ZINC00008862 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.8465 4.6517 1.2945 C 0 0 0 0 0 0 3.8142 5.3572 0.5523 C 0 0 0 0 0 0 3.8645 5.2217 -0.8486 C 0 0 0 0 0 0 2.9461 4.3821 -1.5078 C 0 0 0 0 0 0 1.9788 3.6762 -0.7659 C 0 0 0 0 0 0 1.9307 3.8068 0.6385 C 0 0 0 0 0 0 0.9952 3.1322 1.3755 O 0 0 0 0 0 0 1.0089 1.7634 1.2851 C 0 0 0 0 0 0 2.0864 0.9837 1.7435 C 0 0 0 0 0 0 2.0898 -0.3589 1.6479 N 0 0 0 0 0 0 1.0232 -0.8985 1.0935 C 0 0 0 0 0 0 -0.0528 -0.2893 0.6326 N 0 0 0 0 0 0 -0.0610 1.0511 0.7288 C 0 0 0 0 0 0 -1.1259 1.7268 0.2635 N 0 0 0 0 0 0 -2.2984 1.2025 -0.4203 C 0 0 0 0 0 0 -1.9926 0.8803 -1.8974 C 0 0 0 0 0 0 -1.7255 2.1535 -2.7191 C 0 0 0 0 0 0 -2.8990 3.1400 -2.6067 C 0 0 0 0 0 0 -3.2092 3.4752 -1.1393 C 0 0 0 0 0 0 -3.4704 2.1972 -0.3216 C 0 0 0 0 0 0 -2.5700 4.3326 -3.2815 O 0 0 0 0 0 0 1.0340 -2.2503 0.9901 N 0 0 0 0 0 0 5.0495 6.0847 -1.7563 Cl 0 0 0 0 0 0 2.8047 4.7593 2.3684 H 0 0 0 0 0 0 4.5172 6.0048 1.0553 H 0 0 0 0 0 0 2.9834 4.2822 -2.5825 H 0 0 0 0 0 0 1.2742 3.0359 -1.2754 H 0 0 0 0 0 0 2.9553 1.4428 2.1915 H 0 0 0 0 0 0 -1.0652 2.7280 0.3785 H 0 0 0 0 0 0 -2.5853 0.2789 0.0864 H 0 0 0 0 0 0 -1.1430 0.2000 -1.9705 H 0 0 0 0 0 0 -2.8398 0.3460 -2.3292 H 0 0 0 0 0 0 -1.5520 1.8857 -3.7616 H 0 0 0 0 0 0 -0.8091 2.6267 -2.3659 H 0 0 0 0 0 0 -3.7864 2.7095 -3.0744 H 0 0 0 0 0 0 -4.0773 4.1328 -1.0837 H 0 0 0 0 0 0 -2.3787 4.0311 -0.7028 H 0 0 0 0 0 0 -4.3783 1.7179 -0.6905 H 0 0 0 0 0 0 -3.6681 2.4504 0.7208 H 0 0 0 0 0 0 -2.4723 4.1476 -4.2037 H 0 0 0 0 0 0 0.1513 -2.6950 0.8026 H 0 0 0 0 0 0 1.7176 -2.7401 1.5422 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 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 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00008862 > -138.399 > 0.000117106 > 1 > ZINC00008862-0 $$$$ ZINC00013885 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.9127 0.0358 0.6975 C 0 0 0 0 0 0 -0.2934 0.5783 0.8440 N 0 0 0 0 0 0 -0.1477 1.7598 0.1339 C 0 0 0 0 0 0 1.1563 1.8806 -0.4160 C 0 0 0 0 0 0 1.8256 0.7205 -0.0225 N 0 0 0 0 0 0 3.1958 0.3069 -0.2957 C 0 0 1 0 0 0 3.3846 -0.6420 0.2086 H 0 0 0 0 0 0 3.5032 0.1693 -1.8101 C 0 0 0 0 0 0 4.7606 1.0286 -2.0973 C 0 0 2 0 0 0 5.5999 0.3786 -2.3493 H 0 0 0 0 0 0 5.0554 1.6789 -0.7704 C 0 0 0 0 0 0 4.2210 1.2957 0.1932 C 0 0 0 0 0 0 4.5517 2.0599 -3.2178 C 0 0 0 0 0 0 5.7578 2.7590 -3.4533 O 0 0 0 0 0 0 1.6215 2.9196 -1.1685 N 0 0 0 0 0 0 0.6868 3.8420 -1.3353 C 0 0 0 0 0 0 -0.5603 3.8805 -0.8910 N 0 0 0 0 0 0 -1.0091 2.8428 -0.1494 C 0 0 0 0 0 0 -2.6813 2.9094 0.4335 S 0 0 0 0 0 0 -3.4464 4.4342 -0.1936 C 0 0 2 0 0 0 -2.7332 5.2483 -0.0594 H 0 0 0 0 0 0 -4.7173 4.7504 0.6239 C 0 0 0 0 0 0 -5.5948 5.8118 -0.0561 C 0 0 0 0 0 0 -6.0494 5.3471 -1.4512 C 0 0 0 0 0 0 -4.9100 4.7276 -2.2393 C 0 0 0 0 0 0 -3.7491 4.3406 -1.6824 C 0 0 0 0 0 0 1.0657 4.9115 -2.0769 N 0 0 0 0 0 0 1.1462 -0.9215 1.1432 H 0 0 0 0 0 0 3.6842 -0.8732 -2.0748 H 0 0 0 0 0 0 2.6626 0.5004 -2.4217 H 0 0 0 0 0 0 5.8703 2.3792 -0.6541 H 0 0 0 0 0 0 4.2595 1.6370 1.2177 H 0 0 0 0 0 0 4.2437 1.5628 -4.1387 H 0 0 0 0 0 0 3.7639 2.7670 -2.9528 H 0 0 0 0 0 0 5.6074 3.4041 -4.1282 H 0 0 0 0 0 0 -5.3062 3.8406 0.7508 H 0 0 0 0 0 0 -4.4395 5.0755 1.6271 H 0 0 0 0 0 0 -5.0280 6.7395 -0.1464 H 0 0 0 0 0 0 -6.4634 6.0398 0.5626 H 0 0 0 0 0 0 -6.4587 6.1901 -2.0089 H 0 0 0 0 0 0 -6.8453 4.6064 -1.3647 H 0 0 0 0 0 0 -5.0630 4.6017 -3.3014 H 0 0 0 0 0 0 -2.9714 3.9243 -2.3064 H 0 0 0 0 0 0 2.0549 5.0475 -2.2078 H 0 0 0 0 0 0 0.4752 5.7265 -2.0337 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00013885 > 6_S_5_12_8_7 > 9_R_13_11_8_10 > 20_R_19_26_22_21 > -47.1937 > 6.50691e-05 > 1 > 6_S_5_12_8_7 > 9_R_13_11_8_10 > 20_R_19_26_22_21 > 6_S_5_12_8_7 > 9_R_13_11_8_10 > 20_R_19_26_22_21 > ZINC00013885-1 $$$$ ZINC00024303 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.4530 0.9865 0.0975 C 0 0 0 0 0 0 1.1457 1.7549 -0.0010 C 0 0 0 0 0 0 -0.0598 1.0301 -0.1133 C 0 0 0 0 0 0 -1.2876 1.7029 -0.2288 C 0 0 0 0 0 0 -1.3174 3.1073 -0.2404 C 0 0 0 0 0 0 -0.1224 3.8494 -0.1291 C 0 0 0 0 0 0 1.1189 3.1743 0.0085 C 0 0 0 0 0 0 2.4133 3.9665 0.1326 C 0 0 0 0 0 0 3.0027 4.2424 -1.1637 N 0 0 0 0 0 0 4.1120 4.9473 -1.4694 C 0 0 0 0 0 0 4.9375 5.4814 -0.5031 C 0 0 0 0 0 0 6.1009 6.2092 -0.8720 C 0 0 0 0 0 0 6.3897 6.4143 -2.2033 C 0 0 0 0 0 0 5.5778 5.8931 -3.1644 N 0 0 0 0 0 0 4.4198 5.1416 -2.8472 C 0 0 0 0 0 0 3.8035 4.7425 -3.9591 N 0 0 0 0 0 0 4.5619 5.2406 -5.0087 C 0 0 0 0 0 0 5.6462 5.9439 -4.5508 C 0 0 0 0 0 0 6.7310 6.6540 -5.2972 C 0 0 0 0 0 0 4.1571 4.9842 -6.4256 C 0 0 0 0 0 0 6.9998 6.8064 0.1636 C 0 0 0 0 0 0 7.5980 7.8553 -0.0342 O 0 0 0 0 0 0 7.1803 6.0947 1.2664 N 0 0 0 0 0 0 -0.1989 5.3668 -0.1699 C 0 0 0 0 0 0 -2.4392 0.9990 -0.3350 F 0 0 0 0 0 0 3.1726 1.3561 -0.6341 H 0 0 0 0 0 0 2.8829 1.0902 1.0937 H 0 0 0 0 0 0 2.3057 -0.0764 -0.0956 H 0 0 0 0 0 0 -0.0547 -0.0497 -0.1173 H 0 0 0 0 0 0 -2.2689 3.6079 -0.3409 H 0 0 0 0 0 0 2.2287 4.9039 0.6573 H 0 0 0 0 0 0 3.1266 3.4208 0.7499 H 0 0 0 0 0 0 2.4782 3.9192 -1.9736 H 0 0 0 0 0 0 4.6904 5.3565 0.5453 H 0 0 0 0 0 0 7.2485 6.9877 -2.5358 H 0 0 0 0 0 0 7.7079 6.2309 -5.0613 H 0 0 0 0 0 0 6.5866 6.5745 -6.3749 H 0 0 0 0 0 0 6.7491 7.7143 -5.0427 H 0 0 0 0 0 0 3.9703 5.9183 -6.9548 H 0 0 0 0 0 0 4.9363 4.4458 -6.9646 H 0 0 0 0 0 0 3.2463 4.3872 -6.4806 H 0 0 0 0 0 0 6.7507 5.1913 1.3676 H 0 0 0 0 0 0 7.8116 6.4635 1.9594 H 0 0 0 0 0 0 0.5011 5.7683 -0.9038 H 0 0 0 0 0 0 -1.1964 5.7082 -0.4475 H 0 0 0 0 0 0 0.0400 5.7880 0.8066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00024303 > -17.0061 > 6.81053e-05 > 1 > ZINC00024303-2 $$$$ ZINC00024303 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.4363 0.9703 0.0605 C 0 0 0 0 0 0 1.1358 1.7507 -0.0433 C 0 0 0 0 0 0 -0.0696 1.0320 -0.1906 C 0 0 0 0 0 0 -1.2958 1.7087 -0.2938 C 0 0 0 0 0 0 -1.3251 3.1123 -0.2518 C 0 0 0 0 0 0 -0.1312 3.8501 -0.1050 C 0 0 0 0 0 0 1.1101 3.1697 0.0101 C 0 0 0 0 0 0 2.4043 3.9553 0.1464 C 0 0 0 0 0 0 2.9596 4.2461 -1.1650 N 0 0 0 0 0 0 4.0774 4.9424 -1.4745 C 0 0 0 0 0 0 4.9142 5.4934 -0.5176 C 0 0 0 0 0 0 6.0816 6.2116 -0.9068 C 0 0 0 0 0 0 6.3598 6.3928 -2.2479 C 0 0 0 0 0 0 5.5108 5.8345 -3.1768 N 0 0 0 0 0 0 4.4451 5.1551 -2.7981 C 0 0 0 0 0 0 4.5528 5.2055 -5.0144 C 0 0 0 0 0 0 5.6456 5.9129 -4.5485 C 0 0 0 0 0 0 6.7509 6.6227 -5.2689 C 0 0 0 0 0 0 4.2287 4.9878 -6.4610 C 0 0 0 0 0 0 6.9754 6.8542 0.1072 C 0 0 0 0 0 0 7.4926 7.9356 -0.1262 O 0 0 0 0 0 0 7.2445 6.1792 1.2191 N 0 0 0 0 0 0 -0.2176 5.3676 -0.0687 C 0 0 0 0 0 0 -2.4451 1.0107 -0.4404 F 0 0 0 0 0 0 3.1741 1.3413 -0.6508 H 0 0 0 0 0 0 2.8476 1.0485 1.0672 H 0 0 0 0 0 0 2.2811 -0.0886 -0.1506 H 0 0 0 0 0 0 -0.0694 -0.0479 -0.2251 H 0 0 0 0 0 0 -2.2789 3.6134 -0.3327 H 0 0 0 0 0 0 2.2220 4.8803 0.6945 H 0 0 0 0 0 0 3.1205 3.3909 0.7442 H 0 0 0 0 0 0 2.3689 3.8824 -1.9003 H 0 0 0 0 0 0 4.6772 5.4006 0.5370 H 0 0 0 0 0 0 7.2108 6.9689 -2.6082 H 0 0 0 0 0 0 7.7235 6.2026 -5.0104 H 0 0 0 0 0 0 6.6370 6.5390 -6.3503 H 0 0 0 0 0 0 6.7613 7.6856 -5.0243 H 0 0 0 0 0 0 4.0811 5.9360 -6.9794 H 0 0 0 0 0 0 5.0348 4.4588 -6.9710 H 0 0 0 0 0 0 3.3196 4.4002 -6.5900 H 0 0 0 0 0 0 6.9490 5.2321 1.3852 H 0 0 0 0 0 0 7.8761 6.6296 1.8689 H 0 0 0 0 0 0 0.4731 5.8173 -0.7818 H 0 0 0 0 0 0 -1.2207 5.7140 -0.3212 H 0 0 0 0 0 0 0.0170 5.7385 0.9295 H 0 0 0 0 0 0 3.8304 4.7486 -3.9063 N 0 3 0 0 0 0 2.9802 4.2051 -3.9376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 46 2 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00024303 > 13.083 > 9.12651e-05 > 1 > ZINC00024303-3 $$$$ ZINC00027351 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.7816 4.1565 0.3431 C 0 0 0 0 0 0 -3.7884 3.2578 -0.4050 C 0 0 0 0 0 0 -3.8517 1.8423 0.1445 C 0 0 0 0 0 0 -2.7521 1.1133 0.3710 C 0 0 0 0 0 0 -1.4404 1.7003 0.0766 C 0 0 0 0 0 0 -0.2604 0.9276 0.0761 C 0 0 0 0 0 0 0.9803 1.5264 -0.2156 C 0 0 0 0 0 0 1.0392 2.9039 -0.5090 C 0 0 0 0 0 0 -0.1373 3.6924 -0.5199 C 0 0 0 0 0 0 -1.3769 3.0803 -0.2319 C 0 0 0 0 0 0 -2.5089 3.8700 -0.2142 O 0 0 0 0 0 0 -0.1519 5.0428 -0.8013 O 0 0 0 0 0 0 1.0651 5.6651 -1.1841 C 0 0 0 0 0 0 2.2494 0.6936 -0.2176 C 0 0 0 0 0 0 3.0106 0.8087 -1.5289 C 0 0 0 0 0 0 2.5256 0.1812 -2.6901 C 0 0 0 0 0 0 3.1720 0.2526 -3.8671 N 0 0 0 0 0 0 4.2812 0.9621 -3.8723 C 0 0 0 0 0 0 4.8450 1.5971 -2.8590 N 0 0 0 0 0 0 4.2079 1.5233 -1.6859 C 0 0 0 0 0 0 4.7897 2.1842 -0.6822 N 0 0 0 0 0 0 4.9273 1.0394 -5.0630 N 0 0 0 0 0 0 -2.8882 -0.4804 1.0275 Cl 0 0 0 0 0 0 -4.0825 3.2544 -1.9124 C 0 0 0 0 0 0 -4.7404 5.1805 -0.0294 H 0 0 0 0 0 0 -5.8068 3.8031 0.2309 H 0 0 0 0 0 0 -4.5532 4.1882 1.4090 H 0 0 0 0 0 0 -4.8277 1.4333 0.3601 H 0 0 0 0 0 0 -0.3055 -0.1279 0.3000 H 0 0 0 0 0 0 2.0024 3.3374 -0.7285 H 0 0 0 0 0 0 1.4852 5.2046 -2.0795 H 0 0 0 0 0 0 0.8756 6.7140 -1.4115 H 0 0 0 0 0 0 1.8005 5.6305 -0.3793 H 0 0 0 0 0 0 2.8686 0.9907 0.6284 H 0 0 0 0 0 0 2.0069 -0.3573 -0.0534 H 0 0 0 0 0 0 1.6100 -0.3916 -2.6732 H 0 0 0 0 0 0 4.3811 2.2542 0.2345 H 0 0 0 0 0 0 5.6320 2.7073 -0.8654 H 0 0 0 0 0 0 4.6508 0.3777 -5.7681 H 0 0 0 0 0 0 5.8816 1.3554 -5.0382 H 0 0 0 0 0 0 -3.3531 2.6514 -2.4542 H 0 0 0 0 0 0 -5.0724 2.8508 -2.1259 H 0 0 0 0 0 0 -4.0380 4.2640 -2.3219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00027351 > -147.723 > 0.000107442 > 1 > ZINC00027351-4 $$$$ ZINC00027351 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.1261 3.3411 0.4074 C 0 0 0 0 0 0 -3.5060 3.4476 -0.9936 C 0 0 0 0 0 0 -3.3251 2.0630 -1.5950 C 0 0 0 0 0 0 -2.1457 1.4298 -1.5873 C 0 0 0 0 0 0 -0.9899 2.0941 -0.9760 C 0 0 0 0 0 0 0.2220 1.4140 -0.7390 C 0 0 0 0 0 0 1.3175 2.0918 -0.1686 C 0 0 0 0 0 0 1.1896 3.4476 0.1969 C 0 0 0 0 0 0 -0.0258 4.1394 -0.0257 C 0 0 0 0 0 0 -1.1121 3.4559 -0.6141 C 0 0 0 0 0 0 -2.2692 4.1604 -0.8715 O 0 0 0 0 0 0 -0.2098 5.4697 0.2794 O 0 0 0 0 0 0 0.7075 6.0953 1.1649 C 0 0 0 0 0 0 2.6429 1.3733 0.0103 C 0 0 0 0 0 0 3.1735 0.7434 -1.2771 C 0 0 0 0 0 0 3.6532 -0.5752 -1.2584 C 0 0 0 0 0 0 4.1922 -0.4788 -3.4799 C 0 0 0 0 0 0 3.7631 0.7710 -3.5895 N 0 3 0 0 0 0 3.2463 1.4073 -2.5175 C 0 0 0 0 0 0 2.8242 2.6688 -2.6920 N 0 0 0 0 0 0 4.7076 -1.0973 -4.5720 N 0 0 0 0 0 0 -1.9824 -0.1224 -2.3302 Cl 0 0 0 0 0 0 -4.3810 4.3098 -1.9126 C 0 0 0 0 0 0 -4.2600 4.3276 0.8527 H 0 0 0 0 0 0 -5.1026 2.8568 0.3761 H 0 0 0 0 0 0 -3.4911 2.7638 1.0798 H 0 0 0 0 0 0 -4.1898 1.5995 -2.0482 H 0 0 0 0 0 0 0.3115 0.3700 -1.0033 H 0 0 0 0 0 0 2.0329 3.9540 0.6432 H 0 0 0 0 0 0 1.6836 6.2296 0.6980 H 0 0 0 0 0 0 0.3320 7.0840 1.4293 H 0 0 0 0 0 0 0.8225 5.5292 2.0905 H 0 0 0 0 0 0 3.3978 2.0595 0.3984 H 0 0 0 0 0 0 2.5084 0.6071 0.7764 H 0 0 0 0 0 0 3.6460 -1.1698 -0.3565 H 0 0 0 0 0 0 2.2382 3.0803 -1.9748 H 0 0 0 0 0 0 2.6972 3.0682 -3.6089 H 0 0 0 0 0 0 5.0189 -2.0566 -4.4884 H 0 0 0 0 0 0 4.7533 -0.6658 -5.4815 H 0 0 0 0 0 0 -3.9301 4.4166 -2.8996 H 0 0 0 0 0 0 -5.3732 3.8770 -2.0445 H 0 0 0 0 0 0 -4.5109 5.3124 -1.5035 H 0 0 0 0 0 0 4.1485 -1.1604 -2.3555 N 0 0 0 0 0 0 3.8411 1.2355 -4.4930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 35 1 0 0 0 16 43 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 43 2 0 0 0 18 44 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M CHG 1 18 1 M END > ZINC00027351 > -118.814 > 7.17523e-05 > 1 > ZINC00027351-5 $$$$ ZINC00027351 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.9136 3.2048 0.3722 C 0 0 0 0 0 0 -3.7309 2.7357 -0.4849 C 0 0 0 0 0 0 -3.3618 1.3066 -0.1222 C 0 0 0 0 0 0 -2.0958 0.9132 0.0606 C 0 0 0 0 0 0 -1.0179 1.8947 -0.0953 C 0 0 0 0 0 0 0.3403 1.5149 -0.0996 C 0 0 0 0 0 0 1.3492 2.4843 -0.2585 C 0 0 0 0 0 0 1.0001 3.8417 -0.4061 C 0 0 0 0 0 0 -0.3598 4.2382 -0.4004 C 0 0 0 0 0 0 -1.3654 3.2567 -0.2570 C 0 0 0 0 0 0 -2.6803 3.6734 -0.2251 O 0 0 0 0 0 0 -0.7745 5.5448 -0.5452 O 0 0 0 0 0 0 0.1936 6.5787 -0.4505 C 0 0 0 0 0 0 2.8052 2.0571 -0.2919 C 0 0 0 0 0 0 3.2181 1.3880 -1.6018 C 0 0 0 0 0 0 2.4881 1.5735 -2.7882 C 0 0 0 0 0 0 3.9641 0.1963 -3.9335 C 0 0 0 0 0 0 4.7015 -0.0110 -2.8516 N 0 0 0 0 0 0 4.3489 0.5694 -1.6984 C 0 0 0 0 0 0 5.1482 0.3184 -0.6571 N 0 0 0 0 0 0 4.3603 -0.4161 -5.0897 N 0 0 0 0 0 0 -1.7493 -0.7269 0.4834 Cl 0 0 0 0 0 0 -4.0683 2.8289 -1.9799 C 0 0 0 0 0 0 -5.1893 4.2324 0.1329 H 0 0 0 0 0 0 -5.7949 2.5814 0.2184 H 0 0 0 0 0 0 -4.6647 3.1740 1.4336 H 0 0 0 0 0 0 -4.1707 0.5996 -0.0078 H 0 0 0 0 0 0 0.6121 0.4762 0.0193 H 0 0 0 0 0 0 1.7865 4.5714 -0.5243 H 0 0 0 0 0 0 0.8850 6.5551 -1.2934 H 0 0 0 0 0 0 -0.3115 7.5445 -0.4672 H 0 0 0 0 0 0 0.7556 6.5175 0.4825 H 0 0 0 0 0 0 3.4524 2.9177 -0.1150 H 0 0 0 0 0 0 2.9692 1.3718 0.5413 H 0 0 0 0 0 0 1.5988 2.1884 -2.8589 H 0 0 0 0 0 0 4.9814 0.6967 0.2626 H 0 0 0 0 0 0 5.9551 -0.2793 -0.7588 H 0 0 0 0 0 0 3.7799 -0.4140 -5.9122 H 0 0 0 0 0 0 5.1344 -1.0631 -5.0508 H 0 0 0 0 0 0 -3.2169 2.5387 -2.5955 H 0 0 0 0 0 0 -4.9057 2.1811 -2.2411 H 0 0 0 0 0 0 -4.3391 3.8485 -2.2564 H 0 0 0 0 0 0 2.8804 0.9673 -3.9333 N 0 3 0 0 0 0 2.3198 1.1330 -4.7732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 43 2 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00027351 > -93.4592 > 0.000119743 > 1 > ZINC00027351-6 $$$$ ZINC00027440 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.8447 2.6074 -1.0450 C 0 0 0 0 0 0 4.3963 2.1443 -1.2767 C 0 0 2 0 0 0 3.9511 2.8026 -2.0256 H 0 0 0 0 0 0 3.5292 2.3326 -0.0096 C 0 0 0 0 0 0 2.2595 1.4924 -0.0099 C 0 0 0 0 0 0 1.0006 2.1250 0.0276 C 0 0 0 0 0 0 -0.1774 1.3559 0.0391 C 0 0 0 0 0 0 -0.1215 -0.0537 0.0071 C 0 0 0 0 0 0 1.1461 -0.6829 -0.0343 C 0 0 0 0 0 0 2.3359 0.0784 -0.0400 C 0 0 0 0 0 0 3.6440 -0.6191 -0.0849 C 0 0 0 0 0 0 4.5776 -0.2588 -0.9075 N 0 0 0 0 0 0 4.3803 0.7606 -1.8059 N 0 0 0 0 0 0 4.3509 0.5120 -3.1391 C 0 0 0 0 0 0 4.3121 1.4042 -3.9851 O 0 0 0 0 0 0 4.3767 -0.9399 -3.6192 C 0 0 0 0 0 0 3.9532 -1.7580 0.8077 C 0 0 0 0 0 0 3.4212 -1.7704 2.1150 C 0 0 0 0 0 0 3.7075 -2.8540 2.9681 C 0 0 0 0 0 0 4.5223 -3.9130 2.5181 C 0 0 0 0 0 0 5.0547 -3.8924 1.2127 C 0 0 0 0 0 0 4.7741 -2.8135 0.3518 C 0 0 0 0 0 0 4.7906 -4.9408 3.3322 N 0 0 0 0 0 0 -1.3238 -0.7343 0.0095 O 0 0 0 0 0 0 -1.2920 -2.1536 0.0139 C 0 0 0 0 0 0 -1.3714 1.9588 0.0798 N 0 0 0 0 0 0 6.3462 1.9875 -0.3012 H 0 0 0 0 0 0 6.4231 2.5516 -1.9679 H 0 0 0 0 0 0 5.8771 3.6404 -0.6991 H 0 0 0 0 0 0 3.2871 3.3883 0.1171 H 0 0 0 0 0 0 4.1025 2.0554 0.8762 H 0 0 0 0 0 0 0.9402 3.2030 0.0549 H 0 0 0 0 0 0 1.2289 -1.7580 -0.0673 H 0 0 0 0 0 0 5.3053 -1.4241 -3.3178 H 0 0 0 0 0 0 3.5366 -1.4946 -3.2023 H 0 0 0 0 0 0 4.3073 -0.9828 -4.7060 H 0 0 0 0 0 0 2.8003 -0.9614 2.4721 H 0 0 0 0 0 0 3.2967 -2.8618 3.9671 H 0 0 0 0 0 0 5.6796 -4.6996 0.8597 H 0 0 0 0 0 0 5.1852 -2.8069 -0.6475 H 0 0 0 0 0 0 5.4677 -5.6449 3.0759 H 0 0 0 0 0 0 4.5254 -4.9179 4.3063 H 0 0 0 0 0 0 -0.8155 -2.5442 -0.8862 H 0 0 0 0 0 0 -0.7754 -2.5387 0.8941 H 0 0 0 0 0 0 -2.3124 -2.5359 0.0380 H 0 0 0 0 0 0 -2.1597 1.3450 -0.0804 H 0 0 0 0 0 0 -1.4665 2.8853 -0.3060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 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 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00027440 > 2_R_13_4_1_3 > 15.0502 > 9.15662e-05 > 1 > 2_R_13_4_1_3 > 2_R_13_4_1_3 > ZINC00027440-7 $$$$ ZINC00035353 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 10.8277 -6.0498 2.9736 C 0 0 0 0 0 0 9.4788 -6.3008 2.6603 C 0 0 0 0 0 0 8.5924 -5.2259 2.4555 C 0 0 0 0 0 0 9.0388 -3.8933 2.5595 C 0 0 0 0 0 0 10.3986 -3.6481 2.8756 C 0 0 0 0 0 0 11.2859 -4.7232 3.0810 C 0 0 0 0 0 0 8.1022 -2.9087 2.3438 O 0 0 0 0 0 0 8.5262 -1.5468 2.3851 C 0 0 0 0 0 0 7.3379 -0.6303 2.0827 C 0 0 0 0 0 0 7.4850 0.5886 2.1530 O 0 0 0 0 0 0 6.1875 -1.2521 1.7739 N 0 0 0 0 0 0 4.9713 -0.7455 1.4292 C 0 0 0 0 0 0 3.7881 -1.4565 1.3482 C 0 0 0 0 0 0 2.6709 -0.6723 0.8719 C 0 0 0 0 0 0 3.0168 0.6470 0.6700 C 0 0 0 0 0 0 4.6964 0.9288 1.0119 S 0 0 0 0 0 0 2.1693 1.8050 0.2379 C 0 0 0 0 0 0 0.7399 1.7562 0.7914 C 0 0 0 0 0 0 -0.1851 0.8091 0.0093 C 0 0 0 0 0 0 0.4765 -0.4982 -0.4626 C 0 0 0 0 0 0 1.2835 -1.2309 0.6212 C 0 0 0 0 0 0 3.7255 -2.9120 1.7061 C 0 0 0 0 0 0 4.6039 -3.7196 1.4214 O 0 0 0 0 0 0 2.6903 -3.2734 2.4541 N 0 0 0 0 0 0 11.5095 -6.8733 3.1307 H 0 0 0 0 0 0 9.1220 -7.3168 2.5755 H 0 0 0 0 0 0 7.5575 -5.4221 2.2132 H 0 0 0 0 0 0 10.7869 -2.6454 2.9673 H 0 0 0 0 0 0 12.3210 -4.5285 3.3213 H 0 0 0 0 0 0 9.3045 -1.3615 1.6435 H 0 0 0 0 0 0 8.9177 -1.2952 3.3717 H 0 0 0 0 0 0 6.2547 -2.2645 1.8017 H 0 0 0 0 0 0 2.6375 2.7264 0.5869 H 0 0 0 0 0 0 2.1587 1.8777 -0.8502 H 0 0 0 0 0 0 0.3068 2.7566 0.7567 H 0 0 0 0 0 0 0.7680 1.4835 1.8474 H 0 0 0 0 0 0 -0.5717 1.3301 -0.8677 H 0 0 0 0 0 0 -1.0559 0.5815 0.6254 H 0 0 0 0 0 0 -0.3180 -1.1581 -0.8132 H 0 0 0 0 0 0 1.1088 -0.3213 -1.3341 H 0 0 0 0 0 0 0.7095 -1.2543 1.5477 H 0 0 0 0 0 0 1.3659 -2.2676 0.2935 H 0 0 0 0 0 0 2.0275 -2.5761 2.7490 H 0 0 0 0 0 0 2.6359 -4.2313 2.7588 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00035353 > 2.1964 > 0.000109079 > 1 > ZINC00035353-8 $$$$ ZINC00036871 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.6729 2.6873 -11.9217 C 0 0 0 0 0 0 -2.5859 3.2675 -11.2421 C 0 0 0 0 0 0 -2.2279 2.6908 -10.0148 C 0 0 0 0 0 0 -2.9546 1.5765 -9.5199 C 0 0 0 0 0 0 -2.4334 1.1715 -8.3013 N 0 0 0 0 0 0 -0.5693 3.6601 -9.0881 H 0 0 0 0 0 0 -1.4248 2.0186 -8.0741 C 0 0 0 0 0 0 -1.2731 2.9371 -9.0736 N 0 0 0 0 0 0 -0.3336 2.0819 -6.7128 S 0 0 0 0 0 0 -1.0151 0.6672 -5.7992 C 0 0 0 0 0 0 -0.2360 0.4753 -4.5205 C 0 0 0 0 0 0 0.8120 -0.3376 -4.5861 N 0 0 0 0 0 0 1.4510 -0.3914 -3.4418 C 0 0 0 0 0 0 1.1764 0.2137 -2.3093 N 0 0 0 0 0 0 0.1002 0.9889 -2.3957 C 0 0 0 0 0 0 -0.6550 1.1686 -3.4704 N 0 0 0 0 0 0 -0.2756 1.6865 -1.2392 N 0 0 0 0 0 0 0.5527 1.7081 -0.0233 C 0 0 0 0 0 0 -0.2841 1.6271 1.2654 C 0 0 0 0 0 0 -1.3533 2.7222 1.3019 C 0 0 0 0 0 0 -2.2147 2.6249 0.0401 C 0 0 0 0 0 0 -1.3505 2.6915 -1.2312 C 0 0 0 0 0 0 2.5425 -1.1992 -3.4285 N 0 0 0 0 0 0 -3.9858 1.0201 -10.1567 N 0 0 0 0 0 0 -4.3288 1.5787 -11.3405 C 0 0 0 0 0 0 -4.0070 3.0777 -12.8740 H 0 0 0 0 0 0 -2.0559 4.1156 -11.6496 H 0 0 0 0 0 0 -0.9592 -0.2331 -6.4125 H 0 0 0 0 0 0 -2.0675 0.8427 -5.5730 H 0 0 0 0 0 0 1.2744 0.8915 -0.0058 H 0 0 0 0 0 0 1.1404 2.6265 -0.0305 H 0 0 0 0 0 0 -0.7585 0.6467 1.3283 H 0 0 0 0 0 0 0.3671 1.7103 2.1362 H 0 0 0 0 0 0 -0.8795 3.7032 1.3542 H 0 0 0 0 0 0 -1.9721 2.6201 2.1938 H 0 0 0 0 0 0 -2.9538 3.4267 0.0284 H 0 0 0 0 0 0 -2.7756 1.6893 0.0481 H 0 0 0 0 0 0 -0.8929 3.6770 -1.3212 H 0 0 0 0 0 0 -2.0125 2.5896 -2.0910 H 0 0 0 0 0 0 2.9001 -1.4566 -2.5245 H 0 0 0 0 0 0 2.6289 -1.8498 -4.1904 H 0 0 0 0 0 0 -5.1659 1.1193 -11.8473 H 0 0 0 0 0 0 1 25 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 2 0 0 0 5 7 2 0 0 0 6 8 1 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 28 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 M END > ZINC00036871 > -244.909 > 0.000138167 > 1 > ZINC00036871-9 $$$$ ZINC00038397 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 9.3899 -0.4553 1.1377 C 0 0 0 0 0 0 8.5222 -0.1104 -0.0442 C 0 0 0 0 0 0 8.9420 -0.3087 -1.3362 C 0 0 0 0 0 0 7.7083 0.1183 -2.4811 S 0 0 0 0 0 0 6.5925 0.5914 -1.2166 C 0 0 0 0 0 0 7.1875 0.4344 0.0229 C 0 0 0 0 0 0 6.4744 0.7770 1.2956 C 0 0 0 0 0 0 5.2960 0.5144 1.5060 O 0 0 0 0 0 0 7.1850 1.4694 2.1771 N 0 0 0 0 0 0 5.3283 1.0451 -1.4481 N 0 0 0 0 0 0 4.7156 1.3692 -2.6007 C 0 0 0 0 0 0 5.2309 1.3158 -3.7163 O 0 0 0 0 0 0 3.2652 1.8393 -2.4719 C 0 0 0 0 0 0 2.9975 2.1675 -1.1124 O 0 0 0 0 0 0 1.7048 2.4709 -0.7464 C 0 0 0 0 0 0 0.6460 2.6518 -1.6705 C 0 0 0 0 0 0 -0.6509 2.9551 -1.2163 C 0 0 0 0 0 0 -0.9013 3.0826 0.1613 C 0 0 0 0 0 0 0.1455 2.9080 1.0856 C 0 0 0 0 0 0 1.4542 2.6008 0.6380 C 0 0 0 0 0 0 2.5284 2.4225 1.4833 O 0 0 0 0 0 0 2.2716 2.2411 2.8662 C 0 0 0 0 0 0 10.2557 -0.8344 -1.8155 C 0 0 0 0 0 0 10.1065 -1.2408 0.8979 H 0 0 0 0 0 0 9.9583 0.4099 1.4778 H 0 0 0 0 0 0 8.8016 -0.8256 1.9776 H 0 0 0 0 0 0 8.1274 1.7366 1.9479 H 0 0 0 0 0 0 6.7294 1.7660 3.0239 H 0 0 0 0 0 0 4.7424 1.1746 -0.6288 H 0 0 0 0 0 0 2.6125 1.0357 -2.8159 H 0 0 0 0 0 0 3.1152 2.7097 -3.1122 H 0 0 0 0 0 0 0.8047 2.5662 -2.7343 H 0 0 0 0 0 0 -1.4533 3.0918 -1.9268 H 0 0 0 0 0 0 -1.8963 3.3178 0.5104 H 0 0 0 0 0 0 -0.0771 3.0206 2.1351 H 0 0 0 0 0 0 1.5564 1.4356 3.0388 H 0 0 0 0 0 0 3.2003 1.9697 3.3681 H 0 0 0 0 0 0 1.9029 3.1589 3.3254 H 0 0 0 0 0 0 10.3575 -1.8940 -1.5805 H 0 0 0 0 0 0 10.3538 -0.7224 -2.8958 H 0 0 0 0 0 0 11.0839 -0.2996 -1.3506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 27 1 0 0 0 9 28 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 30 1 0 0 0 13 31 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 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00038397 > -0.497103 > 4.58852e-05 > 1 > ZINC00038397-10 $$$$ ZINC00067591 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.2314 -1.3008 9.3638 C 0 0 0 0 0 0 0.7415 -2.2556 8.6940 C 0 0 0 0 0 0 1.6895 -2.9418 9.4827 C 0 0 0 0 0 0 2.6056 -3.8281 8.8855 C 0 0 0 0 0 0 2.5750 -4.0385 7.4948 C 0 0 0 0 0 0 1.6309 -3.3601 6.7019 C 0 0 0 0 0 0 0.7218 -2.4519 7.2916 C 0 0 0 0 0 0 -0.2793 -1.8068 6.5153 N 0 0 0 0 0 0 -0.1315 -1.0473 5.3978 C 0 0 0 0 0 0 1.3195 -0.5881 4.7000 S 0 0 0 0 0 0 -1.3716 -0.7228 4.9446 N 0 0 0 0 0 0 -1.7246 0.1223 3.8559 C 0 0 0 0 0 0 -1.2645 1.4582 3.7890 C 0 0 0 0 0 0 -1.6491 2.3064 2.7299 C 0 0 0 0 0 0 -2.5349 1.8141 1.7471 C 0 0 0 0 0 0 -3.0195 0.4951 1.8216 C 0 0 0 0 0 0 -2.6225 -0.3559 2.8731 C 0 0 0 0 0 0 -3.1545 -1.7777 2.9229 C 0 0 0 0 0 0 -1.1627 3.5627 2.6994 N 0 0 0 0 0 0 -1.1746 4.7396 1.4443 S 0 0 0 0 0 0 -0.3956 5.8661 1.9704 O 0 0 0 0 0 0 -2.5729 4.9021 1.0279 O 0 0 0 0 0 0 -0.2305 3.9408 0.1109 C 0 0 0 0 0 0 -1.2512 -1.6772 9.2860 H 0 0 0 0 0 0 0.0014 -1.1736 10.4213 H 0 0 0 0 0 0 -0.1835 -0.3179 8.8935 H 0 0 0 0 0 0 1.7224 -2.7911 10.5520 H 0 0 0 0 0 0 3.3316 -4.3474 9.4944 H 0 0 0 0 0 0 3.2749 -4.7201 7.0339 H 0 0 0 0 0 0 1.6129 -3.5370 5.6360 H 0 0 0 0 0 0 -1.1949 -1.8262 6.9303 H 0 0 0 0 0 0 -2.1426 -1.2356 5.3376 H 0 0 0 0 0 0 -0.5971 1.8259 4.5551 H 0 0 0 0 0 0 -2.8691 2.4397 0.9330 H 0 0 0 0 0 0 -3.7021 0.1433 1.0618 H 0 0 0 0 0 0 -3.8003 -1.9142 3.7902 H 0 0 0 0 0 0 -3.7339 -2.0169 2.0308 H 0 0 0 0 0 0 -2.3309 -2.4902 2.9840 H 0 0 0 0 0 0 -0.6643 3.8708 3.5195 H 0 0 0 0 0 0 0.7656 3.7014 0.4763 H 0 0 0 0 0 0 -0.7441 3.0378 -0.2079 H 0 0 0 0 0 0 -0.1604 4.6392 -0.7204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00067591 > -40.3487 > 0.000107663 > 1 > ZINC00067591-11 $$$$ ZINC00068253 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.6317 -6.4878 -0.6135 C 0 0 0 0 0 0 1.5086 -5.0015 -0.9681 C 0 0 0 0 0 0 0.4915 -4.2683 -0.0776 C 0 0 0 0 0 0 0.2845 -2.7884 -0.4583 C 0 0 1 0 0 0 0.0138 -2.7434 -1.5145 H 0 0 0 0 0 0 -0.8966 -2.1745 0.3256 C 0 0 0 0 0 0 -1.1867 -0.7169 -0.0820 C 0 0 0 0 0 0 0.0632 0.1245 -0.1471 C 0 0 0 0 0 0 1.2930 -0.4741 -0.2258 C 0 0 0 0 0 0 2.5802 0.6874 -0.2507 S 0 0 0 0 0 0 1.4555 2.0270 -0.1370 C 0 0 0 0 0 0 0.1506 1.5635 -0.1309 C 0 0 0 0 0 0 -1.0216 2.4990 -0.0741 C 0 0 0 0 0 0 -0.9916 3.5828 0.5017 O 0 0 0 0 0 0 -2.0829 2.1430 -0.7865 N 0 0 0 0 0 0 1.8365 3.3304 -0.0452 N 0 0 0 0 0 0 3.0159 3.9116 -0.3121 C 0 0 0 0 0 0 4.0327 3.3243 -0.6799 O 0 0 0 0 0 0 3.0353 5.3937 -0.0658 C 0 0 0 0 0 0 1.8641 6.1789 -0.1637 C 0 0 0 0 0 0 1.9613 7.5605 0.0682 C 0 0 0 0 0 0 3.1165 8.1785 0.3745 N 0 0 0 0 0 0 4.2339 7.4323 0.4552 C 0 0 0 0 0 0 4.2444 6.0459 0.2435 C 0 0 0 0 0 0 1.5648 -1.9428 -0.2671 C 0 0 0 0 0 0 0.6789 -7.0044 -0.7339 H 0 0 0 0 0 0 2.3595 -6.9822 -1.2577 H 0 0 0 0 0 0 1.9583 -6.6223 0.4182 H 0 0 0 0 0 0 1.2176 -4.9058 -2.0150 H 0 0 0 0 0 0 2.4907 -4.5365 -0.8774 H 0 0 0 0 0 0 0.7978 -4.3412 0.9671 H 0 0 0 0 0 0 -0.4649 -4.7886 -0.1468 H 0 0 0 0 0 0 -0.6591 -2.2011 1.3903 H 0 0 0 0 0 0 -1.7982 -2.7748 0.1994 H 0 0 0 0 0 0 -1.9035 -0.2919 0.6217 H 0 0 0 0 0 0 -1.6730 -0.7216 -1.0575 H 0 0 0 0 0 0 -2.0569 1.2927 -1.3236 H 0 0 0 0 0 0 -2.8729 2.7671 -0.8088 H 0 0 0 0 0 0 1.1137 3.9739 0.2502 H 0 0 0 0 0 0 0.9039 5.7556 -0.4206 H 0 0 0 0 0 0 1.0853 8.1887 0.0013 H 0 0 0 0 0 0 5.1468 7.9572 0.6953 H 0 0 0 0 0 0 5.1672 5.4868 0.3129 H 0 0 0 0 0 0 2.0523 -2.2238 0.6672 H 0 0 0 0 0 0 2.2810 -2.1603 -1.0601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00068253 > 4_S_25_6_3_5 > -45.2008 > 9.5532e-05 > 1 > 4_S_25_6_3_5 > 4_S_25_6_3_5 > ZINC00068253-12 $$$$ ZINC00068254 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.9337 1.5588 -1.2598 C 0 0 0 0 0 0 -0.0868 1.1474 -0.0500 C 0 0 0 0 0 0 -0.7413 1.5399 1.2850 C 0 0 0 0 0 0 0.0410 1.0654 2.5265 C 0 0 2 0 0 0 0.1955 -0.0118 2.4413 H 0 0 0 0 0 0 -0.7739 1.2981 3.8169 C 0 0 0 0 0 0 -0.0666 0.7749 5.0837 C 0 0 0 0 0 0 1.4034 1.1221 5.1274 C 0 0 0 0 0 0 2.0458 1.5355 3.9893 C 0 0 0 0 0 0 3.7429 1.7778 4.2485 S 0 0 0 0 0 0 3.6150 1.3022 5.9296 C 0 0 0 0 0 0 2.2994 1.0157 6.2536 C 0 0 0 0 0 0 1.9095 0.5919 7.6389 C 0 0 0 0 0 0 2.6247 -0.1008 8.3567 O 0 0 0 0 0 0 0.7832 1.1100 8.1101 N 0 0 0 0 0 0 4.6813 1.2029 6.7696 N 0 0 0 0 0 0 5.9143 1.7224 6.6705 C 0 0 0 0 0 0 6.3280 2.4004 5.7307 O 0 0 0 0 0 0 6.8227 1.3609 7.8114 C 0 0 0 0 0 0 6.3188 1.0725 9.1002 C 0 0 0 0 0 0 7.2295 0.7546 10.1208 C 0 0 0 0 0 0 8.5617 0.7158 9.9363 N 0 0 0 0 0 0 9.0419 1.0028 8.7120 C 0 0 0 0 0 0 8.2182 1.3305 7.6252 C 0 0 0 0 0 0 1.4285 1.7327 2.6440 C 0 0 0 0 0 0 -0.4461 1.2705 -2.1916 H 0 0 0 0 0 0 -1.9139 1.0815 -1.2383 H 0 0 0 0 0 0 -1.0865 2.6382 -1.2868 H 0 0 0 0 0 0 0.0762 0.0691 -0.0769 H 0 0 0 0 0 0 0.8967 1.6100 -0.1368 H 0 0 0 0 0 0 -0.8757 2.6220 1.3243 H 0 0 0 0 0 0 -1.7442 1.1115 1.3148 H 0 0 0 0 0 0 -0.9413 2.3705 3.9277 H 0 0 0 0 0 0 -1.7619 0.8430 3.7379 H 0 0 0 0 0 0 -0.6026 1.1631 5.9467 H 0 0 0 0 0 0 -0.1745 -0.3098 5.1240 H 0 0 0 0 0 0 0.2593 1.7551 7.5427 H 0 0 0 0 0 0 0.5130 0.8845 9.0536 H 0 0 0 0 0 0 4.5207 0.6715 7.6153 H 0 0 0 0 0 0 5.2632 1.0992 9.3278 H 0 0 0 0 0 0 6.8774 0.5292 11.1167 H 0 0 0 0 0 0 10.1152 0.9707 8.5963 H 0 0 0 0 0 0 8.6479 1.5601 6.6600 H 0 0 0 0 0 0 2.0981 1.3448 1.8757 H 0 0 0 0 0 0 1.3401 2.8039 2.4592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00068254 > 4_R_25_6_3_5 > -44.4582 > 0.000111997 > 1 > 4_R_25_6_3_5 > 4_R_25_6_3_5 > ZINC00068254-13 $$$$ ZINC00086200 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.0615 2.3787 4.2468 C 0 0 0 0 0 0 -0.5133 1.8669 3.0001 N 0 0 0 0 0 0 0.7444 2.0696 2.5974 C 0 0 0 0 0 0 1.5622 2.6807 3.2848 O 0 0 0 0 0 0 1.1689 1.4299 1.2982 C 0 0 0 0 0 0 2.4697 0.8758 1.2469 C 0 0 0 0 0 0 2.9681 0.2806 0.0731 C 0 0 0 0 0 0 2.1699 0.2386 -1.0819 C 0 0 0 0 0 0 0.8807 0.7992 -1.0587 C 0 0 0 0 0 0 0.3734 1.4001 0.1124 C 0 0 0 0 0 0 -1.2543 2.0994 -0.0028 S 0 0 0 0 0 0 -0.9602 3.8516 0.1080 C 0 0 0 0 0 0 0.2353 4.3831 -0.4246 C 0 0 0 0 0 0 0.4955 5.7646 -0.3724 C 0 0 0 0 0 0 -0.4387 6.6495 0.2067 C 0 0 0 0 0 0 -1.6400 6.1186 0.7278 C 0 0 0 0 0 0 -1.9185 4.7321 0.6840 C 0 0 0 0 0 0 -3.2099 4.2473 1.2833 C 0 0 0 0 0 0 -3.2468 3.3518 2.1242 O 0 0 0 0 0 0 -4.3070 4.8754 0.8441 N 0 0 0 0 0 0 -5.6527 4.5614 1.3029 C 0 0 0 0 0 0 -0.1689 8.1016 0.2628 N 0 3 0 0 0 0 0.8985 8.5108 -0.1818 O 0 0 0 0 0 0 -1.0330 8.8304 0.7402 O 0 5 0 0 0 0 -1.0484 3.4695 4.2497 H 0 0 0 0 0 0 -2.0946 2.0519 4.3649 H 0 0 0 0 0 0 -0.4855 2.0230 5.1022 H 0 0 0 0 0 0 -1.1495 1.4231 2.3516 H 0 0 0 0 0 0 3.0969 0.9083 2.1275 H 0 0 0 0 0 0 3.9634 -0.1409 0.0613 H 0 0 0 0 0 0 2.5466 -0.2178 -1.9858 H 0 0 0 0 0 0 0.2734 0.7715 -1.9518 H 0 0 0 0 0 0 0.9696 3.7385 -0.8845 H 0 0 0 0 0 0 1.4212 6.1448 -0.7806 H 0 0 0 0 0 0 -2.3536 6.7881 1.1874 H 0 0 0 0 0 0 -4.1952 5.5850 0.1372 H 0 0 0 0 0 0 -5.7393 4.7151 2.3798 H 0 0 0 0 0 0 -6.3842 5.1981 0.8056 H 0 0 0 0 0 0 -5.9003 3.5208 1.0867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 35 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 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00086200 > 15.3155 > 5.13823e-05 > 1 > ZINC00086200-14 $$$$ ZINC00092029 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.2946 -5.2481 -0.8841 C 0 0 0 0 0 0 -4.9548 -3.8350 -0.4520 C 0 0 0 0 0 0 -5.9127 -2.9414 0.0762 C 0 0 0 0 0 0 -5.4279 -1.6685 0.4258 C 0 0 0 0 0 0 -6.2710 -0.7448 0.9557 O 0 0 0 0 0 0 -4.1463 -1.3259 0.2688 N 0 0 0 0 0 0 -7.0730 -1.1681 1.2183 H 0 0 0 0 0 0 -3.3468 -2.2508 -0.2366 C 0 0 0 0 0 0 -3.6711 -3.4798 -0.6017 N 0 0 0 0 0 0 -1.6338 -1.8294 -0.4568 S 0 0 0 0 0 0 -1.6142 -0.0882 0.0925 C 0 0 0 0 0 0 -0.2833 0.6350 0.0283 C 0 0 0 0 0 0 0.7550 -0.1629 -0.4566 N 0 0 0 0 0 0 0.5539 -1.1162 -0.7166 H 0 0 0 0 0 0 2.0121 0.2775 -0.5943 C 0 0 0 0 0 0 2.9183 -0.4348 -1.0224 O 0 0 0 0 0 0 2.2366 1.7065 -0.1877 C 0 0 0 0 0 0 3.5099 2.3069 -0.2781 C 0 0 0 0 0 0 3.6827 3.6492 0.1122 C 0 0 0 0 0 0 2.5842 4.3890 0.5919 C 0 0 0 0 0 0 1.3120 3.7906 0.6827 C 0 0 0 0 0 0 1.1272 2.4478 0.2949 C 0 0 0 0 0 0 -0.1525 1.8738 0.3951 N 0 0 0 0 0 0 -7.3865 -3.2997 0.2310 C 0 0 0 0 0 0 -7.8443 -3.3227 1.6745 C 0 0 0 0 0 0 -8.8739 -2.6070 2.1504 C 0 0 0 0 0 0 -4.4024 -5.7884 -1.2035 H 0 0 0 0 0 0 -5.7429 -5.8017 -0.0595 H 0 0 0 0 0 0 -5.9934 -5.2319 -1.7201 H 0 0 0 0 0 0 -1.9734 -0.0483 1.1215 H 0 0 0 0 0 0 -2.3332 0.4696 -0.5087 H 0 0 0 0 0 0 4.3513 1.7367 -0.6467 H 0 0 0 0 0 0 4.6575 4.1101 0.0434 H 0 0 0 0 0 0 2.7165 5.4184 0.8913 H 0 0 0 0 0 0 0.4752 4.3661 1.0519 H 0 0 0 0 0 0 -7.9798 -2.5822 -0.3388 H 0 0 0 0 0 0 -7.6083 -4.2730 -0.2044 H 0 0 0 0 0 0 -7.2967 -3.9717 2.3454 H 0 0 0 0 0 0 -9.4562 -1.9541 1.5153 H 0 0 0 0 0 0 -9.1555 -2.6679 3.1926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00092029 > -151.572 > 0.000130118 > 1 > ZINC00092029-15 $$$$ ZINC00095240 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.7074 0.5781 1.0262 C 0 0 0 0 0 0 5.0394 1.9389 1.0919 C 0 0 0 0 0 0 5.8445 3.0985 1.0628 C 0 0 0 0 0 0 5.2330 4.3653 1.1166 C 0 0 0 0 0 0 3.9011 4.5544 1.1912 N 0 0 0 