.8188 C 0 0 0 0 0 0 -11.7857 0.6243 1.9505 C 0 0 0 0 0 0 -10.8637 1.4286 2.0672 O 0 0 0 0 0 0 -11.5958 -0.6575 1.6152 N 0 0 0 0 0 0 -10.2941 -1.2540 1.3434 C 0 0 0 0 0 0 -9.7678 -0.8621 -0.0479 C 0 0 0 0 0 0 -8.4596 -1.4364 -0.2934 N 0 0 0 0 0 0 -7.2540 -0.7952 -0.0357 C 0 0 0 0 0 0 -6.2096 -1.6152 -0.3724 C 0 0 0 0 0 0 -6.7847 -2.8336 -0.8646 C 0 0 0 0 0 0 -8.2036 -2.7007 -0.8068 C 0 0 0 0 0 0 -9.0611 -3.7385 -1.2211 C 0 0 0 0 0 0 -8.5146 -4.9406 -1.7078 C 0 0 0 0 0 0 -7.1171 -5.0964 -1.7757 C 0 0 0 0 0 0 -6.2646 -4.0534 -1.3583 C 0 0 0 0 0 0 -4.4739 -1.3695 -0.2755 S 0 0 0 0 0 0 -4.2453 0.3121 0.3940 C 0 0 0 0 0 0 -2.7875 0.7496 0.5643 C 0 0 0 0 0 0 -2.5551 1.8719 1.0097 O 0 0 0 0 0 0 -1.8484 -0.1399 0.2086 N 0 0 0 0 0 0 -0.4444 -0.0272 0.2505 C 0 0 0 0 0 0 0.3059 1.0969 0.6951 C 0 0 0 0 0 0 1.5991 0.6900 0.5310 C 0 0 0 0 0 0 1.6350 -0.5734 0.0296 O 0 0 0 0 0 0 0.3217 -1.0243 -0.1467 N 0 0 0 0 0 0 2.9123 1.3428 0.7874 C 0 0 0 0 0 0 -20.4135 1.9450 2.5184 H 0 0 0 0 0 0 -19.6323 2.1291 4.0887 H 0 0 0 0 0 0 -19.5092 3.4131 2.8876 H 0 0 0 0 0 0 -18.1765 1.8976 1.3985 H 0 0 0 0 0 0 -18.2999 0.6083 2.6042 H 0 0 0 0 0 0 -14.9894 3.1164 4.2720 H 0 0 0 0 0 0 -12.6564 2.4461 3.7714 H 0 0 0 0 0 0 -14.1091 -0.2809 0.7545 H 0 0 0 0 0 0 -16.4065 0.3714 1.2507 H 0 0 0 0 0 0 -12.4066 -1.2553 1.6116 H 0 0 0 0 0 0 -10.3852 -2.3380 1.4193 H 0 0 0 0 0 0 -9.5847 -0.9484 2.1156 H 0 0 0 0 0 0 -9.6915 0.2224 -0.1421 H 0 0 0 0 0 0 -10.4512 -1.1949 -0.8302 H 0 0 0 0 0 0 -7.2406 0.2053 0.3737 H 0 0 0 0 0 0 -10.1313 -3.6142 -1.1695 H 0 0 0 0 0 0 -9.1639 -5.7430 -2.0303 H 0 0 0 0 0 0 -6.6953 -6.0193 -2.1500 H 0 0 0 0 0 0 -5.1930 -4.1770 -1.4118 H 0 0 0 0 0 0 -4.7375 0.3765 1.3647 H 0 0 0 0 0 0 -4.7418 1.0254 -0.2644 H 0 0 0 0 0 0 -2.2013 -1.0193 -0.1404 H 0 0 0 0 0 0 -0.0478 2.0450 1.0720 H 0 0 0 0 0 0 3.4903 1.4172 -0.1336 H 0 0 0 0 0 0 2.7776 2.3478 1.1867 H 0 0 0 0 0 0 3.4937 0.7661 1.5066 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 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 14 48 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 24 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 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 33 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC04035817 > -16.6216 > 8.62987e-05 > 1 $$$$ ZINC04056490 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.1202 2.8180 -7.8429 C 0 0 0 0 0 0 4.7451 2.7198 -6.4467 C 0 0 0 0 0 0 4.5403 1.3390 -5.8076 C 0 0 0 0 0 0 5.1643 1.2416 -4.4089 C 0 0 0 0 0 0 4.9580 -0.1468 -3.7698 C 0 0 0 0 0 0 5.5436 -0.2295 -2.4099 N 0 0 0 0 0 0 6.8308 -0.6586 -2.2934 C 0 0 0 0 0 0 7.5545 -0.9334 -3.2549 O 0 0 0 0 0 0 7.3597 -0.8093 -0.8980 C 0 0 0 0 0 0 8.6697 -1.2717 -0.6506 C 0 0 0 0 0 0 9.1324 -1.4047 0.6732 C 0 0 0 0 0 0 8.2841 -1.0855 1.7595 C 0 0 0 0 0 0 6.9811 -0.6085 1.4999 C 0 0 0 0 0 0 6.5137 -0.4732 0.1774 C 0 0 0 0 0 0 5.2199 0.0044 -0.0438 N 0 0 0 0 0 0 4.7753 0.1294 -1.2592 C 0 0 0 0 0 0 3.1137 0.8038 -1.6302 S 0 0 0 0 0 0 2.4994 1.1629 0.0378 C 0 0 0 0 0 0 1.1068 1.7486 -0.0593 C 0 0 0 0 0 0 -0.0282 0.9170 -0.0371 C 0 0 0 0 0 0 -1.2988 1.5088 -0.1454 C 0 0 0 0 0 0 -1.4832 2.8365 -0.2713 N 0 0 0 0 0 0 -0.3955 3.6296 -0.2981 C 0 0 0 0 0 0 0.9169 3.1362 -0.1967 C 0 0 0 0 0 0 8.7600 -1.2052 3.1780 C 0 0 0 0 0 0 8.3287 -0.4700 4.0638 O 0 0 0 0 0 0 9.6209 -2.1969 3.4152 N 0 0 0 0 0 0 10.1818 -2.5029 4.7190 C 0 0 0 0 0 0 11.1498 -3.6415 4.6504 C 0 0 0 0 0 0 11.9126 -4.2760 5.5910 C 0 0 0 0 0 0 12.6351 -5.2929 4.9069 C 0 0 0 0 0 0 12.2609 -5.2057 3.5964 C 0 0 0 0 0 0 11.3561 -4.2043 3.4220 O 0 0 0 0 0 0 4.5571 2.0867 -8.5237 H 0 0 0 0 0 0 3.0444 2.6433 -7.8081 H 0 0 0 0 0 0 4.2813 3.8073 -8.2723 H 0 0 0 0 0 0 4.3135 3.4896 -5.8055 H 0 0 0 0 0 0 5.8118 2.9382 -6.5147 H 0 0 0 0 0 0 4.9736 0.5727 -6.4524 H 0 0 0 0 0 0 3.4728 1.1228 -5.7453 H 0 0 0 0 0 0 4.7380 2.0174 -3.7722 H 0 0 0 0 0 0 6.2327 1.4544 -4.4760 H 0 0 0 0 0 0 5.4120 -0.8955 -4.4224 H 0 0 0 0 0 0 3.9080 -0.4360 -3.7870 H 0 0 0 0 0 0 9.3214 -1.5192 -1.4773 H 0 0 0 0 0 0 10.1448 -1.7425 0.8423 H 0 0 0 0 0 0 6.3377 -0.3440 2.3281 H 0 0 0 0 0 0 3.1682 1.8654 0.5366 H 0 0 0 0 0 0 2.4828 0.2489 0.6327 H 0 0 0 0 0 0 0.0625 -0.1553 0.0560 H 0 0 0 0 0 0 -2.1902 0.8992 -0.1320 H 0 0 0 0 0 0 -0.5760 4.6891 -0.4048 H 0 0 0 0 0 0 1.7547 3.8172 -0.2300 H 0 0 0 0 0 0 9.8983 -2.7956 2.6532 H 0 0 0 0 0 0 10.6816 -1.6173 5.1149 H 0 0 0 0 0 0 9.3736 -2.7460 5.4106 H 0 0 0 0 0 0 11.9462 -4.0370 6.6443 H 0 0 0 0 0 0 13.3401 -5.9996 5.3209 H 0 0 0 0 0 0 12.5275 -5.7506 2.7017 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 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 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 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 47 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 48 1 0 0 0 18 49 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 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 M END > ZINC04056490 > -43.3897 > 9.36109e-05 > 1 $$$$ ZINC04056534 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.3669 9.1055 11.5654 C 0 0 0 0 0 0 -0.7498 8.4030 10.8055 C 0 0 0 0 0 0 -0.4643 7.6649 9.8664 O 0 0 0 0 0 0 -1.9974 8.6409 11.2460 N 0 0 0 0 0 0 -3.2350 8.1429 10.7511 C 0 0 0 0 0 0 -4.3480 8.2009 11.6152 C 0 0 0 0 0 0 -5.6055 7.7368 11.1875 C 0 0 0 0 0 0 -5.7677 7.2199 9.8889 C 0 0 0 0 0 0 -4.6679 7.1736 8.9997 C 0 0 0 0 0 0 -3.4089 7.6356 9.4402 C 0 0 0 0 0 0 -4.7367 6.6638 7.6742 N 0 0 0 0 0 0 -5.7994 6.3447 6.9145 C 0 0 0 0 0 0 -6.9706 6.4581 7.2672 O 0 0 0 0 0 0 -5.4970 5.8066 5.5156 C 0 0 0 0 0 0 -3.7662 6.0258 4.9754 S 0 0 0 0 0 0 -3.8777 5.2906 3.3765 C 0 0 0 0 0 0 -4.9526 4.6690 2.8774 N 0 0 0 0 0 0 -4.5961 4.2368 1.6050 N 0 0 0 0 0 0 -3.3316 4.6354 1.4207 C 0 0 0 0 0 0 -2.8628 5.2806 2.5011 N 0 0 0 0 0 0 -1.5791 5.8321 2.6848 C 0 0 0 0 0 0 -0.5787 5.0853 3.3382 C 0 0 0 0 0 0 0.7027 5.6379 3.5295 C 0 0 0 0 0 0 0.9971 6.9447 3.0654 C 0 0 0 0 0 0 -0.0125 7.6789 2.4116 C 0 0 0 0 0 0 -1.2959 7.1327 2.2242 C 0 0 0 0 0 0 2.2206 7.5604 3.2071 O 0 0 0 0 0 0 3.2372 6.8751 3.9238 C 0 0 0 0 0 0 -2.5404 4.3866 0.1703 C 0 0 0 0 0 0 -2.2797 5.6239 -0.6411 C 0 0 0 0 0 0 -1.0882 6.2092 -0.9747 C 0 0 0 0 0 0 -1.3643 7.3685 -1.7475 C 0 0 0 0 0 0 -2.7193 7.4591 -1.8780 C 0 0 0 0 0 0 -3.2922 6.3915 -1.2099 N 0 0 0 0 0 0 -4.7214 6.1453 -1.1305 C 0 0 0 0 0 0 0.3900 8.7761 12.6040 H 0 0 0 0 0 0 1.3335 8.8761 11.1155 H 0 0 0 0 0 0 0.2292 10.1863 11.5386 H 0 0 0 0 0 0 -2.0600 9.2140 12.0716 H 0 0 0 0 0 0 -4.2481 8.5914 12.6175 H 0 0 0 0 0 0 -6.4521 7.7733 11.8573 H 0 0 0 0 0 0 -6.7455 6.8637 9.6018 H 0 0 0 0 0 0 -2.5786 7.6047 8.7511 H 0 0 0 0 0 0 -3.8535 6.5540 7.1953 H 0 0 0 0 0 0 -6.1584 6.3030 4.8045 H 0 0 0 0 0 0 -5.7493 4.7459 5.4996 H 0 0 0 0 0 0 -0.7913 4.0901 3.7012 H 0 0 0 0 0 0 1.4428 5.0389 4.0372 H 0 0 0 0 0 0 0.2020 8.6736 2.0492 H 0 0 0 0 0 0 -2.0542 7.7088 1.7127 H 0 0 0 0 0 0 2.9272 6.6584 4.9471 H 0 0 0 0 0 0 3.5187 5.9464 3.4258 H 0 0 0 0 0 0 4.1264 7.5033 3.9755 H 0 0 0 0 0 0 -3.0688 3.6528 -0.4387 H 0 0 0 0 0 0 -1.5955 3.9198 0.4485 H 0 0 0 0 0 0 -0.1120 5.8482 -0.6825 H 0 0 0 0 0 0 -0.6468 8.0610 -2.1644 H 0 0 0 0 0 0 -3.3288 8.1900 -2.3911 H 0 0 0 0 0 0 -4.9315 5.0845 -1.2670 H 0 0 0 0 0 0 -5.0966 6.4629 -0.1571 H 0 0 0 0 0 0 -5.2446 6.7032 -1.9073 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 3 2 0 0 0 2 4 1 0 0 0 4 5 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 42 1 0 0 0 9 10 1 0 0 0 9 11 1 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 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 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 29 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 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 51 1 0 0 0 28 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 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC04056534 > 4.46076 > 5.39591e-05 > 1 $$$$ ZINC04103381 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.2761 -7.2436 2.3369 C 0 0 0 0 0 0 -3.0542 -7.4851 1.4667 C 0 0 0 0 0 0 -2.9099 -8.7452 0.8515 C 0 0 0 0 0 0 -1.8043 -9.0126 0.0280 C 0 0 0 0 0 0 -0.8321 -8.0219 -0.1878 C 0 0 0 0 0 0 -0.9509 -6.7542 0.4295 C 0 0 0 0 0 0 -2.0704 -6.4814 1.2607 C 0 0 0 0 0 0 -2.1985 -5.1096 1.9196 C 0 0 0 0 0 0 -0.0088 -5.7089 0.2190 N 0 0 0 0 0 0 1.2589 -5.7493 -0.2292 C 0 0 0 0 0 0 1.8464 -6.7729 -0.5716 O 0 0 0 0 0 0 2.0040 -4.4142 -0.3060 C 0 0 0 0 0 0 1.1053 -2.9840 0.3924 S 0 0 0 0 0 0 2.1899 -1.5961 0.1812 C 0 0 0 0 0 0 1.8730 -0.3550 0.6108 C 0 0 0 0 0 0 2.8486 0.7974 0.4166 C 0 0 1 0 0 0 3.4466 0.8073 1.3297 H 0 0 0 0 0 0 3.7927 0.5338 -0.7867 C 0 0 2 0 0 0 4.1578 -0.9624 -0.9112 C 0 0 0 0 0 0 3.3954 -1.8868 -0.4690 N 0 0 0 0 0 0 5.4374 -1.3332 -1.6422 C 0 0 0 0 0 0 5.0278 1.4531 -0.7179 C 0 0 0 0 0 0 5.8166 1.3414 0.2196 O 0 0 0 0 0 0 5.1472 2.3641 -1.7019 N 0 0 0 0 0 0 6.1745 3.3229 -1.9112 C 0 0 0 0 0 0 7.4887 3.1847 -1.4020 C 0 0 0 0 0 0 8.4619 4.1663 -1.6719 C 0 0 0 0 0 0 8.1366 5.2881 -2.4571 C 0 0 0 0 0 0 6.8359 5.4259 -2.9765 C 0 0 0 0 0 0 5.8613 4.4453 -2.7079 C 0 0 0 0 0 0 2.1471 2.1157 0.3083 C 0 0 0 0 0 0 2.2119 3.2788 1.0231 C 0 0 0 0 0 0 1.2941 4.1758 0.4102 C 0 0 0 0 0 0 0.7408 3.4944 -0.6362 C 0 0 0 0 0 0 1.2594 2.2391 -0.7183 O 0 0 0 0 0 0 0.6195 -0.0861 1.2460 C 0 0 0 0 0 0 -0.3933 0.1061 1.7755 N 0 0 0 0 0 0 -4.8307 -6.3724 1.9875 H 0 0 0 0 0 0 -4.9559 -8.0958 2.3160 H 0 0 0 0 0 0 -3.9803 -7.0815 3.3736 H 0 0 0 0 0 0 -3.6506 -9.5171 1.0037 H 0 0 0 0 0 0 -1.7021 -9.9779 -0.4456 H 0 0 0 0 0 0 -0.0064 -8.2579 -0.8413 H 0 0 0 0 0 0 -2.4247 -4.3527 1.1681 H 0 0 0 0 0 0 -2.9758 -5.0621 2.6793 H 0 0 0 0 0 0 -1.2673 -4.8350 2.4160 H 0 0 0 0 0 0 -0.3120 -4.7920 0.5083 H 0 0 0 0 0 0 2.2353 -4.2142 -1.3523 H 0 0 0 0 0 0 2.9550 -4.5236 0.2160 H 0 0 0 0 0 0 3.2408 0.7672 -1.6981 H 0 0 0 0 0 0 5.4253 -2.3859 -1.9274 H 0 0 0 0 0 0 5.5536 -0.7410 -2.5498 H 0 0 0 0 0 0 6.3029 -1.1697 -0.9990 H 0 0 0 0 0 0 4.3656 2.4269 -2.3347 H 0 0 0 0 0 0 7.7753 2.3309 -0.8061 H 0 0 0 0 0 0 9.4607 4.0551 -1.2753 H 0 0 0 0 0 0 8.8851 6.0404 -2.6619 H 0 0 0 0 0 0 6.5855 6.2856 -3.5811 H 0 0 0 0 0 0 4.8684 4.5714 -3.1143 H 0 0 0 0 0 0 2.8406 3.4614 1.8835 H 0 0 0 0 0 0 1.0635 5.1905 0.7018 H 0 0 0 0 0 0 -0.0003 3.7404 -1.3838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 31 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 36 37 3 0 0 0 M END > ZINC04103381 > 16_R_31_15_18_17 > 9.5434 > 9.19481e-05 > 1 > 16_R_31_15_18_17 > 18_R_22_19_16_50 $$$$ ZINC04103381 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.3151 -6.9004 1.5618 C 0 0 0 0 0 0 -3.0409 -7.1023 0.7591 C 0 0 0 0 0 0 -2.9197 -8.2705 -0.0207 C 0 0 0 0 0 0 -1.7670 -8.4958 -0.7908 C 0 0 0 0 0 0 -0.7247 -7.5542 -0.7881 C 0 0 0 0 0 0 -0.8205 -6.3816 -0.0025 C 0 0 0 0 0 0 -1.9864 -6.1510 0.7756 C 0 0 0 0 0 0 -2.0892 -4.8815 1.6187 C 0 0 0 0 0 0 0.1941 -5.3850 0.0037 N 0 0 0 0 0 0 1.5024 -5.4776 -0.2955 C 0 0 0 0 0 0 2.0625 -6.5021 -0.6777 O 0 0 0 0 0 0 2.3221 -4.1965 -0.1504 C 0 0 0 0 0 0 1.7130 -3.0698 1.1465 S 0 0 0 0 0 0 2.7622 -1.6179 0.9538 C 0 0 0 0 0 0 2.4968 -0.4150 1.8558 C 0 0 1 0 0 0 2.9410 0.9116 1.2016 C 0 0 1 0 0 0 3.1701 1.5982 2.0184 H 0 0 0 0 0 0 4.2109 0.7156 0.3846 C 0 0 0 0 0 0 4.5467 -0.5162 -0.0923 C 0 0 0 0 0 0 3.7094 -1.6244 0.1002 N 0 0 0 0 0 0 5.8166 -0.8250 -0.8735 C 0 0 0 0 0 0 5.0645 1.8841 0.2032 C 0 0 0 0 0 0 5.5332 2.5330 1.1362 O 0 0 0 0 0 0 5.2047 2.2038 -1.0961 N 0 0 0 0 0 0 5.9570 3.2499 -1.6946 C 0 0 0 0 0 0 7.0121 3.9322 -1.0411 C 0 0 0 0 0 0 7.7248 4.9458 -1.7106 C 0 0 0 0 0 0 7.3978 5.2831 -3.0372 C 0 0 0 0 0 0 6.3578 4.6020 -3.6966 C 0 0 0 0 0 0 5.6440 3.5880 -3.0290 C 0 0 0 0 0 0 1.8685 1.5443 0.3697 C 0 0 0 0 0 0 1.1563 2.7060 0.4768 C 0 0 0 0 0 0 0.2727 2.7376 -0.6372 C 0 0 0 0 0 0 0.5114 1.5924 -1.3418 C 0 0 0 0 0 0 1.4849 0.8555 -0.7419 O 0 0 0 0 0 0 1.1152 -0.3792 2.3691 C 0 0 0 0 0 0 0.0313 -0.3517 2.7780 N 0 0 0 0 0 0 -4.7782 -5.9448 1.3147 H 0 0 0 0 0 0 -5.0457 -7.6826 1.3545 H 0 0 0 0 0 0 -4.1003 -6.9225 2.6305 H 0 0 0 0 0 0 -3.7142 -9.0027 -0.0375 H 0 0 0 0 0 0 -1.6825 -9.3897 -1.3911 H 0 0 0 0 0 0 0.1380 -7.7499 -1.4067 H 0 0 0 0 0 0 -2.2497 -4.0159 0.9758 H 0 0 0 0 0 0 -2.8987 -4.9087 2.3452 H 0 0 0 0 0 0 -1.1739 -4.7226 2.1897 H 0 0 0 0 0 0 -0.0890 -4.4906 0.3715 H 0 0 0 0 0 0 2.3164 -3.6805 -1.1108 H 0 0 0 0 0 0 3.3588 -4.4583 0.0648 H 0 0 0 0 0 0 3.1210 -0.5678 2.7358 H 0 0 0 0 0 0 5.9938 -1.9003 -0.9239 H 0 0 0 0 0 0 5.7425 -0.4550 -1.8961 H 0 0 0 0 0 0 6.6915 -0.3752 -0.4022 H 0 0 0 0 0 0 4.6620 1.6366 -1.7281 H 0 0 0 0 0 0 7.2986 3.6918 -0.0282 H 0 0 0 0 0 0 8.5259 5.4632 -1.2029 H 0 0 0 0 0 0 7.9461 6.0616 -3.5484 H 0 0 0 0 0 0 6.1071 4.8579 -4.7158 H 0 0 0 0 0 0 4.8484 3.0781 -3.5525 H 0 0 0 0 0 0 1.2558 3.4429 1.2614 H 0 0 0 0 0 0 -0.4501 3.5005 -0.8889 H 0 0 0 0 0 0 0.0976 1.1670 -2.2452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 14 20 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 31 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 36 37 3 0 0 0 M END > ZINC04103381 > 16_S_31_18_15_17 > 5.60316 > 6.5201e-05 > 1 > 15_S_14_36_16_50 > 16_S_31_18_15_17 $$$$ ZINC04103381 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.2690 -7.2615 2.3651 C 0 0 0 0 0 0 -3.0640 -7.4927 1.4690 C 0 0 0 0 0 0 -2.9334 -8.7445 0.8340 C 0 0 0 0 0 0 -1.8438 -9.0021 -0.0137 C 0 0 0 0 0 0 -0.8741 -8.0099 -0.2339 C 0 0 0 0 0 0 -0.9791 -6.7508 0.4030 C 0 0 0 0 0 0 -2.0824 -6.4878 1.2585 C 0 0 0 0 0 0 -2.1959 -5.1250 1.9386 C 0 0 0 0 0 0 -0.0392 -5.7041 0.1893 N 0 0 0 0 0 0 1.2198 -5.7401 -0.2830 C 0 0 0 0 0 0 1.7990 -6.7597 -0.6504 O 0 0 0 0 0 0 1.9656 -4.4052 -0.3553 C 0 0 0 0 0 0 1.0826 -2.9835 0.3794 S 0 0 0 0 0 0 2.1655 -1.5943 0.1671 C 0 0 0 0 0 0 1.8588 -0.3589 0.6197 C 0 0 0 0 0 0 2.8326 0.7946 0.4232 C 0 0 1 0 0 0 3.4476 0.7910 1.3250 H 0 0 0 0 0 0 3.7537 0.5463 -0.8011 C 0 0 2 0 0 0 4.1138 -0.9485 -0.9529 C 0 0 0 0 0 0 3.3581 -1.8779 -0.5094 N 0 0 0 0 0 0 5.3789 -1.3112 -1.7128 C 0 0 0 0 0 0 4.9914 1.4627 -0.7428 C 0 0 0 0 0 0 5.7974 1.3370 0.1783 O 0 0 0 0 0 0 5.0940 2.3870 -1.7161 N 0 0 0 0 0 0 6.1190 3.3471 -1.9313 C 0 0 0 0 0 0 7.4421 3.2000 -1.4487 C 0 0 0 0 0 0 8.4119 4.1838 -1.7232 C 0 0 0 0 0 0 8.0740 5.3168 -2.4867 C 0 0 0 0 0 0 6.7640 5.4637 -2.9797 C 0 0 0 0 0 0 5.7929 4.4809 -2.7065 C 0 0 0 0 0 0 2.1316 2.1154 0.3461 C 0 0 0 0 0 0 2.2117 3.2684 1.0755 C 0 0 0 0 0 0 1.2842 4.1751 0.4923 C 0 0 0 0 0 0 0.7103 3.5091 -0.5529 C 0 0 0 0 0 0 1.2250 2.2543 -0.6619 O 0 0 0 0 0 0 0.6179 -0.0969 1.2817 C 0 0 0 0 0 0 -0.3845 0.0894 1.8327 N 0 0 0 0 0 0 -4.8285 -6.3847 2.0382 H 0 0 0 0 0 0 -4.9505 -8.1123 2.3452 H 0 0 0 0 0 0 -3.9537 -7.1141 3.3983 H 0 0 0 0 0 0 -3.6724 -9.5173 0.9893 H 0 0 0 0 0 0 -1.7521 -9.9609 -0.5023 H 0 0 0 0 0 0 -0.0611 -8.2382 -0.9059 H 0 0 0 0 0 0 -2.4347 -4.3575 1.2019 H 0 0 0 0 0 0 -2.9587 -5.0868 2.7132 H 0 0 0 0 0 0 -1.2551 -4.8586 2.4213 H 0 0 0 0 0 0 -0.3355 -4.7908 0.4968 H 0 0 0 0 0 0 2.1777 -4.1911 -1.4029 H 0 0 0 0 0 0 2.9260 -4.5232 0.1473 H 0 0 0 0 0 0 3.1853 0.7931 -1.6987 H 0 0 0 0 0 0 5.3596 -2.3598 -2.0122 H 0 0 0 0 0 0 5.4791 -0.7066 -2.6141 H 0 0 0 0 0 0 6.2565 -1.1579 -1.0837 H 0 0 0 0 0 0 4.3009 2.4598 -2.3333 H 0 0 0 0 0 0 7.7384 2.3376 -0.8701 H 0 0 0 0 0 0 9.4177 4.0656 -1.3469 H 0 0 0 0 0 0 8.8198 6.0707 -2.6950 H 0 0 0 0 0 0 6.5039 6.3320 -3.5676 H 0 0 0 0 0 0 4.7928 4.6140 -3.0925 H 0 0 0 0 0 0 2.8566 3.4382 1.9265 H 0 0 0 0 0 0 1.0608 5.1861 0.8021 H 0 0 0 0 0 0 -0.0442 3.7665 -1.2830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 31 1 0 0 0 18 22 1 0 0 0 18 50 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 36 37 3 0 0 0 M END > ZINC04103381 > 16_R_31_15_18_17 > 18_R_22_19_16_50 > 9.5434 > 7.39619e-05 > 1 > 16_R_31_15_18_17 > 18_R_22_19_16_50 $$$$ ZINC04146236 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -2.2002 1.1964 5.3519 C 0 0 0 0 0 0 -2.2451 0.2970 4.1111 C 0 0 0 0 0 0 -2.2343 1.1010 2.8042 C 0 0 0 0 0 0 -2.2827 0.1980 1.5616 C 0 0 0 0 0 0 -2.2997 0.9592 0.3135 N 0 0 0 0 0 0 -3.1856 0.4373 -0.7255 C 0 0 0 0 0 0 -4.5771 0.9770 -0.6359 C 0 0 0 0 0 0 -5.3240 1.5225 0.3722 C 0 0 0 0 0 0 -6.5934 1.8351 -0.1878 C 0 0 0 0 0 0 -6.5275 1.4583 -1.4986 C 0 0 0 0 0 0 -5.3034 0.9382 -1.7881 O 0 0 0 0 0 0 -1.2553 1.7465 -0.0244 C 0 0 0 0 0 0 -0.0452 1.1194 -0.3884 C 0 0 0 0 0 0 1.0808 1.8789 -0.7512 C 0 0 0 0 0 0 1.0165 3.2878 -0.7534 C 0 0 0 0 0 0 -0.1865 3.9186 -0.3822 C 0 0 0 0 0 0 -1.3259 3.1667 -0.0245 C 0 0 0 0 0 0 -2.5696 3.9181 0.3612 C 0 0 0 0 0 0 -2.7799 4.2023 1.5410 O 0 0 0 0 0 0 -3.3745 4.3226 -0.6451 N 0 0 0 0 0 0 -3.1824 4.0484 -2.0698 C 0 0 0 0 0 0 -4.4717 4.5024 -2.7561 C 0 0 0 0 0 0 -5.0404 5.5619 -1.8208 C 0 0 0 0 0 0 -4.5802 5.1193 -0.4305 C 0 0 0 0 0 0 2.0670 4.0571 -1.0929 N 0 0 0 0 0 0 3.5595 3.6472 -1.8513 S 0 0 0 0 0 0 4.2374 4.9350 -2.0471 O 0 0 0 0 0 0 4.1578 2.5843 -1.0325 O 0 0 0 0 0 0 3.0385 2.9748 -3.4810 C 0 0 0 0 0 0 4.2418 2.5483 -4.3022 C 0 0 0 0 0 0 4.7908 3.4215 -5.2659 C 0 0 0 0 0 0 5.9011 3.0194 -6.0329 C 0 0 0 0 0 0 6.4672 1.7445 -5.8410 C 0 0 0 0 0 0 5.9239 0.8722 -4.8787 C 0 0 0 0 0 0 4.8134 1.2721 -4.1109 C 0 0 0 0 0 0 -2.2109 0.6022 6.2660 H 0 0 0 0 0 0 -1.2972 1.8077 5.3635 H 0 0 0 0 0 0 -3.0581 1.8691 5.3826 H 0 0 0 0 0 0 -3.1400 -0.3254 4.1503 H 0 0 0 0 0 0 -1.3933 -0.3840 4.1289 H 0 0 0 0 0 0 -1.3414 1.7269 2.7747 H 0 0 0 0 0 0 -3.0846 1.7834 2.7939 H 0 0 0 0 0 0 -3.1703 -0.4344 1.6195 H 0 0 0 0 0 0 -1.4252 -0.4762 1.5607 H 0 0 0 0 0 0 -2.7732 0.6678 -1.7088 H 0 0 0 0 0 0 -3.2164 -0.6515 -0.6688 H 0 0 0 0 0 0 -4.9879 1.6801 1.3867 H 0 0 0 0 0 0 -7.4446 2.2804 0.3063 H 0 0 0 0 0 0 -7.2232 1.4903 -2.3248 H 0 0 0 0 0 0 0.0276 0.0418 -0.3838 H 0 0 0 0 0 0 1.9916 1.3563 -1.0017 H 0 0 0 0 0 0 -0.2516 4.9973 -0.3658 H 0 0 0 0 0 0 -2.3309 4.6256 -2.4322 H 0 0 0 0 0 0 -2.9856 2.9938 -2.2639 H 0 0 0 0 0 0 -5.1650 3.6627 -2.8201 H 0 0 0 0 0 0 -4.3063 4.8733 -3.7682 H 0 0 0 0 0 0 -6.1245 5.6549 -1.8956 H 0 0 0 0 0 0 -4.6055 6.5337 -2.0589 H 0 0 0 0 0 0 -5.3341 4.4932 0.0482 H 0 0 0 0 0 0 -4.3927 5.9730 0.2230 H 0 0 0 0 0 0 2.0291 5.0255 -0.8160 H 0 0 0 0 0 0 2.3809 2.1269 -3.3086 H 0 0 0 0 0 0 2.4722 3.7481 -3.9944 H 0 0 0 0 0 0 4.3744 4.4071 -5.4176 H 0 0 0 0 0 0 6.3229 3.6921 -6.7656 H 0 0 0 0 0 0 7.3220 1.4387 -6.4266 H 0 0 0 0 0 0 6.3633 -0.1027 -4.7245 H 0 0 0 0 0 0 4.4147 0.5971 -3.3667 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 52 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 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 59 1 0 0 0 24 60 1 0 0 0 25 26 1 0 0 0 25 61 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 34 2 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 35 68 1 0 0 0 M END > ZINC04146236 > 14.7607 > 6.05947e-05 > 1 $$$$ ZINC04146244 3D Structure written by MMmdl. 66 68 0 0 1 0 999 V2000 -2.4377 -0.8569 -4.6716 C 0 0 0 0 0 0 -1.3658 -1.9519 -4.7261 C 0 0 0 0 0 0 -0.2532 -1.7298 -3.6946 C 0 0 0 0 0 0 0.8557 -2.7894 -3.7817 C 0 0 0 0 0 0 1.8428 -2.6403 -2.7095 N 0 0 0 0 0 0 3.2400 -2.5580 -3.1368 C 0 0 0 0 0 0 3.6185 -1.1975 -3.6290 C 0 0 0 0 0 0 4.4970 -0.2507 -3.1805 C 0 0 0 0 0 0 4.4101 0.8419 -4.0874 C 0 0 0 0 0 0 3.4818 0.4818 -5.0224 C 0 0 0 0 0 0 2.9888 -0.7579 -4.7557 O 0 0 0 0 0 0 1.5591 -3.0890 -1.4639 C 0 0 0 0 0 0 1.3638 -4.4815 -1.3234 C 0 0 0 0 0 0 0.9908 -5.0416 -0.0924 C 0 0 0 0 0 0 0.8108 -4.2111 1.0260 C 0 0 0 0 0 0 1.0665 -2.8335 0.9184 C 0 0 0 0 0 0 1.4266 -2.2425 -0.3151 C 0 0 0 0 0 0 1.6279 -0.7423 -0.3135 C 0 0 0 0 0 0 1.8450 -0.1377 0.7371 O 0 0 0 0 0 0 1.4600 -0.1081 -1.4752 N 0 0 0 0 0 0 1.4846 1.3303 -1.6898 C 0 0 0 0 0 0 0.0728 1.9238 -1.5753 C 0 0 0 0 0 0 0.0488 3.4323 -1.8427 C 0 0 0 0 0 0 0.3311 -4.7122 2.1729 N 0 0 0 0 0 0 -1.1507 -5.5715 2.3430 S 0 0 0 0 0 0 -0.8520 -6.9651 1.9836 O 0 0 0 0 0 0 -1.6543 -5.1979 3.6714 O 0 0 0 0 0 0 -2.1798 -4.8204 1.0790 C 0 0 0 0 0 0 -2.7148 -3.5361 1.2924 C 0 0 0 0 0 0 -3.4335 -2.8985 0.2595 C 0 0 0 0 0 0 -3.6215 -3.5375 -0.9909 C 0 0 0 0 0 0 -3.0925 -4.8375 -1.1806 C 0 0 0 0 0 0 -2.3747 -5.4789 -0.1502 C 0 0 0 0 0 0 -4.3481 -2.8561 -2.0828 N 0 3 0 0 0 0 -4.4450 -3.4333 -3.1609 O 0 0 0 0 0 0 -4.8122 -1.7425 -1.8616 O 0 5 0 0 0 0 -3.2340 -1.0557 -5.3896 H 0 0 0 0 0 0 -2.8942 -0.7949 -3.6837 H 0 0 0 0 0 0 -2.0165 0.1214 -4.9053 H 0 0 0 0 0 0 -0.9374 -1.9854 -5.7288 H 0 0 0 0 0 0 -1.8343 -2.9227 -4.5576 H 0 0 0 0 0 0 -0.6926 -1.7305 -2.6960 H 0 0 0 0 0 0 0.1818 -0.7414 -3.8480 H 0 0 0 0 0 0 1.3390 -2.7265 -4.7581 H 0 0 0 0 0 0 0.4102 -3.7839 -3.7368 H 0 0 0 0 0 0 3.8949 -2.8337 -2.3083 H 0 0 0 0 0 0 3.4260 -3.2942 -3.9201 H 0 0 0 0 0 0 5.1229 -0.3352 -2.3038 H 0 0 0 0 0 0 4.9565 1.7736 -4.0588 H 0 0 0 0 0 0 3.0727 0.9623 -5.8997 H 0 0 0 0 0 0 1.4802 -5.1359 -2.1747 H 0 0 0 0 0 0 0.8183 -6.1063 -0.0179 H 0 0 0 0 0 0 0.9362 -2.2004 1.7853 H 0 0 0 0 0 0 1.3870 -0.7223 -2.2821 H 0 0 0 0 0 0 2.1643 1.8097 -0.9825 H 0 0 0 0 0 0 1.8884 1.5171 -2.6847 H 0 0 0 0 0 0 -0.5961 1.4235 -2.2772 H 0 0 0 0 0 0 -0.3250 1.7308 -0.5777 H 0 0 0 0 0 0 0.6780 3.9680 -1.1310 H 0 0 0 0 0 0 0.4067 3.6615 -2.8468 H 0 0 0 0 0 0 -0.9636 3.8269 -1.7524 H 0 0 0 0 0 0 0.5187 -4.1642 2.9973 H 0 0 0 0 0 0 -2.5501 -3.0410 2.2389 H 0 0 0 0 0 0 -3.8302 -1.9066 0.4247 H 0 0 0 0 0 0 -3.2260 -5.3429 -2.1267 H 0 0 0 0 0 0 -1.9502 -6.4610 -0.3035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 53 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 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 23 61 1 0 0 0 24 25 1 0 0 0 24 62 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC04146244 > -3.74669 > 8.55248e-05 > 1 $$$$ ZINC04186872 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 10.6868 10.3740 -0.1625 C 0 0 0 0 0 0 9.4027 9.8507 0.1324 O 0 0 0 0 0 0 8.3738 10.4733 -0.6173 C 0 0 0 0 0 0 7.0360 9.8333 -0.2303 C 0 0 0 0 0 0 5.8503 10.4513 -0.9847 C 0 0 0 0 0 0 4.5956 9.8235 -0.5948 N 0 0 0 0 0 0 3.3967 10.2151 -1.0441 C 0 0 0 0 0 0 3.2533 11.1304 -1.8525 O 0 0 0 0 0 0 2.2374 9.4124 -0.5191 C 0 0 0 0 0 0 2.2660 8.0137 -0.7170 C 0 0 0 0 0 0 1.2263 7.1830 -0.2421 C 0 0 0 0 0 0 0.1265 7.7699 0.4115 C 0 0 0 0 0 0 0.0855 9.1598 0.6179 C 0 0 0 0 0 0 1.1299 9.9934 0.1635 C 0 0 0 0 0 0 1.0403 11.3111 0.4389 N 0 0 0 0 0 0 1.0577 11.7837 1.8198 C 0 0 0 0 0 0 1.7636 13.1405 1.9504 C 0 0 0 0 0 0 1.2370 14.1582 0.9578 C 0 0 0 0 0 0 1.3549 15.5380 1.2257 C 0 0 0 0 0 0 0.8707 16.4808 0.2987 C 0 0 0 0 0 0 0.2706 16.0462 -0.8985 C 0 0 0 0 0 0 0.1545 14.6687 -1.1682 C 0 0 0 0 0 0 0.6355 13.7191 -0.2438 C 0 0 0 0 0 0 0.4963 12.2347 -0.5593 C 0 0 0 0 0 0 1.2127 5.7756 -0.4281 N 0 0 0 0 0 0 2.2558 4.9373 -0.5516 C 0 0 0 0 0 0 3.4348 5.2832 -0.5927 O 0 0 0 0 0 0 1.8855 3.4910 -0.7103 C 0 0 0 0 0 0 0.7959 2.9314 -0.0033 C 0 0 0 0 0 0 0.4796 1.5679 -0.1539 C 0 0 0 0 0 0 1.2539 0.7534 -1.0025 C 0 0 0 0 0 0 2.3583 1.2887 -1.7052 C 0 0 0 0 0 0 2.6654 2.6600 -1.5453 C 0 0 0 0 0 0 3.1754 0.4307 -2.5887 N 0 3 0 0 0 0 2.8819 -0.7578 -2.6730 O 0 0 0 0 0 0 4.1053 0.9462 -3.2005 O 0 5 0 0 0 0 10.7419 11.4392 0.0660 H 0 0 0 0 0 0 11.4379 9.8625 0.4396 H 0 0 0 0 0 0 10.9419 10.2273 -1.2129 H 0 0 0 0 0 0 8.5569 10.3460 -1.6857 H 0 0 0 0 0 0 8.3536 11.5444 -0.4092 H 0 0 0 0 0 0 6.8879 9.9442 0.8447 H 0 0 0 0 0 0 7.0841 8.7619 -0.4295 H 0 0 0 0 0 0 5.9860 10.3384 -2.0619 H 0 0 0 0 0 0 5.7932 11.5230 -0.7833 H 0 0 0 0 0 0 4.6194 9.0526 0.0545 H 0 0 0 0 0 0 3.1002 7.5914 -1.2586 H 0 0 0 0 0 0 -0.6901 7.1635 0.7743 H 0 0 0 0 0 0 -0.7596 9.5914 1.1342 H 0 0 0 0 0 0 0.0260 11.8783 2.1615 H 0 0 0 0 0 0 1.5398 11.0505 2.4679 H 0 0 0 0 0 0 1.6556 13.5204 2.9666 H 0 0 0 0 0 0 2.8317 13.0168 1.7682 H 0 0 0 0 0 0 1.8190 15.8774 2.1401 H 0 0 0 0 0 0 0.9630 17.5371 0.5043 H 0 0 0 0 0 0 -0.0975 16.7688 -1.6120 H 0 0 0 0 0 0 -0.3018 14.3399 -2.0905 H 0 0 0 0 0 0 0.9627 12.0487 -1.5267 H 0 0 0 0 0 0 -0.5644 12.0159 -0.6871 H 0 0 0 0 0 0 0.3115 5.3287 -0.3982 H 0 0 0 0 0 0 0.2045 3.5336 0.6717 H 0 0 0 0 0 0 -0.3529 1.1413 0.3879 H 0 0 0 0 0 0 1.0030 -0.2926 -1.1084 H 0 0 0 0 0 0 3.5119 3.0831 -2.0697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 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 47 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 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 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 2 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 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC04186872 > 36.3249 > 0.000114438 > 1 $$$$ ZINC04189601 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -5.2174 0.9389 6.4415 C 0 0 0 0 0 0 -4.7575 0.0201 5.3069 C 0 0 0 0 0 0 -3.8258 0.7168 4.4978 O 0 0 0 0 0 0 -3.2434 0.0886 3.4590 C 0 0 0 0 0 0 -3.5055 -1.0780 3.1601 O 0 0 0 0 0 0 -2.2216 0.9332 2.7600 C 0 0 0 0 0 0 -1.8095 0.6908 1.4806 C 0 0 0 0 0 0 -0.7670 1.4672 0.8922 N 0 0 0 0 0 0 -0.4424 2.6984 1.3741 C 0 0 0 0 0 0 0.4125 3.4264 0.8677 O 0 0 0 0 0 0 -1.1987 3.2198 2.5952 C 0 0 0 0 0 0 -1.6068 2.0905 3.5573 C 0 0 2 0 0 0 -2.3675 2.5403 4.1948 H 0 0 0 0 0 0 -0.4507 1.6835 4.4725 C 0 0 0 0 0 0 0.4156 0.6129 4.1500 C 0 0 0 0 0 0 1.4849 0.2787 5.0019 C 0 0 0 0 0 0 1.6974 1.0072 6.1867 C 0 0 0 0 0 0 0.8382 2.0716 6.5181 C 0 0 0 0 0 0 -0.2296 2.4082 5.6638 C 0 0 0 0 0 0 0.1479 0.8425 -0.0914 C 0 0 0 0 0 0 1.2769 0.0722 0.5809 C 0 0 0 0 0 0 1.1844 -1.3278 0.7244 C 0 0 0 0 0 0 2.1991 -2.0407 1.3893 C 0 0 0 0 0 0 3.3155 -1.3591 1.9103 C 0 0 0 0 0 0 3.4293 0.0427 1.7594 C 0 0 0 0 0 0 2.4010 0.7504 1.1004 C 0 0 0 0 0 0 4.5999 0.7899 2.3292 C 0 0 0 0 0 0 4.4908 1.9373 2.7529 O 0 0 0 0 0 0 5.7673 0.1461 2.2819 N 0 0 0 0 0 0 7.0222 0.7087 2.7444 C 0 0 0 0 0 0 8.1775 -0.2231 2.4406 C 0 0 0 0 0 0 9.1746 -0.4696 3.4005 C 0 0 0 0 0 0 10.2187 -1.3533 3.0770 C 0 0 0 0 0 0 10.3103 -1.9787 1.8884 N 0 0 0 0 0 0 9.3579 -1.7382 0.9682 C 0 0 0 0 0 0 8.2712 -0.8758 1.1955 C 0 0 0 0 0 0 -2.4515 -0.3445 0.5483 C 0 0 0 0 0 0 -5.9350 0.4301 7.0851 H 0 0 0 0 0 0 -4.3741 1.2484 7.0593 H 0 0 0 0 0 0 -5.6959 1.8366 6.0497 H 0 0 0 0 0 0 -5.6105 -0.2940 4.7035 H 0 0 0 0 0 0 -4.2944 -0.8791 5.7163 H 0 0 0 0 0 0 -2.0906 3.7210 2.2194 H 0 0 0 0 0 0 -0.6075 3.9788 3.1090 H 0 0 0 0 0 0 0.2838 0.0404 3.2442 H 0 0 0 0 0 0 2.1462 -0.5335 4.7378 H 0 0 0 0 0 0 2.5218 0.7538 6.8370 H 0 0 0 0 0 0 1.0029 2.6352 7.4247 H 0 0 0 0 0 0 -0.8755 3.2336 5.9262 H 0 0 0 0 0 0 0.5954 1.5975 -0.7405 H 0 0 0 0 0 0 -0.3483 0.1820 -0.7961 H 0 0 0 0 0 0 0.3267 -1.8605 0.3399 H 0 0 0 0 0 0 2.1140 -3.1112 1.5093 H 0 0 