0 0 0 3.1498 3.4133 1.2200 C 0 0 0 0 0 0 3.6231 2.0611 1.1767 C 0 0 0 0 0 0 2.5193 1.1060 1.2308 C 0 0 0 0 0 0 1.2894 1.7358 1.2900 C 0 0 0 0 0 0 1.4031 3.4796 1.3196 S 0 0 0 0 0 0 -0.0885 1.1862 1.3829 C 0 0 0 0 0 0 -0.2813 0.0965 1.9215 O 0 0 0 0 0 0 -1.0551 1.9276 0.8101 N 0 0 0 0 0 0 -2.4552 1.6957 0.7328 C 0 0 0 0 0 0 -3.2775 2.8033 0.4387 C 0 0 0 0 0 0 -4.6740 2.6539 0.3284 C 0 0 0 0 0 0 -5.2765 1.3857 0.5026 C 0 0 0 0 0 0 -4.4498 0.2754 0.7839 C 0 0 0 0 0 0 -3.0537 0.4240 0.8953 C 0 0 0 0 0 0 -6.7510 1.1865 0.3932 C 0 0 0 0 0 0 -7.3003 0.0938 0.5204 O 0 0 0 0 0 0 -7.6148 2.4104 0.1088 C 0 0 0 0 0 0 2.7348 -0.2876 1.2147 N 0 0 0 0 0 0 6.0741 5.6230 1.0816 C 0 0 0 0 0 0 5.3207 0.0078 0.1808 H 0 0 0 0 0 0 6.7870 0.6654 0.9034 H 0 0 0 0 0 0 5.5173 0.0191 1.9424 H 0 0 0 0 0 0 6.9206 3.0213 0.9975 H 0 0 0 0 0 0 -0.7307 2.8068 0.4419 H 0 0 0 0 0 0 -2.8450 3.7838 0.3009 H 0 0 0 0 0 0 -5.2671 3.5288 0.1080 H 0 0 0 0 0 0 -4.8856 -0.7058 0.9150 H 0 0 0 0 0 0 -2.4644 -0.4578 1.0984 H 0 0 0 0 0 0 -7.3432 2.8523 -0.8492 H 0 0 0 0 0 0 -8.6658 2.1248 0.0697 H 0 0 0 0 0 0 -7.4902 3.1540 0.8953 H 0 0 0 0 0 0 1.9542 -0.8828 1.4754 H 0 0 0 0 0 0 3.6423 -0.6588 1.4542 H 0 0 0 0 0 0 6.2955 5.8967 0.0502 H 0 0 0 0 0 0 5.5531 6.4573 1.5529 H 0 0 0 0 0 0 7.0157 5.4736 1.6100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00095240 > 53.4507 > 0.000103143 > 1 > ZINC00095240-16 $$$$ ZINC00099041 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.9607 -0.2151 3.1616 C 0 0 0 0 0 0 3.4553 1.1188 2.5976 C 0 0 0 0 0 0 2.0808 1.0286 2.2488 O 0 0 0 0 0 0 1.1144 1.3128 3.1497 C 0 0 0 0 0 0 1.3863 1.6516 4.3051 O 0 0 0 0 0 0 -0.2538 1.1407 2.6233 C 0 0 0 0 0 0 -0.6413 1.2023 1.2279 C 0 0 0 0 0 0 -1.9883 0.9644 1.0443 C 0 0 0 0 0 0 -2.8072 0.6815 2.5556 S 0 0 0 0 0 0 -1.3364 0.8955 3.4497 C 0 0 0 0 0 0 -1.4145 0.7827 4.8340 N 0 0 0 0 0 0 -2.8231 0.8597 -0.1760 C 0 0 0 0 0 0 -2.3429 0.3950 -1.2078 O 0 0 0 0 0 0 -4.0665 1.3580 -0.0726 N 0 0 0 0 0 0 -5.1291 1.4148 -1.0126 C 0 0 0 0 0 0 -5.0524 0.9242 -2.3385 C 0 0 0 0 0 0 -6.1630 1.0262 -3.1961 C 0 0 0 0 0 0 -7.3540 1.6160 -2.7377 C 0 0 0 0 0 0 -7.4369 2.1044 -1.4204 C 0 0 0 0 0 0 -6.3251 2.0074 -0.5465 C 0 0 0 0 0 0 -6.3303 2.4616 0.7586 O 0 0 0 0 0 0 -7.5187 3.0578 1.2577 C 0 0 0 0 0 0 0.2843 1.5065 0.0735 C 0 0 0 0 0 0 3.4360 -0.4793 4.0803 H 0 0 0 0 0 0 3.8149 -1.0242 2.4457 H 0 0 0 0 0 0 5.0246 -0.1594 3.3919 H 0 0 0 0 0 0 4.0157 1.3661 1.6959 H 0 0 0 0 0 0 3.6336 1.9315 3.3037 H 0 0 0 0 0 0 -0.6140 0.9812 5.4235 H 0 0 0 0 0 0 -2.2732 0.6200 5.3402 H 0 0 0 0 0 0 -4.3095 1.7447 0.8272 H 0 0 0 0 0 0 -4.1558 0.4646 -2.7241 H 0 0 0 0 0 0 -6.0973 0.6497 -4.2067 H 0 0 0 0 0 0 -8.2060 1.6934 -3.3977 H 0 0 0 0 0 0 -8.3676 2.5495 -1.1053 H 0 0 0 0 0 0 -7.3624 3.3589 2.2935 H 0 0 0 0 0 0 -7.7846 3.9517 0.6918 H 0 0 0 0 0 0 -8.3541 2.3565 1.2415 H 0 0 0 0 0 0 0.8622 0.6264 -0.2094 H 0 0 0 0 0 0 0.9832 2.3067 0.3156 H 0 0 0 0 0 0 -0.2509 1.8397 -0.8153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 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 23 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00099041 > 29.7109 > 6.45497e-05 > 1 > ZINC00099041-17 $$$$ ZINC00103787 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.1426 2.8007 -4.2353 C 0 0 0 0 0 0 3.0232 2.8884 -3.1761 C 0 0 0 0 0 0 3.4723 2.0405 -1.9716 C 0 0 0 0 0 0 1.7397 2.2722 -3.7584 C 0 0 0 0 0 0 2.7590 4.3259 -2.7915 C 0 0 0 0 0 0 2.3855 4.9495 -1.6256 C 0 0 0 0 0 0 2.3072 6.3176 -1.9762 C 0 0 0 0 0 0 2.5569 6.5677 -3.2448 N 0 0 0 0 0 0 2.8134 5.3381 -3.7333 N 0 0 0 0 0 0 3.0452 5.1968 -4.7069 H 0 0 0 0 0 0 1.9979 7.3392 -1.1193 O 0 0 0 0 0 0 1.9040 7.0079 0.2171 C 0 0 0 0 0 0 1.9416 5.7236 0.6720 C 0 0 0 0 0 0 2.0629 4.4888 -0.2266 C 0 0 1 0 0 0 2.8891 3.8978 0.1692 H 0 0 0 0 0 0 0.7910 3.6462 -0.1879 C 0 0 0 0 0 0 0.7349 2.4883 0.6176 C 0 0 0 0 0 0 -0.4362 1.7074 0.6584 C 0 0 0 0 0 0 -1.5645 2.0790 -0.0965 C 0 0 0 0 0 0 -1.5193 3.2415 -0.8938 C 0 0 0 0 0 0 -0.3482 4.0227 -0.9346 C 0 0 0 0 0 0 -3.0105 1.0641 -0.0195 S 0 0 0 0 0 0 -4.3600 1.9265 -0.8708 C 0 0 0 0 0 0 1.8842 5.4384 2.0703 C 0 0 0 0 0 0 1.8669 5.2245 3.2091 N 0 0 0 0 0 0 1.7744 8.1354 1.0123 N 0 0 0 0 0 0 5.0656 3.2550 -3.8720 H 0 0 0 0 0 0 4.3688 1.7649 -4.4917 H 0 0 0 0 0 0 3.8708 3.3016 -5.1645 H 0 0 0 0 0 0 2.6845 1.9383 -1.2299 H 0 0 0 0 0 0 3.7404 1.0279 -2.2749 H 0 0 0 0 0 0 4.3432 2.4763 -1.4808 H 0 0 0 0 0 0 1.3956 2.8191 -4.6369 H 0 0 0 0 0 0 1.8895 1.2334 -4.0541 H 0 0 0 0 0 0 0.9288 2.2901 -3.0287 H 0 0 0 0 0 0 1.5885 2.1890 1.2086 H 0 0 0 0 0 0 -0.4715 0.8202 1.2739 H 0 0 0 0 0 0 -2.3694 3.5485 -1.4816 H 0 0 0 0 0 0 -0.3280 4.9117 -1.5493 H 0 0 0 0 0 0 -4.5279 2.9081 -0.4271 H 0 0 0 0 0 0 -4.1321 2.0488 -1.9296 H 0 0 0 0 0 0 -5.2813 1.3503 -0.7854 H 0 0 0 0 0 0 1.7490 9.0578 0.5977 H 0 0 0 0 0 0 1.6753 8.1061 2.0191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 3 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00103787 > 14_R_6_13_16_15 > 40.5007 > 8.19164e-05 > 1 > 14_R_6_13_16_15 > 14_R_6_13_16_15 > ZINC00103787-18 $$$$ ZINC00112716 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 5.7526 -4.5461 -0.9879 C 0 0 0 0 0 0 5.8718 -3.7861 0.3499 C 0 0 0 0 0 0 7.3531 -3.4216 0.5571 C 0 0 0 0 0 0 5.4293 -4.6674 1.5369 C 0 0 0 0 0 0 5.1427 -2.5067 0.3181 N 0 0 0 0 0 0 3.8160 -2.2441 0.1578 C 0 0 0 0 0 0 2.5462 -3.2945 -0.0518 S 0 0 0 0 0 0 3.5683 -0.9141 0.1953 N 0 0 0 0 0 0 4.4780 0.0723 0.4290 N 0 0 0 0 0 0 4.0614 1.2712 0.6594 C 0 0 0 0 0 0 2.6609 1.6857 0.8815 C 0 0 0 0 0 0 1.6322 0.9773 1.4493 C 0 0 0 0 0 0 0.5218 1.7842 1.4253 N 0 0 0 0 0 0 -0.3992 1.5360 1.7669 H 0 0 0 0 0 0 0.7784 2.9904 0.8919 N 0 0 0 0 0 0 2.0690 2.9564 0.5829 C 0 0 0 0 0 0 2.6798 4.1520 -0.0060 C 0 0 0 0 0 0 3.8598 4.7042 0.5350 C 0 0 0 0 0 0 4.4463 5.8483 -0.0418 C 0 0 0 0 0 0 3.8558 6.4633 -1.1737 C 0 0 0 0 0 0 2.6730 5.9124 -1.7042 C 0 0 0 0 0 0 2.0869 4.7698 -1.1261 C 0 0 0 0 0 0 4.3598 7.5807 -1.8021 O 0 0 0 0 0 0 5.5399 8.1703 -1.2770 C 0 0 0 0 0 0 6.0148 -3.9100 -1.8339 H 0 0 0 0 0 0 6.4165 -5.4107 -1.0102 H 0 0 0 0 0 0 4.7466 -4.9249 -1.1631 H 0 0 0 0 0 0 7.5069 -2.8798 1.4914 H 0 0 0 0 0 0 7.9807 -4.3131 0.5944 H 0 0 0 0 0 0 7.7299 -2.7961 -0.2535 H 0 0 0 0 0 0 4.4163 -5.0492 1.4166 H 0 0 0 0 0 0 6.0768 -5.5383 1.6432 H 0 0 0 0 0 0 5.4630 -4.1176 2.4779 H 0 0 0 0 0 0 5.7051 -1.6745 0.4262 H 0 0 0 0 0 0 2.6156 -0.6094 0.0518 H 0 0 0 0 0 0 4.8146 2.0581 0.6960 H 0 0 0 0 0 0 1.5965 -0.0208 1.8648 H 0 0 0 0 0 0 4.3132 4.2583 1.4075 H 0 0 0 0 0 0 5.3472 6.2381 0.4061 H 0 0 0 0 0 0 2.2090 6.3751 -2.5630 H 0 0 0 0 0 0 1.1758 4.3631 -1.5412 H 0 0 0 0 0 0 5.8038 9.0415 -1.8763 H 0 0 0 0 0 0 5.3936 8.5087 -0.2504 H 0 0 0 0 0 0 6.3819 7.4778 -1.3140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00112716 > 11.0387 > 5.30926e-05 > 1 > ZINC00112716-19 $$$$ ZINC00112720 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -1.0924 10.3775 -0.6329 C 0 0 0 0 0 0 -1.1274 9.5047 0.6393 C 0 0 0 0 0 0 -2.5530 8.9432 0.7890 C 0 0 0 0 0 0 -0.8105 10.3370 1.8996 C 0 0 0 0 0 0 -0.2433 8.3323 0.5222 N 0 0 0 0 0 0 1.1079 8.2482 0.3710 C 0 0 0 0 0 0 2.2342 9.4646 0.2646 S 0 0 0 0 0 0 1.5175 6.9585 0.3044 N 0 0 0 0 0 0 0.7164 5.8590 0.3717 N 0 0 0 0 0 0 1.2998 4.7191 0.2656 C 0 0 0 0 0 0 0.5427 3.4676 0.3289 C 0 0 0 0 0 0 -0.7931 3.3178 0.5872 C 0 0 0 0 0 0 -1.0541 1.9691 0.5811 N 0 0 0 0 0 0 -1.9559 1.5401 0.7477 H 0 0 0 0 0 0 0.0442 1.2350 0.3289 N 0 0 0 0 0 0 1.0154 2.1259 0.1609 C 0 0 0 0 0 0 2.3664 1.6476 -0.1538 C 0 0 0 0 0 0 3.1231 2.2431 -1.1852 C 0 0 0 0 0 0 4.4247 1.7879 -1.4759 C 0 0 0 0 0 0 4.9927 0.7211 -0.7364 C 0 0 0 0 0 0 4.2303 0.1249 0.2870 C 0 0 0 0 0 0 2.9291 0.5798 0.5756 C 0 0 0 0 0 0 6.2553 0.2136 -0.9499 O 0 0 0 0 0 0 7.0397 0.7819 -1.9881 C 0 0 0 0 0 0 -1.2639 9.7832 -1.5309 H 0 0 0 0 0 0 -1.8597 11.1515 -0.6007 H 0 0 0 0 0 0 -0.1406 10.8921 -0.7582 H 0 0 0 0 0 0 -2.6461 8.3146 1.6758 H 0 0 0 0 0 0 -3.2876 9.7442 0.8835 H 0 0 0 0 0 0 -2.8409 8.3424 -0.0748 H 0 0 0 0 0 0 0.1473 10.8508 1.8288 H 0 0 0 0 0 0 -1.5635 11.1089 2.0615 H 0 0 0 0 0 0 -0.7823 9.7140 2.7941 H 0 0 0 0 0 0 -0.6963 7.4308 0.5577 H 0 0 0 0 0 0 2.5087 6.7928 0.1938 H 0 0 0 0 0 0 2.3807 4.6565 0.1277 H 0 0 0 0 0 0 -1.5610 4.0527 0.7818 H 0 0 0 0 0 0 2.7001 3.0464 -1.7700 H 0 0 0 0 0 0 4.9653 2.2710 -2.2751 H 0 0 0 0 0 0 4.6490 -0.6933 0.8545 H 0 0 0 0 0 0 2.3560 0.1077 1.3608 H 0 0 0 0 0 0 8.0013 0.2707 -2.0330 H 0 0 0 0 0 0 6.5590 0.6653 -2.9603 H 0 0 0 0 0 0 7.2369 1.8391 -1.8056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00112720 > 7.05946 > 7.20645e-05 > 1 > ZINC00112720-20 $$$$ ZINC00112720 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -1.1524 10.3793 -0.6008 C 0 0 0 0 0 0 -1.1606 9.4958 0.6645 C 0 0 0 0 0 0 -2.5739 8.9057 0.8208 C 0 0 0 0 0 0 -0.8493 10.3238 1.9290 C 0 0 0 0 0 0 -0.2555 8.3416 0.5307 N 0 0 0 0 0 0 1.0958 8.2841 0.3682 C 0 0 0 0 0 0 2.1991 9.5218 0.2626 S 0 0 0 0 0 0 1.5291 7.0030 0.2883 N 0 0 0 0 0 0 0.7483 5.8891 0.3499 N 0 0 0 0 0 0 1.3486 4.7598 0.2349 C 0 0 0 0 0 0 0.6085 3.4985 0.2896 C 0 0 0 0 0 0 -0.7834 3.3012 0.5387 C 0 0 0 0 0 0 -1.1347 2.0231 0.5398 N 0 0 0 0 0 0 0.0578 0.3641 0.2175 H 0 0 0 0 0 0 0.0176 1.3725 0.2928 N 0 0 0 0 0 0 1.0873 2.2237 0.1325 C 0 0 0 0 0 0 2.4192 1.7042 -0.1572 C 0 0 0 0 0 0 3.1749 2.2193 -1.2311 C 0 0 0 0 0 0 4.4595 1.7157 -1.5153 C 0 0 0 0 0 0 5.0130 0.6795 -0.7240 C 0 0 0 0 0 0 4.2544 0.1656 0.3453 C 0 0 0 0 0 0 2.9700 0.6695 0.6269 C 0 0 0 0 0 0 6.2579 0.1272 -0.9267 O 0 0 0 0 0 0 7.0490 0.6283 -1.9945 C 0 0 0 0 0 0 -1.3205 9.7887 -1.5020 H 0 0 0 0 0 0 -1.9339 11.1383 -0.5561 H 0 0 0 0 0 0 -0.2114 10.9124 -0.7298 H 0 0 0 0 0 0 -2.6476 8.2677 1.7027 H 0 0 0 0 0 0 -3.3234 9.6911 0.9278 H 0 0 0 0 0 0 -2.8571 8.3059 -0.0453 H 0 0 0 0 0 0 0.0982 10.8557 1.8551 H 0 0 0 0 0 0 -1.6154 11.0799 2.1030 H 0 0 0 0 0 0 -0.8029 9.6940 2.8180 H 0 0 0 0 0 0 -0.6924 7.4315 0.5639 H 0 0 0 0 0 0 2.5222 6.8569 0.1704 H 0 0 0 0 0 0 2.4299 4.7147 0.0943 H 0 0 0 0 0 0 -1.5433 4.0473 0.7233 H 0 0 0 0 0 0 2.7636 3.0019 -1.8521 H 0 0 0 0 0 0 4.9990 2.1394 -2.3486 H 0 0 0 0 0 0 4.6673 -0.6235 0.9571 H 0 0 0 0 0 0 2.4131 0.2643 1.4594 H 0 0 0 0 0 0 7.9989 0.0945 -2.0194 H 0 0 0 0 0 0 6.5606 0.4763 -2.9580 H 0 0 0 0 0 0 7.2704 1.6883 -1.8637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 37 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00112720 > 5.25432 > 0.000149999 > 1 > ZINC00112720-21 $$$$ ZINC00116231 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 6.3350 4.3182 -0.9695 C 0 0 0 0 0 0 5.5444 3.2334 -0.2667 C 0 0 0 0 0 0 6.1413 2.4710 0.7534 C 0 0 0 0 0 0 5.4008 1.4681 1.4026 C 0 0 0 0 0 0 4.0582 1.2133 1.0452 C 0 0 0 0 0 0 3.4476 1.9793 0.0189 C 0 0 0 0 0 0 4.2051 2.9888 -0.6291 C 0 0 0 0 0 0 2.1350 1.7019 -0.3006 O 0 0 0 0 0 0 1.4986 2.4678 -1.3239 C 0 0 0 0 0 0 0.0557 1.9879 -1.4980 C 0 0 0 0 0 0 -0.6458 2.4876 -2.3755 O 0 0 0 0 0 0 -0.3389 1.0183 -0.6554 N 0 0 0 0 0 0 -1.5845 0.3452 -0.5447 C 0 0 0 0 0 0 -2.7853 0.8102 -1.1321 C 0 0 0 0 0 0 -3.9851 0.0908 -0.9647 C 0 0 0 0 0 0 -4.0051 -1.1059 -0.2128 C 0 0 0 0 0 0 -2.8129 -1.5529 0.3937 C 0 0 0 0 0 0 -1.6127 -0.8348 0.2278 C 0 0 0 0 0 0 -5.2765 -1.8781 -0.0158 C 0 0 0 0 0 0 -5.4925 -2.5324 0.9970 O 0 0 0 0 0 0 -6.1256 -1.8751 -1.0349 N 0 0 0 0 0 0 3.2907 0.1127 1.7784 C 0 0 0 0 0 0 3.9287 -1.2668 1.5512 C 0 0 0 0 0 0 3.1446 0.4288 3.2751 C 0 0 0 0 0 0 6.0877 4.3510 -2.0309 H 0 0 0 0 0 0 6.1087 5.2912 -0.5328 H 0 0 0 0 0 0 7.4076 4.1435 -0.8806 H 0 0 0 0 0 0 7.1666 2.6503 1.0436 H 0 0 0 0 0 0 5.8724 0.8905 2.1836 H 0 0 0 0 0 0 3.7790 3.5948 -1.4134 H 0 0 0 0 0 0 2.0203 2.3509 -2.2749 H 0 0 0 0 0 0 1.4822 3.5265 -1.0613 H 0 0 0 0 0 0 0.4026 0.7122 -0.0416 H 0 0 0 0 0 0 -2.8150 1.7245 -1.7053 H 0 0 0 0 0 0 -4.8904 0.4786 -1.4072 H 0 0 0 0 0 0 -2.8216 -2.4550 0.9899 H 0 0 0 0 0 0 -0.7138 -1.2037 0.7000 H 0 0 0 0 0 0 -5.8883 -1.3834 -1.8795 H 0 0 0 0 0 0 -6.9729 -2.4105 -0.9440 H 0 0 0 0 0 0 2.2801 0.0533 1.3770 H 0 0 0 0 0 0 3.3446 -2.0537 2.0288 H 0 0 0 0 0 0 3.9834 -1.4982 0.4869 H 0 0 0 0 0 0 4.9406 -1.3179 1.9533 H 0 0 0 0 0 0 2.6479 1.3885 3.4220 H 0 0 0 0 0 0 2.5478 -0.3305 3.7810 H 0 0 0 0 0 0 4.1111 0.4762 3.7768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00116231 > -18.6889 > 9.52931e-05 > 1 > ZINC00116231-22 $$$$ ZINC00117919 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.1524 0.9810 0.3510 C 0 0 0 0 0 0 -0.5229 1.5875 1.5878 C 0 0 0 0 0 0 -0.6696 3.0418 1.4729 N 0 0 0 0 0 0 0.2849 3.8334 2.1126 C 0 0 0 0 0 0 0.3156 5.1922 2.1379 C 0 0 0 0 0 0 -0.7884 5.9023 1.4324 C 0 0 0 0 0 0 -0.8774 7.1307 1.3758 O 0 0 0 0 0 0 -1.7996 5.0424 0.7504 C 0 0 0 0 0 0 -1.6979 3.6254 0.7913 C 0 0 0 0 0 0 -2.6799 2.8576 0.1120 C 0 0 0 0 0 0 -3.7368 3.4747 -0.5919 C 0 0 0 0 0 0 -3.8237 4.8790 -0.6142 C 0 0 0 0 0 0 -2.8632 5.6563 0.0507 C 0 0 0 0 0 0 -4.8362 5.4812 -1.2847 F 0 0 0 0 0 0 -4.6781 2.7693 -1.2526 N 0 0 0 0 0 0 -4.7715 1.3333 -1.4583 C 0 0 0 0 0 0 -3.7507 0.8520 -2.5083 C 0 0 0 0 0 0 -3.8624 -0.6630 -2.7407 C 0 0 0 0 0 0 -5.2906 -1.0608 -3.1466 C 0 0 0 0 0 0 -6.3166 -0.5721 -2.1116 C 0 0 0 0 0 0 -6.1982 0.9430 -1.8811 C 0 0 0 0 0 0 1.3740 5.8971 2.8814 C 0 0 0 0 0 0 1.3152 7.0556 3.2942 O 0 0 0 0 0 0 2.4933 5.1751 3.0801 N 0 0 0 0 0 0 3.5876 5.7192 3.7524 N 0 0 0 0 0 0 0.2582 -0.0986 0.4586 H 0 0 0 0 0 0 1.1487 1.3985 0.2044 H 0 0 0 0 0 0 -0.4209 1.1670 -0.5572 H 0 0 0 0 0 0 -1.4911 1.1188 1.7662 H 0 0 0 0 0 0 0.0645 1.3355 2.4719 H 0 0 0 0 0 0 1.0241 3.2419 2.6320 H 0 0 0 0 0 0 -2.6326 1.7826 0.1144 H 0 0 0 0 0 0 -2.9490 6.7329 0.0152 H 0 0 0 0 0 0 -5.3790 3.3420 -1.7088 H 0 0 0 0 0 0 -4.5619 0.8391 -0.5083 H 0 0 0 0 0 0 -3.9148 1.3763 -3.4510 H 0 0 0 0 0 0 -2.7346 1.0956 -2.1979 H 0 0 0 0 0 0 -3.5786 -1.1935 -1.8309 H 0 0 0 0 0 0 -3.1567 -0.9733 -3.5121 H 0 0 0 0 0 0 -5.3595 -2.1437 -3.2582 H 0 0 0 0 0 0 -5.5253 -0.6355 -4.1235 H 0 0 0 0 0 0 -6.1643 -1.0975 -1.1678 H 0 0 0 0 0 0 -7.3258 -0.8196 -2.4424 H 0 0 0 0 0 0 -6.9129 1.2506 -1.1163 H 0 0 0 0 0 0 -6.4758 1.4693 -2.7957 H 0 0 0 0 0 0 2.5783 4.2455 2.6974 H 0 0 0 0 0 0 3.5981 6.7217 3.5580 H 0 0 0 0 0 0 3.4379 5.6240 4.7554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 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 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC00117919 > 27.8968 > 9.59961e-05 > 1 > ZINC00117919-23 $$$$ ZINC00118945 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -9.2759 2.5826 0.7775 C 0 0 0 0 0 0 -8.6905 1.2803 0.3211 C 0 0 0 0 0 0 -7.3877 1.0321 -0.0538 C 0 0 0 0 0 0 -7.1696 -0.6349 -0.5461 S 0 0 0 0 0 0 -8.8603 -0.9194 -0.1840 C 0 0 0 0 0 0 -9.5136 0.1498 0.2536 N 0 0 0 0 0 0 -9.4465 -2.1541 -0.3417 N 0 0 0 0 0 0 -6.2201 1.9326 -0.1446 C 0 0 0 0 0 0 -6.3798 3.1446 -0.2814 O 0 0 0 0 0 0 -5.0124 1.3619 -0.0096 N 0 0 0 0 0 0 -3.8392 2.0377 -0.0555 N 0 0 0 0 0 0 -2.7594 1.3564 0.0909 C 0 0 0 0 0 0 -1.4280 1.9823 0.0586 C 0 0 0 0 0 0 -0.2813 1.1791 0.2251 C 0 0 0 0 0 0 1.0050 1.7527 0.1985 C 0 0 0 0 0 0 1.1790 3.1435 0.0038 C 0 0 0 0 0 0 0.0233 3.9428 -0.1628 C 0 0 0 0 0 0 -1.2637 3.3713 -0.1354 C 0 0 0 0 0 0 2.4203 3.6950 -0.0225 N 0 0 0 0 0 0 3.6119 2.9932 0.4494 C 0 0 0 0 0 0 2.6768 5.0443 -0.5216 C 0 0 0 0 0 0 -9.2650 3.3184 -0.0268 H 0 0 0 0 0 0 -10.3088 2.4688 1.1072 H 0 0 0 0 0 0 -8.7080 2.9991 1.6095 H 0 0 0 0 0 0 -8.9965 -2.8413 -0.9256 H 0 0 0 0 0 0 -10.4539 -2.1917 -0.3077 H 0 0 0 0 0 0 -4.9536 0.3661 0.1309 H 0 0 0 0 0 0 -2.8081 0.2771 0.2455 H 0 0 0 0 0 0 -0.3767 0.1136 0.3730 H 0 0 0 0 0 0 1.8555 1.1000 0.3200 H 0 0 0 0 0 0 0.1000 5.0098 -0.3040 H 0 0 0 0 0 0 -2.1250 4.0119 -0.2632 H 0 0 0 0 0 0 3.4101 2.4729 1.3867 H 0 0 0 0 0 0 3.9405 2.2604 -0.2886 H 0 0 0 0 0 0 4.4415 3.6758 0.6378 H 0 0 0 0 0 0 2.3753 5.7880 0.2171 H 0 0 0 0 0 0 3.7316 5.2041 -0.7486 H 0 0 0 0 0 0 2.1224 5.2293 -1.4428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00118945 > -12.5178 > 7.66884e-05 > 1 > ZINC00118945-24 $$$$ ZINC00120711 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.3518 -0.0665 1.1981 C 0 0 0 0 0 0 -1.1658 -0.7430 0.5805 C 0 0 0 0 0 0 -0.1580 -0.1622 -0.1570 C 0 0 0 0 0 0 1.0046 -1.3610 -0.6898 S 0 0 0 0 0 0 0.0712 -2.6062 0.1313 C 0 0 0 0 0 0 -1.0127 -2.1243 0.7442 N 0 0 0 0 0 0 0.4552 -4.0504 0.1592 C 0 0 0 0 0 0 1.0960 -4.3468 -1.0751 O 0 0 0 0 0 0 1.5558 -5.6293 -1.2759 C 0 0 0 0 0 0 1.4235 -6.6838 -0.3409 C 0 0 0 0 0 0 1.9270 -7.9668 -0.6325 C 0 0 0 0 0 0 2.5752 -8.2335 -1.8628 C 0 0 0 0 0 0 2.7014 -7.1737 -2.7899 C 0 0 0 0 0 0 2.1986 -5.8917 -2.4993 C 0 0 0 0 0 0 3.1371 -9.6225 -2.2167 C 0 0 0 0 0 0 4.6544 -9.5160 -2.4662 C 0 0 0 0 0 0 2.9174 -10.6636 -1.0977 C 0 0 0 0 0 0 2.4448 -10.1490 -3.4892 C 0 0 0 0 0 0 0.0548 1.2435 -0.5702 C 0 0 0 0 0 0 -0.8579 2.0665 -0.5020 O 0 0 0 0 0 0 1.2869 1.5852 -0.9738 N 0 0 0 0 0 0 1.5770 2.8956 -1.3504 N 0 0 0 0 0 0 -2.9999 0.3607 0.4326 H 0 0 0 0 0 0 -2.9513 -0.7596 1.7885 H 0 0 0 0 0 0 -2.0425 0.7454 1.8562 H 0 0 0 0 0 0 1.1260 -4.2186 1.0026 H 0 0 0 0 0 0 -0.4413 -4.6588 0.2894 H 0 0 0 0 0 0 0.9376 -6.5398 0.6116 H 0 0 0 0 0 0 1.7989 -8.7342 0.1145 H 0 0 0 0 0 0 3.1878 -7.3350 -3.7401 H 0 0 0 0 0 0 2.3065 -5.0987 -3.2246 H 0 0 0 0 0 0 5.1700 -9.1262 -1.5876 H 0 0 0 0 0 0 5.0902 -10.4885 -2.6973 H 0 0 0 0 0 0 4.8892 -8.8552 -3.3005 H 0 0 0 0 0 0 1.8574 -10.8132 -0.8886 H 0 0 0 0 0 0 3.3253 -11.6359 -1.3761 H 0 0 0 0 0 0 3.4085 -10.3680 -0.1698 H 0 0 0 0 0 0 2.6209 -9.5049 -4.3505 H 0 0 0 0 0 0 2.8031 -11.1437 -3.7562 H 0 0 0 0 0 0 1.3652 -10.2163 -3.3490 H 0 0 0 0 0 0 2.0232 0.8947 -0.9955 H 0 0 0 0 0 0 1.3841 3.0023 -2.3447 H 0 0 0 0 0 0 0.9238 3.5066 -0.8581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC00120711 > 8.12521 > 8.3911e-05 > 1 > ZINC00120711-25 $$$$ ZINC00124282 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.4178 1.8198 -1.5135 C 0 0 0 0 0 0 -2.9189 1.7990 -0.0932 C 0 0 0 0 0 0 -2.0783 1.6132 1.0855 C 0 0 0 0 0 0 -0.6915 1.3998 1.2980 C 0 0 0 0 0 0 -0.2031 1.2751 2.5476 N 0 0 0 0 0 0 -1.0230 1.3621 3.5992 C 0 0 0 0 0 0 -2.3460 1.5202 3.5576 N 0 0 0 0 0 0 -2.8312 1.6506 2.2959 C 0 0 0 0 0 0 -4.5344 1.8830 1.9868 S 0 0 0 0 0 0 -4.2479 1.9499 0.2660 C 0 0 0 0 0 0 -5.4681 2.1037 -0.5629 C 0 0 0 0 0 0 -5.5634 1.5588 -1.6625 O 0 0 0 0 0 0 -6.4289 2.9061 -0.0824 N 0 0 0 0 0 0 -7.5964 3.1396 -0.8091 N 0 0 0 0 0 0 -0.4016 1.1914 4.9283 C 0 0 0 0 0 0 0.4977 0.1143 5.1041 C 0 0 0 0 0 0 1.1130 -0.1190 6.3469 C 0 0 0 0 0 0 0.8356 0.7318 7.4295 C 0 0 0 0 0 0 -0.0473 1.8157 7.2665 C 0 0 0 0 0 0 -0.6753 2.0655 6.0175 C 0 0 0 0 0 0 -1.5151 3.1433 5.8116 O 0 0 0 0 0 0 -1.9018 3.9330 6.9260 C 0 0 0 0 0 0 0.3147 1.2934 0.1717 C 0 0 0 0 0 0 -2.1959 0.8130 -1.8681 H 0 0 0 0 0 0 -3.1404 2.2515 -2.2058 H 0 0 0 0 0 0 -1.5141 2.4194 -1.6127 H 0 0 0 0 0 0 -6.3069 3.3619 0.8105 H 0 0 0 0 0 0 -7.3775 2.9944 -1.7958 H 0 0 0 0 0 0 -8.2891 2.4372 -0.5559 H 0 0 0 0 0 0 0.7082 -0.5406 4.2711 H 0 0 0 0 0 0 1.7950 -0.9486 6.4669 H 0 0 0 0 0 0 1.3064 0.5584 8.3864 H 0 0 0 0 0 0 -0.2181 2.4508 8.1214 H 0 0 0 0 0 0 -1.0495 4.4619 7.3542 H 0 0 0 0 0 0 -2.6230 4.6822 6.5999 H 0 0 0 0 0 0 -2.3812 3.3289 7.6975 H 0 0 0 0 0 0 -0.0224 0.5746 -0.5742 H 0 0 0 0 0 0 1.2852 0.9613 0.5417 H 0 0 0 0 0 0 0.4499 2.2634 -0.3052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00124282 > 6.41092 > 7.9978e-05 > 1 > ZINC00124282-26 $$$$ ZINC00138042 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -9.1297 2.1424 0.1539 C 0 0 0 0 0 0 -8.1635 2.1234 -1.0597 C 0 0 0 0 0 0 -8.9902 1.8125 -2.3445 C 0 0 1 0 0 0 -9.9664 2.2989 -2.3639 H 0 0 0 0 0 0 -8.1931 2.0392 -3.6469 C 0 0 0 0 0 0 -7.1740 0.8889 -3.6249 C 0 0 0 0 0 0 -7.5357 0.1399 -2.3209 C 0 0 2 0 0 0 -7.1980 -0.8972 -2.3250 H 0 0 0 0 0 0 -9.0517 0.2906 -2.3360 C 0 0 0 0 0 0 -7.1083 0.9310 -1.0417 C 0 0 2 0 0 0 -7.1994 0.0418 0.2277 C 0 0 0 0 0 0 -5.7472 1.4926 -1.1307 N 0 0 0 0 0 0 -4.5454 0.8924 -1.3484 C 0 0 0 0 0 0 -4.2005 -0.7138 -1.5997 S 0 0 0 0 0 0 -3.5412 1.8001 -1.3708 N 0 0 0 0 0 0 -3.6765 3.1537 -1.2554 N 0 0 0 0 0 0 -2.6542 3.9184 -1.4492 C 0 0 0 0 0 0 -1.3224 3.5086 -1.9545 C 0 0 0 0 0 0 -1.2050 2.6199 -3.0508 C 0 0 0 0 0 0 0.0584 2.2359 -3.5384 C 0 0 0 0 0 0 1.2241 2.7509 -2.9425 C 0 0 0 0 0 0 1.1221 3.6534 -1.8675 C 0 0 0 0 0 0 -0.1418 4.0402 -1.3742 C 0 0 0 0 0 0 -0.2021 4.9239 -0.3304 O 0 0 0 0 0 0 2.4555 2.3889 -3.4022 O 0 0 0 0 0 0 -7.5465 3.5501 -1.0967 C 0 0 0 0 0 0 -8.5938 2.3024 1.0897 H 0 0 0 0 0 0 -9.8531 2.9532 0.0632 H 0 0 0 0 0 0 -9.7130 1.2298 0.2614 H 0 0 0 0 0 0 -8.8502 1.9355 -4.5115 H 0 0 0 0 0 0 -7.7309 3.0210 -3.7281 H 0 0 0 0 0 0 -7.3196 0.2378 -4.4877 H 0 0 0 0 0 0 -6.1443 1.2403 -3.6678 H 0 0 0 0 0 0 -9.5456 -0.1403 -1.4665 H 0 0 0 0 0 0 -9.5172 -0.1299 -3.2294 H 0 0 0 0 0 0 -6.9454 0.6028 1.1268 H 0 0 0 0 0 0 -8.1878 -0.3910 0.3700 H 0 0 0 0 0 0 -6.5194 -0.8065 0.1829 H 0 0 0 0 0 0 -5.6932 2.4952 -1.0257 H 0 0 0 0 0 0 -2.6012 1.4554 -1.5110 H 0 0 0 0 0 0 -2.7711 4.9765 -1.2116 H 0 0 0 0 0 0 -2.0894 2.2338 -3.5379 H 0 0 0 0 0 0 0.1183 1.5520 -4.3728 H 0 0 0 0 0 0 2.0278 4.0451 -1.4282 H 0 0 0 0 0 0 0.6444 5.1868 -0.0010 H 0 0 0 0 0 0 2.4391 1.7646 -4.1120 H 0 0 0 0 0 0 -6.8196 3.6962 -1.8946 H 0 0 0 0 0 0 -8.3201 4.3055 -1.2374 H 0 0 0 0 0 0 -7.0384 3.7822 -0.1597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 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 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC00138042 > 3_S_2_9_5_4 > 7_R_10_9_6_8 > 10_R_12_2_7_11 > 51.3975 > 8.92344e-05 > 1 > 3_S_2_9_5_4 > 7_R_10_9_6_8 > 10_R_12_2_7_11 > 3_S_2_9_5_4 > 7_R_10_9_6_8 > 10_R_12_2_7_11 > ZINC00138042-27 $$$$ ZINC00138499 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.5068 -6.2468 -4.2023 C 0 0 0 0 0 0 4.5678 -6.5077 -3.0389 C 0 0 0 0 0 0 4.2476 -5.4633 -2.1459 C 0 0 0 0 0 0 3.3796 -5.6753 -1.0556 C 0 0 0 0 0 0 2.8255 -6.9657 -0.8669 C 0 0 0 0 0 0 3.1417 -8.0117 -1.7547 C 0 0 0 0 0 0 4.0094 -7.7889 -2.8392 C 0 0 0 0 0 0 4.3752 -9.0953 -3.9084 Cl 0 0 0 0 0 0 3.1308 -4.5850 -0.2484 O 0 0 0 0 0 0 2.2994 -4.7247 0.9102 C 0 0 1 0 0 0 1.4089 -5.3110 0.6835 H 0 0 0 0 0 0 3.0976 -5.3694 2.0598 C 0 0 0 0 0 0 1.7786 -3.3358 1.3149 C 0 0 0 0 0 0 1.1888 -3.1941 2.3848 O 0 0 0 0 0 0 2.0240 -2.3461 0.4404 N 0 0 0 0 0 0 1.6856 -0.9679 0.5007 C 0 0 0 0 0 0 0.6678 -0.4471 1.3346 C 0 0 0 0 0 0 0.3754 0.9308 1.3226 C 0 0 0 0 0 0 1.0942 1.8112 0.4875 C 0 0 0 0 0 0 2.0937 1.2875 -0.3633 C 0 0 0 0 0 0 2.3848 -0.0910 -0.3554 C 0 0 0 0 0 0 0.7587 3.2734 0.4822 C 0 0 0 0 0 0 -0.3774 3.6845 0.6821 O 0 0 0 0 0 0 1.7790 4.1051 0.3184 N 0 0 0 0 0 0 5.0032 -6.4494 -5.1480 H 0 0 0 0 0 0 5.8514 -5.2128 -4.2173 H 0 0 0 0 0 0 6.3819 -6.8939 -4.1347 H 0 0 0 0 0 0 4.6731 -4.4816 -2.2931 H 0 0 0 0 0 0 2.1581 -7.1885 -0.0494 H 0 0 0 0 0 0 2.7168 -8.9932 -1.6043 H 0 0 0 0 0 0 2.4777 -5.4882 2.9495 H 0 0 0 0 0 0 3.4755 -6.3548 1.7925 H 0 0 0 0 0 0 3.9532 -4.7520 2.3347 H 0 0 0 0 0 0 2.5820 -2.6492 -0.3447 H 0 0 0 0 0 0 0.0885 -1.0857 1.9847 H 0 0 0 0 0 0 -0.4086 1.3159 1.9600 H 0 0 0 0 0 0 2.6322 1.9351 -1.0391 H 0 0 0 0 0 0 3.1520 -0.4689 -1.0154 H 0 0 0 0 0 0 2.7117 3.7401 0.2331 H 0 0 0 0 0 0 1.5874 5.0929 0.3464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00138499 > 10_S_9_13_12_11 > -20.9367 > 0.000125786 > 1 > 10_S_9_13_12_11 > 10_S_9_13_12_11 > ZINC00138499-28 $$$$ ZINC00138502 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.2507 2.3457 -2.3666 C 0 0 0 0 0 0 3.4653 2.3120 -1.0679 C 0 0 0 0 0 0 2.2566 1.5860 -0.9971 C 0 0 0 0 0 0 1.5068 1.5434 0.2057 C 0 0 0 0 0 0 1.9917 2.2383 1.3310 C 0 0 0 0 0 0 3.1961 2.9633 1.2666 C 0 0 0 0 0 0 3.9351 3.0028 0.0708 C 0 0 0 0 0 0 5.4097 3.9010 0.0211 Cl 0 0 0 0 0 0 0.3208 0.8596 0.3722 O 0 0 0 0 0 0 -0.2753 0.1739 -0.7354 C 0 0 2 0 0 0 0.4727 -0.3914 -1.2915 H 0 0 0 0 0 0 -0.9967 1.1758 -1.6569 C 0 0 0 0 0 0 -1.2598 -0.8768 -0.1969 C 0 0 0 0 0 0 -1.9488 -1.5231 -0.9847 O 0 0 0 0 0 0 -1.2791 -1.0260 1.1382 N 0 0 0 0 0 0 -2.0468 -1.8990 1.9546 C 0 0 0 0 0 0 -3.2054 -2.5785 1.5079 C 0 0 0 0 0 0 -3.9214 -3.4178 2.3841 C 0 0 0 0 0 0 -3.4911 -3.5961 3.7185 C 0 0 0 0 0 0 -2.3521 -2.8971 4.1691 C 0 0 0 0 0 0 -1.6353 -2.0573 3.2946 C 0 0 0 0 0 0 -4.2486 -4.4774 4.6677 C 0 0 0 0 0 0 -4.2913 -4.2552 5.8715 O 0 0 0 0 0 0 -4.8097 -5.5576 4.1406 N 0 0 0 0 0 0 5.2488 1.9332 -2.2160 H 0 0 0 0 0 0 3.7612 1.7674 -3.1503 H 0 0 0 0 0 0 4.3544 3.3723 -2.7194 H 0 0 0 0 0 0 1.9228 1.0716 -1.8842 H 0 0 0 0 0 0 1.4327 2.2176 2.2549 H 0 0 0 0 0 0 3.5555 3.4925 2.1367 H 0 0 0 0 0 0 -0.3161 1.9250 -2.0581 H 0 0 0 0 0 0 -1.4585 0.6673 -2.5042 H 0 0 0 0 0 0 -1.7852 1.7024 -1.1186 H 0 0 0 0 0 0 -0.6119 -0.4302 1.6072 H 0 0 0 0 0 0 -3.5740 -2.4615 0.5000 H 0 0 0 0 0 0 -4.8128 -3.9084 2.0226 H 0 0 0 0 0 0 -2.0271 -3.0084 5.1944 H 0 0 0 0 0 0 -0.7639 -1.5385 3.6667 H 0 0 0 0 0 0 -4.6992 -5.7481 3.1593 H 0 0 0 0 0 0 -5.2978 -6.1842 4.7586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00138502 > 10_R_9_13_12_11 > -21.7782 > 0.000106213 > 1 > 10_R_9_13_12_11 > 10_R_9_13_12_11 > ZINC00138502-29 $$$$ ZINC00140707 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 5.8441 -1.3269 -0.2467 C 0 0 0 0 0 0 4.8260 -0.1858 -0.2671 C 0 0 0 0 0 0 3.5327 -0.7406 -0.0813 O 0 0 0 0 0 0 2.4442 0.1068 -0.0629 C 0 0 0 0 0 0 2.5402 1.5111 -0.2212 C 0 0 0 0 0 0 1.3866 2.3151 -0.1919 C 0 0 0 0 0 0 0.1150 1.7327 -0.0041 C 0 0 0 0 0 0 0.0177 0.3345 0.1538 C 0 0 0 0 0 0 1.1741 -0.4852 0.1260 C 0 0 0 0 0 0 1.1412 -1.8569 0.2746 O 0 0 0 0 0 0 -0.1125 -2.4920 0.4716 C 0 0 0 0 0 0 -1.1093 2.5488 0.0305 C 0 0 0 0 0 0 -1.0830 3.8263 -0.1065 N 0 0 0 0 0 0 -2.2672 4.4827 -0.0597 N 0 0 0 0 0 0 -2.3995 5.8128 -0.1847 C 0 0 0 0 0 0 -1.4423 6.5753 -0.3098 O 0 0 0 0 0 0 -3.7730 6.3490 -0.0938 C 0 0 0 0 0 0 -4.2329 7.5896 0.2922 C 0 0 0 0 0 0 -5.6255 7.7137 0.2192 N 0 0 0 0 0 0 -6.2035 6.6083 -0.2340 C 0 0 0 0 0 0 -5.0871 5.3096 -0.6053 S 0 0 0 0 0 0 -7.5629 6.4768 -0.3998 N 0 0 0 0 0 0 -3.4204 8.7570 0.7652 C 0 0 0 0 0 0 5.6392 -2.0450 -1.0410 H 0 0 0 0 0 0 6.8574 -0.9504 -0.3861 H 0 0 0 0 0 0 5.8108 -1.8608 0.7032 H 0 0 0 0 0 0 4.8825 0.3387 -1.2222 H 0 0 0 0 0 0 5.0548 0.5237 0.5297 H 0 0 0 0 0 0 3.4903 2.0007 -0.3673 H 0 0 0 0 0 0 1.4872 3.3848 -0.3151 H 0 0 0 0 0 0 -0.9599 -0.0981 0.2966 H 0 0 0 0 0 0 -0.5975 -2.1431 1.3842 H 0 0 0 0 0 0 -0.7778 -2.3336 -0.3781 H 0 0 0 0 0 0 0.0424 -3.5662 0.5719 H 0 0 0 0 0 0 -2.0595 2.0327 0.1786 H 0 0 0 0 0 0 -3.0912 3.9185 0.0731 H 0 0 0 0 0 0 -7.9176 5.7444 -0.9944 H 0 0 0 0 0 0 -8.1142 7.3206 -0.3583 H 0 0 0 0 0 0 -2.7803 9.1355 -0.0321 H 0 0 0 0 0 0 -4.0514 9.5801 1.1010 H 0 0 0 0 0 0 -2.7747 8.4757 1.5971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00140707 > -8.14458 > 9.875e-05 > 1 > ZINC00140707-30 $$$$ ZINC00147100 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.2661 -9.1689 -2.5404 C 0 0 0 0 0 0 -1.0508 -8.6029 -1.3537 C 0 0 0 0 0 0 -0.8503 -7.2019 -1.2889 O 0 0 0 0 0 0 -1.4466 -6.4917 -0.3121 C 0 0 0 0 0 0 -2.1779 -6.9936 0.5436 O 0 0 0 0 0 0 -1.1328 -5.0342 -0.3748 C 0 0 0 0 0 0 -1.6803 -4.1658 0.5967 C 0 0 0 0 0 0 -1.3993 -2.7857 0.5685 C 0 0 0 0 0 0 -0.5518 -2.2524 -0.4233 C 0 0 0 0 0 0 -0.0215 -3.1099 -1.4130 C 0 0 0 0 0 0 -0.3017 -4.4900 -1.3833 C 0 0 0 0 0 0 -0.3406 -0.8476 -0.4446 N 0 0 0 0 0 0 0.8276 -0.1620 -0.5559 C 0 0 0 0 0 0 2.3700 -0.8092 -0.5880 S 0 0 0 0 0 0 0.5438 1.1636 -0.6083 N 0 0 0 0 0 0 1.5416 2.2234 -0.7301 C 0 0 0 0 0 0 0.9092 3.5972 -0.4672 C 0 0 0 0 0 0 1.8808 4.6632 -0.6828 N 0 0 0 0 0 0 2.7510 5.1202 0.3891 C 0 0 0 0 0 0 3.6132 6.1794 -0.3017 C 0 0 0 0 0 0 3.0948 6.1656 -1.6546 N 0 0 0 0 0 0 2.1155 5.2883 -1.8440 C 0 0 0 0 0 0 1.5370 5.0967 -2.9067 O 0 0 0 0 0 0 -0.4011 -10.2478 -2.6153 H 0 0 0 0 0 0 -0.5988 -8.7238 -3.4783 H 0 0 0 0 0 0 0.8009 -8.9717 -2.4341 H 0 0 0 0 0 0 -0.7168 -9.0682 -0.4250 H 0 0 0 0 0 0 -2.1140 -8.8202 -1.4665 H 0 0 0 0 0 0 -2.3211 -4.5594 1.3736 H 0 0 0 0 0 0 -1.8301 -2.1447 1.3237 H 0 0 0 0 0 0 0.6076 -2.7161 -2.1986 H 0 0 0 0 0 0 0.1306 -5.1212 -2.1462 H 0 0 0 0 0 0 -1.1658 -0.3026 -0.2618 H 0 0 0 0 0 0 -0.4199 1.4541 -0.6230 H 0 0 0 0 0 0 2.3576 2.0580 -0.0243 H 0 0 0 0 0 0 1.9706 2.1870 -1.7333 H 0 0 0 0 0 0 0.0537 3.7545 -1.1275 H 0 0 0 0 0 0 0.5321 3.6549 0.5544 H 0 0 0 0 0 0 2.1670 5.5444 1.2071 H 0 0 0 0 0 0 3.3541 4.2977 0.7769 H 0 0 0 0 0 0 4.6714 5.9140 -0.2918 H 0 0 0 0 0 0 3.4906 7.1651 0.1497 H 0 0 0 0 0 0 3.4446 6.7469 -2.3996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 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 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 M END > ZINC00147100 > 11.4354 > 5.76788e-05 > 1 > ZINC00147100-31 $$$$ ZINC00160866 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.4306 1.0096 0.7801 C 0 0 0 0 0 0 -1.1798 1.8173 0.5005 C 0 0 0 0 0 0 -1.2657 3.2008 0.2702 C 0 0 0 0 0 0 -0.1003 3.9454 0.0124 C 0 0 0 0 0 0 1.1717 3.3169 -0.0205 C 0 0 0 0 0 0 2.3812 4.0234 -0.2682 C 0 0 0 0 0 0 3.5929 3.2991 -0.2653 C 0 0 0 0 0 0 3.5767 1.9157 -0.0265 C 0 0 0 0 0 0 2.4309 1.2548 0.2130 N 0 0 0 0 0 0 1.2596 1.9188 0.2165 C 0 0 0 0 0 0 0.0806 1.1921 0.4744 C 0 0 0 0 0 0 4.8112 1.1015 -0.0215 C 0 0 0 0 0 0 6.0335 1.6375 0.4361 C 0 0 0 0 0 0 7.2110 0.8675 0.4298 C 0 0 0 0 0 0 7.1943 -0.4682 -0.0389 C 0 0 0 0 0 0 5.9792 -1.0229 -0.4994 C 0 0 0 0 0 0 4.8033 -0.2323 -0.4864 C 0 0 0 0 0 0 6.0160 -2.3285 -0.9451 O 0 0 0 0 0 0 4.8048 -2.9311 -1.3752 C 0 0 0 0 0 0 8.3096 -1.2796 -0.0745 O 0 0 0 0 0 0 9.5446 -0.7559 0.3886 C 0 0 0 0 0 0 2.4301 5.4981 -0.5522 C 0 0 0 0 0 0 1.6754 6.0433 -1.3564 O 0 0 0 0 0 0 3.3531 6.1691 0.1489 N 0 0 0 0 0 0 3.5264 7.5437 -0.0192 N 0 0 0 0 0 0 -2.6356 0.9911 1.8507 H 0 0 0 0 0 0 -3.2941 1.4407 0.2725 H 0 0 0 0 0 0 -2.3176 -0.0181 0.4336 H 0 0 0 0 0 0 -2.2259 3.6993 0.2868 H 0 0 0 0 0 0 -0.2133 5.0044 -0.1637 H 0 0 0 0 0 0 4.5268 3.7908 -0.4964 H 0 0 0 0 0 0 0.1658 0.1319 0.6544 H 0 0 0 0 0 0 6.0720 2.6493 0.8099 H 0 0 0 0 0 0 8.1172 1.3256 0.7937 H 0 0 0 0 0 0 3.8637 -0.6304 -0.8360 H 0 0 0 0 0 0 4.3877 -2.4143 -2.2405 H 0 0 0 0 0 0 5.0022 -3.9613 -1.6712 H 0 0 0 0 0 0 4.0642 -2.9548 -0.5745 H 0 0 0 0 0 0 10.3156 -1.5206 0.2947 H 0 0 0 0 0 0 9.8603 0.1040 -0.2035 H 0 0 0 0 0 0 9.4884 -0.4726 1.4404 H 0 0 0 0 0 0 3.9331 5.6728 0.8095 H 0 0 0 0 0 0 3.2069 7.7834 -0.9590 H 0 0 0 0 0 0 2.9183 8.0368 0.6325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00160866 > -14.6697 > 5.75524e-05 > 1 > ZINC00160866-32 $$$$ ZINC00178348 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.2985 1.2069 0.3945 C 0 0 0 0 0 0 0.9476 -0.2806 0.3355 C 0 0 0 0 0 0 1.0160 -0.7019 -1.0193 O 0 0 0 0 0 0 0.7861 -2.0335 -1.3002 C 0 0 0 0 0 0 0.4030 -3.0043 -0.3423 C 0 0 0 0 0 0 0.1982 -4.3540 -0.7199 C 0 0 0 0 0 0 0.3731 -4.7208 -2.0722 C 0 0 0 0 0 0 0.7458 -3.7617 -3.0318 C 0 0 0 0 0 0 0.9499 -2.4278 -2.6409 C 0 0 0 0 0 0 1.3130 -1.4881 -3.5547 O 0 0 0 0 0 0 -0.2012 -5.4381 0.2833 C 0 0 1 0 0 0 -1.1105 -5.9129 -0.0891 H 0 0 0 0 0 0 0.8295 -6.4694 0.3776 N 0 0 0 0 0 0 1.8655 -6.1800 1.2578 C 0 0 0 0 0 0 1.7401 -5.3535 2.3412 C 0 0 0 0 0 0 2.9596 -5.2245 3.0821 C 0 0 0 0 0 0 3.9787 -5.9618 2.5247 C 0 0 0 0 0 0 3.4690 -6.8288 1.0972 S 0 0 0 0 0 0 5.3756 -6.0370 3.0460 C 0 0 0 0 0 0 5.6725 -4.8966 4.0357 C 0 0 0 0 0 0 4.5076 -4.6892 5.0238 C 0 0 0 0 0 0 3.1735 -4.3791 4.3113 C 0 0 0 0 0 0 0.4109 -4.7237 2.6051 C 0 0 0 0 0 0 0.1417 -4.0752 3.6148 O 0 0 0 0 0 0 -0.4992 -4.9412 1.6384 N 0 0 0 0 0 0 2.3039 1.3863 0.0130 H 0 0 0 0 0 0 0.6023 1.7968 -0.2019 H 0 0 0 0 0 0 1.2584 1.5762 1.4194 H 0 0 0 0 0 0 1.6502 -0.8475 0.9487 H 0 0 0 0 0 0 -0.0568 -0.4360 0.7326 H 0 0 0 0 0 0 0.2710 -2.7175 0.6872 H 0 0 0 0 0 0 0.2198 -5.7445 -2.3803 H 0 0 0 0 0 0 0.8781 -4.0460 -4.0655 H 0 0 0 0 0 0 1.4092 -0.6609 -3.1016 H 0 0 0 0 0 0 1.0932 -6.9165 -0.4895 H 0 0 0 0 0 0 5.5123 -6.9967 3.5456 H 0 0 0 0 0 0 6.0893 -6.0133 2.2218 H 0 0 0 0 0 0 6.6043 -5.0915 4.5674 H 0 0 0 0 0 0 5.8229 -3.9709 3.4784 H 0 0 0 0 0 0 4.3883 -5.6043 5.6055 H 0 0 0 0 0 0 4.7412 -3.9013 5.7404 H 0 0 0 0 0 0 3.1581 -3.3270 4.0253 H 0 0 0 0 0 0 2.3526 -4.5091 5.0174 H 0 0 0 0 0 0 -1.4240 -4.5815 1.8090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 M END > ZINC00178348 > 11_R_13_25_6_12 > -22.4563 > 9.99613e-05 > 1 > 11_R_13_25_6_12 > 11_R_13_25_6_12 > ZINC00178348-33 $$$$ ZINC00190506 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.3795 -0.2879 6.9921 C 0 0 0 0 0 0 -4.0475 0.6934 7.9075 C 0 0 0 0 0 0 -4.0751 2.0714 7.8119 C 0 0 0 0 0 0 -4.9877 2.7825 9.1238 S 0 0 0 0 0 0 -5.2888 1.1709 9.7401 C 0 0 0 0 0 0 -4.7457 0.2003 9.0165 N 0 0 0 0 0 0 -6.0262 0.9451 10.8807 N 0 0 0 0 0 0 -3.4815 2.9691 6.8213 C 0 0 0 0 0 0 -3.5548 4.3423 6.7712 C 0 0 0 0 0 0 -2.7001 5.0187 5.4125 S 0 0 0 0 0 0 -2.2499 3.3874 4.9433 C 0 0 0 0 0 0 -2.7314 2.4519 5.7568 N 0 0 0 0 0 0 -1.4946 3.0830 3.8251 N 0 0 0 0 0 0 -1.0888 3.7755 2.7463 C 0 0 0 0 0 0 -0.4892 5.0473 2.8627 C 0 0 0 0 0 0 -0.0642 5.7565 1.7228 C 0 0 0 0 0 0 -0.2403 5.1647 0.4490 C 0 0 0 0 0 0 -0.8221 3.8878 0.3289 C 0 0 0 0 0 0 -1.2480 3.1774 1.4774 C 0 0 0 0 0 0 -1.8143 1.9178 1.4411 O 0 0 0 0 0 0 -2.0199 1.3097 0.1750 C 0 0 0 0 0 0 0.5038 6.9946 1.9315 O 0 0 0 0 0 0 0.9464 7.7299 0.8002 C 0 0 0 0 0 0 -2.3045 -0.1134 6.9476 H 0 0 0 0 0 0 -3.5318 -1.3161 7.3208 H 0 0 0 0 0 0 -3.7704 -0.2065 5.9780 H 0 0 0 0 0 0 -5.9994 0.0206 11.2822 H 0 0 0 0 0 0 -6.2109 1.7074 11.5135 H 0 0 0 0 0 0 -4.0648 5.0014 7.4550 H 0 0 0 0 0 0 -1.5900 2.1039 3.5949 H 0 0 0 0 0 0 -0.3408 5.4916 3.8351 H 0 0 0 0 0 0 0.0690 5.6672 -0.4543 H 0 0 0 0 0 0 -0.9276 3.4729 -0.6609 H 0 0 0 0 0 0 -2.4871 0.3351 0.3163 H 0 0 0 0 0 0 -1.0764 1.1495 -0.3483 H 0 0 0 0 0 0 -2.6854 1.9060 -0.4507 H 0 0 0 0 0 0 1.7254 7.1940 0.2563 H 0 0 0 0 0 0 0.1211 7.9552 0.1235 H 0 0 0 0 0 0 1.3690 8.6785 1.1311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00190506 > -33.2169 > 0.000162729 > 1 > ZINC00190506-34 $$$$ ZINC00197386 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.9077 -2.2583 2.3667 C 0 0 0 0 0 0 5.1069 -1.7431 1.3308 C 0 0 0 0 0 0 3.8884 -1.1029 1.6328 C 0 0 0 0 0 0 3.4514 -0.9678 2.9741 C 0 0 0 0 0 0 4.2700 -1.4923 4.0047 C 0 0 0 0 0 0 5.4889 -2.1328 3.7042 C 0 0 0 0 0 0 2.1682 -0.2937 3.2918 C 0 0 0 0 0 0 1.8177 -0.1977 4.5735 N 0 0 0 0 0 0 0.6612 0.4089 4.8714 C 0 0 0 0 0 0 -0.1782 0.9298 3.8737 C 0 0 0 0 0 0 0.2938 0.7787 2.5626 C 0 0 0 0 0 0 1.4497 0.1737 2.2741 N 0 0 0 0 0 0 -0.6013 1.3913 1.1697 S 0 0 0 0 0 0 0.4059 0.9531 -0.2858 C 0 0 0 0 0 0 -0.1784 1.3851 -1.6289 C 0 0 0 0 0 0 0.4565 1.1901 -2.6642 O 0 0 0 0 0 0 -1.3847 1.9686 -1.6312 N 0 0 0 0 0 0 -1.9819 2.3745 -2.8237 N 0 0 0 0 0 0 -1.4908 1.6338 4.2015 C 0 0 0 0 0 0 -1.9499 1.4245 5.6542 C 0 0 0 0 0 0 -0.7800 1.5361 6.6408 C 0 0 0 0 0 0 0.3039 0.4880 6.3453 C 0 0 0 0 0 0 6.8422 -2.7492 2.1355 H 0 0 0 0 0 0 5.4258 -1.8378 0.3027 H 0 0 0 0 0 0 3.2873 -0.7138 0.8240 H 0 0 0 0 0 0 3.9632 -1.4044 5.0368 H 0 0 0 0 0 0 6.1016 -2.5274 4.5019 H 0 0 0 0 0 0 0.5489 -0.1275 -0.3039 H 0 0 0 0 0 0 1.3938 1.4017 -0.1788 H 0 0 0 0 0 0 -1.8756 2.1026 -0.7564 H 0 0 0 0 0 0 -1.7152 3.3385 -3.0151 H 0 0 0 0 0 0 -1.5865 1.8051 -3.5733 H 0 0 0 0 0 0 -1.3492 2.6991 4.0131 H 0 0 0 0 0 0 -2.2749 1.2982 3.5213 H 0 0 0 0 0 0 -2.7371 2.1373 5.9041 H 0 0 0 0 0 0 -2.3963 0.4334 5.7516 H 0 0 0 0 0 0 -0.3447 2.5327 6.5570 H 0 0 0 0 0 0 -1.1291 1.4338 7.6683 H 0 0 0 0 0 0 1.2008 0.7018 6.9279 H 0 0 0 0 0 0 -0.0421 -0.4986 6.6542 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00197386 > -100.646 > 6.7894e-05 > 1 > ZINC00197386-35 $$$$ ZINC00200626 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.7816 10.9121 3.9338 C 0 0 0 0 0 0 1.0994 9.6410 3.1675 C 0 0 0 0 0 0 2.1853 9.6283 2.2682 C 0 0 0 0 0 0 2.5019 8.4643 1.5435 C 0 0 0 0 0 0 1.7269 7.2927 1.7055 C 0 0 0 0 0 0 0.6476 7.3056 2.6133 C 0 0 0 0 0 0 0.3258 8.4697 3.3425 C 0 0 0 0 0 0 -0.8484 8.4449 4.3046 C 0 0 0 0 0 0 1.9833 6.0702 1.0294 N 0 0 0 0 0 0 2.7312 5.8288 -0.0610 C 0 0 0 0 0 0 3.3501 6.6800 -0.6942 O 0 0 0 0 0 0 2.7983 4.3681 -0.5172 C 0 0 0 0 0 0 1.4319 3.8072 -0.9935 C 0 0 0 0 0 0 1.0301 2.5705 -0.2793 N 0 0 0 0 0 0 0.4890 2.7077 0.9705 C 0 0 0 0 0 0 0.3624 3.7886 1.5561 O 0 0 0 0 0 0 0.0800 1.4502 1.6026 C 0 0 0 0 0 0 0.2383 0.2448 1.0178 C 0 0 0 0 0 0 -0.2134 -0.8641 1.7849 C 0 0 0 0 0 0 -0.7253 -0.4394 2.9906 C 0 0 0 0 0 0 -0.6479 1.3107 3.1748 S 0 0 0 0 0 0 0.8256 0.2309 -0.2603 N 0 0 0 0 0 0 0.9692 -0.6511 -0.7291 H 0 0 0 0 0 0 1.2216 1.3547 -0.9047 C 0 0 0 0 0 0 1.7362 1.2426 -2.0147 O 0 0 0 0 0 0 0.8548 10.7389 5.0075 H 0 0 0 0 0 0 1.4728 11.7151 3.6768 H 0 0 0 0 0 0 -0.2276 11.2540 3.7039 H 0 0 0 0 0 0 2.7884 10.5131 2.1264 H 0 0 0 0 0 0 3.3477 8.4939 0.8737 H 0 0 0 0 0 0 0.0554 6.4116 2.7489 H 0 0 0 0 0 0 -0.5157 8.6686 5.3183 H 0 0 0 0 0 0 -1.5959 9.1827 4.0127 H 0 0 0 0 0 0 -1.3315 7.4677 4.3195 H 0 0 0 0 0 0 1.4572 5.2728 1.3737 H 0 0 0 0 0 0 3.2121 3.7789 0.3018 H 0 0 0 0 0 0 3.5246 4.2915 -1.3280 H 0 0 0 0 0 0 1.4761 3.6562 -2.0735 H 0 0 0 0 0 0 0.6411 4.5536 -0.8860 H 0 0 0 0 0 0 -0.1538 -1.8907 1.4511 H 0 0 0 0 0 0 -1.1432 -1.0410 3.7861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 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 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC00200626 > -0.401671 > 0.000129148 > 1 > ZINC00200626-36 $$$$ ZINC00202170 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.0736 -9.2715 -2.3280 C 0 0 0 0 0 0 2.0186 -8.5802 -1.3616 C 0 0 0 0 0 0 2.8721 -9.2574 -0.5446 C 0 0 0 0 0 0 3.7372 -8.4910 0.3678 C 0 0 0 0 0 0 4.5336 -8.9797 1.1670 O 0 0 0 0 0 0 3.6105 -7.1541 0.2907 N 0 0 0 0 0 0 4.2013 -6.6133 0.8995 H 0 0 0 0 0 0 2.7316 -6.5054 -0.5673 C 0 0 0 0 0 0 1.9647 -7.1814 -1.3591 N 0 0 0 0 0 0 2.8568 -4.7110 -0.3678 S 0 0 0 0 0 0 1.6604 -4.1635 -1.6257 C 0 0 0 0 0 0 1.4955 -2.6480 -1.7182 C 0 0 0 0 0 0 1.2627 -2.1442 -2.8134 O 0 0 0 0 0 0 1.5870 -1.9615 -0.5639 N 0 0 0 0 0 0 1.4781 -0.5643 -0.3215 C 0 0 0 0 0 0 1.5274 0.4224 -1.3344 C 0 0 0 0 0 0 1.4267 1.7867 -1.0019 C 0 0 0 0 0 0 1.2811 2.1988 0.3362 C 0 0 0 0 0 0 1.2407 1.2117 1.3505 C 0 0 0 0 0 0 1.3416 -0.1538 1.0210 C 0 0 0 0 0 0 1.1902 3.5538 0.5660 O 0 0 0 0 0 0 1.0317 3.9981 1.9052 C 0 0 0 0 0 0 2.9544 -10.7797 -0.4997 C 0 0 0 0 0 0 3.9984 -11.2906 -1.4736 C 0 0 0 0 0 0 5.1130 -11.9430 -1.1111 C 0 0 0 0 0 0 0.5766 -8.5511 -2.9788 H 0 0 0 0 0 0 1.6145 -9.9741 -2.9619 H 0 0 0 0 0 0 0.3039 -9.8176 -1.7823 H 0 0 0 0 0 0 0.6863 -4.6059 -1.4156 H 0 0 0 0 0 0 1.9759 -4.5439 -2.5982 H 0 0 0 0 0 0 1.7428 -2.5333 0.2508 H 0 0 0 0 0 0 1.6487 0.1649 -2.3754 H 0 0 0 0 0 0 1.4635 2.5291 -1.7856 H 0 0 0 0 0 0 1.1332 1.4766 2.3908 H 0 0 0 0 0 0 1.3074 -0.8834 1.8166 H 0 0 0 0 0 0 0.9695 5.0862 1.9178 H 0 0 0 0 0 0 0.1131 3.6105 2.3478 H 0 0 0 0 0 0 1.8823 3.7097 2.5241 H 0 0 0 0 0 0 3.1856 -11.1123 0.5138 H 0 0 0 0 0 0 1.9919 -11.2259 -0.7472 H 0 0 0 0 0 0 3.8123 -11.1041 -2.5219 H 0 0 0 0 0 0 5.8241 -12.2859 -1.8483 H 0 0 0 0 0 0 5.3331 -12.1412 -0.0716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00202170 > -29.0544 > 0.00013566 > 1 > ZINC00202170-37 $$$$ ZINC00202215 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 5.7279 -1.1514 -4.1042 C 0 0 0 0 0 0 5.4769 -2.4745 -3.3628 C 0 0 0 0 0 0 6.1400 -2.5030 -2.0469 N 0 0 0 0 0 0 7.4849 -3.1059 -2.1078 C 0 0 0 0 0 0 7.4426 -4.6252 -1.8783 C 0 0 0 0 0 0 5.5714 -2.0203 -0.8883 C 0 0 0 0 0 0 6.3221 -2.0731 0.6105 S 0 0 0 0 0 0 3.9550 -1.3206 -1.1009 S 0 0 0 0 0 0 3.4798 -0.7648 0.5667 C 0 0 0 0 0 0 2.1115 -0.1306 0.4916 C 0 0 0 0 0 0 1.0760 -0.9430 0.6778 N 0 0 0 0 0 0 -0.0686 -0.3061 0.5657 C 0 0 0 0 0 0 -0.2842 0.9606 0.2872 N 0 0 0 0 0 0 0.8474 1.6306 0.1251 C 0 0 0 0 0 0 2.0803 1.1693 0.2112 N 0 0 0 0 0 0 0.7898 2.9738 -0.1629 N 0 0 0 0 0 0 -0.1902 3.8972 -0.2345 C 0 0 0 0 0 0 -1.4605 3.6073 -0.7822 C 0 0 0 0 0 0 -2.4495 4.6070 -0.8597 C 0 0 0 0 0 0 -2.1760 5.9079 -0.3971 C 0 0 0 0 0 0 -0.9100 6.2071 0.1406 C 0 0 0 0 0 0 0.0789 5.2070 0.2179 C 0 0 0 0 0 0 -1.1763 -1.0677 0.7556 N 0 0 0 0 0 0 5.2614 -1.1680 -5.0895 H 0 0 0 0 0 0 5.3185 -0.2983 -3.5629 H 0 0 0 0 0 0 6.7940 -0.9736 -4.2485 H 0 0 0 0 0 0 5.8636 -3.2920 -3.9729 H 0 0 0 0 0 0 4.4092 -2.6814 -3.2878 H 0 0 0 0 0 0 7.9210 -2.9084 -3.0879 H 0 0 0 0 0 0 8.1735 -2.6354 -1.4050 H 0 0 0 0 0 0 7.0604 -4.8688 -0.8865 H 0 0 0 0 0 0 6.8101 -5.1238 -2.6129 H 0 0 0 0 0 0 8.4418 -5.0540 -1.9576 H 0 0 0 0 0 0 4.1939 -0.0336 0.9473 H 0 0 0 0 0 0 3.4518 -1.6069 1.2595 H 0 0 0 0 0 0 1.7170 3.3620 -0.1563 H 0 0 0 0 0 0 -1.6875 2.6168 -1.1485 H 0 0 0 0 0 0 -3.4181 4.3724 -1.2759 H 0 0 0 0 0 0 -2.9354 6.6745 -0.4561 H 0 0 0 0 0 0 -0.6961 7.2048 0.4951 H 0 0 0 0 0 0 1.0433 5.4570 0.6355 H 0 0 0 0 0 0 -2.0566 -0.6722 0.4712 H 0 0 0 0 0 0 -1.0566 -2.0661 0.7411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00202215 > -211.094 > 0.000139595 > 1 > ZINC00202215-38 $$$$ ZINC00203813 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 7.7000 -6.5180 1.2676 C 0 0 0 0 0 0 6.5001 -5.8404 0.6040 C 0 0 0 0 0 0 5.3452 -6.1245 1.3783 O 0 0 0 0 0 0 4.1263 -5.6355 0.9547 C 0 0 0 0 0 0 3.9638 -4.8208 -0.1932 C 0 0 0 0 0 0 2.6907 -4.3543 -0.5651 C 0 0 0 0 0 0 1.5592 -4.6917 0.2031 C 0 0 0 0 0 0 1.7144 -5.5039 1.3453 C 0 0 0 0 0 0 2.9935 -5.9810 1.7275 C 0 0 0 0 0 0 3.2106 -6.7755 2.8344 O 0 0 0 0 0 0 2.0878 -7.2418 3.5663 C 0 0 0 0 0 0 0.1801 -4.1784 -0.2010 C 0 0 1 0 0 0 -0.5368 -4.5223 0.5452 H 0 0 0 0 0 0 0.0871 -2.6602 -0.1804 C 0 0 0 0 0 0 0.6715 -1.9080 0.8632 C 0 0 0 0 0 0 0.5685 -0.5039 0.8708 C 0 0 0 0 0 0 -0.1268 0.1541 -0.1619 C 0 0 0 0 0 0 -0.7193 -0.5941 -1.1966 C 0 0 0 0 0 0 -0.6198 -1.9996 -1.2120 C 0 0 0 0 0 0 -1.2254 -2.6872 -2.2410 O 0 0 0 0 0 0 -0.9809 -4.0260 -2.4233 C 0 0 0 0 0 0 -0.3041 -4.7655 -1.5158 C 0 0 0 0 0 0 -0.0491 -6.1547 -1.7286 C 0 0 0 0 0 0 0.1136 -7.2846 -1.9278 N 0 0 0 0 0 0 -1.4994 -4.4846 -3.6205 N 0 0 0 0 0 0 -0.2335 1.5138 -0.1659 O 0 0 0 0 0 0 7.5552 -7.5971 1.3223 H 0 0 0 0 0 0 8.6159 -6.3289 0.7079 H 0 0 0 0 0 0 7.8427 -6.1482 2.2831 H 0 0 0 0 0 0 6.3809 -6.2194 -0.4123 H 0 0 0 0 0 0 6.6692 -4.7637 0.5529 H 0 0 0 0 0 0 4.8039 -4.5359 -0.8068 H 0 0 0 0 0 0 2.5861 -3.7279 -1.4400 H 0 0 0 0 0 0 0.8378 -5.7518 1.9227 H 0 0 0 0 0 0 1.5433 -6.4174 4.0280 H 0 0 0 0 0 0 1.4099 -7.8174 2.9344 H 0 0 0 0 0 0 2.4295 -7.8988 4.3660 H 0 0 0 0 0 0 1.2070 -2.4048 1.6596 H 0 0 0 0 0 0 1.0267 0.0552 1.6734 H 0 0 0 0 0 0 -1.2565 -0.0881 -1.9851 H 0 0 0 0 0 0 -1.4029 -5.4387 -3.9443 H 0 0 0 0 0 0 -1.9804 -3.8563 -4.2502 H 0 0 0 0 0 0 0.1975 1.9339 0.5620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 22 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 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00203813 > 12_S_22_14_7_13 > 41.1686 > 5.54244e-05 > 1 > 12_S_22_14_7_13 > 12_S_22_14_7_13 > ZINC00203813-39 $$$$ ZINC00203814 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.8097 -3.1182 7.5462 C 0 0 0 0 0 0 2.5588 -2.1819 6.3632 C 0 0 0 0 0 0 2.4027 -2.9732 5.1956 O 0 0 0 0 0 0 2.1376 -2.3420 3.9975 C 0 0 0 0 0 0 2.0565 -0.9348 3.8532 C 0 0 0 0 0 0 1.7858 -0.3584 2.5997 C 0 0 0 0 0 0 1.5934 -1.1766 1.4693 C 0 0 0 0 0 0 1.6708 -2.5779 1.6071 C 0 0 0 0 0 0 1.9412 -3.1688 2.8671 C 0 0 0 0 0 0 2.0324 -4.5311 3.0657 O 0 0 0 0 0 0 1.7244 -5.3970 1.9844 C 0 0 0 0 0 0 1.3055 -0.5466 0.1096 C 0 0 2 0 0 0 1.2310 -1.3510 -0.6229 H 0 0 0 0 0 0 2.4393 0.3414 -0.3803 C 0 0 0 0 0 0 3.7888 -0.0484 -0.2276 C 0 0 0 0 0 0 4.8254 0.7821 -0.6945 C 0 0 0 0 0 0 4.5164 2.0034 -1.3237 C 0 0 0 0 0 0 3.1723 2.3884 -1.4867 C 0 0 0 0 0 0 2.1291 1.5633 -1.0213 C 0 0 0 0 0 0 0.8299 1.9798 -1.2138 O 0 0 0 0 0 0 -0.2093 1.3287 -0.5964 C 0 0 0 0 0 0 -0.0388 0.1594 0.0611 C 0 0 0 0 0 0 -1.1301 -0.4974 0.7075 C 0 0 0 0 0 0 -2.0469 -1.0106 1.1962 N 0 0 0 0 0 0 -1.4010 2.0168 -0.7338 N 0 0 0 0 0 0 5.5115 2.8168 -1.7802 O 0 0 0 0 0 0 3.7090 -3.7135 7.3870 H 0 0 0 0 0 0 2.9367 -2.5559 8.4711 H 0 0 0 0 0 0 1.9741 -3.8052 7.6816 H 0 0 0 0 0 0 3.4026 -1.4993 6.2508 H 0 0 0 0 0 0 1.6598 -1.5915 6.5472 H 0 0 0 0 0 0 2.2011 -0.2720 4.6918 H 0 0 0 0 0 0 1.7344 0.7175 2.5066 H 0 0 0 0 0 0 1.5219 -3.1896 0.7314 H 0 0 0 0 0 0 0.7104 -5.2326 1.6171 H 0 0 0 0 0 0 2.4328 -5.2767 1.1639 H 0 0 0 0 0 0 1.7876 -6.4306 2.3243 H 0 0 0 0 0 0 4.0350 -0.9838 0.2542 H 0 0 0 0 0 0 5.8514 0.4708 -0.5637 H 0 0 0 0 0 0 2.9370 3.3230 -1.9741 H 0 0 0 0 0 0 -2.2763 1.7084 -0.3296 H 0 0 0 0 0 0 -1.4357 2.8967 -1.2309 H 0 0 0 0 0 0 6.3811 2.4825 -1.6242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 22 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 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00203814 > 12_R_22_14_7_13 > 41.1686 > 8.28264e-05 > 1 > 12_R_22_14_7_13 > 12_R_22_14_7_13 > ZINC00203814-40 $$$$ ZINC00204309 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.2938 0.7569 0.1782 C 0 0 0 0 0 0 -0.5591 1.2125 1.3391 C 0 0 0 0 0 0 -0.0635 1.6068 2.6430 C 0 0 0 0 0 0 -1.0835 2.0273 3.4782 C 0 0 0 0 0 0 -2.6410 1.8951 2.7265 S 0 0 0 0 0 0 -1.9325 1.3116 1.2461 C 0 0 0 0 0 0 -2.8835 0.9698 0.1623 C 0 0 0 0 0 0 -2.6505 0.0187 -0.5805 O 0 0 0 0 0 0 -3.9295 1.8040 0.0198 N 0 0 0 0 0 0 -5.0118 1.7527 -0.9003 C 0 0 0 0 0 0 -5.7794 2.9247 -1.0614 C 0 0 0 0 0 0 -6.8791 2.9497 -1.9410 C 0 0 0 0 0 0 -7.2375 1.7922 -2.6739 C 0 0 0 0 0 0 -6.4760 0.6206 -2.5019 C 0 0 0 0 0 0 -5.3761 0.5929 -1.6238 C 0 0 0 0 0 0 -8.2952 1.7260 -3.5538 O 0 0 0 0 0 0 -9.0740 2.8960 -3.7555 C 0 0 0 0 0 0 -1.0485 2.5053 4.7839 N 0 0 0 0 0 0 1.3477 1.5817 3.0741 C 0 0 0 0 0 0 1.8156 2.2637 3.9903 O 0 0 0 0 0 0 2.1051 0.6960 2.3866 O 0 0 0 0 0 0 3.4899 0.5321 2.6634 C 0 0 0 0 0 0 3.6784 -0.6023 3.6810 C 0 0 0 0 0 0 4.1948 0.2337 1.3346 C 0 0 0 0 0 0 0.5918 -0.2854 0.2947 H 0 0 0 0 0 0 1.1981 1.3571 0.0808 H 0 0 0 0 0 0 -0.2214 0.8393 -0.7783 H 0 0 0 0 0 0 -3.9243 2.5913 0.6475 H 0 0 0 0 0 0 -5.5289 3.8222 -0.5153 H 0 0 0 0 0 0 -7.4327 3.8708 -2.0351 H 0 0 0 0 0 0 -6.7410 -0.2713 -3.0503 H 0 0 0 0 0 0 -4.8326 -0.3338 -1.5181 H 0 0 0 0 0 0 -9.8608 2.6837 -4.4792 H 0 0 0 0 0 0 -9.5550 3.2188 -2.8312 H 0 0 0 0 0 0 -8.4708 3.7125 -4.1546 H 0 0 0 0 0 0 -0.1687 2.6791 5.2567 H 0 0 0 0 0 0 -1.8641 2.7874 5.3089 H 0 0 0 0 0 0 3.9125 1.4533 3.0682 H 0 0 0 0 0 0 3.2650 -1.5409 3.3108 H 0 0 0 0 0 0 4.7346 -0.7630 3.8977 H 0 0 0 0 0 0 3.1825 -0.3685 4.6236 H 0 0 0 0 0 0 5.2673 0.1029 1.4801 H 0 0 0 0 0 0 3.8056 -0.6749 0.8741 H 0 0 0 0 0 0 4.0552 1.0516 0.6274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 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 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00204309 > 33.8482 > 5.77482e-05 > 1 > ZINC00204309-41 $$$$ ZINC00205663 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.2108 3.3529 -0.8267 C 0 0 0 0 0 0 1.4467 1.9042 -0.4528 C 0 0 0 0 0 0 1.1702 1.4566 0.8541 C 0 0 0 0 0 0 1.3920 0.1113 1.2063 C 0 0 0 0 0 0 1.9028 -0.8027 0.2534 C 0 0 0 0 0 0 2.1694 -0.3482 -1.0560 C 0 0 0 0 0 0 1.9474 0.9971 -1.4073 C 0 0 0 0 0 0 2.1372 -2.1785 0.5227 N 0 0 0 0 0 0 2.2660 -2.8165 1.7004 C 0 0 0 0 0 0 2.1939 -2.2736 2.8003 O 0 0 0 0 0 0 2.5109 -4.3224 1.6301 C 0 0 0 0 0 0 3.5536 -4.8379 0.2279 S 0 0 0 0 0 0 3.5541 -6.6548 0.4317 C 0 0 0 0 0 0 2.8830 -7.2431 1.3762 N 0 0 0 0 0 0 2.9516 -8.6290 1.5302 C 0 0 0 0 0 0 2.2800 -9.2186 2.3735 O 0 0 0 0 0 0 3.8785 -9.3531 0.6603 C 0 0 0 0 0 0 4.5553 -8.7110 -0.3137 C 0 0 0 0 0 0 4.3529 -7.3409 -0.5096 N 0 0 0 0 0 0 4.9249 -6.7003 -1.7001 C 0 0 0 0 0 0 6.3478 -6.2200 -1.4878 C 0 0 0 0 0 0 7.3797 -6.5318 -2.2866 C 0 0 0 0 0 0 5.4374 -9.4497 -1.0836 N 0 0 0 0 0 0 2.1020 3.9448 -0.6172 H 0 0 0 0 0 0 0.9745 3.4496 -1.8867 H 0 0 0 0 0 0 0.3794 3.7706 -0.2581 H 0 0 0 0 0 0 0.7845 2.1410 1.5958 H 0 0 0 0 0 0 1.1558 -0.1956 2.2140 H 0 0 0 0 0 0 2.5537 -1.0259 -1.8040 H 0 0 0 0 0 0 2.1641 1.3289 -2.4124 H 0 0 0 0 0 0 2.2945 -2.7629 -0.2832 H 0 0 0 0 0 0 2.9808 -4.6506 2.5581 H 0 0 0 0 0 0 1.5452 -4.8245 1.5682 H 0 0 0 0 0 0 4.0114 -10.4120 0.8260 H 0 0 0 0 0 0 4.9014 -7.4031 -2.5335 H 0 0 0 0 0 0 4.3123 -5.8677 -2.0429 H 0 0 0 0 0 0 6.5130 -5.5794 -0.6324 H 0 0 0 0 0 0 7.2530 -7.1619 -3.1550 H 0 0 0 0 0 0 8.3717 -6.1550 -2.0818 H 0 0 0 0 0 0 6.1339 -8.9629 -1.6305 H 0 0 0 0 0 0 5.6951 -10.3874 -0.8118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 34 1 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 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00205663 > 7.22419 > 9.30926e-05 > 1 > ZINC00205663-42 $$$$ ZINC00205700 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.3110 -0.0328 4.4078 C 0 0 0 0 0 0 -5.1189 -0.8203 3.3619 C 0 0 0 0 0 0 -5.0028 -0.2760 1.9177 C 0 0 1 0 0 0 -5.2087 0.7934 1.9723 H 0 0 0 0 0 0 -3.6029 -0.4581 1.3001 C 0 0 0 0 0 0 -2.8321 -1.2984 1.7634 O 0 0 0 0 0 0 -3.3041 0.3252 0.2502 N 0 0 0 0 0 0 -2.1174 0.3498 -0.5271 C 0 0 0 0 0 0 -0.8442 0.0350 0.0039 C 0 0 0 0 0 0 0.3002 0.1043 -0.8108 C 0 0 0 0 0 0 0.1811 0.4968 -2.1557 C 0 0 0 0 0 0 -1.0815 0.8226 -2.6862 C 0 0 0 0 0 0 -2.2426 0.7544 -1.8757 C 0 0 0 0 0 0 -3.5115 1.0568 -2.3268 O 0 0 0 0 0 0 -3.6774 1.3828 -3.6989 C 0 0 0 0 0 0 -6.2832 -1.0400 0.8689 S 0 0 0 0 0 0 -6.5848 0.2640 -0.3549 C 0 0 0 0 0 0 -7.5114 -0.1593 -1.3048 N 0 0 0 0 0 0 -7.9016 -1.0850 -1.2352 H 0 0 0 0 0 0 -7.9256 0.5974 -2.3389 C 0 0 0 0 0 0 -8.7411 0.1658 -3.1483 O 0 0 0 0 0 0 -7.3281 1.9288 -2.3983 C 0 0 0 0 0 0 -6.4292 2.3128 -1.4616 C 0 0 0 0 0 0 -6.0618 1.4482 -0.4249 N 0 0 0 0 0 0 -5.7681 3.6747 -1.4797 C 0 0 0 0 0 0 -4.6069 1.0162 4.4321 H 0 0 0 0 0 0 -4.4673 -0.4439 5.4055 H 0 0 0 0 0 0 -3.2404 -0.0756 4.2037 H 0 0 0 0 0 0 -6.1669 -0.8048 3.6620 H 0 0 0 0 0 0 -4.8209 -1.8699 3.3876 H 0 0 0 0 0 0 -4.0621 0.8864 -0.1235 H 0 0 0 0 0 0 -0.7282 -0.2571 1.0373 H 0 0 0 0 0 0 1.2688 -0.1422 -0.4003 H 0 0 0 0 0 0 1.0603 0.5505 -2.7814 H 0 0 0 0 0 0 -1.1307 1.1233 -3.7210 H 0 0 0 0 0 0 -3.1445 2.2988 -3.9568 H 0 0 0 0 0 0 -3.3412 0.5718 -4.3462 H 0 0 0 0 0 0 -4.7344 1.5489 -3.9050 H 0 0 0 0 0 0 -7.6114 2.5948 -3.1999 H 0 0 0 0 0 0 -4.6848 3.5707 -1.4074 H 0 0 0 0 0 0 -5.9945 4.2168 -2.3982 H 0 0 0 0 0 0 -6.1123 4.2729 -0.6357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 24 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00205700 > 3_S_16_5_2_4 > -35.238 > 0.000116169 > 1 > 3_S_16_5_2_4 > 3_S_16_5_2_4 > ZINC00205700-43 $$$$ ZINC00205700 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -5.5045 0.3185 3.0512 C 0 0 0 0 0 0 -5.3120 -0.3758 1.6922 C 0 0 0 0 0 0 -4.6141 0.5020 0.6200 C 0 0 1 0 0 0 -4.8357 1.5534 0.8038 H 0 0 0 0 0 0 -3.0750 0.4255 0.7093 C 0 0 0 0 0 0 -2.5383 0.4660 1.8145 O 0 0 0 0 0 0 -2.4021 0.3375 -0.4502 N 0 0 0 0 0 0 -1.0113 0.2558 -0.7224 C 0 0 0 0 0 0 0.0018 0.2611 0.2666 C 0 0 0 0 0 0 1.3553 0.1757 -0.1078 C 0 0 0 0 0 0 1.7055 0.0849 -1.4665 C 0 0 0 0 0 0 0.7027 0.0792 -2.4540 C 0 0 0 0 0 0 -0.6642 0.1647 -2.0896 C 0 0 0 0 0 0 -1.7050 0.1655 -2.9979 O 0 0 0 0 0 0 -1.3926 0.0782 -4.3804 C 0 0 0 0 0 0 -5.2585 0.1081 -1.0492 S 0 0 0 0 0 0 -6.7993 1.0757 -1.2080 C 0 0 0 0 0 0 -7.3836 1.3125 -2.3441 N 0 0 0 0 0 0 -6.8716 1.2825 0.8954 H 0 0 0 0 0 0 -8.5676 2.0644 -2.3909 C 0 0 0 0 0 0 -9.1362 2.3093 -3.4525 O 0 0 0 0 0 0 -9.1065 2.5500 -1.1169 C 0 0 0 0 0 0 -8.4613 2.2640 0.0293 C 0 0 0 0 0 0 -7.2957 1.5209 0.0120 N 0 0 0 0 0 0 -8.9488 2.7110 1.3925 C 0 0 0 0 0 0 -6.1007 1.2264 2.9630 H 0 0 0 0 0 0 -6.0117 -0.3433 3.7541 H 0 0 0 0 0 0 -4.5484 0.5921 3.4991 H 0 0 0 0 0 0 -6.2867 -0.7082 1.3343 H 0 0 0 0 0 0 -4.7416 -1.2949 1.8402 H 0 0 0 0 0 0 -2.9752 0.3095 -1.2836 H 0 0 0 0 0 0 -0.2286 0.3292 1.3183 H 0 0 0 0 0 0 2.1241 0.1801 0.6514 H 0 0 0 0 0 0 2.7455 0.0193 -1.7521 H 0 0 0 0 0 0 1.0097 0.0083 -3.4858 H 0 0 0 0 0 0 -0.7870 0.9248 -4.7067 H 0 0 0 0 0 0 -0.8722 -0.8516 -4.6138 H 0 0 0 0 0 0 -2.3163 0.0923 -4.9589 H 0 0 0 0 0 0 -10.0191 3.1278 -1.1105 H 0 0 0 0 0 0 -8.2943 2.3741 2.1966 H 0 0 0 0 0 0 -9.0019 3.7996 1.4337 H 0 0 0 0 0 0 -9.9477 2.3162 1.5821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00205700 > 3_S_16_5_2_4 > -3.34762 > 9.14676e-05 > 1 > 3_S_16_5_2_4 > 3_S_16_5_2_4 > ZINC00205700-44 $$$$ ZINC00205700 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.3146 -1.0152 4.2194 C 0 0 0 0 0 0 -5.1491 -1.5417 3.0391 C 0 0 0 0 0 0 -5.0748 -0.6727 1.7594 C 0 0 1 0 0 0 -5.2656 0.3527 2.0746 H 0 0 0 0 0 0 -3.6952 -0.7171 1.0723 C 0 0 0 0 0 0 -2.8947 -1.6119 1.3457 O 0 0 0 0 0 0 -3.4363 0.2561 0.1863 N 0 0 0 0 0 0 -2.2731 0.4492 -0.6024 C 0 0 0 0 0 0 -0.9789 0.1105 -0.1420 C 0 0 0 0 0 0 0.1465 0.3439 -0.9527 C 0 0 0 0 0 0 -0.0126 0.9256 -2.2229 C 0 0 0 0 0 0 -1.2967 1.2747 -2.6821 C 0 0 0 0 0 0 -2.4386 1.0397 -1.8762 C 0 0 0 0 0 0 -3.7212 1.3612 -2.2688 O 0 0 0 0 0 0 -3.9567 1.5555 -3.6558 C 0 0 0 0 0 0 -6.4049 -1.1712 0.6146 S 0 0 0 0 0 0 -6.6556 0.2621 -0.4163 C 0 0 0 0 0 0 -7.4876 0.0888 -1.4298 N 0 0 0 0 0 0 -8.8028 1.8148 -3.6694 H 0 0 0 0 0 0 -7.7375 1.1510 -2.1991 C 0 0 0 0 0 0 -8.5867 1.0010 -3.2497 O 0 0 0 0 0 0 -7.1507 2.3967 -1.9475 C 0 0 0 0 0 0 -6.2817 2.4600 -0.8487 C 0 0 0 0 0 0 -6.0347 1.3892 -0.0785 N 0 0 0 0 0 0 -5.5545 3.7346 -0.4816 C 0 0 0 0 0 0 -4.6131 -0.0041 4.4968 H 0 0 0 0 0 0 -4.4432 -1.6510 5.0955 H 0 0 0 0 0 0 -3.2502 -0.9993 3.9828 H 0 0 0 0 0 0 -6.1887 -1.6049 3.3618 H 0 0 0 0 0 0 -4.8513 -2.5663 2.8096 H 0 0 0 0 0 0 -4.2337 0.8465 -0.0423 H 0 0 0 0 0 0 -0.8358 -0.3291 0.8344 H 0 0 0 0 0 0 1.1308 0.0762 -0.5963 H 0 0 0 0 0 0 0.8520 1.1061 -2.8451 H 0 0 0 0 0 0 -1.3801 1.7270 -3.6579 H 0 0 0 0 0 0 -3.5221 2.4930 -4.0038 H 0 0 0 0 0 0 -3.5615 0.7303 -4.2503 H 0 0 0 0 0 0 -5.0301 1.6028 -3.8365 H 0 0 0 0 0 0 -7.3367 3.2631 -2.5638 H 0 0 0 0 0 0 -5.4978 3.8467 0.6015 H 0 0 0 0 0 0 -4.5387 3.7112 -0.8772 H 0 0 0 0 0 0 -6.0636 4.6087 -0.8869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 24 2 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00205700 > 3_S_16_5_2_4 > -136.512 > 0.000101651 > 1 > 3_S_16_5_2_4 > 3_S_16_5_2_4 > ZINC00205700-45 $$$$ ZINC00206419 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.7272 -6.5716 -0.6571 C 0 0 0 0 0 0 6.1061 -5.9535 -0.4537 C 0 0 0 0 0 0 7.2172 -6.8170 -0.5320 C 0 0 0 0 0 0 8.5214 -6.3342 -0.3558 C 0 0 0 0 0 0 8.7375 -4.9670 -0.0873 C 0 0 0 0 0 0 7.6326 -4.0826 -0.0185 C 0 0 0 0 0 0 6.2973 -4.5637 -0.1975 C 0 0 0 0 0 0 5.1073 -3.6685 -0.1289 C 0 0 0 0 0 0 5.1736 -2.4112 0.1329 N 0 0 0 0 0 0 4.0155 -1.7096 0.1644 N 0 0 0 0 0 0 3.9462 -0.3901 0.3960 C 0 0 0 0 0 0 4.9339 0.3280 0.5429 O 0 0 0 0 0 0 2.5614 0.1888 0.3831 C 0 0 0 0 0 0 1.4627 -0.5275 0.9142 C 0 0 0 0 0 0 0.1741 0.0418 0.9090 C 0 0 0 0 0 0 -0.0305 1.3323 0.3865 C 0 0 0 0 0 0 1.0658 2.0542 -0.1531 C 0 0 0 0 0 0 2.3533 1.4858 -0.1338 C 0 0 0 0 0 0 0.9004 3.3104 -0.6899 O 0 0 0 0 0 0 -0.4497 3.6533 -0.9813 C 0 0 0 0 0 0 -1.3443 3.2751 0.2094 C 0 0 0 0 0 0 -1.2984 1.8666 0.4097 O 0 0 0 0 0 0 7.8978 -2.7592 0.2163 O 0 0 0 0 0 0 10.1546 -4.4426 0.1133 C 0 0 0 0 0 0 9.5617 -7.2107 -0.4578 O 0 0 0 0 0 0 4.2322 -6.1366 -1.5259 H 0 0 0 0 0 0 4.7927 -7.6471 -0.8262 H 0 0 0 0 0 0 4.1007 -6.4202 0.2225 H 0 0 0 0 0 0 7.0783 -7.8697 -0.7332 H 0 0 0 0 0 0 4.1273 -4.1086 -0.3121 H 0 0 0 0 0 0 3.1656 -2.2212 -0.0118 H 0 0 0 0 0 0 1.5984 -1.5074 1.3480 H 0 0 0 0 0 0 -0.6619 -0.5032 1.3223 H 0 0 0 0 0 0 3.1881 2.0480 -0.5288 H 0 0 0 0 0 0 -0.5075 4.7244 -1.1755 H 0 0 0 0 0 0 -0.7743 3.1418 -1.8886 H 0 0 0 0 0 0 -1.0213 3.7893 1.1158 H 0 0 0 0 0 0 -2.3759 3.5716 0.0195 H 0 0 0 0 0 0 7.0994 -2.2397 0.2546 H 0 0 0 0 0 0 10.5750 -4.1328 -0.8433 H 0 0 0 0 0 0 10.1730 -3.5832 0.7837 H 0 0 0 0 0 0 10.8068 -5.1932 0.5575 H 0 0 0 0 0 0 10.4031 -6.7899 -0.3780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 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 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00206419 > 26.9041 > 5.27625e-05 > 1 > ZINC00206419-46 $$$$ ZINC00207318 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.3671 2.0278 5.4122 C 0 0 0 0 0 0 -2.8007 3.1534 4.5453 C 0 0 0 0 0 0 -2.0221 2.5696 3.5125 O 0 0 0 0 0 0 -1.4516 3.3934 2.5637 C 0 0 0 0 0 0 -1.5172 4.8087 2.6125 C 0 0 0 0 0 0 -0.9101 5.5941 1.6110 C 0 0 0 0 0 0 -0.2327 4.9609 0.5507 C 0 0 0 0 0 0 -0.1604 3.5579 0.4942 C 0 0 0 0 0 0 -0.7671 2.7635 1.4985 C 0 0 0 0 0 0 -0.7316 1.3842 1.5050 O 0 0 0 0 0 0 -0.0859 0.7182 0.4311 C 0 0 0 0 0 0 -0.9831 7.1172 1.6706 C 0 0 1 0 0 0 -1.5056 7.3915 2.5876 H 0 0 0 0 0 0 0.3866 7.7699 1.7768 C 0 0 0 0 0 0 1.3833 7.2377 2.6246 C 0 0 0 0 0 0 2.6425 7.8597 2.7185 C 0 0 0 0 0 0 2.9109 9.0223 1.9713 C 0 0 0 0 0 0 1.9142 9.5611 1.1334 C 0 0 0 0 0 0 0.6512 8.9433 1.0334 C 0 0 0 0 0 0 -0.2925 9.5154 0.2082 O 0 0 0 0 0 0 -1.4570 8.8498 -0.0857 C 0 0 0 0 0 0 -1.8157 7.7096 0.5467 C 0 0 0 0 0 0 -3.0259 7.0256 0.2186 C 0 0 0 0 0 0 -4.0291 6.5176 -0.0611 N 0 0 0 0 0 0 -2.1740 9.4845 -1.0836 N 0 0 0 0 0 0 4.1104 9.6138 2.0614 N 0 0 0 0 0 0 -2.5652 1.4343 5.8516 H 0 0 0 0 0 0 -3.9756 2.4262 6.2238 H 0 0 0 0 0 0 -3.9916 1.3587 4.8199 H 0 0 0 0 0 0 -2.1858 3.8137 5.1586 H 0 0 0 0 0 0 -3.6195 3.7379 4.1226 H 0 0 0 0 0 0 -2.0309 5.3102 3.4174 H 0 0 0 0 0 0 0.2422 5.5517 -0.2201 H 0 0 0 0 0 0 0.3712 3.1135 -0.3325 H 0 0 0 0 0 0 -0.1634 -0.3588 0.5791 H 0 0 0 0 0 0 0.9746 0.9689 0.3866 H 0 0 0 0 0 0 -0.5559 0.9537 -0.5247 H 0 0 0 0 0 0 1.1893 6.3460 3.2031 H 0 0 0 0 0 0 3.3943 7.4356 3.3681 H 0 0 0 0 0 0 2.1048 10.4556 0.5596 H 0 0 0 0 0 0 -3.0506 9.1362 -1.4511 H 0 0 0 0 0 0 -1.8258 10.3308 -1.5135 H 0 0 0 0 0 0 4.8543 9.2211 2.6200 H 0 0 0 0 0 0 4.3463 10.4230 1.5054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 22 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 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00207318 > 12_S_22_14_6_13 > 42.4473 > 9.69506e-05 > 1 > 12_S_22_14_6_13 > 12_S_22_14_6_13 > ZINC00207318-47 $$$$ ZINC00209530 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.0118 3.5735 -2.5769 C 0 0 0 0 0 0 2.1064 4.2694 -1.2303 C 0 0 0 0 0 0 2.3177 5.6630 -1.1936 C 0 0 0 0 0 0 2.4027 6.3540 0.0326 C 0 0 0 0 0 0 2.2828 5.6349 1.2467 C 0 0 0 0 0 0 2.0715 4.2413 1.2099 C 0 0 0 0 0 0 1.9865 3.5503 -0.0163 C 0 0 0 0 0 0 1.7590 2.0465 0.0076 C 0 0 0 0 0 0 -0.0239 1.6992 -0.0572 S 0 0 0 0 0 0 0.0305 -0.0560 -0.0073 C 0 0 0 0 0 0 -1.0946 -0.7786 0.0021 N 0 0 0 0 0 0 -2.0427 -0.4431 -0.0146 H 0 0 0 0 0 0 -0.6396 -2.0354 0.0404 C 0 0 0 0 0 0 0.6895 -2.1255 0.0540 N 0 0 0 0 0 0 1.1330 -0.8137 0.0223 N 0 0 0 0 0 0 2.3774 6.3308 2.5933 C 0 0 0 0 0 0 2.6303 7.8578 0.0088 C 0 0 0 0 0 0 4.4132 8.2051 0.0737 S 0 0 0 0 0 0 4.3587 9.9603 0.0245 C 0 0 0 0 0 0 5.4838 10.6829 0.0161 N 0 0 0 0 0 0 6.4319 10.3474 0.0333 H 0 0 0 0 0 0 5.0289 11.9397 -0.0219 C 0 0 0 0 0 0 3.6998 12.0298 -0.0362 N 0 0 0 0 0 0 3.2562 10.7180 -0.0053 N 0 0 0 0 0 0 1.1025 2.9754 -2.6384 H 0 0 0 0 0 0 1.9893 4.2930 -3.3956 H 0 0 0 0 0 0 2.8710 2.9201 -2.7289 H 0 0 0 0 0 0 2.4171 6.2140 -2.1176 H 0 0 0 0 0 0 1.9721 3.6903 2.1339 H 0 0 0 0 0 0 2.1776 1.6228 0.9214 H 0 0 0 0 0 0 2.2700 1.5602 -0.8232 H 0 0 0 0 0 0 -1.2853 -2.9017 0.0585 H 0 0 0 0 0 0 3.2866 6.9290 2.6548 H 0 0 0 0 0 0 1.5181 6.9841 2.7452 H 0 0 0 0 0 0 2.4000 5.6113 3.4119 H 0 0 0 0 0 0 2.2118 8.2815 -0.9050 H 0 0 0 0 0 0 2.1191 8.3441 0.8395 H 0 0 0 0 0 0 5.6746 12.8060 -0.0392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 M END > ZINC00209530 > -31.633 > 0.000131221 > 1 > ZINC00209530-48 $$$$ ZINC00223650 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.9263 -2.0254 -0.8880 C 0 0 0 0 0 0 -6.4138 -1.8422 -1.0250 C 0 0 0 0 0 0 -6.0427 -0.6586 -0.3334 O 0 0 0 0 0 0 -4.7119 -0.3025 -0.3164 C 0 0 0 0 0 0 -4.3747 0.8672 0.3904 C 0 0 0 0 0 0 -3.0400 1.3085 0.4627 C 0 0 0 0 0 0 -2.0102 0.5808 -0.1684 C 0 0 0 0 0 0 -2.3444 -0.5896 -0.8898 C 0 0 0 0 0 0 -3.6807 -1.0288 -0.9602 C 0 0 0 0 0 0 -0.6903 1.0981 -0.0641 N 0 0 0 0 0 0 0.4896 0.5056 -0.3231 C 0 0 0 0 0 0 0.6177 -0.6765 -0.6348 O 0 0 0 0 0 0 1.6896 1.3514 -0.1183 C 0 0 0 0 0 0 2.9611 1.0563 0.3318 C 0 0 0 0 0 0 3.8108 2.2133 0.3013 C 0 0 0 0 0 0 5.2510 2.3481 0.6842 C 0 0 0 0 0 0 5.9427 1.4244 1.1055 O 0 0 0 0 0 0 5.7503 3.5879 0.5306 N 0 0 0 0 0 0 6.7164 3.7190 0.7759 H 0 0 0 0 0 0 4.9886 4.6654 0.0513 C 0 0 0 0 0 0 3.7356 4.6158 -0.2990 N 0 0 0 0 0 0 3.1946 3.3533 -0.1555 C 0 0 0 0 0 0 1.5422 3.0351 -0.5842 S 0 0 0 0 0 0 5.7886 5.9480 -0.0253 C 0 0 0 0 0 0 3.4044 -0.3073 0.7934 C 0 0 0 0 0 0 -8.2594 -2.9251 -1.4053 H 0 0 0 0 0 0 -8.2144 -2.1137 0.1596 H 0 0 0 0 0 0 -8.4615 -1.1758 -1.3124 H 0 0 0 0 0 0 -6.1478 -1.7659 -2.0804 H 0 0 0 0 0 0 -5.8999 -2.7073 -0.6031 H 0 0 0 0 0 0 -5.1530 1.4311 0.8829 H 0 0 0 0 0 0 -2.8180 2.2099 1.0144 H 0 0 0 0 0 0 -1.5929 -1.1676 -1.4059 H 0 0 0 0 0 0 -3.8853 -1.9283 -1.5195 H 0 0 0 0 0 0 -0.6155 2.0443 0.2724 H 0 0 0 0 0 0 5.8041 6.3148 -1.0519 H 0 0 0 0 0 0 5.3258 6.7120 0.6000 H 0 0 0 0 0 0 6.8188 5.8134 0.3052 H 0 0 0 0 0 0 3.9917 -0.8085 0.0241 H 0 0 0 0 0 0 4.0192 -0.2472 1.6912 H 0 0 0 0 0 0 2.5654 -0.9576 1.0391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 22 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 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00223650 > -4.46984 > 8.76741e-05 > 1 > ZINC00223650-49 $$$$ ZINC00223650 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.8984 -2.0336 -0.9157 C 0 0 0 0 0 0 -6.3922 -1.8188 -1.0740 C 0 0 0 0 0 0 -6.0202 -0.6816 -0.3089 O 0 0 0 0 0 0 -4.6936 -0.3102 -0.2941 C 0 0 0 0 0 0 -4.3543 0.8076 0.4915 C 0 0 0 0 0 0 -3.0237 1.2602 0.5681 C 0 0 0 0 0 0 -2.0001 0.5957 -0.1383 C 0 0 0 0 0 0 -2.3366 -0.5213 -0.9389 C 0 0 0 0 0 0 -3.6689 -0.9720 -1.0132 C 0 0 0 0 0 0 -0.6841 1.1214 -0.0268 N 0 0 0 0 0 0 0.4947 0.5518 -0.3363 C 0 0 0 0 0 0 0.6271 -0.6124 -0.7062 O 0 0 0 0 0 0 1.6903 1.3966 -0.1167 C 0 0 0 0 0 0 2.9529 1.1020 0.3673 C 0 0 0 0 0 0 3.8127 2.2536 0.3378 C 0 0 0 0 0 0 5.2604 2.4016 0.7591 C 0 0 0 0 0 0 5.8732 1.4328 1.2039 O 0 0 0 0 0 0 5.8647 3.6657 0.6252 N 0 0 0 0 0 0 3.3519 5.3657 -0.6564 H 0 0 0 0 0 0 5.1676 4.6505 0.1373 C 0 0 0 0 0 0 3.8464 4.5739 -0.2718 N 0 0 0 0 0 0 3.1930 3.3629 -0.1601 C 0 0 0 0 0 0 1.5510 3.0716 -0.6219 S 0 0 0 0 0 0 5.7804 6.0213 -0.0284 C 0 0 0 0 0 0 3.3769 -0.2555 0.8642 C 0 0 0 0 0 0 -8.2320 -2.8994 -1.4877 H 0 0 0 0 0 0 -8.1602 -2.1999 0.1294 H 0 0 0 0 0 0 -8.4548 -1.1642 -1.2664 H 0 0 0 0 0 0 -6.1526 -1.6644 -2.1272 H 0 0 0 0 0 0 -5.8570 -2.7040 -0.7264 H 0 0 0 0 0 0 -5.1282 1.3217 1.0423 H 0 0 0 0 0 0 -2.8005 2.1199 1.1822 H 0 0 0 0 0 0 -1.5899 -1.0485 -1.5133 H 0 0 0 0 0 0 -3.8757 -1.8297 -1.6341 H 0 0 0 0 0 0 -0.6151 2.0445 0.3684 H 0 0 0 0 0 0 5.7708 6.3216 -1.0764 H 0 0 0 0 0 0 5.2330 6.7599 0.5574 H 0 0 0 0 0 0 6.8168 6.0223 0.3124 H 0 0 0 0 0 0 4.0731 -0.7262 0.1699 H 0 0 0 0 0 0 3.8713 -0.1879 1.8332 H 0 0 0 0 0 0 2.5375 -0.9380 0.9932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 22 2 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00223650 > -2.18911 > 0.000124597 > 1 > ZINC00223650-50 $$$$ ZINC00223660 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.1116 6.0443 2.8966 C 0 0 0 0 0 0 -1.3195 5.1497 3.0056 C 0 0 0 0 0 0 -2.3278 5.2365 4.0557 C 0 0 0 0 0 0 -2.5106 6.0868 5.1739 C 0 0 0 0 0 0 -1.6381 7.0987 5.4274 O 0 0 0 0 0 0 -3.5588 5.9148 5.9984 N 0 0 0 0 0 0 -1.0112 7.1601 4.7260 H 0 0 0 0 0 0 -4.4270 4.9392 5.7503 C 0 0 0 0 0 0 -4.4138 4.0654 4.7477 N 0 0 0 0 0 0 -3.3480 4.2485 3.9197 C 0 0 0 0 0 0 -3.0844 3.2526 2.5091 S 0 0 0 0 0 0 -1.6234 4.1308 2.1180 C 0 0 0 0 0 0 -0.9463 3.6936 0.8725 C 0 0 0 0 0 0 -0.3451 4.4961 0.1617 O 0 0 0 0 0 0 -0.9868 2.3873 0.6008 N 0 0 0 0 0 0 -0.4156 1.7465 -0.5709 C 0 0 0 0 0 0 -0.2029 0.2489 -0.3754 C 0 0 0 0 0 0 1.0232 -0.3149 -0.7897 C 0 0 0 0 0 0 1.2672 -1.6912 -0.6370 C 0 0 0 0 0 0 0.2809 -2.5159 -0.0702 C 0 0 0 0 0 0 -0.9474 -1.9659 0.3411 C 0 0 0 0 0 0 -1.2072 -0.5792 0.1929 C 0 0 0 0 0 0 -2.3963 0.0095 0.5758 O 0 0 0 0 0 0 -3.4118 -0.8076 1.1407 C 0 0 0 0 0 0 -5.5799 4.8184 6.7219 C 0 0 0 0 0 0 -0.3778 7.0218 2.4927 H 0 0 0 0 0 0 0.3701 6.1923 3.8630 H 0 0 0 0 0 0 0.6556 5.6279 2.2434 H 0 0 0 0 0 0 -1.5159 1.7850 1.2149 H 0 0 0 0 0 0 0.5299 2.2265 -0.8305 H 0 0 0 0 0 0 -1.0880 1.8964 -1.4165 H 0 0 0 0 0 0 1.7885 0.3100 -1.2273 H 0 0 0 0 0 0 2.2099 -2.1132 -0.9550 H 0 0 0 0 0 0 0.4652 -3.5739 0.0481 H 0 0 0 0 0 0 -1.6766 -2.6366 0.7682 H 0 0 0 0 0 0 -3.7432 -1.5747 0.4394 H 0 0 0 0 0 0 -3.0761 -1.2802 2.0647 H 0 0 0 0 0 0 -4.2756 -0.1889 1.3837 H 0 0 0 0 0 0 -5.9511 3.7942 6.7646 H 0 0 0 0 0 0 -5.2718 5.1086 7.7267 H 0 0 0 0 0 0 -6.3971 5.4690 6.4116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00223660 > -47.6708 > 0.00010739 > 1 > ZINC00223660-51 $$$$ ZINC00230813 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.0296 4.6116 -5.0693 C 0 0 0 0 0 0 0.7229 5.0090 -4.4491 C 0 0 0 0 0 0 0.3229 4.9268 -3.1375 C 0 0 0 0 0 0 -1.0173 5.4438 -3.0511 C 0 0 0 0 0 0 -1.9668 5.6571 -2.0182 C 0 0 0 0 0 0 -3.2421 6.1861 -2.2898 C 0 0 0 0 0 0 -3.6066 6.5217 -3.6065 C 0 0 0 0 0 0 -2.6846 6.3341 -4.6504 C 0 0 0 0 0 0 -1.4056 5.8097 -4.3742 C 0 0 0 0 0 0 -0.3215 5.5452 -5.2046 N 0 0 0 0 0 0 -0.2860 5.7863 -6.6403 C 0 0 0 0 0 0 -0.6049 4.5646 -7.4431 C 0 0 0 0 0 0 -1.5550 3.6073 -7.1881 C 0 0 0 0 0 0 -1.5872 2.5729 -8.1683 C 0 0 0 0 0 0 -0.6611 2.7560 -9.1610 C 0 0 0 0 0 0 0.2711 4.2054 -8.9088 S 0 0 0 0 0 0 -4.1184 6.3684 -1.2637 O 0 0 0 0 0 0 1.1068 4.4527 -1.9632 C 0 0 0 0 0 0 2.3156 4.6473 -1.8531 O 0 0 0 0 0 0 0.4066 3.7397 -1.0769 N 0 0 0 0 0 0 0.9174 3.1294 0.1400 C 0 0 1 0 0 0 1.9873 2.9334 0.0393 H 0 0 0 0 0 0 0.7086 4.0757 1.3330 C 0 0 0 0 0 0 0.1957 1.7857 0.3315 C 0 0 0 0 0 0 -1.2041 1.9774 0.2005 O 0 0 0 0 0 0 1.8758 4.0517 -5.9919 H 0 0 0 0 0 0 2.6312 5.4907 -5.2994 H 0 0 0 0 0 0 2.6141 3.9765 -4.4040 H 0 0 0 0 0 0 -1.7151 5.4157 -0.9964 H 0 0 0 0 0 0 -4.5841 6.9263 -3.8265 H 0 0 0 0 0 0 -2.9579 6.5930 -5.6611 H 0 0 0 0 0 0 -0.9864 6.5837 -6.8874 H 0 0 0 0 0 0 0.7000 6.1686 -6.9059 H 0 0 0 0 0 0 -2.2187 3.6133 -6.3351 H 0 0 0 0 0 0 -2.2781 1.7441 -8.1088 H 0 0 0 0 0 0 -0.4663 2.1325 -10.0219 H 0 0 0 0 0 0 -4.9455 6.7449 -1.5222 H 0 0 0 0 0 0 -0.5703 3.5529 -1.2587 H 0 0 0 0 0 0 -0.3475 4.3058 1.4794 H 0 0 0 0 0 0 1.0826 3.6326 2.2559 H 0 0 0 0 0 0 1.2375 5.0175 1.1829 H 0 0 0 0 0 0 0.4279 1.3556 1.3071 H 0 0 0 0 0 0 0.5272 1.0684 -0.4214 H 0 0 0 0 0 0 -1.6440 1.1587 0.3774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00230813 > 21_S_20_24_23_22 > -15.1256 > 0.000131807 > 1 > 21_S_20_24_23_22 > 21_S_20_24_23_22 > ZINC00230813-52 $$$$ ZINC00231444 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.7737 2.2467 0.3399 C 0 0 0 0 0 0 0.7483 1.2876 0.4503 C 0 0 0 0 0 0 -0.5977 1.6894 0.3618 C 0 0 0 0 0 0 -0.9007 3.0479 0.1641 C 0 0 0 0 0 0 0.1149 4.0418 0.0499 C 0 0 0 0 0 0 1.4578 3.6073 0.1420 C 0 0 0 0 0 0 -0.5242 5.3167 -0.1442 C 0 0 0 0 0 0 -1.8756 5.0802 -0.1462 C 0 0 0 0 0 0 -2.0959 3.7248 0.0388 N 0 0 0 0 0 0 -3.0135 3.3069 0.0721 H 0 0 0 0 0 0 0.1457 6.6442 -0.3152 C 0 0 0 0 0 0 0.6823 6.8300 -1.7396 C 0 0 0 0 0 0 1.3432 8.1141 -1.9031 N 0 0 0 0 0 0 1.9118 8.5710 -3.0254 C 0 0 0 0 0 0 2.5015 9.7741 -3.0036 N 0 0 0 0 0 0 3.0051 10.0452 -4.2062 C 0 0 0 0 0 0 2.7083 8.7479 -5.3432 S 0 0 0 0 0 0 1.9000 7.8526 -4.1606 N 0 0 0 0 0 0 3.6614 11.2039 -4.4664 N 0 0 0 0 0 0 3.9438 12.2182 -3.4451 C 0 0 0 0 0 0 5.4549 12.4858 -3.3259 C 0 0 0 0 0 0 6.0468 12.8783 -4.6871 C 0 0 0 0 0 0 5.7180 11.7944 -5.7223 C 0 0 0 0 0 0 4.2017 11.5427 -5.7859 C 0 0 0 0 0 0 7.4494 13.0251 -4.5885 O 0 0 0 0 0 0 2.8080 1.9385 0.4064 H 0 0 0 0 0 0 0.9957 0.2460 0.6014 H 0 0 0 0 0 0 -1.3872 0.9586 0.4445 H 0 0 0 0 0 0 2.2501 4.3352 0.0568 H 0 0 0 0 0 0 -2.6975 5.7732 -0.2666 H 0 0 0 0 0 0 -0.5533 7.4468 -0.0769 H 0 0 0 0 0 0 0.9642 6.7320 0.4005 H 0 0 0 0 0 0 1.3895 6.0348 -1.9816 H 0 0 0 0 0 0 -0.1338 6.7552 -2.4601 H 0 0 0 0 0 0 1.4121 8.7212 -1.1018 H 0 0 0 0 0 0 3.4236 13.1375 -3.7166 H 0 0 0 0 0 0 3.5545 11.9316 -2.4679 H 0 0 0 0 0 0 5.9487 11.5883 -2.9496 H 0 0 0 0 0 0 5.6322 13.2707 -2.5902 H 0 0 0 0 0 0 5.6193 13.8287 -5.0109 H 0 0 0 0 0 0 6.2298 10.8660 -5.4642 H 0 0 0 0 0 0 6.0885 12.0887 -6.7048 H 0 0 0 0 0 0 3.9986 10.7680 -6.5239 H 0 0 0 0 0 0 3.6954 12.4391 -6.1465 H 0 0 0 0 0 0 7.6461 13.7181 -3.9762 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00231444 > -6.14818 > 9.27247e-05 > 1 > ZINC00231444-53 $$$$ ZINC00231980 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.2402 9.4696 -4.9134 C 0 0 0 0 0 0 -4.0199 10.6267 -4.7216 C 0 0 0 0 0 0 -5.3488 10.5083 -4.2735 C 0 0 0 0 0 0 -5.8814 9.2315 -4.0231 C 0 0 0 0 0 0 -5.1177 8.0422 -4.2092 C 0 0 0 0 0 0 -3.7853 8.1936 -4.6593 C 0 0 0 0 0 0 -5.9482 6.9172 -3.8688 C 0 0 0 0 0 0 -7.1639 7.4289 -3.4911 C 0 0 0 0 0 0 -7.1199 8.8105 -3.5855 N 0 0 0 0 0 0 -7.8975 9.4114 -3.3573 H 0 0 0 0 0 0 -5.5679 5.4702 -3.9109 C 0 0 0 0 0 0 -4.7500 5.0621 -2.6798 C 0 0 0 0 0 0 -4.3701 3.6601 -2.7260 N 0 0 0 0 0 0 -3.6679 3.0022 -1.7953 C 0 0 0 0 0 0 -3.3874 1.7078 -1.9987 N 0 0 0 0 0 0 -2.6816 1.2431 -0.9696 C 0 0 0 0 0 0 -2.4068 2.4683 0.2464 S 0 0 0 0 0 0 -3.2460 3.6110 -0.6743 N 0 0 0 0 0 0 -2.2826 -0.0489 -0.9237 N 0 0 0 0 0 0 -2.8928 -1.0971 -1.7319 C 0 0 0 0 0 0 -2.7016 -2.3917 -0.9500 C 0 0 0 0 0 0 -1.3880 -2.1480 -0.2231 C 0 0 0 0 0 0 -1.4006 -0.6414 0.0829 C 0 0 1 0 0 0 -1.8545 -0.4946 1.0650 H 0 0 0 0 0 0 0.0274 -0.0496 0.0558 C 0 0 0 0 0 0 0.2029 0.8551 1.1252 O 0 0 0 0 0 0 -2.2187 9.5601 -5.2561 H 0 0 0 0 0 0 -3.5974 11.6025 -4.9172 H 0 0 0 0 0 0 -5.9503 11.3914 -4.1236 H 0 0 0 0 0 0 -3.1801 7.3121 -4.8068 H 0 0 0 0 0 0 -8.0565 6.9147 -3.1607 H 0 0 0 0 0 0 -4.9930 5.2725 -4.8166 H 0 0 0 0 0 0 -6.4641 4.8523 -3.9794 H 0 0 0 0 0 0 -5.3247 5.2455 -1.7705 H 0 0 0 0 0 0 -3.8471 5.6711 -2.6094 H 0 0 0 0 0 0 -4.6366 3.1183 -3.5327 H 0 0 0 0 0 0 -2.3819 -1.1417 -2.6947 H 0 0 0 0 0 0 -3.9498 -0.9038 -1.9231 H 0 0 0 0 0 0 -2.6856 -3.2759 -1.5878 H 0 0 0 0 0 0 -3.5095 -2.5087 -0.2264 H 0 0 0 0 0 0 -0.5663 -2.3969 -0.8962 H 0 0 0 0 0 0 -1.2785 -2.7565 0.6751 H 0 0 0 0 0 0 0.2456 0.4327 -0.8986 H 0 0 0 0 0 0 0.7723 -0.8359 0.1865 H 0 0 0 0 0 0 1.0672 1.2336 1.0640 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00231980 > 23_S_19_25_22_24 > 0.388264 > 8.56809e-05 > 1 > 23_S_19_25_22_24 > 23_S_19_25_22_24 > ZINC00231980-54 $$$$ ZINC00232118 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -7.3932 0.5591 -0.5866 C 0 0 0 0 0 0 -6.4115 0.7142 -1.5832 C 0 0 0 0 0 0 -5.1381 1.2130 -1.2462 C 0 0 0 0 0 0 -4.8321 1.5574 0.0889 C 0 0 0 0 0 0 -5.8271 1.4045 1.0831 C 0 0 0 0 0 0 -7.1009 0.9064 0.7457 C 0 0 0 0 0 0 -3.4419 2.0881 0.4204 C 0 0 2 0 0 0 -3.2543 2.9451 -0.2292 H 0 0 0 0 0 0 -2.3573 1.0211 0.2012 C 0 0 0 0 0 0 -1.0619 1.5289 0.6161 N 0 0 0 0 0 0 0.1249 0.9391 0.4490 C 0 0 0 0 0 0 1.2162 1.5243 0.9590 N 0 0 0 0 0 0 2.2873 0.7811 0.6866 C 0 0 0 0 0 0 1.8695 -0.6556 -0.2218 S 0 0 0 0 0 0 0.2353 -0.2242 -0.2135 N 0 0 0 0 0 0 3.5323 1.1441 1.0805 N 0 0 0 0 0 0 3.8459 2.4544 1.6514 C 0 0 0 0 0 0 4.6468 3.2961 0.6447 C 0 0 0 0 0 0 5.9138 2.5522 0.1890 C 0 0 0 0 0 0 5.5679 1.1442 -0.3373 C 0 0 2 0 0 0 4.9561 1.2624 -1.2336 H 0 0 0 0 0 0 4.7329 0.3876 0.7182 C 0 0 0 0 0 0 6.8392 0.3706 -0.7317 C 0 0 0 0 0 0 6.4993 -0.8434 -1.3715 O 0 0 0 0 0 0 -3.3049 2.5275 1.7594 O 0 0 0 0 0 0 -8.3710 0.1786 -0.8445 H 0 0 0 0 0 0 -6.6360 0.4524 -2.6072 H 0 0 0 0 0 0 -4.3939 1.3314 -2.0206 H 0 0 0 0 0 0 -5.6290 1.6748 2.1098 H 0 0 0 0 0 0 -7.8560 0.7948 1.5105 H 0 0 0 0 0 0 -2.3149 0.7305 -0.8496 H 0 0 0 0 0 0 -2.5836 0.1177 0.7696 H 0 0 0 0 0 0 -1.0880 2.3868 1.1527 H 0 0 0 0 0 0 2.9464 2.9933 1.9514 H 0 0 0 0 0 0 4.4257 2.3105 2.5640 H 0 0 0 0 0 0 4.0192 3.5195 -0.2193 H 0 0 0 0 0 0 4.9130 4.2555 1.0892 H 0 0 0 0 0 0 6.4249 3.1301 -0.5815 H 0 0 0 0 0 0 6.6040 2.4707 1.0295 H 0 0 0 0 0 0 5.3289 0.2278 1.6175 H 0 0 0 0 0 0 4.4864 -0.6082 0.3509 H 0 0 0 0 0 0 7.4442 0.9659 -1.4172 H 0 0 0 0 0 0 7.4545 0.1638 0.1453 H 0 0 0 0 0 0 7.2920 -1.2802 -1.6475 H 0 0 0 0 0 0 -3.2653 1.7543 2.3013 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00232118 > 7_R_25_9_4_8 > 20_R_23_22_19_21 > -11.604 > 0.00011933 > 1 > 7_R_25_9_4_8 > 20_R_23_22_19_21 > 7_R_25_9_4_8 > 20_R_23_22_19_21 > ZINC00232118-55 $$$$ ZINC00272991 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.1143 1.5845 0.2085 C 0 0 0 0 0 0 1.3488 2.1674 -0.1345 C 0 0 0 0 0 0 2.4834 1.3553 -0.3312 C 0 0 0 0 0 0 2.3938 -0.0499 -0.1759 C 0 0 0 0 0 0 1.1462 -0.6248 0.1534 C 0 0 0 0 0 0 0.0121 0.1877 0.3493 C 0 0 0 0 0 0 3.5874 -0.9379 -0.3932 C 0 0 0 0 0 0 3.4423 -2.0883 -0.8037 O 0 0 0 0 0 0 4.7640 -0.3792 -0.0655 N 0 0 0 0 0 0 6.0201 -0.9023 -0.1178 C 0 0 0 0 0 0 7.2010 -0.1845 -0.1582 C 0 0 0 0 0 0 8.3864 -1.0117 -0.0909 C 0 0 0 0 0 0 8.0721 -2.3550 -0.0904 C 0 0 0 0 0 0 6.3546 -2.6153 -0.0933 S 0 0 0 0 0 0 8.9731 -3.5521 -0.0317 C 0 0 0 0 0 0 10.1850 -3.3660 0.8887 C 0 0 0 0 0 0 11.3280 -2.5709 0.2365 C 0 0 0 0 0 0 10.8750 -1.3804 -0.6276 C 0 0 0 0 0 0 9.8087 -0.4918 0.0326 C 0 0 0 0 0 0 7.1815 1.3127 -0.2261 C 0 0 0 0 0 0 6.4261 1.9994 0.4653 O 0 0 0 0 0 0 7.9588 1.8455 -1.1774 N 0 0 0 0 0 0 8.0123 3.2257 -1.3707 N 0 0 0 0 0 0 -0.7559 2.2075 0.3575 H 0 0 0 0 0 0 1.4245 3.2390 -0.2512 H 0 0 0 0 0 0 3.4159 1.8258 -0.6087 H 0 0 0 0 0 0 1.0606 -1.6979 0.2569 H 0 0 0 0 0 0 -0.9361 -0.2630 0.6047 H 0 0 0 0 0 0 4.7053 0.5789 0.2510 H 0 0 0 0 0 0 8.3974 -4.4029 0.3355 H 0 0 0 0 0 0 9.2933 -3.8306 -1.0363 H 0 0 0 0 0 0 9.8669 -2.8936 1.8194 H 0 0 0 0 0 0 10.5741 -4.3445 1.1731 H 0 0 0 0 0 0 12.0014 -2.2220 1.0205 H 0 0 0 0 0 0 11.9220 -3.2404 -0.3873 H 0 0 0 0 0 0 11.7588 -0.7750 -0.8331 H 0 0 0 0 0 0 10.5230 -1.7188 -1.6033 H 0 0 0 0 0 0 10.0575 -0.3481 1.0849 H 0 0 0 0 0 0 9.9133 0.4939 -0.4109 H 0 0 0 0 0 0 8.5138 1.2441 -1.7699 H 0 0 0 0 0 0 7.3557 3.4859 -2.1047 H 0 0 0 0 0 0 7.6915 3.6728 -0.5104 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 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 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00272991 > 32.3992 > 4.71236e-05 > 1 > ZINC00272991-56 $$$$ ZINC00291631 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -9.2950 1.6035 0.3219 C 0 0 0 0 0 0 -9.3613 0.1860 0.3324 O 0 0 0 0 0 0 -8.1858 -0.5282 0.4424 C 0 0 0 0 0 0 -6.9080 0.0763 0.5383 C 0 0 0 0 0 0 -5.7476 -0.7120 0.6460 C 0 0 0 0 0 0 -5.8411 -2.1215 0.6495 C 0 0 0 0 0 0 -7.1146 -2.7230 0.5701 C 0 0 0 0 0 0 -8.2897 -1.9381 0.4630 C 0 0 0 0 0 0 -9.5582 -2.4737 0.3743 O 0 0 0 0 0 0 -9.7047 -3.8835 0.4516 C 0 0 0 0 0 0 -4.6175 -2.9849 0.7725 C 0 0 0 0 0 0 -4.6910 -4.1054 1.2740 O 0 0 0 0 0 0 -3.5112 -2.4681 0.2137 N 0 0 0 0 0 0 -2.1832 -2.9837 0.1377 C 0 0 0 0 0 0 -1.7218 -3.9760 1.0394 C 0 0 0 0 0 0 -0.4010 -4.4532 0.9719 C 0 0 0 0 0 0 0.4840 -3.9347 0.0142 C 0 0 0 0 0 0 0.0472 -2.9427 -0.8796 C 0 0 0 0 0 0 -1.2836 -2.4616 -0.8411 C 0 0 0 0 0 0 -1.6955 -1.3844 -1.8137 C 0 0 0 0 0 0 -2.4960 -0.5023 -1.4938 O 0 0 0 0 0 0 -1.1939 -1.4885 -3.0524 N 0 0 0 0 0 0 -1.5225 -0.5545 -4.0342 N 0 0 0 0 0 0 2.1086 -4.5057 -0.0631 Cl 0 0 0 0 0 0 -10.3029 2.0085 0.2328 H 0 0 0 0 0 0 -8.8658 1.9895 1.2474 H 0 0 0 0 0 0 -8.7169 1.9695 -0.5276 H 0 0 0 0 0 0 -6.7904 1.1486 0.5351 H 0 0 0 0 0 0 -4.7903 -0.2175 0.7315 H 0 0 0 0 0 0 -7.1646 -3.8013 0.5908 H 0 0 0 0 0 0 -9.2014 -4.3826 -0.3775 H 0 0 0 0 0 0 -9.3229 -4.2735 1.3961 H 0 0 0 0 0 0 -10.7630 -4.1376 0.3946 H 0 0 0 0 0 0 -3.6537 -1.5866 -0.2659 H 0 0 0 0 0 0 -2.3630 -4.3834 1.8069 H 0 0 0 0 0 0 -0.0644 -5.2107 1.6646 H 0 0 0 0 0 0 0.7588 -2.5451 -1.5884 H 0 0 0 0 0 0 -0.5749 -2.2492 -3.2937 H 0 0 0 0 0 0 -2.3274 -0.8911 -4.5603 H 0 0 0 0 0 0 -1.8111 0.3049 -3.5645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00291631 > 19.1876 > 9.38691e-05 > 1 > ZINC00291631-57 $$$$ ZINC00296381 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.5741 3.4645 0.3458 C 0 0 0 0 0 0 0.9136 3.4101 -0.0540 C 0 0 0 0 0 0 1.7089 4.2284 0.9864 C 0 0 0 0 0 0 1.1002 4.0881 -1.4256 C 0 0 0 0 0 0 1.3701 1.9422 -0.1397 C 0 0 0 0 0 0 0.7298 1.0663 -1.0472 C 0 0 0 0 0 0 1.1203 -0.2822 -1.1537 C 0 0 0 0 0 0 2.1568 -0.7935 -0.3464 C 0 0 0 0 0 0 2.8141 0.0775 0.5515 C 0 0 0 0 0 0 2.4221 1.4267 0.6564 C 0 0 0 0 0 0 2.5694 -2.2310 -0.4830 C 0 0 0 0 0 0 2.4364 -2.8441 -1.5427 O 0 0 0 0 0 0 3.0236 -2.8181 0.6267 N 0 0 0 0 0 0 3.4324 -4.1559 0.5941 N 0 0 0 0 0 0 4.0254 -4.6974 1.6618 C 0 0 0 0 0 0 4.1782 -4.0620 2.7064 O 0 0 0 0 0 0 4.4938 -6.1534 1.5600 C 0 0 0 0 0 0 5.2640 -6.4101 0.2921 C 0 0 0 0 0 0 6.6301 -6.4443 0.1399 C 0 0 0 0 0 0 7.1012 -6.7808 -1.5048 S 0 0 0 0 0 0 5.3998 -6.8703 -1.9244 C 0 0 0 0 0 0 4.5758 -6.6617 -0.9021 N 0 0 0 0 0 0 4.9693 -7.1240 -3.2050 N 0 0 0 0 0 0 -0.7405 2.9730 1.3052 H 0 0 0 0 0 0 -0.9251 4.4927 0.4389 H 0 0 0 0 0 0 -1.2155 2.9739 -0.3861 H 0 0 0 0 0 0 2.7722 4.2612 0.7461 H 0 0 0 0 0 0 1.3617 5.2614 1.0267 H 0 0 0 0 0 0 1.5997 3.8177 1.9909 H 0 0 0 0 0 0 0.5036 3.6130 -2.2042 H 0 0 0 0 0 0 0.8076 5.1380 -1.3953 H 0 0 0 0 0 0 2.1424 4.0469 -1.7446 H 0 0 0 0 0 0 -0.0707 1.4238 -1.6775 H 0 0 0 0 0 0 0.6195 -0.9298 -1.8602 H 0 0 0 0 0 0 3.6317 -0.2749 1.1634 H 0 0 0 0 0 0 2.9545 2.0491 1.3585 H 0 0 0 0 0 0 3.1408 -2.4064 1.5430 H 0 0 0 0 0 0 3.3009 -4.5824 -0.3188 H 0 0 0 0 0 0 5.1038 -6.3879 2.4326 H 0 0 0 0 0 0 3.6186 -6.8011 1.6156 H 0 0 0 0 0 0 7.3898 -6.2905 0.8916 H 0 0 0 0 0 0 5.6228 -7.0296 -3.9668 H 0 0 0 0 0 0 4.0030 -6.9350 -3.4227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00296381 > -33.2332 > 7.87248e-05 > 1 > ZINC00296381-58 $$$$ ZINC00341101 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.6162 -1.0423 0.3438 C 0 0 0 0 0 0 0.3460 0.4730 0.2518 C 0 0 0 0 0 0 -0.4534 0.9902 1.4790 C 0 0 0 0 0 0 -1.9351 0.8435 1.2975 C 0 0 0 0 0 0 -2.4569 0.5048 0.0793 C 0 0 0 0 0 0 -4.1983 0.4072 0.1132 S 0 0 0 0 0 0 -4.2263 0.8392 1.8020 C 0 0 0 0 0 0 -2.9569 1.0383 2.2789 C 0 0 0 0 0 0 -2.8310 1.4227 3.7100 C 0 0 0 0 0 0 -1.7428 1.6240 4.2590 O 0 0 0 0 0 0 -4.0167 1.5364 4.3653 N 0 0 0 0 0 0 -5.2720 1.2873 3.7417 C 0 0 0 0 0 0 -5.4135 0.9458 2.4922 N 0 0 0 0 0 0 -6.3318 1.4419 4.6252 N 0 0 0 0 0 0 -7.6660 1.2594 4.5629 C 0 0 0 0 0 0 -8.3998 1.4938 3.3774 C 0 0 0 0 0 0 -9.7956 1.3090 3.3551 C 0 0 0 0 0 0 -10.4713 0.8933 4.5177 C 0 0 0 0 0 0 -9.7483 0.6634 5.7033 C 0 0 0 0 0 0 -8.3521 0.8478 5.7264 C 0 0 0 0 0 0 -3.9718 1.9241 5.7196 N 0 0 0 0 0 0 -1.6521 0.2204 -1.1446 C 0 0 0 0 0 0 -0.3507 0.7894 -0.9610 O 0 0 0 0 0 0 1.6825 1.2212 0.1332 C 0 0 0 0 0 0 1.2619 -1.2754 1.1907 H 0 0 0 0 0 0 -0.3030 -1.6125 0.4785 H 0 0 0 0 0 0 1.1075 -1.4101 -0.5573 H 0 0 0 0 0 0 -0.1171 0.4896 2.3876 H 0 0 0 0 0 0 -0.2392 2.0485 1.6318 H 0 0 0 0 0 0 -6.0095 1.5976 5.5681 H 0 0 0 0 0 0 -7.9014 1.8158 2.4738 H 0 0 0 0 0 0 -10.3459 1.4861 2.4424 H 0 0 0 0 0 0 -11.5423 0.7502 4.4986 H 0 0 0 0 0 0 -10.2659 0.3431 6.5959 H 0 0 0 0 0 0 -7.8184 0.6611 6.6470 H 0 0 0 0 0 0 -3.1372 1.4953 6.1213 H 0 0 0 0 0 0 -3.8104 2.9298 5.7478 H 0 0 0 0 0 0 -2.1171 0.6689 -2.0226 H 0 0 0 0 0 0 -1.5881 -0.8527 -1.3251 H 0 0 0 0 0 0 2.2504 0.8776 -0.7318 H 0 0 0 0 0 0 1.5249 2.2934 0.0116 H 0 0 0 0 0 0 2.3017 1.0744 1.0185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 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 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00341101 > 4.88352 > 3.50331e-05 > 1 > ZINC00341101-59 $$$$ ZINC00354329 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 2.7374 -0.2822 0.9387 C 0 0 0 0 0 0 2.6699 0.5731 -0.3370 C 0 0 0 0 0 0 2.8577 -0.2827 -1.6003 C 0 0 0 0 0 0 1.3754 1.3866 -0.3967 C 0 0 0 0 0 0 0.1434 0.7019 -0.4609 C 0 0 0 0 0 0 -1.0720 1.4074 -0.5038 C 0 0 0 0 0 0 -1.0547 2.8146 -0.5044 C 0 0 0 0 0 0 0.1610 3.5266 -0.4347 C 0 0 0 0 0 0 1.3822 2.8051 -0.3834 C 0 0 0 0 0 0 2.5721 3.4726 -0.3244 O 0 0 0 0 0 0 0.1122 5.0558 -0.4176 C 0 0 0 0 0 0 -0.4298 5.6116 -1.7436 C 0 0 0 0 0 0 -0.6899 5.5836 0.7835 C 0 0 0 0 0 0 -2.2284 0.7257 -0.5403 N 0 0 0 0 0 0 -3.6578 1.0303 0.3748 S 0 0 0 0 0 0 -4.2258 2.2742 -0.1685 O 0 0 0 0 0 0 -4.4091 -0.2339 0.3198 O 0 0 0 0 0 0 -3.0340 1.3116 2.0513 C 0 0 0 0 0 0 -2.8467 2.6541 2.4426 C 0 0 0 0 0 0 -2.3335 2.9634 3.7162 C 0 0 0 0 0 0 -2.0052 1.9248 4.6065 C 0 0 0 0 0 0 -2.1922 0.5817 4.2268 C 0 0 0 0 0 0 -2.7079 0.2576 2.9535 C 0 0 0 0 0 0 -2.8642 -1.0464 2.6582 N 0 0 0 0 0 0 1.9400 -1.0242 0.9762 H 0 0 0 0 0 0 3.6868 -0.8142 1.0037 H 0 0 0 0 0 0 2.6511 0.3436 1.8276 H 0 0 0 0 0 0 3.5203 1.2532 -0.2973 H 0 0 0 0 0 0 2.8535 0.3424 -2.4939 H 0 0 0 0 0 0 3.8103 -0.8123 -1.5761 H 0 0 0 0 0 0 2.0694 -1.0269 -1.7112 H 0 0 0 0 0 0 0.1389 -0.3777 -0.4617 H 0 0 0 0 0 0 -1.9847 3.3597 -0.5634 H 0 0 0 0 0 0 2.4771 4.4087 -0.3857 H 0 0 0 0 0 0 1.1199 5.4508 -0.3039 H 0 0 0 0 0 0 -1.4571 5.2943 -1.9260 H 0 0 0 0 0 0 -0.4170 6.7018 -1.7495 H 0 0 0 0 0 0 0.1741 5.2710 -2.5855 H 0 0 0 0 0 0 -1.7393 5.2933 0.7328 H 0 0 0 0 0 0 -0.2846 5.2022 1.7214 H 0 0 0 0 0 0 -0.6560 6.6724 0.8294 H 0 0 0 0 0 0 -2.1352 -0.2573 -0.7338 H 0 0 0 0 0 0 -3.0946 3.4474 1.7534 H 0 0 0 0 0 0 -2.1893 3.9944 4.0064 H 0 0 0 0 0 0 -1.6075 2.1570 5.5841 H 0 0 0 0 0 0 -1.9298 -0.1987 4.9264 H 0 0 0 0 0 0 -3.4980 -1.2684 1.8929 H 0 0 0 0 0 0 -2.8869 -1.7169 3.4124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 M END > ZINC00354329 > 22.1364 > 9.45724e-05 > 1 > ZINC00354329-60 $$$$ ZINC00368908 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 6.0148 -6.2144 -0.5842 C 0 0 0 0 0 0 4.6536 -5.6511 -0.2330 C 0 0 0 0 0 0 3.5520 -6.5130 -0.0616 C 0 0 0 0 0 0 2.2903 -5.9858 0.2717 C 0 0 0 0 0 0 2.1232 -4.5958 0.4275 C 0 0 0 0 0 0 3.2188 -3.7184 0.2396 C 0 0 0 0 0 0 4.4837 -4.2595 -0.0797 C 0 0 0 0 0 0 3.0676 -2.2323 0.4109 C 0 0 0 0 0 0 4.0182 -1.5482 0.7878 O 0 0 0 0 0 0 1.8581 -1.7544 0.0758 N 0 0 0 0 0 0 1.3823 -0.4788 0.0979 C 0 0 0 0 0 0 0.0495 -0.1093 0.0587 C 0 0 0 0 0 0 -0.1508 1.3215 -0.0115 C 0 0 0 0 0 0 1.0380 2.0169 0.0757 C 0 0 0 0 0 0 2.4047 0.9380 0.1523 S 0 0 0 0 0 0 1.3026 3.4644 0.1142 C 0 0 0 0 0 0 0.4067 4.3016 0.2330 O 0 0 0 0 0 0 2.6048 3.7793 0.0076 O 0 0 0 0 0 0 2.9954 5.1402 0.0341 C 0 0 0 0 0 0 -1.4893 2.0028 -0.1753 C 0 0 0 0 0 0 -1.0430 -1.1396 0.0609 C 0 0 0 0 0 0 -0.9484 -2.2260 -0.5023 O 0 0 0 0 0 0 -2.0972 -0.8590 0.8166 N 0 0 0 0 0 0 6.1416 -6.2435 -1.6665 H 0 0 0 0 0 0 6.8096 -5.5991 -0.1613 H 0 0 0 0 0 0 6.1310 -7.2265 -0.1959 H 0 0 0 0 0 0 3.6710 -7.5805 -0.1792 H 0 0 0 0 0 0 1.4494 -6.6496 0.4117 H 0 0 0 0 0 0 1.1476 -4.2174 0.6975 H 0 0 0 0 0 0 5.3273 -3.5949 -0.2083 H 0 0 0 0 0 0 1.1908 -2.4559 -0.2171 H 0 0 0 0 0 0 4.0782 5.2175 -0.0623 H 0 0 0 0 0 0 2.5388 5.6914 -0.7890 H 0 0 0 0 0 0 2.7018 5.6102 0.9736 H 0 0 0 0 0 0 -1.8761 2.3556 0.7809 H 0 0 0 0 0 0 -1.4211 2.8663 -0.8372 H 0 0 0 0 0 0 -2.2379 1.3542 -0.6287 H 0 0 0 0 0 0 -2.1212 0.0058 1.3316 H 0 0 0 0 0 0 -2.8324 -1.5436 0.8841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00368908 > -6.40909 > 9.67654e-05 > 1 > ZINC00368908-61 $$$$ ZINC00370871 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 9.4680 -0.2358 -1.2371 C 0 0 0 0 0 0 8.1566 -0.7782 -0.7178 C 0 0 0 0 0 0 6.9279 -0.0210 -0.5752 C 0 0 0 0 0 0 5.8599 -0.7941 -0.1405 C 0 0 0 0 0 0 6.3834 -2.4332 0.1716 S 0 0 0 0 0 0 8.0115 -2.0937 -0.3339 C 0 0 0 0 0 0 8.9734 -3.2189 -0.2357 C 0 0 0 0 0 0 10.1660 -3.0325 -0.0277 O 0 0 0 0 0 0 8.5117 -4.4480 -0.4375 N 0 0 0 0 0 0 4.5768 -0.3706 0.0490 N 0 0 0 0 0 0 3.4713 -1.0534 0.3921 C 0 0 0 0 0 0 3.4399 -2.2408 0.7118 O 0 0 0 0 0 0 2.2241 -0.2167 0.4517 C 0 0 0 0 0 0 1.2132 -0.5327 1.3865 C 0 0 0 0 0 0 0.0322 0.2326 1.4501 C 0 0 0 0 0 0 -0.1523 1.3167 0.5713 C 0 0 0 0 0 0 0.8413 1.6306 -0.3752 C 0 0 0 0 0 0 2.0227 0.8655 -0.4396 C 0 0 0 0 0 0 6.7665 1.4205 -0.8562 C 0 0 0 0 0 0 5.6782 1.9685 -1.0585 O 0 0 0 0 0 0 7.9233 2.1156 -0.8350 O 0 0 0 0 0 0 7.9521 3.5199 -1.0557 C 0 0 0 0 0 0 9.0717 4.1024 -0.1851 C 0 0 0 0 0 0 8.1825 3.7986 -2.5482 C 0 0 0 0 0 0 10.1430 -1.0214 -1.5748 H 0 0 0 0 0 0 9.3240 0.4157 -2.0985 H 0 0 0 0 0 0 9.9926 0.3307 -0.4674 H 0 0 0 0 0 0 7.5314 -4.5983 -0.6141 H 0 0 0 0 0 0 9.1653 -5.2121 -0.3846 H 0 0 0 0 0 0 4.4128 0.6088 -0.1418 H 0 0 0 0 0 0 1.3466 -1.3685 2.0597 H 0 0 0 0 0 0 -0.7330 -0.0158 2.1715 H 0 0 0 0 0 0 -1.0592 1.9021 0.6187 H 0 0 0 0 0 0 0.6943 2.4561 -1.0569 H 0 0 0 0 0 0 2.7634 1.1150 -1.1863 H 0 0 0 0 0 0 7.0116 3.9775 -0.7440 H 0 0 0 0 0 0 10.0405 3.6741 -0.4442 H 0 0 0 0 0 0 9.1405 5.1839 -0.3050 H 0 0 0 0 0 0 8.8902 3.8989 0.8707 H 0 0 0 0 0 0 8.2299 4.8702 -2.7433 H 0 0 0 0 0 0 9.1151 3.3533 -2.8962 H 0 0 0 0 0 0 7.3719 3.3916 -3.1533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 10 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 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00370871 > 1.13205 > 0.000161148 > 1 > ZINC00370871-62 $$$$ ZINC00373316 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.0281 5.4486 1.1381 C 0 0 0 0 0 0 0.1011 3.9341 1.3398 C 0 0 0 0 0 0 0.7832 3.3685 0.2302 O 0 0 0 0 0 0 0.9985 2.0080 0.2176 C 0 0 0 0 0 0 1.7312 1.4897 -0.8678 C 0 0 0 0 0 0 2.0006 0.1116 -0.9659 C 0 0 0 0 0 0 1.5480 -0.7729 0.0376 C 0 0 0 0 0 0 0.7949 -0.2651 1.1151 C 0 0 0 0 0 0 0.5279 1.1145 1.2115 C 0 0 0 0 0 0 1.7446 -2.1767 -0.0434 N 0 0 0 0 0 0 2.8846 -2.8661 -0.3189 C 0 0 0 0 0 0 4.4265 -2.2749 -0.4821 S 0 0 0 0 0 0 2.6504 -4.1923 -0.4190 N 0 0 0 0 0 0 1.3966 -4.8331 -0.4983 N 0 0 0 0 0 0 1.2643 -6.0946 -0.0734 C 0 0 0 0 0 0 2.1960 -6.6998 0.4549 O 0 0 0 0 0 0 -0.0469 -6.7372 -0.3422 C 0 0 0 0 0 0 -1.2112 -6.0672 -0.6073 C 0 0 0 0 0 0 -2.1586 -7.1205 -0.7548 C 0 0 0 0 0 0 -1.6184 -8.3178 -0.5830 N 0 0 0 0 0 0 -0.3134 -8.0927 -0.3135 N 0 0 0 0 0 0 0.5628 -9.2199 -0.0558 C 0 0 0 0 0 0 -3.6223 -7.0223 -1.0598 C 0 0 0 0 0 0 1.0267 5.8805 1.0691 H 0 0 0 0 0 0 -0.5069 5.6944 0.2207 H 0 0 0 0 0 0 -0.4892 5.9295 1.9683 H 0 0 0 0 0 0 -0.9077 3.5253 1.4151 H 0 0 0 0 0 0 0.6318 3.7127 2.2671 H 0 0 0 0 0 0 2.0919 2.1597 -1.6343 H 0 0 0 0 0 0 2.5592 -0.2559 -1.8145 H 0 0 0 0 0 0 0.4269 -0.9266 1.8855 H 0 0 0 0 0 0 -0.0414 1.4630 2.0591 H 0 0 0 0 0 0 0.9772 -2.7362 0.2887 H 0 0 0 0 0 0 3.4087 -4.8624 -0.4916 H 0 0 0 0 0 0 0.7307 -4.3448 -1.0768 H 0 0 0 0 0 0 -1.3796 -5.0043 -0.6795 H 0 0 0 0 0 0 0.9255 -9.1744 0.9712 H 0 0 0 0 0 0 0.0296 -10.1603 -0.2005 H 0 0 0 0 0 0 1.4137 -9.1892 -0.7362 H 0 0 0 0 0 0 -3.8651 -7.5544 -1.9797 H 0 0 0 0 0 0 -4.2173 -7.4588 -0.2573 H 0 0 0 0 0 0 -3.9350 -5.9856 -1.1812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00373316 > -14.4164 > 0.000116647 > 1 > ZINC00373316-63 $$$$ ZINC00373321 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.0444 5.3826 0.9676 C 0 0 0 0 0 0 0.0543 3.8697 1.1700 C 0 0 0 0 0 0 0.7246 3.3123 0.0491 O 0 0 0 0 0 0 0.9550 1.9542 0.0327 C 0 0 0 0 0 0 1.6671 1.4426 -1.0695 C 0 0 0 0 0 0 1.9495 0.0675 -1.1726 C 0 0 0 0 0 0 1.5323 -0.8207 -0.1570 C 0 0 0 0 0 0 0.7990 -0.3199 0.9372 C 0 0 0 0 0 0 0.5184 1.0567 1.0385 C 0 0 0 0 0 0 1.7433 -2.2225 -0.2387 N 0 0 0 0 0 0 2.8820 -2.9020 -0.5441 C 0 0 0 0 0 0 4.4089 -2.2942 -0.7787 S 0 0 0 0 0 0 2.6644 -4.2335 -0.6085 N 0 0 0 0 0 0 1.4229 -4.8985 -0.5507 N 0 0 0 0 0 0 1.3404 -6.1434 -0.0790 C 0 0 0 0 0 0 2.2974 -6.7558 0.3949 O 0 0 0 0 0 0 -0.0316 -6.7416 -0.1948 C 0 0 0 0 0 0 -0.2941 -8.0747 0.2283 C 0 0 0 0 0 0 -1.6235 -8.2538 -0.0310 C 0 0 0 0 0 0 -2.0887 -7.0711 -0.5758 N 0 0 0 0 0 0 -1.1149 -6.1424 -0.6762 N 0 0 0 0 0 0 -3.4272 -6.7435 -1.0226 C 0 0 0 0 0 0 -2.5011 -9.4405 0.1873 C 0 0 0 0 0 0 -0.5994 5.6188 0.0595 H 0 0 0 0 0 0 -0.5537 5.8572 1.8063 H 0 0 0 0 0 0 0.9464 5.8288 0.8799 H 0 0 0 0 0 0 -0.9469 3.4463 1.2640 H 0 0 0 0 0 0 0.6048 3.6575 2.0879 H 0 0 0 0 0 0 2.0008 2.1151 -1.8460 H 0 0 0 0 0 0 2.4896 -0.2955 -2.0349 H 0 0 0 0 0 0 0.4560 -0.9855 1.7155 H 0 0 0 0 0 0 -0.0353 1.3990 1.8987 H 0 0 0 0 0 0 0.9844 -2.7895 0.1019 H 0 0 0 0 0 0 3.4280 -4.8928 -0.7098 H 0 0 0 0 0 0 0.6707 -4.4477 -1.0523 H 0 0 0 0 0 0 0.4026 -8.7812 0.6561 H 0 0 0 0 0 0 -4.1236 -6.8312 -0.1887 H 0 0 0 0 0 0 -3.4649 -5.7236 -1.4074 H 0 0 0 0 0 0 -3.7272 -7.4296 -1.8146 H 0 0 0 0 0 0 -3.3223 -9.1968 0.8614 H 0 0 0 0 0 0 -2.9249 -9.7878 -0.7550 H 0 0 0 0 0 0 -1.9395 -10.2649 0.6267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00373321 > -14.9727 > 8.16776e-05 > 1 > ZINC00373321-64 $$$$ ZINC00375577 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -11.1969 -4.7452 -0.6833 C 0 0 0 0 0 0 -10.0817 -3.7189 -0.9134 C 0 0 0 0 0 0 -10.2807 -2.4401 -0.0828 C 0 0 0 0 0 0 -9.2239 -1.3500 -0.3533 C 0 0 1 0 0 0 -9.2076 -1.1492 -1.4260 H 0 0 0 0 0 0 -9.6044 -0.0251 0.3421 C 0 0 0 0 0 0 -8.6163 1.1213 0.0449 C 0 0 0 0 0 0 -7.1700 0.6924 0.1291 C 0 0 0 0 0 0 -6.8460 -0.6391 0.1168 C 0 0 0 0 0 0 -5.1310 -0.8932 0.1163 S 0 0 0 0 0 0 -4.8131 0.8304 0.1220 C 0 0 0 0 0 0 -6.0023 1.5394 0.1606 C 0 0 0 0 0 0 -6.0186 3.0388 0.1788 C 0 0 0 0 0 0 -5.2085 3.7264 -0.4349 O 0 0 0 0 0 0 -6.8952 3.6010 1.0001 N 0 0 0 0 0 0 -3.5659 1.3756 0.0642 N 0 0 0 0 0 0 -2.3677 0.8096 0.2952 C 0 0 0 0 0 0 -2.1900 -0.3754 0.5705 O 0 0 0 0 0 0 -1.1831 1.7163 0.1317 C 0 0 0 0 0 0 0.0434 1.2035 -0.3344 C 0 0 0 0 0 0 1.1456 2.0706 -0.4530 C 0 0 0 0 0 0 0.9836 3.4169 -0.0867 C 0 0 0 0 0 0 -0.1772 3.9169 0.3777 N 0 0 0 0 0 0 -1.2293 3.0800 0.4894 C 0 0 0 0 0 0 -7.8028 -1.7845 0.0664 C 0 0 0 0 0 0 -11.2438 -5.0504 0.3625 H 0 0 0 0 0 0 -12.1712 -4.3403 -0.9588 H 0 0 0 0 0 0 -11.0301 -5.6412 -1.2820 H 0 0 0 0 0 0 -10.0405 -3.4663 -1.9738 H 0 0 0 0 0 0 -9.1245 -4.1805 -0.6691 H 0 0 0 0 0 0 -10.2907 -2.6895 0.9793 H 0 0 0 0 0 0 -11.2694 -2.0362 -0.3057 H 0 0 0 0 0 0 -9.6262 -0.1973 1.4192 H 0 0 0 0 0 0 -10.6128 0.2826 0.0630 H 0 0 0 0 0 0 -8.8391 1.9375 0.7282 H 0 0 0 0 0 0 -8.8131 1.5043 -0.9573 H 0 0 0 0 0 0 -7.4849 3.0181 1.5702 H 0 0 0 0 0 0 -6.9001 4.6053 1.0746 H 0 0 0 0 0 0 -3.5592 2.3577 -0.1787 H 0 0 0 0 0 0 0.1398 0.1606 -0.6018 H 0 0 0 0 0 0 2.0977 1.7099 -0.8130 H 0 0 0 0 0 0 1.8088 