0 0 0 0 4.0721 -1.9207 2.4386 H 0 0 0 0 0 0 2.4765 1.8260 1.0076 H 0 0 0 0 0 0 5.7946 -0.7752 1.8767 H 0 0 0 0 0 0 7.2025 1.6683 2.2561 H 0 0 0 0 0 0 6.9590 0.9010 3.8169 H 0 0 0 0 0 0 9.1497 0.0035 4.3713 H 0 0 0 0 0 0 10.9993 -1.5650 3.7928 H 0 0 0 0 0 0 9.4638 -2.2487 0.0223 H 0 0 0 0 0 0 7.5442 -0.7113 0.4137 H 0 0 0 0 0 0 -2.3939 -0.0687 -0.5033 H 0 0 0 0 0 0 -2.0017 -1.3272 0.6915 H 0 0 0 0 0 0 -3.5210 -0.4350 0.7372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 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 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 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 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 M END > ZINC04189601 > 12_R_6_14_11_13 > -20.2582 > 5.72973e-05 > 1 > 12_R_6_14_11_13 $$$$ ZINC04191689 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 -8.6252 0.8130 4.0526 C 0 0 0 0 0 0 -9.4353 1.9717 3.9435 O 0 0 0 0 0 0 -9.5560 2.4272 2.6076 C 0 0 0 0 0 0 -10.2468 3.7943 2.6223 C 0 0 0 0 0 0 -10.3224 4.4370 1.2239 C 0 0 0 0 0 0 -10.5305 5.8843 1.2966 N 0 0 0 0 0 0 -9.4193 6.8501 1.0956 C 0 0 1 0 0 0 -9.0202 6.7645 0.0846 H 0 0 0 0 0 0 -10.1269 8.1732 1.2256 C 0 0 0 0 0 0 -9.6015 9.4754 1.1756 C 0 0 0 0 0 0 -10.5037 10.5530 1.3363 C 0 0 0 0 0 0 -11.8865 10.3150 1.5439 C 0 0 0 0 0 0 -12.3905 8.9944 1.5977 C 0 0 0 0 0 0 -11.4732 7.9424 1.4350 C 0 0 0 0 0 0 -11.7315 6.4838 1.4630 C 0 0 0 0 0 0 -12.8341 5.9558 1.6060 O 0 0 0 0 0 0 -8.3856 6.6747 2.1124 N 0 0 0 0 0 0 -7.4272 5.7295 2.1577 C 0 0 0 0 0 0 -6.9970 5.2594 3.4147 C 0 0 0 0 0 0 -6.0602 4.2117 3.5004 C 0 0 0 0 0 0 -5.5153 3.6398 2.3317 C 0 0 0 0 0 0 -5.9291 4.1278 1.0712 C 0 0 0 0 0 0 -6.8753 5.1680 0.9854 C 0 0 0 0 0 0 -4.5511 2.4957 2.4427 C 0 0 0 0 0 0 -4.6542 1.6584 3.3354 O 0 0 0 0 0 0 -3.5590 2.4923 1.5464 N 0 0 0 0 0 0 -2.5053 1.4869 1.5105 C 0 0 0 0 0 0 -1.5425 1.7376 0.3414 C 0 0 0 0 0 0 -0.4373 0.7008 0.2835 C 0 0 0 0 0 0 0.7839 0.9307 0.9439 C 0 0 0 0 0 0 1.8064 -0.0336 0.8917 C 0 0 0 0 0 0 1.6217 -1.2443 0.1783 C 0 0 0 0 0 0 0.3947 -1.4803 -0.4844 C 0 0 0 0 0 0 -0.6294 -0.5014 -0.4263 C 0 0 0 0 0 0 0.2694 -2.6761 -1.1615 O 0 0 0 0 0 0 -0.9600 -2.9647 -1.8086 C 0 0 0 0 0 0 2.5827 -2.2303 0.0873 O 0 0 0 0 0 0 3.8201 -2.0345 0.7539 C 0 0 0 0 0 0 -7.6039 1.0127 3.7236 H 0 0 0 0 0 0 -8.5830 0.4919 5.0934 H 0 0 0 0 0 0 -9.0296 -0.0099 3.4620 H 0 0 0 0 0 0 -10.1238 1.7111 2.0119 H 0 0 0 0 0 0 -8.5659 2.5237 2.1578 H 0 0 0 0 0 0 -9.6986 4.4439 3.3033 H 0 0 0 0 0 0 -11.2489 3.7015 3.0432 H 0 0 0 0 0 0 -11.1254 3.9758 0.6468 H 0 0 0 0 0 0 -9.4081 4.2446 0.6657 H 0 0 0 0 0 0 -8.5450 9.6420 1.0216 H 0 0 0 0 0 0 -10.1354 11.5682 1.3024 H 0 0 0 0 0 0 -12.5617 11.1497 1.6661 H 0 0 0 0 0 0 -13.4401 8.7935 1.7611 H 0 0 0 0 0 0 -8.6277 7.0917 3.0006 H 0 0 0 0 0 0 -7.4104 5.6651 4.3266 H 0 0 0 0 0 0 -5.7671 3.8346 4.4705 H 0 0 0 0 0 0 -5.5460 3.6922 0.1603 H 0 0 0 0 0 0 -7.1790 5.5131 0.0091 H 0 0 0 0 0 0 -3.5265 3.2551 0.8897 H 0 0 0 0 0 0 -2.9544 0.4956 1.4223 H 0 0 0 0 0 0 -1.9609 1.5022 2.4567 H 0 0 0 0 0 0 -1.0936 2.7283 0.4276 H 0 0 0 0 0 0 -2.0854 1.7268 -0.6049 H 0 0 0 0 0 0 0.9443 1.8459 1.4956 H 0 0 0 0 0 0 2.7277 0.1800 1.4104 H 0 0 0 0 0 0 -1.5751 -0.6564 -0.9214 H 0 0 0 0 0 0 -1.7879 -2.9913 -1.0988 H 0 0 0 0 0 0 -1.1769 -2.2394 -2.5938 H 0 0 0 0 0 0 -0.8965 -3.9469 -2.2766 H 0 0 0 0 0 0 4.3469 -1.1607 0.3683 H 0 0 0 0 0 0 3.6809 -1.9294 1.8306 H 0 0 0 0 0 0 4.4577 -2.9027 0.5879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 38 70 1 0 0 0 M END > ZINC04191689 > 7_S_6_17_9_8 > 27.1686 > 7.51829e-05 > 1 > 7_S_6_17_9_8 $$$$ ZINC04192085 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -9.9533 -2.5232 -0.4559 C 0 0 0 0 0 0 -8.9084 -1.9603 -1.3083 N 0 0 0 0 0 0 -9.1829 -2.0593 -2.7399 C 0 0 0 0 0 0 -7.7796 -1.3908 -0.8105 C 0 0 0 0 0 0 -7.6838 -1.0355 0.5552 C 0 0 0 0 0 0 -6.5135 -0.4450 1.0700 C 0 0 0 0 0 0 -5.4026 -0.1922 0.2358 C 0 0 0 0 0 0 -5.4930 -0.5461 -1.1294 C 0 0 0 0 0 0 -6.6648 -1.1358 -1.6431 C 0 0 0 0 0 0 -4.1929 0.4236 0.7950 C 0 0 0 0 0 0 -4.0398 0.7635 2.0834 N 0 0 0 0 0 0 -2.7993 1.3281 2.3457 N 0 0 0 0 0 0 -2.0398 1.3949 1.2467 C 0 0 0 0 0 0 -2.7909 0.7862 -0.2165 S 0 0 0 0 0 0 -0.7361 1.9382 1.2191 N 0 0 0 0 0 0 0.0763 2.2757 2.2317 C 0 0 0 0 0 0 -0.1822 2.0948 3.4197 O 0 0 0 0 0 0 1.4367 2.8815 1.8192 C 0 0 1 0 0 0 1.2479 3.7460 1.1797 H 0 0 0 0 0 0 2.2317 3.3370 3.0666 C 0 0 0 0 0 0 3.5874 3.9504 2.7551 C 0 0 0 0 0 0 4.7735 3.2597 3.0852 C 0 0 0 0 0 0 6.0277 3.8222 2.7787 C 0 0 0 0 0 0 6.1017 5.0768 2.1437 C 0 0 0 0 0 0 4.9207 5.7707 1.8177 C 0 0 0 0 0 0 3.6658 5.2097 2.1237 C 0 0 0 0 0 0 2.2554 1.9097 1.0898 N 0 0 0 0 0 0 2.0738 1.5135 -0.1750 C 0 0 0 0 0 0 1.1128 1.8844 -0.8507 O 0 0 0 0 0 0 3.1189 0.5721 -0.7028 C 0 0 0 0 0 0 3.4868 -0.5486 0.0756 C 0 0 0 0 0 0 4.4461 -1.4668 -0.3875 C 0 0 0 0 0 0 5.0566 -1.2794 -1.6488 C 0 0 0 0 0 0 4.6861 -0.1642 -2.4245 C 0 0 0 0 0 0 3.7195 0.7716 -1.9729 C 0 0 0 0 0 0 3.3554 1.8845 -2.7056 O 0 0 0 0 0 0 3.8913 2.0498 -4.0102 C 0 0 0 0 0 0 6.0050 -2.1236 -2.1843 O 0 0 0 0 0 0 6.3898 -3.2650 -1.4321 C 0 0 0 0 0 0 -10.5596 -1.7280 -0.0202 H 0 0 0 0 0 0 -10.6180 -3.1893 -1.0073 H 0 0 0 0 0 0 -9.5185 -3.1088 0.3554 H 0 0 0 0 0 0 -8.5976 -2.8644 -3.1858 H 0 0 0 0 0 0 -10.2362 -2.2573 -2.9425 H 0 0 0 0 0 0 -8.9318 -1.1274 -3.2484 H 0 0 0 0 0 0 -8.5084 -1.1989 1.2316 H 0 0 0 0 0 0 -6.4761 -0.1838 2.1180 H 0 0 0 0 0 0 -4.6697 -0.3760 -1.8057 H 0 0 0 0 0 0 -6.6841 -1.3981 -2.6895 H 0 0 0 0 0 0 -0.3184 2.0355 0.2972 H 0 0 0 0 0 0 1.6511 4.0775 3.6200 H 0 0 0 0 0 0 2.3693 2.5018 3.7562 H 0 0 0 0 0 0 4.7308 2.2985 3.5769 H 0 0 0 0 0 0 6.9345 3.2925 3.0327 H 0 0 0 0 0 0 7.0642 5.5083 1.9093 H 0 0 0 0 0 0 4.9775 6.7345 1.3325 H 0 0 0 0 0 0 2.7657 5.7505 1.8687 H 0 0 0 0 0 0 3.0952 1.5956 1.5491 H 0 0 0 0 0 0 3.0195 -0.7210 1.0345 H 0 0 0 0 0 0 4.6916 -2.3091 0.2412 H 0 0 0 0 0 0 5.1743 -0.0495 -3.3795 H 0 0 0 0 0 0 4.9740 2.1790 -3.9829 H 0 0 0 0 0 0 3.6414 1.2061 -4.6549 H 0 0 0 0 0 0 3.4650 2.9457 -4.4614 H 0 0 0 0 0 0 5.5429 -3.9290 -1.2536 H 0 0 0 0 0 0 7.1374 -3.8282 -1.9904 H 0 0 0 0 0 0 6.8358 -2.9819 -0.4778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 49 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 50 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 27 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC04192085 > 18_R_27_16_20_19 > -5.93914 > 5.29034e-05 > 1 > 18_R_27_16_20_19 $$$$ ZINC04214970 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 0.8704 1.8090 2.9264 C 0 0 0 0 0 0 0.1835 0.4763 3.1186 C 0 0 0 0 0 0 0.6170 -0.5370 2.3801 N 0 0 0 0 0 0 0.0115 -1.7199 2.5601 C 0 0 0 0 0 0 -1.0336 -1.8923 3.4840 C 0 0 0 0 0 0 -1.3830 -0.7481 4.2131 C 0 0 0 0 0 0 -0.7837 0.4269 4.0299 N 0 0 0 0 0 0 -2.3480 -0.7494 5.1296 N 0 0 0 0 0 0 -1.7360 -3.2413 3.6099 C 0 0 0 0 0 0 -2.8443 -3.4184 2.6615 N 0 0 0 0 0 0 -4.0786 -2.9316 2.9278 C 0 0 0 0 0 0 -5.0588 -3.0548 2.1935 O 0 0 0 0 0 0 -2.5663 -4.0831 1.4561 C 0 0 0 0 0 0 -2.4279 -3.4361 0.2722 C 0 0 0 0 0 0 -2.5198 -1.9183 0.1049 C 0 0 0 0 0 0 -1.3533 -1.3228 -0.6949 C 0 0 0 0 0 0 -1.3187 0.0736 -0.4690 O 0 0 0 0 0 0 -0.2549 0.7855 -0.8790 C 0 0 0 0 0 0 0.6711 0.3086 -1.5382 O 0 0 0 0 0 0 -0.3113 2.2110 -0.4427 C 0 0 0 0 0 0 -1.4006 2.7211 0.3058 C 0 0 0 0 0 0 -1.4163 4.0682 0.7181 C 0 0 0 0 0 0 -0.3453 4.9195 0.3881 C 0 0 0 0 0 0 0.7413 4.4239 -0.3565 C 0 0 0 0 0 0 0.7571 3.0772 -0.7698 C 0 0 0 0 0 0 -2.0666 -4.3609 -1.2060 S 0 0 0 0 0 0 -3.5707 -4.1810 -2.2130 C 0 0 0 0 0 0 -4.5404 -3.5460 -1.8009 O 0 0 0 0 0 0 -3.5386 -4.8644 -3.5436 C 0 0 0 0 0 0 -2.3751 -5.4791 -4.0729 C 0 0 0 0 0 0 -2.4063 -6.1057 -5.3346 C 0 0 0 0 0 0 -3.5960 -6.1269 -6.0851 C 0 0 0 0 0 0 -4.7565 -5.5187 -5.5737 C 0 0 0 0 0 0 -4.7261 -4.8918 -4.3128 C 0 0 0 0 0 0 -2.4472 -5.5932 1.6168 C 0 0 0 0 0 0 0.1380 2.6155 2.9020 H 0 0 0 0 0 0 1.5621 1.9948 3.7469 H 0 0 0 0 0 0 1.4303 1.8321 1.9914 H 0 0 0 0 0 0 0.3507 -2.5378 1.9414 H 0 0 0 0 0 0 -2.4985 -1.5905 5.6590 H 0 0 0 0 0 0 -2.3927 0.1029 5.6677 H 0 0 0 0 0 0 -2.0927 -3.3834 4.6309 H 0 0 0 0 0 0 -0.9948 -4.0278 3.4596 H 0 0 0 0 0 0 -4.1045 -2.4165 3.9000 H 0 0 0 0 0 0 -2.5366 -1.4303 1.0773 H 0 0 0 0 0 0 -3.4690 -1.6576 -0.3633 H 0 0 0 0 0 0 -1.4586 -1.5300 -1.7605 H 0 0 0 0 0 0 -0.4125 -1.7652 -0.3630 H 0 0 0 0 0 0 -2.2325 2.0860 0.5761 H 0 0 0 0 0 0 -2.2520 4.4469 1.2889 H 0 0 0 0 0 0 -0.3587 5.9529 0.7036 H 0 0 0 0 0 0 1.5636 5.0763 -0.6130 H 0 0 0 0 0 0 1.5983 2.7069 -1.3396 H 0 0 0 0 0 0 -1.4388 -5.4825 -3.5361 H 0 0 0 0 0 0 -1.5138 -6.5703 -5.7289 H 0 0 0 0 0 0 -3.6182 -6.6072 -7.0528 H 0 0 0 0 0 0 -5.6718 -5.5313 -6.1479 H 0 0 0 0 0 0 -5.6281 -4.4287 -3.9357 H 0 0 0 0 0 0 -1.4538 -5.9330 1.3223 H 0 0 0 0 0 0 -2.6219 -5.9137 2.6447 H 0 0 0 0 0 0 -3.1836 -6.0961 0.9887 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 4 5 1 0 0 0 4 39 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 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 44 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 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 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 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 27 28 2 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 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC04214970 > -68.8224 > 9.21065e-05 > 1 $$$$ ZINC04242180 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 7.2065 7.1329 -1.6340 C 0 0 0 0 0 0 6.5109 7.7763 -0.4154 C 0 0 0 0 0 0 6.4646 9.3003 -0.6214 C 0 0 0 0 0 0 7.2652 7.4768 0.8976 C 0 0 0 0 0 0 5.1301 7.3972 -0.3319 O 0 0 0 0 0 0 4.6941 6.1280 -0.1488 C 0 0 0 0 0 0 5.4151 5.1388 -0.0319 O 0 0 0 0 0 0 3.3112 6.1661 -0.1216 N 0 0 0 0 0 0 2.4241 5.0777 0.0497 C 0 0 0 0 0 0 2.7573 3.7115 0.2460 C 0 0 0 0 0 0 1.5795 3.0222 0.3594 C 0 0 0 0 0 0 0.5260 3.9486 0.2466 N 0 0 0 0 0 0 1.0686 5.2108 0.0519 C 0 0 0 0 0 0 -0.9085 3.7121 0.3173 C 0 0 0 0 0 0 1.4272 1.5718 0.5714 C 0 0 0 0 0 0 2.3955 0.8390 0.7758 O 0 0 0 0 0 0 0.1670 1.1246 0.4982 O 0 0 0 0 0 0 -0.0959 -0.2551 0.6784 C 0 0 0 0 0 0 -1.5752 -0.5583 0.5455 C 0 0 0 0 0 0 -2.2416 -1.2975 1.5427 C 0 0 0 0 0 0 -3.6152 -1.5847 1.4141 C 0 0 0 0 0 0 -4.3402 -1.1383 0.2820 C 0 0 0 0 0 0 -3.6616 -0.4022 -0.7160 C 0 0 0 0 0 0 -2.2883 -0.1160 -0.5868 C 0 0 0 0 0 0 -5.7943 -1.4249 0.1154 C 0 0 0 0 0 0 -6.4597 -1.0500 -0.8515 O 0 0 0 0 0 0 -6.3061 -2.1320 1.1255 O 0 0 0 0 0 0 -7.6820 -2.4804 1.0990 C 0 0 0 0 0 0 -8.0592 -3.2749 2.3547 C 0 0 0 0 0 0 -7.2036 -3.5162 3.2094 O 0 0 0 0 0 0 -9.4774 -3.7253 2.4812 C 0 0 0 0 0 0 -10.4527 -3.4400 1.4930 C 0 0 0 0 0 0 -11.7806 -3.8838 1.6513 C 0 0 0 0 0 0 -12.1503 -4.6156 2.7948 C 0 0 0 0 0 0 -11.1909 -4.9046 3.7823 C 0 0 0 0 0 0 -9.8631 -4.4619 3.6257 C 0 0 0 0 0 0 6.6553 7.3281 -2.5542 H 0 0 0 0 0 0 8.2154 7.5250 -1.7640 H 0 0 0 0 0 0 7.2983 6.0515 -1.5300 H 0 0 0 0 0 0 5.9641 9.7979 0.2101 H 0 0 0 0 0 0 7.4666 9.7228 -0.7020 H 0 0 0 0 0 0 5.9237 9.5614 -1.5317 H 0 0 0 0 0 0 7.3589 6.4063 1.0818 H 0 0 0 0 0 0 8.2765 7.8831 0.8723 H 0 0 0 0 0 0 6.7552 7.9137 1.7566 H 0 0 0 0 0 0 2.9204 7.0857 -0.2400 H 0 0 0 0 0 0 3.7404 3.2639 0.2983 H 0 0 0 0 0 0 0.4382 6.0809 -0.0632 H 0 0 0 0 0 0 -1.1623 3.2289 1.2613 H 0 0 0 0 0 0 -1.4535 4.6546 0.2591 H 0 0 0 0 0 0 -1.2240 3.0811 -0.5140 H 0 0 0 0 0 0 0.4503 -0.8364 -0.0659 H 0 0 0 0 0 0 0.2575 -0.5703 1.6614 H 0 0 0 0 0 0 -1.7029 -1.6459 2.4124 H 0 0 0 0 0 0 -4.1019 -2.1518 2.1958 H 0 0 0 0 0 0 -4.1946 -0.0541 -1.5902 H 0 0 0 0 0 0 -1.7807 0.4462 -1.3578 H 0 0 0 0 0 0 -8.2917 -1.5773 1.0493 H 0 0 0 0 0 0 -7.8932 -3.0835 0.2149 H 0 0 0 0 0 0 -10.2104 -2.8816 0.6011 H 0 0 0 0 0 0 -12.5190 -3.6627 0.8936 H 0 0 0 0 0 0 -13.1691 -4.9554 2.9150 H 0 0 0 0 0 0 -11.4721 -5.4666 4.6615 H 0 0 0 0 0 0 -9.1373 -4.6925 4.3942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 4 45 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 46 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 47 1 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 13 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 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 52 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 57 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 58 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC04242180 > 14.9544 > 7.61073e-05 > 1 $$$$ ZINC04301441 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 0.9994 -13.8680 -4.8728 C 0 0 0 0 0 0 1.2200 -13.4962 -3.4144 C 0 0 0 0 0 0 1.3892 -14.4331 -2.4591 C 0 0 0 0 0 0 1.5978 -14.0683 -1.0800 C 0 0 0 0 0 0 1.6209 -12.7684 -0.7498 C 0 0 0 0 0 0 1.4484 -11.7402 -1.7070 N 0 0 0 0 0 0 1.2422 -12.0711 -3.0869 C 0 0 0 0 0 0 1.0869 -11.1273 -3.9677 N 0 0 0 0 0 0 1.1149 -9.7881 -3.5891 C 0 0 0 0 0 0 1.2953 -9.4154 -2.3110 C 0 0 0 0 0 0 1.4812 -10.4389 -1.2761 C 0 0 0 0 0 0 1.6534 -10.1237 -0.0963 O 0 0 0 0 0 0 1.2919 -8.0166 -1.9382 C 0 0 0 0 0 0 1.0682 -7.0610 -2.8672 C 0 0 0 0 0 0 0.8487 -7.4842 -4.2324 C 0 0 0 0 0 0 0.9194 -8.8123 -4.5810 N 0 0 0 0 0 0 0.8053 -9.2076 -6.0109 C 0 0 0 0 0 0 -0.5884 -8.9930 -6.5655 C 0 0 0 0 0 0 -1.7181 -9.5328 -5.9223 C 0 0 0 0 0 0 -2.9905 -9.2780 -6.4671 C 0 0 0 0 0 0 -3.1705 -8.5247 -7.5658 N 0 0 0 0 0 0 -2.0943 -8.0214 -8.1938 C 0 0 0 0 0 0 -0.7812 -8.2116 -7.7213 C 0 0 0 0 0 0 1.0327 -5.6320 -2.4865 C 0 0 0 0 0 0 0.8545 -4.7249 -3.2988 O 0 0 0 0 0 0 1.2037 -5.3579 -1.1832 N 0 0 0 0 0 0 1.1900 -4.0051 -0.6335 C 0 0 0 0 0 0 1.3883 -4.0218 0.8890 C 0 0 0 0 0 0 1.3646 -2.6237 1.4734 C 0 0 0 0 0 0 0.1411 -2.0347 1.8511 C 0 0 0 0 0 0 0.1202 -0.7331 2.3870 C 0 0 0 0 0 0 1.3116 -0.0009 2.5556 C 0 0 0 0 0 0 2.5391 -0.5975 2.1743 C 0 0 0 0 0 0 2.5631 -1.8995 1.6369 C 0 0 0 0 0 0 1.1941 1.2642 3.0871 O 0 0 0 0 0 0 2.3796 2.0177 3.2959 C 0 0 0 0 0 0 1.7955 -13.4632 -5.4987 H 0 0 0 0 0 0 0.9884 -14.9502 -5.0082 H 0 0 0 0 0 0 0.0452 -13.4794 -5.2307 H 0 0 0 0 0 0 1.3695 -15.4816 -2.7228 H 0 0 0 0 0 0 1.7332 -14.8312 -0.3241 H 0 0 0 0 0 0 1.7751 -12.4536 0.2748 H 0 0 0 0 0 0 1.4642 -7.7803 -0.8973 H 0 0 0 0 0 0 0.5803 -5.5808 -4.8712 H 0 0 0 0 0 0 1.5237 -8.6206 -6.5835 H 0 0 0 0 0 0 1.0860 -10.2436 -6.1967 H 0 0 0 0 0 0 -1.6385 -10.1545 -5.0416 H 0 0 0 0 0 0 -3.8800 -9.6795 -6.0042 H 0 0 0 0 0 0 -2.2818 -7.4411 -9.0853 H 0 0 0 0 0 0 0.0424 -7.7925 -8.2837 H 0 0 0 0 0 0 1.3442 -6.1098 -0.5268 H 0 0 0 0 0 0 0.2419 -3.5218 -0.8786 H 0 0 0 0 0 0 1.9761 -3.4113 -1.1044 H 0 0 0 0 0 0 2.3373 -4.4952 1.1456 H 0 0 0 0 0 0 0.6075 -4.6136 1.3694 H 0 0 0 0 0 0 -0.7884 -2.5726 1.7343 H 0 0 0 0 0 0 -0.8202 -0.2863 2.6759 H 0 0 0 0 0 0 3.4771 -0.0753 2.2850 H 0 0 0 0 0 0 3.5099 -2.3353 1.3527 H 0 0 0 0 0 0 2.9010 2.2088 2.3571 H 0 0 0 0 0 0 2.1202 2.9830 3.7306 H 0 0 0 0 0 0 3.0548 1.5150 3.9897 H 0 0 0 0 0 0 0.5792 -6.5601 -5.1875 N 0 3 0 0 0 0 0.2018 -6.7691 -6.1040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 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 16 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 43 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 63 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 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 21 1 0 0 0 20 48 1 0 0 0 21 22 2 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 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 44 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC04301441 > 42.526 > 8.85403e-05 > 1 $$$$ ZINC04409367 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 2.5260 3.7028 -0.2864 C 0 0 0 0 0 0 2.4184 2.1942 -0.2047 C 0 0 0 0 0 0 1.4337 1.5978 0.6075 C 0 0 0 0 0 0 1.3275 0.1956 0.6824 C 0 0 0 0 0 0 2.2049 -0.6291 -0.0625 C 0 0 0 0 0 0 3.1925 -0.0237 -0.8687 C 0 0 0 0 0 0 3.2978 1.3785 -0.9434 C 0 0 0 0 0 0 2.1759 -2.0502 -0.0347 N 0 0 0 0 0 0 1.2444 -2.8932 0.4450 C 0 0 0 0 0 0 0.1874 -2.5463 0.9656 O 0 0 0 0 0 0 1.5353 -4.3852 0.2995 C 0 0 0 0 0 0 3.2269 -4.7908 -0.2502 S 0 0 0 0 0 0 3.2834 -6.5531 -0.3314 C 0 0 0 0 0 0 4.4530 -7.2400 -0.6528 C 0 0 0 0 0 0 4.3393 -8.6310 -0.6947 C 0 0 0 0 0 0 3.1846 -9.2547 -0.4402 N 0 0 0 0 0 0 2.1267 -8.5077 -0.1369 C 0 0 0 0 0 0 2.1305 -7.1772 -0.0722 N 0 0 0 0 0 0 0.8484 -9.2040 0.1504 C 0 0 0 0 0 0 -0.3161 -8.4754 0.4933 C 0 0 0 0 0 0 -1.5313 -9.1349 0.7669 C 0 0 0 0 0 0 -1.6108 -10.5473 0.7035 C 0 0 0 0 0 0 -0.4545 -11.2743 0.3628 C 0 0 0 0 0 0 0.7601 -10.6150 0.0894 C 0 0 0 0 0 0 -2.7539 -11.2735 0.9546 O 0 0 0 0 0 0 -3.9348 -10.5650 1.3007 C 0 0 0 0 0 0 5.3903 -9.4534 -1.0095 O 0 0 0 0 0 0 6.6587 -8.9312 -1.1163 C 0 0 0 0 0 0 7.7472 -9.8132 -1.2437 C 0 0 0 0 0 0 9.0253 -9.4014 -1.3398 N 0 0 0 0 0 0 9.2676 -8.0773 -1.3182 C 0 0 0 0 0 0 8.2600 -7.0987 -1.1969 C 0 0 0 0 0 0 6.9199 -7.5395 -1.0963 C 0 0 0 0 0 0 5.7687 -6.5577 -0.9599 C 0 0 0 0 0 0 8.6516 -5.6296 -1.1462 C 0 0 0 0 0 0 8.0143 -4.8474 -2.1349 O 0 0 0 0 0 0 7.5288 -11.3111 -1.2728 C 0 0 0 0 0 0 1.8821 4.0828 -1.0798 H 0 0 0 0 0 0 2.2229 4.1655 0.6533 H 0 0 0 0 0 0 3.5505 4.0108 -0.4971 H 0 0 0 0 0 0 0.7528 2.2112 1.1796 H 0 0 0 0 0 0 0.5662 -0.2205 1.3244 H 0 0 0 0 0 0 3.8768 -0.6296 -1.4441 H 0 0 0 0 0 0 4.0556 1.8241 -1.5714 H 0 0 0 0 0 0 2.9612 -2.5201 -0.4602 H 0 0 0 0 0 0 1.3517 -4.8703 1.2586 H 0 0 0 0 0 0 0.8216 -4.8057 -0.4093 H 0 0 0 0 0 0 -0.2847 -7.3973 0.5495 H 0 0 0 0 0 0 -2.3882 -8.5313 1.0234 H 0 0 0 0 0 0 -0.5010 -12.3523 0.3107 H 0 0 0 0 0 0 1.6289 -11.2029 -0.1692 H 0 0 0 0 0 0 -3.8024 -9.9949 2.2213 H 0 0 0 0 0 0 -4.2455 -9.8927 0.4998 H 0 0 0 0 0 0 -4.7447 -11.2752 1.4670 H 0 0 0 0 0 0 10.3067 -7.7917 -1.3917 H 0 0 0 0 0 0 5.6610 -6.0021 -1.8918 H 0 0 0 0 0 0 5.9954 -5.8425 -0.1692 H 0 0 0 0 0 0 8.4139 -5.2300 -0.1594 H 0 0 0 0 0 0 9.7310 -5.5289 -1.2707 H 0 0 0 0 0 0 8.3813 -3.9749 -2.1190 H 0 0 0 0 0 0 7.0482 -11.6376 -0.3509 H 0 0 0 0 0 0 6.8848 -11.5790 -2.1102 H 0 0 0 0 0 0 8.4706 -11.8501 -1.3786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 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 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 37 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC04409367 > -157.527 > 0.000123146 > 1 $$$$ ZINC04460755 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -11.2688 11.2044 0.1394 C 0 0 0 0 0 0 -9.7880 10.9120 0.3009 C 0 0 0 0 0 0 -8.8910 11.9784 0.5141 C 0 0 0 0 0 0 -7.5131 11.7363 0.6668 C 0 0 0 0 0 0 -7.0105 10.4158 0.6025 C 0 0 0 0 0 0 -7.9124 9.3507 0.3967 C 0 0 0 0 0 0 -9.2946 9.5878 0.2432 C 0 0 0 0 0 0 -10.2312 8.4138 0.0185 C 0 0 0 0 0 0 -5.6390 10.0758 0.7578 N 0 0 0 0 0 0 -4.5423 10.8551 0.7568 C 0 0 0 0 0 0 -4.5485 12.0764 0.6216 O 0 0 0 0 0 0 -3.1968 10.1544 0.9485 C 0 0 0 0 0 0 -3.2365 8.3536 0.6775 S 0 0 0 0 0 0 -1.5597 7.7795 1.1532 C 0 0 0 0 0 0 -1.1377 6.5720 1.3070 N 0 0 0 0 0 0 -2.1838 5.6335 1.0860 N 0 0 0 0 0 0 -1.8560 4.4458 0.7415 C 0 0 0 0 0 0 -0.5406 3.8107 0.5208 C 0 0 0 0 0 0 0.7804 4.2997 0.6186 C 0 0 0 0 0 0 1.8533 3.4253 0.3379 C 0 0 0 0 0 0 1.6077 2.0838 -0.0343 C 0 0 0 0 0 0 0.2859 1.6000 -0.1301 C 0 0 0 0 0 0 -0.7711 2.4893 0.1542 C 0 0 0 0 0 0 -2.1548 2.2262 0.1228 N 0 0 0 0 0 0 -2.8544 3.3392 0.4591 C 0 0 0 0 0 0 -4.0780 3.4751 0.5321 O 0 0 0 0 0 0 -2.6519 0.8893 -0.2424 C 0 0 0 0 0 0 -4.1568 0.6677 -0.2699 C 0 0 0 0 0 0 -4.8311 0.2319 0.8908 C 0 0 0 0 0 0 -6.2237 0.0236 0.8636 C 0 0 0 0 0 0 -6.9474 0.2498 -0.3230 C 0 0 0 0 0 0 -6.2784 0.6870 -1.4824 C 0 0 0 0 0 0 -4.8858 0.8958 -1.4565 C 0 0 0 0 0 0 -0.6727 8.8071 1.3495 N 0 0 0 0 0 0 -11.6223 10.8585 -0.8320 H 0 0 0 0 0 0 -11.8440 10.7034 0.9181 H 0 0 0 0 0 0 -11.4735 12.2731 0.2080 H 0 0 0 0 0 0 -9.2528 12.9949 0.5646 H 0 0 0 0 0 0 -6.8662 12.5828 0.8377 H 0 0 0 0 0 0 -7.5423 8.3365 0.3516 H 0 0 0 0 0 0 -10.7499 8.5167 -0.9347 H 0 0 0 0 0 0 -9.6897 7.4676 0.0031 H 0 0 0 0 0 0 -10.9737 8.3602 0.8147 H 0 0 0 0 0 0 -5.4407 9.0882 0.8349 H 0 0 0 0 0 0 -2.8604 10.3560 1.9656 H 0 0 0 0 0 0 -2.4781 10.6030 0.2629 H 0 0 0 0 0 0 0.9819 5.3210 0.9025 H 0 0 0 0 0 0 2.8695 3.7859 0.4090 H 0 0 0 0 0 0 2.4382 1.4254 -0.2461 H 0 0 0 0 0 0 0.1043 0.5737 -0.4146 H 0 0 0 0 0 0 -2.2579 0.6376 -1.2277 H 0 0 0 0 0 0 -2.2181 0.1654 0.4483 H 0 0 0 0 0 0 -4.2861 0.0649 1.8084 H 0 0 0 0 0 0 -6.7380 -0.3033 1.7555 H 0 0 0 0 0 0 -8.0164 0.0954 -0.3417 H 0 0 0 0 0 0 -6.8347 0.8688 -2.3903 H 0 0 0 0 0 0 -4.3830 1.2402 -2.3484 H 0 0 0 0 0 0 0.2790 8.6192 1.6227 H 0 0 0 0 0 0 -0.8611 9.7811 1.1914 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 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 13 1 0 0 0 12 45 1 0 0 0 12 46 1 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 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 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 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 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 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC04460755 > 21.922 > 0.000155027 > 1 $$$$ ZINC04460757 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -6.4786 -0.3765 -0.3863 C 0 0 0 0 0 0 -5.8723 0.9095 0.1460 C 0 0 0 0 0 0 -6.2716 1.3916 1.4090 C 0 0 0 0 0 0 -5.7257 2.5804 1.9276 C 0 0 0 0 0 0 -4.7622 3.3041 1.1872 C 0 0 0 0 0 0 -4.3719 2.8233 -0.0804 C 0 0 0 0 0 0 -4.9161 1.6321 -0.6051 C 0 0 0 0 0 0 -4.4652 1.1442 -1.9704 C 0 0 0 0 0 0 -4.1713 4.5199 1.6270 N 0 0 0 0 0 0 -4.1427 5.0773 2.8510 C 0 0 0 0 0 0 -4.6670 4.5966 3.8528 O 0 0 0 0 0 0 -3.4084 6.4115 2.9823 C 0 0 0 0 0 0 -2.1877 6.7334 1.6683 S 0 0 0 0 0 0 -1.6315 8.4526 1.9837 C 0 0 0 0 0 0 -0.8953 9.2100 1.2467 N 0 0 0 0 0 0 -0.4880 8.5564 0.0490 N 0 0 0 0 0 0 0.7702 8.5093 -0.1902 C 0 0 0 0 0 0 1.3343 7.8969 -1.3871 C 0 0 0 0 0 0 0.6949 7.2672 -2.4714 C 0 0 0 0 0 0 1.4973 6.7546 -3.5151 C 0 0 0 0 0 0 2.9068 6.8761 -3.4623 C 0 0 0 0 0 0 3.5336 7.5113 -2.3670 C 0 0 0 0 0 0 2.7142 8.0158 -1.3365 C 0 0 0 0 0 0 3.0949 8.6810 -0.1539 N 0 0 0 0 0 0 1.9994 9.0006 0.5855 C 0 0 0 0 0 0 1.9778 9.5626 1.6833 O 0 0 0 0 0 0 4.5182 8.9275 0.1316 C 0 0 0 0 0 0 4.8771 9.6563 1.4179 C 0 0 0 0 0 0 4.9425 11.0658 1.4398 C 0 0 0 0 0 0 5.2790 11.7400 2.6296 C 0 0 0 0 0 0 5.5516 11.0085 3.8016 C 0 0 0 0 0 0 5.4849 9.6020 3.7843 C 0 0 0 0 0 0 5.1481 8.9266 2.5951 C 0 0 0 0 0 0 -2.0627 8.9535 3.1841 N 0 0 0 0 0 0 -7.0042 -0.1918 -1.3232 H 0 0 0 0 0 0 -5.7016 -1.1202 -0.5633 H 0 0 0 0 0 0 -7.1929 -0.8016 0.3192 H 0 0 0 0 0 0 -7.0042 0.8536 1.9928 H 0 0 0 0 0 0 -6.0692 2.9173 2.8935 H 0 0 0 0 0 0 -3.6418 3.3704 -0.6590 H 0 0 0 0 0 0 -5.3131 1.0837 -2.6530 H 0 0 0 0 0 0 -3.7283 1.8153 -2.4121 H 0 0 0 0 0 0 -4.0116 0.1560 -1.8914 H 0 0 0 0 0 0 -3.6401 5.0255 0.9334 H 0 0 0 0 0 0 -4.1570 7.2040 2.9790 H 0 0 0 0 0 0 -2.9054 6.4319 3.9491 H 0 0 0 0 0 0 -0.3826 7.1836 -2.4985 H 0 0 0 0 0 0 1.0307 6.2676 -4.3595 H 0 0 0 0 0 0 3.5082 6.4797 -4.2681 H 0 0 0 0 0 0 4.6098 7.6010 -2.3330 H 0 0 0 0 0 0 5.0349 7.9672 0.1328 H 0 0 0 0 0 0 4.9381 9.4928 -0.7010 H 0 0 0 0 0 0 4.7254 11.6360 0.5483 H 0 0 0 0 0 0 5.3212 12.8193 2.6448 H 0 0 0 0 0 0 5.8041 11.5264 4.7153 H 0 0 0 0 0 0 5.6855 9.0411 4.6853 H 0 0 0 0 0 0 5.0903 7.8480 2.5942 H 0 0 0 0 0 0 -2.4931 8.4244 3.9208 H 0 0 0 0 0 0 -1.7435 9.8651 3.4774 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 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 13 1 0 0 0 12 45 1 0 0 0 12 46 1 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 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 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 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 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 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC04460757 > 24.5012 > 0.00016362 > 1 $$$$ ZINC04464119 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.5445 -1.2438 1.4347 C 0 0 0 0 0 0 -2.5382 -2.2715 0.9539 C 0 0 0 0 0 0 -2.8418 -3.6460 1.0437 C 0 0 0 0 0 0 -1.9155 -4.6060 0.5974 C 0 0 0 0 0 0 -0.6833 -4.1924 0.0602 C 0 0 0 0 0 0 -0.3765 -2.8210 -0.0307 C 0 0 0 0 0 0 -1.3028 -1.8448 0.4163 C 0 0 0 0 0 0 -1.0755 -0.4859 0.3643 O 0 0 0 0 0 0 0.1346 -0.0200 -0.2154 C 0 0 0 0 0 0 0.1525 1.5185 -0.1702 C 0 0 1 0 0 0 -0.2654 1.8561 0.7799 H 0 0 0 0 0 0 1.5812 2.0693 -0.3414 C 0 0 0 0 0 0 1.6374 3.5176 -0.1602 N 0 0 0 0 0 0 1.5262 4.5070 -1.1237 C 0 0 0 0 0 0 1.5228 5.7061 -0.5353 C 0 0 0 0 0 0 1.6247 5.5168 0.8217 N 0 0 0 0 0 0 1.5947 6.2300 1.5315 H 0 0 0 0 0 0 1.6668 4.1560 1.0756 C 0 0 0 0 0 0 1.7124 3.5741 2.2281 N 0 0 0 0 0 0 1.7125 4.5188 3.2995 N 0 0 0 0 0 0 1.5069 3.9703 4.4262 C 0 0 0 0 0 0 1.4556 4.6929 5.7164 C 0 0 0 0 0 0 1.6641 6.0889 5.7874 C 0 0 0 0 0 0 1.6108 6.7577 7.0247 C 0 0 0 0 0 0 1.3484 6.0352 8.2041 C 0 0 0 0 0 0 1.1372 4.6379 8.1581 C 0 0 0 0 0 0 1.1938 3.9798 6.9069 C 0 0 0 0 0 0 0.8625 3.8779 9.3947 N 0 3 0 0 0 0 0.6892 2.6668 9.3025 O 0 0 0 0 0 0 0.8208 4.4928 10.4555 O 0 5 0 0 0 0 1.4090 6.9035 -1.2119 N 0 0 0 0 0 0 1.2829 6.8715 -2.6205 C 0 0 0 0 0 0 1.1666 7.9138 -3.2691 O 0 0 0 0 0 0 1.2876 5.6030 -3.2521 N 0 0 0 0 0 0 1.3866 4.3615 -2.5728 C 0 0 0 0 0 0 1.3380 3.2787 -3.1662 O 0 0 0 0 0 0 1.1310 5.5947 -4.6923 C 0 0 0 0 0 0 1.3990 8.1985 -0.5872 C 0 0 0 0 0 0 -0.6318 2.0145 -1.2432 O 0 0 0 0 0 0 -3.8045 -0.5650 0.6218 H 0 0 0 0 0 0 -4.4605 -1.7124 1.7941 H 0 0 0 0 0 0 -3.1193 -0.6543 2.2472 H 0 0 0 0 0 0 -3.7870 -3.9700 1.4543 H 0 0 0 0 0 0 -2.1511 -5.6582 0.6669 H 0 0 0 0 0 0 0.0288 -4.9284 -0.2833 H 0 0 0 0 0 0 0.5793 -2.5461 -0.4480 H 0 0 0 0 0 0 0.2549 -0.3802 -1.2386 H 0 0 0 0 0 0 0.9657 -0.4069 0.3764 H 0 0 0 0 0 0 2.2301 1.6144 0.4093 H 0 0 0 0 0 0 2.0123 1.7721 -1.2965 H 0 0 0 0 0 0 1.3506 2.8882 4.4933 H 0 0 0 0 0 0 1.8682 6.6530 4.8880 H 0 0 0 0 0 0 1.7720 7.8255 7.0694 H 0 0 0 0 0 0 1.3097 6.5576 9.1497 H 0 0 0 0 0 0 1.0330 2.9116 6.8635 H 0 0 0 0 0 0 0.0822 5.8140 -4.8970 H 0 0 0 0 0 0 1.7863 6.3609 -5.1107 H 0 0 0 0 0 0 1.4178 4.6286 -5.1077 H 0 0 0 0 0 0 2.2277 8.7711 -1.0081 H 0 0 0 0 0 0 0.4350 8.6595 -0.8108 H 0 0 0 0 0 0 1.5272 8.0726 0.4865 H 0 0 0 0 0 0 -0.1351 1.9358 -2.0469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 39 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 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 20 21 2 0 0 0 21 22 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 54 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 1 0 0 0 31 38 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 37 1 0 0 0 35 36 2 0 0 0 37 56 1 0 0 0 37 57 1 0 0 0 37 58 1 0 0 0 38 59 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 39 62 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC04464119 > 10_R_39_9_12_11 > 13.7789 > 4.47447e-05 > 1 > 10_R_39_9_12_11 $$$$ ZINC04464775 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 2.5999 10.0271 6.0318 C 0 0 0 0 0 0 2.5793 9.6047 4.5772 C 0 0 0 0 0 0 3.7150 9.7951 3.7676 C 0 0 0 0 0 0 3.6929 9.3927 2.4201 C 0 0 0 0 0 0 2.5369 8.8016 1.8688 C 0 0 0 0 0 0 1.3853 8.6158 2.6736 C 0 0 0 0 0 0 1.4225 9.0117 4.0329 C 0 0 0 0 0 0 0.2520 7.9951 2.0792 N 0 0 0 0 0 0 -1.0429 8.0069 2.4396 C 0 0 0 0 0 0 -1.4606 8.5858 3.4440 O 0 0 0 0 0 0 -1.9687 7.2401 1.5573 C 0 0 0 0 0 0 -1.6677 6.7276 0.2545 C 0 0 0 0 0 0 -2.7892 6.0658 -0.3047 C 0 0 0 0 0 0 -2.8266 5.4712 -1.5311 N 0 0 0 0 0 0 -1.6575 5.5486 -2.2088 C 0 0 0 0 0 0 -1.5694 4.9590 -3.4868 C 0 0 0 0 0 0 -0.3790 5.0096 -4.2342 C 0 0 0 0 0 0 0.7485 5.6588 -3.7047 C 0 0 0 0 0 0 0.6788 6.2516 -2.4309 C 0 0 0 0 0 0 -0.5060 6.2094 -1.6659 C 0 0 0 0 0 0 -0.5174 6.7952 -0.4385 N 0 0 0 0 0 0 -3.7922 6.1526 0.6589 N 0 0 0 0 0 0 -3.2818 6.8687 1.7465 C 0 0 0 0 0 0 -4.0528 7.1281 2.8777 N 0 0 0 0 0 0 -5.1047 5.6839 0.6871 N 0 0 0 0 0 0 -5.3700 4.4571 0.4750 C 0 0 0 0 0 0 -4.4370 3.3064 0.3750 C 0 0 0 0 0 0 -4.6531 2.3214 -0.6113 C 0 0 0 0 0 0 -3.7774 1.2243 -0.7338 C 0 0 0 0 0 0 -2.6721 1.0834 0.1351 C 0 0 0 0 0 0 -2.4668 2.0604 1.1380 C 0 0 0 0 0 0 -3.3440 3.1559 1.2583 C 0 0 0 0 0 0 -1.7587 -0.0851 -0.0282 C 0 0 0 0 0 0 -1.9114 -0.9525 -0.8901 O 0 0 0 0 0 0 -0.7502 -0.0946 0.8620 O 0 0 0 0 0 0 0.1963 -1.1479 0.8249 C 0 0 0 0 0 0 2.5481 8.3768 0.4099 C 0 0 0 0 0 0 1.6178 10.3841 6.3439 H 0 0 0 0 0 0 2.8757 9.1833 6.6645 H 0 0 0 0 0 0 3.3173 10.8313 6.1970 H 0 0 0 0 0 0 4.6077 10.2463 4.1763 H 0 0 0 0 0 0 4.5731 9.5419 1.8120 H 0 0 0 0 0 0 0.5720 8.8606 4.6802 H 0 0 0 0 0 0 0.4105 7.5419 1.1881 H 0 0 0 0 0 0 -2.4344 4.4588 -3.8971 H 0 0 0 0 0 0 -0.3345 4.5510 -5.2116 H 0 0 0 0 0 0 1.6663 5.7030 -4.2735 H 0 0 0 0 0 0 1.5506 6.7485 -2.0330 H 0 0 0 0 0 0 -5.0398 6.9139 2.9035 H 0 0 0 0 0 0 -3.7156 7.7253 3.6246 H 0 0 0 0 0 0 -6.4217 4.1853 0.3533 H 0 0 0 0 0 0 -5.4850 2.4129 -1.2950 H 0 0 0 0 0 0 -3.9555 0.4889 -1.5063 H 0 0 0 0 0 0 -1.6367 1.9832 1.8255 H 0 0 0 0 0 0 -3.1725 3.8869 2.0363 H 0 0 0 0 0 0 0.7112 -1.1738 -0.1364 H 0 0 0 0 0 0 0.9415 -1.0060 1.6074 H 0 0 0 0 0 0 -0.2886 -2.1117 0.9860 H 0 0 0 0 0 0 1.7382 8.8622 -0.1360 H 0 0 0 0 0 0 3.4857 8.6456 -0.0769 H 0 0 0 0 0 0 2.4251 7.2966 0.3289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 2 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 13 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 45 1 0 0 0 17 18 1 0 0 0 17 46 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 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 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 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC04464775 > 69.1483 > 7.09446e-05 > 1 $$$$ ZINC04464778 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 5.0950 6.5295 7.0290 C 0 0 0 0 0 0 5.2202 5.6079 5.8069 C 0 0 0 0 0 0 5.6600 4.1982 6.2119 C 0 0 0 0 0 0 3.9628 5.4718 5.1600 O 0 0 0 0 0 0 3.6201 6.5460 4.2970 C 0 0 0 0 0 0 2.2627 6.2324 3.6588 C 0 0 0 0 0 0 1.7937 7.3375 2.7018 C 0 0 0 0 0 0 0.5049 7.0050 2.1118 N 0 0 0 0 0 0 -0.1563 7.7842 1.2471 C 0 0 0 0 0 0 0.2922 8.8721 0.8891 O 0 0 0 0 0 0 -1.4317 7.2284 0.7350 C 0 0 0 0 0 0 -1.9303 7.3715 -0.5959 C 0 0 0 0 0 0 -3.1714 6.7039 -0.7466 C 0 0 0 0 0 0 -3.9009 6.6324 -1.8961 N 0 0 0 0 0 0 -3.3315 7.2858 -2.9377 C 0 0 0 0 0 0 -3.9930 7.2937 -4.1834 C 0 0 0 0 0 0 -3.4446 7.9535 -5.2982 C 0 0 0 0 0 0 -2.2138 8.6201 -5.1773 C 0 0 0 0 0 0 -1.5400 8.6221 -3.9425 C 0 0 0 0 0 0 -2.0747 7.9663 -2.8142 C 0 0 0 0 0 0 -1.3809 7.9979 -1.6470 N 0 0 0 0 0 0 -3.4399 6.1319 0.4922 N 0 0 0 0 0 0 -2.4069 6.4906 1.3686 C 0 0 0 0 0 0 -2.4179 6.1120 2.7154 N 0 0 0 0 0 0 -4.5059 5.3488 0.9255 N 0 0 0 0 0 0 -4.4052 4.0799 0.9553 C 0 0 0 0 0 0 -3.2643 3.2339 0.5267 C 0 0 0 0 0 0 -2.6885 3.3530 -0.7572 C 0 0 0 0 0 0 -1.6000 2.5425 -1.1339 C 0 0 0 0 0 0 -1.0693 1.5877 -0.2381 C 0 0 0 0 0 0 -1.6582 1.4560 1.0422 C 0 0 0 0 0 0 -2.7474 2.2685 1.4160 C 0 0 0 0 0 0 0.0885 0.7491 -0.6666 C 0 0 0 0 0 0 0.6134 0.8303 -1.7781 O 0 0 0 0 0 0 0.5013 -0.1057 0.2869 O 0 0 0 0 0 0 1.5974 -0.9627 0.0198 C 0 0 0 0 0 0 4.8322 7.5477 6.7448 H 0 0 0 0 0 0 4.3298 6.1675 7.7161 H 0 0 0 0 0 0 6.0364 6.5810 7.5764 H 0 0 0 0 0 0 5.9616 6.0097 5.1135 H 0 0 0 0 0 0 5.7433 3.5523 5.3376 H 0 0 0 0 0 0 6.6312 4.2133 6.7068 H 0 0 0 0 0 0 4.9419 3.7415 6.8935 H 0 0 0 0 0 0 4.3794 6.6628 3.5222 H 0 0 0 0 0 0 3.5629 7.4842 4.8494 H 0 0 0 0 0 0 1.5243 6.0891 4.4486 H 0 0 0 0 0 0 2.3335 5.2849 3.1229 H 0 0 0 0 0 0 2.5245 7.4824 1.9039 H 0 0 0 0 0 0 1.7113 8.2881 3.2322 H 0 0 0 0 0 0 0.0667 6.1249 2.3449 H 0 0 0 0 0 0 -4.9398 6.7833 -4.2806 H 0 0 0 0 0 0 -3.9693 7.9476 -6.2427 H 0 0 0 0 0 0 -1.7849 9.1304 -6.0276 H 0 0 0 0 0 0 -0.5943 9.1363 -3.8521 H 0 0 0 0 0 0 -3.2970 5.7448 3.0562 H 0 0 0 0 0 0 -1.8966 6.6198 3.4165 H 0 0 0 0 0 0 -5.2453 3.5165 1.3693 H 0 0 0 0 0 0 -3.0843 4.0649 -1.4670 H 0 0 0 0 0 0 -1.1727 2.6579 -2.1208 H 0 0 0 0 0 0 -1.2805 0.7342 1.7522 H 0 0 0 0 0 0 -3.1761 2.1565 2.4017 H 0 0 0 0 0 0 2.4953 -0.3859 -0.2062 H 0 0 0 0 0 0 1.8026 -1.5865 0.8896 H 0 0 0 0 0 0 1.3820 -1.6167 -0.8263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 2 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 13 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 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC04464778 > 66.6408 > 8.33485e-05 > 1 $$$$ ZINC04464811 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 5.9454 -5.1248 0.1321 C 0 0 0 0 0 0 4.5613 -4.5745 0.4797 C 0 0 0 0 0 0 4.5401 -3.1900 0.1639 O 0 0 0 0 0 0 3.3812 -2.4811 0.4083 C 0 0 0 0 0 0 2.1945 -3.0430 0.9384 C 0 0 0 0 0 0 1.0662 -2.2322 1.1618 C 0 0 0 0 0 0 1.1091 -0.8606 0.8502 C 0 0 0 0 0 0 2.2766 -0.2838 0.2991 C 0 0 0 0 0 0 3.4128 -1.1059 0.0993 C 0 0 0 0 0 0 4.5814 -0.6141 -0.4053 O 0 0 0 0 0 0 2.3263 1.1613 -0.0170 C 0 0 0 0 0 0 1.4202 1.8405 -0.6366 N 0 0 0 0 0 0 0.3792 1.1981 -1.2262 N 0 0 0 0 0 0 -0.6750 1.8033 -1.7924 C 0 0 0 0 0 0 -0.8139 3.0238 -1.8595 O 0 0 0 0 0 0 -1.6736 0.8736 -2.4234 C 0 0 0 0 0 0 -1.9451 -0.4004 -1.8688 C 0 0 0 0 0 0 -2.8889 -1.2548 -2.4724 C 0 0 0 0 0 0 -3.5779 -0.8451 -3.6325 C 0 0 0 0 0 0 -3.3310 0.4344 -4.1718 C 0 0 0 0 0 0 -2.3867 1.2877 -3.5693 C 0 0 0 0 0 0 -4.5923 -1.7692 -4.2893 C 0 0 0 0 0 0 -4.4953 -1.8582 -5.7387 N 0 0 0 0 0 0 -3.4033 -2.1809 -6.4624 C 0 0 0 0 0 0 -2.1098 -2.5382 -6.0241 C 0 0 0 0 0 0 -1.1017 -2.8394 -6.9665 C 0 0 0 0 0 0 -1.3702 -2.7921 -8.3534 C 0 0 0 0 0 0 -2.6533 -2.4428 -8.8250 C 0 0 0 0 0 0 -3.6255 -2.1497 -7.8506 C 0 0 0 0 0 0 -4.9391 -1.7900 -8.1665 C 0 0 0 0 0 0 -5.3322 -1.7079 -9.5140 C 0 0 0 0 0 0 -4.3822 -1.9939 -10.5206 C 0 0 0 0 0 0 -3.0576 -2.3574 -10.1773 C 0 0 0 0 0 0 -5.8770 -1.4991 -6.6953 S 0 0 0 0 0 0 -6.8547 -2.5708 -6.4576 O 0 0 0 0 0 0 -6.1702 -0.0698 -6.5177 O 0 0 0 0 0 0 6.1636 -4.9939 -0.9280 H 0 0 0 0 0 0 6.7232 -4.6143 0.7004 H 0 0 0 0 0 0 6.0103 -6.1892 0.3581 H 0 0 0 0 0 0 4.3622 -4.7271 1.5417 H 0 0 0 0 0 0 3.8005 -5.1082 -0.0922 H 0 0 0 0 0 0 2.1278 -4.0901 1.1916 H 0 0 0 0 0 0 0.1688 -2.6618 1.5843 H 0 0 0 0 0 0 0.2445 -0.2443 1.0544 H 0 0 0 0 0 0 5.2069 -1.3251 -0.4604 H 0 0 0 0 0 0 3.2212 1.6955 0.3049 H 0 0 0 0 0 0 0.4422 0.1935 -1.2597 H 0 0 0 0 0 0 -1.4440 -0.7299 -0.9708 H 0 0 0 0 0 0 -3.0847 -2.2246 -2.0382 H 0 0 0 0 0 0 -3.8687 0.7649 -5.0502 H 0 0 0 0 0 0 -2.2072 2.2684 -3.9890 H 0 0 0 0 0 0 -4.5072 -2.7763 -3.8807 H 0 0 0 0 0 0 -5.5902 -1.4169 -4.0216 H 0 0 0 0 0 0 -1.8806 -2.5757 -4.9696 H 0 0 0 0 0 0 -0.1129 -3.1058 -6.6223 H 0 0 0 0 0 0 -0.5834 -3.0248 -9.0567 H 0 0 0 0 0 0 -6.3461 -1.4291 -9.7605 H 0 0 0 0 0 0 -4.6694 -1.9340 -11.5607 H 0 0 0 0 0 0 -2.3465 -2.5717 -10.9625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 44 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 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 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 34 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 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 M END > ZINC04464811 > 48.9313 > 0.000122441 > 1 $$$$ ZINC04465060 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -5.0327 10.8992 -0.9345 C 0 0 0 0 0 0 -4.6008 9.6356 -1.3800 C 0 0 0 0 0 0 -3.6043 8.9353 -0.6692 C 0 0 0 0 0 0 -3.0527 9.5048 0.5001 C 0 0 0 0 0 0 -3.4864 10.7682 0.9535 C 0 0 0 0 0 0 -4.4753 11.4666 0.2268 C 0 0 0 0 0 0 -2.8887 11.3702 2.2131 C 0 0 0 0 0 0 -3.9205 11.8880 3.0985 N 0 0 0 0 0 0 -3.6655 12.5263 4.2513 C 0 0 0 0 0 0 -2.5068 12.6974 4.6239 O 0 0 0 0 0 0 -4.8619 12.9889 4.9590 C 0 0 0 0 0 0 -4.9150 13.2801 6.2802 C 0 0 0 0 0 0 -3.9052 13.1282 7.3452 C 0 0 0 0 0 0 -3.0834 11.9726 7.4568 C 0 0 0 0 0 0 -2.1280 11.8523 8.4917 C 0 0 0 0 0 0 -2.0202 12.9084 9.4082 C 0 0 0 0 0 0 -2.8152 14.0303 9.3122 C 0 0 0 0 0 0 -3.7701 14.1720 8.2930 C 0 0 0 0 0 0 -2.5111 14.8907 10.3167 O 0 0 0 0 0 0 -1.4838 14.2748 11.0509 C 0 0 0 0 0 0 -1.1911 13.0273 10.4756 O 0 0 0 0 0 0 -6.0411 13.1748 4.1784 C 0 0 0 0 0 0 -6.9945 13.2837 3.5307 N 0 0 0 0 0 0 -3.1376 7.5759 -1.1597 C 0 0 0 0 0 0 -1.6872 7.4628 -1.1335 N 0 0 0 0 0 0 -1.0198 6.3304 -1.4057 C 0 0 0 0 0 0 -1.6256 5.3032 -1.7112 O 0 0 0 0 0 0 0.4370 6.4342 -1.3053 C 0 0 0 0 0 0 1.2021 5.3635 -1.6188 C 0 0 0 0 0 0 2.6702 5.2318 -1.5571 C 0 0 0 0 0 0 3.2927 4.3482 -2.4791 C 0 0 0 0 0 0 4.6961 4.1817 -2.5059 C 0 0 0 0 0 0 5.4585 4.9215 -1.5911 C 0 0 0 0 0 0 4.8681 5.7832 -0.6924 C 0 0 0 0 0 0 3.4769 5.9663 -0.6479 C 0 0 0 0 0 0 5.8246 6.3635 0.0756 O 0 0 0 0 0 0 7.0484 5.8425 -0.3758 C 0 0 0 0 0 0 6.8042 4.9349 -1.4199 O 0 0 0 0 0 0 0.9807 7.6859 -0.8873 C 0 0 0 0 0 0 1.3509 8.7250 -0.5338 N 0 0 0 0 0 0 -5.7914 11.4360 -1.4861 H 0 0 0 0 0 0 -5.0357 9.2111 -2.2737 H 0 0 0 0 0 0 -2.2994 8.9669 1.0581 H 0 0 0 0 0 0 -4.8093 12.4420 0.5516 H 0 0 0 0 0 0 -2.2949 10.6257 2.7467 H 0 0 0 0 0 0 -2.2072 12.1744 1.9288 H 0 0 0 0 0 0 -4.8727 11.7380 2.7983 H 0 0 0 0 0 0 -5.8635 13.6529 6.6402 H 0 0 0 0 0 0 -3.1784 11.1657 6.7457 H 0 0 0 0 0 0 -1.4988 10.9790 8.5756 H 0 0 0 0 0 0 -4.3771 15.0634 8.2401 H 0 0 0 0 0 0 -0.5929 14.9038 11.0308 H 0 0 0 0 0 0 -1.8041 14.1356 12.0840 H 0 0 0 0 0 0 -3.4930 7.3966 -2.1761 H 0 0 0 0 0 0 -3.5822 6.8049 -0.5274 H 0 0 0 0 0 0 -1.1838 8.3098 -0.9096 H 0 0 0 0 0 0 0.6955 4.4633 -1.9412 H 0 0 0 0 0 0 2.6904 3.7900 -3.1817 H 0 0 0 0 0 0 5.1697 3.5100 -3.2063 H 0 0 0 0 0 0 3.0646 6.6388 0.0877 H 0 0 0 0 0 0 7.6802 6.6548 -0.7372 H 0 0 0 0 0 0 7.5533 5.3306 0.4443 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 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 12 48 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 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 51 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 22 23 3 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 39 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 38 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 39 40 3 0 0 0 M END > ZINC04465060 > 30.2659 > 0.000126499 > 1 $$$$ ZINC04465226 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 -6.1979 2.8583 -8.3649 C 0 0 0 0 0 0 -5.4179 2.1870 -7.2510 C 0 0 0 0 0 0 -5.4203 0.8506 -7.0741 C 0 0 0 0 0 0 -6.1760 -0.1411 -7.9357 C 0 0 0 0 0 0 -6.0762 -1.5611 -7.4141 C 0 0 0 0 0 0 -7.0548 -2.0546 -6.5121 C 0 0 0 0 0 0 -6.9710 -3.3721 -6.0064 C 0 0 0 0 0 0 -5.8921 -4.1665 -6.4249 C 0 0 0 0 0 0 -4.9382 -3.6895 -7.2998 C 0 0 0 0 0 0 -4.9980 -2.3857 -7.8171 C 0 0 0 0 0 0 -4.0127 -4.6539 -7.5337 O 0 0 0 0 0 0 -4.4203 -5.7673 -6.7804 C 0 0 0 0 0 0 -5.5961 -5.4457 -6.0823 O 0 0 0 0 0 0 -4.7150 3.0734 -6.4500 N 0 0 0 0 0 0 -3.9318 2.6742 -5.3714 N 0 0 0 0 0 0 -3.2540 3.5736 -4.6495 C 0 0 0 0 0 0 -3.3141 4.7819 -4.8784 O 0 0 0 0 0 0 -2.4759 3.0259 -3.4879 C 0 0 0 0 0 0 -2.3317 3.7988 -2.3155 C 0 0 0 0 0 0 -1.5989 3.3043 -1.2194 C 0 0 0 0 0 0 -0.9939 2.0320 -1.2854 C 0 0 0 0 0 0 -1.1124 1.2662 -2.4635 C 0 0 0 0 0 0 -1.8467 1.7604 -3.5597 C 0 0 0 0 0 0 -0.2065 1.4991 -0.0981 C 0 0 0 0 0 0 -0.8779 1.6275 1.1864 N 0 0 0 0 0 0 -2.0951 1.1487 1.5162 C 0 0 0 0 0 0 -3.0005 0.3909 0.7425 C 0 0 0 0 0 0 -4.2374 -0.0111 1.2937 C 0 0 0 0 0 0 -4.5848 0.3332 2.6197 C 0 0 0 0 0 0 -3.7011 1.0866 3.4213 C 0 0 0 0 0 0 -2.4813 1.4657 2.8306 C 0 0 0 0 0 0 -1.5068 2.2110 3.5014 C 0 0 0 0 0 0 -1.7328 2.6147 4.8291 C 0 0 0 0 0 0 -2.9474 2.2535 5.4549 C 0 0 0 0 0 0 -3.9196 1.4973 4.7566 C 0 0 0 0 0 0 -0.1104 2.4979 2.4540 S 0 0 0 0 0 0 1.0535 1.7060 2.8771 O 0 0 0 0 0 0 -0.0341 3.9042 2.0330 O 0 0 0 0 0 0 -6.0623 3.9406 -8.3692 H 0 0 0 0 0 0 -5.8759 2.4795 -9.3355 H 0 0 0 0 0 0 -7.2642 2.6574 -8.2565 H 0 0 0 0 0 0 -4.8500 0.4047 -6.2736 H 0 0 0 0 0 0 -7.2239 0.1547 -7.9978 H 0 0 0 0 0 0 -5.7802 -0.1015 -8.9514 H 0 0 0 0 0 0 -7.8741 -1.4209 -6.2039 H 0 0 0 0 0 0 -7.7102 -3.7588 -5.3209 H 0 0 0 0 0 0 -4.2398 -2.0311 -8.4996 H 0 0 0 0 0 0 -4.6103 -6.6093 -7.4471 H 0 0 0 0 0 0 -3.6361 -6.0377 -6.0724 H 0 0 0 0 0 0 -4.7326 4.0763 -6.6137 H 0 0 0 0 0 0 -3.9333 1.6922 -5.1478 H 0 0 0 0 0 0 -2.7869 4.7780 -2.2557 H 0 0 0 0 0 0 -1.4983 3.9055 -0.3258 H 0 0 0 0 0 0 -0.6373 0.2981 -2.5335 H 0 0 0 0 0 0 -1.9089 1.1637 -4.4583 H 0 0 0 0 0 0 0.0435 0.4488 -0.2492 H 0 0 0 0 0 0 0.7442 2.0338 -0.0568 H 0 0 0 0 0 0 -2.7574 0.1197 -0.2740 H 0 0 0 0 0 0 -4.9261 -0.5874 0.6930 H 0 0 0 0 0 0 -5.5367 0.0155 3.0207 H 0 0 0 0 0 0 -0.9818 3.1912 5.3491 H 0 0 0 0 0 0 -3.1354 2.5571 6.4750 H 0 0 0 0 0 0 -4.8417 1.2314 5.2537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 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 47 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 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 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 36 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 38 2 0 0 0 M END > ZINC04465226 > 42.0082 > 0.000115968 > 1 $$$$ ZINC04465250 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 5.2738 12.1512 -2.5093 C 0 0 0 0 0 0 6.0969 11.0270 -3.1482 C 0 0 0 0 0 0 5.4521 9.6714 -2.9392 C 0 0 0 0 0 0 4.4977 9.1927 -3.8583 C 0 0 0 0 0 0 3.8767 7.9475 -3.6455 C 0 0 0 0 0 0 4.1952 7.1645 -2.5186 C 0 0 0 0 0 0 5.1687 7.6423 -1.6066 C 0 0 0 0 0 0 5.7884 8.8899 -1.8158 C 0 0 0 0 0 0 3.5185 5.9737 -2.3813 O 0 0 0 0 0 0 3.7068 5.2150 -1.1955 C 0 0 0 0 0 0 2.6444 4.1019 -1.1715 C 0 0 2 0 0 0 1.7427 4.4757 -1.6604 H 0 0 0 0 0 0 2.2816 3.6698 0.2624 C 0 0 0 0 0 0 1.1670 2.7275 0.2829 N 0 0 0 0 0 0 1.2066 1.3360 0.2881 C 0 0 0 0 0 0 2.3512 0.4284 0.2522 C 0 0 0 0 0 0 3.5180 0.8203 0.2131 O 0 0 0 0 0 0 2.0045 -0.8721 0.2633 N 0 0 0 0 0 0 2.7537 -1.5422 0.2398 H 0 0 0 0 0 0 0.7462 -1.3862 0.2895 C 0 0 0 0 0 0 0.5927 -2.6062 0.2966 O 0 0 0 0 0 0 -0.3062 -0.5092 0.3094 N 0 0 0 0 0 0 -0.0734 0.8926 0.3025 C 0 0 0 0 0 0 -0.9670 1.9574 0.2929 N 0 0 0 0 0 0 -0.1556 3.0178 0.2635 C 0 0 0 0 0 0 -0.5595 4.3461 0.2013 N 0 0 0 0 0 0 -1.8203 4.6855 -0.0358 N 0 0 0 0 0 0 -2.0813 5.9084 -0.3570 C 0 0 0 0 0 0 -3.5371 6.2406 -0.5153 C 0 0 0 0 0 0 -1.0268 6.8901 -0.5898 C 0 0 0 0 0 0 -1.2153 8.1875 -0.2773 C 0 0 0 0 0 0 -0.2321 9.2710 -0.4592 C 0 0 0 0 0 0 1.0441 9.0572 -1.0330 C 0 0 0 0 0 0 1.9560 10.1224 -1.1671 C 0 0 0 0 0 0 1.6046 11.4140 -0.7350 C 0 0 0 0 0 0 0.3374 11.6386 -0.1664 C 0 0 0 0 0 0 -0.5727 10.5722 -0.0293 C 0 0 0 0 0 0 -1.6809 -1.0105 0.3300 C 0 0 0 0 0 0 3.0981 2.9730 -1.8961 O 0 0 0 0 0 0 4.2719 12.1963 -2.9375 H 0 0 0 0 0 0 5.1702 12.0001 -1.4344 H 0 0 0 0 0 0 5.7480 13.1200 -2.6667 H 0 0 0 0 0 0 7.1043 11.0175 -2.7300 H 0 0 0 0 0 0 6.2119 11.2100 -4.2174 H 0 0 0 0 0 0 4.2289 9.7817 -4.7231 H 0 0 0 0 0 0 3.1395 7.5903 -4.3498 H 0 0 0 0 0 0 5.4571 7.0733 -0.7367 H 0 0 0 0 0 0 6.5204 9.2473 -1.1061 H 0 0 0 0 0 0 3.5519 5.8703 -0.3366 H 0 0 0 0 0 0 4.7185 4.8113 -1.1316 H 0 0 0 0 0 0 2.0055 4.5390 0.8602 H 0 0 0 0 0 0 3.1404 3.2373 0.7743 H 0 0 0 0 0 0 0.1497 5.0617 0.1854 H 0 0 0 0 0 0 -3.9473 6.6203 0.4200 H 0 0 0 0 0 0 -3.6838 6.9970 -1.2861 H 0 0 0 0 0 0 -4.1162 5.3623 -0.8037 H 0 0 0 0 0 0 -0.0986 6.5597 -1.0271 H 0 0 0 0 0 0 -2.1596 8.4919 0.1534 H 0 0 0 0 0 0 1.3487 8.0830 -1.3826 H 0 0 0 0 0 0 2.9277 9.9466 -1.6043 H 0 0 0 0 0 0 2.3058 12.2291 -0.8412 H 0 0 0 0 0 0 0.0629 12.6289 0.1666 H 0 0 0 0 0 0 -1.5399 10.7617 0.4130 H 0 0 0 0 0 0 -1.8865 -1.5904 -0.5704 H 0 0 0 0 0 0 -1.8397 -1.6569 1.1940 H 0 0 0 0 0 0 -2.4155 -0.2065 0.3807 H 0 0 0 0 0 0 3.7597 2.5168 -1.3916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 39 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 13 52 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 23 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 20 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 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC04465250 > 11_S_39_10_13_12 > -33.7479 > 0.000104948 > 1 > 11_S_39_10_13_12 $$$$ ZINC04465430 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -8.0546 1.5774 0.7917 C 0 0 0 0 0 0 -6.6036 1.3377 0.4289 C 0 0 0 0 0 0 -5.5775 1.9886 1.1431 C 0 0 0 0 0 0 -4.2287 1.7610 0.8085 C 0 0 0 0 0 0 -3.8937 0.8723 -0.2375 C 0 0 0 0 0 0 -4.9265 0.2347 -0.9601 C 0 0 0 0 0 0 -6.2749 0.4614 -0.6248 C 0 0 0 0 0 0 -2.4520 0.6184 -0.5649 C 0 0 0 0 0 0 -1.9035 -0.5597 -0.6513 N 0 0 0 0 0 0 -2.4777 -1.7624 -0.3220 C 0 0 0 0 0 0 -2.2318 -3.0463 -1.3523 S 0 0 0 0 0 0 -3.1647 -1.7697 0.8535 N 0 0 0 0 0 0 -3.8699 -2.8257 1.4811 C 0 0 0 0 0 0 -5.1830 -2.5730 1.9250 C 0 0 0 0 0 0 -5.9061 -3.5698 2.6088 C 0 0 0 0 0 0 -5.3184 -4.8302 2.8759 C 0 0 0 0 0 0 -3.9919 -5.0667 2.4485 C 0 0 0 0 0 0 -3.2684 -4.0713 1.7636 C 0 0 0 0 0 0 -6.0558 -5.9095 3.5960 C 0 0 0 0 0 0 -5.5638 -7.0058 3.8677 O 0 0 0 0 0 0 -7.3140 -5.5611 3.9220 O 0 0 0 0 0 0 -8.1341 -6.4928 4.6050 C 0 0 0 0 0 0 -1.7243 1.7775 -0.7604 N 0 0 0 0 0 0 -0.2749 1.8054 -0.6042 C 0 0 0 0 0 0 0.1467 2.1684 1.1382 S 0 0 0 0 0 0 -0.8712 3.1261 1.6019 O 0 0 0 0 0 0 1.5743 2.5071 1.1939 O 0 0 0 0 0 0 -0.1054 0.6222 2.0139 C 0 0 0 0 0 0 -1.2059 0.4762 2.8838 C 0 0 0 0 0 0 -1.4246 -0.7560 3.5325 C 0 0 0 0 0 0 -0.5502 -1.8372 3.3012 C 0 0 0 0 0 0 0.5494 -1.6869 2.4318 C 0 0 0 0 0 0 0.7763 -0.4531 1.7891 C 0 0 0 0 0 0 -8.1913 2.5692 1.2240 H 0 0 0 0 0 0 -8.6926 1.5059 -0.0898 H 0 0 0 0 0 0 -8.3888 0.8366 1.5183 H 0 0 0 0 0 0 -5.8203 2.6646 1.9510 H 0 0 0 0 0 0 -3.4552 2.2637 1.3727 H 0 0 0 0 0 0 -4.6849 -0.4394 -1.7709 H 0 0 0 0 0 0 -7.0532 -0.0413 -1.1816 H 0 0 0 0 0 0 -3.2889 -0.8638 1.2738 H 0 0 0 0 0 0 -5.6487 -1.6164 1.7327 H 0 0 0 0 0 0 -6.9161 -3.3527 2.9250 H 0 0 0 0 0 0 -3.5198 -6.0194 2.6452 H 0 0 0 0 0 0 -2.2515 -4.2717 1.4572 H 0 0 0 0 0 0 -7.6943 -6.7673 5.5648 H 0 0 0 0 0 0 -9.1158 -6.0579 4.7915 H 0 0 0 0 0 0 -8.2691 -7.3987 4.0125 H 0 0 0 0 0 0 -2.1471 2.6652 -0.5122 H 0 0 0 0 0 0 0.1555 2.6019 -1.2089 H 0 0 0 0 0 0 0.2079 0.8704 -0.8918 H 0 0 0 0 0 0 -1.8725 1.3090 3.0530 H 0 0 0 0 0 0 -2.2646 -0.8766 4.2020 H 0 0 0 0 0 0 -0.7242 -2.7854 3.7908 H 0 0 0 0 0 0 1.2167 -2.5188 2.2557 H 0 0 0 0 0 0 1.6151 -0.3280 1.1196 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 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 23 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 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 19 1 0 0 0 17 18 1 0 0 0 17 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 22 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 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 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 56 1 0 0 0 M END > ZINC04465430 > -19.0283 > 0.000108041 > 1 $$$$ ZINC04465449 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.3827 10.3846 2.5309 C 0 0 0 0 0 0 0.6609 9.2641 3.2812 C 0 0 0 0 0 0 -0.1108 8.5251 2.3455 O 0 0 0 0 0 0 -0.8621 7.4679 2.8091 C 0 0 0 0 0 0 -1.6345 6.7718 1.8599 C 0 0 0 0 0 0 -2.4263 5.6719 2.2394 C 0 0 0 0 0 0 -2.4642 5.2502 3.5840 C 0 0 0 0 0 0 -1.6878 5.9419 4.5423 C 0 0 0 0 0 0 -0.8968 7.0422 4.1595 C 0 0 0 0 0 0 -3.2374 4.0993 3.8883 N 0 0 0 0 0 0 -3.6795 3.6626 5.0847 C 0 0 0 0 0 0 -3.6853 4.3493 6.1045 O 0 0 0 0 0 0 -4.2912 2.3394 5.0020 C 0 0 0 0 0 0 -5.5685 2.0998 5.3417 C 0 0 0 0 0 0 -6.1072 0.7432 5.2845 C 0 0 0 0 0 0 -7.4378 0.4578 5.6417 C 0 0 0 0 0 0 -7.9087 -0.8658 5.5708 C 0 0 0 0 0 0 -7.0527 -1.9004 5.1455 C 0 0 0 0 0 0 -5.7102 -1.6211 4.7847 C 0 0 0 0 0 0 -5.2412 -0.2918 4.8559 C 0 0 0 0 0 0 -3.9277 -0.0498 4.4970 O 0 0 0 0 0 0 -3.3954 1.2257 4.6546 C 0 0 0 0 0 0 -2.1215 1.3663 4.4739 N 0 0 0 0 0 0 -1.4989 0.2177 3.9807 N 0 0 2 0 0 0 -1.0110 0.2594 2.3396 S 0 0 0 0 0 0 -2.1481 0.8047 1.5809 O 0 0 0 0 0 0 -0.4567 -1.0644 2.0246 O 0 0 0 0 0 0 0.3090 1.4735 2.3536 C 0 0 0 0 0 0 1.6441 1.0571 2.5232 C 0 0 0 0 0 0 2.6761 2.0178 2.5454 C 0 0 0 0 0 0 2.3686 3.3866 2.3997 C 0 0 0 0 0 0 1.0314 3.7989 2.2276 C 0 0 0 0 0 0 -0.0001 2.8393 2.2002 C 0 0 0 0 0 0 -4.8090 -2.5762 4.3629 O 0 0 0 0 0 0 -5.2604 -3.9161 4.2318 C 0 0 0 0 0 0 0.6691 11.0505 2.0452 H 0 0 0 0 0 0 1.9905 10.9818 3.2106 H 0 0 0 0 0 0 2.0393 9.9785 1.7613 H 0 0 0 0 0 0 0.0179 9.6931 4.0514 H 0 0 0 0 0 0 1.3932 8.6170 3.7665 H 0 0 0 0 0 0 -1.6149 7.0867 0.8268 H 0 0 0 0 0 0 -3.0018 5.1563 1.4844 H 0 0 0 0 0 0 -1.6736 5.6356 5.5779 H 0 0 0 0 0 0 -0.3209 7.5380 4.9253 H 0 0 0 0 0 0 -3.4607 3.5061 3.1048 H 0 0 0 0 0 0 -6.2186 2.9042 5.6572 H 0 0 0 0 0 0 -8.0973 1.2483 5.9704 H 0 0 0 0 0 0 -8.9298 -1.0893 5.8447 H 0 0 0 0 0 0 -7.4508 -2.9026 5.1065 H 0 0 0 0 0 0 -2.1097 -0.5911 4.1125 H 0 0 0 0 0 0 1.8657 0.0058 2.6376 H 0 0 0 0 0 0 3.7020 1.7049 2.6769 H 0 0 0 0 0 0 3.1598 4.1228 2.4206 H 0 0 0 0 0 0 0.7953 4.8486 2.1198 H 0 0 0 0 0 0 -1.0280 3.1407 2.0707 H 0 0 0 0 0 0 -5.5826 -4.3238 5.1908 H 0 0 0 0 0 0 -6.0763 -3.9939 3.5119 H 0 0 0 0 0 0 -4.4414 -4.5371 3.8689 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 46 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 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 34 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 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC04465449 > 25.6262 > 6.20566e-05 > 1 > 24_R_25_23_50 $$$$ ZINC04467604 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.4532 2.3102 5.7273 C 0 0 0 0 0 0 -0.0700 1.3520 4.6565 C 0 0 0 0 0 0 0.8009 1.4161 3.5361 O 0 0 0 0 0 0 0.5403 0.5979 2.4594 C 0 0 0 0 0 0 1.3913 0.7253 1.3440 C 0 0 0 0 0 0 1.2178 -0.0849 0.2066 C 0 0 0 0 0 0 0.1730 -1.0307 0.1676 C 0 0 0 0 0 0 -0.6904 -1.1611 1.2749 C 0 0 0 0 0 0 -0.5069 -0.3560 2.4153 C 0 0 0 0 0 0 -0.0136 -1.8314 -0.9816 N 0 0 0 0 0 0 -0.2617 -1.4148 -2.2401 C 0 0 0 0 0 0 -0.3144 -2.4616 -3.0749 N 0 0 0 0 0 0 -0.0901 -3.5972 -2.3097 N 0 0 0 0 0 0 0.0937 -3.1674 -1.0613 C 0 0 0 0 0 0 0.4563 -4.2274 0.2979 S 0 0 0 0 0 0 2.1589 -4.6197 -0.1988 C 0 0 0 0 0 0 3.1068 -3.4400 0.0001 C 0 0 0 0 0 0 3.7746 -3.0158 -0.9398 O 0 0 0 0 0 0 3.1372 -2.9082 1.2293 N 0 0 0 0 0 0 3.9522 -1.8921 1.6061 N 0 0 0 0 0 0 3.8094 -1.3923 2.7830 C 0 0 0 0 0 0 2.8220 -1.7712 3.7757 C 0 0 0 0 0 0 2.8092 -1.1592 4.9739 C 0 0 0 0 0 0 1.9001 -1.3925 6.0477 C 0 0 0 0 0 0 1.7953 -0.8640 7.3042 C 0 0 0 0 0 0 0.6697 -1.4865 7.9122 C 0 0 0 0 0 0 0.1711 -2.3530 6.9818 C 0 0 0 0 0 0 0.9094 -2.3068 5.8399 O 0 0 0 0 0 0 -0.4436 -0.0400 -2.7006 C 0 0 0 0 0 0 0.1605 0.3929 -3.8965 C 0 0 0 0 0 0 -0.0257 1.7248 -4.3109 C 0 0 0 0 0 0 -0.8162 2.5718 -3.5158 C 0 0 0 0 0 0 -1.4049 2.1680 -2.3739 N 0 0 0 0 0 0 -1.2228 0.8896 -1.9831 C 0 0 0 0 0 0 0.4815 3.3342 5.3545 H 0 0 0 0 0 0 -0.1830 2.2906 6.6121 H 0 0 0 0 0 0 1.4625 2.0357 6.0337 H 0 0 0 0 0 0 -1.0821 1.6370 4.3654 H 0 0 0 0 0 0 -0.1058 0.3408 5.0626 H 0 0 0 0 0 0 2.1944 1.4473 1.3671 H 0 0 0 0 0 0 1.8940 0.0197 -0.6305 H 0 0 0 0 0 0 -1.4955 -1.8819 1.2568 H 0 0 0 0 0 0 -1.1827 -0.4923 3.2454 H 0 0 0 0 0 0 2.5186 -5.4627 0.3904 H 0 0 0 0 0 0 2.1751 -4.9339 -1.2435 H 0 0 0 0 0 0 2.5127 -3.2563 1.9425 H 0 0 0 0 0 0 4.4742 -0.5879 3.1011 H 0 0 0 0 0 0 2.0862 -2.5313 3.5635 H 0 0 0 0 0 0 3.5461 -0.3954 5.1813 H 0 0 0 0 0 0 2.4481 -0.1175 7.7324 H 0 0 0 0 0 0 0.2760 -1.3235 8.9050 H 0 0 0 0 0 0 -0.6591 -3.0446 6.9666 H 0 0 0 0 0 0 0.7624 -0.2844 -4.4856 H 0 0 0 0 0 0 0.4257 2.0895 -5.2217 H 0 0 0 0 0 0 -0.9805 3.5996 -3.8045 H 0 0 0 0 0 0 -1.7195 0.6046 -1.0674 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 14 1 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 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 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 21 2 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 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 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 M END > ZINC04467604 > -25.5103 > 0.000118534 > 1 $$$$ ZINC04467657 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.6428 2.9160 2.8682 C 0 0 0 0 0 0 1.9319 1.6119 2.7474 C 0 0 0 0 0 0 3.3068 1.0658 2.4138 C 0 0 0 0 0 0 3.8398 0.2245 3.4760 N 0 0 0 0 0 0 4.7506 0.5107 4.4304 C 0 0 0 0 0 0 4.9939 -0.5004 5.2650 N 0 0 0 0 0 0 4.1992 -1.5356 4.8257 N 0 0 0 0 0 0 3.5376 -1.0550 3.7708 C 0 0 0 0 0 0 2.3645 -1.9729 2.8349 S 0 0 0 0 0 0 1.6966 -3.0073 4.1818 C 0 0 0 0 0 0 0.3048 -3.5803 3.9150 C 0 0 0 0 0 0 -0.1056 -4.5191 4.5952 O 0 0 0 0 0 0 -0.4227 -3.0008 2.9490 N 0 0 0 0 0 0 -1.6933 -3.3391 2.6188 N 0 0 0 0 0 0 -2.3211 -2.7106 1.6789 C 0 0 0 0 0 0 -1.8510 -1.5807 0.8292 C 0 0 0 0 0 0 -2.7276 -1.0929 -0.1626 C 0 0 0 0 0 0 -2.3156 -0.0348 -0.9896 C 0 0 0 0 0 0 -1.0347 0.5055 -0.8023 C 0 0 0 0 0 0 -0.2225 -0.0340 0.2056 C 0 0 0 0 0 0 -0.6177 -1.0421 1.0064 N 0 0 0 0 0 0 5.4007 1.8524 4.5560 C 0 0 0 0 0 0 4.4661 2.8956 4.9506 N 0 0 0 0 0 0 4.6786 4.2248 5.0409 C 0 0 0 0 0 0 5.9354 4.7690 4.6914 C 0 0 0 0 0 0 6.1655 6.1541 4.7715 C 0 0 0 0 0 0 5.1413 7.0150 5.2019 C 0 0 0 0 0 0 3.8825 6.4916 5.5569 C 0 0 0 0 0 0 3.6416 5.0929 5.4814 C 0 0 0 0 0 0 2.3633 4.6038 5.8505 C 0 0 0 0 0 0 1.3514 5.4841 6.2799 C 0 0 0 0 0 0 1.6015 6.8662 6.3485 C 0 0 0 0 0 0 2.8651 7.3686 5.9880 C 0 0 0 0 0 0 0.6418 3.2465 3.1052 H 0 0 0 0 0 0 2.4010 3.6759 2.7364 H 0 0 0 0 0 0 1.1465 0.8818 2.8912 H 0 0 0 0 0 0 3.9995 1.8833 2.2131 H 0 0 0 0 0 0 3.2471 0.4786 1.4968 H 0 0 0 0 0 0 2.3917 -3.8219 4.3868 H 0 0 0 0 0 0 1.6264 -2.4137 5.0936 H 0 0 0 0 0 0 -0.0257 -2.2396 2.3995 H 0 0 0 0 0 0 -3.3353 -3.0564 1.4786 H 0 0 0 0 0 0 -3.7091 -1.5247 -0.2970 H 0 0 0 0 0 0 -2.9703 0.3528 -1.7567 H 0 0 0 0 0 0 -0.6775 1.3166 -1.4198 H 0 0 0 0 0 0 0.7706 0.3543 0.3755 H 0 0 0 0 0 0 6.1981 1.7862 5.2980 H 0 0 0 0 0 0 5.8704 2.1039 3.6047 H 0 0 0 0 0 0 3.5744 2.5525 5.2764 H 0 0 0 0 0 0 6.7437 4.1359 4.3591 H 0 0 0 0 0 0 7.1312 6.5564 4.5028 H 0 0 0 0 0 0 5.3278 8.0777 5.2603 H 0 0 0 0 0 0 2.1371 3.5499 5.8111 H 0 0 0 0 0 0 0.3823 5.0968 6.5595 H 0 0 0 0 0 0 0.8256 7.5412 6.6799 H 0 0 0 0 0 0 3.0496 8.4316 6.0459 H 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 37 1 0 0 0 3 38 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 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 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 19 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 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 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 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC04467657 > -16.0676 > 0.000134419 > 1 $$$$ ZINC04467668 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.2173 8.2300 2.7246 C 0 0 0 0 0 0 -0.9209 7.4055 2.1647 C 0 0 0 0 0 0 -2.1566 7.3370 2.8279 C 0 0 0 0 0 0 -3.1566 6.5080 2.2944 C 0 0 0 0 0 0 -2.8771 5.7784 1.1275 C 0 0 0 0 0 0 -1.6138 5.9088 0.5157 C 0 0 0 0 0 0 -0.6639 6.7344 1.0268 N 0 0 0 0 0 0 -1.3238 5.0833 -0.6873 C 0 0 0 0 0 0 -0.4130 5.2678 -1.5855 N 0 0 0 0 0 0 0.3755 6.3683 -1.5333 N 0 0 0 0 0 0 1.0594 6.8584 -2.5767 C 0 0 0 0 0 0 1.2926 6.2052 -3.5926 O 0 0 0 0 0 0 1.5700 8.3018 -2.4845 C 0 0 0 0 0 0 1.0504 9.2670 -1.0174 S 0 0 0 0 0 0 -0.6805 9.4615 -1.3353 C 0 0 0 0 0 0 -1.3135 8.9890 -2.4118 N 0 0 0 0 0 0 -2.6395 9.3032 -2.2375 N 0 0 0 0 0 0 -2.6929 9.9675 -1.0800 C 0 0 0 0 0 0 -1.4970 10.1071 -0.4758 N 0 0 0 0 0 0 -1.1906 10.7810 0.7756 C 0 0 0 0 0 0 -3.9736 10.4883 -0.4919 C 0 0 2 0 0 0 -3.7383 11.3745 0.0974 H 0 0 0 0 0 0 -4.6209 9.4300 0.4138 C 0 0 0 0 0 0 -4.8881 10.8893 -1.5480 N 0 0 0 0 0 0 -6.0172 11.6280 -1.5035 C 0 0 0 0 0 0 -6.4035 12.2735 -0.3068 C 0 0 0 0 0 0 -7.5754 13.0492 -0.2544 C 0 0 0 0 0 0 -8.3773 13.1923 -1.3997 C 0 0 0 0 0 0 -8.0083 12.5589 -2.6028 C 0 0 0 0 0 0 -6.8260 11.7724 -2.6642 C 0 0 0 0 0 0 -6.4884 11.1488 -3.8918 C 0 0 0 0 0 0 -7.3056 11.3063 -5.0279 C 0 0 0 0 0 0 -8.4724 12.0881 -4.9550 C 0 0 0 0 0 0 -8.8230 12.7129 -3.7442 C 0 0 0 0 0 0 -0.1562 9.1296 3.2129 H 0 0 0 0 0 0 0.7716 7.6453 3.4585 H 0 0 0 0 0 0 0.9101 8.5302 1.9383 H 0 0 0 0 0 0 -2.3318 7.8888 3.7402 H 0 0 0 0 0 0 -4.1178 6.4218 2.7801 H 0 0 0 0 0 0 -3.6278 5.1225 0.7102 H 0 0 0 0 0 0 -1.9733 4.2206 -0.8354 H 0 0 0 0 0 0 0.2574 6.9278 -0.6919 H 0 0 0 0 0 0 2.6587 8.2663 -2.4992 H 0 0 0 0 0 0 1.2670 8.8338 -3.3867 H 0 0 0 0 0 0 -1.4397 11.8388 0.6901 H 0 0 0 0 0 0 -1.7735 10.3394 1.5835 H 0 0 0 0 0 0 -0.1328 10.6975 1.0205 H 0 0 0 0 0 0 -3.9504 9.1516 1.2259 H 0 0 0 0 0 0 -5.5477 9.7875 0.8608 H 0 0 0 0 0 0 -4.8506 8.5234 -0.1474 H 0 0 0 0 0 0 -4.6173 10.5031 -2.4455 H 0 0 0 0 0 0 -5.8073 12.1873 0.5880 H 0 0 0 0 0 0 -7.8587 13.5370 0.6665 H 0 0 0 0 0 0 -9.2756 13.7907 -1.3507 H 0 0 0 0 0 0 -5.6019 10.5401 -3.9835 H 0 0 0 0 0 0 -7.0349 10.8246 -5.9565 H 0 0 0 0 0 0 -9.0985 12.2081 -5.8273 H 0 0 0 0 0 0 -9.7212 13.3112 -3.6970 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 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 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 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 13 44 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 45 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 24 1 0 0 0 23 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 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 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC04467668 > 21_S_24_18_23_22 > -29.1158 > 0.000101397 > 1 > 21_S_24_18_23_22 $$$$ ZINC04468263 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 3.0765 -10.0583 2.0601 C 0 0 0 0 0 0 2.4313 -9.6158 0.7861 C 0 0 0 0 0 0 2.9573 -8.9455 -0.2884 C 0 0 0 0 0 0 1.9199 -8.7729 -1.2696 C 0 0 0 0 0 0 1.8325 -8.2084 -2.5655 C 0 0 0 0 0 0 0.6082 -8.1705 -3.2637 C 0 0 0 0 0 0 -0.5567 -8.7078 -2.6831 C 0 0 0 0 0 0 -0.4963 -9.2923 -1.4041 C 0 0 0 0 0 0 0.7285 -9.3259 -0.7150 C 0 0 0 0 0 0 1.0850 -9.8292 0.5238 N 0 0 0 0 0 0 0.4605 -10.2964 1.1647 H 0 0 0 0 0 0 4.3535 -8.4910 -0.4171 C 0 0 0 0 0 0 4.7052 -7.2751 -0.6586 N 0 0 0 0 0 0 3.7453 -6.3142 -0.6673 N 0 0 0 0 0 0 3.9433 -5.0229 -0.9747 C 0 0 0 0 0 0 5.0450 -4.5739 -1.2894 O 0 0 0 0 0 0 2.7232 -4.2087 -0.9094 C 0 0 0 0 0 0 1.5112 -4.7302 -1.2287 C 0 0 0 0 0 0 0.1919 -4.0726 -1.1945 C 0 0 0 0 0 0 -0.1554 -3.0877 -0.2445 C 0 0 0 0 0 0 -1.4221 -2.4739 -0.2763 C 0 0 0 0 0 0 -2.3782 -2.8259 -1.2576 C 0 0 0 0 0 0 -2.0256 -3.8176 -2.2028 C 0 0 0 0 0 0 -0.7589 -4.4312 -2.1703 C 0 0 0 0 0 0 -3.5994 -2.2311 -1.2894 N 0 0 0 0 0 0 -4.7187 -2.7591 -2.0663 C 0 0 0 0 0 0 -3.9064 -1.0098 -0.5482 C 0 0 0 0 0 0 2.8652 -2.8546 -0.5867 N 0 0 0 0 0 0 3.4824 -2.3755 0.5054 C 0 0 0 0 0 0 3.8523 -3.0738 1.4481 O 0 0 0 0 0 0 3.5645 -0.8774 0.5792 C 0 0 0 0 0 0 3.4493 -0.2293 1.8275 C 0 0 0 0 0 0 3.5364 1.1745 1.9157 C 0 0 0 0 0 0 3.7521 1.9577 0.7583 C 0 0 0 0 0 0 3.8853 1.3034 -0.4886 C 0 0 0 0 0 0 3.7977 -0.1006 -0.5789 C 0 0 0 0 0 0 3.8421 3.4298 0.8504 N 0 3 0 0 0 0 3.7199 3.9503 1.9548 O 0 0 0 0 0 0 4.0286 4.0642 -0.1834 O 0 5 0 0 0 0 3.5719 -9.2215 2.5542 H 0 0 0 0 0 0 2.3480 -10.4716 2.7579 H 0 0 0 0 0 0 3.8278 -10.8248 1.8675 H 0 0 0 0 0 0 2.7229 -7.7978 -3.0211 H 0 0 0 0 0 0 0.5645 -7.7342 -4.2525 H 0 0 0 0 0 0 -1.4934 -8.6803 -3.2231 H 0 0 0 0 0 0 -1.3861 -9.7135 -0.9608 H 0 0 0 0 0 0 5.1369 -9.2391 -0.2919 H 0 0 0 0 0 0 2.8260 -6.6221 -0.3892 H 0 0 0 0 0 0 1.4519 -5.7630 -1.5375 H 0 0 0 0 0 0 0.5312 -2.8098 0.5403 H 0 0 0 0 0 0 -1.6487 -1.7386 0.4801 H 0 0 0 0 0 0 -2.7153 -4.1176 -2.9763 H 0 0 0 0 0 0 -0.5196 -5.1820 -2.9097 H 0 0 0 0 0 0 -4.7917 -3.8418 -1.9546 H 0 0 0 0 0 0 -5.6739 -2.3418 -1.7453 H 0 0 0 0 0 0 -4.5903 -2.5294 -3.1248 H 0 0 0 0 0 0 -3.0935 -0.2877 -0.6359 H 0 0 0 0 0 0 -4.8072 -0.5198 -0.9200 H 0 0 0 0 0 0 -4.0571 -1.2328 0.5088 H 0 0 0 0 0 0 2.4500 -2.1913 -1.2185 H 0 0 0 0 0 0 3.2948 -0.8144 2.7243 H 0 0 0 0 0 0 3.4422 1.6512 2.8812 H 0 0 0 0 0 0 4.0651 1.8820 -1.3837 H 0 0 0 0 0 0 3.9294 -0.5738 -1.5421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 48 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 49 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 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC04468263 > 24.202 > 9.72853e-05 > 1 $$$$ ZINC04468358 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.1404 -0.3401 -0.1574 C 0 0 0 0 0 0 -1.5344 0.6278 0.6839 C 0 0 0 0 0 0 -2.5351 1.7132 0.3372 C 0 0 0 0 0 0 -3.6643 1.7440 1.2590 N 0 0 0 0 0 0 -4.6163 0.8106 1.4749 C 0 0 0 0 0 0 -5.5079 1.1486 2.4073 N 0 0 0 0 0 0 -5.1359 2.4040 2.8278 N 0 0 0 0 0 0 -4.0476 2.7095 2.1205 C 0 0 0 0 0 0 -3.1986 4.2388 2.3109 S 0 0 0 0 0 0 -2.4312 3.8512 3.9137 C 0 0 0 0 0 0 -1.2327 2.9183 3.7661 C 0 0 0 0 0 0 -1.1291 1.9155 4.4677 O 0 0 0 0 0 0 -0.3420 3.2622 2.8254 N 0 0 0 0 0 0 0.7790 2.5587 2.5158 N 0 0 0 0 0 0 1.4392 2.8642 1.4506 C 0 0 0 0 0 0 1.1069 3.9744 0.5242 C 0 0 0 0 0 0 0.7938 3.7174 -0.8430 C 0 0 0 0 0 0 0.7842 2.4061 -1.3871 C 0 0 0 0 0 0 0.4544 2.1838 -2.7373 C 0 0 0 0 0 0 0.1306 3.2673 -3.5717 C 0 0 0 0 0 0 0.1361 4.5742 -3.0532 C 0 0 0 0 0 0 0.4633 4.8023 -1.7004 C 0 0 0 0 0 0 0.4543 6.1210 -1.2090 C 0 0 0 0 0 0 0.7736 6.3749 0.1339 C 0 0 0 0 0 0 1.1009 5.3157 0.9972 C 0 0 0 0 0 0 1.4007 5.6279 2.2954 O 0 0 0 0 0 0 -4.6445 -0.5096 0.7728 C 0 0 0 0 0 0 -4.0298 -1.5615 1.5663 N 0 0 0 0 0 0 -3.6967 -2.8047 1.1793 C 0 0 0 0 0 0 -3.9456 -3.2691 -0.1317 C 0 0 0 0 0 0 -3.5754 -4.5764 -0.5036 C 0 0 0 0 0 0 -2.9546 -5.4276 0.4303 C 0 0 0 0 0 0 -2.7053 -4.9690 1.7378 C 0 0 0 0 0 0 -3.0757 -3.6622 2.1102 C 0 0 0 0 0 0 -0.4282 -1.0892 0.1579 H 0 0 0 0 0 0 -1.5228 -0.4052 -1.1652 H 0 0 0 0 0 0 -1.1247 0.6512 1.6853 H 0 0 0 0 0 0 -2.9155 1.5757 -0.6754 H 0 0 0 0 0 0 -2.0218 2.6740 0.3460 H 0 0 0 0 0 0 -2.0960 4.7768 4.3808 H 0 0 0 0 0 0 -3.1686 3.4066 4.5836 H 0 0 0 0 0 0 -0.5332 4.0804 2.2601 H 0 0 0 0 0 0 2.3013 2.2484 1.1924 H 0 0 0 0 0 0 1.0206 1.5420 -0.7841 H 0 0 0 0 0 0 0.4503 1.1781 -3.1327 H 0 0 0 0 0 0 -0.1213 3.0972 -4.6087 H 0 0 0 0 0 0 -0.1144 5.4017 -3.7015 H 0 0 0 0 0 0 0.2037 6.9470 -1.8590 H 0 0 0 0 0 0 0.7681 7.3901 0.5044 H 0 0 0 0 0 0 1.6576 4.8786 2.8190 H 0 0 0 0 0 0 -5.6839 -0.7736 0.5732 H 0 0 0 0 0 0 -4.1469 -0.4216 -0.1925 H 0 0 0 0 0 0 -3.9008 -1.3156 2.5396 H 0 0 0 0 0 0 -4.4236 -2.6376 -0.8646 H 0 0 0 0 0 0 -3.7708 -4.9266 -1.5065 H 0 0 0 0 0 0 -2.6719 -6.4310 0.1454 H 0 0 0 0 0 0 -2.2301 -5.6190 2.4579 H 0 0 0 0 0 0 -2.8753 -3.3257 3.1171 H 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 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 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 15 16 1 0 0 0 15 43 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 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 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 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 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC04468358 > 12.5614 > 0.000101083 > 1 $$$$ ZINC04469638 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 4.4444 5.3875 -0.0501 C 0 0 0 0 0 0 3.0920 5.5725 0.4049 N 0 0 0 0 0 0 2.0263 4.7726 0.0444 C 0 0 0 0 0 0 0.7727 4.9441 0.4688 C 0 0 0 0 0 0 0.4275 6.0294 1.3904 C 0 0 0 0 0 0 -0.6962 6.2411 1.8518 O 0 0 0 0 0 0 1.5301 6.8472 1.7412 N 0 0 0 0 0 0 2.8590 6.6523 1.2883 C 0 0 0 0 0 0 3.7870 7.3807 1.6455 O 0 0 0 0 0 0 1.2587 7.9345 2.6604 C 0 0 0 0 0 0 -0.0450 3.9586 -0.0701 N 0 0 0 0 0 0 0.7964 3.1151 -0.8264 C 0 0 0 0 0 0 0.6073 2.0008 -1.4630 N 0 0 0 0 0 0 -0.7168 1.4876 -1.4065 N 0 0 0 0 0 0 -0.8222 0.4267 -0.7128 C 0 0 0 0 0 0 -2.0984 -0.2668 -0.4414 C 0 0 0 0 0 0 -3.2665 0.0341 -1.1751 C 0 0 0 0 0 0 -4.4810 -0.6075 -0.8724 C 0 0 0 0 0 0 -4.5473 -1.5409 0.1808 C 0 0 0 0 0 0 -3.3836 -1.8701 0.9153 C 0 0 0 0 0 0 -2.1632 -1.2272 0.5907 C 0 0 0 0 0 0 -3.5062 -2.8129 1.9148 O 0 0 0 0 0 0 -2.4455 -2.9383 2.8497 C 0 0 0 0 0 0 -5.7420 -2.1585 0.4501 O 0 0 0 0 0 0 -6.4487 -1.7948 1.5437 C 0 0 0 0 0 0 -6.1479 -0.8835 2.3195 O 0 0 0 0 0 0 -7.6573 -2.5989 1.7186 C 0 0 0 0 0 0 -8.6212 -2.5460 2.6896 C 0 0 0 0 0 0 -9.5750 -3.5550 2.3771 C 0 0 0 0 0 0 -9.1259 -4.1539 1.2348 C 0 0 0 0 0 0 -7.9613 -3.5839 0.8203 O 0 0 0 0 0 0 2.0582 3.6697 -0.7691 N 0 0 0 0 0 0 2.8874 3.2957 -1.2009 H 0 0 0 0 0 0 -1.5032 3.8903 0.0870 C 0 0 0 0 0 0 -2.0207 2.9965 1.2117 C 0 0 0 0 0 0 -1.1714 2.5073 2.2315 C 0 0 0 0 0 0 -1.6784 1.6539 3.2314 C 0 0 0 0 0 0 -3.0374 1.2866 3.2229 C 0 0 0 0 0 0 -3.8909 1.7807 2.2194 C 0 0 0 0 0 0 -3.3847 2.6347 1.2209 C 0 0 0 0 0 0 4.7477 6.3059 -0.5567 H 0 0 0 0 0 0 5.0597 5.1908 0.8300 H 0 0 0 0 0 0 4.4750 4.5448 -0.7383 H 0 0 0 0 0 0 1.0730 7.4848 3.6369 H 0 0 0 0 0 0 2.0976 8.6287 2.7066 H 0 0 0 0 0 0 0.3798 8.4700 2.2967 H 0 0 0 0 0 0 0.0617 -0.0164 -0.2427 H 0 0 0 0 0 0 -3.2329 0.7662 -1.9698 H 0 0 0 0 0 0 -5.3691 -0.3718 -1.4398 H 0 0 0 0 0 0 -1.2610 -1.4461 1.1401 H 0 0 0 0 0 0 -2.7491 -3.6158 3.6477 H 0 0 0 0 0 0 -1.5528 -3.3575 2.3842 H 0 0 0 0 0 0 -2.1999 -1.9787 3.3075 H 0 0 0 0 0 0 -8.6283 -1.8581 3.5230 H 0 0 0 0 0 0 -10.4743 -3.8104 2.9188 H 0 0 0 0 0 0 -9.4922 -4.9593 0.6139 H 0 0 0 0 0 0 -1.9177 4.8856 0.2329 H 0 0 0 0 0 0 -1.9552 3.5790 -0.8541 H 0 0 0 0 0 0 -0.1252 2.7720 2.2499 H 0 0 0 0 0 0 -1.0239 1.2802 4.0050 H 0 0 0 0 0 0 -3.4306 0.6275 3.9836 H 0 0 0 0 0 0 -4.9336 1.4966 2.2124 H 0 0 0 0 0 0 -4.0469 2.9980 0.4486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 32 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 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 50 1 0 0 0 22 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 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 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 39 2 0 0 0 38 61 1 0 0 0 39 40 1 0 0 0 39 62 1 0 0 0 40 63 1 0 0 0 M END > ZINC04469638 > 23.4281 > 0.000102949 > 1 $$$$ ZINC04469742 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 -1.7593 9.7278 -1.4880 C 0 0 0 0 0 0 -2.0341 8.3230 -0.9784 C 0 0 0 0 0 0 -0.9791 7.3815 -1.0062 C 0 0 0 0 0 0 -1.1870 6.0574 -0.5749 C 0 0 0 0 0 0 -2.4596 5.6822 -0.1035 C 0 0 0 0 0 0 -3.5225 6.6033 -0.0547 C 0 0 0 0 0 0 -3.3119 7.9263 -0.4924 C 0 0 0 0 0 0 -4.7315 9.0419 -0.4318 S 0 0 0 0 0 0 -5.7926 8.4214 0.3754 O 0 0 0 0 0 0 -4.2766 10.4071 -0.1362 O 0 0 0 0 0 0 -5.2834 9.0427 -2.0521 N 0 0 2 0 0 0 -5.8836 7.8186 -2.5753 C 0 0 0 0 0 0 -5.1481 7.4135 -3.8590 C 0 0 2 0 0 0 -5.4095 8.0971 -4.6683 H 0 0 0 0 0 0 -5.4164 5.9652 -4.2822 C 0 0 0 0 0 0 -4.1717 5.2352 -3.8204 C 0 0 0 0 0 0 -3.1035 6.2993 -4.0196 C 0 0 0 0 0 0 -3.7436 7.5003 -3.6099 O 0 0 0 0 0 0 -2.6917 4.2900 0.3134 C 0 0 0 0 0 0 -1.8974 3.5848 1.3532 C 0 0 0 0 0 0 -1.0238 4.2987 2.2072 C 0 0 0 0 0 0 -0.3590 3.6440 3.2596 C 0 0 0 0 0 0 -0.5882 2.2766 3.4870 C 0 0 0 0 0 0 -1.4618 1.5599 2.6482 C 0 0 0 0 0 0 -2.0930 2.1890 1.5461 C 0 0 0 0 0 0 -3.0515 1.4888 0.6008 C 0 0 0 0 0 0 -3.1264 0.2193 0.3423 N 0 0 0 0 0 0 -2.1651 -0.7008 0.7620 C 0 0 0 0 0 0 -0.8268 -0.6233 0.3133 C 0 0 0 0 0 0 0.1227 -1.5719 0.7386 C 0 0 0 0 0 0 -0.2601 -2.6167 1.6035 C 0 0 0 0 0 0 0.6872 -3.5679 2.0355 C 0 0 0 0 0 0 0.2969 -4.6128 2.8959 C 0 0 0 0 0 0 -1.0408 -4.7107 3.3256 C 0 0 0 0 0 0 -1.9911 -3.7635 2.8965 C 0 0 0 0 0 0 -1.6054 -2.7143 2.0367 C 0 0 0 0 0 0 -2.5520 -1.7620 1.6063 C 0 0 0 0 0 0 -3.9233 2.3730 -0.0270 N 0 0 0 0 0 0 -4.6801 1.9448 -0.5403 H 0 0 0 0 0 0 -3.6701 3.6740 -0.2734 N 0 0 0 0 0 0 -2.5293 10.0483 -2.1894 H 0 0 0 0 0 0 -1.7291 10.4350 -0.6584 H 0 0 0 0 0 0 -0.8027 9.7836 -2.0077 H 0 0 0 0 0 0 -0.0040 7.6678 -1.3738 H 0 0 0 0 0 0 -0.3795 5.3396 -0.6180 H 0 0 0 0 0 0 -4.4962 6.3011 0.3035 H 0 0 0 0 0 0 -4.5170 9.3387 -2.6554 H 0 0 0 0 0 0 -5.8122 7.0232 -1.8323 H 0 0 0 0 0 0 -6.9455 7.9822 -2.7607 H 0 0 0 0 0 0 -6.3337 5.5513 -3.8618 H 0 0 0 0 0 0 -5.4937 5.9084 -5.3688 H 0 0 0 0 0 0 -4.2510 4.9801 -2.7630 H 0 0 0 0 0 0 -3.9736 4.3207 -4.3801 H 0 0 0 0 0 0 -2.1999 6.1049 -3.4420 H 0 0 0 0 0 0 -2.8277 6.3781 -5.0723 H 0 0 0 0 0 0 -0.8756 5.3614 2.0839 H 0 0 0 0 0 0 0.3021 4.1973 3.9112 H 0 0 0 0 0 0 -0.1041 1.7753 4.3131 H 0 0 0 0 0 0 -1.6384 0.5209 2.8754 H 0 0 0 0 0 0 -0.5236 0.1697 -0.3546 H 0 0 0 0 0 0 1.1434 -1.4938 0.3950 H 0 0 0 0 0 0 1.7145 -3.5014 1.7086 H 0 0 0 0 0 0 1.0243 -5.3406 3.2249 H 0 0 0 0 0 0 -1.3394 -5.5134 3.9842 H 0 0 0 0 0 0 -3.0153 -3.8456 3.2298 H 0 0 0 0 0 0 -3.5795 -1.8364 1.9310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 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 45 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 46 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 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 19 40 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 28 37 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M END > ZINC04469742 > 13_S_18_12_15_14 > 36.159 > 7.50342e-05 > 1 > 11_S_8_12_47 > 13_S_18_12_15_14 $$$$ ZINC04470087 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.5429 4.7113 3.8544 C 0 0 0 0 0 0 4.4919 3.3035 3.6716 O 0 0 0 0 0 0 3.3333 2.6434 4.0152 C 0 0 0 0 0 0 2.1831 3.2740 4.5402 C 0 0 0 0 0 0 1.0407 2.5143 4.8475 C 0 0 0 0 0 0 1.0098 1.1207 4.6297 C 0 0 0 0 0 0 2.1681 0.4701 4.1183 C 0 0 0 0 0 0 3.3141 1.2501 3.8182 C 0 0 0 0 0 0 2.1327 -0.8971 3.9252 O 0 0 0 0 0 0 3.2935 -1.5616 3.4425 C 0 0 0 0 0 0 -0.2566 0.4288 4.9793 C 0 0 0 0 0 0 -0.9276 -0.3924 4.2436 N 0 0 0 0 0 0 -0.4382 -0.7406 3.0333 N 0 0 0 0 0 0 -1.0774 -1.4815 2.1190 C 0 0 0 0 0 0 -2.2375 -1.8784 2.2534 O 0 0 0 0 0 0 -0.2856 -1.8380 0.8528 C 0 0 2 0 0 0 0.7786 -1.8412 1.0866 H 0 0 0 0 0 0 -0.5604 -0.8242 -0.2507 C 0 0 0 0 0 0 0.1599 0.4833 -0.3167 C 0 0 0 0 0 0 1.2209 0.8238 0.5595 C 0 0 0 0 0 0 1.8597 2.0755 0.4651 C 0 0 0 0 0 0 1.4561 3.0029 -0.5113 C 0 0 0 0 0 0 0.4191 2.6730 -1.4026 C 0 0 0 0 0 0 -0.2241 1.4189 -1.3136 C 0 0 0 0 0 0 -1.3117 1.0527 -2.2833 C 0 0 0 0 0 0 -1.7003 1.8197 -3.1601 O 0 0 0 0 0 0 -1.8151 -0.1829 -2.1173 N 0 0 0 0 0 0 -2.5431 -0.4822 -2.7486 H 0 0 0 0 0 0 -1.4738 -1.0897 -1.1361 N 0 0 0 0 0 0 -0.6628 -3.1980 0.4761 N 0 0 0 0 0 0 0.1678 -4.2328 0.3441 C 0 0 0 0 0 0 1.3911 -4.1235 0.4182 O 0 0 0 0 0 0 -0.4852 -5.5476 0.0320 C 0 0 0 0 0 0 -1.7550 -5.8760 0.5639 C 0 0 0 0 0 0 -2.3479 -7.1206 0.2726 C 0 0 0 0 0 0 -1.6742 -8.0492 -0.5435 C 0 0 0 0 0 0 -0.4036 -7.7366 -1.0630 C 0 0 0 0 0 0 0.1898 -6.4924 -0.7716 C 0 0 0 0 0 0 5.5182 5.0802 3.5371 H 0 0 0 0 0 0 3.7874 5.2193 3.2533 H 0 0 0 0 0 0 4.4139 4.9824 4.9031 H 0 0 0 0 0 0 2.1488 4.3389 4.7142 H 0 0 0 0 0 0 0.1699 3.0187 5.2422 H 0 0 0 0 0 0 4.2131 0.8019 3.4243 H 0 0 0 0 0 0 3.0874 -2.6292 3.3622 H 0 0 0 0 0 0 4.1370 -1.4395 4.1234 H 0 0 0 0 0 0 3.5739 -1.2084 2.4491 H 0 0 0 0 0 0 -0.6882 0.6829 5.9479 H 0 0 0 0 0 0 0.5356 -0.5056 2.9010 H 0 0 0 0 0 0 1.5766 0.1407 1.3121 H 0 0 0 0 0 0 2.6664 2.3255 1.1396 H 0 0 0 0 0 0 1.9478 3.9627 -0.5854 H 0 0 0 0 0 0 0.1182 3.3811 -2.1629 H 0 0 0 0 0 0 -1.6561 -3.3623 0.4108 H 0 0 0 0 0 0 -2.2798 -5.1836 1.2075 H 0 0 0 0 0 0 -3.3181 -7.3650 0.6809 H 0 0 0 0 0 0 -2.1285 -9.0042 -0.7647 H 0 0 0 0 0 0 0.1186 -8.4515 -1.6823 H 0 0 0 0 0 0 1.1687 -6.2589 -1.1673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 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 30 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 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 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 37 38 1 0 0 0 37 58 1 0 0 0 38 59 1 0 0 0 M END > ZINC04470087 > 16_S_30_14_18_17 > 24.75 > 6.20473e-05 > 1 > 16_S_30_14_18_17 $$$$ ZINC04470087 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.2337 5.2300 1.7139 C 0 0 0 0 0 0 2.1422 4.2553 2.2053 O 0 0 0 0 0 0 1.6419 3.2428 2.9935 C 0 0 0 0 0 0 0.3133 3.1909 3.4746 C 0 0 0 0 0 0 -0.1111 2.1053 4.2621 C 0 0 0 0 0 0 0.7717 1.0513 4.5732 C 0 0 0 0 0 0 2.1111 1.0946 4.1087 C 0 0 0 0 0 0 2.5271 2.1995 3.3252 C 0 0 0 0 0 0 2.9474 0.0414 4.4190 O 0 0 0 0 0 0 4.3479 0.2308 4.2740 C 0 0 0 0 0 0 0.2493 -0.0734 5.3784 C 0 0 0 0 0 0 0.1274 -1.2892 4.9656 N 0 0 0 0 0 0 0.5497 -1.5877 3.7127 N 0 0 0 0 0 0 0.0466 -2.5709 2.9482 C 0 0 0 0 0 0 -0.7476 -3.4111 3.3781 O 0 0 0 0 0 0 0.5039 -2.6335 1.4756 C 0 0 2 0 0 0 1.5114 -3.0419 1.4914 H 0 0 0 0 0 0 0.4538 -1.2353 0.9080 C 0 0 0 0 0 0 1.5856 -0.4236 0.6132 C 0 0 0 0 0 0 2.9285 -0.8555 0.7707 C 0 0 0 0 0 0 3.9960 0.0069 0.4467 C 0 0 0 0 0 0 3.7422 1.3103 -0.0194 C 0 0 0 0 0 0 2.4153 1.7518 -0.1727 C 0 0 0 0 0 0 1.3402 0.8895 0.1365 C 0 0 0 0 0 0 -0.0037 1.2970 -0.0127 C 0 0 0 0 0 0 -0.3208 2.5425 -0.4568 O 0 0 0 0 0 0 -1.0344 0.4804 0.2728 N 0 0 0 0 0 0 -1.2591 2.5754 -0.5578 H 0 0 0 0 0 0 -0.8090 -0.7578 0.7159 N 0 0 0 0 0 0 -0.3671 -3.5089 0.6993 N 0 0 0 0 0 0 0.0484 -4.4520 -0.1435 C 0 0 0 0 0 0 1.2380 -4.6618 -0.3770 O 0 0 0 0 0 0 -1.0318 -5.2969 -0.7539 C 0 0 0 0 0 0 -2.3014 -4.7506 -1.0585 C 0 0 0 0 0 0 -3.2995 -5.5538 -1.6453 C 0 0 0 0 0 0 -3.0346 -6.9046 -1.9407 C 0 0 0 0 0 0 -1.7690 -7.4513 -1.6557 C 0 0 0 0 0 0 -0.7707 -6.6485 -1.0692 C 0 0 0 0 0 0 1.7629 5.9114 1.0480 H 0 0 0 0 0 0 0.4262 4.7717 1.1414 H 0 0 0 0 0 0 0.8106 5.8240 2.5248 H 0 0 0 0 0 0 -0.4015 3.9678 3.2499 H 0 0 0 0 0 0 -1.1335 2.0742 4.6115 H 0 0 0 0 0 0 3.5304 2.2621 2.9339 H 0 0 0 0 0 0 4.8716 -0.6195 4.7107 H 0 0 0 0 0 0 4.6874 1.1288 4.7924 H 0 0 0 0 0 0 4.6374 0.2897 3.2252 H 0 0 0 0 0 0 -0.0957 0.1589 6.3862 H 0 0 0 0 0 0 1.1865 -0.9122 3.3140 H 0 0 0 0 0 0 3.1795 -1.8492 1.1063 H 0 0 0 0 0 0 5.0173 -0.3329 0.5524 H 0 0 0 0 0 0 4.5642 1.9698 -0.2619 H 0 0 0 0 0 0 2.2081 2.7530 -0.5232 H 0 0 0 0 0 0 -1.3483 -3.4495 0.9232 H 0 0 0 0 0 0 -2.5175 -3.7113 -0.8545 H 0 0 0 0 0 0 -4.2676 -5.1315 -1.8730 H 0 0 0 0 0 0 -3.7999 -7.5198 -2.3915 H 0 0 0 0 0 0 -1.5614 -8.4857 -1.8884 H 0 0 0 0 0 0 0.2017 -7.0710 -0.8571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 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 30 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 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 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 37 38 1 0 0 0 37 58 1 0 0 0 38 59 1 0 0 0 M END > ZINC04470087 > 16_S_30_14_18_17 > 19.0431 > 0.000116965 > 1 > 16_S_30_14_18_17 $$$$ ZINC04470125 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.1396 -1.1794 -1.7703 C 0 0 0 0 0 0 0.2222 0.0129 -2.5393 N 0 0 0 0 0 0 -0.7707 1.0061 -2.7276 C 0 0 0 0 0 0 -0.4747 2.0998 -3.4632 C 0 0 0 0 0 0 0.8464 2.3073 -4.0544 C 0 0 0 0 0 0 1.1430 3.3125 -4.6954 O 0 0 0 0 0 0 1.7068 1.3018 -3.8065 N 0 0 0 0 0 0 2.6359 1.4011 -4.1791 H 0 0 0 0 0 0 1.4717 0.1759 -3.0814 C 0 0 0 0 0 0 2.3735 -0.6458 -2.9318 O 0 0 0 0 0 0 -1.6149 2.8993 -3.4922 N 0 0 0 0 0 0 -2.5158 2.2405 -2.7219 C 0 0 0 0 0 0 -2.0656 1.0791 -2.2344 N 0 0 0 0 0 0 -4.1129 2.9031 -2.3730 S 0 0 0 0 0 0 -4.8831 1.5110 -1.4767 C 0 0 0 0 0 0 -4.5727 1.4707 0.0216 C 0 0 0 0 0 0 -5.4894 1.5760 0.8347 O 0 0 0 0 0 0 -3.2886 1.3176 0.3752 N 0 0 0 0 0 0 -2.8611 1.1083 1.6467 N 0 0 0 0 0 0 -1.6056 1.1862 1.9314 C 0 0 0 0 0 0 -0.5376 1.7345 1.0686 C 0 0 0 0 0 0 -0.7082 2.9894 0.4415 C 0 0 0 0 0 0 0.3230 3.5565 -0.3296 C 0 0 0 0 0 0 1.5472 2.8684 -0.4894 C 0 0 0 0 0 0 1.7145 1.6187 0.1360 C 0 0 0 0 0 0 0.6885 1.0394 0.9247 C 0 0 0 0 0 0 0.8214 -0.1829 1.5547 O 0 0 0 0 0 0 2.0387 -0.8998 1.4004 C 0 0 0 0 0 0 2.6027 3.3310 -1.2421 O 0 0 0 0 0 0 2.5913 4.6920 -1.6490 C 0 0 0 0 0 0 -1.8027 4.1699 -4.1798 C 0 0 0 0 0 0 -1.3766 5.3562 -3.3067 C 0 0 0 0 0 0 -1.5449 6.6774 -4.0267 C 0 0 0 0 0 0 -0.5424 7.1295 -4.9101 C 0 0 0 0 0 0 -0.6973 8.3556 -5.5854 C 0 0 0 0 0 0 -1.8544 9.1319 -5.3802 C 0 0 0 0 0 0 -2.8577 8.6810 -4.5006 C 0 0 0 0 0 0 -2.7044 7.4548 -3.8248 C 0 0 0 0 0 0 0.7215 -1.7718 -1.4595 H 0 0 0 0 0 0 -0.6825 -0.9032 -0.8657 H 0 0 0 0 0 0 -0.7881 -1.8212 -2.3667 H 0 0 0 0 0 0 -4.6222 0.5582 -1.9372 H 0 0 0 0 0 0 -5.9630 1.6102 -1.5882 H 0 0 0 0 0 0 -2.5885 1.2463 -0.3569 H 0 0 0 0 0 0 -1.2933 0.8248 2.9118 H 0 0 0 0 0 0 -1.6333 3.5337 0.5722 H 0 0 0 0 0 0 0.1526 4.5202 -0.7840 H 0 0 0 0 0 0 2.6603 1.1193 -0.0083 H 0 0 0 0 0 0 2.8823 -0.3453 1.8135 H 0 0 0 0 0 0 2.2385 -1.1344 0.3540 H 0 0 0 0 0 0 1.9701 -1.8441 1.9403 H 0 0 0 0 0 0 3.5557 4.9423 -2.0907 H 0 0 0 0 0 0 1.8304 4.8738 -2.4064 H 0 0 0 0 0 0 2.4305 5.3649 -0.8055 H 0 0 0 0 0 0 -1.2397 4.1581 -5.1130 H 0 0 0 0 0 0 -2.8489 4.2718 -4.4705 H 0 0 0 0 0 0 -1.9519 5.3716 -2.3798 H 0 0 0 0 0 0 -0.3314 5.2511 -3.0214 H 0 0 0 0 0 0 0.3460 6.5358 -5.0760 H 0 0 0 0 0 0 0.0711 8.7000 -6.2623 H 0 0 0 0 0 0 -1.9733 10.0723 -5.8988 H 0 0 0 0 0 0 -3.7463 9.2757 -4.3449 H 0 0 0 0 0 0 -3.4812 7.1155 -3.1541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 31 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 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 25 2 0 0 0 24 29 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 49 1 0 0 0 28 50 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 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC04470125 > -30.5393 > 7.25193e-05 > 1 $$$$ ZINC04517524 3D Structure written by MMmdl. 