4.1095 -0.1640 H 0 0 0 0 0 0 -2.1354 3.5230 0.8771 H 0 0 0 0 0 0 -7.8348 -2.2500 1.0521 H 0 0 0 0 0 0 -7.4249 -2.5447 -0.6180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00375577 > 4_S_25_6_3_5 > -27.885 > 0.000102275 > 1 > 4_S_25_6_3_5 > 4_S_25_6_3_5 > ZINC00375577-65 $$$$ ZINC00375578 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.0328 1.1397 -0.1624 C 0 0 0 0 0 0 -0.6389 1.5864 1.1730 C 0 0 0 0 0 0 -0.7883 3.1140 1.2676 C 0 0 0 0 0 0 -1.4742 3.5945 2.5626 C 0 0 2 0 0 0 -2.4314 3.0780 2.6537 H 0 0 0 0 0 0 -1.7876 5.1048 2.4957 C 0 0 0 0 0 0 -2.5397 5.6237 3.7382 C 0 0 0 0 0 0 -1.9724 5.0970 5.0359 C 0 0 0 0 0 0 -1.1298 4.0162 5.0292 C 0 0 0 0 0 0 -0.6881 3.5237 6.6317 S 0 0 0 0 0 0 -1.6620 4.7883 7.3558 C 0 0 0 0 0 0 -2.2576 5.5604 6.3722 C 0 0 0 0 0 0 -3.1440 6.7195 6.7176 C 0 0 0 0 0 0 -3.8992 6.7222 7.6848 O 0 0 0 0 0 0 -2.9860 7.8119 5.9823 N 0 0 0 0 0 0 -1.8230 4.9517 8.6988 N 0 0 0 0 0 0 -1.1005 4.4548 9.7189 C 0 0 0 0 0 0 -0.1453 3.6902 9.5985 O 0 0 0 0 0 0 -1.5712 4.8396 11.0909 C 0 0 0 0 0 0 -1.4216 3.9449 12.1688 C 0 0 0 0 0 0 -1.8473 4.3417 13.4502 C 0 0 0 0 0 0 -2.3942 5.6258 13.6086 C 0 0 0 0 0 0 -2.5264 6.4981 12.5915 N 0 0 0 0 0 0 -2.1157 6.1114 11.3661 C 0 0 0 0 0 0 -0.6452 3.2766 3.8260 C 0 0 0 0 0 0 0.0633 0.0542 -0.2017 H 0 0 0 0 0 0 0.9608 1.5650 -0.3076 H 0 0 0 0 0 0 -0.6557 1.4470 -1.0030 H 0 0 0 0 0 0 -1.6133 1.1129 1.3004 H 0 0 0 0 0 0 -0.0094 1.2195 1.9841 H 0 0 0 0 0 0 0.1908 3.5857 1.1712 H 0 0 0 0 0 0 -1.3718 3.4557 0.4115 H 0 0 0 0 0 0 -0.8450 5.6469 2.4061 H 0 0 0 0 0 0 -2.3609 5.3416 1.5986 H 0 0 0 0 0 0 -2.5313 6.7106 3.7020 H 0 0 0 0 0 0 -3.5869 5.3272 3.6648 H 0 0 0 0 0 0 -2.2904 7.8239 5.2554 H 0 0 0 0 0 0 -3.5300 8.6260 6.2180 H 0 0 0 0 0 0 -2.6001 5.5495 8.9482 H 0 0 0 0 0 0 -0.9901 2.9655 12.0174 H 0 0 0 0 0 0 -1.7522 3.6769 14.2958 H 0 0 0 0 0 0 -2.7299 5.9631 14.5782 H 0 0 0 0 0 0 -2.2308 6.8484 10.5843 H 0 0 0 0 0 0 -0.6617 2.2048 4.0263 H 0 0 0 0 0 0 0.3999 3.5396 3.6580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00375578 > 4_R_25_6_3_5 > -27.885 > 9.39428e-05 > 1 > 4_R_25_6_3_5 > 4_R_25_6_3_5 > ZINC00375578-66 $$$$ ZINC00376157 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.5414 -3.9325 -1.3092 C 0 0 0 0 0 0 2.9048 -2.5604 -1.8907 C 0 0 0 0 0 0 2.1659 -1.5315 -1.2471 O 0 0 0 0 0 0 2.6388 -0.9277 -0.1377 C 0 0 0 0 0 0 3.7284 -1.2285 0.3566 O 0 0 0 0 0 0 1.7582 0.1350 0.3816 C 0 0 0 0 0 0 0.3207 0.1896 0.2103 C 0 0 0 0 0 0 -0.2322 1.3231 0.7644 C 0 0 0 0 0 0 0.9790 2.3160 1.5206 S 0 0 0 0 0 0 2.2635 1.2015 1.1110 C 0 0 0 0 0 0 3.5689 1.4033 1.4524 N 0 0 0 0 0 0 4.1476 2.3814 2.1740 C 0 0 0 0 0 0 3.5411 3.3039 2.7146 O 0 0 0 0 0 0 5.6713 2.3014 2.3465 C 0 0 0 0 0 0 6.3520 1.4837 1.2541 C 0 0 0 0 0 0 6.6602 0.1231 1.4712 C 0 0 0 0 0 0 7.2656 -0.6363 0.4517 C 0 0 0 0 0 0 7.5716 -0.0389 -0.7860 C 0 0 0 0 0 0 7.2733 1.3199 -1.0038 C 0 0 0 0 0 0 6.6660 2.0803 0.0139 C 0 0 0 0 0 0 -1.6199 1.8468 0.7904 C 0 0 0 0 0 0 -2.4312 1.5691 -0.0844 O 0 0 0 0 0 0 -1.9828 2.5888 1.8307 N 0 0 0 0 0 0 -0.5191 -0.8614 -0.4767 C 0 0 0 0 0 0 2.8016 -3.9955 -0.2523 H 0 0 0 0 0 0 1.4736 -4.1297 -1.4067 H 0 0 0 0 0 0 3.0768 -4.7265 -1.8299 H 0 0 0 0 0 0 2.6569 -2.5394 -2.9520 H 0 0 0 0 0 0 3.9791 -2.3810 -1.8216 H 0 0 0 0 0 0 4.2229 0.7093 1.1065 H 0 0 0 0 0 0 6.0799 3.3126 2.3494 H 0 0 0 0 0 0 5.8901 1.8751 3.3257 H 0 0 0 0 0 0 6.4251 -0.3490 2.4149 H 0 0 0 0 0 0 7.4927 -1.6793 0.6191 H 0 0 0 0 0 0 8.0367 -0.6223 -1.5673 H 0 0 0 0 0 0 7.5098 1.7794 -1.9527 H 0 0 0 0 0 0 6.4358 3.1216 -0.1641 H 0 0 0 0 0 0 -1.3145 2.8094 2.5515 H 0 0 0 0 0 0 -2.9283 2.9338 1.8580 H 0 0 0 0 0 0 -1.5614 -0.8333 -0.1604 H 0 0 0 0 0 0 -0.5059 -0.7299 -1.5588 H 0 0 0 0 0 0 -0.1711 -1.8697 -0.2540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 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 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00376157 > 0.323747 > 8.36953e-05 > 1 > ZINC00376157-67 $$$$ ZINC00377509 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 10.0216 4.0718 -0.6403 C 0 0 0 0 0 0 8.5480 4.4173 -0.5777 C 0 0 0 0 0 0 7.8274 4.6601 -1.7654 C 0 0 0 0 0 0 6.4584 4.9851 -1.7067 C 0 0 0 0 0 0 5.8044 5.0658 -0.4628 C 0 0 0 0 0 0 6.5242 4.8319 0.7271 C 0 0 0 0 0 0 7.8938 4.5075 0.6684 C 0 0 0 0 0 0 4.0873 5.4693 -0.4210 S 0 0 0 0 0 0 3.3783 4.5740 0.9866 C 0 0 0 0 0 0 1.8984 4.4870 0.8190 C 0 0 0 0 0 0 1.0861 3.4530 0.4443 C 0 0 0 0 0 0 -0.2105 4.0115 0.4704 C 0 0 0 0 0 0 -0.2445 5.2834 0.8216 N 0 0 0 0 0 0 1.0613 5.5675 1.0213 N 0 0 0 0 0 0 1.3698 6.4997 1.2639 H 0 0 0 0 0 0 -1.3609 3.3299 0.1808 O 0 0 0 0 0 0 -1.2350 1.9602 0.0538 C 0 0 0 0 0 0 -0.0317 1.3173 0.0034 C 0 0 0 0 0 0 1.3346 2.0265 0.0426 C 0 0 1 0 0 0 1.9233 1.5336 0.8170 H 0 0 0 0 0 0 2.1203 1.9602 -1.2967 C 0 0 0 0 0 0 2.6961 0.5670 -1.5995 C 0 0 0 0 0 0 1.3284 2.5071 -2.4987 C 0 0 0 0 0 0 0.0180 -0.1102 -0.0306 C 0 0 0 0 0 0 0.0308 -1.2692 -0.0409 N 0 0 0 0 0 0 -2.4733 1.3409 0.0062 N 0 0 0 0 0 0 10.6228 4.9807 -0.6078 H 0 0 0 0 0 0 10.3103 3.4383 0.1989 H 0 0 0 0 0 0 10.2576 3.5367 -1.5607 H 0 0 0 0 0 0 8.3196 4.6000 -2.7254 H 0 0 0 0 0 0 5.9082 5.1703 -2.6179 H 0 0 0 0 0 0 6.0415 4.9075 1.6889 H 0 0 0 0 0 0 8.4402 4.3323 1.5840 H 0 0 0 0 0 0 3.6337 5.0807 1.9173 H 0 0 0 0 0 0 3.8082 3.5729 1.0301 H 0 0 0 0 0 0 2.9912 2.6070 -1.1803 H 0 0 0 0 0 0 1.9221 -0.1474 -1.8781 H 0 0 0 0 0 0 3.3988 0.6132 -2.4322 H 0 0 0 0 0 0 3.2369 0.1620 -0.7435 H 0 0 0 0 0 0 1.9439 2.5210 -3.3985 H 0 0 0 0 0 0 0.4465 1.9033 -2.7136 H 0 0 0 0 0 0 0.9944 3.5307 -2.3241 H 0 0 0 0 0 0 -2.5994 0.3406 -0.0792 H 0 0 0 0 0 0 -3.3230 1.8876 0.0542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 3 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00377509 > 19_R_11_18_21_20 > 43.7725 > 6.18963e-05 > 1 > 19_R_11_18_21_20 > 19_R_11_18_21_20 > ZINC00377509-68 $$$$ ZINC00377510 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.2348 0.7442 2.3703 C 0 0 0 0 0 0 0.0212 -0.6708 1.8737 C 0 0 0 0 0 0 -0.5179 -0.8975 0.5903 C 0 0 0 0 0 0 -0.7143 -2.2133 0.1272 C 0 0 0 0 0 0 -0.3672 -3.3073 0.9466 C 0 0 0 0 0 0 0.1664 -3.0825 2.2297 C 0 0 0 0 0 0 0.3633 -1.7670 2.6923 C 0 0 0 0 0 0 -0.5971 -4.9665 0.3919 S 0 0 0 0 0 0 -0.3115 -4.9594 -1.3980 C 0 0 0 0 0 0 -0.0319 -6.3512 -1.8568 C 0 0 0 0 0 0 1.1317 -6.9718 -2.2180 C 0 0 0 0 0 0 0.7305 -8.2863 -2.5419 C 0 0 0 0 0 0 -0.5635 -8.5066 -2.4025 N 0 0 0 0 0 0 -1.0194 -7.3111 -1.9683 N 0 0 0 0 0 0 -1.9912 -7.1710 -1.7251 H 0 0 0 0 0 0 1.5696 -9.2737 -2.9807 O 0 0 0 0 0 0 2.8504 -8.8748 -3.3103 C 0 0 0 0 0 0 3.3464 -7.6338 -3.0315 C 0 0 0 0 0 0 2.5675 -6.5341 -2.2864 C 0 0 2 0 0 0 2.6382 -5.6311 -2.8939 H 0 0 0 0 0 0 3.1165 -6.2218 -0.8663 C 0 0 0 0 0 0 3.1934 -7.4597 0.0461 C 0 0 0 0 0 0 4.4520 -5.4599 -0.8810 C 0 0 0 0 0 0 4.6473 -7.2616 -3.4902 C 0 0 0 0 0 0 5.6988 -6.9793 -3.8879 N 0 0 0 0 0 0 3.5401 -9.8809 -3.9670 N 0 0 0 0 0 0 1.2335 1.0903 2.1031 H 0 0 0 0 0 0 -0.4942 1.4263 1.9319 H 0 0 0 0 0 0 0.1321 0.7962 3.4547 H 0 0 0 0 0 0 -0.7856 -0.0637 -0.0426 H 0 0 0 0 0 0 -1.1389 -2.3692 -0.8522 H 0 0 0 0 0 0 0.4286 -3.9207 2.8588 H 0 0 0 0 0 0 0.7773 -1.6056 3.6773 H 0 0 0 0 0 0 -1.1807 -4.5493 -1.9123 H 0 0 0 0 0 0 0.5377 -4.3142 -1.6247 H 0 0 0 0 0 0 2.4058 -5.5378 -0.4001 H 0 0 0 0 0 0 3.9073 -8.1952 -0.3252 H 0 0 0 0 0 0 3.5016 -7.1832 1.0547 H 0 0 0 0 0 0 2.2243 -7.9529 0.1320 H 0 0 0 0 0 0 4.4134 -4.5959 -1.5453 H 0 0 0 0 0 0 4.6954 -5.0897 0.1155 H 0 0 0 0 0 0 5.2830 -6.0904 -1.1958 H 0 0 0 0 0 0 3.1009 -10.7751 -4.1414 H 0 0 0 0 0 0 4.4917 -9.7874 -4.2980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 3 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00377510 > 19_S_11_18_21_20 > 43.7753 > 6.06671e-05 > 1 > 19_S_11_18_21_20 > 19_S_11_18_21_20 > ZINC00377510-69 $$$$ ZINC00379091 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.8871 -0.8534 2.3144 C 0 0 0 0 0 0 3.3738 0.3919 3.0423 C 0 0 0 0 0 0 2.0257 0.6214 2.6704 O 0 0 0 0 0 0 1.3618 1.6834 3.1678 C 0 0 0 0 0 0 1.8991 2.4674 3.9555 O 0 0 0 0 0 0 -0.0371 1.7779 2.7052 C 0 0 0 0 0 0 -0.5746 1.1854 1.4960 C 0 0 0 0 0 0 -1.9273 1.4180 1.3520 C 0 0 0 0 0 0 -2.5646 2.3665 2.6664 S 0 0 0 0 0 0 -1.0029 2.4712 3.4137 C 0 0 0 0 0 0 -0.9149 3.1968 4.5970 N 0 0 0 0 0 0 -2.9106 0.9719 0.3369 C 0 0 0 0 0 0 -2.7974 -0.1381 -0.1779 O 0 0 0 0 0 0 -3.8585 1.8691 0.0095 N 0 0 0 0 0 0 -4.9400 1.7583 -0.9081 C 0 0 0 0 0 0 -5.9754 2.7244 -0.7955 C 0 0 0 0 0 0 -7.0861 2.7106 -1.6692 C 0 0 0 0 0 0 -7.1293 1.7157 -2.6565 C 0 0 0 0 0 0 -6.1263 0.7785 -2.7820 C 0 0 0 0 0 0 -5.0124 0.7690 -1.9272 C 0 0 0 0 0 0 -6.4119 -0.0551 -3.8146 O 0 0 0 0 0 0 -7.6396 0.3842 -4.3357 C 0 0 0 0 0 0 -8.0771 1.5000 -3.6029 O 0 0 0 0 0 0 0.2192 0.4083 0.4717 C 0 0 0 0 0 0 4.9243 -1.0579 2.5801 H 0 0 0 0 0 0 3.2955 -1.7312 2.5753 H 0 0 0 0 0 0 3.8378 -0.7237 1.2330 H 0 0 0 0 0 0 3.9839 1.2583 2.7823 H 0 0 0 0 0 0 3.4416 0.2531 4.1223 H 0 0 0 0 0 0 -0.0219 3.3590 5.0488 H 0 0 0 0 0 0 -1.6925 3.6703 5.0345 H 0 0 0 0 0 0 -3.8206 2.7241 0.5403 H 0 0 0 0 0 0 -5.9301 3.4855 -0.0305 H 0 0 0 0 0 0 -7.8776 3.4401 -1.5845 H 0 0 0 0 0 0 -4.2480 0.0215 -2.0728 H 0 0 0 0 0 0 -8.3761 -0.4165 -4.2584 H 0 0 0 0 0 0 -7.5145 0.6596 -5.3836 H 0 0 0 0 0 0 0.4059 -0.6112 0.8099 H 0 0 0 0 0 0 1.1812 0.8771 0.2658 H 0 0 0 0 0 0 -0.2891 0.3400 -0.4896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00379091 > 46.5554 > 8.12675e-05 > 1 > ZINC00379091-70 $$$$ ZINC00412405 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -8.4133 10.5250 -1.1787 C 0 0 0 0 0 0 -6.9440 10.2810 -1.5391 C 0 0 0 0 0 0 -6.5129 8.9579 -1.0921 N 0 0 0 0 0 0 -5.2665 8.4515 -1.2677 C 0 0 0 0 0 0 -4.0131 9.2600 -2.0265 S 0 0 0 0 0 0 -5.2455 7.1932 -0.7556 N 0 0 0 0 0 0 -4.1888 6.2433 -0.6850 C 0 0 0 0 0 0 -2.8660 6.5802 -0.3199 C 0 0 0 0 0 0 -1.8611 5.5876 -0.2406 C 0 0 0 0 0 0 -2.2034 4.2418 -0.4893 C 0 0 0 0 0 0 -3.5365 3.8995 -0.8199 C 0 0 0 0 0 0 -4.5387 4.8957 -0.9107 C 0 0 0 0 0 0 -5.8635 4.6334 -1.2037 O 0 0 0 0 0 0 -6.2309 3.2965 -1.5158 C 0 0 0 0 0 0 -1.1386 3.3071 -0.3861 N 0 0 0 0 0 0 -1.1288 1.9685 -0.4631 C 0 0 0 0 0 0 -2.1173 1.2604 -0.6514 O 0 0 0 0 0 0 0.2054 1.3595 -0.2940 C 0 0 0 0 0 0 0.5926 0.0472 -0.3117 C 0 0 0 0 0 0 1.9994 0.0323 -0.0965 C 0 0 0 0 0 0 2.3724 1.3393 0.0379 C 0 0 0 0 0 0 1.2928 2.1612 -0.0792 O 0 0 0 0 0 0 -0.5438 5.8521 0.0807 O 0 0 0 0 0 0 -0.1370 7.2111 0.1685 C 0 0 0 0 0 0 -8.7303 11.5129 -1.5145 H 0 0 0 0 0 0 -9.0670 9.7922 -1.6530 H 0 0 0 0 0 0 -8.5726 10.4782 -0.1009 H 0 0 0 0 0 0 -6.3172 11.0459 -1.0772 H 0 0 0 0 0 0 -6.8089 10.3644 -2.6191 H 0 0 0 0 0 0 -7.1990 8.3980 -0.6129 H 0 0 0 0 0 0 -6.1413 6.7806 -0.5503 H 0 0 0 0 0 0 -2.6359 7.6096 -0.0989 H 0 0 0 0 0 0 -3.7923 2.8706 -1.0042 H 0 0 0 0 0 0 -7.2928 3.2620 -1.7590 H 0 0 0 0 0 0 -5.6833 2.9233 -2.3825 H 0 0 0 0 0 0 -6.0659 2.6289 -0.6690 H 0 0 0 0 0 0 -0.2352 3.7211 -0.2018 H 0 0 0 0 0 0 -0.0697 -0.7933 -0.4632 H 0 0 0 0 0 0 2.6544 -0.8257 -0.0468 H 0 0 0 0 0 0 3.3165 1.8363 0.2119 H 0 0 0 0 0 0 -0.3509 7.7547 -0.7533 H 0 0 0 0 0 0 -0.6188 7.7173 1.0060 H 0 0 0 0 0 0 0.9394 7.2551 0.3337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00412405 > -0.403575 > 0.000119572 > 1 > ZINC00412405-71 $$$$ ZINC00417907 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.7721 7.2011 0.6137 C 0 0 0 0 0 0 5.5617 5.7060 0.7023 C 0 0 0 0 0 0 6.0193 4.9892 1.8357 C 0 0 0 0 0 0 5.8301 3.6279 1.9245 C 0 0 0 0 0 0 5.1957 2.9799 0.8967 N 0 0 0 0 0 0 4.8198 1.6588 0.6334 C 0 0 0 0 0 0 4.2258 1.6666 -0.6118 C 0 0 0 0 0 0 4.1687 2.9613 -1.1100 N 0 0 0 0 0 0 4.7587 3.7423 -0.2131 C 0 0 0 0 0 0 4.9461 5.0709 -0.2868 N 0 0 0 0 0 0 3.7080 0.5653 -1.4305 C 0 0 0 0 0 0 4.3685 -0.6835 -1.4547 C 0 0 0 0 0 0 3.8750 -1.7410 -2.2445 C 0 0 0 0 0 0 2.7169 -1.5483 -3.0182 C 0 0 0 0 0 0 2.0430 -0.3151 -2.9869 C 0 0 0 0 0 0 2.5426 0.7447 -2.2085 C 0 0 0 0 0 0 0.8865 -0.1812 -3.6965 O 0 0 0 0 0 0 2.2478 -2.5348 -3.8327 O 0 0 0 0 0 0 5.0712 0.6090 1.5330 N 0 0 0 0 0 0 3.9621 -0.2520 1.9119 C 0 0 0 0 0 0 2.8349 0.4928 2.6280 C 0 0 0 0 0 0 2.0769 -0.5966 3.3950 C 0 0 0 0 0 0 3.0527 -1.7754 3.5488 C 0 0 0 0 0 0 4.3733 -1.3220 2.9185 C 0 0 0 0 0 0 6.3123 2.8520 3.1377 C 0 0 0 0 0 0 6.8354 7.4377 0.6477 H 0 0 0 0 0 0 5.3652 7.5976 -0.3174 H 0 0 0 0 0 0 5.2753 7.7044 1.4430 H 0 0 0 0 0 0 6.5207 5.5222 2.6387 H 0 0 0 0 0 0 5.2606 -0.8249 -0.8611 H 0 0 0 0 0 0 4.3916 -2.6891 -2.2661 H 0 0 0 0 0 0 2.0289 1.6950 -2.1938 H 0 0 0 0 0 0 0.4057 -0.9957 -3.6925 H 0 0 0 0 0 0 1.9079 -2.1576 -4.6313 H 0 0 0 0 0 0 5.7244 0.7657 2.2862 H 0 0 0 0 0 0 3.5491 -0.7504 1.0350 H 0 0 0 0 0 0 3.2455 1.2134 3.3362 H 0 0 0 0 0 0 2.1923 1.0398 1.9367 H 0 0 0 0 0 0 1.1994 -0.9142 2.8300 H 0 0 0 0 0 0 1.7261 -0.2285 4.3598 H 0 0 0 0 0 0 2.6650 -2.6438 3.0142 H 0 0 0 0 0 0 3.1847 -2.0678 4.5911 H 0 0 0 0 0 0 4.9190 -2.1445 2.4542 H 0 0 0 0 0 0 5.0120 -0.8936 3.6921 H 0 0 0 0 0 0 7.0452 2.1008 2.8424 H 0 0 0 0 0 0 6.7860 3.5092 3.8669 H 0 0 0 0 0 0 5.4756 2.3575 3.6318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00417907 > 20.2533 > 4.88858e-05 > 1 > ZINC00417907-72 $$$$ ZINC00418005 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.2707 5.3879 -0.4359 C 0 0 0 0 0 0 -2.3498 3.8915 -0.1817 C 0 0 0 0 0 0 -3.6144 3.3219 0.0448 C 0 0 0 0 0 0 -3.7585 1.9454 0.2898 C 0 0 0 0 0 0 -2.6178 1.1033 0.2800 C 0 0 0 0 0 0 -1.3303 1.6676 0.0357 C 0 0 0 0 0 0 -1.1921 3.0747 -0.1609 C 0 0 0 0 0 0 0.1836 3.7236 -0.3366 C 0 0 0 0 0 0 -0.1268 0.7815 0.0204 C 0 0 0 0 0 0 0.2459 0.1128 0.9853 O 0 0 0 0 0 0 0.5886 0.6589 -1.3184 C 0 0 0 0 0 0 2.3836 0.8885 -1.1498 S 0 0 0 0 0 0 2.9071 0.6211 -2.8248 C 0 0 0 0 0 0 1.9581 0.4543 -3.7437 N 0 0 0 0 0 0 2.3862 0.2648 -4.9927 C 0 0 0 0 0 0 3.7438 0.2431 -5.3278 C 0 0 0 0 0 0 4.6337 0.4352 -4.2656 C 0 0 0 0 0 0 4.2210 0.6267 -3.0133 N 0 0 0 0 0 0 5.9538 0.4394 -4.4527 N 0 0 0 0 0 0 1.4379 0.0963 -5.9152 N 0 0 0 0 0 0 -2.7740 -0.3995 0.5285 C 0 0 0 0 0 0 -5.1543 1.4083 0.5600 C 0 0 0 0 0 0 -1.8327 5.8967 0.4231 H 0 0 0 0 0 0 -1.6657 5.6000 -1.3177 H 0 0 0 0 0 0 -3.2588 5.8154 -0.6077 H 0 0 0 0 0 0 -4.4894 3.9557 0.0427 H 0 0 0 0 0 0 0.4899 3.6933 -1.3823 H 0 0 0 0 0 0 0.1963 4.7633 -0.0143 H 0 0 0 0 0 0 0.9489 3.2309 0.2633 H 0 0 0 0 0 0 0.3927 -0.3315 -1.7275 H 0 0 0 0 0 0 0.1894 1.3860 -2.0249 H 0 0 0 0 0 0 4.0840 0.0905 -6.3399 H 0 0 0 0 0 0 6.5605 0.5398 -3.6529 H 0 0 0 0 0 0 6.3811 0.2455 -5.3433 H 0 0 0 0 0 0 1.6474 -0.0407 -6.8907 H 0 0 0 0 0 0 0.4669 0.1297 -5.6461 H 0 0 0 0 0 0 -2.3690 -0.6576 1.5078 H 0 0 0 0 0 0 -3.8042 -0.7468 0.5000 H 0 0 0 0 0 0 -2.2394 -0.9791 -0.2241 H 0 0 0 0 0 0 -5.1820 0.8735 1.5097 H 0 0 0 0 0 0 -5.8885 2.2122 0.6165 H 0 0 0 0 0 0 -5.4647 0.7320 -0.2366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 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 20 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00418005 > -130.164 > 6.48296e-05 > 1 > ZINC00418005-73 $$$$ ZINC00419946 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.2063 -3.6325 0.1906 C 0 0 0 0 0 0 -1.4327 -2.7579 0.4791 C 0 0 0 0 0 0 -2.7418 -3.4827 0.1929 C 0 0 0 0 0 0 -3.4352 -4.0586 1.2780 C 0 0 0 0 0 0 -4.6257 -4.7758 1.0677 C 0 0 0 0 0 0 -5.1313 -4.9302 -0.2346 C 0 0 0 0 0 0 -4.4570 -4.3614 -1.3343 C 0 0 0 0 0 0 -3.2655 -3.6205 -1.1215 C 0 0 0 0 0 0 -2.5744 -3.1093 -2.2465 N 0 0 0 0 0 0 -2.5326 -1.8259 -2.6341 C 0 0 0 0 0 0 -2.9603 -0.8937 -1.9571 O 0 0 0 0 0 0 -1.8801 -1.5358 -3.9808 C 0 0 0 0 0 0 -1.7991 -2.9756 -5.0972 S 0 0 0 0 0 0 -1.1418 -2.2362 -6.5716 C 0 0 0 0 0 0 -1.1836 -3.0033 -7.6479 N 0 0 0 0 0 0 -0.6829 -2.4704 -8.7765 C 0 0 0 0 0 0 -0.1426 -1.1756 -8.8187 C 0 0 0 0 0 0 -0.1579 -0.4703 -7.6022 C 0 0 0 0 0 0 -0.6562 -1.0030 -6.4806 N 0 0 0 0 0 0 0.3144 0.7731 -7.4549 N 0 0 0 0 0 0 0.3859 -0.6486 -10.0681 C 0 0 0 0 0 0 0.8058 -0.2299 -11.0613 N 0 0 0 0 0 0 -5.0412 -4.5566 -2.7273 C 0 0 0 0 0 0 -4.4050 -5.7394 -3.4681 C 0 0 0 0 0 0 -0.1694 -3.9287 -0.8576 H 0 0 0 0 0 0 0.7152 -3.0964 0.4178 H 0 0 0 0 0 0 -0.2228 -4.5403 0.7942 H 0 0 0 0 0 0 -1.3794 -1.8312 -0.0894 H 0 0 0 0 0 0 -1.4168 -2.4490 1.5247 H 0 0 0 0 0 0 -3.0493 -3.9602 2.2821 H 0 0 0 0 0 0 -5.1477 -5.2142 1.9059 H 0 0 0 0 0 0 -6.0421 -5.4907 -0.3860 H 0 0 0 0 0 0 -2.2819 -3.7776 -2.9437 H 0 0 0 0 0 0 -0.8735 -1.1571 -3.8029 H 0 0 0 0 0 0 -2.4424 -0.7394 -4.4692 H 0 0 0 0 0 0 -0.7168 -3.0939 -9.6584 H 0 0 0 0 0 0 0.2616 1.2294 -6.5568 H 0 0 0 0 0 0 0.7067 1.3008 -8.2211 H 0 0 0 0 0 0 -6.1166 -4.7173 -2.6433 H 0 0 0 0 0 0 -4.9312 -3.6409 -3.3092 H 0 0 0 0 0 0 -3.3327 -5.5975 -3.6013 H 0 0 0 0 0 0 -4.5523 -6.6697 -2.9188 H 0 0 0 0 0 0 -4.8478 -5.8621 -4.4566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 3 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00419946 > -119.517 > 0.00017294 > 1 > ZINC00419946-74 $$$$ ZINC00422019 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 8.5558 -6.7508 -0.8307 C 0 0 0 0 0 0 9.3426 -6.0856 -1.9671 C 0 0 0 0 0 0 9.0552 -4.6938 -2.0292 O 0 0 0 0 0 0 9.7878 -3.8061 -1.3213 C 0 0 0 0 0 0 10.7313 -4.1381 -0.6010 O 0 0 0 0 0 0 9.3258 -2.3929 -1.5010 C 0 0 0 0 0 0 8.2016 -2.1021 -2.3008 C 0 0 0 0 0 0 7.7322 -0.8543 -2.4817 N 0 0 0 0 0 0 8.4026 0.1006 -1.8638 C 0 0 0 0 0 0 9.4633 -0.0228 -1.0843 N 0 0 0 0 0 0 9.9312 -1.2634 -0.9064 C 0 0 0 0 0 0 11.0092 -1.3113 -0.1196 N 0 0 0 0 0 0 7.7020 1.7250 -2.0139 S 0 0 0 0 0 0 7.3606 2.0646 -0.2552 C 0 0 1 0 0 0 8.3260 2.0587 0.2531 H 0 0 0 0 0 0 6.7403 3.4586 -0.0712 C 0 0 0 0 0 0 6.5033 0.9913 0.4347 C 0 0 0 0 0 0 6.5916 0.8540 1.6523 O 0 0 0 0 0 0 5.6864 0.2686 -0.3526 N 0 0 0 0 0 0 4.8662 -0.8428 -0.0261 C 0 0 0 0 0 0 4.3808 -1.1059 1.2774 C 0 0 0 0 0 0 3.5617 -2.2265 1.5162 C 0 0 0 0 0 0 3.2147 -3.0882 0.4586 C 0 0 0 0 0 0 3.6846 -2.8256 -0.8419 C 0 0 0 0 0 0 4.5033 -1.7054 -1.0825 C 0 0 0 0 0 0 7.4830 -6.6029 -0.9560 H 0 0 0 0 0 0 8.7450 -7.8239 -0.8060 H 0 0 0 0 0 0 8.8414 -6.3419 0.1390 H 0 0 0 0 0 0 9.0542 -6.5330 -2.9184 H 0 0 0 0 0 0 10.4132 -6.2646 -1.8539 H 0 0 0 0 0 0 7.6406 -2.8723 -2.8091 H 0 0 0 0 0 0 11.3860 -2.2042 0.1736 H 0 0 0 0 0 0 11.3127 -0.4861 0.3728 H 0 0 0 0 0 0 6.5551 3.6710 0.9829 H 0 0 0 0 0 0 7.4059 4.2341 -0.4502 H 0 0 0 0 0 0 5.7907 3.5437 -0.6001 H 0 0 0 0 0 0 5.7731 0.4733 -1.3386 H 0 0 0 0 0 0 4.6190 -0.4580 2.1079 H 0 0 0 0 0 0 3.1980 -2.4212 2.5147 H 0 0 0 0 0 0 2.5851 -3.9465 0.6449 H 0 0 0 0 0 0 3.4158 -3.4826 -1.6562 H 0 0 0 0 0 0 4.8580 -1.5179 -2.0863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00422019 > 14_S_13_17_16_15 > -120.877 > 0.000108755 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC00422019-75 $$$$ ZINC00434653 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.2315 3.9912 3.0174 C 0 0 0 0 0 0 -1.9027 3.9745 2.2606 C 0 0 0 0 0 0 -2.0079 3.0297 1.2060 O 0 0 0 0 0 0 -0.8666 2.6943 0.5099 C 0 0 0 0 0 0 0.3239 3.4620 0.5541 C 0 0 0 0 0 0 1.4608 3.0636 -0.1732 C 0 0 0 0 0 0 1.4246 1.8927 -0.9496 C 0 0 0 0 0 0 0.2477 1.1252 -1.0030 C 0 0 0 0 0 0 -0.9055 1.5246 -0.2885 C 0 0 0 0 0 0 -2.1779 0.6746 -0.3437 C 0 0 1 0 0 0 -3.0385 1.2891 -0.0823 H 0 0 0 0 0 0 -2.4046 0.0698 -1.7069 C 0 0 0 0 0 0 -2.7058 0.5687 -2.9507 C 0 0 0 0 0 0 -2.7046 -0.5354 -3.7847 N 0 0 0 0 0 0 -2.8786 -0.4962 -4.7794 H 0 0 0 0 0 0 -2.4772 -1.7070 -3.1577 N 0 0 0 0 0 0 -2.3063 -1.3261 -1.9082 C 0 0 0 0 0 0 -2.0571 -2.2514 -0.9309 O 0 0 0 0 0 0 -2.0648 -1.7837 0.3678 C 0 0 0 0 0 0 -2.1328 -0.4596 0.6854 C 0 0 0 0 0 0 -2.1823 -0.0378 2.0507 C 0 0 0 0 0 0 -2.2350 0.2491 3.1735 N 0 0 0 0 0 0 -2.0007 -2.8231 1.2823 N 0 0 0 0 0 0 -2.9557 1.9558 -3.4964 C 0 0 0 0 0 0 -4.0915 1.9316 -4.5408 C 0 0 0 0 0 0 -3.3713 2.9509 -2.3967 C 0 0 0 0 0 0 -1.6734 2.4784 -4.1666 C 0 0 0 0 0 0 -4.0544 4.2669 2.3579 H 0 0 0 0 0 0 -3.4509 3.0083 3.4359 H 0 0 0 0 0 0 -3.2040 4.7059 3.8397 H 0 0 0 0 0 0 -1.0963 3.7008 2.9433 H 0 0 0 0 0 0 -1.6938 4.9678 1.8610 H 0 0 0 0 0 0 0.3895 4.3657 1.1398 H 0 0 0 0 0 0 2.3634 3.6556 -0.1309 H 0 0 0 0 0 0 2.2988 1.5808 -1.5030 H 0 0 0 0 0 0 0.2363 0.2242 -1.5998 H 0 0 0 0 0 0 -1.9758 -2.6867 2.2848 H 0 0 0 0 0 0 -1.9429 -3.7830 0.9687 H 0 0 0 0 0 0 -5.0137 1.5394 -4.1094 H 0 0 0 0 0 0 -4.3080 2.9316 -4.9183 H 0 0 0 0 0 0 -3.8438 1.3153 -5.4050 H 0 0 0 0 0 0 -2.5714 3.1246 -1.6806 H 0 0 0 0 0 0 -3.6242 3.9255 -2.8150 H 0 0 0 0 0 0 -4.2434 2.5962 -1.8464 H 0 0 0 0 0 0 -1.3528 1.8292 -4.9819 H 0 0 0 0 0 0 -1.8127 3.4790 -4.5769 H 0 0 0 0 0 0 -0.8512 2.5297 -3.4512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 3 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00434653 > 10_R_12_20_9_11 > 41.4254 > 0.000115742 > 1 > 10_R_12_20_9_11 > 10_R_12_20_9_11 > ZINC00434653-76 $$$$ ZINC00434653 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.2622 3.9988 3.0070 C 0 0 0 0 0 0 -1.9149 3.9588 2.2848 C 0 0 0 0 0 0 -1.9939 2.9826 1.2570 O 0 0 0 0 0 0 -0.8463 2.6587 0.5652 C 0 0 0 0 0 0 0.3489 3.4169 0.6406 C 0 0 0 0 0 0 1.4887 3.0324 -0.0894 C 0 0 0 0 0 0 1.4506 1.8856 -0.9005 C 0 0 0 0 0 0 0.2701 1.1264 -0.9836 C 0 0 0 0 0 0 -0.8851 1.5098 -0.2633 C 0 0 0 0 0 0 -2.1659 0.6741 -0.3501 C 0 0 1 0 0 0 -3.0266 1.3021 -0.1253 H 0 0 0 0 0 0 -2.3552 0.0344 -1.7079 C 0 0 0 0 0 0 -2.6600 0.5271 -3.0254 C 0 0 0 0 0 0 -2.6489 -0.4657 -3.9264 N 0 0 0 0 0 0 -2.3645 -2.5111 -3.6627 H 0 0 0 0 0 0 -2.4105 -1.5972 -3.2346 N 0 0 0 0 0 0 -2.2423 -1.3026 -1.9161 C 0 0 0 0 0 0 -1.9999 -2.1971 -0.9279 O 0 0 0 0 0 0 -2.0675 -1.7599 0.3771 C 0 0 0 0 0 0 -2.1641 -0.4415 0.6959 C 0 0 0 0 0 0 -2.2835 -0.0184 2.0563 C 0 0 0 0 0 0 -2.3915 0.2597 3.1773 N 0 0 0 0 0 0 -2.0335 -2.8108 1.2781 N 0 0 0 0 0 0 -2.9315 1.9366 -3.5473 C 0 0 0 0 0 0 -4.2064 1.9335 -4.4172 C 0 0 0 0 0 0 -3.1665 2.9555 -2.4173 C 0 0 0 0 0 0 -1.7261 2.4038 -4.3825 C 0 0 0 0 0 0 -4.0677 4.2548 2.3188 H 0 0 0 0 0 0 -3.4938 3.0292 3.4493 H 0 0 0 0 0 0 -3.2548 4.7381 3.8078 H 0 0 0 0 0 0 -1.1260 3.7051 2.9950 H 0 0 0 0 0 0 -1.6955 4.9398 1.8612 H 0 0 0 0 0 0 0.4168 4.3037 1.2515 H 0 0 0 0 0 0 2.3940 3.6182 -0.0249 H 0 0 0 0 0 0 2.3258 1.5869 -1.4596 H 0 0 0 0 0 0 0.2591 0.2460 -1.6098 H 0 0 0 0 0 0 -2.0456 -2.6798 2.2820 H 0 0 0 0 0 0 -1.9352 -3.7667 0.9650 H 0 0 0 0 0 0 -5.0672 1.5758 -3.8515 H 0 0 0 0 0 0 -4.4428 2.9302 -4.7896 H 0 0 0 0 0 0 -4.0976 1.2844 -5.2868 H 0 0 0 0 0 0 -2.2745 3.1062 -1.8151 H 0 0 0 0 0 0 -3.4308 3.9341 -2.8185 H 0 0 0 0 0 0 -3.9800 2.6469 -1.7610 H 0 0 0 0 0 0 -1.5511 1.7392 -5.2294 H 0 0 0 0 0 0 -1.8753 3.4085 -4.7777 H 0 0 0 0 0 0 -0.8151 2.4128 -3.7828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 24 1 0 0 0 13 14 2 0 0 0 14 16 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 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 3 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00434653 > 10_R_12_20_9_11 > 33.6213 > 7.16168e-05 > 1 > 10_R_12_20_9_11 > 10_R_12_20_9_11 > ZINC00434653-77 $$$$ ZINC00459455 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.2611 -10.3812 1.2043 C 0 0 0 0 0 0 4.9369 -9.7056 -0.1409 C 0 0 0 0 0 0 3.9128 -10.5464 -0.9256 C 0 0 0 0 0 0 6.2344 -9.6212 -0.9688 C 0 0 0 0 0 0 4.3754 -8.3166 0.1071 C 0 0 0 0 0 0 4.8964 -7.0537 -0.3121 C 0 0 0 0 0 0 3.9934 -6.1586 0.1803 C 0 0 0 0 0 0 3.0216 -6.8549 0.8578 N 0 0 0 0 0 0 2.2564 -6.4650 1.3881 H 0 0 0 0 0 0 3.2489 -8.1820 0.8092 N 0 0 0 0 0 0 4.0702 -4.6904 0.0108 C 0 0 0 0 0 0 5.1368 -4.1381 -0.2578 O 0 0 0 0 0 0 2.9073 -4.0255 0.1041 N 0 0 0 0 0 0 2.8003 -2.6793 -0.0104 N 0 0 0 0 0 0 1.6250 -2.1613 0.0381 C 0 0 0 0 0 0 1.3798 -0.7076 -0.0778 C 0 0 0 0 0 0 0.0385 -0.2726 0.0155 C 0 0 0 0 0 0 -0.2881 1.0925 -0.0828 C 0 0 0 0 0 0 0.7249 2.0467 -0.2768 C 0 0 0 0 0 0 2.0651 1.6317 -0.3728 C 0 0 0 0 0 0 2.4005 0.2669 -0.2756 C 0 0 0 0 0 0 3.7227 -0.0584 -0.3803 O 0 0 0 0 0 0 -1.9339 1.5925 0.0358 Cl 0 0 0 0 0 0 4.3660 -10.4890 1.8182 H 0 0 0 0 0 0 5.6832 -11.3761 1.0629 H 0 0 0 0 0 0 5.9778 -9.7922 1.7772 H 0 0 0 0 0 0 3.6646 -10.0761 -1.8775 H 0 0 0 0 0 0 4.2913 -11.5467 -1.1356 H 0 0 0 0 0 0 2.9829 -10.6585 -0.3668 H 0 0 0 0 0 0 6.9978 -9.0378 -0.4526 H 0 0 0 0 0 0 6.6521 -10.6105 -1.1568 H 0 0 0 0 0 0 6.0584 -9.1518 -1.9373 H 0 0 0 0 0 0 5.7857 -6.8308 -0.8831 H 0 0 0 0 0 0 2.0499 -4.5392 0.2224 H 0 0 0 0 0 0 0.7548 -2.8068 0.1700 H 0 0 0 0 0 0 -0.7604 -0.9840 0.1646 H 0 0 0 0 0 0 0.4753 3.0950 -0.3524 H 0 0 0 0 0 0 2.8445 2.3650 -0.5228 H 0 0 0 0 0 0 3.8744 -0.9965 -0.3124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 M END > ZINC00459455 > 7.17765 > 5.17926e-05 > 1 > ZINC00459455-78 $$$$ ZINC00459779 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -5.8655 1.6499 -0.2739 C 0 0 0 0 0 0 -4.6387 0.8650 -0.1870 N 0 0 0 0 0 0 -4.5893 -0.4887 -0.1306 C 0 0 0 0 0 0 -5.8824 -1.5295 -0.1492 S 0 0 0 0 0 0 -3.3205 -0.9559 -0.0530 N 0 0 0 0 0 0 -2.1947 -0.1900 -0.0339 N 0 0 0 0 0 0 -1.0689 -0.8043 0.0354 C 0 0 0 0 0 0 0.1882 -0.1013 0.0580 C 0 0 0 0 0 0 1.4742 -0.5606 0.1255 C 0 0 0 0 0 0 2.3072 0.5937 0.1088 C 0 0 0 0 0 0 1.4745 1.6756 0.0215 C 0 0 0 0 0 0 0.1776 1.2600 0.0072 O 0 0 0 0 0 0 1.7338 3.1139 -0.0151 C 0 0 0 0 0 0 2.8100 3.6303 0.7384 C 0 0 0 0 0 0 3.0897 5.0080 0.7447 C 0 0 0 0 0 0 2.2975 5.9007 -0.0072 C 0 0 0 0 0 0 1.2242 5.3842 -0.7664 C 0 0 0 0 0 0 0.9328 3.9971 -0.7813 C 0 0 0 0 0 0 -0.0895 3.4522 -1.5299 O 0 0 0 0 0 0 -0.9488 4.3226 -2.2522 C 0 0 0 0 0 0 2.5873 7.3484 -0.0032 N 0 3 0 0 0 0 1.8694 8.0876 -0.6702 O 0 0 0 0 0 0 3.5345 7.7485 0.6670 O 0 5 0 0 0 0 -6.4238 1.3970 -1.1764 H 0 0 0 0 0 0 -6.5048 1.4659 0.5907 H 0 0 0 0 0 0 -5.6315 2.7138 -0.3045 H 0 0 0 0 0 0 -3.7498 1.3464 -0.1647 H 0 0 0 0 0 0 -3.1961 -1.9577 -0.0085 H 0 0 0 0 0 0 -1.0210 -1.8937 0.0790 H 0 0 0 0 0 0 1.7789 -1.5955 0.1791 H 0 0 0 0 0 0 3.3850 0.6368 0.1471 H 0 0 0 0 0 0 3.4278 2.9696 1.3302 H 0 0 0 0 0 0 3.9161 5.3814 1.3328 H 0 0 0 0 0 0 0.6343 6.0807 -1.3415 H 0 0 0 0 0 0 -1.7194 3.7336 -2.7494 H 0 0 0 0 0 0 -1.4510 5.0289 -1.5897 H 0 0 0 0 0 0 -0.4051 4.8703 -3.0230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 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 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00459779 > -0.261421 > 0.000112213 > 1 > ZINC00459779-79 $$$$ ZINC00472489 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.3859 1.4215 1.0422 C 0 0 0 0 0 0 -1.1548 1.9460 0.3319 C 0 0 0 0 0 0 -0.3088 1.0601 -0.3651 C 0 0 0 0 0 0 0.8344 1.5520 -1.0223 C 0 0 0 0 0 0 1.1371 2.9264 -0.9819 C 0 0 0 0 0 0 0.3029 3.8219 -0.2762 C 0 0 0 0 0 0 -0.8473 3.3221 0.3722 C 0 0 0 0 0 0 0.5465 5.1473 -0.2313 N 0 0 0 0 0 0 1.6698 5.9320 -0.1182 C 0 0 0 0 0 0 1.3947 7.2130 0.0269 N 0 0 0 0 0 0 2.4950 7.9530 0.1382 C 0 0 0 0 0 0 3.7571 7.5349 0.1104 N 0 0 0 0 0 0 3.8334 6.2309 -0.0306 C 0 0 0 0 0 0 2.8620 5.3549 -0.1644 N 0 0 0 0 0 0 5.0934 5.7249 -0.0608 N 0 0 0 0 0 0 2.2851 9.4328 0.3624 C 0 0 0 0 0 0 2.1047 9.7566 2.1412 S 0 0 0 0 0 0 1.9061 11.5003 2.0627 C 0 0 0 0 0 0 1.8684 12.2154 0.9427 N 0 0 0 0 0 0 1.6982 13.5320 1.3562 C 0 0 0 0 0 0 1.6376 13.5701 2.7276 C 0 0 0 0 0 0 1.7722 12.2586 3.1663 N 0 0 0 0 0 0 1.7682 11.8089 4.5446 C 0 0 0 0 0 0 -2.1535 1.2036 2.0849 H 0 0 0 0 0 0 -3.1922 2.1550 1.0152 H 0 0 0 0 0 0 -2.7488 0.5067 0.5727 H 0 0 0 0 0 0 -0.5316 0.0032 -0.3997 H 0 0 0 0 0 0 1.4826 0.8759 -1.5598 H 0 0 0 0 0 0 2.0156 3.2852 -1.4977 H 0 0 0 0 0 0 -1.4989 3.9927 0.9134 H 0 0 0 0 0 0 -0.2726 5.7080 -0.0735 H 0 0 0 0 0 0 5.8473 6.3780 -0.1878 H 0 0 0 0 0 0 5.1979 4.7774 -0.3814 H 0 0 0 0 0 0 3.1322 9.9945 -0.0333 H 0 0 0 0 0 0 1.3933 9.7666 -0.1691 H 0 0 0 0 0 0 1.6334 14.3407 0.6420 H 0 0 0 0 0 0 1.5130 14.4028 3.4040 H 0 0 0 0 0 0 2.7113 11.3102 4.7706 H 0 0 0 0 0 0 1.6429 12.6549 5.2202 H 0 0 0 0 0 0 0.9486 11.1062 4.6989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00472489 > -221.938 > 0.000118058 > 1 > ZINC00472489-80 $$$$ ZINC00472534 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -2.1977 5.9296 2.0635 C 0 0 0 0 0 0 -1.5916 4.7553 1.3235 C 0 0 0 0 0 0 -0.6877 4.9754 0.2654 C 0 0 0 0 0 0 -0.1249 3.8860 -0.4273 C 0 0 0 0 0 0 -0.4587 2.5588 -0.0642 C 0 0 0 0 0 0 -1.3724 2.3474 0.9903 C 0 0 0 0 0 0 -1.9349 3.4369 1.6819 C 0 0 0 0 0 0 0.0508 1.4015 -0.7118 N 0 0 0 0 0 0 1.0555 1.2637 -1.5932 C 0 0 0 0 0 0 1.7487 2.1911 -2.0100 O 0 0 0 0 0 0 1.3180 -0.1708 -2.0841 C 0 0 1 0 0 0 0.3535 -0.6495 -2.2560 H 0 0 0 0 0 0 2.0596 -0.1888 -3.4328 C 0 0 0 0 0 0 2.2390 -1.1591 -0.8600 S 0 0 0 0 0 0 0.9447 -1.6959 0.3257 C 0 0 0 0 0 0 -0.3078 -1.3698 0.1904 N 0 0 0 0 0 0 -1.2442 -1.7512 1.1531 C 0 0 0 0 0 0 -2.4372 -1.4880 1.0249 O 0 0 0 0 0 0 -0.7417 -2.4408 2.3401 C 0 0 0 0 0 0 0.5618 -2.7689 2.4465 C 0 0 0 0 0 0 1.4395 -2.4685 1.3996 N 0 0 0 0 0 0 2.8037 -3.0100 1.4398 C 0 0 0 0 0 0 3.7726 -2.1167 2.1906 C 0 0 0 0 0 0 4.5543 -2.5269 3.2011 C 0 0 0 0 0 0 0.9781 -3.3934 3.6097 N 0 0 0 0 0 0 -3.1175 6.2486 1.5729 H 0 0 0 0 0 0 -2.4320 5.6623 3.0943 H 0 0 0 0 0 0 -1.5080 6.7739 2.0840 H 0 0 0 0 0 0 -0.4212 5.9812 -0.0249 H 0 0 0 0 0 0 0.5562 4.0983 -1.2369 H 0 0 0 0 0 0 -1.6505 1.3443 1.2795 H 0 0 0 0 0 0 -2.6321 3.2541 2.4866 H 0 0 0 0 0 0 -0.3591 0.5209 -0.4193 H 0 0 0 0 0 0 2.1459 -1.2041 -3.8189 H 0 0 0 0 0 0 1.5341 0.4068 -4.1803 H 0 0 0 0 0 0 3.0670 0.2181 -3.3353 H 0 0 0 0 0 0 -1.4396 -2.6702 3.1320 H 0 0 0 0 0 0 2.7877 -3.9963 1.9043 H 0 0 0 0 0 0 3.1922 -3.2000 0.4400 H 0 0 0 0 0 0 3.8231 -1.0868 1.8646 H 0 0 0 0 0 0 5.2269 -1.8394 3.6939 H 0 0 0 0 0 0 4.5396 -3.5493 3.5494 H 0 0 0 0 0 0 1.9659 -3.4251 3.8218 H 0 0 0 0 0 0 0.3715 -3.4477 4.4150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00472534 > 11_R_14_9_13_12 > 5.19011 > 0.000116396 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC00472534-81 $$$$ ZINC00472535 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.1521 6.6029 -8.1542 C 0 0 0 0 0 0 2.0549 6.3476 -7.1420 C 0 0 0 0 0 0 1.6944 7.3503 -6.2202 C 0 0 0 0 0 0 0.6723 7.1177 -5.2797 C 0 0 0 0 0 0 -0.0004 5.8722 -5.2488 C 0 0 0 0 0 0 0.3605 4.8766 -6.1815 