72 77 0 0 1 0 999 V2000 1.1464 -0.4894 -1.7750 C 0 0 0 0 0 0 1.4711 -1.5816 -0.9281 O 0 0 0 0 0 0 2.7037 -2.1744 -1.0869 C 0 0 0 0 0 0 3.1254 -3.0559 -0.0752 C 0 0 0 0 0 0 4.3856 -3.6803 -0.1384 C 0 0 0 0 0 0 5.2488 -3.4695 -1.2414 C 0 0 0 0 0 0 4.8176 -2.5815 -2.2557 C 0 0 0 0 0 0 3.5633 -1.9441 -2.1866 C 0 0 0 0 0 0 6.6633 -4.1018 -1.3252 C 0 0 0 0 0 0 6.8509 -5.3753 -0.4673 C 0 0 0 0 0 0 5.8571 -6.3843 -0.4153 C 0 0 0 0 0 0 6.0530 -7.5594 0.3358 C 0 0 0 0 0 0 7.2599 -7.7578 1.0301 C 0 0 0 0 0 0 8.2732 -6.7849 0.9595 C 0 0 0 0 0 0 8.0726 -5.6105 0.2083 C 0 0 0 0 0 0 6.9673 -4.5415 -2.7715 C 0 0 0 0 0 0 6.0110 -5.2472 -3.5398 C 0 0 0 0 0 0 6.2989 -5.6638 -4.8540 C 0 0 0 0 0 0 7.5624 -5.3909 -5.4315 C 0 0 0 0 0 0 8.5195 -4.7000 -4.6649 C 0 0 0 0 0 0 8.2305 -4.2831 -3.3513 C 0 0 0 0 0 0 7.9304 -5.7592 -6.7069 O 0 0 0 0 0 0 6.9862 -6.4659 -7.4975 C 0 0 0 0 0 0 7.6259 -3.0967 -0.9621 O 0 0 0 0 0 0 7.5257 -2.4838 0.3260 C 0 0 0 0 0 0 7.3466 -0.9644 0.1634 C 0 0 2 0 0 0 8.0149 -0.6048 -0.6208 H 0 0 0 0 0 0 7.5880 -0.1139 1.4202 C 0 0 1 0 0 0 8.6451 0.1374 1.5173 H 0 0 0 0 0 0 6.7466 1.1244 1.1500 C 0 0 0 0 0 0 5.6612 0.6278 0.1855 C 0 0 1 0 0 0 5.4736 1.2920 -0.6601 H 0 0 0 0 0 0 6.0207 -0.6480 -0.2323 O 0 0 0 0 0 0 4.3604 0.4953 0.8944 N 0 0 0 0 0 0 3.9766 -0.4592 1.8133 C 0 0 0 0 0 0 2.7522 -0.3498 2.2633 N 0 0 0 0 0 0 2.2524 0.7431 1.5677 C 0 0 0 0 0 0 3.2513 1.2899 0.7196 C 0 0 0 0 0 0 3.1107 2.3745 -0.0970 N 0 0 0 0 0 0 1.8776 2.8860 -0.0196 C 0 0 0 0 0 0 0.8437 2.4686 0.7199 N 0 0 0 0 0 0 0.9990 1.3980 1.5270 C 0 0 0 0 0 0 -0.0483 1.0009 2.2535 N 0 0 0 0 0 0 7.1848 -0.7639 2.6163 O 0 0 0 0 0 0 0.2215 -0.0283 -1.4287 H 0 0 0 0 0 0 1.9210 0.2782 -1.7573 H 0 0 0 0 0 0 0.9903 -0.8192 -2.8025 H 0 0 0 0 0 0 2.4851 -3.2225 0.7787 H 0 0 0 0 0 0 4.6869 -4.3069 0.6868 H 0 0 0 0 0 0 5.4678 -2.3653 -3.0904 H 0 0 0 0 0 0 3.2884 -1.2724 -2.9844 H 0 0 0 0 0 0 4.9286 -6.2585 -0.9517 H 0 0 0 0 0 0 5.2783 -8.3116 0.3730 H 0 0 0 0 0 0 7.4137 -8.6606 1.6034 H 0 0 0 0 0 0 9.2102 -6.9428 1.4734 H 0 0 0 0 0 0 8.8758 -4.8925 0.1428 H 0 0 0 0 0 0 5.0394 -5.4659 -3.1232 H 0 0 0 0 0 0 5.5311 -6.1926 -5.3969 H 0 0 0 0 0 0 9.4897 -4.4903 -5.0904 H 0 0 0 0 0 0 8.9927 -3.7641 -2.7899 H 0 0 0 0 0 0 6.7125 -7.4161 -7.0369 H 0 0 0 0 0 0 6.0864 -5.8733 -7.6682 H 0 0 0 0 0 0 7.4250 -6.6860 -8.4706 H 0 0 0 0 0 0 8.4668 -2.6704 0.8430 H 0 0 0 0 0 0 6.7467 -2.9114 0.9566 H 0 0 0 0 0 0 7.3397 1.8707 0.6207 H 0 0 0 0 0 0 6.3225 1.5940 2.0385 H 0 0 0 0 0 0 4.6393 -1.2569 2.1220 H 0 0 0 0 0 0 1.6873 3.7512 -0.6395 H 0 0 0 0 0 0 0.0642 0.1763 2.8250 H 0 0 0 0 0 0 -0.9245 1.4895 2.1812 H 0 0 0 0 0 0 7.3572 -0.1954 3.3530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 49 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 50 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 53 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 55 1 0 0 0 15 56 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 58 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 59 1 0 0 0 21 60 1 0 0 0 22 23 1 0 0 0 23 61 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 64 1 0 0 0 25 65 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 28 44 1 0 0 0 30 31 1 0 0 0 30 66 1 0 0 0 30 67 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 34 38 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 40 69 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 70 1 0 0 0 43 71 1 0 0 0 44 72 1 0 0 0 M END > ZINC04517524 > 26_R_33_28_25_27 > 28_R_44_26_30_29 > 31_R_33_34_30_32 > 48.5027 > 6.91566e-05 > 1 > 26_R_33_28_25_27 > 28_R_44_26_30_29 > 31_R_33_34_30_32 $$$$ ZINC04520843 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 -5.9866 2.0835 -1.7896 C 0 0 0 0 0 0 -4.7249 2.9305 -1.8747 C 0 0 0 0 0 0 -4.7407 4.0642 -2.7169 C 0 0 0 0 0 0 -3.6033 4.8817 -2.8431 C 0 0 0 0 0 0 -2.4367 4.5748 -2.1226 C 0 0 0 0 0 0 -2.4101 3.4488 -1.2792 C 0 0 0 0 0 0 -3.5431 2.6101 -1.1475 C 0 0 0 0 0 0 -3.4656 1.4263 -0.2194 C 0 0 0 0 0 0 -4.3897 1.1137 0.5294 O 0 0 0 0 0 0 -2.3347 0.7223 -0.3000 N 0 0 0 0 0 0 -2.0369 -0.5056 0.4240 C 0 0 2 0 0 0 -2.9668 -1.0766 0.4742 H 0 0 0 0 0 0 -1.5987 -0.2261 1.8867 C 0 0 0 0 0 0 -0.4820 0.8255 2.1125 C 0 0 0 0 0 0 -0.4302 1.2320 3.5937 C 0 0 0 0 0 0 0.9083 0.3521 1.6544 C 0 0 0 0 0 0 -1.0897 -1.3795 -0.4061 C 0 0 0 0 0 0 -0.5074 -0.8889 -1.3751 O 0 0 0 0 0 0 -0.9698 -2.6592 -0.0159 N 0 0 0 0 0 0 -0.1618 -3.6879 -0.5717 C 0 0 0 0 0 0 1.0145 -3.4404 -1.3171 C 0 0 0 0 0 0 1.7806 -4.5104 -1.8185 C 0 0 0 0 0 0 1.3875 -5.8500 -1.5826 C 0 0 0 0 0 0 0.2183 -6.0929 -0.8333 C 0 0 0 0 0 0 -0.5429 -5.0214 -0.3222 C 0 0 0 0 0 0 -0.1472 -7.3664 -0.6261 N 0 0 0 0 0 0 -1.6786 -8.0639 -0.9644 S 0 0 0 0 0 0 -1.4455 -9.5145 -0.9580 O 0 0 0 0 0 0 -2.6298 -7.4264 -0.0416 O 0 0 0 0 0 0 -2.0004 -7.5189 -2.6409 C 0 0 0 0 0 0 -2.7401 -6.3406 -2.8649 C 0 0 0 0 0 0 -2.9637 -5.8991 -4.1853 C 0 0 0 0 0 0 -2.4486 -6.6352 -5.2711 C 0 0 0 0 0 0 -1.7093 -7.8129 -5.0417 C 0 0 0 0 0 0 -1.4817 -8.2572 -3.7229 C 0 0 0 0 0 0 -2.6628 -6.2097 -6.5368 F 0 0 0 0 0 0 2.0718 -6.9545 -2.0491 O 0 0 0 0 0 0 3.2455 -6.7379 -2.8191 C 0 0 0 0 0 0 -6.4479 2.1890 -0.8071 H 0 0 0 0 0 0 -6.7216 2.3827 -2.5369 H 0 0 0 0 0 0 -5.7604 1.0296 -1.9536 H 0 0 0 0 0 0 -5.6317 4.3158 -3.2741 H 0 0 0 0 0 0 -3.6287 5.7470 -3.4896 H 0 0 0 0 0 0 -1.5645 5.2062 -2.2118 H 0 0 0 0 0 0 -1.5096 3.2392 -0.7196 H 0 0 0 0 0 0 -1.6633 0.9711 -1.0139 H 0 0 0 0 0 0 -2.4894 0.1100 2.4205 H 0 0 0 0 0 0 -1.3191 -1.1606 2.3747 H 0 0 0 0 0 0 -0.7303 1.7283 1.5529 H 0 0 0 0 0 0 -0.1842 0.3835 4.2332 H 0 0 0 0 0 0 0.3193 2.0053 3.7661 H 0 0 0 0 0 0 -1.3879 1.6332 3.9279 H 0 0 0 0 0 0 0.9635 0.2370 0.5729 H 0 0 0 0 0 0 1.6772 1.0763 1.9257 H 0 0 0 0 0 0 1.1793 -0.6008 2.1101 H 0 0 0 0 0 0 -1.5719 -2.9349 0.7445 H 0 0 0 0 0 0 1.3553 -2.4335 -1.5097 H 0 0 0 0 0 0 2.6682 -4.2719 -2.3834 H 0 0 0 0 0 0 -1.4270 -5.2299 0.2629 H 0 0 0 0 0 0 0.5957 -8.0027 -0.8754 H 0 0 0 0 0 0 -3.1270 -5.7829 -2.0245 H 0 0 0 0 0 0 -3.5280 -4.9967 -4.3701 H 0 0 0 0 0 0 -1.3184 -8.3710 -5.8798 H 0 0 0 0 0 0 -0.9140 -9.1569 -3.5340 H 0 0 0 0 0 0 3.0272 -6.1809 -3.7313 H 0 0 0 0 0 0 4.0072 -6.2083 -2.2451 H 0 0 0 0 0 0 3.6656 -7.6996 -3.1137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 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 46 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 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 49 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 53 1 0 0 0 16 54 1 0 0 0 16 55 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 37 38 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC04520843 > 11_R_10_17_13_12 > -23.9975 > 5.89931e-05 > 1 > 11_R_10_17_13_12 $$$$ ZINC04521996 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 3.1245 4.6134 0.3723 C 0 0 0 0 0 0 1.6356 4.5826 0.7578 C 0 0 0 0 0 0 1.0261 5.9881 0.6398 C 0 0 0 0 0 0 0.8297 3.5670 -0.0789 C 0 0 0 0 0 0 1.2035 2.1000 0.1765 C 0 0 0 0 0 0 0.3282 1.2812 -0.5838 O 0 0 0 0 0 0 0.4673 -0.0895 -0.5074 C 0 0 0 0 0 0 1.4460 -0.7368 0.2853 C 0 0 0 0 0 0 1.5317 -2.1405 0.3159 C 0 0 0 0 0 0 0.6416 -2.9294 -0.4437 C 0 0 0 0 0 0 -0.3322 -2.2828 -1.2326 C 0 0 0 0 0 0 -0.4291 -0.8690 -1.2724 C 0 0 0 0 0 0 -1.3625 -0.1876 -2.0269 O 0 0 0 0 0 0 -2.2873 -0.9360 -2.8009 C 0 0 0 0 0 0 0.6908 -4.4029 -0.4496 C 0 0 0 0 0 0 1.5668 -5.1802 0.2188 C 0 0 0 0 0 0 1.4893 -6.6277 0.1165 C 0 0 0 0 0 0 0.6536 -7.2417 -0.5448 O 0 0 0 0 0 0 2.4687 -7.2158 0.8247 N 0 0 0 0 0 0 2.7348 -8.6016 0.9903 C 0 0 0 0 0 0 4.0587 -8.9763 1.3110 C 0 0 0 0 0 0 4.3890 -10.3323 1.5049 C 0 0 0 0 0 0 3.3901 -11.3171 1.3888 C 0 0 0 0 0 0 2.0632 -10.9570 1.0909 C 0 0 0 0 0 0 1.7341 -9.6011 0.8944 C 0 0 0 0 0 0 3.8015 -13.0462 1.6194 S 0 0 0 0 0 0 5.2058 -13.1831 2.0374 O 0 0 0 0 0 0 2.7236 -13.6862 2.3894 O 0 0 0 0 0 0 3.6852 -13.7386 0.0457 N 0 0 0 0 0 0 4.1085 -13.2496 -1.1619 C 0 0 0 0 0 0 4.7592 -12.0965 -1.2106 N 0 0 0 0 0 0 5.1483 -11.6608 -2.4179 C 0 0 0 0 0 0 4.8764 -12.3858 -3.5818 C 0 0 0 0 0 0 4.1803 -13.5863 -3.4116 C 0 0 0 0 0 0 3.7960 -14.0129 -2.1981 N 0 0 0 0 0 0 3.2574 4.8645 -0.6807 H 0 0 0 0 0 0 3.6661 5.3563 0.9590 H 0 0 0 0 0 0 3.6092 3.6537 0.5497 H 0 0 0 0 0 0 1.5656 4.2874 1.8060 H 0 0 0 0 0 0 -0.0159 5.9957 0.9618 H 0 0 0 0 0 0 1.5628 6.7058 1.2613 H 0 0 0 0 0 0 1.0575 6.3506 -0.3883 H 0 0 0 0 0 0 0.9366 3.7888 -1.1416 H 0 0 0 0 0 0 -0.2316 3.6838 0.1447 H 0 0 0 0 0 0 1.1040 1.8727 1.2390 H 0 0 0 0 0 0 2.2357 1.9150 -0.1224 H 0 0 0 0 0 0 2.1473 -0.1762 0.8829 H 0 0 0 0 0 0 2.2915 -2.5909 0.9343 H 0 0 0 0 0 0 -1.0059 -2.8966 -1.8094 H 0 0 0 0 0 0 -2.9068 -1.5771 -2.1724 H 0 0 0 0 0 0 -2.9515 -0.2505 -3.3270 H 0 0 0 0 0 0 -1.7797 -1.5433 -3.5514 H 0 0 0 0 0 0 -0.0623 -4.8886 -1.0573 H 0 0 0 0 0 0 2.3293 -4.7307 0.8339 H 0 0 0 0 0 0 3.1352 -6.5898 1.2444 H 0 0 0 0 0 0 4.8373 -8.2327 1.3982 H 0 0 0 0 0 0 5.4033 -10.6281 1.7306 H 0 0 0 0 0 0 1.3064 -11.7242 1.0171 H 0 0 0 0 0 0 0.7064 -9.3483 0.6773 H 0 0 0 0 0 0 3.2170 -14.6233 -0.0121 H 0 0 0 0 0 0 5.6800 -10.7215 -2.4541 H 0 0 0 0 0 0 5.1861 -12.0386 -4.5562 H 0 0 0 0 0 0 3.9268 -14.2104 -4.2557 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 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 5 46 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 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 M END > ZINC04521996 > -118.23 > 9.29513e-05 > 1 $$$$ ZINC04521997 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 3.3995 4.4028 -0.8261 C 0 0 0 0 0 0 2.2420 4.5133 0.1810 C 0 0 0 0 0 0 1.7645 5.9700 0.2852 C 0 0 0 0 0 0 1.0654 3.5775 -0.1664 C 0 0 0 0 0 0 1.3890 2.0820 -0.0402 C 0 0 0 0 0 0 0.2011 1.3487 -0.2969 O 0 0 0 0 0 0 0.2442 -0.0289 -0.2329 C 0 0 0 0 0 0 1.4151 -0.7649 0.0716 C 0 0 0 0 0 0 1.3874 -2.1704 0.1198 C 0 0 0 0 0 0 0.1901 -2.8727 -0.1349 C 0 0 0 0 0 0 -0.9748 -2.1378 -0.4378 C 0 0 0 0 0 0 -0.9605 -0.7212 -0.4895 C 0 0 0 0 0 0 -2.0712 0.0445 -0.7809 O 0 0 0 0 0 0 -3.3014 -0.6146 -1.0392 C 0 0 0 0 0 0 0.1069 -4.3443 -0.0974 C 0 0 0 0 0 0 1.1136 -5.1993 0.1745 C 0 0 0 0 0 0 0.8785 -6.6337 0.1735 C 0 0 0 0 0 0 -0.2037 -7.1650 -0.0673 O 0 0 0 0 0 0 2.0014 -7.3046 0.4847 N 0 0 0 0 0 0 2.2206 -8.7061 0.5921 C 0 0 0 0 0 0 3.3970 -9.1213 1.2562 C 0 0 0 0 0 0 3.6982 -10.4911 1.3904 C 0 0 0 0 0 0 2.8243 -11.4530 0.8509 C 0 0 0 0 0 0 1.6531 -11.0565 0.1809 C 0 0 0 0 0 0 1.3526 -9.6863 0.0465 C 0 0 0 0 0 0 3.2004 -13.1987 1.0066 S 0 0 0 0 0 0 4.4039 -13.3887 1.8299 O 0 0 0 0 0 0 1.9606 -13.9334 1.2966 O 0 0 0 0 0 0 3.6320 -13.7007 -0.5796 N 0 0 0 0 0 0 4.6480 -13.1339 -1.3285 C 0 0 0 0 0 0 5.1558 -11.9080 -1.1807 N 0 0 0 0 0 0 6.1624 -11.6299 -2.1079 C 0 0 0 0 0 0 6.4002 -12.6633 -2.9779 C 0 0 0 0 0 0 5.3674 -14.0301 -2.6589 S 0 0 0 0 0 0 4.2062 5.0918 -0.5735 H 0 0 0 0 0 0 3.8298 3.4017 -0.8411 H 0 0 0 0 0 0 3.0694 4.6389 -1.8385 H 0 0 0 0 0 0 2.6222 4.2273 1.1631 H 0 0 0 0 0 0 0.9801 6.0765 1.0355 H 0 0 0 0 0 0 2.5802 6.6344 0.5723 H 0 0 0 0 0 0 1.3644 6.3267 -0.6647 H 0 0 0 0 0 0 0.7054 3.7869 -1.1746 H 0 0 0 0 0 0 0.2291 3.7944 0.4997 H 0 0 0 0 0 0 1.7549 1.8663 0.9648 H 0 0 0 0 0 0 2.1599 1.7998 -0.7579 H 0 0 0 0 0 0 2.3530 -0.2724 0.2732 H 0 0 0 0 0 0 2.3023 -2.6901 0.3554 H 0 0 0 0 0 0 -1.8836 -2.6861 -0.6303 H 0 0 0 0 0 0 -4.0698 0.1297 -1.2472 H 0 0 0 0 0 0 -3.2295 -1.2658 -1.9113 H 0 0 0 0 0 0 -3.6312 -1.1960 -0.1773 H 0 0 0 0 0 0 -0.8701 -4.7580 -0.3129 H 0 0 0 0 0 0 2.0992 -4.8220 0.3934 H 0 0 0 0 0 0 2.7912 -6.7263 0.7162 H 0 0 0 0 0 0 4.0805 -8.3962 1.6732 H 0 0 0 0 0 0 4.5982 -10.8129 1.8940 H 0 0 0 0 0 0 0.9942 -11.8083 -0.2283 H 0 0 0 0 0 0 0.4531 -9.4163 -0.4860 H 0 0 0 0 0 0 3.3964 -14.6550 -0.7882 H 0 0 0 0 0 0 6.6546 -10.6682 -2.0772 H 0 0 0 0 0 0 7.1178 -12.7035 -3.7833 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 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 5 45 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 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 M END > ZINC04521997 > -20.5725 > 5.67699e-05 > 1 $$$$ ZINC04522004 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.0958 2.5662 1.5927 C 0 0 0 0 0 0 -1.8170 1.9452 0.3837 C 0 0 0 0 0 0 -3.1080 2.7172 0.0744 C 0 0 0 0 0 0 -0.9179 1.8669 -0.8708 C 0 0 0 0 0 0 0.2762 1.0454 -0.6655 N 0 0 0 0 0 0 0.2726 -0.3648 -0.6518 C 0 0 0 0 0 0 -0.8054 -1.2525 -0.8325 C 0 0 0 0 0 0 -0.5357 -2.6387 -0.7699 C 0 0 0 0 0 0 0.7793 -3.1115 -0.5340 C 0 0 0 0 0 0 1.8493 -2.2049 -0.3569 C 0 0 0 0 0 0 1.5625 -0.8296 -0.4220 C 0 0 0 0 0 0 2.4286 0.3272 -0.2866 C 0 0 0 0 0 0 3.7006 0.3040 -0.0623 N 0 0 0 0 0 0 4.3723 1.4832 0.0238 N 0 0 0 0 0 0 5.6736 1.6041 0.3120 C 0 0 0 0 0 0 6.4257 0.6459 0.4852 O 0 0 0 0 0 0 6.1964 3.0113 0.3439 C 0 0 0 0 0 0 5.3810 4.0935 0.7595 C 0 0 0 0 0 0 5.9024 5.4028 0.8116 C 0 0 0 0 0 0 7.2461 5.6411 0.4613 C 0 0 0 0 0 0 8.0599 4.5662 0.0566 C 0 0 0 0 0 0 7.5425 3.2589 -0.0038 C 0 0 0 0 0 0 9.7816 4.8613 -0.3444 S 0 0 0 0 0 0 10.2939 3.7730 -1.1898 O 0 0 0 0 0 0 9.9606 6.2728 -0.7138 O 0 0 0 0 0 0 10.5692 4.7004 1.1736 N 0 0 0 0 0 0 10.3775 3.7456 2.0960 C 0 0 0 0 0 0 10.3347 2.3798 1.7461 C 0 0 0 0 0 0 10.1079 1.4055 2.7346 C 0 0 0 0 0 0 9.9369 1.7945 4.0758 C 0 0 0 0 0 0 9.9940 3.1567 4.4297 C 0 0 0 0 0 0 10.2158 4.1469 3.4398 C 0 0 0 0 0 0 10.2735 5.5023 3.6988 O 0 0 0 0 0 0 10.1271 5.9335 5.0437 C 0 0 0 0 0 0 1.5277 1.5065 -0.4572 C 0 0 0 0 0 0 1.8859 2.6884 -0.4029 O 0 0 0 0 0 0 -0.7260 3.5664 1.3629 H 0 0 0 0 0 0 -1.7633 2.6483 2.4511 H 0 0 0 0 0 0 -0.2441 1.9636 1.9078 H 0 0 0 0 0 0 -2.1076 0.9312 0.6617 H 0 0 0 0 0 0 -3.6571 2.2574 -0.7480 H 0 0 0 0 0 0 -3.7732 2.7373 0.9383 H 0 0 0 0 0 0 -2.8965 3.7503 -0.2045 H 0 0 0 0 0 0 -0.6254 2.8725 -1.1801 H 0 0 0 0 0 0 -1.4782 1.4535 -1.7101 H 0 0 0 0 0 0 -1.8085 -0.8936 -1.0129 H 0 0 0 0 0 0 -1.3417 -3.3465 -0.9040 H 0 0 0 0 0 0 0.9666 -4.1752 -0.4901 H 0 0 0 0 0 0 2.8571 -2.5532 -0.1780 H 0 0 0 0 0 0 3.8076 2.3130 -0.1367 H 0 0 0 0 0 0 4.3521 3.9321 1.0509 H 0 0 0 0 0 0 5.2742 6.2234 1.1279 H 0 0 0 0 0 0 7.6605 6.6380 0.5047 H 0 0 0 0 0 0 8.1881 2.4467 -0.3084 H 0 0 0 0 0 0 10.7244 5.5993 1.6036 H 0 0 0 0 0 0 10.4744 2.0704 0.7202 H 0 0 0 0 0 0 10.0651 0.3611 2.4604 H 0 0 0 0 0 0 9.7628 1.0452 4.8346 H 0 0 0 0 0 0 9.8600 3.4153 5.4684 H 0 0 0 0 0 0 10.9102 5.5222 5.6821 H 0 0 0 0 0 0 10.2068 7.0198 5.0840 H 0 0 0 0 0 0 9.1507 5.6600 5.4459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 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 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 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 54 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 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 M END > ZINC04522004 > 35.013 > 9.76222e-05 > 1 $$$$ ZINC04522029 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 5.4643 7.8733 1.9362 C 0 0 0 0 0 0 5.7421 7.2914 0.5353 C 0 0 0 0 0 0 6.8233 8.1199 -0.1815 C 0 0 0 0 0 0 6.0729 5.7719 0.5480 C 0 0 2 0 0 0 6.3348 5.4731 -0.4695 H 0 0 0 0 0 0 4.9013 4.8699 0.9633 C 0 0 0 0 0 0 4.8469 4.4473 2.1199 O 0 0 0 0 0 0 4.0008 4.5896 0.0059 N 0 0 0 0 0 0 2.8279 3.7929 0.0904 C 0 0 0 0 0 0 2.3172 3.2600 -1.1144 C 0 0 0 0 0 0 1.1499 2.4707 -1.1075 C 0 0 0 0 0 0 0.4836 2.2211 0.1063 C 0 0 0 0 0 0 0.9689 2.7619 1.3114 C 0 0 0 0 0 0 2.1372 3.5493 1.3041 C 0 0 0 0 0 0 -0.9861 1.1956 0.1059 S 0 0 0 0 0 0 -1.7591 1.4632 -1.1148 O 0 0 0 0 0 0 -1.6135 1.2112 1.4352 O 0 0 0 0 0 0 -0.3700 -0.3992 -0.1151 N 0 0 0 0 0 0 0.6358 -1.0252 0.5210 C 0 0 0 0 0 0 1.3318 -2.0526 -0.1475 C 0 0 0 0 0 0 2.3972 -2.7235 0.4840 C 0 0 0 0 0 0 2.7798 -2.3793 1.8037 C 0 0 0 0 0 0 2.0714 -1.3613 2.4702 C 0 0 0 0 0 0 1.0063 -0.6907 1.8405 C 0 0 0 0 0 0 3.8080 -2.9793 2.4960 O 0 0 0 0 0 0 4.5334 -4.0176 1.8540 C 0 0 0 0 0 0 7.2049 5.4834 1.4190 N 0 0 0 0 0 0 8.4753 5.3195 1.0390 C 0 0 0 0 0 0 8.8473 5.4650 -0.1235 O 0 0 0 0 0 0 9.4219 4.9432 2.1412 C 0 0 0 0 0 0 9.0451 3.9622 3.0900 C 0 0 0 0 0 0 9.9297 3.5836 4.1189 C 0 0 0 0 0 0 11.2019 4.1789 4.2057 C 0 0 0 0 0 0 11.5869 5.1507 3.2626 C 0 0 0 0 0 0 10.7059 5.5332 2.2321 C 0 0 0 0 0 0 11.1052 6.4869 1.3565 F 0 0 0 0 0 0 6.3476 7.8262 2.5739 H 0 0 0 0 0 0 5.1655 8.9200 1.8724 H 0 0 0 0 0 0 4.6604 7.3396 2.4444 H 0 0 0 0 0 0 4.8266 7.4156 -0.0457 H 0 0 0 0 0 0 7.0277 7.7300 -1.1793 H 0 0 0 0 0 0 6.5156 9.1599 -0.2928 H 0 0 0 0 0 0 7.7651 8.1162 0.3684 H 0 0 0 0 0 0 4.2273 4.9446 -0.9097 H 0 0 0 0 0 0 2.8193 3.4417 -2.0538 H 0 0 0 0 0 0 0.7582 2.0533 -2.0237 H 0 0 0 0 0 0 0.4428 2.5714 2.2356 H 0 0 0 0 0 0 2.4811 3.9608 2.2417 H 0 0 0 0 0 0 -0.7071 -0.8275 -0.9608 H 0 0 0 0 0 0 1.0619 -2.3336 -1.1548 H 0 0 0 0 0 0 2.9053 -3.4997 -0.0666 H 0 0 0 0 0 0 2.3462 -1.0959 3.4805 H 0 0 0 0 0 0 0.4742 0.0700 2.3917 H 0 0 0 0 0 0 5.3048 -4.3877 2.5292 H 0 0 0 0 0 0 3.8862 -4.8585 1.6009 H 0 0 0 0 0 0 5.0302 -3.6581 0.9519 H 0 0 0 0 0 0 6.9598 5.2895 2.3791 H 0 0 0 0 0 0 8.0776 3.4838 3.0261 H 0 0 0 0 0 0 9.6340 2.8324 4.8378 H 0 0 0 0 0 0 11.8836 3.8900 4.9925 H 0 0 0 0 0 0 12.5619 5.6111 3.3252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 48 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 49 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 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 M END > ZINC04522029 > 4_R_27_6_2_5 > -19.2571 > 8.67254e-05 > 1 > 4_R_27_6_2_5 $$$$ ZINC04522031 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 -0.7314 -0.5967 1.5679 C 0 0 0 0 0 0 -0.9030 0.9049 1.8721 C 0 0 0 0 0 0 -0.4327 1.7555 0.6783 C 0 0 0 0 0 0 -0.2633 1.3389 3.2229 C 0 0 2 0 0 0 -0.4735 2.4013 3.3662 H 0 0 0 0 0 0 1.2603 1.1767 3.3506 C 0 0 0 0 0 0 1.7123 0.1833 3.9236 O 0 0 0 0 0 0 2.0093 2.1685 2.8396 N 0 0 0 0 0 0 3.4236 2.2942 2.7960 C 0 0 0 0 0 0 4.3091 1.1909 2.8871 C 0 0 0 0 0 0 5.7023 1.3905 2.8171 C 0 0 0 0 0 0 6.2142 2.6909 2.6519 C 0 0 0 0 0 0 5.3452 3.7918 2.5438 C 0 0 0 0 0 0 3.9521 3.5915 2.6113 C 0 0 0 0 0 0 7.9849 2.9609 2.5702 S 0 0 0 0 0 0 8.6968 1.6746 2.5519 O 0 0 0 0 0 0 8.2637 3.9945 1.5625 O 0 0 0 0 0 0 8.3968 3.7019 4.0661 N 0 0 0 0 0 0 8.1253 3.1415 5.3017 C 0 0 0 0 0 0 7.0968 2.3460 5.6013 N 0 0 0 0 0 0 7.0886 1.9612 6.9435 C 0 0 0 0 0 0 8.1224 2.4985 7.6677 C 0 0 0 0 0 0 9.1492 3.5059 6.6835 S 0 0 0 0 0 0 -0.8798 0.6257 4.3311 N 0 0 0 0 0 0 -1.9994 0.9742 4.9673 C 0 0 0 0 0 0 -2.6967 1.9247 4.6173 O 0 0 0 0 0 0 -2.3981 0.0850 6.1094 C 0 0 0 0 0 0 -1.4287 -0.5613 6.9091 C 0 0 0 0 0 0 -1.8203 -1.3829 7.9845 C 0 0 0 0 0 0 -3.1896 -1.5721 8.2939 C 0 0 0 0 0 0 -4.1512 -0.9076 7.4973 C 0 0 0 0 0 0 -3.7617 -0.0860 6.4222 C 0 0 0 0 0 0 -3.6566 -2.4619 9.4602 C 0 0 0 0 0 0 -4.5526 -3.5932 8.9184 C 0 0 0 0 0 0 -2.4854 -3.1168 10.2244 C 0 0 0 0 0 0 -4.4569 -1.6127 10.4672 C 0 0 0 0 0 0 -1.1491 -1.2169 2.3616 H 0 0 0 0 0 0 0.3185 -0.8690 1.4542 H 0 0 0 0 0 0 -1.2440 -0.8710 0.6455 H 0 0 0 0 0 0 -1.9760 1.0850 1.9614 H 0 0 0 0 0 0 -1.0007 1.5094 -0.2197 H 0 0 0 0 0 0 -0.5774 2.8195 0.8682 H 0 0 0 0 0 0 0.6204 1.5900 0.4489 H 0 0 0 0 0 0 1.4871 2.9485 2.4736 H 0 0 0 0 0 0 3.9451 0.1813 3.0067 H 0 0 0 0 0 0 6.3822 0.5549 2.8981 H 0 0 0 0 0 0 5.7582 4.7811 2.4103 H 0 0 0 0 0 0 3.2975 4.4469 2.5291 H 0 0 0 0 0 0 9.2326 4.2573 4.0145 H 0 0 0 0 0 0 6.3062 1.3045 7.2973 H 0 0 0 0 0 0 8.3410 2.3621 8.7159 H 0 0 0 0 0 0 -0.3470 -0.1605 4.6759 H 0 0 0 0 0 0 -0.3744 -0.4283 6.7129 H 0 0 0 0 0 0 -1.0411 -1.8554 8.5617 H 0 0 0 0 0 0 -5.2045 -1.0201 7.7062 H 0 0 0 0 0 0 -4.5151 0.4164 5.8313 H 0 0 0 0 0 0 -4.0181 -4.1997 8.1862 H 0 0 0 0 0 0 -4.8829 -4.2582 9.7169 H 0 0 0 0 0 0 -5.4491 -3.2106 8.4308 H 0 0 0 0 0 0 -1.8243 -2.3699 10.6657 H 0 0 0 0 0 0 -2.8463 -3.7423 11.0415 H 0 0 0 0 0 0 -1.8883 -3.7574 9.5743 H 0 0 0 0 0 0 -5.3504 -1.1775 10.0199 H 0 0 0 0 0 0 -4.7844 -2.2078 11.3202 H 0 0 0 0 0 0 -3.8533 -0.7903 10.8530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 48 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 49 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 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 24 25 1 0 0 0 24 52 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 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC04522031 > 4_R_24_6_2_5 > -48.5116 > 0.000108094 > 1 > 4_R_24_6_2_5 $$$$ ZINC04522051 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.8891 -10.3541 -7.3974 C 0 0 0 0 0 0 4.0522 -9.5691 -6.7804 C 0 0 0 0 0 0 3.9024 -8.0530 -6.9687 C 0 0 0 0 0 0 5.0693 -7.2657 -6.3503 C 0 0 0 0 0 0 4.9071 -5.8276 -6.5556 N 0 0 0 0 0 0 5.2730 -5.1508 -7.7372 C 0 0 0 0 0 0 5.8511 -5.6657 -8.9133 C 0 0 0 0 0 0 6.1215 -4.7610 -9.9653 C 0 0 0 0 0 0 5.8171 -3.3832 -9.8330 C 0 0 0 0 0 0 5.2348 -2.8852 -8.6451 C 0 0 0 0 0 0 4.9726 -3.7995 -7.6089 C 0 0 0 0 0 0 4.3865 -3.6025 -6.2955 C 0 0 0 0 0 0 3.9754 -2.4801 -5.8053 N 0 0 0 0 0 0 3.4324 -2.4693 -4.5587 N 0 0 0 0 0 0 3.0245 -1.3717 -3.9106 C 0 0 0 0 0 0 3.0499 -0.2426 -4.3987 O 0 0 0 0 0 0 2.4478 -1.6067 -2.5440 C 0 0 0 0 0 0 2.8942 -2.6749 -1.7260 C 0 0 0 0 0 0 2.3552 -2.8620 -0.4363 C 0 0 0 0 0 0 1.3740 -1.9776 0.0530 C 0 0 0 0 0 0 0.9384 -0.9091 -0.7536 C 0 0 0 0 0 0 1.4691 -0.7201 -2.0426 C 0 0 0 0 0 0 -0.2788 0.2483 -0.1316 S 0 0 0 0 0 0 -1.2296 0.5759 -1.2029 O 0 0 0 0 0 0 -0.7352 -0.1674 1.2030 O 0 0 0 0 0 0 0.6303 1.6934 0.1006 N 0 0 0 0 0 0 1.8218 1.8555 0.7014 C 0 0 0 0 0 0 2.2256 1.0397 1.7795 C 0 0 0 0 0 0 3.4823 1.2280 2.3861 C 0 0 0 0 0 0 4.3567 2.2422 1.9245 C 0 0 0 0 0 0 3.9424 3.0580 0.8540 C 0 0 0 0 0 0 2.6854 2.8722 0.2479 C 0 0 0 0 0 0 5.6017 2.4954 2.4559 O 0 0 0 0 0 0 6.0398 1.6972 3.5456 C 0 0 0 0 0 0 4.3756 -4.9592 -5.6700 C 0 0 0 0 0 0 3.9515 -5.2177 -4.5381 O 0 0 0 0 0 0 2.8159 -10.1763 -8.4708 H 0 0 0 0 0 0 3.0205 -11.4262 -7.2478 H 0 0 0 0 0 0 1.9377 -10.0717 -6.9453 H 0 0 0 0 0 0 4.9890 -9.9051 -7.2269 H 0 0 0 0 0 0 4.1173 -9.8017 -5.7164 H 0 0 0 0 0 0 2.9651 -7.7230 -6.5174 H 0 0 0 0 0 0 3.8281 -7.8254 -8.0331 H 0 0 0 0 0 0 6.0183 -7.5875 -6.7799 H 0 0 0 0 0 0 5.1358 -7.4792 -5.2817 H 0 0 0 0 0 0 6.0810 -6.7164 -9.0169 H 0 0 0 0 0 0 6.5648 -5.1243 -10.8818 H 0 0 0 0 0 0 6.0306 -2.7064 -10.6485 H 0 0 0 0 0 0 4.9958 -1.8368 -8.5331 H 0 0 0 0 0 0 3.3590 -3.3802 -4.1136 H 0 0 0 0 0 0 3.6581 -3.3574 -2.0729 H 0 0 0 0 0 0 2.6989 -3.6806 0.1802 H 0 0 0 0 0 0 0.9575 -2.1074 1.0416 H 0 0 0 0 0 0 1.1232 0.1123 -2.6397 H 0 0 0 0 0 0 0.3519 2.4184 -0.5396 H 0 0 0 0 0 0 1.5736 0.2689 2.1628 H 0 0 0 0 0 0 3.7483 0.5818 3.2079 H 0 0 0 0 0 0 4.5995 3.8361 0.4944 H 0 0 0 0 0 0 2.4005 3.5136 -0.5732 H 0 0 0 0 0 0 5.3791 1.8018 4.4073 H 0 0 0 0 0 0 6.1079 0.6448 3.2669 H 0 0 0 0 0 0 7.0342 2.0216 3.8521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 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 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 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 54 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 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 M END > ZINC04522051 > 38.6592 > 7.48901e-05 > 1 $$$$ ZINC04522064 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 3.1960 -9.2703 6.8118 C 0 0 0 0 0 0 2.1477 -8.1737 6.5881 C 0 0 0 0 0 0 1.2781 -7.9232 7.8248 C 0 0 0 0 0 0 0.3490 -6.8972 7.5105 O 0 0 0 0 0 0 -0.5569 -6.4963 8.4723 C 0 0 0 0 0 0 -0.5976 -7.0530 9.7764 C 0 0 0 0 0 0 -1.5365 -6.6026 10.7215 C 0 0 0 0 0 0 -2.4463 -5.5899 10.3771 C 0 0 0 0 0 0 -2.4157 -5.0298 9.0874 C 0 0 0 0 0 0 -1.4805 -5.4763 8.1234 C 0 0 0 0 0 0 -1.4310 -4.8818 6.7698 C 0 0 0 0 0 0 -2.0900 -3.7828 6.3484 C 0 0 0 0 0 0 -1.9528 -3.3235 4.9767 C 0 0 0 0 0 0 -1.2944 -3.8865 4.1026 O 0 0 0 0 0 0 -2.6260 -2.1774 4.7793 N 0 0 0 0 0 0 -2.7233 -1.4308 3.5772 C 0 0 0 0 0 0 -2.7954 -0.0234 3.6738 C 0 0 0 0 0 0 -2.8684 0.7648 2.5078 C 0 0 0 0 0 0 -2.8882 0.1422 1.2456 C 0 0 0 0 0 0 -2.8697 -1.2615 1.1390 C 0 0 0 0 0 0 -2.7859 -2.0482 2.3041 C 0 0 0 0 0 0 -2.8872 1.1524 -0.2363 S 0 0 0 0 0 0 -3.6693 2.3718 0.0207 O 0 0 0 0 0 0 -3.1642 0.3211 -1.4179 O 0 0 0 0 0 0 -1.2605 1.7136 -0.4194 N 0 0 0 0 0 0 -0.0830 1.1011 -0.2112 C 0 0 0 0 0 0 1.0959 1.6759 -0.7094 C 0 0 0 0 0 0 2.2907 0.9951 -0.4314 C 0 0 0 0 0 0 2.3073 -0.1406 0.2820 N 0 0 0 0 0 0 1.1382 -0.5955 0.7145 C 0 0 0 0 0 0 -0.0428 -0.0304 0.5048 N 0 0 0 0 0 0 1.1453 -1.8749 1.5206 C 0 0 0 0 0 0 3.6262 1.5044 -0.9257 C 0 0 0 0 0 0 2.7247 -10.2214 7.0613 H 0 0 0 0 0 0 3.7957 -9.4225 5.9140 H 0 0 0 0 0 0 3.8746 -9.0077 7.6238 H 0 0 0 0 0 0 1.5087 -8.4474 5.7476 H 0 0 0 0 0 0 2.6463 -7.2462 6.3041 H 0 0 0 0 0 0 1.9067 -7.6207 8.6639 H 0 0 0 0 0 0 0.7524 -8.8393 8.0991 H 0 0 0 0 0 0 0.0851 -7.8305 10.0809 H 0 0 0 0 0 0 -1.5572 -7.0353 11.7112 H 0 0 0 0 0 0 -3.1694 -5.2431 11.1012 H 0 0 0 0 0 0 -3.1334 -4.2603 8.8532 H 0 0 0 0 0 0 -0.8047 -5.4008 6.0557 H 0 0 0 0 0 0 -2.7226 -3.2369 7.0290 H 0 0 0 0 0 0 -3.0311 -1.7571 5.5988 H 0 0 0 0 0 0 -2.7628 0.4653 4.6365 H 0 0 0 0 0 0 -2.8884 1.8430 2.5675 H 0 0 0 0 0 0 -2.8806 -1.7233 0.1627 H 0 0 0 0 0 0 -2.7535 -3.1238 2.2043 H 0 0 0 0 0 0 -1.2107 2.5671 -0.9420 H 0 0 0 0 0 0 1.0963 2.5888 -1.2844 H 0 0 0 0 0 0 0.9378 -2.7250 0.8718 H 0 0 0 0 0 0 2.1129 -2.0313 1.9970 H 0 0 0 0 0 0 0.3831 -1.8459 2.3001 H 0 0 0 0 0 0 3.8237 1.1231 -1.9273 H 0 0 0 0 0 0 3.6381 2.5935 -0.9588 H 0 0 0 0 0 0 4.4325 1.1762 -0.2689 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 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 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 2 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 16 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 50 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 26 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC04522064 > -114.69 > 8.73538e-05 > 1 $$$$ ZINC04522065 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 4.1459 -8.9218 1.0981 C 0 0 0 0 0 0 4.1260 -7.5038 0.5145 C 0 0 0 0 0 0 5.3486 -7.2048 -0.3596 C 0 0 0 0 0 0 5.2300 -5.8761 -0.8447 O 0 0 0 0 0 0 6.2126 -5.3766 -1.6763 C 0 0 0 0 0 0 7.3598 -6.1215 -2.0522 C 0 0 0 0 0 0 8.3357 -5.5620 -2.8962 C 0 0 0 0 0 0 8.1792 -4.2512 -3.3750 C 0 0 0 0 0 0 7.0464 -3.5024 -3.0090 C 0 0 0 0 0 0 6.0528 -4.0535 -2.1649 C 0 0 0 0 0 0 4.8660 -3.2674 -1.7624 C 0 0 0 0 0 0 4.6663 -1.9491 -1.9673 C 0 0 0 0 0 0 3.4363 -1.3133 -1.5259 C 0 0 0 0 0 0 2.4915 -1.8938 -0.9941 O 0 0 0 0 0 0 3.4692 0.0107 -1.7542 N 0 0 0 0 0 0 2.4668 0.9773 -1.4763 C 0 0 0 0 0 0 1.0819 0.6758 -1.4820 C 0 0 0 0 0 0 0.1346 1.6845 -1.2160 C 0 0 0 0 0 0 0.5692 2.9951 -0.9454 C 0 0 0 0 0 0 1.9411 3.3106 -0.9578 C 0 0 0 0 0 0 2.8873 2.3031 -1.2304 C 0 0 0 0 0 0 -0.6376 4.2650 -0.5636 S 0 0 0 0 0 0 0.0356 5.5585 -0.3645 O 0 0 0 0 0 0 -1.7589 4.1439 -1.5086 O 0 0 0 0 0 0 -1.3007 3.8169 0.9642 N 0 0 0 0 0 0 -0.6977 3.2468 2.0537 C 0 0 0 0 0 0 0.6022 2.9847 2.0227 N 0 0 0 0 0 0 1.1383 2.3887 3.0973 C 0 0 0 0 0 0 0.3643 2.0663 4.2200 C 0 0 0 0 0 0 -0.9955 2.3973 4.1470 C 0 0 0 0 0 0 -1.5225 2.9816 3.0585 N 0 0 0 0 0 0 -1.9449 2.0987 5.2858 C 0 0 0 0 0 0 2.6160 2.0770 3.0243 C 0 0 0 0 0 0 5.0246 -9.0783 1.7245 H 0 0 0 0 0 0 3.2635 -9.1007 1.7130 H 0 0 0 0 0 0 4.1577 -9.6732 0.3080 H 0 0 0 0 0 0 4.0765 -6.7770 1.3262 H 0 0 0 0 0 0 3.2189 -7.3659 -0.0753 H 0 0 0 0 0 0 5.3898 -7.9098 -1.1915 H 0 0 0 0 0 0 6.2603 -7.3123 0.2303 H 0 0 0 0 0 0 7.5185 -7.1300 -1.7041 H 0 0 0 0 0 0 9.2045 -6.1402 -3.1755 H 0 0 0 0 0 0 8.9270 -3.8197 -4.0247 H 0 0 0 0 0 0 6.9530 -2.5026 -3.4010 H 0 0 0 0 0 0 4.0848 -3.8257 -1.2629 H 0 0 0 0 0 0 5.4209 -1.3582 -2.4601 H 0 0 0 0 0 0 4.3411 0.3696 -2.1050 H 0 0 0 0 0 0 0.7277 -0.3237 -1.6901 H 0 0 0 0 0 0 -0.9222 1.4618 -1.2088 H 0 0 0 0 0 0 2.2560 4.3213 -0.7428 H 0 0 0 0 0 0 3.9368 2.5583 -1.2297 H 0 0 0 0 0 0 -2.2817 3.9802 1.0853 H 0 0 0 0 0 0 0.7892 1.5857 5.0894 H 0 0 0 0 0 0 -2.3701 1.1025 5.1665 H 0 0 0 0 0 0 -1.4271 2.1432 6.2437 H 0 0 0 0 0 0 -2.7616 2.8208 5.3081 H 0 0 0 0 0 0 2.8327 1.4980 2.1261 H 0 0 0 0 0 0 3.1923 3.0011 2.9853 H 0 0 0 0 0 0 2.9429 1.5013 3.8899 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 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 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 2 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 16 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 50 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 26 1 0 0 0 25 52 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 33 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC04522065 > -118.967 > 8.08231e-05 > 1 $$$$ ZINC04522078 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 -0.5397 8.8624 -4.6657 C 0 0 0 0 0 0 -1.4126 8.7309 -3.4082 C 0 0 0 0 0 0 -0.8210 7.7949 -2.4376 N 0 0 0 0 0 0 -1.2637 6.3993 -2.5788 C 0 0 0 0 0 0 -2.1453 5.9563 -1.3930 C 0 0 2 0 0 0 -1.6570 6.2050 -0.4494 H 0 0 0 0 0 0 -2.3991 4.4590 -1.4148 C 0 0 0 0 0 0 -3.1652 3.8748 -2.4487 C 0 0 0 0 0 0 -3.3930 2.4849 -2.4620 C 0 0 0 0 0 0 -2.8568 1.6735 -1.4443 C 0 0 0 0 0 0 -2.0913 2.2496 -0.4139 C 0 0 0 0 0 0 -1.8622 3.6397 -0.3988 C 0 0 0 0 0 0 -1.5750 1.4532 0.5640 O 0 0 0 0 0 0 -3.3605 6.6722 -1.4367 O 0 0 0 0 0 0 0.1412 8.1118 -1.5349 C 0 0 0 0 0 0 0.7485 7.2574 -0.8860 O 0 0 0 0 0 0 0.4949 9.5622 -1.3318 C 0 0 0 0 0 0 -0.4723 10.4230 -0.7630 C 0 0 0 0 0 0 -0.1930 11.7854 -0.5558 C 0 0 0 0 0 0 1.0652 12.2990 -0.9111 C 0 0 0 0 0 0 2.0452 11.4486 -1.4538 C 0 0 0 0 0 0 1.7864 10.0715 -1.6516 C 0 0 0 0 0 0 2.7511 9.2600 -2.1403 N 0 0 0 0 0 0 4.4397 9.5452 -2.3631 S 0 0 0 0 0 0 5.0096 8.2184 -2.6371 O 0 0 0 0 0 0 4.4743 10.5950 -3.3924 O 0 0 0 0 0 0 5.0396 10.1484 -0.7367 C 0 0 0 0 0 0 4.6676 9.4608 0.4617 C 0 0 0 0 0 0 5.0218 10.0092 1.7203 C 0 0 0 0 0 0 5.7722 11.1941 1.7856 C 0 0 0 0 0 0 6.2032 11.8436 0.6175 C 0 0 0 0 0 0 5.8616 11.3156 -0.6545 C 0 0 0 0 0 0 6.4060 11.9980 -1.9071 C 0 0 0 0 0 0 7.0279 13.1122 0.7700 C 0 0 0 0 0 0 4.6011 9.3532 3.0262 C 0 0 0 0 0 0 3.8931 8.1433 0.4447 C 0 0 0 0 0 0 -0.3939 7.8984 -5.1539 H 0 0 0 0 0 0 -1.0032 9.5325 -5.3903 H 0 0 0 0 0 0 