C 0 0 0 0 0 0 1.3820 5.1101 -7.1217 C 0 0 0 0 0 0 -1.0480 5.5518 -4.3443 N 0 0 0 0 0 0 -1.4873 6.1953 -3.2498 C 0 0 0 0 0 0 -1.0167 7.2506 -2.8259 O 0 0 0 0 0 0 -2.6634 5.5290 -2.5142 C 0 0 2 0 0 0 -3.3750 5.1825 -3.2641 H 0 0 0 0 0 0 -3.4231 6.5274 -1.6223 C 0 0 0 0 0 0 -2.1319 4.0956 -1.5208 S 0 0 0 0 0 0 -2.0025 2.7368 -2.7494 C 0 0 0 0 0 0 -2.2831 2.9100 -4.0081 N 0 0 0 0 0 0 -2.1441 1.8590 -4.9151 C 0 0 0 0 0 0 -2.4083 2.0029 -6.1061 O 0 0 0 0 0 0 -1.6481 0.5865 -4.3960 C 0 0 0 0 0 0 -1.3672 0.4359 -3.0859 C 0 0 0 0 0 0 -1.5643 1.5073 -2.2056 N 0 0 0 0 0 0 -1.2703 1.3255 -0.7783 C 0 0 0 0 0 0 0.1702 1.6491 -0.4305 C 0 0 0 0 0 0 0.5416 2.4974 0.5399 C 0 0 0 0 0 0 -0.8842 -0.7962 -2.6760 N 0 0 0 0 0 0 3.6577 5.6753 -8.4240 H 0 0 0 0 0 0 2.7331 7.0427 -9.0595 H 0 0 0 0 0 0 3.8993 7.2881 -7.7529 H 0 0 0 0 0 0 2.1972 8.3065 -6.2290 H 0 0 0 0 0 0 0.4219 7.9149 -4.5970 H 0 0 0 0 0 0 -0.1445 3.9214 -6.1838 H 0 0 0 0 0 0 1.6437 4.3349 -7.8271 H 0 0 0 0 0 0 -1.5056 4.6604 -4.5037 H 0 0 0 0 0 0 -3.7443 7.4004 -2.1917 H 0 0 0 0 0 0 -4.3118 6.0686 -1.1897 H 0 0 0 0 0 0 -2.7965 6.8803 -0.8022 H 0 0 0 0 0 0 -1.5056 -0.2268 -5.0924 H 0 0 0 0 0 0 -1.4619 0.2921 -0.4925 H 0 0 0 0 0 0 -1.9515 1.8950 -0.1469 H 0 0 0 0 0 0 0.9287 1.1501 -1.0170 H 0 0 0 0 0 0 1.5852 2.6897 0.7427 H 0 0 0 0 0 0 -0.1897 3.0159 1.1434 H 0 0 0 0 0 0 -0.6204 -0.9734 -1.7175 H 0 0 0 0 0 0 -0.7337 -1.5601 -3.3194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00472535 > 11_S_14_9_13_12 > 5.44383 > 7.71077e-05 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC00472535-82 $$$$ ZINC00477228 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.3166 1.1538 0.9570 C 0 0 0 0 0 0 -1.1185 1.7589 0.2543 C 0 0 0 0 0 0 -0.2522 0.9407 -0.4983 C 0 0 0 0 0 0 0.8599 1.5073 -1.1487 C 0 0 0 0 0 0 1.1113 2.8888 -1.0460 C 0 0 0 0 0 0 0.2567 3.7167 -0.2842 C 0 0 0 0 0 0 -0.8623 3.1422 0.3570 C 0 0 0 0 0 0 0.4506 5.0468 -0.1775 N 0 0 0 0 0 0 1.5446 5.8714 -0.0583 C 0 0 0 0 0 0 1.2232 7.1303 0.1652 N 0 0 0 0 0 0 2.2958 7.9096 0.2749 C 0 0 0 0 0 0 3.5724 7.5451 0.1992 N 0 0 0 0 0 0 3.6963 6.2548 -0.0143 C 0 0 0 0 0 0 2.7573 5.3462 -0.1604 N 0 0 0 0 0 0 4.9741 5.8029 -0.0978 N 0 0 0 0 0 0 2.0350 9.3798 0.4719 C 0 0 0 0 0 0 1.9290 10.1812 -1.1495 S 0 0 0 0 0 0 1.9130 11.8776 -0.6559 C 0 0 0 0 0 0 1.6118 12.1521 0.6066 N 0 0 0 0 0 0 1.5880 13.4508 0.9430 C 0 0 0 0 0 0 1.8675 14.4616 0.0143 C 0 0 0 0 0 0 2.1712 14.0423 -1.2870 C 0 0 0 0 0 0 2.1898 12.7446 -1.6186 N 0 0 0 0 0 0 2.4853 15.0300 -2.3886 C 0 0 0 0 0 0 -2.0582 0.8946 1.9840 H 0 0 0 0 0 0 -3.1501 1.8565 0.9786 H 0 0 0 0 0 0 -2.6531 0.2498 0.4487 H 0 0 0 0 0 0 -0.4357 -0.1210 -0.5813 H 0 0 0 0 0 0 1.5231 0.8836 -1.7293 H 0 0 0 0 0 0 1.9659 3.3054 -1.5586 H 0 0 0 0 0 0 -1.5293 3.7603 0.9401 H 0 0 0 0 0 0 -0.3875 5.5685 0.0110 H 0 0 0 0 0 0 5.0951 4.8893 -0.5005 H 0 0 0 0 0 0 5.6817 6.4993 -0.2576 H 0 0 0 0 0 0 1.1085 9.5339 1.0257 H 0 0 0 0 0 0 2.8451 9.8223 1.0526 H 0 0 0 0 0 0 1.3432 13.6874 1.9679 H 0 0 0 0 0 0 1.8447 15.5044 0.2948 H 0 0 0 0 0 0 1.5757 15.2868 -2.9312 H 0 0 0 0 0 0 2.9171 15.9440 -1.9814 H 0 0 0 0 0 0 3.1975 14.6041 -3.0962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 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 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00477228 > -337.647 > 9.1915e-05 > 1 > ZINC00477228-83 $$$$ ZINC00477788 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 10.4978 10.4775 2.9805 C 0 0 0 0 0 0 9.5056 9.3880 2.6307 C 0 0 0 0 0 0 9.6824 8.6161 1.4664 C 0 0 0 0 0 0 8.7572 7.6069 1.1418 C 0 0 0 0 0 0 7.6395 7.3615 1.9698 C 0 0 0 0 0 0 7.4654 8.1350 3.1440 C 0 0 0 0 0 0 8.3972 9.1447 3.4654 C 0 0 0 0 0 0 6.2797 7.9014 4.0657 C 0 0 0 0 0 0 6.7578 6.3809 1.6868 N 0 0 0 0 0 0 6.1341 5.9272 0.5497 C 0 0 0 0 0 0 5.1843 5.0467 0.7964 N 0 0 0 0 0 0 4.5912 4.6241 -0.3171 C 0 0 0 0 0 0 4.8638 4.9874 -1.5671 N 0 0 0 0 0 0 5.8297 5.8769 -1.6140 C 0 0 0 0 0 0 6.5272 6.3938 -0.6268 N 0 0 0 0 0 0 6.1623 6.3046 -2.8594 N 0 0 0 0 0 0 3.4492 3.6507 -0.1372 C 0 0 0 0 0 0 1.9068 4.5708 0.1386 S 0 0 0 0 0 0 0.8157 3.2010 0.2766 C 0 0 0 0 0 0 1.1834 1.9242 0.2359 N 0 0 0 0 0 0 0.0054 1.2004 0.3839 C 0 0 0 0 0 0 -1.0474 2.0731 0.5112 C 0 0 0 0 0 0 -0.5113 3.3530 0.4406 N 0 0 0 0 0 0 -1.2476 4.5989 0.5274 C 0 0 0 0 0 0 10.1697 11.4309 2.5660 H 0 0 0 0 0 0 10.5914 10.5855 4.0614 H 0 0 0 0 0 0 11.4856 10.2496 2.5790 H 0 0 0 0 0 0 10.5263 8.7909 0.8156 H 0 0 0 0 0 0 8.9146 7.0209 0.2483 H 0 0 0 0 0 0 8.2613 9.7388 4.3573 H 0 0 0 0 0 0 6.3410 6.9122 4.5194 H 0 0 0 0 0 0 6.2460 8.6390 4.8674 H 0 0 0 0 0 0 5.3454 7.9723 3.5077 H 0 0 0 0 0 0 6.2850 6.0240 2.4977 H 0 0 0 0 0 0 7.0277 6.8086 -2.9522 H 0 0 0 0 0 0 5.8142 5.7694 -3.6361 H 0 0 0 0 0 0 3.6491 2.9961 0.7117 H 0 0 0 0 0 0 3.3524 3.0202 -1.0218 H 0 0 0 0 0 0 0.0072 0.1196 0.3873 H 0 0 0 0 0 0 -2.1034 1.8880 0.6423 H 0 0 0 0 0 0 -1.1021 5.1754 -0.3868 H 0 0 0 0 0 0 -2.3118 4.4033 0.6585 H 0 0 0 0 0 0 -0.8858 5.1807 1.3758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00477788 > -230.757 > 0.000113372 > 1 > ZINC00477788-84 $$$$ ZINC00479619 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.5630 -2.1004 -0.3899 C 0 0 0 0 0 0 0.9020 -0.6380 -0.1899 C 0 0 0 0 0 0 2.0259 -0.2694 0.5761 C 0 0 0 0 0 0 2.3404 1.0904 0.7632 C 0 0 0 0 0 0 1.5387 2.0981 0.1820 C 0 0 0 0 0 0 0.4079 1.7227 -0.5742 C 0 0 0 0 0 0 0.0921 0.3632 -0.7622 C 0 0 0 0 0 0 1.7940 3.4105 0.3565 N 0 0 0 0 0 0 2.9267 4.1881 0.4098 C 0 0 0 0 0 0 2.6669 5.4793 0.4625 N 0 0 0 0 0 0 3.7761 6.2128 0.5094 C 0 0 0 0 0 0 5.0332 5.7788 0.5137 N 0 0 0 0 0 0 5.0942 4.4681 0.4463 C 0 0 0 0 0 0 4.1120 3.5951 0.4042 N 0 0 0 0 0 0 6.3484 3.9470 0.4387 N 0 0 0 0 0 0 3.5858 7.7121 0.5181 C 0 0 0 0 0 0 3.4707 8.3182 -1.1909 S 0 0 0 0 0 0 3.2798 10.0291 -0.8410 C 0 0 0 0 0 0 3.2107 10.5568 0.3772 N 0 0 0 0 0 0 3.0615 11.9243 0.1744 C 0 0 0 0 0 0 3.0448 12.1812 -1.1746 C 0 0 0 0 0 0 3.1856 10.9551 -1.8128 N 0 0 0 0 0 0 3.2228 10.7311 -3.2448 C 0 0 0 0 0 0 -0.0922 -2.4473 0.4094 H 0 0 0 0 0 0 0.0563 -2.2565 -1.3428 H 0 0 0 0 0 0 1.4651 -2.7129 -0.3855 H 0 0 0 0 0 0 2.6531 -1.0249 1.0259 H 0 0 0 0 0 0 3.2029 1.3510 1.3587 H 0 0 0 0 0 0 -0.2255 2.4731 -1.0239 H 0 0 0 0 0 0 -0.7748 0.0946 -1.3479 H 0 0 0 0 0 0 0.9856 4.0004 0.2626 H 0 0 0 0 0 0 6.4340 2.9591 0.6066 H 0 0 0 0 0 0 7.1022 4.5613 0.6946 H 0 0 0 0 0 0 2.6784 7.9685 1.0660 H 0 0 0 0 0 0 4.4226 8.1921 1.0269 H 0 0 0 0 0 0 2.9787 12.6095 1.0062 H 0 0 0 0 0 0 2.9466 13.1125 -1.7128 H 0 0 0 0 0 0 2.4045 10.0709 -3.5342 H 0 0 0 0 0 0 3.1240 11.6753 -3.7801 H 0 0 0 0 0 0 4.1697 10.2645 -3.5186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00479619 > -224.496 > 8.58684e-05 > 1 > ZINC00479619-85 $$$$ ZINC00480399 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.8380 9.1186 5.3762 C 0 0 0 0 0 0 -6.8535 8.0849 5.3288 N 0 0 0 0 0 0 -8.2165 8.2774 5.1401 C 0 0 0 0 0 0 -8.7947 7.0320 5.1653 C 0 0 0 0 0 0 -7.8073 6.0739 5.3668 N 0 0 0 0 0 0 -6.6709 6.7578 5.4572 C 0 0 0 0 0 0 -5.0838 6.0504 5.7150 S 0 0 0 0 0 0 -5.5843 4.3058 5.8000 C 0 0 0 0 0 0 -4.3651 3.4420 6.0268 C 0 0 0 0 0 0 -4.0461 3.1943 7.2941 N 0 0 0 0 0 0 -2.9451 2.4837 7.3862 C 0 0 0 0 0 0 -2.1878 2.0008 6.4259 N 0 0 0 0 0 0 -2.6421 2.3356 5.2260 C 0 0 0 0 0 0 -3.7168 3.0423 4.9366 N 0 0 0 0 0 0 -1.9565 1.9076 4.1181 N 0 0 0 0 0 0 -0.7381 1.3867 3.8800 C 0 0 0 0 0 0 -0.1332 0.4390 4.7351 C 0 0 0 0 0 0 1.1369 -0.0832 4.4304 C 0 0 0 0 0 0 1.8050 0.3328 3.2649 C 0 0 0 0 0 0 1.2007 1.2667 2.4015 C 0 0 0 0 0 0 -0.0790 1.7991 2.6994 C 0 0 0 0 0 0 -0.7414 2.7078 1.8959 O 0 0 0 0 0 0 -0.0854 3.1738 0.7266 C 0 0 0 0 0 0 -2.5495 2.1933 8.6527 N 0 0 0 0 0 0 -5.1068 8.9510 4.5847 H 0 0 0 0 0 0 -6.2893 10.1014 5.2409 H 0 0 0 0 0 0 -5.3304 9.0902 6.3409 H 0 0 0 0 0 0 -8.6558 9.2550 5.0069 H 0 0 0 0 0 0 -9.8331 6.7533 5.0553 H 0 0 0 0 0 0 -6.0788 4.0150 4.8724 H 0 0 0 0 0 0 -6.2992 4.1633 6.6112 H 0 0 0 0 0 0 -2.3198 2.3542 3.2904 H 0 0 0 0 0 0 -0.6377 0.1055 5.6297 H 0 0 0 0 0 0 1.5950 -0.8034 5.0924 H 0 0 0 0 0 0 2.7804 -0.0680 3.0300 H 0 0 0 0 0 0 1.7400 1.5565 1.5136 H 0 0 0 0 0 0 0.1114 2.3592 0.0285 H 0 0 0 0 0 0 0.8509 3.6786 0.9687 H 0 0 0 0 0 0 -0.7259 3.8948 0.2187 H 0 0 0 0 0 0 -1.8579 1.4710 8.7581 H 0 0 0 0 0 0 -3.2215 2.3443 9.3851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00480399 > -231.048 > 9.43323e-05 > 1 > ZINC00480399-86 $$$$ ZINC00481760 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.5309 0.9063 1.4332 C 0 0 0 0 0 0 4.8925 0.8757 0.0353 C 0 0 1 0 0 0 4.3055 -0.5107 -0.2751 C 0 0 0 0 0 0 2.5794 -0.4079 0.1716 S 0 0 0 0 0 0 2.5049 1.3549 0.0686 C 0 0 0 0 0 0 1.3841 2.1157 0.0644 C 0 0 0 0 0 0 1.4776 3.6274 -0.0961 C 0 0 2 0 0 0 0.9809 3.8634 -1.0387 H 0 0 0 0 0 0 2.9218 4.0872 -0.2702 C 0 0 0 0 0 0 3.9924 3.2486 -0.2424 C 0 0 0 0 0 0 3.8035 1.8653 -0.0509 N 0 0 0 0 0 0 5.2628 3.7910 -0.3966 N 0 0 0 0 0 0 3.0756 5.4954 -0.4799 C 0 0 0 0 0 0 3.2692 6.6230 -0.6644 N 0 0 0 0 0 0 0.7581 4.3848 1.0158 C 0 0 0 0 0 0 1.2997 4.4154 2.3198 C 0 0 0 0 0 0 0.6330 5.1088 3.3483 C 0 0 0 0 0 0 -0.5800 5.7712 3.0796 C 0 0 0 0 0 0 -1.1270 5.7381 1.7825 C 0 0 0 0 0 0 -0.4605 5.0462 0.7530 C 0 0 0 0 0 0 0.0448 1.5340 0.1178 C 0 0 0 0 0 0 -0.8215 1.7011 -0.7386 O 0 0 0 0 0 0 -0.1826 0.8329 1.2358 N 0 0 0 0 0 0 -1.4541 0.1987 1.5495 C 0 0 0 0 0 0 5.9220 1.0698 -0.9077 O 0 0 0 0 0 0 4.7912 0.6952 2.2060 H 0 0 0 0 0 0 6.3249 0.1646 1.5245 H 0 0 0 0 0 0 5.9645 1.8812 1.6543 H 0 0 0 0 0 0 4.8144 -1.3247 0.2414 H 0 0 0 0 0 0 4.3404 -0.7236 -1.3445 H 0 0 0 0 0 0 5.4233 4.7921 -0.4472 H 0 0 0 0 0 0 6.0972 3.2482 -0.1990 H 0 0 0 0 0 0 2.2287 3.9071 2.5351 H 0 0 0 0 0 0 1.0521 5.1337 4.3437 H 0 0 0 0 0 0 -1.0919 6.3041 3.8677 H 0 0 0 0 0 0 -2.0597 6.2427 1.5758 H 0 0 0 0 0 0 -0.8946 5.0196 -0.2368 H 0 0 0 0 0 0 0.5748 0.7491 1.8955 H 0 0 0 0 0 0 -2.2498 0.9432 1.6082 H 0 0 0 0 0 0 -1.7219 -0.5279 0.7808 H 0 0 0 0 0 0 -1.3961 -0.3186 2.5068 H 0 0 0 0 0 0 5.5988 1.7303 -1.5076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 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 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 3 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00481760 > 2_R_25_11_3_1 > 7_S_6_9_15_8 > 42.9974 > 9.24103e-05 > 1 > 2_R_25_11_3_1 > 7_S_6_9_15_8 > 2_R_25_11_3_1 > 7_S_6_9_15_8 > ZINC00481760-87 $$$$ ZINC00483853 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.2904 1.1088 -2.5240 C 0 0 0 0 0 0 -2.9021 0.5863 -1.2452 C 0 0 0 0 0 0 -2.3773 0.8190 0.0824 C 0 0 0 0 0 0 -3.1871 0.3258 1.0903 C 0 0 0 0 0 0 -4.5551 -0.5236 0.4104 S 0 0 0 0 0 0 -4.0562 -0.1700 -1.2216 C 0 0 0 0 0 0 -4.8818 -0.6968 -2.3203 C 0 0 0 0 0 0 -4.5258 -0.6503 -3.4988 O 0 0 0 0 0 0 -6.0554 -1.2237 -1.9074 O 0 0 0 0 0 0 -6.9690 -1.7962 -2.8329 C 0 0 0 0 0 0 -7.6388 -2.9921 -2.1456 C 0 0 0 0 0 0 -7.9914 -0.7353 -3.2658 C 0 0 0 0 0 0 -2.9824 0.4827 2.4272 N 0 0 0 0 0 0 -3.5072 -0.1860 3.4671 C 0 0 0 0 0 0 -4.3407 -1.0866 3.3809 O 0 0 0 0 0 0 -3.0397 0.2914 4.8142 C 0 0 0 0 0 0 -1.7366 0.8156 4.9980 C 0 0 0 0 0 0 -1.3149 1.2458 6.2718 C 0 0 0 0 0 0 -2.1850 1.1476 7.3740 C 0 0 0 0 0 0 -3.4762 0.6135 7.2040 C 0 0 0 0 0 0 -3.8986 0.1839 5.9307 C 0 0 0 0 0 0 -1.1008 1.5452 0.3963 C 0 0 0 0 0 0 -0.9628 2.2788 1.3706 O 0 0 0 0 0 0 -0.0677 1.2573 -0.3854 N 0 0 0 0 0 0 -1.6861 0.3469 -3.0166 H 0 0 0 0 0 0 -3.0550 1.4262 -3.2333 H 0 0 0 0 0 0 -1.6678 1.9880 -2.3629 H 0 0 0 0 0 0 -6.4402 -2.1663 -3.7130 H 0 0 0 0 0 0 -8.1762 -2.6836 -1.2482 H 0 0 0 0 0 0 -8.3498 -3.4813 -2.8115 H 0 0 0 0 0 0 -6.8980 -3.7352 -1.8491 H 0 0 0 0 0 0 -8.7179 -1.1527 -3.9632 H 0 0 0 0 0 0 -8.5376 -0.3387 -2.4094 H 0 0 0 0 0 0 -7.5004 0.1007 -3.7646 H 0 0 0 0 0 0 -2.3136 1.1995 2.6767 H 0 0 0 0 0 0 -1.0448 0.8881 4.1708 H 0 0 0 0 0 0 -0.3207 1.6479 6.4042 H 0 0 0 0 0 0 -1.8605 1.4761 8.3509 H 0 0 0 0 0 0 -4.1433 0.5299 8.0498 H 0 0 0 0 0 0 -4.8896 -0.2312 5.8070 H 0 0 0 0 0 0 -0.1831 0.5941 -1.1340 H 0 0 0 0 0 0 0.8200 1.6864 -0.1816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 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 4 13 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00483853 > -2.74549 > 8.09283e-05 > 1 > ZINC00483853-88 $$$$ ZINC00497287 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -3.2492 6.4534 2.4517 C 0 0 0 0 0 0 -3.8656 5.8520 1.2087 C 0 0 0 0 0 0 -3.8762 4.5945 0.9269 N 0 0 0 0 0 0 -3.2877 3.7086 1.7641 N 0 0 0 0 0 0 -3.2872 2.3794 1.5829 C 0 0 0 0 0 0 -3.8513 1.8138 0.6484 O 0 0 0 0 0 0 -2.5070 1.5570 2.6075 C 0 0 0 0 0 0 -1.3500 0.7757 1.9532 C 0 0 0 0 0 0 -0.1237 0.7196 2.8121 C 0 0 0 0 0 0 0.7095 1.7677 3.1501 C 0 0 0 0 0 0 1.7315 1.3835 4.0266 N 0 0 0 0 0 0 1.6813 0.0941 4.3364 C 0 0 0 0 0 0 0.3516 -0.7688 3.5908 S 0 0 0 0 0 0 2.5811 -0.5227 5.1769 N 0 0 0 0 0 0 0.6019 3.1738 2.7492 C 0 0 0 0 0 0 0.4272 3.5305 1.3960 C 0 0 0 0 0 0 0.2524 4.8775 1.0247 C 0 0 0 0 0 0 0.2619 5.8978 2.0069 C 0 0 0 0 0 0 0.4585 5.5390 3.3550 C 0 0 0 0 0 0 0.6279 4.1905 3.7252 C 0 0 0 0 0 0 0.0835 7.2362 1.7355 O 0 0 0 0 0 0 -0.1058 7.6241 0.3821 C 0 0 0 0 0 0 -4.5358 6.7878 0.2476 C 0 0 0 0 0 0 -2.5841 7.2738 2.1829 H 0 0 0 0 0 0 -4.0258 6.8635 3.0972 H 0 0 0 0 0 0 -2.6621 5.7561 3.0465 H 0 0 0 0 0 0 -2.7960 4.1110 2.5465 H 0 0 0 0 0 0 -2.1236 2.2339 3.3715 H 0 0 0 0 0 0 -3.1838 0.8749 3.1225 H 0 0 0 0 0 0 -1.6935 -0.2360 1.7341 H 0 0 0 0 0 0 -1.0930 1.1924 0.9795 H 0 0 0 0 0 0 3.4274 -0.0258 5.4088 H 0 0 0 0 0 0 2.6340 -1.5294 5.1898 H 0 0 0 0 0 0 0.4260 2.7689 0.6310 H 0 0 0 0 0 0 0.1105 5.0984 -0.0221 H 0 0 0 0 0 0 0.4773 6.3081 4.1133 H 0 0 0 0 0 0 0.7709 3.9305 4.7645 H 0 0 0 0 0 0 0.7572 7.3628 -0.2319 H 0 0 0 0 0 0 -1.0024 7.1694 -0.0417 H 0 0 0 0 0 0 -0.2304 8.7056 0.3318 H 0 0 0 0 0 0 -4.9470 6.2560 -0.6120 H 0 0 0 0 0 0 -5.3556 7.3169 0.7334 H 0 0 0 0 0 0 -3.8287 7.5278 -0.1269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00497287 > -20.2705 > 9.34233e-05 > 1 > ZINC00497287-89 $$$$ ZINC00501849 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -3.6220 12.5144 -4.9665 C 0 0 0 0 0 0 -4.1687 12.8296 -3.7040 C 0 0 0 0 0 0 -4.1044 11.8991 -2.6442 C 0 0 0 0 0 0 -3.4935 10.6429 -2.8323 C 0 0 0 0 0 0 -2.9474 10.3463 -4.1180 C 0 0 0 0 0 0 -3.0057 11.2649 -5.1804 C 0 0 0 0 0 0 -2.4340 9.0697 -3.9773 N 0 0 0 0 0 0 -1.9648 8.5027 -4.6630 H 0 0 0 0 0 0 -2.6807 8.6937 -2.7091 C 0 0 0 0 0 0 -3.3167 9.5900 -1.9522 N 0 0 0 0 0 0 -2.2449 7.3676 -2.2626 C 0 0 0 0 0 0 -2.4376 6.8564 -1.1143 N 0 0 0 0 0 0 -1.9729 5.5871 -0.8293 C 0 0 0 0 0 0 -1.3612 5.1186 0.3257 C 0 0 0 0 0 0 -1.0415 3.7160 0.2558 C 0 0 0 0 0 0 -1.4277 3.1401 -0.9270 C 0 0 0 0 0 0 -2.1917 4.2797 -1.9836 S 0 0 0 0 0 0 -1.2414 1.7081 -1.3072 C 0 0 0 0 0 0 -0.2150 1.0088 -0.4008 C 0 0 0 0 0 0 -0.4326 1.3803 1.0776 C 0 0 0 0 0 0 -0.3449 2.9019 1.3211 C 0 0 0 0 0 0 -1.0248 5.9750 1.5182 C 0 0 0 0 0 0 -0.1374 5.7123 2.3239 O 0 0 0 0 0 0 -1.7996 7.0355 1.6965 N 0 0 0 0 0 0 -3.6776 13.2362 -5.7709 H 0 0 0 0 0 0 -4.6404 13.7902 -3.5468 H 0 0 0 0 0 0 -4.5214 12.1361 -1.6777 H 0 0 0 0 0 0 -2.5878 11.0249 -6.1462 H 0 0 0 0 0 0 -1.6920 6.8020 -3.0182 H 0 0 0 0 0 0 -0.9341 1.6299 -2.3505 H 0 0 0 0 0 0 -2.2018 1.1976 -1.2288 H 0 0 0 0 0 0 -0.2585 -0.0715 -0.5427 H 0 0 0 0 0 0 0.7893 1.3195 -0.6918 H 0 0 0 0 0 0 -1.4235 1.0346 1.3749 H 0 0 0 0 0 0 0.2782 0.8578 1.7184 H 0 0 0 0 0 0 0.7051 3.1945 1.3598 H 0 0 0 0 0 0 -0.7531 3.1254 2.3074 H 0 0 0 0 0 0 -2.4649 7.2393 0.9594 H 0 0 0 0 0 0 -1.6400 7.6486 2.4757 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 29 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 14 22 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00501849 > 1.07489 > 6.94055e-05 > 1 > ZINC00501849-90 $$$$ ZINC00503364 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.8653 -5.4900 1.4715 C 0 0 0 0 0 0 -0.7639 -4.6540 1.7386 C 0 0 0 0 0 0 -0.9228 -3.2544 1.7336 C 0 0 0 0 0 0 -2.1860 -2.6869 1.4612 C 0 0 0 0 0 0 -3.2875 -3.5272 1.1956 C 0 0 0 0 0 0 -3.1270 -4.9263 1.2004 C 0 0 0 0 0 0 -2.3626 -1.1818 1.4451 C 0 0 0 0 0 0 -2.4524 -0.6347 0.0080 C 0 0 0 0 0 0 -2.5282 0.8451 -0.0060 N 0 0 0 0 0 0 -3.7574 1.4306 0.0936 C 0 0 0 0 0 0 -4.8017 0.7845 0.2202 O 0 0 0 0 0 0 -3.7547 2.9173 0.0395 C 0 0 0 0 0 0 -4.8572 3.8306 0.0779 C 0 0 0 0 0 0 -4.4364 5.1346 -0.0103 C 0 0 0 0 0 0 -2.7016 5.2588 -0.1388 S 0 0 0 0 0 0 -2.5347 3.5264 -0.0678 C 0 0 0 0 0 0 -1.2985 2.9292 -0.1206 N 0 0 0 0 0 0 -1.3310 1.6259 -0.0826 C 0 0 0 0 0 0 -0.1559 0.8797 -0.0979 N 0 0 0 0 0 0 1.0791 1.5607 -0.0820 N 0 0 0 0 0 0 -5.3252 6.3336 -0.0081 C 0 0 0 0 0 0 -6.7881 5.9538 -0.2984 C 0 0 0 0 0 0 -7.2108 4.6950 0.4848 C 0 0 0 0 0 0 -6.3185 3.4745 0.1713 C 0 0 0 0 0 0 -1.7433 -6.5636 1.4766 H 0 0 0 0 0 0 0.2028 -5.0880 1.9499 H 0 0 0 0 0 0 -0.0706 -2.6246 1.9444 H 0 0 0 0 0 0 -4.2591 -3.1013 0.9864 H 0 0 0 0 0 0 -3.9728 -5.5673 0.9970 H 0 0 0 0 0 0 -1.5374 -0.7167 1.9863 H 0 0 0 0 0 0 -3.2679 -0.9312 2.0011 H 0 0 0 0 0 0 -3.3329 -1.0614 -0.4771 H 0 0 0 0 0 0 -1.6361 -1.0170 -0.6042 H 0 0 0 0 0 0 -0.1387 -0.1289 -0.0723 H 0 0 0 0 0 0 1.3745 1.7308 -1.0423 H 0 0 0 0 0 0 0.9137 2.4798 0.3332 H 0 0 0 0 0 0 -5.2607 6.8154 0.9680 H 0 0 0 0 0 0 -4.9752 7.0650 -0.7374 H 0 0 0 0 0 0 -7.4474 6.7928 -0.0740 H 0 0 0 0 0 0 -6.8981 5.7511 -1.3646 H 0 0 0 0 0 0 -7.1370 4.9171 1.5503 H 0 0 0 0 0 0 -8.2568 4.4526 0.2956 H 0 0 0 0 0 0 -6.6368 3.0333 -0.7737 H 0 0 0 0 0 0 -6.4818 2.7079 0.9295 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00503364 > 17.0853 > 9.14982e-05 > 1 > ZINC00503364-91 $$$$ ZINC00505204 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.5816 1.9502 3.2640 C 0 0 0 0 0 0 0.0516 2.3639 1.9030 C 0 0 0 0 0 0 -1.2012 1.8859 1.4673 C 0 0 0 0 0 0 -1.7210 2.2512 0.2108 C 0 0 0 0 0 0 -0.9627 3.1130 -0.6188 C 0 0 0 0 0 0 0.2923 3.5979 -0.1940 C 0 0 0 0 0 0 0.8020 3.2233 1.0697 C 0 0 0 0 0 0 2.3413 3.8155 1.5955 Cl 0 0 0 0 0 0 1.0864 4.5208 -1.1014 C 0 0 0 0 0 0 -2.9519 1.7336 -0.1262 O 0 0 0 0 0 0 -3.5111 2.0913 -1.3908 C 0 0 0 0 0 0 -4.8746 1.4175 -1.5640 C 0 0 0 0 0 0 -5.4878 1.5635 -2.6196 O 0 0 0 0 0 0 -5.3031 0.6872 -0.5204 N 0 0 0 0 0 0 -6.4987 -0.0620 -0.3551 C 0 0 0 0 0 0 -7.6476 0.1020 -1.1654 C 0 0 0 0 0 0 -8.8022 -0.6701 -0.9291 C 0 0 0 0 0 0 -8.8279 -1.6206 0.1164 C 0 0 0 0 0 0 -7.6918 -1.7630 0.9397 C 0 0 0 0 0 0 -6.5368 -0.9917 0.7052 C 0 0 0 0 0 0 -10.0532 -2.4429 0.3885 C 0 0 0 0 0 0 -10.3463 -2.8244 1.5150 O 0 0 0 0 0 0 -10.7647 -2.7999 -0.6726 N 0 0 0 0 0 0 1.5320 1.4264 3.1570 H 0 0 0 0 0 0 0.7423 2.8279 3.8906 H 0 0 0 0 0 0 -0.1124 1.2881 3.7819 H 0 0 0 0 0 0 -1.7771 1.2289 2.1022 H 0 0 0 0 0 0 -1.3257 3.4162 -1.5886 H 0 0 0 0 0 0 2.0526 4.0759 -1.3416 H 0 0 0 0 0 0 0.5632 4.7161 -2.0375 H 0 0 0 0 0 0 1.2628 5.4770 -0.6078 H 0 0 0 0 0 0 -3.6483 3.1713 -1.4609 H 0 0 0 0 0 0 -2.8602 1.7693 -2.2051 H 0 0 0 0 0 0 -4.6320 0.6477 0.2335 H 0 0 0 0 0 0 -7.6729 0.8244 -1.9673 H 0 0 0 0 0 0 -9.6710 -0.5107 -1.5502 H 0 0 0 0 0 0 -7.7086 -2.4710 1.7568 H 0 0 0 0 0 0 -5.6799 -1.1260 1.3492 H 0 0 0 0 0 0 -10.4597 -2.5277 -1.5915 H 0 0 0 0 0 0 -11.5746 -3.3785 -0.5240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00505204 > -19.14 > 7.99784e-05 > 1 > ZINC00505204-92 $$$$ ZINC00529936 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.3792 2.0178 -0.4711 C 0 0 0 0 0 0 -1.3055 3.4204 -0.3877 C 0 0 0 0 0 0 -0.0517 4.0510 -0.2825 C 0 0 0 0 0 0 1.1243 3.2724 -0.2615 C 0 0 0 0 0 0 1.0624 1.8633 -0.3447 C 0 0 0 0 0 0 -0.2045 1.2409 -0.4501 C 0 0 0 0 0 0 2.2271 1.1771 -0.3190 N 0 0 0 0 0 0 2.4383 -0.2014 -0.3854 C 0 0 0 0 0 0 3.6239 -0.8663 -0.3574 C 0 0 0 0 0 0 4.9134 -0.1831 -0.2473 C 0 0 0 0 0 0 5.0603 1.0388 -0.1700 O 0 0 0 0 0 0 5.9961 -0.9575 -0.2312 N 0 0 0 0 0 0 6.0725 -2.3035 -0.3032 C 0 0 0 0 0 0 7.6308 -2.9085 -0.2511 S 0 0 0 0 0 0 4.8675 -2.9797 -0.4082 N 0 0 0 0 0 0 3.6488 -2.3388 -0.4393 C 0 0 0 0 0 0 2.5909 -2.9683 -0.5335 O 0 0 0 0 0 0 4.8681 -4.4848 -0.4933 C 0 0 0 0 0 0 4.3416 -5.0415 -1.8419 C 0 0 0 0 0 0 4.5130 -6.5686 -1.9064 C 0 0 0 0 0 0 3.8388 -7.2572 -0.7072 C 0 0 0 0 0 0 4.3726 -6.7121 0.6287 C 0 0 0 0 0 0 4.1999 -5.1864 0.7179 C 0 0 0 0 0 0 0.0185 5.3884 -0.2029 N 0 0 0 0 0 0 -2.3414 1.5343 -0.5518 H 0 0 0 0 0 0 -2.2164 4.0011 -0.4052 H 0 0 0 0 0 0 2.0843 3.7603 -0.1807 H 0 0 0 0 0 0 -0.3088 0.1699 -0.5165 H 0 0 0 0 0 0 3.0624 1.7511 -0.2403 H 0 0 0 0 0 0 1.5264 -0.7724 -0.4682 H 0 0 0 0 0 0 6.8774 -0.4739 -0.1550 H 0 0 0 0 0 0 5.8762 -4.8856 -0.4602 H 0 0 0 0 0 0 3.2873 -4.8114 -1.9923 H 0 0 0 0 0 0 4.8790 -4.5822 -2.6724 H 0 0 0 0 0 0 5.5744 -6.8204 -1.9241 H 0 0 0 0 0 0 4.0925 -6.9495 -2.8378 H 0 0 0 0 0 0 4.0001 -8.3346 -0.7593 H 0 0 0 0 0 0 2.7595 -7.1052 -0.7584 H 0 0 0 0 0 0 5.4272 -6.9709 0.7347 H 0 0 0 0 0 0 3.8546 -7.1927 1.4593 H 0 0 0 0 0 0 4.6398 -4.8268 1.6489 H 0 0 0 0 0 0 3.1341 -4.9682 0.7763 H 0 0 0 0 0 0 0.9008 5.8738 -0.1266 H 0 0 0 0 0 0 -0.8104 5.9652 -0.2162 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 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 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00529936 > 35.8051 > 9.86087e-05 > 1 > ZINC00529936-93 $$$$ ZINC00539474 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.8162 -0.4594 2.7310 C 0 0 0 0 0 0 -4.1566 0.5054 3.6987 C 0 0 0 0 0 0 -3.4249 1.7048 3.7776 C 0 0 0 0 0 0 -2.3599 1.9239 2.8869 C 0 0 0 0 0 0 -1.9902 0.9657 1.8975 C 0 0 0 0 0 0 -2.7455 -0.2297 1.8419 C 0 0 0 0 0 0 -0.8747 1.4944 1.1578 C 0 0 0 0 0 0 -0.5986 2.7274 1.6926 C 0 0 0 0 0 0 -1.4861 2.9786 2.7260 N 0 0 0 0 0 0 -1.4813 3.8285 3.2707 H 0 0 0 0 0 0 -0.1542 0.8485 0.0131 C 0 0 0 0 0 0 -0.6125 1.3896 -1.2992 C 0 0 0 0 0 0 0.1435 2.1988 -2.0497 N 0 0 0 0 0 0 -0.5003 2.5892 -3.2155 N 0 0 0 0 0 0 -1.7275 2.0630 -3.3108 C 0 0 0 0 0 0 -2.1983 1.0293 -1.9720 S 0 0 0 0 0 0 -2.6177 2.2988 -4.3867 N 0 0 0 0 0 0 -2.4284 3.0139 -5.5070 C 0 0 0 0 0 0 -1.3898 3.5985 -5.8039 O 0 0 0 0 0 0 -3.6249 3.0749 -6.4693 C 0 0 0 0 0 0 -3.2646 2.4535 -7.8360 C 0 0 0 0 0 0 -4.4458 2.5285 -8.8190 C 0 0 0 0 0 0 -4.9322 3.9762 -8.9923 C 0 0 0 0 0 0 -5.2883 4.6109 -7.6385 C 0 0 0 0 0 0 -4.1047 4.5300 -6.6588 C 0 0 0 0 0 0 -4.3787 -1.3811 2.6716 H 0 0 0 0 0 0 -4.9776 0.3244 4.3787 H 0 0 0 0 0 0 -3.6819 2.4480 4.5168 H 0 0 0 0 0 0 -2.4962 -0.9784 1.1062 H 0 0 0 0 0 0 0.1590 3.4471 1.4085 H 0 0 0 0 0 0 -0.3107 -0.2299 0.0155 H 0 0 0 0 0 0 0.9219 1.0012 0.1035 H 0 0 0 0 0 0 -3.5205 1.8676 -4.2928 H 0 0 0 0 0 0 -4.4486 2.5004 -6.0434 H 0 0 0 0 0 0 -2.4048 2.9732 -8.2638 H 0 0 0 0 0 0 -2.9569 1.4148 -7.7080 H 0 0 0 0 0 0 -5.2658 1.9059 -8.4587 H 0 0 0 0 0 0 -4.1502 2.1188 -9.7857 H 0 0 0 0 0 0 -5.7969 4.0029 -9.6565 H 0 0 0 0 0 0 -4.1536 4.5665 -9.4780 H 0 0 0 0 0 0 -6.1555 4.1050 -7.2121 H 0 0 0 0 0 0 -5.5796 5.6521 -7.7827 H 0 0 0 0 0 0 -4.3914 4.9600 -5.6981 H 0 0 0 0 0 0 -3.2834 5.1449 -7.0324 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 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 25 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00539474 > 4.88397 > 6.52011e-05 > 1 > ZINC00539474-94 $$$$ ZINC00542446 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.2123 10.7186 -3.2535 C 0 0 0 0 0 0 3.1554 10.9427 -1.8222 N 0 0 0 0 0 0 3.0053 12.1688 -1.1861 C 0 0 0 0 0 0 3.0038 11.9120 0.1630 C 0 0 0 0 0 0 3.1508 10.5446 0.3680 N 0 0 0 0 0 0 3.2369 10.0169 -0.8491 C 0 0 0 0 0 0 3.4331 8.3059 -1.1960 S 0 0 0 0 0 0 3.5494 7.7034 0.5143 C 0 0 0 0 0 0 3.7520 6.2057 0.5081 C 0 0 0 0 0 0 5.0126 5.7820 0.5194 N 0 0 0 0 0 0 5.0853 4.4717 0.4563 C 0 0 0 0 0 0 4.1102 3.5904 0.4121 N 0 0 0 0 0 0 2.9206 4.1739 0.4118 C 0 0 0 0 0 0 2.6491 5.4627 0.4592 N 0 0 0 0 0 0 1.7950 3.3857 0.3555 N 0 0 0 0 0 0 1.5561 2.0705 0.1830 C 0 0 0 0 0 0 2.3576 1.0750 0.7818 C 0 0 0 0 0 0 2.0586 -0.2876 0.5942 C 0 0 0 0 0 0 0.9555 -0.6848 -0.1854 C 0 0 0 0 0 0 0.1459 0.3150 -0.7781 C 0 0 0 0 0 0 0.4442 1.6786 -0.5904 C 0 0 0 0 0 0 0.7381 -2.0387 -0.3154 O 0 0 0 0 0 0 -0.3579 -2.4681 -1.1094 C 0 0 0 0 0 0 6.3437 3.9612 0.4547 N 0 0 0 0 0 0 2.3982 10.0581 -3.5541 H 0 0 0 0 0 0 3.1205 11.6628 -3.7901 H 0 0 0 0 0 0 4.1630 10.2524 -3.5143 H 0 0 0 0 0 0 2.9141 13.1000 -1.7256 H 0 0 0 0 0 0 2.9093 12.5972 0.9936 H 0 0 0 0 0 0 2.6388 7.9533 1.0598 H 0 0 0 0 0 0 4.3812 8.1910 1.0241 H 0 0 0 0 0 0 0.9831 3.9701 0.2547 H 0 0 0 0 0 0 3.2078 1.3455 1.3903 H 0 0 0 0 0 0 2.6835 -1.0380 1.0548 H 0 0 0 0 0 0 -0.7113 0.0632 -1.3823 H 0 0 0 0 0 0 -0.1889 2.4200 -1.0551 H 0 0 0 0 0 0 -0.2580 -2.1316 -2.1422 H 0 0 0 0 0 0 -0.3893 -3.5575 -1.1197 H 0 0 0 0 0 0 -1.3067 -2.1150 -0.7032 H 0 0 0 0 0 0 6.4377 2.9743 0.6248 H 0 0 0 0 0 0 7.0918 4.5823 0.7108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00542446 > -225.505 > 7.57694e-05 > 1 > ZINC00542446-95 $$$$ ZINC00546324 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 5.7382 6.0954 1.3326 C 0 0 0 0 0 0 5.6314 4.6105 1.6969 C 0 0 0 0 0 0 4.9350 3.8055 0.6126 C 0 0 0 0 0 0 3.5362 3.6422 0.6726 C 0 0 0 0 0 0 2.8266 2.8887 -0.2896 C 0 0 0 0 0 0 3.5738 2.3340 -1.3641 C 0 0 0 0 0 0 4.9718 2.4936 -1.4316 C 0 0 0 0 0 0 5.6719 3.2275 -0.4440 C 0 0 0 0 0 0 7.0376 3.4237 -0.4580 O 0 0 0 0 0 0 7.7900 2.8435 -1.5134 C 0 0 0 0 0 0 2.9616 1.6497 -2.3773 O 0 0 0 0 0 0 1.3540 2.7134 -0.1549 C 0 0 0 0 0 0 0.6741 2.4278 1.0559 C 0 0 0 0 0 0 -0.7252 2.3523 0.9662 C 0 0 0 0 0 0 -1.3918 2.5403 -0.1865 N 0 0 0 0 0 0 -0.6500 2.7711 -1.2441 C 0 0 0 0 0 0 0.6608 2.8666 -1.3106 N 0 0 0 0 0 0 -1.3135 2.9340 -2.4121 N 0 0 0 0 0 0 1.3341 2.1835 2.3377 C 0 0 0 0 0 0 1.1370 2.8280 3.5378 C 0 0 0 0 0 0 2.1597 2.2078 4.8080 S 0 0 0 0 0 0 2.8142 1.0631 3.6548 C 0 0 0 0 0 0 2.2896 1.1669 2.4337 N 0 0 0 0 0 0 6.2389 6.6557 2.1222 H 0 0 0 0 0 0 6.3106 6.2299 0.4141 H 0 0 0 0 0 0 4.7529 6.5365 1.1809 H 0 0 0 0 0 0 5.0853 4.4973 2.6341 H 0 0 0 0 0 0 6.6245 4.1986 1.8805 H 0 0 0 0 0 0 2.9933 4.0986 1.4859 H 0 0 0 0 0 0 5.4845 2.0449 -2.2679 H 0 0 0 0 0 0 7.6954 1.7568 -1.5203 H 0 0 0 0 0 0 7.4871 3.2400 -2.4835 H 0 0 0 0 0 0 8.8446 3.0811 -1.3757 H 0 0 0 0 0 0 2.0258 1.8417 -2.3631 H 0 0 0 0 0 0 -1.3260 2.1366 1.8377 H 0 0 0 0 0 0 -0.8088 3.3627 -3.1694 H 0 0 0 0 0 0 -2.3064 3.0844 -2.3477 H 0 0 0 0 0 0 0.4624 3.6423 3.7581 H 0 0 0 0 0 0 3.5713 0.3233 3.8722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 M END > ZINC00546324 > -89.2548 > 4.39055e-05 > 1 > ZINC00546324-96 $$$$ ZINC00552477 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.2395 0.8551 0.5308 C 0 0 0 0 0 0 -0.3794 1.5216 1.6215 O 0 0 0 0 0 0 -0.5923 2.8784 1.5201 C 0 0 0 0 0 0 -0.2517 3.6584 0.3888 C 0 0 0 0 0 0 -0.5032 5.0443 0.3719 C 0 0 0 0 0 0 -1.1017 5.6831 1.4848 C 0 0 0 0 0 0 -1.4438 4.9000 2.6094 C 0 0 0 0 0 0 -1.1891 3.5136 2.6248 C 0 0 0 0 0 0 -2.0393 5.5095 3.7341 N 0 0 0 0 0 0 -1.4703 5.7672 4.9258 C 0 0 0 0 0 0 -2.3721 6.3058 5.7621 N 0 0 0 0 0 0 -3.5632 6.4099 5.0555 N 0 0 0 0 0 0 -3.3097 5.9214 3.8398 C 0 0 0 0 0 0 -4.5412 5.7958 2.5175 S 0 0 0 0 0 0 -0.0862 5.4856 5.3192 C 0 0 0 0 0 0 0.9739 5.8363 4.4530 C 0 0 0 0 0 0 2.3080 5.5441 4.7948 C 0 0 0 0 0 0 2.5976 4.9009 6.0109 C 0 0 0 0 0 0 1.5504 4.5588 6.8894 C 0 0 0 0 0 0 0.2133 4.8544 6.5544 C 0 0 0 0 0 0 -0.7672 4.5178 7.4469 O 0 0 0 0 0 0 3.8938 4.6198 6.3287 O 0 0 0 0 0 0 -1.3602 7.0362 1.5491 O 0 0 0 0 0 0 -1.1132 7.8256 0.3953 C 0 0 0 0 0 0 0.3440 -0.2034 0.7689 H 0 0 0 0 0 0 1.2380 1.2492 0.3372 H 0 0 0 0 0 0 -0.3622 0.9307 -0.3759 H 0 0 0 0 0 0 0.2072 3.2167 -0.4825 H 0 0 0 0 0 0 -0.2210 5.5969 -0.5107 H 0 0 0 0 0 0 -1.4520 2.9250 3.4920 H 0 0 0 0 0 0 -5.5159 6.3730 3.2252 H 0 0 0 0 0 0 0.7676 6.3376 3.5193 H 0 0 0 0 0 0 3.1107 5.8141 4.1236 H 0 0 0 0 0 0 1.7590 4.0719 7.8305 H 0 0 0 0 0 0 -1.5892 4.9628 7.2643 H 0 0 0 0 0 0 3.9959 4.1984 7.1686 H 0 0 0 0 0 0 -1.4136 8.8544 0.5937 H 0 0 0 0 0 0 -0.0531 7.8360 0.1389 H 0 0 0 0 0 0 -1.6906 7.4734 -0.4606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00552477 > 27.992 > 6.16571e-05 > 1 > ZINC00552477-97 $$$$ ZINC00554738 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.9926 -5.4896 -0.1770 C 0 0 0 0 0 0 1.2979 -4.1999 0.2887 C 0 0 0 0 0 0 0.9233 -4.3041 1.7792 C 0 0 0 0 0 0 2.1643 -2.9633 -0.0422 C 0 0 1 0 0 0 2.4885 -3.0450 -1.0820 H 0 0 0 0 0 0 1.4342 -1.6067 0.1200 C 0 0 0 0 0 0 2.4097 -0.4648 0.1262 C 0 0 0 0 0 0 3.7558 -0.7059 0.2582 C 0 0 0 0 0 0 4.7494 0.7210 0.2568 S 0 0 0 0 0 0 3.3295 1.7388 0.0870 C 0 0 0 0 0 0 2.1363 0.9615 0.0368 C 0 0 0 0 0 0 0.9624 1.7383 -0.0859 C 0 0 0 0 0 0 1.0366 3.0800 -0.1568 N 0 0 0 0 0 0 2.2220 3.6926 -0.1039 C 0 0 0 0 0 0 3.4097 3.0941 0.0185 N 0 0 0 0 0 0 2.2186 5.1774 -0.1876 C 0 0 0 0 0 0 1.0027 5.8976 -0.3042 C 0 0 0 0 0 0 0.9980 7.3045 -0.3837 C 0 0 0 0 0 0 2.2106 8.0166 -0.3478 C 0 0 0 0 0 0 3.4272 7.3198 -0.2322 C 0 0 0 0 0 0 3.4304 5.9128 -0.1528 C 0 0 0 0 0 0 -0.2655 1.1923 -0.1368 N 0 0 0 0 0 0 -1.4789 1.8864 -0.3170 N 0 0 0 0 0 0 4.3559 -2.0741 0.3676 C 0 0 0 0 0 0 3.3301 -2.9787 0.7833 O 0 0 0 0 0 0 2.9354 -5.6410 0.3504 H 0 0 0 0 0 0 1.3672 -6.3644 0.0027 H 0 0 0 0 0 0 2.2126 -5.4584 -1.2444 H 0 0 0 0 0 0 0.3709 -4.1155 -0.2803 H 0 0 0 0 0 0 0.3366 -5.2023 1.9731 H 0 0 0 0 0 0 1.8130 -4.3522 2.4083 H 0 0 0 0 0 0 0.3265 -3.4576 2.1150 H 0 0 0 0 0 0 0.7025 -1.4955 -0.6806 H 0 0 0 0 0 0 0.8765 -1.5890 1.0551 H 0 0 0 0 0 0 0.0591 5.3726 -0.3332 H 0 0 0 0 0 0 0.0614 7.8359 -0.4722 H 0 0 0 0 0 0 2.2076 9.0955 -0.4087 H 0 0 0 0 0 0 4.3607 7.8631 -0.2042 H 0 0 0 0 0 0 4.3774 5.4006 -0.0646 H 0 0 0 0 0 0 -0.3007 0.1850 -0.0806 H 0 0 0 0 0 0 -1.8359 2.1701 0.5942 H 0 0 0 0 0 0 -1.2684 2.7443 -0.8288 H 0 0 0 0 0 0 4.7727 -2.3882 -0.5901 H 0 0 0 0 0 0 5.1643 -2.0853 1.0990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00554738 > 4_R_25_2_6_5 > -15.2287 > 4.093e-05 > 1 > 4_R_25_2_6_5 > 4_R_25_2_6_5 > ZINC00554738-98 $$$$ ZINC00557513 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.2296 3.6218 3.2945 C 0 0 0 0 0 0 -2.2760 3.9307 1.7940 C 0 0 0 0 0 