0.4445 9.2696 -4.4288 H 0 0 0 0 0 0 -2.4077 8.3857 -3.6916 H 0 0 0 0 0 0 -1.5859 9.7158 -2.9790 H 0 0 0 0 0 0 -0.3810 5.7579 -2.6291 H 0 0 0 0 0 0 -1.7790 6.2388 -3.5262 H 0 0 0 0 0 0 -3.5760 4.4842 -3.2402 H 0 0 0 0 0 0 -3.9774 2.0374 -3.2527 H 0 0 0 0 0 0 -3.0307 0.6071 -1.4539 H 0 0 0 0 0 0 -1.2739 4.0849 0.3903 H 0 0 0 0 0 0 -1.0718 1.9221 1.2112 H 0 0 0 0 0 0 -3.9340 6.2386 -2.0491 H 0 0 0 0 0 0 -1.4433 10.0340 -0.4887 H 0 0 0 0 0 0 -0.9433 12.4357 -0.1287 H 0 0 0 0 0 0 1.2853 13.3462 -0.7622 H 0 0 0 0 0 0 3.0014 11.8783 -1.7126 H 0 0 0 0 0 0 2.5418 8.2737 -2.1409 H 0 0 0 0 0 0 6.0352 11.6038 2.7506 H 0 0 0 0 0 0 5.6418 12.6283 -2.3626 H 0 0 0 0 0 0 7.2780 12.6198 -1.7168 H 0 0 0 0 0 0 6.7375 11.2597 -2.6373 H 0 0 0 0 0 0 6.6165 13.9176 0.1609 H 0 0 0 0 0 0 7.0388 13.4601 1.8033 H 0 0 0 0 0 0 8.0609 12.9348 0.4698 H 0 0 0 0 0 0 3.5375 9.1133 3.0162 H 0 0 0 0 0 0 5.1666 8.4359 3.1919 H 0 0 0 0 0 0 4.7777 10.0107 3.8778 H 0 0 0 0 0 0 4.2064 7.4834 1.2521 H 0 0 0 0 0 0 2.8260 8.3313 0.5616 H 0 0 0 0 0 0 4.0462 7.5652 -0.4626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 14 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 47 1 0 0 0 13 48 1 0 0 0 14 49 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 50 1 0 0 0 19 20 1 0 0 0 19 51 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 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 36 1 0 0 0 29 30 1 0 0 0 29 35 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 M END > ZINC04522078 > 5_S_14_4_7_6 > 31.6361 > 0.000106174 > 1 > 5_S_14_4_7_6 $$$$ ZINC04522115 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -1.8859 -3.6694 -7.4966 C 0 0 0 0 0 0 -1.6634 -3.4985 -5.9930 C 0 0 0 0 0 0 -0.3497 -2.9982 -5.7902 O 0 0 0 0 0 0 0.0752 -2.7751 -4.4994 C 0 0 0 0 0 0 1.3928 -2.2970 -4.3400 C 0 0 0 0 0 0 1.9164 -2.0381 -3.0579 C 0 0 0 0 0 0 1.1137 -2.2576 -1.9234 C 0 0 0 0 0 0 -0.2021 -2.7360 -2.0621 C 0 0 0 0 0 0 -0.7221 -2.9952 -3.3465 C 0 0 0 0 0 0 1.7539 -1.9100 -0.2860 S 0 0 0 0 0 0 3.1930 -1.6185 -0.3573 O 0 0 0 0 0 0 1.2122 -2.8924 0.6632 O 0 0 0 0 0 0 0.9848 -0.4282 0.1422 N 0 0 0 0 0 0 0.8626 0.7064 -0.5686 C 0 0 0 0 0 0 1.8342 1.0988 -1.5136 C 0 0 0 0 0 0 1.6713 2.2895 -2.2447 C 0 0 0 0 0 0 0.5396 3.0995 -2.0338 C 0 0 0 0 0 0 -0.4381 2.7255 -1.0813 C 0 0 0 0 0 0 -0.2621 1.5281 -0.3514 C 0 0 0 0 0 0 -1.6448 3.5585 -0.8249 C 0 0 0 0 0 0 -2.5034 3.2751 0.0148 O 0 0 0 0 0 0 -1.7056 4.6598 -1.6054 O 0 0 0 0 0 0 -2.7833 5.5928 -1.5063 C 0 0 2 0 0 0 -3.7322 5.0654 -1.3863 H 0 0 0 0 0 0 -2.8517 6.3646 -2.8354 C 0 0 0 0 0 0 -2.5844 6.5234 -0.2898 C 0 0 0 0 0 0 -2.1734 7.6707 -0.4571 O 0 0 0 0 0 0 -2.8816 5.9931 0.9094 N 0 0 0 0 0 0 -2.8049 6.5732 2.2033 C 0 0 0 0 0 0 -2.7756 5.6900 3.3032 C 0 0 0 0 0 0 -2.7175 6.1872 4.6193 C 0 0 0 0 0 0 -2.6974 7.5768 4.8504 C 0 0 0 0 0 0 -2.7361 8.4649 3.7571 C 0 0 0 0 0 0 -2.7941 7.9687 2.4405 C 0 0 0 0 0 0 -2.6296 8.1138 6.2650 C 0 0 0 0 0 0 -1.7769 -2.7180 -8.0175 H 0 0 0 0 0 0 -1.1638 -4.3677 -7.9203 H 0 0 0 0 0 0 -2.8850 -4.0531 -7.7031 H 0 0 0 0 0 0 -1.7867 -4.4602 -5.4925 H 0 0 0 0 0 0 -2.4022 -2.8041 -5.5898 H 0 0 0 0 0 0 2.0065 -2.1289 -5.2131 H 0 0 0 0 0 0 2.9262 -1.6733 -2.9395 H 0 0 0 0 0 0 -0.8027 -2.9019 -1.1797 H 0 0 0 0 0 0 -1.7343 -3.3621 -3.4196 H 0 0 0 0 0 0 0.3743 -0.5313 0.9354 H 0 0 0 0 0 0 2.7201 0.5032 -1.6782 H 0 0 0 0 0 0 2.4212 2.5848 -2.9643 H 0 0 0 0 0 0 0.4393 4.0115 -2.6059 H 0 0 0 0 0 0 -1.0064 1.2377 0.3768 H 0 0 0 0 0 0 -3.0479 5.6920 -3.6700 H 0 0 0 0 0 0 -3.6463 7.1114 -2.8156 H 0 0 0 0 0 0 -1.9149 6.8849 -3.0394 H 0 0 0 0 0 0 -3.1019 5.0053 0.8835 H 0 0 0 0 0 0 -2.7898 4.6209 3.1478 H 0 0 0 0 0 0 -2.6871 5.4964 5.4495 H 0 0 0 0 0 0 -2.7223 9.5328 3.9204 H 0 0 0 0 0 0 -2.8345 8.6794 1.6288 H 0 0 0 0 0 0 -3.1386 9.0752 6.3412 H 0 0 0 0 0 0 -3.1033 7.4268 6.9668 H 0 0 0 0 0 0 -1.5905 8.2505 6.5654 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 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 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 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 45 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 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 48 1 0 0 0 18 19 1 0 0 0 18 20 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 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC04522115 > 23_R_22_26_25_24 > -26.3481 > 7.10096e-05 > 1 > 23_R_22_26_25_24 $$$$ ZINC04522122 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -0.6052 5.2214 -9.9262 C 0 0 0 0 0 0 -0.5101 5.2606 -8.4001 C 0 0 0 0 0 0 -0.7396 3.9495 -7.9048 O 0 0 0 0 0 0 -0.7145 3.7498 -6.5423 C 0 0 0 0 0 0 -0.9685 2.4381 -6.0894 C 0 0 0 0 0 0 -0.9621 2.1366 -4.7133 C 0 0 0 0 0 0 -0.7000 3.1564 -3.7811 C 0 0 0 0 0 0 -0.4405 4.4703 -4.2128 C 0 0 0 0 0 0 -0.4495 4.7684 -5.5905 C 0 0 0 0 0 0 -0.6502 2.7593 -2.0357 S 0 0 0 0 0 0 -1.6771 1.7522 -1.7357 O 0 0 0 0 0 0 -0.5223 3.9898 -1.2405 O 0 0 0 0 0 0 0.8467 1.9236 -1.8843 N 0 0 0 0 0 0 2.0393 2.2861 -2.4000 C 0 0 0 0 0 0 2.4992 3.6054 -2.1877 C 0 0 0 0 0 0 3.7245 4.0389 -2.7229 C 0 0 0 0 0 0 4.5089 3.1553 -3.4819 C 0 0 0 0 0 0 4.0719 1.8344 -3.6896 C 0 0 0 0 0 0 2.8491 1.3738 -3.1414 C 0 0 0 0 0 0 2.4238 -0.0503 -3.4022 C 0 0 0 0 0 0 1.2377 -0.3597 -3.5365 O 0 0 0 0 0 0 3.4016 -0.9644 -3.4083 N 0 0 0 0 0 0 3.1145 -2.3105 -3.6146 N 0 0 0 0 0 0 4.0795 -3.3067 -3.6473 C 0 0 0 0 0 0 5.3987 -3.0773 -3.4499 C 0 0 0 0 0 0 6.5120 -4.0427 -3.4960 C 0 0 0 0 0 0 7.5571 -3.9103 -2.5584 C 0 0 0 0 0 0 8.6367 -4.8151 -2.5455 C 0 0 0 0 0 0 8.6912 -5.8780 -3.4795 C 0 0 0 0 0 0 7.6483 -6.0075 -4.4161 C 0 0 0 0 0 0 6.5689 -5.1034 -4.4260 C 0 0 0 0 0 0 9.7058 -6.8076 -3.5417 O 0 0 0 0 0 0 10.7624 -6.7099 -2.5982 C 0 0 0 0 0 0 3.4835 -4.6798 -3.8991 C 0 0 0 0 0 0 0.1365 4.5414 -10.3456 H 0 0 0 0 0 0 -1.5902 4.8813 -10.2464 H 0 0 0 0 0 0 -0.4355 6.2094 -10.3542 H 0 0 0 0 0 0 -1.2542 5.9536 -8.0041 H 0 0 0 0 0 0 0.4792 5.6123 -8.1034 H 0 0 0 0 0 0 -1.1680 1.6557 -6.8072 H 0 0 0 0 0 0 -1.1475 1.1299 -4.3665 H 0 0 0 0 0 0 -0.2326 5.2401 -3.4841 H 0 0 0 0 0 0 -0.2475 5.7852 -5.8900 H 0 0 0 0 0 0 0.6555 0.9360 -1.9967 H 0 0 0 0 0 0 1.9150 4.3020 -1.6034 H 0 0 0 0 0 0 4.0575 5.0526 -2.5525 H 0 0 0 0 0 0 5.4450 3.4920 -3.9049 H 0 0 0 0 0 0 4.6860 1.1798 -4.2909 H 0 0 0 0 0 0 4.3671 -0.7300 -3.2413 H 0 0 0 0 0 0 2.1303 -2.5239 -3.7491 H 0 0 0 0 0 0 5.7240 -2.0684 -3.2514 H 0 0 0 0 0 0 7.5319 -3.1120 -1.8311 H 0 0 0 0 0 0 9.4094 -4.6725 -1.8063 H 0 0 0 0 0 0 7.6796 -6.8107 -5.1375 H 0 0 0 0 0 0 5.7992 -5.2245 -5.1714 H 0 0 0 0 0 0 11.3000 -5.7661 -2.6983 H 0 0 0 0 0 0 10.3949 -6.8111 -1.5762 H 0 0 0 0 0 0 11.4758 -7.5152 -2.7727 H 0 0 0 0 0 0 3.6056 -4.9681 -4.9429 H 0 0 0 0 0 0 3.9630 -5.4308 -3.2698 H 0 0 0 0 0 0 2.4165 -4.7064 -3.6743 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 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 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 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 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 34 1 0 0 0 25 26 1 0 0 0 25 51 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 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC04522122 > 10.0987 > 7.2225e-05 > 1 $$$$ ZINC04522126 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 8.2968 0.8705 -6.1733 C 0 0 0 0 0 0 9.7062 0.5402 -5.6790 C 0 0 0 0 0 0 9.6500 -0.6871 -4.9674 O 0 0 0 0 0 0 10.8289 -1.2180 -4.4785 C 0 0 0 0 0 0 12.0869 -0.5713 -4.5657 C 0 0 0 0 0 0 13.2408 -1.1841 -4.0413 C 0 0 0 0 0 0 13.1519 -2.4460 -3.4268 C 0 0 0 0 0 0 11.9086 -3.0977 -3.3329 C 0 0 0 0 0 0 10.7460 -2.4833 -3.8553 C 0 0 0 0 0 0 9.4511 -3.0561 -3.8154 N 0 0 0 0 0 0 8.9912 -4.1771 -3.2361 C 0 0 0 0 0 0 9.6804 -4.9709 -2.5977 O 0 0 0 0 0 0 7.4876 -4.4381 -3.4079 C 0 0 2 0 0 0 7.1758 -5.0670 -2.5705 H 0 0 0 0 0 0 7.2448 -5.1889 -4.7168 C 0 0 0 0 0 0 7.0069 -4.4921 -5.9248 C 0 0 0 0 0 0 6.7953 -5.1996 -7.1241 C 0 0 0 0 0 0 6.8235 -6.6071 -7.1265 C 0 0 0 0 0 0 7.0651 -7.3073 -5.9293 C 0 0 0 0 0 0 7.2762 -6.6005 -4.7296 C 0 0 0 0 0 0 6.8137 -3.1799 -3.3611 O 0 0 0 0 0 0 5.5271 -3.0978 -2.9850 C 0 0 0 0 0 0 4.8378 -4.0696 -2.6762 O 0 0 0 0 0 0 5.0195 -1.6974 -2.9924 C 0 0 0 0 0 0 5.8699 -0.5930 -3.2407 C 0 0 0 0 0 0 5.3508 0.7151 -3.2373 C 0 0 0 0 0 0 3.9839 0.9337 -2.9871 C 0 0 0 0 0 0 3.1217 -0.1562 -2.7346 C 0 0 0 0 0 0 3.6488 -1.4643 -2.7407 C 0 0 0 0 0 0 1.8073 0.0025 -2.4881 N 0 0 0 0 0 0 0.8635 1.4279 -2.2873 S 0 0 0 0 0 0 -0.5037 0.9495 -2.0544 O 0 0 0 0 0 0 1.1856 2.3145 -3.4119 O 0 0 0 0 0 0 1.5069 2.1435 -0.7441 C 0 0 0 0 0 0 7.9173 0.0849 -6.8270 H 0 0 0 0 0 0 7.6038 0.9766 -5.3393 H 0 0 0 0 0 0 8.2894 1.8050 -6.7344 H 0 0 0 0 0 0 10.0660 1.3405 -5.0304 H 0 0 0 0 0 0 10.3830 0.4578 -6.5310 H 0 0 0 0 0 0 12.1950 0.3969 -5.0292 H 0 0 0 0 0 0 14.1968 -0.6854 -4.1116 H 0 0 0 0 0 0 14.0374 -2.9182 -3.0261 H 0 0 0 0 0 0 11.8744 -4.0669 -2.8592 H 0 0 0 0 0 0 8.7465 -2.4988 -4.2756 H 0 0 0 0 0 0 6.9839 -3.4121 -5.9399 H 0 0 0 0 0 0 6.6113 -4.6626 -8.0435 H 0 0 0 0 0 0 6.6615 -7.1500 -8.0467 H 0 0 0 0 0 0 7.0903 -8.3876 -5.9307 H 0 0 0 0 0 0 7.4669 -7.1458 -3.8158 H 0 0 0 0 0 0 6.9247 -0.7313 -3.4328 H 0 0 0 0 0 0 6.0013 1.5558 -3.4303 H 0 0 0 0 0 0 3.6136 1.9475 -3.0068 H 0 0 0 0 0 0 2.9982 -2.3067 -2.5492 H 0 0 0 0 0 0 1.2469 -0.8351 -2.5075 H 0 0 0 0 0 0 1.3766 1.4243 0.0611 H 0 0 0 0 0 0 2.5576 2.3912 -0.8675 H 0 0 0 0 0 0 0.9382 3.0456 -0.5275 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 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 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 45 1 0 0 0 17 18 1 0 0 0 17 46 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 49 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 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 54 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC04522126 > 13_S_21_11_15_14 > -55.1347 > 0.000122086 > 1 > 13_S_21_11_15_14 $$$$ ZINC04522149 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -4.9814 -4.2893 8.8497 C 0 0 0 0 0 0 -4.7497 -5.2043 7.6382 C 0 0 0 0 0 0 -4.3712 -4.4592 6.3374 C 0 0 2 0 0 0 -5.1268 -3.6849 6.1928 H 0 0 0 0 0 0 -4.4978 -5.4149 5.1319 C 0 0 0 0 0 0 -2.9858 -3.7483 6.4017 C 0 0 2 0 0 0 -2.9293 -3.1612 7.3194 H 0 0 0 0 0 0 -2.7423 -2.7508 5.2599 C 0 0 0 0 0 0 -2.0740 -3.0973 4.2827 O 0 0 0 0 0 0 -3.2791 -1.5290 5.4125 N 0 0 0 0 0 0 -3.2024 -0.4308 4.5187 C 0 0 0 0 0 0 -3.1883 0.8699 5.0691 C 0 0 0 0 0 0 -3.0938 1.9960 4.2270 C 0 0 0 0 0 0 -3.0307 1.8199 2.8320 C 0 0 0 0 0 0 -3.0920 0.5307 2.2697 C 0 0 0 0 0 0 -3.1773 -0.5947 3.1121 C 0 0 0 0 0 0 -2.8271 3.2508 1.7706 S 0 0 0 0 0 0 -3.5690 4.3807 2.3515 O 0 0 0 0 0 0 -3.0231 2.8707 0.3631 O 0 0 0 0 0 0 -1.1645 3.7060 1.9151 N 0 0 0 0 0 0 -0.0468 2.9651 1.9959 C 0 0 0 0 0 0 1.2045 3.5780 1.8322 C 0 0 0 0 0 0 2.3293 2.7488 1.9550 C 0 0 0 0 0 0 2.2155 1.4397 2.2244 N 0 0 0 0 0 0 0.9867 0.9613 2.3694 C 0 0 0 0 0 0 -0.1378 1.6568 2.2709 N 0 0 0 0 0 0 0.8489 -0.5130 2.6756 C 0 0 0 0 0 0 3.7327 3.2869 1.7861 C 0 0 0 0 0 0 -1.8937 -4.7132 6.4003 N 0 0 0 0 0 0 -1.2005 -5.1292 7.4619 C 0 0 0 0 0 0 -1.4795 -4.8077 8.6153 O 0 0 0 0 0 0 -0.0757 -6.0775 7.1633 C 0 0 0 0 0 0 0.6738 -5.9696 5.9672 C 0 0 0 0 0 0 1.7348 -6.8604 5.7098 C 0 0 0 0 0 0 2.0613 -7.8585 6.6475 C 0 0 0 0 0 0 1.3312 -7.9621 7.8467 C 0 0 0 0 0 0 0.2704 -7.0716 8.1047 C 0 0 0 0 0 0 -5.3431 -4.8683 9.7000 H 0 0 0 0 0 0 -4.0624 -3.7989 9.1707 H 0 0 0 0 0 0 -5.7242 -3.5206 8.6360 H 0 0 0 0 0 0 -5.6701 -5.7650 7.4696 H 0 0 0 0 0 0 -3.9944 -5.9518 7.8833 H 0 0 0 0 0 0 -3.8134 -6.2599 5.2148 H 0 0 0 0 0 0 -5.5069 -5.8211 5.0571 H 0 0 0 0 0 0 -4.2875 -4.9101 4.1885 H 0 0 0 0 0 0 -3.7100 -1.3492 6.3057 H 0 0 0 0 0 0 -3.2202 1.0169 6.1389 H 0 0 0 0 0 0 -3.0506 2.9939 4.6378 H 0 0 0 0 0 0 -3.0383 0.4132 1.1973 H 0 0 0 0 0 0 -3.2096 -1.5768 2.6628 H 0 0 0 0 0 0 -1.0193 4.6797 1.7275 H 0 0 0 0 0 0 1.3097 4.6298 1.6155 H 0 0 0 0 0 0 0.7087 -1.0727 1.7517 H 0 0 0 0 0 0 1.7390 -0.8909 3.1781 H 0 0 0 0 0 0 -0.0105 -0.6959 3.3215 H 0 0 0 0 0 0 4.0175 3.2640 0.7345 H 0 0 0 0 0 0 3.7998 4.3144 2.1428 H 0 0 0 0 0 0 4.4481 2.6855 2.3480 H 0 0 0 0 0 0 -1.5754 -4.9928 5.4844 H 0 0 0 0 0 0 0.4504 -5.1991 5.2429 H 0 0 0 0 0 0 2.3028 -6.7741 4.7945 H 0 0 0 0 0 0 2.8765 -8.5399 6.4507 H 0 0 0 0 0 0 1.5859 -8.7218 8.5715 H 0 0 0 0 0 0 -0.2835 -7.1503 9.0301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 50 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 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC04522149 > 3_S_6_2_5_4 > 6_R_29_8_3_7 > -124.457 > 0.000103385 > 1 > 3_S_6_2_5_4 > 6_R_29_8_3_7 $$$$ ZINC04522181 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 1.1769 2.4891 -4.8201 C 0 0 0 0 0 0 0.1434 2.0150 -3.7929 C 0 0 0 0 0 0 0.6798 0.8927 -2.9260 C 0 0 0 0 0 0 1.3488 1.1858 -1.7208 C 0 0 0 0 0 0 1.8529 0.1457 -0.9164 C 0 0 0 0 0 0 1.7002 -1.2036 -1.3158 C 0 0 0 0 0 0 1.0218 -1.4905 -2.5192 C 0 0 0 0 0 0 0.5182 -0.4497 -3.3226 C 0 0 0 0 0 0 2.1624 -2.3094 -0.5543 N 0 0 0 0 0 0 3.1012 -2.3601 0.4067 C 0 0 0 0 0 0 3.7458 -1.3878 0.7973 O 0 0 0 0 0 0 3.3571 -3.7519 1.0255 C 0 0 2 0 0 0 2.3935 -4.2350 1.2015 H 0 0 0 0 0 0 4.0855 -3.6720 2.3781 C 0 0 0 0 0 0 4.1589 -4.5479 0.1510 O 0 0 0 0 0 0 3.6336 -5.1648 -0.9307 C 0 0 0 0 0 0 2.4397 -5.0984 -1.2353 O 0 0 0 0 0 0 4.6456 -5.9228 -1.7202 C 0 0 0 0 0 0 6.0112 -5.9537 -1.3504 C 0 0 0 0 0 0 6.9455 -6.6713 -2.1218 C 0 0 0 0 0 0 6.5350 -7.3645 -3.2801 C 0 0 0 0 0 0 5.1732 -7.3499 -3.6434 C 0 0 0 0 0 0 4.2378 -6.6322 -2.8724 C 0 0 0 0 0 0 7.4076 -8.0444 -4.0438 N 0 0 0 0 0 0 9.0896 -7.7587 -4.2964 S 0 0 0 0 0 0 9.7428 -8.1180 -3.0288 O 0 0 0 0 0 0 9.4042 -8.4767 -5.5396 O 0 0 0 0 0 0 9.1947 -5.9742 -4.5637 C 0 0 0 0 0 0 9.7972 -5.2002 -3.5495 C 0 0 0 0 0 0 9.8876 -3.7995 -3.6766 C 0 0 0 0 0 0 9.3783 -3.1724 -4.8303 C 0 0 0 0 0 0 8.7794 -3.9395 -5.8477 C 0 0 0 0 0 0 8.6780 -5.3432 -5.7269 C 0 0 0 0 0 0 8.0207 -6.1256 -6.8514 C 0 0 0 0 0 0 10.5326 -2.9738 -2.5824 C 0 0 0 0 0 0 0.7759 3.2959 -5.4337 H 0 0 0 0 0 0 2.0772 2.8592 -4.3285 H 0 0 0 0 0 0 1.4705 1.6770 -5.4857 H 0 0 0 0 0 0 -0.7602 1.6771 -4.3020 H 0 0 0 0 0 0 -0.1587 2.8483 -3.1571 H 0 0 0 0 0 0 1.4795 2.2109 -1.4059 H 0 0 0 0 0 0 2.3490 0.4085 0.0058 H 0 0 0 0 0 0 0.8876 -2.5130 -2.8417 H 0 0 0 0 0 0 0.0092 -0.6858 -4.2458 H 0 0 0 0 0 0 1.8067 -3.2151 -0.8343 H 0 0 0 0 0 0 3.5309 -3.0564 3.0872 H 0 0 0 0 0 0 4.2044 -4.6617 2.8183 H 0 0 0 0 0 0 5.0787 -3.2347 2.2674 H 0 0 0 0 0 0 6.3613 -5.4300 -0.4724 H 0 0 0 0 0 0 7.9781 -6.6876 -1.8052 H 0 0 0 0 0 0 4.8326 -7.8791 -4.5215 H 0 0 0 0 0 0 3.1994 -6.6276 -3.1731 H 0 0 0 0 0 0 7.0196 -8.6710 -4.7282 H 0 0 0 0 0 0 10.1871 -5.6920 -2.6702 H 0 0 0 0 0 0 9.4453 -2.0991 -4.9410 H 0 0 0 0 0 0 8.3961 -3.4387 -6.7252 H 0 0 0 0 0 0 7.2302 -6.7710 -6.4709 H 0 0 0 0 0 0 7.5728 -5.4601 -7.5896 H 0 0 0 0 0 0 8.7573 -6.7427 -7.3668 H 0 0 0 0 0 0 11.5896 -2.8194 -2.8005 H 0 0 0 0 0 0 10.0528 -1.9982 -2.4980 H 0 0 0 0 0 0 10.4510 -3.4719 -1.6157 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 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 46 1 0 0 0 14 47 1 0 0 0 14 48 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 51 1 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 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC04522181 > 12_S_15_10_14_13 > -9.17023 > 7.01594e-05 > 1 > 12_S_15_10_14_13 $$$$ ZINC04522187 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 11.6024 -1.5038 5.7513 C 0 0 0 0 0 0 12.3605 -0.3113 5.1587 C 0 0 0 0 0 0 11.4189 0.7367 4.5983 C 0 0 0 0 0 0 10.9536 1.7833 5.4193 C 0 0 0 0 0 0 10.0748 2.7549 4.9031 C 0 0 0 0 0 0 9.6434 2.6839 3.5568 C 0 0 0 0 0 0 10.1200 1.6385 2.7377 C 0 0 0 0 0 0 10.9987 0.6676 3.2551 C 0 0 0 0 0 0 8.7742 3.6320 2.9555 N 0 0 0 0 0 0 7.9138 4.4930 3.5263 C 0 0 0 0 0 0 7.7394 4.5960 4.7396 O 0 0 0 0 0 0 7.1075 5.3831 2.5550 C 0 0 2 0 0 0 7.7809 5.7416 1.7734 H 0 0 0 0 0 0 6.5070 6.6187 3.2473 C 0 0 0 0 0 0 6.0282 4.6440 1.9802 O 0 0 0 0 0 0 6.2249 3.7717 0.9671 C 0 0 0 0 0 0 7.3289 3.5628 0.4575 O 0 0 0 0 0 0 4.9742 3.0822 0.5378 C 0 0 0 0 0 0 5.0301 2.1486 -0.5247 C 0 0 0 0 0 0 3.8677 1.4708 -0.9453 C 0 0 0 0 0 0 2.6421 1.7249 -0.3031 C 0 0 0 0 0 0 2.5668 2.6553 0.7504 C 0 0 0 0 0 0 3.7302 3.3317 1.1704 C 0 0 0 0 0 0 1.1774 0.8309 -0.8193 S 0 0 0 0 0 0 1.2177 0.6361 -2.2754 O 0 0 0 0 0 0 -0.0106 1.3768 -0.1470 O 0 0 0 0 0 0 1.4169 -0.7454 -0.1655 N 0 0 0 0 0 0 1.8176 -1.1004 1.0679 C 0 0 0 0 0 0 2.5676 -2.2839 1.2302 C 0 0 0 0 0 0 3.0151 -2.6740 2.5073 C 0 0 0 0 0 0 2.7079 -1.8881 3.6361 C 0 0 0 0 0 0 1.9473 -0.7122 3.4798 C 0 0 0 0 0 0 1.5005 -0.3228 2.2028 C 0 0 0 0 0 0 3.1926 -2.3030 5.0098 C 0 0 0 0 0 0 10.9469 -1.1875 6.5633 H 0 0 0 0 0 0 10.9860 -1.9921 4.9961 H 0 0 0 0 0 0 12.2934 -2.2466 6.1502 H 0 0 0 0 0 0 13.0322 -0.6516 4.3695 H 0 0 0 0 0 0 12.9931 0.1441 5.9219 H 0 0 0 0 0 0 11.2682 1.8472 6.4509 H 0 0 0 0 0 0 9.7492 3.5484 5.5588 H 0 0 0 0 0 0 9.8097 1.5670 1.7052 H 0 0 0 0 0 0 11.3473 -0.1316 2.6173 H 0 0 0 0 0 0 8.7157 3.5954 1.9453 H 0 0 0 0 0 0 5.9910 7.2575 2.5309 H 0 0 0 0 0 0 5.7885 6.3316 4.0162 H 0 0 0 0 0 0 7.2831 7.2159 3.7273 H 0 0 0 0 0 0 5.9688 1.9450 -1.0215 H 0 0 0 0 0 0 3.9062 0.7549 -1.7536 H 0 0 0 0 0 0 1.6183 2.8402 1.2338 H 0 0 0 0 0 0 3.6528 4.0374 1.9856 H 0 0 0 0 0 0 1.4989 -1.4466 -0.8822 H 0 0 0 0 0 0 2.8164 -2.8992 0.3780 H 0 0 0 0 0 0 3.5957 -3.5787 2.6152 H 0 0 0 0 0 0 1.6985 -0.1048 4.3380 H 0 0 0 0 0 0 0.9034 0.5723 2.1102 H 0 0 0 0 0 0 3.3116 -3.3850 5.0727 H 0 0 0 0 0 0 4.1549 -1.8381 5.2255 H 0 0 0 0 0 0 2.4837 -1.9985 5.7805 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 38 1 0 0 0 2 39 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 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 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 47 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 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 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 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 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC04522187 > 12_S_15_10_14_13 > -19.6169 > 8.85912e-05 > 1 > 12_S_15_10_14_13 $$$$ ZINC04522288 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -3.4732 -6.5528 14.1244 C 0 0 0 0 0 0 -4.8068 -6.0855 13.9861 O 0 0 0 0 0 0 -5.1437 -5.4104 12.8337 C 0 0 0 0 0 0 -6.4725 -4.9605 12.7229 C 0 0 0 0 0 0 -6.9050 -4.2618 11.5799 C 0 0 0 0 0 0 -6.0158 -3.9961 10.5182 C 0 0 0 0 0 0 -4.6802 -4.4466 10.6263 C 0 0 0 0 0 0 -4.2469 -5.1460 11.7703 C 0 0 0 0 0 0 -6.5201 -3.2611 9.3446 C 0 0 0 0 0 0 -5.8159 -2.9233 8.2451 C 0 0 0 0 0 0 -6.4505 -2.1923 7.1582 C 0 0 0 0 0 0 -7.6288 -1.8423 7.1692 O 0 0 0 0 0 0 -5.5573 -1.9724 6.1668 N 0 0 0 0 0 0 -5.6619 -1.3263 4.9689 C 0 0 0 0 0 0 -7.0016 -0.5592 4.3118 S 0 0 0 0 0 0 -4.4536 -1.4301 4.3452 N 0 0 0 0 0 0 -4.0197 -0.8328 3.1306 C 0 0 0 0 0 0 -4.1146 0.5613 2.9028 C 0 0 0 0 0 0 -3.6120 1.1205 1.7111 C 0 0 0 0 0 0 -2.9954 0.2889 0.7578 C 0 0 0 0 0 0 -2.8815 -1.0965 0.9825 C 0 0 0 0 0 0 -3.3854 -1.6548 2.1739 C 0 0 0 0 0 0 -2.3291 1.0112 -0.7417 S 0 0 0 0 0 0 -3.2268 2.0834 -1.1969 O 0 0 0 0 0 0 -1.8894 -0.0458 -1.6656 O 0 0 0 0 0 0 -0.8960 1.8373 -0.2469 N 0 0 0 0 0 0 0.1155 1.4503 0.5486 C 0 0 0 0 0 0 1.2919 2.2095 0.5830 C 0 0 0 0 0 0 2.3046 1.7640 1.4373 C 0 0 0 0 0 0 2.1540 0.6665 2.1982 N 0 0 0 0 0 0 0.9949 0.0248 2.0935 C 0 0 0 0 0 0 -0.0243 0.3639 1.3202 N 0 0 0 0 0 0 0.7797 -1.0811 2.8411 O 0 0 0 0 0 0 1.8288 -1.5377 3.6877 C 0 0 0 0 0 0 3.4853 2.4710 1.5050 O 0 0 0 0 0 0 4.5022 1.9863 2.3746 C 0 0 0 0 0 0 -2.7586 -5.7287 14.1099 H 0 0 0 0 0 0 -3.3685 -7.0625 15.0821 H 0 0 0 0 0 0 -3.2181 -7.2677 13.3410 H 0 0 0 0 0 0 -7.1681 -5.1549 13.5262 H 0 0 0 0 0 0 -7.9321 -3.9302 11.5262 H 0 0 0 0 0 0 -3.9642 -4.2671 9.8409 H 0 0 0 0 0 0 -3.2186 -5.4701 11.8079 H 0 0 0 0 0 0 -7.5635 -2.9748 9.3945 H 0 0 0 0 0 0 -4.7762 -3.1963 8.1710 H 0 0 0 0 0 0 -4.6531 -2.3469 6.3801 H 0 0 0 0 0 0 -3.7934 -2.0859 4.7269 H 0 0 0 0 0 0 -4.5769 1.2078 3.6353 H 0 0 0 0 0 0 -3.6904 2.1811 1.5229 H 0 0 0 0 0 0 -2.3915 -1.7163 0.2459 H 0 0 0 0 0 0 -3.2842 -2.7173 2.3394 H 0 0 0 0 0 0 -0.7368 2.6700 -0.7835 H 0 0 0 0 0 0 1.4380 3.0942 -0.0174 H 0 0 0 0 0 0 1.5069 -2.4383 4.2095 H 0 0 0 0 0 0 2.7224 -1.7875 3.1137 H 0 0 0 0 0 0 2.0864 -0.7909 4.4402 H 0 0 0 0 0 0 5.3713 2.6409 2.3174 H 0 0 0 0 0 0 4.1640 1.9716 3.4117 H 0 0 0 0 0 0 4.8220 0.9826 2.0908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 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 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC04522288 > -122.073 > 6.5584e-05 > 1 $$$$ ZINC04528696 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 1.8070 7.1986 6.9276 C 0 0 0 0 0 0 2.3057 7.3929 5.6122 O 0 0 0 0 0 0 1.4147 7.7518 4.6253 C 0 0 0 0 0 0 1.9400 7.9503 3.3341 C 0 0 0 0 0 0 1.1044 8.3160 2.2624 C 0 0 0 0 0 0 -0.2814 8.4833 2.4661 C 0 0 0 0 0 0 -0.8123 8.2999 3.7589 C 0 0 0 0 0 0 0.0250 7.9336 4.8306 C 0 0 0 0 0 0 -1.1092 8.8243 1.4631 N 0 0 0 0 0 0 -0.9856 8.4811 -0.2216 S 0 0 0 0 0 0 0.1742 9.2415 -0.7100 O 0 0 0 0 0 0 -2.3381 8.7178 -0.7451 O 0 0 0 0 0 0 -0.6331 6.7248 -0.2679 C 0 0 0 0 0 0 -1.6660 5.8058 -0.0102 C 0 0 0 0 0 0 -1.3889 4.4242 -0.0243 C 0 0 0 0 0 0 -0.0845 3.9525 -0.2943 C 0 0 0 0 0 0 0.9438 4.8903 -0.5557 C 0 0 0 0 0 0 0.6708 6.2730 -0.5432 C 0 0 0 0 0 0 0.1497 2.4977 -0.2934 C 0 0 0 0 0 0 1.3182 1.8719 -0.5395 C 0 0 0 0 0 0 1.3921 0.4224 -0.4993 C 0 0 0 0 0 0 0.4608 -0.3368 -0.2416 O 0 0 0 0 0 0 2.6213 -0.0230 -0.7803 N 0 0 0 0 0 0 2.9767 -1.4366 -0.8078 C 0 0 0 0 0 0 4.4477 -1.6290 -1.2028 C 0 0 0 0 0 0 4.8406 -3.0934 -1.2373 C 0 0 0 0 0 0 5.3985 -3.7038 -0.0986 C 0 0 0 0 0 0 5.7597 -5.0626 -0.1324 C 0 0 0 0 0 0 5.5665 -5.8324 -1.3067 C 0 0 0 0 0 0 5.0030 -5.2234 -2.4522 C 0 0 0 0 0 0 4.6433 -3.8526 -2.4080 C 0 0 0 0 0 0 4.8357 -6.0204 -3.5661 O 0 0 0 0 0 0 4.2348 -5.4555 -4.7209 C 0 0 0 0 0 0 5.8989 -7.1679 -1.4067 O 0 0 0 0 0 0 6.4513 -7.8157 -0.2713 C 0 0 0 0 0 0 1.0750 6.3905 6.9612 H 0 0 0 0 0 0 2.6302 6.9244 7.5873 H 0 0 0 0 0 0 1.3582 8.1109 7.3227 H 0 0 0 0 0 0 2.9997 7.8260 3.1664 H 0 0 0 0 0 0 1.5462 8.4785 1.2908 H 0 0 0 0 0 0 -1.8688 8.4301 3.9423 H 0 0 0 0 0 0 -0.4248 7.7979 5.8018 H 0 0 0 0 0 0 -2.0348 9.1213 1.7233 H 0 0 0 0 0 0 -2.6627 6.1678 0.1958 H 0 0 0 0 0 0 -2.1886 3.7248 0.1746 H 0 0 0 0 0 0 1.9521 4.5712 -0.7675 H 0 0 0 0 0 0 1.4542 6.9899 -0.7418 H 0 0 0 0 0 0 -0.7172 1.8888 -0.0694 H 0 0 0 0 0 0 2.2042 2.4418 -0.7670 H 0 0 0 0 0 0 3.3405 0.6518 -0.9826 H 0 0 0 0 0 0 2.7903 -1.8740 0.1750 H 0 0 0 0 0 0 2.3269 -1.9592 -1.5126 H 0 0 0 0 0 0 4.6357 -1.1914 -2.1843 H 0 0 0 0 0 0 5.0985 -1.1044 -0.5017 H 0 0 0 0 0 0 5.5514 -3.1355 0.8077 H 0 0 0 0 0 0 6.1845 -5.4935 0.7605 H 0 0 0 0 0 0 4.2106 -3.3633 -3.2665 H 0 0 0 0 0 0 4.8339 -4.6372 -5.1221 H 0 0 0 0 0 0 4.1599 -6.2187 -5.4954 H 0 0 0 0 0 0 3.2254 -5.0989 -4.5115 H 0 0 0 0 0 0 5.7603 -7.7998 0.5725 H 0 0 0 0 0 0 6.6487 -8.8595 -0.5151 H 0 0 0 0 0 0 7.3980 -7.3623 0.0252 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 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 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 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 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 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC04528696 > -14.7018 > 7.96716e-05 > 1 $$$$ ZINC04528747 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 10.6545 1.9229 12.4751 C 0 0 0 0 0 0 10.0614 0.8349 13.1687 O 0 0 0 0 0 0 9.8228 -0.3281 12.4706 C 0 0 0 0 0 0 9.2290 -1.3882 13.1823 C 0 0 0 0 0 0 8.9441 -2.6128 12.5499 C 0 0 0 0 0 0 9.2477 -2.7946 11.1845 C 0 0 0 0 0 0 9.8544 -1.7432 10.4686 C 0 0 0 0 0 0 10.1372 -0.5176 11.1024 C 0 0 0 0 0 0 8.9768 -3.9480 10.5501 N 0 0 0 0 0 0 7.6620 -5.0323 10.8008 S 0 0 0 0 0 0 7.9000 -5.6715 12.1035 O 0 0 0 0 0 0 7.5844 -5.8164 9.5607 O 0 0 0 0 0 0 6.2439 -3.9429 10.9009 C 0 0 0 0 0 0 5.5749 -3.7642 12.1268 C 0 0 0 0 0 0 4.4837 -2.8760 12.2002 C 0 0 0 0 0 0 4.0664 -2.1746 11.0498 C 0 0 0 0 0 0 4.7303 -2.3648 9.8130 C 0 0 0 0 0 0 5.8294 -3.2490 9.7496 C 0 0 0 0 0 0 4.3250 -1.6049 8.5842 C 0 0 0 0 0 0 5.1699 -1.2504 7.7634 O 0 0 0 0 0 0 3.0043 -1.4170 8.4409 N 0 0 0 0 0 0 2.4360 -0.7622 7.3996 N 0 0 0 0 0 0 1.1541 -0.6698 7.3836 C 0 0 0 0 0 0 0.3839 0.0104 6.3176 C 0 0 0 0 0 0 -0.9630 0.3129 6.6129 C 0 0 0 0 0 0 -1.7963 0.9699 5.6779 C 0 0 0 0 0 0 -1.2732 1.3275 4.4185 C 0 0 0 0 0 0 0.0742 1.0195 4.1125 C 0 0 0 0 0 0 0.9153 0.3628 5.0460 C 0 0 0 0 0 0 2.2232 0.0319 4.7504 O 0 0 0 0 0 0 2.8249 0.5453 3.5715 C 0 0 0 0 0 0 -2.1322 1.9649 3.5461 O 0 0 0 0 0 0 -1.6470 2.3533 2.2700 C 0 0 0 0 0 0 -3.1161 1.2913 5.9212 O 0 0 0 0 0 0 -3.6816 0.9532 7.1783 C 0 0 0 0 0 0 11.6444 1.6630 12.0976 H 0 0 0 0 0 0 10.0275 2.2576 11.6476 H 0 0 0 0 0 0 10.7733 2.7633 13.1588 H 0 0 0 0 0 0 8.9927 -1.2600 14.2283 H 0 0 0 0 0 0 8.5012 -3.4091 13.1296 H 0 0 0 0 0 0 10.0987 -1.8595 9.4228 H 0 0 0 0 0 0 10.5945 0.2625 10.5141 H 0 0 0 0 0 0 9.3835 -4.0598 9.6363 H 0 0 0 0 0 0 5.9105 -4.3005 13.0030 H 0 0 0 0 0 0 3.9766 -2.7245 13.1426 H 0 0 0 0 0 0 3.2464 -1.4754 11.1324 H 0 0 0 0 0 0 6.3650 -3.3942 8.8214 H 0 0 0 0 0 0 2.3774 -1.7954 9.1315 H 0 0 0 0 0 0 0.5801 -1.1021 8.2047 H 0 0 0 0 0 0 -1.3487 0.0367 7.5813 H 0 0 0 0 0 0 0.4636 1.2826 3.1446 H 0 0 0 0 0 0 2.3703 0.1218 2.6753 H 0 0 0 0 0 0 2.7663 1.6339 3.5319 H 0 0 0 0 0 0 3.8804 0.2729 3.5636 H 0 0 0 0 0 0 -1.3289 1.4898 1.6844 H 0 0 0 0 0 0 -0.8206 3.0602 2.3550 H 0 0 0 0 0 0 -2.4465 2.8476 1.7182 H 0 0 0 0 0 0 -3.6698 -0.1247 7.3444 H 0 0 0 0 0 0 -3.1627 1.4537 7.9969 H 0 0 0 0 0 0 -4.7218 1.2778 7.2017 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 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 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 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 48 1 0 0 0 22 23 2 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 34 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 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 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC04528747 > 16.8151 > 7.70602e-05 > 1 $$$$ ZINC04528938 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 1.7763 13.7975 0.7739 C 0 0 0 0 0 0 3.1468 13.4556 0.9107 O 0 0 0 0 0 0 3.5070 12.1263 0.8289 C 0 0 0 0 0 0 2.5826 11.0752 0.6154 C 0 0 0 0 0 0 3.0180 9.7396 0.5423 C 0 0 0 0 0 0 4.3866 9.4236 0.6811 C 0 0 0 0 0 