0 -1.1083 3.3081 1.0469 C 0 0 0 0 0 0 0.0766 4.0535 0.8858 C 0 0 0 0 0 0 1.1902 3.5306 0.1942 C 0 0 0 0 0 0 1.1019 2.2116 -0.3194 C 0 0 0 0 0 0 -0.0801 1.4627 -0.1574 C 0 0 0 0 0 0 -1.1992 1.9983 0.5259 C 0 0 0 0 0 0 -2.3799 1.3113 0.7196 O 0 0 0 0 0 0 -2.4748 -0.0181 0.2295 C 0 0 0 0 0 0 2.1387 1.6227 -0.9909 O 0 0 0 0 0 0 2.3930 4.3527 0.0382 C 0 0 0 0 0 0 2.6028 5.7002 -0.1073 C 0 0 0 0 0 0 4.0148 5.8145 -0.1867 C 0 0 0 0 0 0 4.6300 4.6557 -0.1110 N 0 0 0 0 0 0 3.6017 3.7143 0.0365 O 0 0 0 0 0 0 4.6784 6.9580 -0.3512 N 0 0 0 0 0 0 1.6055 6.7836 -0.1871 C 0 0 0 0 0 0 0.5159 6.6976 -1.0805 C 0 0 0 0 0 0 -0.4464 7.7231 -1.1513 C 0 0 0 0 0 0 -0.3359 8.8669 -0.3243 C 0 0 0 0 0 0 0.7525 8.9544 0.5639 C 0 0 0 0 0 0 1.7120 7.9268 0.6330 C 0 0 0 0 0 0 -1.2285 9.9158 -0.3243 O 0 0 0 0 0 0 -2.3396 9.8493 -1.2061 C 0 0 0 0 0 0 -1.3134 4.0014 3.7473 H 0 0 0 0 0 0 -3.0733 4.0776 3.8127 H 0 0 0 0 0 0 -2.2708 2.5466 3.4720 H 0 0 0 0 0 0 -2.2674 5.0103 1.6389 H 0 0 0 0 0 0 -3.2161 3.5768 1.3689 H 0 0 0 0 0 0 0.1296 5.0482 1.3036 H 0 0 0 0 0 0 -0.0994 0.4664 -0.5708 H 0 0 0 0 0 0 -3.4578 -0.4212 0.4726 H 0 0 0 0 0 0 -2.3641 -0.0521 -0.8551 H 0 0 0 0 0 0 -1.7295 -0.6675 0.6908 H 0 0 0 0 0 0 2.9590 2.0949 -0.9189 H 0 0 0 0 0 0 4.1729 7.7805 -0.6425 H 0 0 0 0 0 0 5.6567 6.9107 -0.5896 H 0 0 0 0 0 0 0.4089 5.8341 -1.7215 H 0 0 0 0 0 0 -1.2606 7.6063 -1.8495 H 0 0 0 0 0 0 0.8486 9.8204 1.2023 H 0 0 0 0 0 0 2.5318 8.0179 1.3316 H 0 0 0 0 0 0 -2.0196 9.8064 -2.2480 H 0 0 0 0 0 0 -2.9726 8.9887 -0.9857 H 0 0 0 0 0 0 -2.9485 10.7453 -1.0855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00557513 > 5.72673 > 5.10701e-05 > 1 > ZINC00557513-99 $$$$ ZINC00557867 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.8406 1.0769 0.0965 C 0 0 0 0 0 0 -2.9769 2.0987 -0.5545 C 0 0 0 0 0 0 -1.9469 2.6822 0.0597 N 0 0 0 0 0 0 -1.2607 3.5964 -0.7488 C 0 0 0 0 0 0 -1.8305 3.7119 -1.9944 C 0 0 0 0 0 0 -3.2042 2.6605 -2.2019 S 0 0 0 0 0 0 -0.0988 4.3043 -0.2112 C 0 0 0 0 0 0 -0.0335 5.7052 -0.2330 C 0 0 0 0 0 0 1.0085 6.3929 0.2703 N 0 0 0 0 0 0 1.9665 5.6668 0.8030 C 0 0 0 0 0 0 2.0460 4.3573 0.8836 N 0 0 0 0 0 0 1.0199 3.6514 0.3540 C 0 0 0 0 0 0 1.1592 2.1835 0.4532 C 0 0 0 0 0 0 1.2309 1.5936 1.7307 C 0 0 0 0 0 0 1.3405 0.2000 1.8880 C 0 0 0 0 0 0 1.3760 -0.6546 0.7589 C 0 0 0 0 0 0 1.2926 -0.0698 -0.5344 C 0 0 0 0 0 0 1.2115 1.3307 -0.6768 C 0 0 0 0 0 0 1.1879 1.8124 -1.9559 O 0 0 0 0 0 0 1.3179 -0.7887 -1.7124 O 0 0 0 0 0 0 0.5415 -1.9779 -1.7615 C 0 0 0 0 0 0 1.5121 -2.0246 0.8631 O 0 0 0 0 0 0 1.6566 -2.6016 2.1528 C 0 0 0 0 0 0 3.0075 6.3552 1.3280 N 0 0 0 0 0 0 -4.3482 1.5135 0.9564 H 0 0 0 0 0 0 -4.5886 0.7093 -0.6055 H 0 0 0 0 0 0 -3.2321 0.2382 0.4344 H 0 0 0 0 0 0 -1.5094 4.3314 -2.8181 H 0 0 0 0 0 0 -0.8371 6.2910 -0.6548 H 0 0 0 0 0 0 1.2013 2.2331 2.6009 H 0 0 0 0 0 0 1.3988 -0.1840 2.8943 H 0 0 0 0 0 0 1.2435 1.0697 -2.5433 H 0 0 0 0 0 0 0.2216 -2.1550 -2.7881 H 0 0 0 0 0 0 1.1293 -2.8420 -1.4515 H 0 0 0 0 0 0 -0.3560 -1.9145 -1.1436 H 0 0 0 0 0 0 1.7727 -3.6806 2.0517 H 0 0 0 0 0 0 2.5431 -2.2226 2.6633 H 0 0 0 0 0 0 0.7761 -2.4225 2.7713 H 0 0 0 0 0 0 3.8483 5.8268 1.4868 H 0 0 0 0 0 0 3.0892 7.3162 1.0440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00557867 > -92.1456 > 8.28026e-05 > 1 > ZINC00557867-100 $$$$ ZINC00580098 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.0140 -6.6031 3.9889 C 0 0 0 0 0 0 -0.6381 -6.9325 3.8743 O 0 0 0 0 0 0 0.1607 -6.1284 3.0852 C 0 0 0 0 0 0 -0.3169 -5.0260 2.3358 C 0 0 0 0 0 0 0.5669 -4.2580 1.5540 C 0 0 0 0 0 0 1.9417 -4.5695 1.5023 C 0 0 0 0 0 0 2.4173 -5.6733 2.2408 C 0 0 0 0 0 0 1.5363 -6.4410 3.0268 C 0 0 0 0 0 0 1.9980 -7.4786 3.7370 N 0 0 0 0 0 0 2.8584 -3.7436 0.7230 C 0 0 0 0 0 0 3.0364 -2.3723 0.7338 C 0 0 0 0 0 0 3.9903 -1.9582 -0.2078 N 0 0 0 0 0 0 4.5249 -2.9685 -0.8820 C 0 0 0 0 0 0 3.9015 -4.5402 -0.4297 S 0 0 0 0 0 0 5.4876 -2.8092 -1.8547 N 0 0 0 0 0 0 2.3853 -1.3581 1.5738 C 0 0 0 0 0 0 2.0499 -1.6465 2.9127 C 0 0 0 0 0 0 1.3887 -0.6919 3.7200 C 0 0 0 0 0 0 1.0888 0.5747 3.1714 C 0 0 0 0 0 0 1.4352 0.8934 1.8385 C 0 0 0 0 0 0 2.0799 -0.0865 1.0457 C 0 0 0 0 0 0 1.1075 2.1539 1.3821 O 0 0 0 0 0 0 1.5458 2.5367 0.0873 C 0 0 0 0 0 0 0.4656 1.5125 3.9526 O 0 0 0 0 0 0 -0.9439 1.5053 3.8104 C 0 0 0 0 0 0 1.0066 -0.9275 5.0252 O 0 0 0 0 0 0 1.2156 -2.2245 5.5657 C 0 0 0 0 0 0 -2.4982 -7.3106 4.6620 H 0 0 0 0 0 0 -2.1518 -5.6046 4.4062 H 0 0 0 0 0 0 -2.5205 -6.6665 3.0250 H 0 0 0 0 0 0 -1.3585 -4.7461 2.3442 H 0 0 0 0 0 0 0.1830 -3.4160 0.9955 H 0 0 0 0 0 0 3.4696 -5.9160 2.2182 H 0 0 0 0 0 0 2.8279 -7.9603 3.4284 H 0 0 0 0 0 0 1.2822 -8.0680 4.1424 H 0 0 0 0 0 0 5.9411 -1.9123 -1.9406 H 0 0 0 0 0 0 6.0033 -3.6094 -2.1876 H 0 0 0 0 0 0 2.3087 -2.6167 3.3058 H 0 0 0 0 0 0 2.3492 0.1134 0.0201 H 0 0 0 0 0 0 2.6312 2.4728 -0.0026 H 0 0 0 0 0 0 1.0811 1.9255 -0.6873 H 0 0 0 0 0 0 1.2610 3.5726 -0.0962 H 0 0 0 0 0 0 -1.3628 0.5371 4.0883 H 0 0 0 0 0 0 -1.3803 2.2602 4.4639 H 0 0 0 0 0 0 -1.2416 1.7347 2.7864 H 0 0 0 0 0 0 0.6993 -2.9900 4.9841 H 0 0 0 0 0 0 2.2777 -2.4668 5.6202 H 0 0 0 0 0 0 0.8188 -2.2591 6.5801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00580098 > 6.13619 > 9.21261e-05 > 1 > ZINC00580098-101 $$$$ ZINC00589466 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.0202 5.3092 -1.3962 C 0 0 0 0 0 0 1.5370 4.7715 -0.0508 C 0 0 0 0 0 0 2.1531 3.3792 -0.1703 C 0 0 0 0 0 0 1.3709 2.1763 -0.0751 C 0 0 0 0 0 0 2.1040 0.9366 -0.1192 C 0 0 0 0 0 0 3.4926 0.9299 -0.2741 C 0 0 0 0 0 0 4.1986 2.0558 -0.3888 N 0 0 0 0 0 0 3.5720 3.2527 -0.3385 C 0 0 0 0 0 0 4.4991 4.4243 -0.5038 C 0 0 0 0 0 0 4.2627 5.4157 -1.1993 O 0 0 0 0 0 0 5.6368 4.2763 0.2201 O 0 0 0 0 0 0 6.6494 5.2706 0.2021 C 0 0 0 0 0 0 7.2795 5.3200 1.5992 C 0 0 0 0 0 0 7.6820 4.9289 -0.8819 C 0 0 0 0 0 0 1.2079 -0.1375 0.0173 N 0 0 0 0 0 0 1.4202 -1.1246 0.0282 H 0 0 0 0 0 0 -0.0188 0.4786 0.1235 C 0 0 0 0 0 0 -0.0043 1.8693 0.0674 C 0 0 0 0 0 0 -1.2214 2.6190 0.1424 C 0 0 0 0 0 0 -2.4428 1.9549 0.2936 C 0 0 0 0 0 0 -2.4538 0.5519 0.3666 C 0 0 0 0 0 0 -1.2573 -0.1744 0.2786 C 0 0 0 0 0 0 -3.8419 2.9834 0.3691 S 0 0 0 0 0 0 -2.6589 4.2987 0.1749 C 0 0 0 0 0 0 -1.3592 3.9684 0.0692 N 0 0 0 0 0 0 -3.0748 5.6122 0.1327 N 0 0 0 0 0 0 0.2997 4.6318 -1.8529 H 0 0 0 0 0 0 0.5338 6.2753 -1.2649 H 0 0 0 0 0 0 1.8300 5.4418 -2.1125 H 0 0 0 0 0 0 0.7848 4.7692 0.7302 H 0 0 0 0 0 0 2.2506 5.4853 0.3568 H 0 0 0 0 0 0 4.0446 0.0024 -0.3105 H 0 0 0 0 0 0 6.2197 6.2517 -0.0072 H 0 0 0 0 0 0 6.5329 5.5682 2.3541 H 0 0 0 0 0 0 7.7187 4.3592 1.8695 H 0 0 0 0 0 0 8.0646 6.0745 1.6499 H 0 0 0 0 0 0 7.2209 4.9132 -1.8699 H 0 0 0 0 0 0 8.4848 5.6658 -0.9058 H 0 0 0 0 0 0 8.1288 3.9495 -0.7082 H 0 0 0 0 0 0 -3.3917 0.0291 0.4838 H 0 0 0 0 0 0 -1.2933 -1.2530 0.3291 H 0 0 0 0 0 0 -4.0495 5.8227 -0.0154 H 0 0 0 0 0 0 -2.4117 6.3086 -0.1715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00589466 > 41.2401 > 9.47178e-05 > 1 > ZINC00589466-102 $$$$ ZINC00590361 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.8741 2.3967 -1.5284 C 0 0 0 0 0 0 4.2139 1.2463 -1.3286 C 0 0 0 0 0 0 3.6706 0.7982 0.0138 C 0 0 0 0 0 0 2.2199 0.7246 0.0245 N 0 0 0 0 0 0 1.3443 1.7921 0.1191 C 0 0 0 0 0 0 0.0485 1.2138 0.1153 C 0 0 0 0 0 0 -1.0226 2.1321 0.2012 C 0 0 0 0 0 0 -0.7487 3.4499 0.2812 N 0 0 0 0 0 0 0.5253 3.8613 0.2790 C 0 0 0 0 0 0 1.6352 3.1215 0.2055 N 0 0 0 0 0 0 0.7276 5.2801 0.3667 C 0 0 0 0 0 0 0.9106 6.4848 0.4396 C 0 0 0 0 0 0 1.1555 7.9348 0.5255 C 0 0 0 0 0 0 0.3912 8.6178 1.6718 C 0 0 0 0 0 0 -0.0115 9.7251 0.6921 C 0 0 0 0 0 0 0.3033 8.7584 -0.4543 C 0 0 0 0 0 0 2.5406 8.1926 0.4853 O 0 0 0 0 0 0 -2.3035 1.7504 0.2081 N 0 0 0 0 0 0 0.1269 -0.1671 0.0299 N 0 0 0 0 0 0 1.4135 -0.3994 -0.0232 C 0 0 0 0 0 0 1.8089 -1.8010 -0.1200 C 0 0 0 0 0 0 1.2937 -2.7519 0.7890 C 0 0 0 0 0 0 1.6828 -4.1034 0.7005 C 0 0 0 0 0 0 2.5884 -4.5093 -0.2992 C 0 0 0 0 0 0 3.1010 -3.5659 -1.2093 C 0 0 0 0 0 0 2.7123 -2.2168 -1.1204 C 0 0 0 0 0 0 3.9690 -3.9559 -2.1713 F 0 0 0 0 0 0 5.2402 2.6672 -2.5081 H 0 0 0 0 0 0 5.0550 3.0878 -0.7175 H 0 0 0 0 0 0 4.0480 0.5861 -2.1672 H 0 0 0 0 0 0 3.9799 1.4962 0.7934 H 0 0 0 0 0 0 4.0918 -0.1719 0.2777 H 0 0 0 0 0 0 -0.4682 8.0511 2.0364 H 0 0 0 0 0 0 1.0175 8.9616 2.4959 H 0 0 0 0 0 0 0.6712 10.5761 0.7202 H 0 0 0 0 0 0 -1.0542 10.0371 0.7559 H 0 0 0 0 0 0 0.8616 9.2110 -1.2747 H 0 0 0 0 0 0 -0.5862 8.2399 -0.8185 H 0 0 0 0 0 0 2.9714 7.3539 0.4106 H 0 0 0 0 0 0 -2.5147 0.7652 0.1399 H 0 0 0 0 0 0 -3.0310 2.4448 0.2682 H 0 0 0 0 0 0 0.5972 -2.4399 1.5548 H 0 0 0 0 0 0 1.2864 -4.8278 1.3973 H 0 0 0 0 0 0 2.8907 -5.5436 -0.3737 H 0 0 0 0 0 0 3.1053 -1.5053 -1.8294 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 20 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 19 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 3 0 0 0 12 13 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC00590361 > -20.6221 > 0.000128325 > 1 > ZINC00590361-103 $$$$ ZINC00593300 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.9569 3.2768 -2.1119 C 0 0 0 0 0 0 -3.7631 3.1893 -0.5908 C 0 0 0 0 0 0 -3.8550 1.7420 -0.1325 C 0 0 0 0 0 0 -2.7769 0.9740 0.1072 C 0 0 0 0 0 0 -1.4612 1.6005 -0.1109 C 0 0 0 0 0 0 -0.2801 0.8290 -0.1371 C 0 0 0 0 0 0 0.9706 1.4414 -0.3451 C 0 0 0 0 0 0 1.0430 2.8365 -0.5291 C 0 0 0 0 0 0 -0.1310 3.6280 -0.5149 C 0 0 0 0 0 0 -1.3797 3.0001 -0.3124 C 0 0 0 0 0 0 -2.5077 3.7896 -0.2740 O 0 0 0 0 0 0 -0.1345 4.9962 -0.6932 O 0 0 0 0 0 0 1.0942 5.6402 -0.9933 C 0 0 0 0 0 0 2.2354 0.6029 -0.3731 C 0 0 0 0 0 0 3.0464 0.8259 -1.6401 C 0 0 0 0 0 0 2.5914 0.3242 -2.8725 C 0 0 0 0 0 0 3.2836 0.4906 -4.0135 N 0 0 0 0 0 0 4.4077 1.1685 -3.9109 C 0 0 0 0 0 0 4.9464 1.6904 -2.8223 N 0 0 0 0 0 0 4.2638 1.5216 -1.6851 C 0 0 0 0 0 0 4.8216 2.0683 -0.6023 N 0 0 0 0 0 0 5.1002 1.3416 -5.0649 N 0 0 0 0 0 0 -2.9686 -0.7074 0.6714 S 0 0 0 0 0 0 -4.7070 -0.9066 1.1536 C 0 0 0 0 0 0 -4.8090 4.0392 0.1424 C 0 0 0 0 0 0 -4.9290 2.8873 -2.4142 H 0 0 0 0 0 0 -3.8876 4.3089 -2.4565 H 0 0 0 0 0 0 -3.1916 2.7056 -2.6385 H 0 0 0 0 0 0 -4.8560 1.3650 -0.0086 H 0 0 0 0 0 0 -0.3314 -0.2403 0.0033 H 0 0 0 0 0 0 2.0132 3.2810 -0.6857 H 0 0 0 0 0 0 0.9134 6.7039 -1.1467 H 0 0 0 0 0 0 1.8059 5.5422 -0.1727 H 0 0 0 0 0 0 1.5387 5.2462 -1.9084 H 0 0 0 0 0 0 2.8227 0.8195 0.5189 H 0 0 0 0 0 0 1.9822 -0.4564 -0.3117 H 0 0 0 0 0 0 1.6637 -0.2246 -2.9429 H 0 0 0 0 0 0 4.3362 2.1298 0.2769 H 0 0 0 0 0 0 5.6502 2.6303 -0.7206 H 0 0 0 0 0 0 4.8368 0.7543 -5.8376 H 0 0 0 0 0 0 6.0607 1.6249 -4.9741 H 0 0 0 0 0 0 -5.3613 -0.8348 0.2849 H 0 0 0 0 0 0 -4.8539 -1.8873 1.6057 H 0 0 0 0 0 0 -4.9933 -0.1488 1.8831 H 0 0 0 0 0 0 -4.6531 4.0036 1.2211 H 0 0 0 0 0 0 -4.7463 5.0846 -0.1616 H 0 0 0 0 0 0 -5.8227 3.6941 -0.0615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00593300 > -145.755 > 8.22179e-05 > 1 > ZINC00593300-104 $$$$ ZINC00593300 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.4392 4.0514 -2.1488 C 0 0 0 0 0 0 -3.4228 3.3992 -0.7591 C 0 0 0 0 0 0 -3.3120 1.8882 -0.8948 C 0 0 0 0 0 0 -2.1730 1.2030 -0.6960 C 0 0 0 0 0 0 -0.9807 1.9887 -0.3415 C 0 0 0 0 0 0 0.2985 1.3956 -0.3119 C 0 0 0 0 0 0 1.4359 2.1599 0.0135 C 0 0 0 0 0 0 1.2929 3.5227 0.3413 C 0 0 0 0 0 0 0.0155 4.1321 0.3244 C 0 0 0 0 0 0 -1.1138 3.3642 -0.0355 C 0 0 0 0 0 0 -2.3441 3.9812 -0.0255 O 0 0 0 0 0 0 -0.1922 5.4626 0.6139 O 0 0 0 0 0 0 0.8121 6.1612 1.3351 C 0 0 0 0 0 0 2.8129 1.5225 -0.0278 C 0 0 0 0 0 0 3.1258 0.8325 -1.3550 C 0 0 0 0 0 0 3.6877 -0.4529 -1.3536 C 0 0 0 0 0 0 3.7792 -0.4843 -3.6396 C 0 0 0 0 0 0 3.2515 0.7283 -3.7358 N 0 3 0 0 0 0 2.9088 1.4087 -2.6217 C 0 0 0 0 0 0 2.3726 2.6279 -2.7819 N 0 0 0 0 0 0 4.1148 -1.1491 -4.7738 N 0 0 0 0 0 0 -2.1518 -0.5694 -0.8764 S 0 0 0 0 0 0 -3.8651 -1.1270 -0.6445 C 0 0 0 0 0 0 -4.6876 3.7616 0.0296 C 0 0 0 0 0 0 -4.2814 3.6982 -2.7446 H 0 0 0 0 0 0 -3.5208 5.1361 -2.0704 H 0 0 0 0 0 0 -2.5253 3.8301 -2.6995 H 0 0 0 0 0 0 -4.2251 1.3873 -1.1732 H 0 0 0 0 0 0 0.4082 0.3466 -0.5453 H 0 0 0 0 0 0 2.1693 4.0969 0.6034 H 0 0 0 0 0 0 0.4225 7.1320 1.6419 H 0 0 0 0 0 0 1.1057 5.6244 2.2384 H 0 0 0 0 0 0 1.6928 6.3416 0.7181 H 0 0 0 0 0 0 3.5836 2.2708 0.1654 H 0 0 0 0 0 0 2.8744 0.8051 0.7929 H 0 0 0 0 0 0 3.8956 -0.9812 -0.4344 H 0 0 0 0 0 0 1.9020 3.0439 -1.9860 H 0 0 0 0 0 0 2.0267 2.9431 -3.6747 H 0 0 0 0 0 0 4.5098 -2.0776 -4.6968 H 0 0 0 0 0 0 3.9695 -0.7744 -5.6978 H 0 0 0 0 0 0 -4.4911 -0.8308 -1.4861 H 0 0 0 0 0 0 -3.8944 -2.2143 -0.5726 H 0 0 0 0 0 0 -4.2836 -0.7140 0.2738 H 0 0 0 0 0 0 -4.6630 3.3270 1.0296 H 0 0 0 0 0 0 -4.7816 4.8417 0.1470 H 0 0 0 0 0 0 -5.5894 3.4035 -0.4675 H 0 0 0 0 0 0 4.0007 -1.0861 -2.4908 N 0 0 0 0 0 0 3.1200 1.1312 -4.6622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 36 1 0 0 0 16 47 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 47 2 0 0 0 18 48 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M CHG 1 18 1 M END > ZINC00593300 > -118.634 > 8.36166e-05 > 1 > ZINC00593300-105 $$$$ ZINC00593300 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.9563 3.1682 -2.2246 C 0 0 0 0 0 0 -3.7655 2.9665 -0.7144 C 0 0 0 0 0 0 -3.5157 1.4970 -0.4117 C 0 0 0 0 0 0 -2.2971 0.9861 -0.1653 C 0 0 0 0 0 0 -1.1639 1.9241 -0.2135 C 0 0 0 0 0 0 0.1677 1.4603 -0.1860 C 0 0 0 0 0 0 1.2429 2.3677 -0.2391 C 0 0 0 0 0 0 0.9898 3.7519 -0.3081 C 0 0 0 0 0 0 -0.3406 4.2363 -0.3314 C 0 0 0 0 0 0 -1.4113 3.3156 -0.2983 C 0 0 0 0 0 0 -2.6947 3.8143 -0.2979 O 0 0 0 0 0 0 -0.6643 5.5744 -0.4051 O 0 0 0 0 0 0 0.3623 6.5328 -0.1995 C 0 0 0 0 0 0 2.6673 1.8449 -0.2518 C 0 0 0 0 0 0 3.0924 1.2525 -1.5945 C 0 0 0 0 0 0 2.3747 1.5030 -2.7768 C 0 0 0 0 0 0 3.8637 0.1907 -3.9797 C 0 0 0 0 0 0 4.5887 -0.0775 -2.9028 N 0 0 0 0 0 0 4.2227 0.4384 -1.7234 C 0 0 0 0 0 0 5.0080 0.1282 -0.6873 N 0 0 0 0 0 0 4.2727 -0.3565 -5.1638 N 0 0 0 0 0 0 -2.1120 -0.7496 0.1906 S 0 0 0 0 0 0 -3.7151 -1.3075 0.8364 C 0 0 0 0 0 0 -4.9934 3.4591 0.0620 C 0 0 0 0 0 0 -4.8032 2.5933 -2.5999 H 0 0 0 0 0 0 -4.1368 4.2178 -2.4587 H 0 0 0 0 0 0 -3.0703 2.8571 -2.7781 H 0 0 0 0 0 0 -4.3946 0.8731 -0.4114 H 0 0 0 0 0 0 0.3692 0.4008 -0.1271 H 0 0 0 0 0 0 1.8261 4.4329 -0.3464 H 0 0 0 0 0 0 -0.0788 7.5292 -0.1710 H 0 0 0 0 0 0 0.8756 6.3731 0.7498 H 0 0 0 0 0 0 1.0888 6.5184 -1.0125 H 0 0 0 0 0 0 3.3601 2.6433 0.0188 H 0 0 0 0 0 0 2.7520 1.0850 0.5268 H 0 0 0 0 0 0 1.4854 2.1204 -2.8245 H 0 0 0 0 0 0 4.8239 0.4492 0.2507 H 0 0 0 0 0 0 5.8130 -0.4678 -0.8104 H 0 0 0 0 0 0 3.6989 -0.3107 -5.9896 H 0 0 0 0 0 0 5.0443 -1.0074 -5.1513 H 0 0 0 0 0 0 -4.4678 -1.3318 0.0488 H 0 0 0 0 0 0 -3.6210 -2.3153 1.2409 H 0 0 0 0 0 0 -4.0570 -0.6500 1.6362 H 0 0 0 0 0 0 -4.8466 3.3475 1.1368 H 0 0 0 0 0 0 -5.1827 4.5154 -0.1322 H 0 0 0 0 0 0 -5.8922 2.9060 -0.2117 H 0 0 0 0 0 0 2.7804 0.9612 -3.9493 N 0 3 0 0 0 0 2.2282 1.1736 -4.7841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 36 1 0 0 0 16 47 2 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC00593300 > -93.2012 > 0.000125703 > 1 > ZINC00593300-106 $$$$ ZINC00596539 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.1986 5.2857 -2.5116 C 0 0 0 0 0 0 -3.4659 4.1602 -1.8491 C 0 0 0 0 0 0 -3.2874 2.8978 -2.3596 C 0 0 0 0 0 0 -2.5544 2.1514 -1.4530 N 0 0 0 0 0 0 -2.2494 1.2006 -1.6216 H 0 0 0 0 0 0 -2.2494 2.8963 -0.3335 C 0 0 0 0 0 0 -2.8087 4.1855 -0.5678 C 0 0 0 0 0 0 -2.6138 5.1639 0.4353 C 0 0 0 0 0 0 -1.8899 4.8706 1.6105 C 0 0 0 0 0 0 -1.3472 3.5867 1.8122 C 0 0 0 0 0 0 -1.5290 2.5884 0.8353 C 0 0 0 0 0 0 -1.0203 1.3547 0.9967 N 0 0 0 0 0 0 0.6331 0.9533 1.2244 S 0 0 0 0 0 0 1.0080 1.5344 2.5215 O 0 0 0 0 0 0 0.7238 -0.4927 0.9863 O 0 0 0 0 0 0 1.4605 1.8479 -0.0934 C 0 0 0 0 0 0 2.1334 3.0428 0.2310 C 0 0 0 0 0 0 2.8135 3.7665 -0.7677 C 0 0 0 0 0 0 2.8283 3.2954 -2.1037 C 0 0 0 0 0 0 2.1459 2.1028 -2.4145 C 0 0 0 0 0 0 1.4484 1.3772 -1.4250 C 0 0 0 0 0 0 0.7210 0.1639 -1.8112 N 0 3 0 0 0 0 1.3575 -0.7135 -2.3815 O 0 0 0 0 0 0 -0.4944 0.1348 -1.6340 O 0 5 0 0 0 0 3.4684 3.9318 -3.1429 O 0 0 0 0 0 0 4.1683 5.1365 -2.8650 C 0 0 0 0 0 0 -3.7495 2.3273 -3.6594 C 0 0 0 0 0 0 -5.2773 5.1560 -2.4227 H 0 0 0 0 0 0 -3.9437 6.2467 -2.0652 H 0 0 0 0 0 0 -3.9576 5.3453 -3.5731 H 0 0 0 0 0 0 -3.0285 6.1507 0.2931 H 0 0 0 0 0 0 -1.7554 5.6315 2.3666 H 0 0 0 0 0 0 -0.8042 3.3694 2.7224 H 0 0 0 0 0 0 -1.4868 0.6359 0.4648 H 0 0 0 0 0 0 2.1272 3.3995 1.2512 H 0 0 0 0 0 0 3.3184 4.6768 -0.4808 H 0 0 0 0 0 0 2.1470 1.7405 -3.4327 H 0 0 0 0 0 0 4.6190 5.5108 -3.7841 H 0 0 0 0 0 0 3.4974 5.9101 -2.4888 H 0 0 0 0 0 0 4.9729 4.9741 -2.1465 H 0 0 0 0 0 0 -4.7945 2.5798 -3.8420 H 0 0 0 0 0 0 -3.1602 2.7247 -4.4861 H 0 0 0 0 0 0 -3.6627 1.2406 -3.6744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 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 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00596539 > -42.9406 > 0.000110598 > 1 > ZINC00596539-107 $$$$ ZINC00602916 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.6074 0.6895 0.5137 C 0 0 0 0 0 0 2.1923 0.6604 0.1936 N 0 0 0 0 0 0 1.3113 1.7242 0.2545 C 0 0 0 0 0 0 0.0540 1.1897 -0.1281 C 0 0 0 0 0 0 -1.0165 2.1126 -0.1355 C 0 0 0 0 0 0 -0.7765 3.3939 0.2099 N 0 0 0 0 0 0 0.4638 3.7653 0.5517 C 0 0 0 0 0 0 1.5686 3.0156 0.6064 N 0 0 0 0 0 0 0.6272 5.1472 0.9049 C 0 0 0 0 0 0 0.7609 6.3231 1.2041 C 0 0 0 0 0 0 0.9040 7.7443 1.5610 C 0 0 0 0 0 0 1.9383 8.4912 0.7103 C 0 0 0 0 0 0 2.3303 9.7248 1.5349 C 0 0 0 0 0 0 1.9916 9.3916 2.9966 C 0 0 0 0 0 0 1.4100 7.9713 2.9906 C 0 0 0 0 0 0 -0.3355 8.4080 1.4253 O 0 0 0 0 0 0 -2.2639 1.7701 -0.4721 N 0 0 0 0 0 0 0.1630 -0.1614 -0.4170 N 0 0 0 0 0 0 1.4314 -0.4177 -0.2216 C 0 0 0 0 0 0 1.8625 -1.7911 -0.4707 C 0 0 0 0 0 0 3.0407 -2.0475 -1.2060 C 0 0 0 0 0 0 3.4602 -3.3727 -1.4376 C 0 0 0 0 0 0 2.7023 -4.4479 -0.9341 C 0 0 0 0 0 0 1.5263 -4.1984 -0.2021 C 0 0 0 0 0 0 1.1079 -2.8753 0.0290 C 0 0 0 0 0 0 0.7991 -5.2323 0.2811 F 0 0 0 0 0 0 4.1847 0.8752 -0.3918 H 0 0 0 0 0 0 3.8097 1.4871 1.2296 H 0 0 0 0 0 0 3.9141 -0.2590 0.9548 H 0 0 0 0 0 0 2.8251 7.8705 0.5683 H 0 0 0 0 0 0 1.5670 8.7530 -0.2817 H 0 0 0 0 0 0 1.7426 10.5856 1.2128 H 0 0 0 0 0 0 3.3823 9.9785 1.4026 H 0 0 0 0 0 0 1.2438 10.0947 3.3660 H 0 0 0 0 0 0 2.8618 9.4663 3.6492 H 0 0 0 0 0 0 0.6342 7.8348 3.7454 H 0 0 0 0 0 0 2.2106 7.2657 3.2211 H 0 0 0 0 0 0 -0.9791 7.7765 1.1409 H 0 0 0 0 0 0 -2.4479 0.8125 -0.7350 H 0 0 0 0 0 0 -2.9939 2.4644 -0.4611 H 0 0 0 0 0 0 3.6205 -1.2264 -1.6023 H 0 0 0 0 0 0 4.3605 -3.5656 -2.0031 H 0 0 0 0 0 0 3.0172 -5.4663 -1.1084 H 0 0 0 0 0 0 0.2039 -2.6937 0.5917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 3 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC00602916 > -15.5452 > 0.000129753 > 1 > ZINC00602916-108 $$$$ ZINC00606142 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.1804 -0.8880 2.3182 C 0 0 0 0 0 0 0.3708 -0.8623 0.8889 C 0 0 2 0 0 0 0.8129 -1.8334 0.6601 H 0 0 0 0 0 0 1.4403 0.2068 0.7293 C 0 0 0 0 0 0 1.0781 1.5610 0.5759 C 0 0 0 0 0 0 2.0704 2.5519 0.4561 C 0 0 0 0 0 0 3.4337 2.2019 0.4715 C 0 0 0 0 0 0 3.8063 0.8474 0.6293 C 0 0 0 0 0 0 2.8061 -0.1429 0.7606 C 0 0 0 0 0 0 5.2728 0.4579 0.7076 C 0 0 2 0 0 0 5.4058 0.1172 1.7372 H 0 0 0 0 0 0 6.2579 1.6282 0.4310 C 0 0 1 0 0 0 7.0729 1.2909 -0.2114 H 0 0 0 0 0 0 5.6176 2.8748 -0.2462 C 0 0 0 0 0 0 4.3610 3.2064 0.3406 O 0 0 0 0 0 0 6.4935 4.1338 -0.0982 C 0 0 0 0 0 0 5.3857 2.6206 -1.7514 C 0 0 0 0 0 0 6.9129 1.9646 1.6396 O 0 0 0 0 0 0 5.5599 -0.6867 -0.1490 N 0 0 0 0 0 0 6.6086 -1.4992 0.0101 C 0 0 0 0 0 0 7.4697 -1.3117 0.8674 O 0 0 0 0 0 0 6.7244 -2.6156 -0.9877 C 0 0 0 0 0 0 5.5734 -3.2357 -1.5314 C 0 0 0 0 0 0 5.7045 -4.2922 -2.4557 C 0 0 0 0 0 0 6.9815 -4.7440 -2.8365 C 0 0 0 0 0 0 8.1301 -4.1433 -2.2894 C 0 0 0 0 0 0 8.0017 -3.0870 -1.3653 C 0 0 0 0 0 0 7.1037 -5.7582 -3.7238 F 0 0 0 0 0 0 -0.7084 -0.6703 -0.0002 O 0 0 0 0 0 0 0.6194 -1.0641 3.0384 H 0 0 0 0 0 0 -0.6510 0.0612 2.5778 H 0 0 0 0 0 0 -0.9210 -1.6767 2.4503 H 0 0 0 0 0 0 0.0340 1.8384 0.5530 H 0 0 0 0 0 0 1.7860 3.5876 0.3418 H 0 0 0 0 0 0 3.0881 -1.1752 0.9061 H 0 0 0 0 0 0 7.4967 3.9689 -0.4909 H 0 0 0 0 0 0 6.0599 4.9826 -0.6269 H 0 0 0 0 0 0 6.5915 4.4276 0.9474 H 0 0 0 0 0 0 4.7536 1.7510 -1.9289 H 0 0 0 0 0 0 4.8977 3.4751 -2.2208 H 0 0 0 0 0 0 6.3279 2.4516 -2.2733 H 0 0 0 0 0 0 7.3884 1.1979 1.9299 H 0 0 0 0 0 0 4.9282 -0.8604 -0.9135 H 0 0 0 0 0 0 4.5828 -2.9188 -1.2400 H 0 0 0 0 0 0 4.8274 -4.7651 -2.8726 H 0 0 0 0 0 0 9.1085 -4.4981 -2.5782 H 0 0 0 0 0 0 8.8894 -2.6360 -0.9432 H 0 0 0 0 0 0 -1.3204 -1.3828 0.1005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00606142 > 2_R_29_4_1_3 > 10_R_19_12_8_11 > 12_S_18_14_10_13 > -15.9953 > 6.78753e-05 > 1 > 2_R_29_4_1_3 > 10_R_19_12_8_11 > 12_S_18_14_10_13 > 2_R_29_4_1_3 > 10_R_19_12_8_11 > 12_S_18_14_10_13 > ZINC00606142-109 $$$$ ZINC00609680 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -10.3649 2.6486 -1.5913 C 0 0 0 0 0 0 -9.7753 3.2729 -0.3200 C 0 0 0 0 0 0 -8.3952 2.8629 -0.1155 N 0 0 0 0 0 0 -7.1935 3.4597 -0.4762 C 0 0 0 0 0 0 -6.1854 2.6587 -0.0100 C 0 0 0 0 0 0 -6.8543 1.5761 0.6323 C 0 0 0 0 0 0 -8.1735 1.7048 0.5513 N 0 0 0 0 0 0 -4.7891 2.9356 -0.1200 N 0 0 0 0 0 0 -3.7099 2.1166 -0.0239 C 0 0 0 0 0 0 -3.7289 0.4547 0.1611 S 0 0 0 0 0 0 -2.5995 2.8967 -0.1045 N 0 0 0 0 0 0 -1.2331 2.5049 -0.1289 C 0 0 0 0 0 0 -0.7406 1.5737 -1.0664 C 0 0 0 0 0 0 0.6287 1.2558 -1.0947 C 0 0 0 0 0 0 1.5322 1.8770 -0.1975 C 0 0 0 0 0 0 1.0475 2.8286 0.7298 C 0 0 0 0 0 0 -0.3351 3.1427 0.7498 C 0 0 0 0 0 0 1.9741 3.4093 1.5720 O 0 0 0 0 0 0 1.5120 4.2829 2.5904 C 0 0 0 0 0 0 2.8859 1.6122 -0.1738 O 0 0 0 0 0 0 3.3940 0.6084 -1.0391 C 0 0 0 0 0 0 -6.9973 4.7351 -1.2237 C 0 0 0 0 0 0 -5.9439 5.3643 -1.1521 O 0 0 0 0 0 0 -7.9628 5.1466 -2.0381 N 0 0 0 0 0 0 -11.3994 2.9606 -1.7356 H 0 0 0 0 0 0 -9.8008 2.9221 -2.4822 H 0 0 0 0 0 0 -10.3569 1.5598 -1.5205 H 0 0 0 0 0 0 -10.3597 2.9575 0.5465 H 0 0 0 0 0 0 -9.8380 4.3604 -0.3388 H 0 0 0 0 0 0 -6.4528 0.7230 1.1595 H 0 0 0 0 0 0 -4.6037 3.8950 -0.3817 H 0 0 0 0 0 0 -2.7480 3.8906 -0.0410 H 0 0 0 0 0 0 -1.4100 1.0939 -1.7660 H 0 0 0 0 0 0 0.9604 0.5302 -1.8203 H 0 0 0 0 0 0 -0.7274 3.8679 1.4446 H 0 0 0 0 0 0 2.3584 4.6058 3.1964 H 0 0 0 0 0 0 1.0494 5.1762 2.1691 H 0 0 0 0 0 0 0.8035 3.7845 3.2535 H 0 0 0 0 0 0 4.4649 0.4975 -0.8694 H 0 0 0 0 0 0 2.9282 -0.3589 -0.8457 H 0 0 0 0 0 0 3.2530 0.8768 -2.0868 H 0 0 0 0 0 0 -8.7990 4.5961 -2.1465 H 0 0 0 0 0 0 -7.8086 5.9894 -2.5678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00609680 > 16.8958 > 5.73279e-05 > 1 > ZINC00609680-110 $$$$ ZINC00609862 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.3595 0.2908 -0.5603 C 0 0 0 0 0 0 2.9886 -0.3565 -0.4208 C 0 0 0 0 0 0 2.0560 0.3015 0.0316 O 0 0 0 0 0 0 2.8950 -1.6304 -0.8383 N 0 0 0 0 0 0 1.7630 -2.4911 -0.8125 C 0 0 0 0 0 0 0.7094 -2.3543 0.1225 C 0 0 0 0 0 0 -0.3706 -3.2572 0.1123 C 0 0 0 0 0 0 -0.4056 -4.3089 -0.8215 C 0 0 0 0 0 0 0.6533 -4.4726 -1.7413 C 0 0 0 0 0 0 1.7255 -3.5554 -1.7400 C 0 0 0 0 0 0 0.6241 -5.4881 -2.7346 N 0 0 0 0 0 0 0.5019 -6.8311 -2.5623 C 0 0 0 0 0 0 0.4870 -7.6316 -1.0927 S 0 0 0 0 0 0 0.3941 -7.4062 -3.7899 N 0 0 0 0 0 0 0.3424 -8.7874 -4.1237 C 0 0 0 0 0 0 1.3254 -9.6986 -3.6853 C 0 0 0 0 0 0 1.2703 -11.0452 -4.0855 C 0 0 0 0 0 0 0.2406 -11.5006 -4.9455 C 0 0 0 0 0 0 -0.7357 -10.5868 -5.4057 C 0 0 0 0 0 0 -0.6709 -9.2306 -4.9970 C 0 0 0 0 0 0 -1.7088 -11.0836 -6.2489 O 0 0 0 0 0 0 -2.7803 -10.2327 -6.6257 C 0 0 0 0 0 0 0.1299 -12.8060 -5.3775 O 0 0 0 0 0 0 1.0442 -13.7663 -4.8710 C 0 0 0 0 0 0 5.1104 -0.2771 -0.0111 H 0 0 0 0 0 0 4.6526 0.3467 -1.6085 H 0 0 0 0 0 0 4.3416 1.3046 -0.1588 H 0 0 0 0 0 0 3.7261 -2.0101 -1.2613 H 0 0 0 0 0 0 0.7144 -1.5659 0.8614 H 0 0 0 0 0 0 -1.1732 -3.1434 0.8262 H 0 0 0 0 0 0 -1.2429 -4.9925 -0.8210 H 0 0 0 0 0 0 2.5270 -3.6748 -2.4537 H 0 0 0 0 0 0 0.8126 -5.1658 -3.6690 H 0 0 0 0 0 0 0.2141 -6.7855 -4.5611 H 0 0 0 0 0 0 2.1250 -9.3731 -3.0352 H 0 0 0 0 0 0 2.0358 -11.7101 -3.7179 H 0 0 0 0 0 0 -1.4020 -8.5158 -5.3390 H 0 0 0 0 0 0 -3.4885 -10.7963 -7.2329 H 0 0 0 0 0 0 -3.3190 -9.8583 -5.7541 H 0 0 0 0 0 0 -2.4292 -9.3922 -7.2253 H 0 0 0 0 0 0 2.0682 -13.5373 -5.1687 H 0 0 0 0 0 0 0.9888 -13.8361 -3.7837 H 0 0 0 0 0 0 0.7954 -14.7468 -5.2766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00609862 > 20.8986 > 0.000113892 > 1 > ZINC00609862-111 $$$$ ZINC00610242 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.5458 2.8002 7.0987 C 0 0 0 0 0 0 4.9063 1.6480 6.3808 C 0 0 0 0 0 0 5.0796 1.7201 4.9867 C 0 0 0 0 0 0 4.8937 2.9352 4.2883 C 0 0 0 0 0 0 4.5407 4.1083 5.0218 C 0 0 0 0 0 0 4.3685 4.0203 6.4227 C 0 0 0 0 0 0 4.3617 5.4842 4.3775 C 0 0 0 0 0 0 2.8800 5.7773 4.1271 C 0 0 0 0 0 0 2.1867 6.2869 5.0043 O 0 0 0 0 0 0 2.3904 5.4315 2.9342 N 0 0 0 0 0 0 0.9998 5.3479 2.7390 N 0 0 0 0 0 0 0.3120 4.2657 2.3102 C 0 0 0 0 0 0 -1.3418 4.3019 2.1838 S 0 0 0 0 0 0 1.1313 3.2186 2.0259 N 0 0 0 0 0 0 0.7039 1.8926 1.5824 C 0 0 0 0 0 0 1.7348 0.8427 2.0270 C 0 0 0 0 0 0 2.6046 0.5810 0.7988 C 0 0 0 0 0 0 1.6293 0.7022 -0.3687 C 0 0 0 0 0 0 0.6528 1.8094 0.0428 C 0 0 0 0 0 0 5.0719 2.9236 2.8227 N 0 3 0 0 0 0 4.2544 3.5235 2.1295 O 0 0 0 0 0 0 6.0060 2.2768 2.3653 O 0 5 0 0 0 0 4.4066 2.7505 8.1698 H 0 0 0 0 0 0 5.0468 0.7095 6.8983 H 0 0 0 0 0 0 5.3526 0.8282 4.4403 H 0 0 0 0 0 0 4.0912 4.8988 6.9901 H 0 0 0 0 0 0 4.9407 5.5837 3.4597 H 0 0 0 0 0 0 4.7511 6.2476 5.0525 H 0 0 0 0 0 0 2.9205 4.9957 2.1904 H 0 0 0 0 0 0 0.5235 6.1540 3.1260 H 0 0 0 0 0 0 2.1218 3.3410 2.1599 H 0 0 0 0 0 0 -0.2648 1.6396 2.0172 H 0 0 0 0 0 0 1.2103 -0.0767 2.2928 H 0 0 0 0 0 0 2.3152 1.1394 2.9017 H 0 0 0 0 0 0 3.3768 1.3465 0.7146 H 0 0 0 0 0 0 3.1007 -0.3897 0.8329 H 0 0 0 0 0 0 2.1300 0.9155 -1.3139 H 0 0 0 0 0 0 1.0863 -0.2365 -0.4890 H 0 0 0 0 0 0 0.9508 2.7552 -0.4127 H 0 0 0 0 0 0 -0.3575 1.5976 -0.3100 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 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 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00610242 > 4.15991 > 0.000193929 > 1 > ZINC00610242-112 $$$$ ZINC00610403 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 6.1712 -5.1283 4.5935 C 0 0 0 0 0 0 5.6056 -4.2557 3.4816 C 0 0 0 0 0 0 5.6557 -3.0333 3.5919 O 0 0 0 0 0 0 5.0966 -4.9095 2.4234 N 0 0 0 0 0 0 4.4983 -4.3735 1.2497 C 0 0 0 0 0 0 4.4791 -5.1881 0.0978 C 0 0 0 0 0 0 3.8983 -4.7201 -1.0960 C 0 0 0 0 0 0 3.3167 -3.4399 -1.1448 C 0 0 0 0 0 0 3.2895 -2.6293 0.0120 C 0 0 0 0 0 0 3.8947 -3.0933 1.1984 C 0 0 0 0 0 0 2.7552 -1.3120 0.0053 N 0 0 0 0 0 0 1.5478 -0.8758 -0.4427 C 0 0 0 0 0 0 0.3106 -1.8393 -1.0315 S 0 0 0 0 0 0 1.5344 0.4783 -0.3264 N 0 0 0 0 0 0 0.5056 1.4168 -0.6109 C 0 0 0 0 0 0 -0.8383 1.2343 -0.2155 C 0 0 0 0 0 0 -1.8022 2.2205 -0.4912 C 0 0 0 0 0 0 -1.4299 3.4176 -1.1474 C 0 0 0 0 0 0 -0.0807 3.6074 -1.5053 C 0 0 0 0 0 0 0.8995 2.6205 -1.2343 C 0 0 0 0 0 0 2.2402 2.7613 -1.5372 O 0 0 0 0 0 0 2.6476 3.9215 -2.2480 C 0 0 0 0 0 0 -2.3049 4.4359 -1.4568 O 0 0 0 0 0 0 -3.6798 4.2535 -1.1506 C 0 0 0 0 0 0 7.0106 -5.7194 4.2277 H 0 0 0 0 0 0 6.5266 -4.5086 5.4175 H 0 0 0 0 0 0 5.4059 -5.8005 4.9814 H 0 0 0 0 0 0 5.1987 -5.9112 2.4421 H 0 0 0 0 0 0 4.9214 -6.1736 0.1128 H 0 0 0 0 0 0 3.8993 -5.3419 -1.9793 H 0 0 0 0 0 0 2.8846 -3.0887 -2.0713 H 0 0 0 0 0 0 3.8727 -2.4606 2.0729 H 0 0 0 0 0 0 3.3096 -0.6411 0.5119 H 0 0 0 0 0 0 2.4304 0.9221 -0.2017 H 0 0 0 0 0 0 -1.1431 0.3370 0.3024 H 0 0 0 0 0 0 -2.8193 2.0327 -0.1838 H 0 0 0 0 0 0 0.1765 4.5363 -1.9892 H 0 0 0 0 0 0 2.4692 4.8278 -1.6677 H 0 0 0 0 0 0 3.7176 3.8644 -2.4475 H 0 0 0 0 0 0 2.1376 4.0007 -3.2092 H 0 0 0 0 0 0 -4.0918 3.3849 -1.6662 H 0 0 0 0 0 0 -3.8379 4.1458 -0.0767 H 0 0 0 0 0 0 -4.2408 5.1282 -1.4796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00610403 > 8.15154 > 6.21919e-05 > 1 > ZINC00610403-113 $$$$ ZINC00610659 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.9390 -1.5816 -2.1017 C 0 0 0 0 0 0 1.1168 -0.7072 -0.8575 C 0 0 0 0 0 0 0.0245 0.1900 -0.7584 O 0 0 0 0 0 0 -0.0231 1.0633 0.2665 C 0 0 0 0 0 0 0.8372 1.1252 1.1463 O 0 0 0 0 0 0 -1.2273 1.9441 0.2266 C 0 0 0 0 0 0 -2.2120 1.8225 -0.7834 C 0 0 0 0 0 0 -3.3359 2.6721 -0.7945 C 0 0 0 0 0 0 -3.4866 3.6677 0.1916 C 0 0 0 0 0 0 -2.5187 3.7802 1.2142 C 0 0 0 0 0 0 -1.3962 2.9297 1.2252 C 0 0 0 0 0 0 -4.6617 4.4642 0.1685 N 0 0 0 0 0 0 -4.7858 5.8109 0.3149 C 0 0 0 0 0 0 -3.5803 6.9483 0.4050 S 0 0 0 0 0 0 -6.0821 6.1881 0.3435 N 0 0 0 0 0 0 -7.2108 5.3528 0.4647 N 0 0 0 0 0 0 -8.3898 5.7589 -0.0140 C 0 0 0 0 0 0 -8.5035 6.8174 -0.6302 O 0 0 0 0 0 0 -9.5448 4.8898 0.3021 C 0 0 0 0 0 0 -9.6019 3.4984 0.6125 C 0 0 0 0 0 0 -10.9205 3.2005 0.8040 C 0 0 0 0 0 0 -11.6893 4.3058 0.6262 O 0 0 0 0 0 0 -10.8457 5.3300 0.3132 C 0 0 0 0 0 0 -11.5062 6.6472 0.0656 C 0 0 0 0 0 0 0.0162 -2.1595 -2.0463 H 0 0 0 0 0 0 0.9024 -0.9735 -3.0058 H 0 0 0 0 0 0 1.7673 -2.2828 -2.2037 H 0 0 0 0 0 0 2.0513 -0.1474 -0.9211 H 0 0 0 0 0 0 1.1672 -1.3300 0.0370 H 0 0 0 0 0 0 -2.1161 1.0783 -1.5609 H 0 0 0 0 0 0 -4.0725 2.5605 -1.5768 H 0 0 0 0 0 0 -2.6260 4.5202 1.9943 H 0 0 0 0 0 0 -0.6596 3.0400 2.0090 H 0 0 0 0 0 0 -5.4938 3.9915 -0.1420 H 0 0 0 0 0 0 -6.3557 7.1644 0.3137 H 0 0 0 0 0 0 -7.0776 4.5887 1.1086 H 0 0 0 0 0 0 -8.7849 2.7962 0.6829 H 0 0 0 0 0 0 -11.4625 2.2988 1.0526 H 0 0 0 0 0 0 -11.3686 6.9575 -0.9704 H 0 0 0 0 0 0 -12.5771 6.5961 0.2627 H 0 0 0 0 0 0 -11.0819 7.4201 0.7063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00610659 > -12.7105 > 0.000159424 > 1 > ZINC00610659-114 $$$$ ZINC00610814 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.3144 -2.0840 -1.9546 C 0 0 0 0 0 0 -0.5776 -1.0573 -1.2453 C 0 0 0 0 0 0 0.1216 0.1915 -1.0163 N 0 0 0 0 0 0 -0.0815 1.4172 -1.6099 C 0 0 0 0 0 0 0.8163 2.2958 -1.0656 C 0 0 0 0 0 0 1.5498 1.4875 -0.1451 C 