0 5.3056 10.4721 0.8935 C 0 0 0 0 0 0 4.8797 11.8221 0.9691 C 0 0 0 0 0 0 5.7371 12.8837 1.1752 O 0 0 0 0 0 0 7.1240 12.6190 1.3204 C 0 0 0 0 0 0 4.8970 8.0421 0.6119 C 0 0 0 0 0 0 4.1692 6.9253 0.4065 C 0 0 0 0 0 0 4.8156 5.6218 0.3640 C 0 0 0 0 0 0 6.0245 5.4565 0.5135 O 0 0 0 0 0 0 3.8957 4.6566 0.1372 N 0 0 0 0 0 0 4.0018 3.2994 0.0347 C 0 0 0 0 0 0 5.3774 2.3485 0.1696 S 0 0 0 0 0 0 2.7562 2.8133 -0.2344 N 0 0 0 0 0 0 2.3247 1.4615 -0.3209 C 0 0 0 0 0 0 2.5556 0.5317 0.7215 C 0 0 0 0 0 0 2.0614 -0.7840 0.6203 C 0 0 0 0 0 0 1.3168 -1.1631 -0.5122 C 0 0 0 0 0 0 1.0635 -0.2395 -1.5446 C 0 0 0 0 0 0 1.5606 1.0753 -1.4438 C 0 0 0 0 0 0 0.6755 -2.8332 -0.6251 S 0 0 0 0 0 0 0.0515 -3.0524 -1.9390 O 0 0 0 0 0 0 1.6829 -3.7686 -0.1030 O 0 0 0 0 0 0 -0.6049 -2.8982 0.5303 N 0 0 0 0 0 0 -1.6214 -2.0541 0.7715 C 0 0 0 0 0 0 -2.6397 -2.4394 1.6521 C 0 0 0 0 0 0 -3.6671 -1.5173 1.8720 C 0 0 0 0 0 0 -3.6731 -0.3147 1.2736 N 0 0 0 0 0 0 -2.6609 -0.0509 0.4614 C 0 0 0 0 0 0 -1.6355 -0.8470 0.1896 N 0 0 0 0 0 0 -4.6954 -1.8483 2.7271 O 0 0 0 0 0 0 -5.7339 -0.8944 2.9197 C 0 0 0 0 0 0 1.1709 13.3397 1.5572 H 0 0 0 0 0 0 1.6663 14.8782 0.8627 H 0 0 0 0 0 0 1.3882 13.5064 -0.2030 H 0 0 0 0 0 0 1.5275 11.2689 0.5040 H 0 0 0 0 0 0 2.2783 8.9726 0.3790 H 0 0 0 0 0 0 6.3490 10.2188 0.9977 H 0 0 0 0 0 0 7.3208 11.9847 2.1857 H 0 0 0 0 0 0 7.5369 12.1517 0.4254 H 0 0 0 0 0 0 7.6540 13.5588 1.4746 H 0 0 0 0 0 0 5.9673 7.9391 0.7427 H 0 0 0 0 0 0 3.1024 6.9980 0.2734 H 0 0 0 0 0 0 2.9695 5.0278 0.0485 H 0 0 0 0 0 0 2.0525 3.4786 -0.5063 H 0 0 0 0 0 0 3.1201 0.8175 1.5979 H 0 0 0 0 0 0 2.2473 -1.5052 1.4025 H 0 0 0 0 0 0 0.4806 -0.5461 -2.4009 H 0 0 0 0 0 0 1.3586 1.7758 -2.2407 H 0 0 0 0 0 0 -0.6505 -3.7853 0.9973 H 0 0 0 0 0 0 -2.6586 -3.3994 2.1447 H 0 0 0 0 0 0 -2.6615 0.9174 -0.0162 H 0 0 0 0 0 0 -6.4729 -1.2970 3.6119 H 0 0 0 0 0 0 -5.3478 0.0323 3.3468 H 0 0 0 0 0 0 -6.2443 -0.6683 1.9824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 49 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 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 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 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 35 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 35 36 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC04528938 > -108.655 > 0.000116361 > 1 $$$$ ZINC04529047 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.8947 -0.0808 -3.4108 C 0 0 0 0 0 0 4.1020 0.3696 -2.8129 O 0 0 0 0 0 0 4.6304 1.5663 -3.2519 C 0 0 0 0 0 0 4.2231 2.2286 -4.4359 C 0 0 0 0 0 0 4.8044 3.4601 -4.7980 C 0 0 0 0 0 0 5.7954 4.0413 -3.9842 C 0 0 0 0 0 0 6.2080 3.3889 -2.8077 C 0 0 0 0 0 0 5.6287 2.1557 -2.4485 C 0 0 0 0 0 0 5.9890 1.5229 -1.3248 N 0 0 0 0 0 0 5.7948 2.1275 0.2671 S 0 0 0 0 0 0 6.7927 3.1966 0.4227 O 0 0 0 0 0 0 5.7926 0.9385 1.1304 O 0 0 0 0 0 0 4.1473 2.8293 0.2251 C 0 0 0 0 0 0 3.9701 4.2209 0.3418 C 0 0 0 0 0 0 2.6726 4.7651 0.2665 C 0 0 0 0 0 0 1.5621 3.9172 0.0723 C 0 0 0 0 0 0 1.7394 2.5164 -0.0385 C 0 0 0 0 0 0 3.0427 1.9785 0.0338 C 0 0 0 0 0 0 0.5768 1.6024 -0.2883 C 0 0 0 0 0 0 0.6979 0.6170 -1.0149 O 0 0 0 0 0 0 -0.5456 1.9136 0.3770 N 0 0 0 0 0 0 -1.7034 1.2166 0.2816 N 0 0 0 0 0 0 -2.6919 1.6083 1.0036 C 0 0 0 0 0 0 -3.9961 0.9269 0.9808 C 0 0 0 0 0 0 -4.2293 -0.2050 0.1679 C 0 0 0 0 0 0 -5.4884 -0.8359 0.1650 C 0 0 0 0 0 0 -6.5405 -0.3529 0.9750 C 0 0 0 0 0 0 -6.3031 0.7792 1.7865 C 0 0 0 0 0 0 -5.0449 1.4127 1.7892 C 0 0 0 0 0 0 -7.7500 -0.9597 0.9703 N 0 0 0 0 0 0 -8.5982 -1.1127 2.1549 C 0 0 0 0 0 0 -10.0492 -0.6888 1.8607 C 0 0 0 0 0 0 -10.5527 -1.4383 0.7598 O 0 0 0 0 0 0 -9.7901 -1.2072 -0.4205 C 0 0 0 0 0 0 -8.3227 -1.6272 -0.2011 C 0 0 0 0 0 0 2.5157 -0.9390 -2.8557 H 0 0 0 0 0 0 2.1227 0.6898 -3.3885 H 0 0 0 0 0 0 3.0573 -0.3981 -4.4414 H 0 0 0 0 0 0 3.4678 1.8092 -5.0823 H 0 0 0 0 0 0 4.4897 3.9591 -5.7033 H 0 0 0 0 0 0 6.2424 4.9850 -4.2617 H 0 0 0 0 0 0 6.9711 3.8330 -2.1837 H 0 0 0 0 0 0 5.6735 0.5647 -1.3547 H 0 0 0 0 0 0 4.8310 4.8601 0.4767 H 0 0 0 0 0 0 2.5334 5.8341 0.3434 H 0 0 0 0 0 0 0.5779 4.3556 -0.0142 H 0 0 0 0 0 0 3.2054 0.9146 -0.0728 H 0 0 0 0 0 0 -0.5428 2.7028 1.0030 H 0 0 0 0 0 0 -2.5829 2.4714 1.6625 H 0 0 0 0 0 0 -3.4421 -0.6019 -0.4578 H 0 0 0 0 0 0 -5.6265 -1.7086 -0.4552 H 0 0 0 0 0 0 -7.0896 1.1898 2.4009 H 0 0 0 0 0 0 -4.8960 2.2792 2.4166 H 0 0 0 0 0 0 -8.5845 -2.1625 2.4512 H 0 0 0 0 0 0 -8.2135 -0.5586 3.0102 H 0 0 0 0 0 0 -10.1066 0.3801 1.6489 H 0 0 0 0 0 0 -10.6779 -0.8748 2.7316 H 0 0 0 0 0 0 -9.8506 -0.1548 -0.7028 H 0 0 0 0 0 0 -10.2245 -1.7794 -1.2404 H 0 0 0 0 0 0 -7.7560 -1.3934 -1.1027 H 0 0 0 0 0 0 -8.2623 -2.7071 -0.0590 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 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 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 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 48 1 0 0 0 22 23 2 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 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC04529047 > 15.3487 > 7.28899e-05 > 1 $$$$ ZINC04529401 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.5663 -6.2606 13.9710 C 0 0 0 0 0 0 -5.0414 -5.4834 12.7608 C 0 0 0 0 0 0 -6.3734 -5.0319 12.6873 C 0 0 0 0 0 0 -6.8143 -4.3121 11.5602 C 0 0 0 0 0 0 -5.9361 -4.0334 10.4911 C 0 0 0 0 0 0 -4.6004 -4.4926 10.5720 C 0 0 0 0 0 0 -4.1569 -5.2128 11.6984 C 0 0 0 0 0 0 -6.4522 -3.2768 9.3364 C 0 0 0 0 0 0 -5.7616 -2.9291 8.2315 C 0 0 0 0 0 0 -6.4050 -2.1766 7.1649 C 0 0 0 0 0 0 -7.5793 -1.8143 7.1982 O 0 0 0 0 0 0 -5.5243 -1.9526 6.1635 N 0 0 0 0 0 0 -5.6390 -1.2889 4.9762 C 0 0 0 0 0 0 -6.9792 -0.4974 4.3496 S 0 0 0 0 0 0 -4.4413 -1.3980 4.3335 N 0 0 0 0 0 0 -4.0179 -0.7891 3.1209 C 0 0 0 0 0 0 -4.0998 0.6091 2.9137 C 0 0 0 0 0 0 -3.6074 1.1790 1.7228 C 0 0 0 0 0 0 -3.0140 0.3536 0.7494 C 0 0 0 0 0 0 -2.9135 -1.0360 0.9533 C 0 0 0 0 0 0 -3.4071 -1.6050 2.1440 C 0 0 0 0 0 0 -2.3596 1.0890 -0.7489 S 0 0 0 0 0 0 -3.2501 2.1787 -1.1763 O 0 0 0 0 0 0 -1.9460 0.0402 -1.6938 O 0 0 0 0 0 0 -0.9096 1.8904 -0.2626 N 0 0 0 0 0 0 0.1072 1.4804 0.5145 C 0 0 0 0 0 0 1.2924 2.2260 0.5455 C 0 0 0 0 0 0 2.3103 1.7567 1.3807 C 0 0 0 0 0 0 2.1567 0.6498 2.1272 N 0 0 0 0 0 0 0.9893 0.0226 2.0273 C 0 0 0 0 0 0 -0.0353 0.3843 1.2716 N 0 0 0 0 0 0 0.7706 -1.0917 2.7613 O 0 0 0 0 0 0 1.8242 -1.5718 3.5892 C 0 0 0 0 0 0 3.4996 2.4495 1.4441 O 0 0 0 0 0 0 4.5213 1.9410 2.2944 C 0 0 0 0 0 0 -4.7324 -7.3276 13.8215 H 0 0 0 0 0 0 -3.5022 -6.0989 14.1458 H 0 0 0 0 0 0 -5.1042 -5.9514 14.8677 H 0 0 0 0 0 0 -7.0640 -5.2350 13.4931 H 0 0 0 0 0 0 -7.8399 -3.9738 11.5226 H 0 0 0 0 0 0 -3.8939 -4.3046 9.7799 H 0 0 0 0 0 0 -3.1338 -5.5573 11.7427 H 0 0 0 0 0 0 -7.4920 -2.9822 9.4068 H 0 0 0 0 0 0 -4.7258 -3.2106 8.1383 H 0 0 0 0 0 0 -4.6214 -2.3402 6.3588 H 0 0 0 0 0 0 -3.7834 -2.0664 4.6968 H 0 0 0 0 0 0 -4.5438 1.2506 3.6616 H 0 0 0 0 0 0 -3.6757 2.2429 1.5504 H 0 0 0 0 0 0 -2.4411 -1.6512 0.2015 H 0 0 0 0 0 0 -3.3161 -2.6707 2.2935 H 0 0 0 0 0 0 -0.7477 2.7290 -0.7891 H 0 0 0 0 0 0 1.4412 3.1178 -0.0436 H 0 0 0 0 0 0 2.7084 -1.8230 3.0014 H 0 0 0 0 0 0 2.0985 -0.8387 4.3491 H 0 0 0 0 0 0 1.4984 -2.4762 4.1018 H 0 0 0 0 0 0 4.1953 1.9149 3.3352 H 0 0 0 0 0 0 4.8265 0.9381 1.9923 H 0 0 0 0 0 0 5.3970 2.5868 2.2362 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 2 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 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 22 1 0 0 0 20 21 1 0 0 0 20 49 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 26 1 0 0 0 25 51 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 34 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC04529401 > -123.425 > 7.3541e-05 > 1 $$$$ ZINC04529413 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 4.7008 6.8491 6.3811 C 0 0 0 0 0 0 4.3556 6.6009 4.9276 C 0 0 0 0 0 0 3.4181 7.4221 4.2705 C 0 0 0 0 0 0 3.0937 7.1910 2.9197 C 0 0 0 0 0 0 3.7030 6.1277 2.2107 C 0 0 0 0 0 0 4.6521 5.3197 2.8719 C 0 0 0 0 0 0 4.9761 5.5516 4.2220 C 0 0 0 0 0 0 3.4338 5.8142 0.8515 N 0 0 0 0 0 0 2.4434 6.2282 0.0412 C 0 0 0 0 0 0 1.5845 7.0505 0.3560 O 0 0 0 0 0 0 2.4197 5.5935 -1.3680 C 0 0 2 0 0 0 3.4423 5.5507 -1.7492 H 0 0 0 0 0 0 1.5864 6.4104 -2.3704 C 0 0 0 0 0 0 1.8554 4.2820 -1.3032 O 0 0 0 0 0 0 2.5647 3.2314 -0.8360 C 0 0 0 0 0 0 3.7601 3.2990 -0.5404 O 0 0 0 0 0 0 1.7395 2.0070 -0.6554 C 0 0 0 0 0 0 0.3929 1.9356 -1.0783 C 0 0 0 0 0 0 -0.3812 0.7881 -0.8153 C 0 0 0 0 0 0 0.1665 -0.3155 -0.1116 C 0 0 0 0 0 0 1.5267 -0.2479 0.2833 C 0 0 0 0 0 0 2.3019 0.8948 0.0042 C 0 0 0 0 0 0 2.3091 -1.5516 1.2557 S 0 0 0 0 0 0 1.7159 -2.8636 0.9606 O 0 0 0 0 0 0 3.7687 -1.3661 1.2543 O 0 0 0 0 0 0 1.7932 -1.1755 2.8565 N 0 0 0 0 0 0 1.7699 0.0432 3.4217 C 0 0 0 0 0 0 2.9038 0.8822 3.3782 C 0 0 0 0 0 0 2.8499 2.1788 3.9221 C 0 0 0 0 0 0 1.6639 2.6471 4.5203 C 0 0 0 0 0 0 0.5364 1.8028 4.5865 C 0 0 0 0 0 0 0.5912 0.5035 4.0442 C 0 0 0 0 0 0 1.6097 4.0532 5.0814 C 0 0 0 0 0 0 -0.5760 -1.4264 0.2315 O 0 0 0 0 0 0 -1.8874 -1.5626 -0.2956 C 0 0 0 0 0 0 4.9426 5.9146 6.8883 H 0 0 0 0 0 0 5.5620 7.5135 6.4550 H 0 0 0 0 0 0 3.8648 7.3102 6.9080 H 0 0 0 0 0 0 2.9418 8.2365 4.7971 H 0 0 0 0 0 0 2.3755 7.8474 2.4527 H 0 0 0 0 0 0 5.1360 4.5058 2.3509 H 0 0 0 0 0 0 5.7016 4.9189 4.7129 H 0 0 0 0 0 0 4.0112 5.0842 0.4532 H 0 0 0 0 0 0 1.6269 5.9685 -3.3656 H 0 0 0 0 0 0 0.5393 6.4585 -2.0688 H 0 0 0 0 0 0 1.9557 7.4338 -2.4453 H 0 0 0 0 0 0 -0.0700 2.7684 -1.5894 H 0 0 0 0 0 0 -1.4101 0.7952 -1.1406 H 0 0 0 0 0 0 3.3262 0.9261 0.3480 H 0 0 0 0 0 0 1.0431 -1.7901 3.1261 H 0 0 0 0 0 0 3.8227 0.5395 2.9243 H 0 0 0 0 0 0 3.7225 2.8129 3.8761 H 0 0 0 0 0 0 -0.3780 2.1494 5.0459 H 0 0 0 0 0 0 -0.2872 -0.1235 4.0910 H 0 0 0 0 0 0 0.7140 4.2105 5.6825 H 0 0 0 0 0 0 2.4783 4.2474 5.7111 H 0 0 0 0 0 0 1.6091 4.7820 4.2701 H 0 0 0 0 0 0 -2.2936 -2.5293 0.0021 H 0 0 0 0 0 0 -2.5549 -0.7922 0.0924 H 0 0 0 0 0 0 -1.8868 -1.5283 -1.3860 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 46 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 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 34 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 33 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC04529413 > 11_S_14_9_13_12 > -7.38541 > 9.21498e-05 > 1 > 11_S_14_9_13_12 $$$$ ZINC04529490 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -2.1052 9.7368 -2.3996 C 0 0 0 0 0 0 -1.1730 8.6402 -1.9276 C 0 0 0 0 0 0 -0.6388 8.6842 -0.6222 C 0 0 0 0 0 0 0.2232 7.6624 -0.1768 C 0 0 0 0 0 0 0.5554 6.6037 -1.0431 C 0 0 0 0 0 0 0.0349 6.5577 -2.3506 C 0 0 0 0 0 0 -0.8318 7.5779 -2.7928 C 0 0 0 0 0 0 1.6080 5.2765 -0.4630 S 0 0 0 0 0 0 2.2783 5.6783 0.7815 O 0 0 0 0 0 0 2.3621 4.7214 -1.5973 O 0 0 0 0 0 0 0.4692 4.0700 -0.0023 N 0 0 0 0 0 0 -0.1644 3.2166 -0.8282 C 0 0 0 0 0 0 0.6040 2.2051 -1.4436 C 0 0 0 0 0 0 0.0103 1.2769 -2.3166 C 0 0 0 0 0 0 -1.3669 1.3512 -2.5833 C 0 0 0 0 0 0 -2.1445 2.3551 -1.9765 C 0 0 0 0 0 0 -1.5654 3.2953 -1.0931 C 0 0 0 0 0 0 -2.4752 4.3245 -0.5414 C 0 0 0 0 0 0 -2.1559 5.1015 0.4306 N 0 0 0 0 0 0 -3.0362 6.0728 0.7613 N 0 0 0 0 0 0 -2.8089 7.0224 1.6775 C 0 0 0 0 0 0 -1.8308 7.0318 2.4232 O 0 0 0 0 0 0 -3.8326 8.1581 1.7373 C 0 0 0 0 0 0 -4.8286 7.9584 0.7360 O 0 0 0 0 0 0 -5.6416 9.1241 0.5881 N 0 0 0 0 0 0 -5.5842 9.5217 -0.7394 C 0 0 0 0 0 0 -5.5269 8.6590 -1.7713 C 0 0 0 0 0 0 -5.6312 10.9786 -0.9516 C 0 0 0 0 0 0 -4.8292 11.8449 -0.1733 C 0 0 0 0 0 0 -4.8601 13.2365 -0.3891 C 0 0 0 0 0 0 -5.6914 13.7764 -1.3883 C 0 0 0 0 0 0 -6.4875 12.9223 -2.1741 C 0 0 0 0 0 0 -6.4536 11.5307 -1.9586 C 0 0 0 0 0 0 -1.5351 10.5499 -2.8493 H 0 0 0 0 0 0 -2.8098 9.3598 -3.1412 H 0 0 0 0 0 0 -2.6817 10.1420 -1.5677 H 0 0 0 0 0 0 -0.8920 9.4928 0.0480 H 0 0 0 0 0 0 0.6175 7.6756 0.8298 H 0 0 0 0 0 0 0.3018 5.7355 -2.9990 H 0 0 0 0 0 0 -1.2306 7.5412 -3.7964 H 0 0 0 0 0 0 -0.1795 4.4969 0.6493 H 0 0 0 0 0 0 1.6658 2.1427 -1.2472 H 0 0 0 0 0 0 0.6155 0.5111 -2.7800 H 0 0 0 0 0 0 -1.8259 0.6393 -3.2547 H 0 0 0 0 0 0 -3.2011 2.3946 -2.1992 H 0 0 0 0 0 0 -3.4600 4.4180 -1.0027 H 0 0 0 0 0 0 -3.8702 6.1693 0.1964 H 0 0 0 0 0 0 -4.2810 8.1897 2.7311 H 0 0 0 0 0 0 -3.2955 9.0936 1.5730 H 0 0 0 0 0 0 -5.4034 9.8128 1.2894 H 0 0 0 0 0 0 -5.4906 9.0070 -2.7931 H 0 0 0 0 0 0 -5.5160 7.5911 -1.6134 H 0 0 0 0 0 0 -4.1686 11.4479 0.5826 H 0 0 0 0 0 0 -4.2415 13.8909 0.2082 H 0 0 0 0 0 0 -5.7157 14.8440 -1.5547 H 0 0 0 0 0 0 -7.1253 13.3338 -2.9431 H 0 0 0 0 0 0 -7.0731 10.8858 -2.5649 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 8 1 0 0 0 6 7 1 0 0 0 6 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 12 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 44 1 0 0 0 16 17 1 0 0 0 16 45 1 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 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 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 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC04529490 > 11.6196 > 7.73108e-05 > 1 $$$$ ZINC04594488 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 0.7213 0.6073 1.6804 C 0 0 0 0 0 0 0.4361 1.5525 0.6611 O 0 0 0 0 0 0 1.4507 2.3795 0.2262 C 0 0 0 0 0 0 2.7905 2.2794 0.6760 C 0 0 0 0 0 0 3.7788 3.1488 0.1816 C 0 0 0 0 0 0 3.4445 4.1298 -0.7724 C 0 0 0 0 0 0 2.1102 4.2448 -1.2121 C 0 0 0 0 0 0 1.1078 3.3717 -0.7215 C 0 0 0 0 0 0 -0.2095 3.4229 -1.1275 O 0 0 0 0 0 0 -0.6246 4.5064 -1.9449 C 0 0 0 0 0 0 4.5185 5.0412 -1.3473 C 0 0 0 0 0 0 4.6574 4.9301 -2.8391 C 0 0 0 0 0 0 4.4798 5.9453 -3.6933 N 0 0 0 0 0 0 4.6745 5.4177 -4.9642 N 0 0 0 0 0 0 4.9547 4.1210 -4.7905 C 0 0 0 0 0 0 4.9581 3.7937 -3.4914 N 0 0 0 0 0 0 5.1937 2.5230 -2.9287 C 0 0 0 0 0 0 6.4171 2.2545 -2.2798 C 0 0 0 0 0 0 6.6260 1.0030 -1.6695 C 0 0 0 0 0 0 5.6153 0.0202 -1.7042 C 0 0 0 0 0 0 4.4026 0.2834 -2.3711 C 0 0 0 0 0 0 4.1889 1.5339 -2.9808 C 0 0 0 0 0 0 5.8068 -1.1903 -1.0956 O 0 0 0 0 0 0 5.6976 -1.2075 0.2696 C 0 0 0 0 0 0 6.8538 -1.3594 1.0607 C 0 0 0 0 0 0 6.7525 -1.3779 2.4657 C 0 0 0 0 0 0 5.4927 -1.2507 3.0830 C 0 0 0 0 0 0 4.3340 -1.1083 2.2950 C 0 0 0 0 0 0 4.4362 -1.0883 0.8900 C 0 0 0 0 0 0 5.2786 2.9825 -6.0972 S 0 0 0 0 0 0 5.1041 4.1372 -7.4911 C 0 0 0 0 0 0 5.2515 3.4460 -8.8455 C 0 0 0 0 0 0 5.3307 2.2189 -8.9716 O 0 0 0 0 0 0 5.3399 4.3340 -10.0910 C 0 0 1 0 0 0 4.6948 5.2008 -9.9412 H 0 0 0 0 0 0 6.7067 4.8429 -10.2529 C 0 0 0 0 0 0 7.7848 5.2195 -10.4032 N 0 0 0 0 0 0 4.8847 3.5777 -11.3486 C 0 0 0 0 0 0 3.7944 3.8498 -12.0878 C 0 0 0 0 0 0 1.4406 -0.1374 1.3393 H 0 0 0 0 0 0 1.0979 1.0909 2.5827 H 0 0 0 0 0 0 -0.1948 0.0807 1.9475 H 0 0 0 0 0 0 3.0900 1.5362 1.3983 H 0 0 0 0 0 0 4.7964 3.0411 0.5297 H 0 0 0 0 0 0 1.8781 5.0045 -1.9429 H 0 0 0 0 0 0 -1.7010 4.4429 -2.1042 H 0 0 0 0 0 0 -0.4181 5.4672 -1.4713 H 0 0 0 0 0 0 -0.1446 4.4732 -2.9236 H 0 0 0 0 0 0 4.2748 6.0728 -1.0901 H 0 0 0 0 0 0 5.4847 4.8287 -0.8894 H 0 0 0 0 0 0 7.1921 3.0059 -2.2363 H 0 0 0 0 0 0 7.5572 0.7962 -1.1623 H 0 0 0 0 0 0 3.6293 -0.4703 -2.3970 H 0 0 0 0 0 0 3.2442 1.7367 -3.4644 H 0 0 0 0 0 0 7.8192 -1.4627 0.5876 H 0 0 0 0 0 0 7.6407 -1.4947 3.0699 H 0 0 0 0 0 0 5.4151 -1.2696 4.1610 H 0 0 0 0 0 0 3.3677 -1.0202 2.7697 H 0 0 0 0 0 0 3.5478 -0.9825 0.2849 H 0 0 0 0 0 0 4.1228 4.6102 -7.4401 H 0 0 0 0 0 0 5.8526 4.9250 -7.3961 H 0 0 0 0 0 0 3.1390 4.6732 -11.8307 H 0 0 0 0 0 0 3.5181 3.2737 -12.9615 H 0 0 0 0 0 0 5.9000 1.8454 -10.8696 H 0 0 0 0 0 0 5.3788 1.8611 -12.4227 H 0 0 0 0 0 0 5.7839 2.4317 -11.6945 N 0 3 0 0 0 0 6.6957 2.7508 -11.9973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 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 30 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 54 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 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 38 1 0 0 0 36 37 3 0 0 0 38 39 2 0 0 0 38 66 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 64 66 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC04594488 > 34_R_32_36_38_35 > 38.004 > 0.000122036 > 1 > 34_R_32_36_38_35 $$$$ ZINC04596600 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.9037 1.1625 -4.3055 C 0 0 0 0 0 0 1.6349 1.0076 -2.6538 S 0 0 0 0 0 0 0.1801 1.3454 -1.6285 C 0 0 0 0 0 0 0.5111 1.1996 -0.1355 C 0 0 0 0 0 0 -0.6542 1.5726 0.7973 C 0 0 1 0 0 0 -1.5404 1.0147 0.4873 H 0 0 0 0 0 0 -0.3678 1.1767 2.2206 C 0 0 0 0 0 0 0.3183 1.9802 3.0567 N 0 0 0 0 0 0 0.6125 2.9135 2.8335 H 0 0 0 0 0 0 0.4446 1.3039 4.2556 C 0 0 0 0 0 0 1.0239 1.6122 5.4988 C 0 0 0 0 0 0 0.9739 0.6519 6.5296 C 0 0 0 0 0 0 0.3521 -0.5957 6.3073 C 0 0 0 0 0 0 -0.2253 -0.8934 5.0536 C 0 0 0 0 0 0 -0.1909 0.0519 4.0085 C 0 0 0 0 0 0 -0.6763 -0.0196 2.7143 N 0 0 0 0 0 0 -0.9796 2.9973 0.6854 N 0 0 0 0 0 0 -1.8712 3.6819 1.4135 C 0 0 0 0 0 0 -2.6278 3.1671 2.2291 O 0 0 0 0 0 0 -1.9550 5.1487 1.1021 C 0 0 0 0 0 0 -0.7994 5.8920 0.7565 C 0 0 0 0 0 0 -0.8978 7.2720 0.4838 C 0 0 0 0 0 0 -2.1487 7.9137 0.5644 C 0 0 0 0 0 0 -3.3022 7.1881 0.9159 C 0 0 0 0 0 0 -3.2016 5.8094 1.1915 C 0 0 0 0 0 0 -2.2716 9.6683 0.2221 S 0 0 0 0 0 0 -1.0853 10.0749 -0.5459 O 0 0 0 0 0 0 -3.6269 9.9550 -0.2705 O 0 0 0 0 0 0 -2.1282 10.3646 1.8000 N 0 0 0 0 0 0 -3.3022 10.3989 2.6899 C 0 0 0 0 0 0 -3.7188 11.8470 2.9916 C 0 0 0 0 0 0 -2.9173 12.4998 4.1264 C 0 0 0 0 0 0 -1.4097 12.5959 3.8537 C 0 0 0 0 0 0 -0.7260 11.2226 3.7533 C 0 0 0 0 0 0 -0.7759 10.5981 2.3451 C 0 0 0 0 0 0 0.1046 0.4334 -4.4413 H 0 0 0 0 0 0 0.4941 2.1619 -4.4534 H 0 0 0 0 0 0 1.6619 0.9857 -5.0687 H 0 0 0 0 0 0 -0.6189 0.6552 -1.9032 H 0 0 0 0 0 0 -0.1723 2.3515 -1.8560 H 0 0 0 0 0 0 0.7878 0.1604 0.0518 H 0 0 0 0 0 0 1.3914 1.7911 0.1182 H 0 0 0 0 0 0 1.4984 2.5664 5.6665 H 0 0 0 0 0 0 1.4119 0.8694 7.4947 H 0 0 0 0 0 0 0.3164 -1.3284 7.1018 H 0 0 0 0 0 0 -0.7027 -1.8442 4.8774 H 0 0 0 0 0 0 -0.4721 3.5235 -0.0046 H 0 0 0 0 0 0 0.1707 5.4197 0.7065 H 0 0 0 0 0 0 -0.0228 7.8470 0.2156 H 0 0 0 0 0 0 -4.2552 7.6942 0.9720 H 0 0 0 0 0 0 -4.0868 5.2530 1.4700 H 0 0 0 0 0 0 -4.1359 9.9029 2.1921 H 0 0 0 0 0 0 -3.1211 9.8220 3.5967 H 0 0 0 0 0 0 -4.7714 11.8514 3.2770 H 0 0 0 0 0 0 -3.6576 12.4500 2.0841 H 0 0 0 0 0 0 -3.0882 11.9549 5.0556 H 0 0 0 0 0 0 -3.3083 13.5041 4.2945 H 0 0 0 0 0 0 -0.9541 13.1514 4.6743 H 0 0 0 0 0 0 -1.2203 13.1821 2.9532 H 0 0 0 0 0 0 -1.1168 10.5371 4.5056 H 0 0 0 0 0 0 0.3263 11.3524 4.0092 H 0 0 0 0 0 0 -0.2403 9.6485 2.3552 H 0 0 0 0 0 0 -0.2346 11.2387 1.6468 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 3 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 41 1 0 0 0 4 42 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 43 1 0 0 0 12 13 1 0 0 0 12 44 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 1 0 0 0 17 18 1 0 0 0 17 47 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 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 35 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 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC04596600 > 5_S_17_7_4_6 > -34.4836 > 9.0138e-05 > 1 > 5_S_17_7_4_6 $$$$ ZINC04606803 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.1250 -5.6366 8.9186 C 0 0 0 0 0 0 0.2559 -5.3518 7.4568 C 0 0 0 0 0 0 0.9803 -6.4761 6.8291 N 0 0 0 0 0 0 2.1679 -7.0096 7.5302 C 0 0 0 0 0 0 3.2272 -5.9319 7.8201 C 0 0 0 0 0 0 0.8552 -6.6874 5.1075 S 0 0 0 0 0 0 -0.5092 -6.3072 4.7122 O 0 0 0 0 0 0 1.3855 -8.0199 4.7834 O 0 0 0 0 0 0 1.9855 -5.4513 4.4720 C 0 0 0 0 0 0 3.2990 -5.8144 4.1186 C 0 0 0 0 0 0 4.1887 -4.8333 3.6382 C 0 0 0 0 0 0 3.7639 -3.4888 3.5105 C 0 0 0 0 0 0 2.4377 -3.1409 3.8470 C 0 0 0 0 0 0 1.5488 -4.1204 4.3320 C 0 0 0 0 0 0 4.6130 -2.4735 3.0057 N 0 0 0 0 0 0 5.9277 -2.3236 3.2325 C 0 0 0 0 0 0 6.6022 -3.0817 3.9258 O 0 0 0 0 0 0 6.5941 -1.1107 2.5855 C 0 0 0 0 0 0 6.7155 -1.2805 1.1436 N 0 0 0 0 0 0 7.6150 -2.1225 0.4991 C 0 0 0 0 0 0 8.6066 -3.0121 0.9522 C 0 0 0 0 0 0 9.3667 -3.7315 0.0081 C 0 0 0 0 0 0 9.1306 -3.5560 -1.3720 C 0 0 0 0 0 0 8.1314 -2.6639 -1.8175 C 0 0 0 0 0 0 7.3581 -1.9366 -0.8892 C 0 0 0 0 0 0 6.3404 -1.0270 -1.0909 N 0 0 0 0 0 0 6.0021 -0.6882 0.1525 C 0 0 0 0 0 0 4.8878 0.2736 0.4350 C 0 0 0 0 0 0 3.8629 -0.4717 1.0845 O 0 0 0 0 0 0 2.6555 0.1540 1.2860 C 0 0 0 0 0 0 1.5188 -0.6691 1.4142 C 0 0 0 0 0 0 0.2472 -0.1088 1.6402 C 0 0 0 0 0 0 0.1025 1.2872 1.7420 C 0 0 0 0 0 0 1.2309 2.1193 1.6164 C 0 0 0 0 0 0 2.5032 1.5584 1.3899 C 0 0 0 0 0 0 -0.7514 -4.8363 9.3131 H 0 0 0 0 0 0 -0.6903 -6.5656 9.0009 H 0 0 0 0 0 0 0.7469 -5.7118 9.5674 H 0 0 0 0 0 0 0.8502 -4.4411 7.3787 H 0 0 0 0 0 0 -0.6623 -5.1634 6.8993 H 0 0 0 0 0 0 1.8542 -7.4885 8.4577 H 0 0 0 0 0 0 2.6148 -7.8064 6.9344 H 0 0 0 0 0 0 3.5562 -5.4308 6.9108 H 0 0 0 0 0 0 2.8614 -5.1707 8.5081 H 0 0 0 0 0 0 4.1087 -6.3807 8.2786 H 0 0 0 0 0 0 3.6175 -6.8415 4.2224 H 0 0 0 0 0 0 5.1938 -5.1242 3.3664 H 0 0 0 0 0 0 2.0964 -2.1204 3.7518 H 0 0 0 0 0 0 0.5341 -3.8635 4.5990 H 0 0 0 0 0 0 4.1745 -1.7468 2.4531 H 0 0 0 0 0 0 7.5933 -0.9815 3.0039 H 0 0 0 0 0 0 6.0365 -0.2066 2.8261 H 0 0 0 0 0 0 8.7717 -3.1490 2.0114 H 0 0 0 0 0 0 10.1296 -4.4226 0.3419 H 0 0 0 0 0 0 9.7157 -4.1117 -2.0923 H 0 0 0 0 0 0 7.9440 -2.5302 -2.8715 H 0 0 0 0 0 0 4.5242 0.7003 -0.5018 H 0 0 0 0 0 0 5.2631 1.0845 1.0596 H 0 0 0 0 0 0 1.6191 -1.7416 1.3259 H 0 0 0 0 0 0 -0.6177 -0.7505 1.7300 H 0 0 0 0 0 0 -0.8734 1.7193 1.9132 H 0 0 0 0 0 0 1.1196 3.1913 1.6945 H 0 0 0 0 0 0 3.3456 2.2279 1.3076 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 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 5 45 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 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC04606803 > -1.73287 > 7.6787e-05 > 1 $$$$ ZINC04606832 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.1575 4.0643 -2.3839 C 0 0 0 0 0 0 -0.2166 3.6448 -0.9571 C 0 0 0 0 0 0 -0.6577 4.7797 -0.1601 N 0 0 0 0 0 0 0.1504 5.5966 0.6235 C 0 0 0 0 0 0 1.5342 5.6292 0.8867 C 0 0 0 0 0 0 2.0405 6.6156 1.7602 C 0 0 0 0 0 0 1.1590 7.5477 2.3502 C 0 0 0 0 0 0 -0.2246 7.5084 2.0865 C 0 0 0 0 0 0 -0.7466 6.5337 1.2171 C 0 0 0 0 0 0 -2.0458 6.3075 0.8120 N 0 0 0 0 0 0 -1.9151 5.2677 -0.0103 C 0 0 0 0 0 0 -3.1014 4.6558 -0.6797 C 0 0 0 0 0 0 -3.8220 3.6667 0.2478 C 0 0 0 0 0 0 -5.0247 3.0226 -0.4337 C 0 0 0 0 0 0 -4.9073 2.6053 -1.5833 O 0 0 0 0 0 0 -6.1467 2.9387 0.3024 N 0 0 0 0 0 0 -7.4169 2.4029 -0.0464 C 0 0 0 0 0 0 -8.3044 2.1077 1.0108 C 0 0 0 0 0 0 -9.5867 1.5896 0.7457 C 0 0 0 0 0 0 -10.0005 1.3628 -0.5800 C 0 0 0 0 0 0 -9.1270 1.6739 -1.6425 C 0 0 0 0 0 0 -7.8437 2.1910 -1.3801 C 0 0 0 0 0 0 -11.2568 0.8651 -0.8133 O 0 0 0 0 0 0 -11.3634 -0.2743 -1.5693 C 0 0 0 0 0 0 -10.7034 -1.4643 -1.1929 C 0 0 0 0 0 0 -10.8318 -2.6248 -1.9812 C 0 0 0 0 0 0 -11.6249 -2.6016 -3.1451 C 0 0 0 0 0 0 -12.2911 -1.4180 -3.5187 C 0 0 0 0 0 0 -12.1617 -0.2578 -2.7301 C 0 0 0 0 0 0 1.7919 8.8111 3.4510 S 0 0 0 0 0 0 0.7185 9.1938 4.3794 O 0 0 0 0 0 0 3.1111 8.3868 3.9405 O 0 0 0 0 0 0 2.0398 10.1377 2.3722 N 0 0 0 0 0 0 0.8570 10.8424 1.8648 C 0 0 0 0 0 0 3.1586 10.0489 1.4277 C 0 0 0 0 0 0 0.4936 3.2051 -2.9651 H 0 0 0 0 0 0 0.9639 4.7983 -2.3814 H 0 0 0 0 0 0 -0.6924 4.5038 -2.9068 H 0 0 0 0 0 0 -0.9962 2.8824 -0.9704 H 0 0 0 0 0 0 0.6426 3.1870 -0.4654 H 0 0 0 0 0 0 2.1935 4.9077 0.4289 H 0 0 0 0 0 0 3.0964 6.6680 1.9929 H 0 0 0 0 0 0 -0.8791 8.2224 2.5622 H 0 0 0 0 0 0 -3.7839 5.4570 -0.9665 H 0 0 0 0 0 0 -2.7999 4.1772 -1.6115 H 0 0 0 0 0 0 -3.1366 2.8744 0.5493 H 0 0 0 0 0 0 -4.1302 4.1825 1.1581 H 0 0 0 0 0 0 -6.0643 3.2706 1.2499 H 0 0 0 0 0 0 -8.0110 2.2702 2.0375 H 0 0 0 0 0 0 -10.2585 1.3632 1.5605 H 0 0 0 0 0 0 -9.4410 1.5155 -2.6638 H 0 0 0 0 0 0 -7.2096 2.4246 -2.2219 H 0 0 0 0 0 0 -10.0956 -1.4847 -0.3001 H 0 0 0 0 0 0 -10.3219 -3.5322 -1.6919 H 0 0 0 0 0 0 -11.7238 -3.4917 -3.7498 H 0 0 0 0 0 0 -12.9023 -1.3994 -4.4093 H 0 0 0 0 0 0 -12.6736 0.6497 -3.0147 H 0 0 0 0 0 0 0.1584 11.0441 2.6779 H 0 0 0 0 0 0 1.1360 11.7978 1.4204 H 0 0 0 0 0 0 0.3463 10.2392 1.1137 H 0 0 0 0 0 0 2.9330 9.3325 0.6371 H 0 0 0 0 0 0 3.3651 11.0199 0.9775 H 0 0 0 0 0 0 4.0624 9.7199 1.9423 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 3 1 0 0 0 2 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 43 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 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 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 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 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 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC04606832 > -26.8255 > 0.00013206 > 1 $$$$ ZINC04608252 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.1832 11.6208 1.4292 C 0 0 0 0 0 0 -2.0238 10.4364 1.5538 N 0 0 0 0 0 0 -2.4968 10.0798 2.7680 C 0 0 0 0 0 0 -3.8529 9.7200 2.9306 C 0 0 0 0 0 0 -4.3457 9.3376 4.1931 C 0 0 0 0 0 0 -3.4879 9.3188 5.3087 C 0 0 0 0 0 0 -2.1377 9.6882 5.1602 C 0 0 0 0 0 0 -1.6455 10.0697 3.8968 C 0 0 0 0 0 0 -2.3204 9.5613 0.0770 S 0 0 0 0 0 0 -1.1457 9.8078 -0.7736 O 0 0 0 0 0 0 -3.6719 9.9472 -0.3549 O 0 0 0 0 0 0 -2.3080 7.8431 0.5878 C 0 0 0 0 0 0 -3.5156 7.1286 0.7003 C 0 0 0 0 0 0 -3.4921 5.7850 1.1259 C 0 0 0 0 0 0 -2.2663 5.1484 1.4274 C 0 0 0 0 0 0 -1.0589 5.8823 1.3196 C 0 0 0 0 0 0 -1.0806 7.2269 0.8956 C 0 0 0 0 0 0 -2.2702 3.7224 1.8993 C 0 0 0 0 0 0 -3.2223 3.2660 2.5224 O 0 0 0 0 0 0 -1.2077 2.9974 1.5263 N 0 0 0 0 0 0 -0.9181 1.6055 1.8824 C 0 0 1 0 0 0 -1.6818 0.9856 1.4078 H 0 0 0 0 0 0 0.4610 1.1788 1.3503 C 0 0 0 0 0 0 0.5515 1.1518 -0.1829 C 0 0 0 0 0 0 2.2345 0.7633 -0.7293 S 0 0 0 0 0 0 1.9824 0.7091 -2.5238 C 0 0 0 0 0 0 -1.0308 1.3741 3.3654 C 0 0 0 0 0 0 -0.6239 2.2941 4.2619 N 0 0 0 0 0 0 -0.3053 3.2159 4.0245 H 0 0 0 0 0 0 -0.8225 1.7518 5.5176 C 0 0 0 0 0 0 -0.6215 2.2165 6.8291 C 0 0 0 0 0 0 -0.9355 1.3653 7.9081 C 0 0 0 0 0 0 -1.4411 0.0698 7.6658 C 0 0 0 0 0 0 -1.6379 -0.3851 6.3436 C 0 0 0 0 0 0 -1.3346 0.4490 5.2484 C 0 0 0 0 0 0 -1.4375 0.2198 3.8873 N 0 0 0 0 0 0 -1.4079 12.1429 0.4978 H 0 0 0 0 0 0 -1.3447 12.3264 2.2449 H 0 0 0 0 0 0 -0.1306 11.3385 1.4088 H 0 0 0 0 0 0 -4.5293 9.7433 2.0881 H 0 0 0 0 0 0 -5.3845 9.0626 4.3046 H 0 0 0 0 0 0 -3.8670 9.0259 6.2776 H 0 0 0 0 0 0 -1.4785 9.6781 6.0159 H 0 0 0 0 0 0 -0.6049 10.3417 3.7993 H 0 0 0 0 0 0 -4.4515 7.6167 0.4689 H 0 0 0 0 0 0 -4.4209 5.2390 1.2244 H 0 0 0 0 0 0 -0.1099 5.4325 1.5717 H 0 0 0 0 0 0 -0.1678 7.7993 0.8112 H 0 0 0 0 0 0 -0.5282 3.4677 0.9541 H 0 0 0 0 0 0 0.6826 0.1765 1.7219 H 0 0 0 0 0 0 1.2338 1.8264 1.7657 H 0 0 0 0 0 0 -0.1359 0.4059 -0.5845 H 0 0 0 0 0 0 0.2670 2.1135 -0.6099 H 0 0 0 0 0 0 2.9222 0.4812 -3.0272 H 0 0 0 0 0 0 1.2576 -0.0619 -2.7863 H 0 0 0 0 0 0 1.6200 1.6694 -2.8911 H 0 0 0 0 0 0 -0.2356 3.2072 7.0115 H 0 0 0 0 0 0 -0.7903 1.7037 8.9254 H 0 0 0 0 0 0 -1.6808 -0.5787 8.4973 H 0 0 0 0 0 0 -2.0251 -1.3731 6.1515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 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 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 36 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 M END > ZINC04608252 > 21_S_20_27_23_22 > -35.3651 > 7.62607e-05 > 1 > 21_S_20_27_23_22 $$$$ ZINC04618388 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -0.3986 -5.0520 1.7066 C 0 0 0 0 0 0 -0.0844 -4.0136 0.7308 N 0 0 0 0 0 0 0.4401 -4.2883 -0.5433 C 0 0 0 0 0 0 0.7571 -5.5280 -1.1282 C 0 0 0 0 0 0 1.2797 -5.5183 -2.4414 C 0 0 0 0 0 0 1.4728 -4.2966 -3.1330 C 0 0 0 0 0 0 1.1465 -3.0633 -2.5238 C 0 0 0 0 0 0 0.6272 -3.0922 -1.2168 C 0 0 0 0 0 0 0.2001 -2.0252 -0.3252 C 0 0 0 0 0 0 0.2034 -0.6965 -0.5571 C 0 0 0 0 0 0 -0.2239 0.2928 0.3136 N 0 0 0 0 0 0 -0.0112 1.6398 0.0528 N 0 0 0 0 0 0 0.0259 2.5341 1.0479 C 0 0 0 0 0 0 -0.1283 2.2217 2.2268 O 0 0 0 0 0 0 0.3075 3.9863 0.6687 C 0 0 0 0 0 0 1.5637 4.1076 -0.0606 N 0 0 0 0 0 0 1.7031 4.3144 -1.4279 C 0 0 0 0 0 0 0.7870 4.4682 -2.4865 C 0 0 0 0 0 0 1.2762 4.6562 -3.7949 C 0 0 0 0 0 0 2.6664 4.6879 -4.0332 C 0 0 0 0 0 0 3.5770 4.5334 -2.9660 C 0 0 0 0 0 0 3.1098 4.3451 -1.6492 C 0 0 0 0 0 0 3.8044 4.1649 -0.4720 N 0 0 0 0 0 0 2.8298 4.0281 0.4279 C 0 0 0 0 0 0 3.1320 3.7987 1.8836 C 0 0 0 0 0 0 2.7965 4.9862 2.7722 C 0 0 0 0 0 0 1.9094 4.8338 3.8551 C 0 0 0 0 0 0 1.5966 5.9357 4.6709 C 0 0 0 0 0 0 2.1691 7.2076 4.4182 C 0 0 0 0 0 0 3.0645 7.3640 3.3344 C 0 0 0 0 0 0 3.3748 6.2465 2.5196 C 0 0 0 0 0 0 3.5913 8.6232 3.1323 O 0 0 0 0 0 0 4.4777 8.8187 2.0410 C 0 0 0 0 0 0 1.9020 8.3284 5.1774 O 0 0 0 0 0 0 1.0183 8.2037 6.2809 C 0 0 0 0 0 0 -0.2424 -2.6824 0.9079 C 0 0 0 0 0 0 -0.6773 -2.1454 1.9293 O 0 0 0 0 0 0 0.4995 -5.6161 1.9579 H 0 0 0 0 0 0 -0.8026 -4.6355 2.6307 H 0 0 0 0 0 0 -1.1380 -5.7408 1.2985 H 0 0 0 0 0 0 0.6090 -6.4569 -0.5969 H 0 0 0 0 0 0 1.5350 -6.4517 -2.9224 H 0 0 0 0 0 0 1.8740 -4.3074 -4.1362 H 0 0 0 0 0 0 1.2930 -2.1300 -3.0473 H 0 0 0 0 0 0 0.5477 -0.3179 -1.5085 H 0 0 0 0 0 0 -0.4653 0.0587 1.2780 H 0 0 0 0 0 0 0.1451 1.8956 -0.9113 H 0 0 0 0 0 0 -0.5117 4.3648 0.0580 H 0 0 0 0 0 0 0.3398 4.6122 1.5595 H 0 0 0 0 0 0 -0.2763 4.4560 -2.3038 H 0 0 0 0 0 0 0.5869 4.7825 -4.6198 H 0 0 0 0 0 0 3.0373 4.8348 -5.0387 H 0 0 0 0 0 0 4.6413 4.5572 -3.1424 H 0 0 0 0 0 0 2.6117 2.9038 2.2242 H 0 0 0 0 0 0 4.1956 3.5829 1.9923 H 0 0 0 0 0 0 1.4552 3.8737 4.0607 H 0 0 0 0 0 0 0.9091 5.7775 5.4868 H 0 0 0 0 0 0 4.0549 6.3331 1.6855 H 0 0 0 0 0 0 5.3752 8.2070 2.1419 H 0 0 0 0 0 0 3.9933 8.5984 1.0888 H 0 0 0 0 0 0 4.7919 9.8620 2.0167 H 0 0 0 0 0 0 0.0218 7.8965 5.9609 H 0 0 0 0 0 0 1.3981 7.4951 7.0180 H 0 0 0 0 0 0 0.9218 9.1710 6.7737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 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 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 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 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 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 50 1 0 0 0 19 20 1 0 0 0 19 51 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 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 M END > ZINC04618388 > 55.2737 > 8.11709e-05 > 1 $$$$ ZINC04622813 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 7.5447 0.0637 5.1745 C 0 0 0 0 0 0 6.0742 -0.2126 4.8407 C 0 0 0 0 0 0 5.3473 -0.6370 6.0473 N 0 0 0 0 0 0 5.2154 -2.0841 6.2881 C 0 0 0 0 0 0 4.2026 -2.7460 5.3396 C 0 0 0 0 0 0 4.4085 0.5072 6.9522 S 0 0 0 0 0 0 5.0035 1.8332 6.7309 O 0 0 0 0 0 0 4.2322 -0.0319 8.3084 O 0 0 0 0 0 0 2.8281 0.4606 6.1103 C 0 0 0 0 0 0 1.7500 -0.2638 6.6649 C 0 0 0 0 0 0 0.5119 -0.3068 5.9881 C 0 0 0 0 0 0 0.3775 0.3851 4.7682 C 0 0 0 0 0 0 1.4593 1.1265 4.2057 C 0 0 0 0 0 0 2.6858 1.1568 4.8936 C 0 0 0 0 0 0 1.0952 1.7135 3.0109 N 0 0 0 0 0 0 -0.1776 1.3431 2.8837 C 0 0 0 0 0 0 -0.6673 0.5459 3.8644 N 0 0 0 0 0 0 -2.0013 -0.0221 3.9638 C 0 0 0 0 0 0 -0.9944 1.7468 1.7007 C 0 0 0 0 0 0 -0.7131 0.8472 0.4887 C 0 0 0 0 0 0 -1.5724 1.2311 -0.7110 C 0 0 0 0 0 0 -2.7798 1.3918 -0.5522 O 0 0 0 0 0 0 -0.9273 1.3628 -1.8809 N 0 0 0 0 0 0 -1.4140 1.7091 -3.1707 C 0 0 0 0 0 0 -2.7781 1.9263 -3.4794 C 0 0 0 0 0 0 -3.1287 2.2617 -4.7951 C 0 0 0 0 0 0 -2.1732 2.3932 -5.8401 C 0 0 0 0 0 0 -0.8189 2.1692 -5.5075 C 0 0 0 0 0 0 -0.4318 1.8280 -4.1840 C 0 0 0 0 0 0 0.8770 1.5962 -3.8063 O 0 0 0 0 0 0 1.8961 1.7348 -4.7864 C 0 0 0 0 0 0 -2.9294 2.7455 -7.0334 C 0 0 0 0 0 0 -2.6487 3.0218 -8.3918 C 0 0 0 0 0 0 -3.6878 3.3391 -9.2939 C 0 0 0 0 0 0 -5.0289 3.3866 -8.8570 C 0 0 0 0 0 0 -5.3400 3.1162 -7.5105 C 0 0 0 0 0 0 -4.2940 2.8025 -6.6277 C 0 0 0 0 0 0 -4.3956 2.5096 -5.2834 O 0 0 0 0 0 0 7.6340 0.8476 5.9278 H 0 0 0 0 0 0 8.0403 -0.8278 5.5591 H 0 0 0 0 0 0 8.0895 0.3926 4.2895 H 0 0 0 0 0 0 6.0027 -0.9702 4.0615 H 0 0 0 0 0 0 5.6156 0.6898 4.4363 H 0 0 0 0 0 0 6.1931 -2.5541 6.1776 H 0 0 0 0 0 0 4.9167 -2.2527 7.3236 H 0 0 0 0 0 0 4.1146 -3.8100 5.5602 H 0 0 0 0 0 0 3.2094 -2.3118 5.4442 H 0 0 0 0 0 0 4.4969 -2.6562 4.2947 H 0 0 0 0 0 0 1.8895 -0.7793 7.6064 H 0 0 0 0 0 0 -0.3198 -0.8557 6.4018 H 0 0 0 0 0 0 3.5150 1.7235 4.5020 H 0 0 0 0 0 0 -2.2754 -0.5005 3.0229 H 0 0 0 0 0 0 -2.0408 -0.7704 4.7550 H 0 0 0 0 0 0 -2.7208 0.7659 4.1886 H 0 0 0 0 0 0 -0.7551 2.7826 1.4564 H 0 0 0 0 0 0 -2.0538 1.7389 1.9587 H 0 0 0 0 0 0 -0.9276 -0.1915 0.7407 H 0 0 0 0 0 0 0.3463 0.8984 0.2340 H 0 0 0 0 0 0 0.0716 1.2176 -1.8620 H 0 0 0 0 0 0 -3.5632 1.8437 -2.7446 H 0 0 0 0 0 0 -0.0941 2.2673 -6.2996 H 0 0 0 0 0 0 1.7642 1.0231 -5.6026 H 0 0 0 0 0 0 1.9270 2.7479 -5.1899 H 0 0 0 0 0 0 2.8649 1.5340 -4.3291 H 0 0 0 0 0 0 -1.6275 2.9895 -8.7411 H 0 0 0 0 0 0 -3.4542 3.5476 -10.3282 H 0 0 0 0 0 0 -5.8176 3.6304 -9.5542 H 0 0 0 0 0 0 -6.3605 3.1481 -7.1586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 5 48 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 49 1 0 0 0 11 12 1 0 0 0 11 50 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 51 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 52 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 20 58 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 26 38 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 31 64 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 36 2 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 36 68 1 0 0 0 37 38 1 0 0 0 M END > ZINC04622813 > -31.79 > 8.06964e-05 > 1 $$$$ ZINC04627903 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 1.8671 -0.0079 1.5692 C 0 0 0 0 0 0 0.5189 0.5972 1.9912 C 0 0 0 0 0 0 0.2886 0.4397 3.4973 C 0 0 0 0 0 0 0.5068 1.9956 1.7268 O 0 0 0 0 0 0 0.2918 2.4599 0.4455 C 0 0 0 0 0 0 0.0292 1.6405 -0.6801 C 0 0 0 0 0 0 -0.1777 2.2167 -1.9476 C 0 0 0 0 0 0 -0.1188 3.6121 -2.1109 C 0 0 0 0 0 0 0.1400 4.4433 -1.0013 C 0 0 0 0 0 0 0.3374 3.8571 0.2692 C 0 0 0 0 0 0 0.2155 5.7849 -1.1570 N 0 0 0 0 0 0 1.4270 6.4950 -1.1446 C 0 0 0 0 0 0 1.5817 7.7833 -1.1172 N 0 0 0 0 0 0 0.5124 8.6859 -1.0788 C 0 0 0 0 0 0 0.7945 10.0543 -0.8911 C 0 0 0 0 0 0 -0.2691 10.9771 -0.8504 C 0 0 0 0 0 0 -1.5632 10.6217 -0.9841 N 0 0 0 0 0 0 -1.8374 9.3102 -1.1682 C 0 0 0 0 0 0 -0.8354 8.3269 -1.2229 C 0 0 0 0 0 0 -1.2641 6.6383 -1.4752 S 0 0 0 0 0 0 -1.5615 6.4217 -2.9004 O 0 0 0 0 0 0 -2.2156 6.2228 -0.4326 O 0 0 0 0 0 0 2.5680 5.6967 -1.1633 N 0 0 0 0 0 0 3.8690 6.0919 -0.6289 C 0 0 2 0 0 0 4.1114 7.1001 -0.9701 H 0 0 0 0 0 0 4.9538 5.1306 -1.1652 C 0 0 0 0 0 0 4.6502 3.6625 -1.0795 C 0 0 0 0 0 0 4.9896 2.8452 -0.0579 C 0 0 0 0 0 0 4.5338 1.5690 -0.3191 N 0 0 0 0 0 0 4.6770 0.7986 0.3188 H 0 0 0 0 0 0 3.8820 1.4941 -1.5316 C 0 0 0 0 0 0 3.9391 2.8258 -2.0431 C 0 0 0 0 0 0 3.3351 3.0560 -3.3019 C 0 0 0 0 0 0 2.7111 2.0123 -4.0160 C 0 0 0 0 0 0 2.6742 0.7086 -3.4835 C 0 0 0 0 0 0 3.2617 0.4453 -2.2325 C 0 0 0 0 0 0 3.8515 6.0934 0.9100 C 0 0 0 0 0 0 2.9923 5.5293 1.5886 O 0 0 0 0 0 0 4.9083 6.7526 1.3986 O 0 0 0 0 0 0 5.0589 6.8617 2.8027 C 0 0 0 0 0 0 2.6915 0.4884 2.0816 H 0 0 0 0 0 0 1.9123 -1.0703 1.8089 H 0 0 0 0 0 0 2.0376 0.0952 0.4990 H 0 0 0 0 0 0 -0.3055 0.0945 1.4847 H 0 0 0 0 0 0 -0.6663 0.8774 3.7898 H 0 0 0 0 0 0 0.2752 -0.6105 3.7890 H 0 0 0 0 0 0 1.0697 0.9395 4.0708 H 0 0 0 0 0 0 -0.0170 0.5658 -0.6027 H 0 0 0 0 0 0 -0.3751 1.5845 -2.8008 H 0 0 0 0 0 0 -0.2755 4.0414 -3.0911 H 0 0 0 0 0 0 0.5326 4.4835 1.1287 H 0 0 0 0 0 0 1.8124 10.3969 -0.7780 H 0 0 0 0 0 0 -0.0739 12.0295 -0.7062 H 0 0 0 0 0 0 -2.8785 9.0439 -1.2769 H 0 0 0 0 0 0 2.4443 4.6967 -1.0803 H 0 0 0 0 0 0 5.1493 5.3597 -2.2131 H 0 0 0 0 0 0 5.8999 5.3164 -0.6539 H 0 0 0 0 0 0 5.5260 3.1639 0.8254 H 0 0 0 0 0 0 3.3581 4.0496 -3.7252 H 0 0 0 0 0 0 2.2603 2.2142 -4.9772 H 0 0 0 0 0 0 2.1965 -0.0880 -4.0350 H 0 0 0 0 0 0 3.2371 -0.5521 -1.8200 H 0 0 0 0 0 0 5.1444 5.8761 3.2622 H 0 0 0 0 0 0 5.9604 7.4273 3.0376 H 0 0 0 0 0 0 4.2065 7.3788 3.2454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 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 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 51 1 0 0 0 11 20 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 37 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 40 63 1 0 0 0 40 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC04627903 > 24_R_23_37_26_25 > -39.2917 > 0.000114823 > 1 > 24_R_23_37_26_25 $$$$ ZINC04633336 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -1.6159 1.7404 1.4503 C 0 0 0 0 0 0 -0.4351 2.3402 0.7142 C 0 0 0 0 0 0 0.5180 1.4996 0.1048 C 0 0 0 0 0 0 1.6194 2.0585 -0.5699 C 0 0 0 0 0 0 1.7686 3.4563 -0.6427 C 0 0 0 0 0 0 0.8127 4.3066 -0.0455 C 0 0 0 0 0 0 -0.2818 3.7404 0.6422 C 0 0 0 0 0 0 0.9221 5.6455 -0.1056 N 0 0 0 0 0 0 1.6306 6.6300 -1.3291 S 0 0 0 0 0 0 1.0632 7.9662 -1.1005 O 0 0 0 0 0 0 3.0785 6.3847 -1.2663 O 0 0 0 0 0 0 0.9586 5.9613 -2.8468 C 0 0 0 0 0 0 1.7562 5.1570 -3.6797 C 0 0 0 0 0 0 1.2053 4.6200 -4.8582 C 0 0 0 0 0 0 -0.1414 4.8884 -5.2000 C 0 0 0 0 0 0 -0.9390 5.7103 -4.3671 C 0 0 0 0 0 0 -0.3775 6.2437 -3.1813 C 0 0 0 0 0 0 -2.2398 5.9441 -4.7723 O 0 0 0 0 0 0 -3.0561 6.7787 -3.9633 C 0 0 0 0 0 0 -0.7230 4.4025 -6.3131 N 0 0 0 0 0 0 -0.1994 3.5421 -7.2710 C 0 0 0 0 0 0 -0.7036 3.2830 -8.4966 C 0 0 0 0 0 0 -1.8646 3.8218 -9.1761 C 0 0 0 0 0 0 -2.6796 4.8171 -8.7849 C 0 0 0 0 0 0 -1.9627 3.1456 -10.3598 N 0 0 0 0 0 0 -2.3679 3.5542 -11.1897 H 0 0 0 0 0 0 -0.8816 2.2884 -10.4952 N 0 0 0 0 0 0 -0.0947 2.3093 -9.3980 C 0 0 0 0 0 0 0.9205 1.6347 -9.2212 O 0 0 0 0 0 0 -0.7194 1.4928 -11.6573 C 0 0 0 0 0 0 -0.8636 0.0936 -11.5390 C 0 0 0 0 0 0 -0.7713 -0.7322 -12.6737 C 0 0 0 0 0 0 -0.5403 -0.1635 -13.9391 C 0 0 0 0 0 0 -0.3896 1.2317 -14.0728 C 0 0 0 0 0 0 -0.4722 2.0733 -12.9310 C 0 0 0 0 0 0 -0.2882 3.4680 -13.0966 C 0 0 0 0 0 0 -0.0486 4.0143 -14.3721 C 0 0 0 0 0 0 0.0155 3.1742 -15.4984 C 0 0 0 0 0 0 -0.1515 1.7852 -15.3481 C 0 0 0 0 0 0 -1.3718 1.6030 2.5040 H 0 0 0 0 0 0 -2.4897 2.3889 1.3811 H 0 0 0 0 0 0 -1.8849 0.7702 1.0313 H 0 0 0 0 0 0 0.4135 0.4250 0.1575 H 0 0 0 0 0 0 2.3558 1.4144 -1.0281 H 0 0 0 0 0 0 2.6323 3.8622 -1.1484 H 0 0 0 0 0 0 -1.0163 4.3773 1.1134 H 0 0 0 0 0 0 0.3446 6.1719 0.5281 H 0 0 0 0 0 0 2.7833 4.9557 -3.4118 H 0 0 0 0 0 0 1.8345 4.0107 -5.4879 H 0 0 0 0 0 0 -0.9402 6.8712 -2.5082 H 0 0 0 0 0 0 -4.0414 6.8701 -4.4203 H 0 0 0 0 0 0 -3.1939 6.3570 -2.9667 H 0 0 0 0 0 0 -2.6391 7.7831 -3.8772 H 0 0 0 0 0 0 -1.6661 4.7433 -6.4453 H 0 0 0 0 0 0 0.6831 3.0067 -6.9510 H 0 0 0 0 0 0 -2.5436 5.3464 -7.8557 H 0 0 0 0 0 0 -3.5076 5.1318 -9.4030 H 0 0 0 0 0 0 -1.0497 -0.3487 -10.5706 H 0 0 0 0 0 0 -0.8810 -1.8022 -12.5726 H 0 0 0 0 0 0 -0.4729 -0.8053 -14.8057 H 0 0 0 0 0 0 -0.3093 4.1358 -12.2485 H 0 0 0 0 0 0 0.0944 5.0794 -14.4850 H 0 0 0 0 0 0 0.2026 3.5933 -16.4766 H 0 0 0 0 0 0 -0.0903 1.1460 -16.2170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 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 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 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 48 1 0 0 0 14 15 1 0 0 0 14 49 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 50 1 0 0 0 18 19 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 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 24 56 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 39 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC04633336 > 46.4325 > 7.50371e-05 > 1 $$$$ ZINC04633566 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 8.1794 11.5394 3.7765 C 0 0 0 0 0 0 7.4249 10.6983 2.7416 C 0 0 0 0 0 0 8.3643 9.8064 1.9162 C 0 0 0 0 0 0 7.6166 8.9608 0.8791 C 0 0 0 0 0 0 8.7945 7.9289 -0.0645 S 0 0 0 0 0 0 9.4165 6.9461 0.8314 O 0 0 0 0 0 0 9.6099 8.8007 -0.9184 O 0 0 0 0 0 0 7.7868 7.0527 -1.1491 N 0 0 0 0 0 0 6.8534 6.1109 -0.9148 C 0 0 0 0 0 0 6.1006 5.6256 -2.0047 C 0 0 0 0 0 0 5.1126 4.6420 -1.8096 C 0 0 0 0 0 0 4.8746 4.1172 -0.5247 C 0 0 0 0 0 0 5.6113 4.6154 0.5721 C 0 0 0 0 0 0 6.6008 5.5970 0.3770 C 0 0 0 0 0 0 3.8804 3.1563 -0.3568 N 0 0 0 0 0 0 4.0736 1.9704 0.1031 C 0 0 0 0 0 0 5.3919 1.2739 0.3714 C 0 0 0 0 0 0 6.6283 1.6510 -0.2133 C 0 0 0 0 0 0 7.8227 0.9714 0.0953 C 0 0 0 0 0 0 7.8046 -0.1206 0.9799 C 0 0 0 0 0 0 6.5861 -0.5466 1.5360 C 0 0 0 0 0 0 5.3918 0.1334 1.2247 C 0 0 0 0 0 0 4.2254 -0.3341 1.7045 N 0 0 0 0 0 0 4.2761 -1.1525 2.2943 H 0 0 0 0 0 0 3.0001 0.0113 1.2699 C 0 0 0 0 0 0 2.8631 1.1540 0.4412 C 0 0 0 0 0 0 1.5692 1.5052 -0.0099 C 0 0 0 0 0 0 0.4455 0.7346 0.3462 C 0 0 0 0 0 0 0.5864 -0.4084 1.1604 C 0 0 0 0 0 0 1.8759 -0.7597 1.6291 C 0 0 0 0 0 0 -0.6007 -1.1226 1.4889 N 0 0 0 0 0 0 -0.7386 -2.3698 1.9711 C 0 0 0 0 0 0 0.1879 -3.1414 2.2014 O 0 0 0 0 0 0 -2.1685 -2.8300 2.2196 C 0 0 0 0 0 0 8.7186 10.9070 4.4827 H 0 0 0 0 0 0 8.9039 12.1990 3.2976 H 0 0 0 0 0 0 7.4915 12.1627 4.3485 H 0 0 0 0 0 0 6.8688 11.3623 2.0783 H 0 0 0 0 0 0 6.6852 10.0813 3.2535 H 0 0 0 0 0 0 8.9241 9.1451 2.5800 H 0 0 0 0 0 0 9.1071 10.4227 1.4067 H 0 0 0 0 0 0 7.0867 9.5860 0.1635 H 0 0 0 0 0 0 6.8986 8.2985 1.3566 H 0 0 0 0 0 0 8.0142 7.2270 -2.1148 H 0 0 0 0 0 0 6.2671 6.0049 -3.0020 H 0 0 0 0 0 0 4.5392 4.2839 -2.6521 H 0 0 0 0 0 0 5.4295 4.2358 1.5671 H 0 0 0 0 0 0 7.1630 5.9328 1.2349 H 0 0 0 0 0 0 6.6878 2.4638 -0.9178 H 0 0 0 0 0 0 8.7538 1.2886 -0.3529 H 0 0 0 0 0 0 8.7200 -0.6436 1.2157 H 0 0 0 0 0 0 6.5738 -1.4065 2.1895 H 0 0 0 0 0 0 1.4331 2.3764 -0.6342 H 0 0 0 0 0 0 -0.5265 1.0335 -0.0187 H 0 0 0 0 0 0 2.0204 -1.6153 2.2707 H 0 0 0 0 0 0 -1.4641 -0.6422 1.2944 H 0 0 0 0 0 0 -2.7343 -2.8438 1.2882 H 0 0 0 0 0 0 -2.1747 -3.8385 2.6345 H 0 0 0 0 0 0 -2.6673 -2.1694 2.9286 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 48 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 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 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 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 29 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC04633566 > -17.2604 > 9.34607e-05 > 1 $$$$ ZINC04633659 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 8.6209 13.8346 1.3751 C 0 0 0 0 0 0 7.6980 12.7222 0.9220 C 0 0 0 0 0 0 8.1566 11.7508 0.0100 C 0 0 0 0 0 0 7.2972 10.7191 -0.4150 C 0 0 0 0 0 0 5.9747 10.6407 0.0732 C 0 0 0 0 0 0 5.5136 11.6301 0.9739 C 0 0 0 0 0 0 6.3731 12.6624 1.3985 C 0 0 0 0 0 0 5.0719 9.5391 -0.4004 C 0 0 0 0 0 0 5.1828 9.0650 -1.5321 O 0 0 0 0 0 0 4.2000 9.0812 0.5103 N 0 0 0 0 0 0 3.3095 8.0187 0.3213 C 0 0 0 0 0 0 1.9845 8.2712 0.2002 C 0 0 0 0 0 0 0.8459 7.4205 -0.0138 C 0 0 0 0 0 0 -0.4957 7.6834 -0.0670 C 0 0 0 0 0 0 -1.1435 6.4416 -0.3249 C 0 0 0 0 0 0 -0.1563 5.5003 -0.3995 C 0 0 0 0 0 0 1.0542 6.0911 -0.2199 O 0 0 0 0 0 0 -0.1577 4.0637 -0.6462 C 0 0 0 0 0 0 -1.2149 3.4508 -1.3523 C 0 0 0 0 0 0 -1.1900 2.0679 -1.6127 C 0 0 0 0 0 0 -0.1094 1.2834 -1.1666 C 0 0 0 0 0 0 0.9583 1.8708 -0.4520 C 0 0 0 0 0 0 0.9183 3.2617 -0.1967 C 0 0 0 0 0 0 2.0949 1.0475 0.0136 N 0 3 0 0 0 0 2.0015 -0.1744 -0.0697 O 0 0 0 0 0 0 3.0847 1.6186 0.4635 O 0 5 0 0 0 0 3.8327 6.6563 0.3135 C 0 0 0 0 0 0 3.5634 5.8050 1.1563 O 0 0 0 0 0 0 4.6474 6.4183 -0.7196 N 0 0 0 0 0 0 5.2350 5.1259 -1.0475 C 0 0 0 0 0 0 4.2472 4.2607 -1.8472 C 0 0 0 0 0 0 4.8323 2.8929 -2.2366 C 0 0 0 0 0 0 3.8590 1.9965 -2.8406 N 0 0 0 0 0 0 3.8650 0.6091 -2.7592 C 0 0 0 0 0 0 2.7911 0.1590 -3.4917 C 0 0 0 0 0 0 2.1256 1.2454 -4.0503 N 0 0 0 0 0 0 2.8157 2.2978 -3.6306 C 0 0 0 0 0 0 8.5447 14.6856 0.6979 H 0 0 0 0 0 0 8.3640 14.1705 2.3801 H 0 0 0 0 0 0 9.6581 13.4984 1.3888 H 0 0 0 0 0 0 9.1669 11.7939 -0.3713 H 0 0 0 0 0 0 7.6563 9.9821 -1.1201 H 0 0 0 0 0 0 4.4969 11.6185 1.3381 H 0 0 0 0 0 0 6.0095 13.4129 2.0862 H 0 0 0 0 0 0 4.2294 9.4925 1.4290 H 0 0 0 0 0 0 1.7046 9.3130 0.2523 H 0 0 0 0 0 0 -0.9569 8.6518 0.0588 H 0 0 0 0 0 0 -2.1999 6.2515 -0.4361 H 0 0 0 0 0 0 -2.0465 4.0389 -1.7144 H 0 0 0 0 0 0 -1.9954 1.6064 -2.1657 H 0 0 0 0 0 0 -0.0938 0.2259 -1.3854 H 0 0 0 0 0 0 1.7294 3.7167 0.3570 H 0 0 0 0 0 0 4.8454 7.2081 -1.3289 H 0 0 0 0 0 0 6.1419 5.2974 -1.6279 H 0 0 0 0 0 0 5.5397 4.6107 -0.1339 H 0 0 0 0 0 0 3.3493 4.1061 -1.2505 H 0 0 0 0 0 0 3.9363 4.8006 -2.7419 H 0 0 0 0 0 0 5.6617 3.0168 -2.9334 H 0 0 0 0 0 0 5.2320 2.4022 -1.3479 H 0 0 0 0 0 0 4.6019 0.0631 -2.1883 H 0 0 0 0 0 0 2.4521 -0.8532 -3.6606 H 0 0 0 0 0 0 2.5473 3.3078 -3.9042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 48 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 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 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 37 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 37 62 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04633659 > 6.56599 > 6.38001e-05 > 1 $$$$ ZINC04633661 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.3294 -3.1984 5.1310 C 0 0 0 0 0 0 -0.0647 -4.1956 4.0194 C 0 0 0 0 0 0 0.0817 -5.5641 4.3284 C 0 0 0 0 0 0 0.3291 -6.4983 3.3065 C 0 0 0 0 0 0 0.4309 -6.0652 1.9724 C 0 0 0 0 0 0 0.2850 -4.7002 1.6595 C 0 0 0 0 0 0 0.0344 -3.7498 2.6817 C 0 0 0 0 0 0 -0.1216 -2.3988 2.4540 O 0 0 0 0 0 0 -0.0303 -1.9222 1.1187 C 0 0 0 0 0 0 -0.2434 -0.4041 1.1680 C 0 0 1 0 0 0 0.4072 0.0239 1.9333 H 0 0 0 0 0 0 0.0379 0.2717 -0.1857 C 0 0 0 0 0 0 0.1248 1.7293 -0.0959 N 0 0 0 0 0 0 1.2612 2.5410 -0.0744 C 0 0 0 0 0 0 0.8398 3.8256 -0.0768 C 0 0 0 0 0 0 -0.5475 3.8968 -0.0654 N 0 0 0 0 0 0 -0.8987 2.6127 -0.0463 C 0 0 0 0 0 0 -2.2018 2.1674 0.0391 N 0 0 0 0 0 0 -3.4564 2.8878 0.1078 C 0 0 0 0 0 0 -4.6510 1.9331 0.2183 C 0 0 0 0 0 0 -5.9880 2.6830 0.3003 C 0 0 0 0 0 0 -7.1056 1.7675 0.4168 N 0 0 0 0 0 0 -7.6535 0.9841 -0.5915 C 0 0 0 0 0 0 -8.6913 0.2799 -0.0245 C 0 0 0 0 0 0 -8.7984 0.6153 1.3225 N 0 0 0 0 0 0 -7.8300 1.5013 1.5130 C 0 0 0 0 0 0 1.8069 4.8580 -0.0829 N 0 0 0 0 0 0 3.1451 4.5649 -0.0936 C 0 0 0 0 0 0 3.9817 5.4731 -0.1119 O 0 0 0 0 0 0 3.5352 3.2419 -0.0799 N 0 0 0 0 0 0 2.6779 2.1798 -0.0532 C 0 0 0 0 0 0 3.0278 0.9984 -0.0033 O 0 0 0 0 0 0 4.9875 2.9766 -0.0792 C 0 0 0 0 0 0 1.3596 6.2537 -0.0864 C 0 0 0 0 0 0 -1.6007 -0.1958 1.5140 O 0 0 0 0 0 0 -1.2929 -2.7120 4.9779 H 0 0 0 0 0 0 -0.3422 -3.6798 6.1089 H 0 0 0 0 0 0 0.4450 -2.4311 5.1405 H 0 0 0 0 0 0 0.0054 -5.9043 5.3510 H 0 0 0 0 0 0 0.4410 -7.5460 3.5465 H 0 0 0 0 0 0 0.6216 -6.7817 1.1867 H 0 0 0 0 0 0 0.3711 -4.4110 0.6238 H 0 0 0 0 0 0 -0.7696 -2.3975 0.4712 H 0 0 0 0 0 0 0.9631 -2.1417 0.7233 H 0 0 0 0 0 0 -0.7387 0.0143 -0.9074 H 0 0 0 0 0 0 0.9574 -0.1159 -0.6191 H 0 0 0 0 0 0 -2.2384 1.2037 0.3780 H 0 0 0 0 0 0 -3.4228 3.5602 0.9663 H 0 0 0 0 0 0 -3.5468 3.5142 -0.7808 H 0 0 0 0 0 0 -4.6626 1.2620 -0.6418 H 0 0 0 0 0 0 -4.5359 1.3031 1.1019 H 0 0 0 0 0 0 -5.9947 3.3575 1.1580 H 0 0 0 0 0 0 -6.1380 3.2982 -0.5878 H 0 0 0 0 0 0 -7.2737 0.9876 -1.6024 H 0 0 0 0 0 0 -9.3635 -0.4352 -0.4772 H 0 0 0 0 0 0 -7.6432 1.9637 2.4717 H 0 0 0 0 0 0 5.4623 3.4529 -0.9386 H 0 0 0 0 0 0 5.4446 3.3880 0.8221 H 0 0 0 0 0 0 5.2585 1.9207 -0.1200 H 0 0 0 0 0 0 1.7570 6.7843 0.7798 H 0 0 0 0 0 0 1.7097 6.7631 -0.9851 H 0 0 0 0 0 0 0.2739 6.3472 -0.0576 H 0 0 0 0 0 0 -1.7650 -0.7330 2.2812 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 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 35 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 17 18 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 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 31 32 2 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC04633661 > 10_R_35_9_12_11 > -14.6803 > 5.55327e-05 > 1 > 10_R_35_9_12_11 $$$$ ZINC04633716 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -10.1719 -9.7757 -5.2256 C 0 0 0 0 0 0 -9.2734 -8.5356 -5.2662 C 0 0 0 0 0 0 -10.0845 -7.2725 -5.5984 C 0 0 0 0 0 0 -8.6888 -8.4176 -3.9731 O 0 0 0 0 0 0 -7.5434 -7.6693 -3.7955 C 0 0 0 0 0 0 -6.8415 -7.0004 -4.8283 C 0 0 0 0 0 0 -5.6787 -6.2602 -4.5385 C 0 0 0 0 0 0 -5.1900 -6.1696 -3.2198 C 0 0 0 0 0 0 -5.8843 -6.8449 -2.1918 C 0 0 0 0 0 0 -7.0470 -7.5836 -2.4806 C 0 0 0 0 0 0 -3.9871 -5.3538 -2.9658 C 0 0 0 0 0 0 -3.7564 -4.5094 -1.9311 C 0 0 0 0 0 0 -2.4533 -3.8181 -1.9245 C 0 0 0 0 0 0 -1.7202 -3.7214 -2.9073 O 0 0 0 0 0 0 -2.0990 -3.2581 -0.7672 N 0 0 0 0 0 0 -0.8557 -2.5321 -0.5322 C 0 0 0 0 0 0 -0.8795 -1.8232 0.8296 C 0 0 0 0 0 0 0.3725 -1.0496 1.0938 C 0 0 0 0 0 0 0.4572 0.2653 0.8177 N 0 0 0 0 0 0 -0.2852 0.8251 0.4329 H 0 0 0 0 0 0 1.7376 0.6679 1.1547 C 0 0 0 0 0 0 2.4246 1.8935 1.1045 C 0 0 0 0 0 0 3.7642 1.9416 1.5410 C 0 0 0 0 0 0 4.3972 0.7737 2.0185 C 0 0 0 0 0 0 3.6967 -0.4515 2.0636 C 0 0 0 0 0 0 2.3565 -0.5245 1.6329 C 0 0 0 0 0 0 1.4824 -1.5974 1.5839 N 0 0 0 0 0 0 -4.8031 -4.2862 -1.0113 N 0 0 0 0 0 0 -4.8119 -4.1805 0.3268 C 0 0 0 0 0 0 -3.8138 -4.1645 1.0454 O 0 0 0 0 0 0 -6.1621 -4.1025 0.9158 C 0 0 0 0 0 0 -6.5612 -3.9842 2.2191 C 0 0 0 0 0 0 -7.9844 -3.9656 2.2099 C 0 0 0 0 0 0 -8.3537 -4.0753 0.8994 C 0 0 0 0 0 0 -7.2564 -4.1587 0.0975 O 0 0 0 0 0 0 -10.9510 -9.6748 -4.4695 H 0 0 0 0 0 0 -10.6560 -9.9454 -6.1875 H 0 0 0 0 0 0 -9.5911 -10.6665 -4.9849 H 0 0 0 0 0 0 -8.5124 -8.7154 -6.0261 H 0 0 0 0 0 0 -9.4589 -6.3812 -5.6231 H 0 0 0 0 0 0 -10.5663 -7.3616 -6.5722 H 0 0 0 0 0 0 -10.8639 -7.1031 -4.8551 H 0 0 0 0 0 0 -7.1735 -7.0324 -5.8538 H 0 0 0 0 0 0 -5.1631 -5.7513 -5.3404 H 0 0 0 0 0 0 -5.5219 -6.8226 -1.1748 H 0 0 0 0 0 0 -7.5649 -8.0986 -1.6847 H 0 0 0 0 0 0 -3.2068 -5.4921 -3.7044 H 0 0 0 0 0 0 -2.6896 -3.4759 0.0355 H 0 0 0 0 0 0 -0.6996 -1.8018 -1.3281 H 0 0 0 0 0 0 -0.0175 -3.2299 -0.5749 H 0 0 0 0 0 0 -1.0027 -2.5570 1.6279 H 0 0 0 0 0 0 -1.7354 -1.1508 0.8936 H 0 0 0 0 0 0 1.9390 2.7846 0.7381 H 0 0 0 0 0 0 4.3109 2.8747 1.5101 H 0 0 0 0 0 0 5.4252 0.8163 2.3513 H 0 0 0 0 0 0 4.1741 -1.3482 2.4260 H 0 0 0 0 0 0 -5.7295 -4.3726 -1.4043 H 0 0 0 0 0 0 -5.8986 -3.9227 3.0707 H 0 0 0 0 0 0 -8.6530 -3.8850 3.0552 H 0 0 0 0 0 0 -9.3059 -4.1093 0.3882 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 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 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 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 47 1 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 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 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 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 M END > ZINC04633716 > -14.6709 > 6.62431e-05 > 1 $$$$ ZINC04635464 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 12.4582 7.8392 0.7159 C 0 0 0 0 0 0 10.9403 7.8066 0.9282 C 0 0 0 0 0 0 10.3789 9.1632 0.8230 N 0 0 0 0 0 0 10.2706 9.9494 2.0637 C 0 0 0 0 0 0 9.0974 9.4886 2.9434 C 0 0 0 0 0 0 9.5802 9.6741 -0.6308 S 0 0 0 0 0 0 10.1445 8.8930 -1.7403 O 0 0 0 0 0 0 9.6094 11.1439 -0.6541 O 0 0 0 0 0 0 7.8947 9.1502 -0.3729 C 0 0 0 0 0 0 6.8824 10.0934 -0.1296 C 0 0 0 0 0 0 5.5664 9.6308 0.0802 C 0 0 0 0 0 0 5.3233 8.2470 0.0311 C 0 0 0 0 0 0 6.2969 7.3412 -0.2123 N 0 0 0 0 0 0 7.5559 7.7893 -0.4220 C 0 0 0 0 0 0 4.0768 7.7814 0.2373 N 0 0 0 0 0 0 3.9529 6.4412 0.6296 N 0 0 0 0 0 0 2.8410 5.6850 0.2906 C 0 0 0 0 0 0 2.7298 4.3312 0.2557 C 0 0 0 0 0 0 1.4549 3.6535 -0.0804 C 0 0 0 0 0 0 0.2088 4.3313 -0.0748 C 0 0 0 0 0 0 -0.9797 3.6615 -0.4216 C 0 0 0 0 0 0 -0.9427 2.3037 -0.7806 C 0 0 0 0 0 0 0.2856 1.6192 -0.7836 C 0 0 0 0 0 0 1.4798 2.2890 -0.4304 C 0 0 0 0 0 0 2.7871 1.5524 -0.4218 C 0 0 0 0 0 0 2.8298 0.4212 -0.9157 O 0 0 0 0 0 0 3.8543 2.1568 0.1671 N 0 0 0 0 0 0 3.8805 3.4587 0.5919 C 0 0 0 0 0 0 4.8512 3.8850 1.2310 O 0 0 0 0 0 0 5.0423 1.3747 0.3282 C 0 0 0 0 0 0 6.1389 1.5575 -0.5456 C 0 0 0 0 0 0 7.3064 0.7871 -0.3869 C 0 0 0 0 0 0 7.3898 -0.1701 0.6446 C 0 0 0 0 0 0 6.2980 -0.3552 1.5168 C 0 0 0 0 0 0 5.1290 0.4138 1.3618 C 0 0 0 0 0 0 8.6450 -1.0010 0.8108 C 0 0 0 0 0 0 12.8804 6.8358 0.7736 H 0 0 0 0 0 0 12.7065 8.2459 -0.2654 H 0 0 0 0 0 0 12.9545 8.4526 1.4679 H 0 0 0 0 0 0 10.7036 7.3675 1.8969 H 0 0 0 0 0 0 10.4845 7.1607 0.1775 H 0 0 0 0 0 0 11.2059 9.8727 2.6190 H 0 0 0 0 0 0 10.1555 11.0051 1.8143 H 0 0 0 0 0 0 9.1991 8.4485 3.2516 H 0 0 0 0 0 0 9.0426 10.0907 3.8506 H 0 0 0 0 0 0 8.1429 9.5923 2.4293 H 0 0 0 0 0 0 7.1077 11.1491 -0.0962 H 0 0 0 0 0 0 4.7732 10.3382 0.2708 H 0 0 0 0 0 0 8.3042 7.0369 -0.6197 H 0 0 0 0 0 0 3.3895 8.4412 0.5699 H 0 0 0 0 0 0 4.8448 5.9551 0.7553 H 0 0 0 0 0 0 1.9990 6.3113 0.0442 H 0 0 0 0 0 0 0.1335 5.3706 0.2052 H 0 0 0 0 0 0 -1.9218 4.1911 -0.4118 H 0 0 0 0 0 0 -1.8530 1.7866 -1.0497 H 0 0 0 0 0 0 0.3093 0.5726 -1.0565 H 0 0 0 0 0 0 6.0919 2.2897 -1.3387 H 0 0 0 0 0 0 8.1369 0.9355 -1.0616 H 0 0 0 0 0 0 6.3512 -1.0887 2.3081 H 0 0 0 0 0 0 4.3011 0.2600 2.0385 H 0 0 0 0 0 0 8.5678 -1.9181 0.2263 H 0 0 0 0 0 0 9.5238 -0.4507 0.4737 H 0 0 0 0 0 0 8.7978 -1.2705 1.8561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 5 46 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 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 52 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 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 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 30 1 0 0 0 28 29 2 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC04635464 > 17.9044 > 8.15798e-05 > 1 $$$$