0 0 0 0 0 0 1.1150 0.2394 -0.1082 N 0 0 0 0 0 0 2.6915 1.8844 0.7440 C 0 0 0 0 0 0 1.0193 3.7647 -1.3503 C 0 0 1 0 0 0 2.0637 3.9095 -1.6290 H 0 0 0 0 0 0 0.1567 4.2646 -2.5220 C 0 0 0 0 0 0 0.7132 4.5345 -0.1426 N 0 0 0 0 0 0 1.3727 5.6343 0.3042 C 0 0 0 0 0 0 2.6544 6.3801 -0.4693 S 0 0 0 0 0 0 0.8356 6.0002 1.4982 N 0 0 0 0 0 0 1.1643 7.1229 2.3042 C 0 0 0 0 0 0 1.4570 6.9093 3.6662 C 0 0 0 0 0 0 1.7485 8.0008 4.5053 C 0 0 0 0 0 0 1.7303 9.3114 3.9896 C 0 0 0 0 0 0 1.4118 9.5464 2.6316 C 0 0 0 0 0 0 1.1207 8.4420 1.7984 C 0 0 0 0 0 0 1.3751 10.9213 2.0946 N 0 3 0 0 0 0 1.0031 11.0833 0.9369 O 0 0 0 0 0 0 1.7048 11.8406 2.8376 O 0 5 0 0 0 0 1.1959 -2.3147 -1.3550 H 0 0 0 0 0 0 -0.2233 -3.0157 -2.1282 H 0 0 0 0 0 0 0.6576 -1.7076 -2.9184 H 0 0 0 0 0 0 -0.9126 -1.4466 -0.2830 H 0 0 0 0 0 0 -1.4711 -0.8581 -1.8375 H 0 0 0 0 0 0 -0.8424 1.5600 -2.3627 H 0 0 0 0 0 0 3.4040 1.0673 0.8596 H 0 0 0 0 0 0 3.2340 2.7373 0.3360 H 0 0 0 0 0 0 2.3351 2.1588 1.7361 H 0 0 0 0 0 0 0.3479 5.3195 -2.7233 H 0 0 0 0 0 0 0.3858 3.7178 -3.4372 H 0 0 0 0 0 0 -0.9088 4.1549 -2.3196 H 0 0 0 0 0 0 -0.0504 4.1743 0.4055 H 0 0 0 0 0 0 0.1939 5.3511 1.9229 H 0 0 0 0 0 0 1.4773 5.9081 4.0728 H 0 0 0 0 0 0 1.9883 7.8338 5.5457 H 0 0 0 0 0 0 1.9572 10.1425 4.6425 H 0 0 0 0 0 0 0.8715 8.6113 0.7603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00610814 > 9_R_12_5_11_10 > -0.461677 > 5.47463e-05 > 1 > 9_R_12_5_11_10 > 9_R_12_5_11_10 > ZINC00610814-115 $$$$ ZINC00610899 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.2217 -8.0442 6.1713 C 0 0 0 0 0 0 0.8350 -7.8726 5.5379 C 0 0 0 0 0 0 0.5826 -6.4875 5.1745 N 0 0 0 0 0 0 0.7654 -5.7995 3.9812 C 0 0 0 0 0 0 0.3352 -4.5151 4.1825 C 0 0 0 0 0 0 -0.0990 -4.4896 5.5399 C 0 0 0 0 0 0 0.0649 -5.6712 6.1235 N 0 0 0 0 0 0 0.2980 -3.4882 3.1922 N 0 0 0 0 0 0 0.2252 -2.1388 3.3178 C 0 0 0 0 0 0 0.2546 -1.2476 4.7304 S 0 0 0 0 0 0 0.1516 -1.6071 2.0731 N 0 0 0 0 0 0 0.0798 -0.1755 1.7826 C 0 0 0 0 0 0 0.0042 0.0740 0.2707 C 0 0 0 0 0 0 -0.0702 1.5526 -0.0547 C 0 0 0 0 0 0 -1.3226 2.1953 -0.1493 C 0 0 0 0 0 0 -1.3911 3.5701 -0.4474 C 0 0 0 0 0 0 -0.2086 4.3072 -0.6510 C 0 0 0 0 0 0 1.0431 3.6691 -0.5550 C 0 0 0 0 0 0 1.1128 2.2943 -0.2570 C 0 0 0 0 0 0 1.3181 -6.3268 2.7001 C 0 0 0 0 0 0 1.0882 -5.7748 1.6261 O 0 0 0 0 0 0 2.1361 -7.3725 2.7466 N 0 0 0 0 0 0 3.0204 -7.7242 5.5031 H 0 0 0 0 0 0 2.3004 -7.4500 7.0831 H 0 0 0 0 0 0 2.4015 -9.0849 6.4411 H 0 0 0 0 0 0 0.0679 -8.1870 6.2481 H 0 0 0 0 0 0 0.7089 -8.5118 4.6647 H 0 0 0 0 0 0 -0.5336 -3.6869 6.1175 H 0 0 0 0 0 0 0.4024 -3.8488 2.2532 H 0 0 0 0 0 0 0.1365 -2.2315 1.2828 H 0 0 0 0 0 0 0.9562 0.3258 2.1972 H 0 0 0 0 0 0 -0.7960 0.2533 2.2729 H 0 0 0 0 0 0 -0.8694 -0.4244 -0.1516 H 0 0 0 0 0 0 0.8757 -0.3533 -0.2272 H 0 0 0 0 0 0 -2.2351 1.6388 0.0099 H 0 0 0 0 0 0 -2.3515 4.0601 -0.5174 H 0 0 0 0 0 0 -0.2615 5.3622 -0.8777 H 0 0 0 0 0 0 1.9506 4.2351 -0.7077 H 0 0 0 0 0 0 2.0778 1.8141 -0.1808 H 0 0 0 0 0 0 2.3768 -7.7842 3.6335 H 0 0 0 0 0 0 2.5345 -7.7012 1.8818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 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 5 8 1 0 0 0 6 7 2 0 0 0 6 28 1 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 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00610899 > -0.153079 > 5.36707e-05 > 1 > ZINC00610899-116 $$$$ ZINC00610933 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -3.0410 0.7370 -1.6364 C 0 0 0 0 0 0 -3.4022 1.3157 -0.2606 C 0 0 0 0 0 0 -2.2337 1.3143 0.7462 C 0 0 1 0 0 0 -1.8144 0.3069 0.7607 H 0 0 0 0 0 0 -1.1007 2.2738 0.3449 C 0 0 0 0 0 0 -2.7265 1.6174 2.1553 C 0 0 0 0 0 0 -3.3240 2.8605 2.4569 C 0 0 0 0 0 0 -3.7735 3.1374 3.7623 C 0 0 0 0 0 0 -3.6157 2.1817 4.7865 C 0 0 0 0 0 0 -3.0408 0.9277 4.4809 C 0 0 0 0 0 0 -2.5910 0.6522 3.1754 C 0 0 0 0 0 0 -4.1352 2.4829 6.0741 N 0 0 0 0 0 0 -3.5356 2.3703 7.2892 C 0 0 0 0 0 0 -1.9425 1.9338 7.5578 S 0 0 0 0 0 0 -4.4607 2.7092 8.2255 N 0 0 0 0 0 0 -4.3969 2.8009 9.6503 C 0 0 0 0 0 0 -3.3689 2.5321 10.5130 C 0 0 0 0 0 0 -3.8510 2.7886 11.7809 N 0 0 0 0 0 0 -5.1405 3.2012 11.7685 N 0 0 0 0 0 0 -5.4809 3.2149 10.4842 C 0 0 0 0 0 0 -6.8312 3.6126 9.9516 C 0 0 0 0 0 0 -7.1134 3.6142 8.7540 O 0 0 0 0 0 0 -7.6923 3.9627 10.8960 N 0 0 0 0 0 0 -3.1592 2.6582 13.0481 C 0 0 0 0 0 0 -2.9118 4.0231 13.7031 C 0 0 0 0 0 0 -2.2977 1.3477 -2.1484 H 0 0 0 0 0 0 -3.9214 0.6913 -2.2779 H 0 0 0 0 0 0 -2.6442 -0.2747 -1.5485 H 0 0 0 0 0 0 -3.8019 2.3235 -0.3779 H 0 0 0 0 0 0 -4.2159 0.7159 0.1503 H 0 0 0 0 0 0 -0.2934 2.2447 1.0775 H 0 0 0 0 0 0 -0.6695 2.0065 -0.6191 H 0 0 0 0 0 0 -1.4489 3.3045 0.2786 H 0 0 0 0 0 0 -3.4391 3.6086 1.6866 H 0 0 0 0 0 0 -4.2285 4.0942 3.9723 H 0 0 0 0 0 0 -2.9372 0.1720 5.2462 H 0 0 0 0 0 0 -2.1416 -0.3074 2.9655 H 0 0 0 0 0 0 -5.0412 2.9219 6.0614 H 0 0 0 0 0 0 -5.3811 2.9469 7.8761 H 0 0 0 0 0 0 -2.3561 2.1907 10.3595 H 0 0 0 0 0 0 -7.3359 3.9186 11.8418 H 0 0 0 0 0 0 -8.6268 4.2478 10.6639 H 0 0 0 0 0 0 -3.7553 2.0228 13.7043 H 0 0 0 0 0 0 -2.2127 2.1427 12.8808 H 0 0 0 0 0 0 -2.3791 3.9116 14.6473 H 0 0 0 0 0 0 -2.3160 4.6667 13.0554 H 0 0 0 0 0 0 -3.8517 4.5359 13.9095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00610933 > 3_R_6_2_5_4 > -5.26695 > 7.76271e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC00610933-117 $$$$ ZINC00611298 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 7.8781 4.4327 0.2085 C 0 0 0 0 0 0 6.7477 4.8885 -0.7190 C 0 0 0 0 0 0 5.6468 4.0249 -1.0079 C 0 0 0 0 0 0 4.5913 4.4916 -1.8253 C 0 0 0 0 0 0 4.6066 5.7935 -2.3498 C 0 0 0 0 0 0 5.6953 6.6371 -2.0801 C 0 0 0 0 0 0 6.7763 6.1978 -1.2862 C 0 0 0 0 0 0 7.9024 7.1314 -1.0825 N 0 3 0 0 0 0 7.6279 8.2959 -0.8114 O 0 0 0 0 0 0 9.0453 6.7116 -1.2298 O 0 5 0 0 0 0 5.5834 2.6066 -0.5066 C 0 0 0 0 0 0 6.5537 1.8531 -0.5512 O 0 0 0 0 0 0 4.4153 2.2440 0.0318 N 0 0 0 0 0 0 4.3026 0.9858 0.6538 N 0 0 0 0 0 0 3.1735 0.2802 0.8779 C 0 0 0 0 0 0 3.1992 -1.0804 1.8260 S 0 0 0 0 0 0 2.0994 0.8253 0.2488 N 0 0 0 0 0 0 0.7254 0.3265 0.3147 C 0 0 0 0 0 0 -0.0220 0.9564 1.5081 C 0 0 0 0 0 0 -1.4909 0.5064 1.5493 C 0 0 0 0 0 0 -2.2090 0.8167 0.2265 C 0 0 0 0 0 0 -1.4666 0.1901 -0.9642 C 0 0 0 0 0 0 0.0014 0.6434 -1.0075 C 0 0 0 0 0 0 8.6529 3.9231 -0.3659 H 0 0 0 0 0 0 8.3390 5.2659 0.7380 H 0 0 0 0 0 0 7.5302 3.7542 0.9868 H 0 0 0 0 0 0 3.7634 3.8431 -2.0751 H 0 0 0 0 0 0 3.7956 6.1401 -2.9749 H 0 0 0 0 0 0 5.7159 7.6333 -2.4993 H 0 0 0 0 0 0 3.6555 2.8699 0.2474 H 0 0 0 0 0 0 5.2108 0.6497 0.9571 H 0 0 0 0 0 0 2.2699 1.5885 -0.3827 H 0 0 0 0 0 0 0.7288 -0.7586 0.4336 H 0 0 0 0 0 0 0.4663 0.6801 2.4439 H 0 0 0 0 0 0 0.0215 2.0444 1.4467 H 0 0 0 0 0 0 -2.0065 0.9936 2.3776 H 0 0 0 0 0 0 -1.5361 -0.5656 1.7479 H 0 0 0 0 0 0 -2.2792 1.8968 0.0906 H 0 0 0 0 0 0 -3.2337 0.4444 0.2639 H 0 0 0 0 0 0 -1.9670 0.4549 -1.8964 H 0 0 0 0 0 0 -1.5103 -0.8977 -0.8903 H 0 0 0 0 0 0 0.0387 1.7145 -1.2106 H 0 0 0 0 0 0 0.5084 0.1499 -1.8380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 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 17 32 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00611298 > 9.19507 > 8.11957e-05 > 1 > ZINC00611298-118 $$$$ ZINC00613669 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.5956 -0.9529 0.9040 C 0 0 0 0 0 0 3.4547 -1.9159 0.7708 C 0 0 0 0 0 0 2.1093 -1.6349 0.6302 C 0 0 0 0 0 0 1.1610 -3.1005 0.5182 S 0 0 0 0 0 0 2.6405 -4.0263 0.6649 C 0 0 0 0 0 0 3.7361 -3.2875 0.7857 N 0 0 0 0 0 0 2.6514 -5.4030 0.6528 N 0 0 0 0 0 0 1.4057 -0.3541 0.5687 C 0 0 0 0 0 0 0.0502 -0.1360 0.4751 C 0 0 0 0 0 0 -0.3635 1.5554 0.4265 S 0 0 0 0 0 0 1.3484 1.9293 0.5445 C 0 0 0 0 0 0 2.1223 0.8495 0.6015 N 0 0 0 0 0 0 1.8614 3.2138 0.5510 N 0 0 0 0 0 0 1.3556 4.4271 0.2771 C 0 0 0 0 0 0 0.1469 4.8678 0.8516 C 0 0 0 0 0 0 -0.3554 6.1473 0.5538 C 0 0 0 0 0 0 0.3546 7.0064 -0.3188 C 0 0 0 0 0 0 1.5709 6.5618 -0.8747 C 0 0 0 0 0 0 2.0876 5.2755 -0.5813 C 0 0 0 0 0 0 3.2794 4.7873 -1.0826 O 0 0 0 0 0 0 4.0181 5.6090 -1.9740 C 0 0 0 0 0 0 -0.0615 8.2729 -0.6668 O 0 0 0 0 0 0 -1.2831 8.7510 -0.1226 C 0 0 0 0 0 0 4.4632 -0.3058 1.7711 H 0 0 0 0 0 0 5.5486 -1.4688 1.0227 H 0 0 0 0 0 0 4.6749 -0.3150 0.0239 H 0 0 0 0 0 0 3.5414 -5.8666 0.5535 H 0 0 0 0 0 0 1.8402 -5.9066 0.3305 H 0 0 0 0 0 0 -0.7349 -0.8734 0.4311 H 0 0 0 0 0 0 2.8491 3.1944 0.3385 H 0 0 0 0 0 0 -0.3995 4.2315 1.5312 H 0 0 0 0 0 0 -1.2854 6.4452 1.0121 H 0 0 0 0 0 0 2.0947 7.2401 -1.5291 H 0 0 0 0 0 0 4.3333 6.5361 -1.4934 H 0 0 0 0 0 0 4.9172 5.0797 -2.2893 H 0 0 0 0 0 0 3.4425 5.8430 -2.8707 H 0 0 0 0 0 0 -2.1252 8.1259 -0.4227 H 0 0 0 0 0 0 -1.2409 8.8038 0.9661 H 0 0 0 0 0 0 -1.4723 9.7582 -0.4937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00613669 > -38.4208 > 9.97339e-05 > 1 > ZINC00613669-119 $$$$ ZINC00615926 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.4240 -4.1994 5.9441 C 0 0 0 0 0 0 6.0876 -3.2025 4.9905 O 0 0 0 0 0 0 5.5500 -3.6082 3.7891 C 0 0 0 0 0 0 5.2564 -2.6043 2.8488 C 0 0 0 0 0 0 4.7010 -2.9267 1.5965 C 0 0 0 0 0 0 4.4252 -4.2690 1.2451 C 0 0 0 0 0 0 4.7169 -5.2768 2.1977 C 0 0 0 0 0 0 5.2730 -4.9536 3.4506 C 0 0 0 0 0 0 3.7747 -4.5850 -0.1222 C 0 0 0 0 0 0 4.5964 -3.9206 -1.2572 C 0 0 0 0 0 0 4.1531 -4.3589 -2.6643 C 0 0 0 0 0 0 4.2317 -5.7714 -2.7779 O 0 0 0 0 0 0 3.3687 -6.4453 -1.8729 C 0 0 0 0 0 0 3.7788 -6.1101 -0.4290 C 0 0 0 0 0 0 2.3211 -4.0273 -0.1128 C 0 0 0 0 0 0 1.5832 -4.4382 1.0772 N 0 0 0 0 0 0 0.6914 -5.4310 1.1367 C 0 0 0 0 0 0 0.3106 -6.0539 0.1480 O 0 0 0 0 0 0 0.1412 -5.7153 2.5042 C 0 0 0 0 0 0 -1.1825 -6.1854 2.6444 C 0 0 0 0 0 0 -1.7098 -6.4710 3.9192 C 0 0 0 0 0 0 -0.9119 -6.2993 5.0667 C 0 0 0 0 0 0 0.4150 -5.8460 4.9362 C 0 0 0 0 0 0 0.9419 -5.5604 3.6612 C 0 0 0 0 0 0 -1.4121 -6.5708 6.2787 N 0 0 0 0 0 0 5.5434 -4.7576 6.2645 H 0 0 0 0 0 0 7.1690 -4.8925 5.5507 H 0 0 0 0 0 0 6.8511 -3.7234 6.8267 H 0 0 0 0 0 0 5.4597 -1.5723 3.0955 H 0 0 0 0 0 0 4.4812 -2.1208 0.9129 H 0 0 0 0 0 0 4.5159 -6.3181 1.9998 H 0 0 0 0 0 0 5.4759 -5.7610 4.1372 H 0 0 0 0 0 0 4.5509 -2.8339 -1.1977 H 0 0 0 0 0 0 5.6481 -4.1854 -1.1373 H 0 0 0 0 0 0 4.8090 -3.9153 -3.4137 H 0 0 0 0 0 0 3.1434 -4.0159 -2.8932 H 0 0 0 0 0 0 3.4602 -7.5184 -2.0421 H 0 0 0 0 0 0 2.3269 -6.1915 -2.0712 H 0 0 0 0 0 0 4.7857 -6.5048 -0.2871 H 0 0 0 0 0 0 3.1340 -6.6570 0.2582 H 0 0 0 0 0 0 1.7708 -4.2872 -1.0173 H 0 0 0 0 0 0 2.3461 -2.9376 -0.0992 H 0 0 0 0 0 0 1.8228 -3.9853 1.9454 H 0 0 0 0 0 0 -1.7980 -6.3264 1.7670 H 0 0 0 0 0 0 -2.7275 -6.8234 4.0023 H 0 0 0 0 0 0 1.0399 -5.7173 5.8079 H 0 0 0 0 0 0 1.9682 -5.2317 3.5839 H 0 0 0 0 0 0 -2.3226 -6.9944 6.3838 H 0 0 0 0 0 0 -0.8292 -6.5573 7.1026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC00615926 > -3.22837 > 5.03355e-05 > 1 > ZINC00615926-120 $$$$ ZINC00620845 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.4049 -3.2558 9.9824 C 0 0 0 0 0 0 0.0196 -2.9582 9.5707 C 0 0 0 0 0 0 1.1029 -3.2560 10.4091 C 0 0 0 0 0 0 2.3761 -2.9327 9.9182 C 0 0 0 0 0 0 2.5427 -2.3654 8.7157 N 0 0 0 0 0 0 1.4459 -2.1248 8.0128 C 0 0 0 0 0 0 0.1926 -2.3886 8.3680 N 0 0 0 0 0 0 1.7182 -1.3956 6.4263 S 0 0 0 0 0 0 0.0336 -0.8633 6.0264 C 0 0 0 0 0 0 0.0643 -0.0485 4.7595 C 0 0 0 0 0 0 0.0046 -0.7263 3.6211 N 0 0 0 0 0 0 0.0890 0.0391 2.5331 C 0 0 0 0 0 0 0.1991 1.3736 2.5382 N 0 0 0 0 0 0 0.2415 1.8785 3.7511 C 0 0 0 0 0 0 0.1702 1.2653 4.9052 N 0 0 0 0 0 0 0.3566 3.2275 3.8176 N 0 0 0 0 0 0 0.0455 -0.6469 1.2002 C 0 0 0 0 0 0 -0.0359 -2.0646 1.1635 C 0 0 0 0 0 0 -0.0825 -2.7720 -0.0532 C 0 0 0 0 0 0 -0.0485 -2.0738 -1.2712 C 0 0 0 0 0 0 0.0337 -0.6712 -1.2666 C 0 0 0 0 0 0 0.0819 0.0438 -0.0530 C 0 0 0 0 0 0 0.1644 1.4049 -0.1501 O 0 0 0 0 0 0 3.6284 -3.1997 10.7231 C 0 0 0 0 0 0 -1.8371 -2.3914 10.4859 H 0 0 0 0 0 0 -2.0181 -3.4892 9.1116 H 0 0 0 0 0 0 -1.4427 -4.1076 10.6612 H 0 0 0 0 0 0 0.9660 -3.7098 11.3801 H 0 0 0 0 0 0 -0.3700 -0.2656 6.8444 H 0 0 0 0 0 0 -0.6124 -1.7327 5.9012 H 0 0 0 0 0 0 0.2159 3.6599 4.7150 H 0 0 0 0 0 0 0.2087 3.7630 2.9797 H 0 0 0 0 0 0 -0.0614 -2.6328 2.0817 H 0 0 0 0 0 0 -0.1432 -3.8510 -0.0492 H 0 0 0 0 0 0 -0.0833 -2.6105 -2.2081 H 0 0 0 0 0 0 0.0619 -0.1342 -2.2039 H 0 0 0 0 0 0 0.2176 1.7649 0.7385 H 0 0 0 0 0 0 3.8564 -2.3420 11.3553 H 0 0 0 0 0 0 3.5022 -4.0765 11.3577 H 0 0 0 0 0 0 4.4798 -3.3767 10.0651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 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 29 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00620845 > -288.86 > 7.93047e-05 > 1 > ZINC00620845-121 $$$$ ZINC00632664 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.8206 6.2432 -0.2573 C 0 0 0 0 0 0 -2.5146 5.4721 -0.1920 C 0 0 0 0 0 0 -1.9643 5.1490 1.0664 C 0 0 0 0 0 0 -0.7561 4.4325 1.1529 C 0 0 0 0 0 0 -0.0900 4.0268 -0.0199 C 0 0 0 0 0 0 -0.6310 4.3576 -1.2789 C 0 0 0 0 0 0 -1.8428 5.0745 -1.3732 C 0 0 0 0 0 0 -2.4066 5.4058 -2.7433 C 0 0 0 0 0 0 1.0921 3.3313 0.0656 O 0 0 0 0 0 0 1.0955 1.9529 0.0101 C 0 0 0 0 0 0 2.3072 1.2651 0.0281 C 0 0 0 0 0 0 2.2575 -0.1416 -0.0322 C 0 0 0 0 0 0 1.0667 -0.7686 -0.1046 N 0 0 0 0 0 0 -0.0149 -0.0137 -0.1133 C 0 0 0 0 0 0 -0.0761 1.3028 -0.0580 N 0 0 0 0 0 0 -1.5586 -0.8977 -0.2076 S 0 0 0 0 0 0 -2.7682 0.4582 -0.2463 C 0 0 0 0 0 0 3.4821 -0.8906 -0.0310 N 0 0 0 0 0 0 3.7220 -2.2615 0.1544 C 0 0 0 0 0 0 5.0783 -2.4316 0.0645 C 0 0 0 0 0 0 5.6108 -1.1484 -0.2118 C 0 0 0 0 0 0 4.6596 -0.2325 -0.2463 N 0 0 0 0 0 0 5.8579 -3.7110 0.1543 C 0 0 0 0 0 0 5.3740 -4.7943 -0.1526 O 0 0 0 0 0 0 7.0930 -3.6294 0.6399 N 0 0 0 0 0 0 2.7034 -3.1798 0.3893 N 0 0 0 0 0 0 -4.5804 5.6633 -0.7816 H 0 0 0 0 0 0 -4.2010 6.4683 0.7393 H 0 0 0 0 0 0 -3.6801 7.1881 -0.7824 H 0 0 0 0 0 0 -2.4658 5.4477 1.9753 H 0 0 0 0 0 0 -0.3428 4.1865 2.1197 H 0 0 0 0 0 0 -0.1112 4.0468 -2.1731 H 0 0 0 0 0 0 -3.3937 4.9603 -2.8676 H 0 0 0 0 0 0 -2.4933 6.4851 -2.8698 H 0 0 0 0 0 0 -1.7665 5.0264 -3.5401 H 0 0 0 0 0 0 3.2440 1.7988 0.0819 H 0 0 0 0 0 0 -2.5912 1.1033 -1.1073 H 0 0 0 0 0 0 -3.7796 0.0598 -0.3134 H 0 0 0 0 0 0 -2.6930 1.0629 0.6579 H 0 0 0 0 0 0 6.6364 -0.8554 -0.3819 H 0 0 0 0 0 0 7.4743 -2.7545 0.9561 H 0 0 0 0 0 0 7.6085 -4.4909 0.7271 H 0 0 0 0 0 0 1.7360 -2.8858 0.2898 H 0 0 0 0 0 0 2.8631 -4.1782 0.3583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00632664 > -84.4461 > 0.000152858 > 1 > ZINC00632664-122 $$$$ ZINC00632673 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.9037 4.6172 0.7888 C 0 0 0 0 0 0 -3.6853 3.3656 0.4374 C 0 0 0 0 0 0 -4.8557 3.0471 1.1581 C 0 0 0 0 0 0 -5.5951 1.8925 0.8373 C 0 0 0 0 0 0 -5.1683 1.0513 -0.2075 C 0 0 0 0 0 0 -4.0002 1.3645 -0.9282 C 0 0 0 0 0 0 -3.2491 2.5138 -0.6048 C 0 0 0 0 0 0 -2.1194 2.8130 -1.3242 O 0 0 0 0 0 0 -0.9289 2.2953 -0.8816 C 0 0 0 0 0 0 0.0870 3.1344 -0.4306 C 0 0 0 0 0 0 1.2750 2.5244 0.0084 C 0 0 0 0 0 0 1.4003 1.1824 -0.0333 N 0 0 0 0 0 0 0.3720 0.4851 -0.4937 C 0 0 0 0 0 0 -0.7807 0.9643 -0.9263 N 0 0 0 0 0 0 2.3378 3.3390 0.5172 N 0 0 0 0 0 0 3.6927 3.0415 0.7487 C 0 0 0 0 0 0 4.2691 4.1845 1.2407 C 0 0 0 0 0 0 3.2014 5.1192 1.3098 C 0 0 0 0 0 0 2.0604 4.6258 0.8712 N 0 0 0 0 0 0 3.3271 6.7966 1.8485 S 0 0 0 0 0 0 1.6411 7.4560 1.7734 C 0 0 0 0 0 0 5.6969 4.3976 1.6604 C 0 0 0 0 0 0 6.0084 5.0761 2.6310 O 0 0 0 0 0 0 6.6278 3.8285 0.9002 N 0 0 0 0 0 0 4.2373 1.7834 0.4786 N 0 0 0 0 0 0 -2.5885 5.1409 -0.1141 H 0 0 0 0 0 0 -3.5056 5.3066 1.3811 H 0 0 0 0 0 0 -2.0157 4.3575 1.3656 H 0 0 0 0 0 0 -5.1939 3.6877 1.9598 H 0 0 0 0 0 0 -6.4910 1.6530 1.3919 H 0 0 0 0 0 0 -5.7342 0.1655 -0.4563 H 0 0 0 0 0 0 -3.6677 0.7167 -1.7265 H 0 0 0 0 0 0 -0.0464 4.2050 -0.4123 H 0 0 0 0 0 0 0.4921 -0.5874 -0.5243 H 0 0 0 0 0 0 0.9806 6.8753 2.4174 H 0 0 0 0 0 0 1.6262 8.4945 2.1030 H 0 0 0 0 0 0 1.2612 7.4074 0.7529 H 0 0 0 0 0 0 6.3531 3.2813 0.0988 H 0 0 0 0 0 0 7.5937 3.9811 1.1419 H 0 0 0 0 0 0 3.5426 1.0685 0.2676 H 0 0 0 0 0 0 5.0410 1.4340 0.9803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 15 19 1 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 17 22 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00632673 > -67.1943 > 0.000161601 > 1 > ZINC00632673-123 $$$$ ZINC00635292 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.1945 2.2056 -2.7945 C 0 0 0 0 0 0 -1.3212 2.6448 -1.6323 C 0 0 0 0 0 0 -0.5823 1.6759 -0.9195 C 0 0 0 0 0 0 0.2340 2.0584 0.1607 C 0 0 0 0 0 0 0.3155 3.4189 0.5366 C 0 0 0 0 0 0 -0.4198 4.3889 -0.1722 C 0 0 0 0 0 0 -1.2393 4.0084 -1.2568 C 0 0 0 0 0 0 -2.0227 5.0720 -2.0058 C 0 0 0 0 0 0 1.1347 3.8095 1.6259 N 0 0 0 0 0 0 1.8631 2.9535 2.3551 C 0 0 0 0 0 0 2.5604 3.3445 3.2863 O 0 0 0 0 0 0 1.8130 1.4554 1.9831 C 0 0 2 0 0 0 2.8289 1.2123 1.6665 H 0 0 0 0 0 0 0.9420 1.1427 0.8465 N 0 0 0 0 0 0 1.4633 0.5910 3.2213 C 0 0 0 0 0 0 2.0335 -0.8284 3.1492 C 0 0 0 0 0 0 1.7772 -1.5305 2.1722 O 0 0 0 0 0 0 2.7839 -1.2153 4.1938 N 0 0 0 0 0 0 3.4587 -2.4411 4.4534 C 0 0 0 0 0 0 3.4547 -3.5526 3.5745 C 0 0 0 0 0 0 4.1516 -4.7287 3.9103 C 0 0 0 0 0 0 4.8572 -4.8098 5.1241 C 0 0 0 0 0 0 4.8682 -3.7116 6.0038 C 0 0 0 0 0 0 4.1751 -2.5279 5.6723 C 0 0 0 0 0 0 4.1847 -1.1393 6.7826 S 0 0 0 0 0 0 5.5742 -1.3399 7.9318 C 0 0 0 0 0 0 -3.2368 2.4661 -2.6094 H 0 0 0 0 0 0 -1.8738 2.6886 -3.7177 H 0 0 0 0 0 0 -2.1427 1.1273 -2.9474 H 0 0 0 0 0 0 -0.6412 0.6349 -1.2017 H 0 0 0 0 0 0 -0.3564 5.4277 0.1159 H 0 0 0 0 0 0 -1.7303 5.0933 -3.0558 H 0 0 0 0 0 0 -3.0926 4.8705 -1.9473 H 0 0 0 0 0 0 -1.8474 6.0648 -1.5908 H 0 0 0 0 0 0 1.1811 4.7820 1.8749 H 0 0 0 0 0 0 0.8802 0.1666 0.5872 H 0 0 0 0 0 0 1.8339 1.0595 4.1347 H 0 0 0 0 0 0 0.3817 0.5282 3.3429 H 0 0 0 0 0 0 2.9081 -0.5306 4.9270 H 0 0 0 0 0 0 2.9260 -3.5335 2.6345 H 0 0 0 0 0 0 4.1408 -5.5702 3.2323 H 0 0 0 0 0 0 5.3883 -5.7149 5.3811 H 0 0 0 0 0 0 5.4088 -3.7963 6.9327 H 0 0 0 0 0 0 5.4089 -2.1884 8.5956 H 0 0 0 0 0 0 6.5051 -1.4922 7.3851 H 0 0 0 0 0 0 5.6802 -0.4457 8.5461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00635292 > 12_R_14_10_15_13 > -2.83053 > 7.66784e-05 > 1 > 12_R_14_10_15_13 > 12_R_14_10_15_13 > ZINC00635292-124 $$$$ ZINC00636887 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.5395 2.7313 2.8123 C 0 0 0 0 0 0 2.6938 2.6820 1.4033 O 0 0 0 0 0 0 1.5602 2.7335 0.6205 C 0 0 0 0 0 0 0.2883 3.1263 1.1056 C 0 0 0 0 0 0 -0.8236 3.1607 0.2437 C 0 0 0 0 0 0 -0.6756 2.8067 -1.1089 C 0 0 0 0 0 0 0.5841 2.4167 -1.6002 C 0 0 0 0 0 0 1.7080 2.3758 -0.7383 C 0 0 0 0 0 0 2.9699 2.0003 -1.1425 O 0 0 0 0 0 0 3.1355 1.4454 -2.4434 C 0 0 0 0 0 0 4.5711 0.9385 -2.5959 C 0 0 0 0 0 0 5.0026 0.6914 -3.7210 O 0 0 0 0 0 0 5.2660 0.8026 -1.4525 N 0 0 0 0 0 0 6.5423 0.3748 -1.2402 C 0 0 0 0 0 0 7.2250 0.4194 -0.0362 C 0 0 0 0 0 0 8.5482 -0.1456 -0.1089 C 0 0 0 0 0 0 8.8642 -0.5763 -1.3708 C 0 0 0 0 0 0 7.5625 -0.3207 -2.4873 S 0 0 0 0 0 0 10.1468 -1.2173 -1.7882 C 0 0 0 0 0 0 11.2428 -1.0550 -0.7213 C 0 0 0 0 0 0 10.6827 -1.2715 0.6970 C 0 0 0 0 0 0 9.5357 -0.2930 1.0249 C 0 0 0 0 0 0 6.6139 0.9748 1.2128 C 0 0 0 0 0 0 5.4546 0.7673 1.5515 O 0 0 0 0 0 0 7.3919 1.7896 1.9143 N 0 0 0 0 0 0 2.2062 3.7162 3.1410 H 0 0 0 0 0 0 1.8384 1.9737 3.1654 H 0 0 0 0 0 0 3.5024 2.5334 3.2830 H 0 0 0 0 0 0 0.1438 3.4117 2.1358 H 0 0 0 0 0 0 -1.7901 3.4624 0.6209 H 0 0 0 0 0 0 -1.5282 2.8357 -1.7720 H 0 0 0 0 0 0 0.6640 2.1564 -2.6443 H 0 0 0 0 0 0 2.4570 0.6055 -2.5996 H 0 0 0 0 0 0 2.9408 2.1986 -3.2081 H 0 0 0 0 0 0 4.7424 1.0761 -0.6266 H 0 0 0 0 0 0 9.9647 -2.2785 -1.9619 H 0 0 0 0 0 0 10.4839 -0.8044 -2.7398 H 0 0 0 0 0 0 12.0704 -1.7356 -0.9242 H 0 0 0 0 0 0 11.6519 -0.0457 -0.7824 H 0 0 0 0 0 0 10.3059 -2.2932 0.7652 H 0 0 0 0 0 0 11.4741 -1.1871 1.4423 H 0 0 0 0 0 0 9.0333 -0.6259 1.9341 H 0 0 0 0 0 0 9.9700 0.6803 1.2529 H 0 0 0 0 0 0 8.3112 2.0103 1.5709 H 0 0 0 0 0 0 7.0022 2.2253 2.7335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00636887 > 3.652 > 0.000109623 > 1 > ZINC00636887-125 $$$$ ZINC00642493 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.0493 6.5091 3.0132 C 0 0 0 0 0 0 2.8054 5.8261 1.6756 C 0 0 0 0 0 0 2.8600 4.4816 1.4575 C 0 0 0 0 0 0 2.5961 3.9092 0.0526 C 0 0 2 0 0 0 3.5022 3.3739 -0.2332 H 0 0 0 0 0 0 2.4312 4.9543 -0.9688 N 0 0 0 0 0 0 2.2942 4.7204 -2.3321 C 0 0 0 0 0 0 2.1308 5.8502 -3.0394 C 0 0 0 0 0 0 2.1212 7.3082 -2.0729 S 0 0 0 0 0 0 2.3926 6.2968 -0.5951 C 0 0 0 0 0 0 2.5436 6.7097 0.6197 N 0 0 0 0 0 0 1.9567 5.9445 -4.4506 C 0 0 0 0 0 0 1.8068 5.9814 -5.5980 N 0 0 0 0 0 0 2.3086 3.4616 -2.9131 N 0 0 0 0 0 0 1.4371 2.9121 0.0373 C 0 0 0 0 0 0 1.6762 1.5443 -0.2089 C 0 0 0 0 0 0 0.6040 0.6328 -0.2361 C 0 0 0 0 0 0 -0.7188 1.0659 -0.0188 C 0 0 0 0 0 0 -0.9551 2.4408 0.2298 C 0 0 0 0 0 0 0.1163 3.3543 0.2570 C 0 0 0 0 0 0 -1.7038 0.1043 -0.0647 O 0 0 0 0 0 0 -3.0432 0.5060 0.1831 C 0 0 0 0 0 0 3.1659 3.5043 2.5455 C 0 0 0 0 0 0 2.9184 3.6796 3.7402 O 0 0 0 0 0 0 3.7292 2.3732 2.0767 O 0 0 0 0 0 0 4.0275 1.3217 2.9790 C 0 0 0 0 0 0 4.0008 6.1958 3.4435 H 0 0 0 0 0 0 3.0766 7.5942 2.9058 H 0 0 0 0 0 0 2.2525 6.2657 3.7166 H 0 0 0 0 0 0 2.0565 3.3304 -3.8849 H 0 0 0 0 0 0 2.0966 2.6593 -2.3313 H 0 0 0 0 0 0 2.6831 1.1855 -0.3679 H 0 0 0 0 0 0 0.7940 -0.4146 -0.4207 H 0 0 0 0 0 0 -1.9497 2.8216 0.4039 H 0 0 0 0 0 0 -0.0776 4.4006 0.4483 H 0 0 0 0 0 0 -3.6963 -0.3647 0.1256 H 0 0 0 0 0 0 -3.1530 0.9349 1.1800 H 0 0 0 0 0 0 -3.3876 1.2256 -0.5608 H 0 0 0 0 0 0 4.4746 0.4856 2.4417 H 0 0 0 0 0 0 4.7318 1.6529 3.7433 H 0 0 0 0 0 0 3.1216 0.9655 3.4714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 3 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00642493 > 4_R_6_3_15_5 > 46.2167 > 9.26023e-05 > 1 > 4_R_6_3_15_5 > 4_R_6_3_15_5 > ZINC00642493-126 $$$$ ZINC00642494 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.2997 4.5321 0.1095 C 0 0 0 0 0 0 -0.9550 3.8240 0.0335 C 0 0 0 0 0 0 0.2524 4.4416 -0.1042 C 0 0 0 0 0 0 1.5485 3.6127 -0.1661 C 0 0 1 0 0 0 2.1628 3.9450 0.6715 H 0 0 0 0 0 0 1.3221 2.1791 0.0710 N 0 0 0 0 0 0 2.3245 1.2226 0.1819 C 0 0 0 0 0 0 1.8420 -0.0165 0.3699 C 0 0 0 0 0 0 0.0958 -0.1087 0.4151 S 0 0 0 0 0 0 0.0232 1.6872 0.1914 C 0 0 0 0 0 0 -1.0331 2.4301 0.1563 N 0 0 0 0 0 0 2.6100 -1.2084 0.5127 C 0 0 0 0 0 0 3.2660 -2.1570 0.6137 N 0 0 0 0 0 0 3.6803 1.4995 0.0960 N 0 0 0 0 0 0 2.3369 3.8580 -1.4529 C 0 0 0 0 0 0 1.8301 3.4153 -2.6922 C 0 0 0 0 0 0 2.5601 3.6273 -3.8776 C 0 0 0 0 0 0 3.8131 4.2881 -3.8395 C 0 0 0 0 0 0 4.3112 4.7279 -2.5974 C 0 0 0 0 0 0 3.5828 4.5173 -1.4114 C 0 0 0 0 0 0 4.5942 4.5366 -4.9463 O 0 0 0 0 0 0 4.1027 4.1338 -6.2163 C 0 0 0 0 0 0 0.3869 5.9261 -0.2077 C 0 0 0 0 0 0 -0.4737 6.6815 -0.6637 O 0 0 0 0 0 0 1.5820 6.3657 0.2338 O 0 0 0 0 0 0 1.8871 7.7471 0.1487 C 0 0 0 0 0 0 -2.5395 4.9989 -0.8462 H 0 0 0 0 0 0 -3.1030 3.8341 0.3484 H 0 0 0 0 0 0 -2.2917 5.3028 0.8807 H 0 0 0 0 0 0 4.3639 0.7554 0.0327 H 0 0 0 0 0 0 3.9700 2.3518 -0.3697 H 0 0 0 0 0 0 0.8752 2.9103 -2.7351 H 0 0 0 0 0 0 2.1350 3.2733 -4.8041 H 0 0 0 0 0 0 5.2630 5.2377 -2.5596 H 0 0 0 0 0 0 3.9814 4.8738 -0.4723 H 0 0 0 0 0 0 4.8233 4.4115 -6.9855 H 0 0 0 0 0 0 3.9674 3.0526 -6.2668 H 0 0 0 0 0 0 3.1599 4.6284 -6.4543 H 0 0 0 0 0 0 1.8624 8.0859 -0.8880 H 0 0 0 0 0 0 1.1752 8.3391 0.7254 H 0 0 0 0 0 0 2.8855 7.9330 0.5441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 3 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00642494 > 4_S_6_3_15_5 > 46.2166 > 8.79805e-05 > 1 > 4_S_6_3_15_5 > 4_S_6_3_15_5 > ZINC00642494-127 $$$$ ZINC00642598 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 10.6551 2.6551 -0.1547 C 0 0 0 0 0 0 11.1998 1.3588 -0.1071 C 0 0 0 0 0 0 10.3482 0.2376 -0.0684 C 0 0 0 0 0 0 8.9427 0.3973 -0.0773 C 0 0 0 0 0 0 8.4056 1.7082 -0.1247 C 0 0 0 0 0 0 9.2588 2.8288 -0.1633 C 0 0 0 0 0 0 8.0752 -0.8173 -0.0345 C 0 0 0 0 0 0 8.5323 -1.9600 0.0245 O 0 0 0 0 0 0 6.5606 -0.5937 -0.0627 C 0 0 0 0 0 0 5.5998 -2.1387 -0.0481 S 0 0 0 0 0 0 3.9024 -1.4632 -0.0338 C 0 0 0 0 0 0 3.6377 -0.1855 -0.0154 N 0 0 0 0 0 0 2.2951 0.1159 0.0103 C 0 0 0 0 0 0 1.2385 -0.7558 0.0253 C 0 0 0 0 0 0 -0.0414 -0.1152 0.0564 C 0 0 0 0 0 0 0.0780 1.2526 0.0592 C 0 0 0 0 0 0 1.7439 1.7683 0.0228 S 0 0 0 0 0 0 -1.0585 2.2203 0.0818 C 0 0 0 0 0 0 -2.3866 1.5424 -0.2992 C 0 0 0 0 0 0 -2.5418 0.1736 0.3930 C 0 0 0 0 0 0 -1.3867 -0.7943 0.0571 C 0 0 0 0 0 0 1.5685 -2.2065 -0.0002 C 0 0 0 0 0 0 0.7047 -3.0892 0.0111 O 0 0 0 0 0 0 2.8992 -2.4789 -0.0366 N 0 0 0 0 0 0 3.2580 -3.8350 -0.0839 N 0 0 0 0 0 0 11.3085 3.5154 -0.1843 H 0 0 0 0 0 0 12.2719 1.2226 -0.1001 H 0 0 0 0 0 0 10.7825 -0.7526 -0.0320 H 0 0 0 0 0 0 7.3400 1.8840 -0.1319 H 0 0 0 0 0 0 8.8416 3.8252 -0.1994 H 0 0 0 0 0 0 6.2999 -0.0291 -0.9576 H 0 0 0 0 0 0 6.2770 0.0043 0.8031 H 0 0 0 0 0 0 -1.1398 2.6421 1.0841 H 0 0 0 0 0 0 -0.8576 3.0559 -0.5897 H 0 0 0 0 0 0 -2.4110 1.3886 -1.3790 H 0 0 0 0 0 0 -3.2260 2.1967 -0.0619 H 0 0 0 0 0 0 -3.4987 -0.2836 0.1396 H 0 0 0 0 0 0 -2.5582 0.3376 1.4713 H 0 0 0 0 0 0 -1.5633 -1.2325 -0.9258 H 0 0 0 0 0 0 -1.3997 -1.6265 0.7619 H 0 0 0 0 0 0 3.7025 -4.0911 0.7948 H 0 0 0 0 0 0 2.3936 -4.3717 -0.1691 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00642598 > 26.6748 > 7.94402e-05 > 1 > ZINC00642598-128 $$$$ ZINC00642632 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.4837 -0.5241 0.0582 C 0 0 0 0 0 0 -0.0808 0.0594 -0.0215 C 0 0 0 0 0 0 1.0706 -0.6672 -0.0905 C 0 0 0 0 0 0 2.4348 0.0426 -0.1652 C 0 0 2 0 0 0 3.0056 -0.3006 0.6984 H 0 0 0 0 0 0 2.3306 1.4995 0.0005 N 0 0 0 0 0 0 3.4111 2.3681 0.0978 C 0 0 0 0 0 0 3.0362 3.6538 0.1976 C 0 0 0 0 0 0 1.3046 3.9019 0.1704 S 0 0 0 0 0 0 1.0779 2.1091 0.0470 C 0 0 0 0 0 0 -0.0388 1.4600 0.0176 N 0 0 0 0 0 0 3.9033 4.7795 0.3047 C 0 0 0 0 0 0 4.6381 5.6712 0.3793 N 0 0 0 0 0 0 4.7385 1.9675 0.0833 N 0 0 0 0 0 0 3.2155 -0.3300 -1.4250 C 0 0 0 0 0 0 2.7598 0.0860 -2.6928 C 0 0 0 0 0 0 3.4887 -0.2508 -3.8478 C 0 0 0 0 0 0 4.6749 -1.0027 -3.7431 C 0 0 0 0 0 0 5.1431 -1.4283 -2.4752 C 0 0 0 0 0 0 4.4038 -1.0844 -1.3268 C 0 0 0 0 0 0 6.2897 -2.1648 -2.2768 O 0 0 0 0 0 0 7.0376 -2.5583 -3.4182 C 0 0 0 0 0 0 1.0794 -2.1616 -0.1045 C 0 0 0 0 0 0 0.1610 -2.8684 -0.5245 O 0 0 0 0 0 0 2.2309 -2.6726 0.3737 O 0 0 0 0 0 0 2.4256 -4.0763 0.3632 C 0 0 0 0 0 0 -2.2281 0.2540 0.2315 H 0 0 0 0 0 0 -1.7411 -1.0272 -0.8743 H 0 0 0 0 0 0 -1.5612 -1.2430 0.8741 H 0 0 0 0 0 0 4.9717 1.0593 -0.3012 H 0 0 0 0 0 0 5.4921 2.6401 0.0152 H 0 0 0 0 0 0 1.8492 0.6630 -2.7794 H 0 0 0 0 0 0 3.1359 0.0678 -4.8181 H 0 0 0 0 0 0 5.2056 -1.2413 -4.6519 H 0 0 0 0 0 0 4.7546 -1.4172 -0.3604 H 0 0 0 0 0 0 7.4124 -1.6933 -3.9668 H 0 0 0 0 0 0 7.8994 -3.1443 -3.0992 H 0 0 0 0 0 0 6.4444 -3.1826 -4.0879 H 0 0 0 0 0 0 3.4040 -4.3193 0.7772 H 0 0 0 0 0 0 1.6657 -4.5792 0.9628 H 0 0 0 0 0 0 2.3801 -4.4657 -0.6548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 3 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00642632 > 4_R_6_3_15_5 > 45.3601 > 0.00016925 > 1 > 4_R_6_3_15_5 > 4_R_6_3_15_5 > ZINC00642632-129 $$$$ ZINC00642633 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.1201 7.5678 0.1731 C 0 0 0 0 0 0 -0.2971 6.2937 0.0532 C 0 0 0 0 0 0 1.0576 6.2429 -0.0911 C 0 0 0 0 0 0 1.7777 4.8865 -0.1999 C 0 0 1 0 0 0 2.4895 4.8513 0.6256 H 0 0 0 0 0 0 0.8800 3.7437 0.0211 N 0 0 0 0 0 0 1.2864 2.4171 0.1019 C 0 0 0 0 0 0 0.2584 1.5682 0.2628 C 0 0 0 0 0 0 -1.3101 2.3410 0.3195 S 0 0 0 0 0 0 -0.4935 3.9481 0.1432 C 0 0 0 0 0 0 -1.0497 5.1142 0.1396 N 0 0 0 0 0 0 0.3446 0.1500 0.3716 C 0 0 0 0 0 0 0.4518 -1.0006 0.4454 N 0 0 0 0 0 0 2.6055 1.9982 0.0158 N 0 0 0 0 0 0 2.5612 4.7476 -1.5047 C 0 0 0 0 0 0 1.8807 4.6559 -2.7361 C 0 0 0 0 0 0 2.6070 4.5171 -3.9328 C 0 0 0 0 0 0 4.0143 4.4684 -3.9060 C 0 0 0 0 0 0 4.7104 4.5608 -2.6753 C 0 0 0 0 0 0 3.9712 4.6996 -1.4846 C 0 0 0 0 0 0 6.0816 4.5221 -2.5527 O 0 0 0 0 0 0 6.8563 4.4196 -3.7385 C 0 0 0 0 0 0 1.9062 7.4713 -0.1578 C 0 0 0 0 0 0 1.5242 8.5713 -0.5621 O 0 0 0 0 0 0 3.1699 7.2450 0.2518 O 0 0 0 0 0 0 4.1208 8.2935 0.1837 C 0 0 0 0 0 0 -1.1006 8.1241 -0.7644 H 0 0 0 0 0 0 -2.1625 7.3467 0.4058 H 0 0 0 0 0 0 -0.7335 8.2085 0.9660 H 0 0 0 0 0 0 2.8437 1.0172 -0.0613 H 0 0 0 0 0 0 3.2881 2.6143 -0.4100 H 0 0 0 0 0 0 0.8002 4.6936 -2.7629 H 0 0 0 0 0 0 2.0828 4.4491 -4.8751 H 0 0 0 0 0 0 4.5356 4.3615 -4.8448 H 0 0 0 0 0 0 4.5016 4.7804 -0.5465 H 0 0 0 0 0 0 6.6473 3.4916 -4.2723 H 0 0 0 0 0 0 6.6821 5.2669 -4.4032 H 0 0 0 0 0 0 7.9147 4.4181 -3.4779 H 0 0 0 0 0 0 3.8112 9.1402 0.7977 H 0 0 0 0 0 0 5.0871 7.9435 0.5462 H 0 0 0 0 0 0 4.2462 8.6360 -0.8444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 3 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00642633 > 4_S_6_3_15_5 > 45.3601 > 5.54709e-05 > 1 > 4_S_6_3_15_5 > 4_S_6_3_15_5 > ZINC00642633-130 $$$$ ZINC00644449 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.7510 -6.8628 2.1384 C 0 0 0 0 0 0 -4.8745 -6.4539 0.9726 C 0 0 0 0 0 0 -5.1765 -6.8999 -0.3305 C 0 0 0 0 0 0 -4.3602 -6.5229 -1.4167 C 0 0 0 0 0 0 -3.2372 -5.6994 -1.1958 C 0 0 0 0 0 0 -2.9350 -5.2443 0.1041 C 0 0 0 0 0 0 -3.7503 -5.6305 1.1879 C 0 0 0 0 0 0 -1.8376 -4.4452 0.3172 O 0 0 0 0 0 0 -1.9525 -3.0722 0.2528 C 0 0 0 0 0 0 -0.8305 -2.2746 0.4713 C 0 0 0 0 0 0 -0.9998 -0.8782 0.3945 C 0 0 0 0 0 0 -2.2139 -0.3635 0.1183 N 0 0 0 0 0 0 -3.2038 -1.2157 -0.0701 C 0 0 0 0 0 0 -3.1499 -2.5320 -0.0205 N 0 0 0 0 0 0 -4.7832 -0.4761 -0.4315 S 0 0 0 0 0 0 -5.8493 -1.9363 -0.6187 C 0 0 0 0 0 0 0.1262 -0.0134 0.6119 N 0 0 0 0 0 0 0.2359 1.3848 0.5951 C 0 0 0 0 0 0 1.5386 1.7127 0.8660 C 0 0 0 0 0 0 2.1688 0.4538 1.0380 C 0 0 0 0 0 0 1.3384 -0.5606 0.8886 N 0 0 0 0 0 0 2.1511 2.9860 0.9610 C 0 0 0 0 0 0 2.6539 4.0258 1.0392 N 0 0 0 0 0 0 -0.8521 2.2163 0.3369 N 0 0 0 0 0 0 -4.6848 -7.0060 -2.8151 C 0 0 0 0 0 0 -5.3852 -7.7921 2.5758 H 0 0 0 0 0 0 -5.7524 -6.0951 2.9127 H 0 0 0 0 0 0 -6.7813 -7.0163 1.8163 H 0 0 0 0 0 0 -6.0352 -7.5348 -0.4969 H 0 0 0 0 0 0 -2.6060 -5.4070 -2.0220 H 0 0 0 0 0 0 -3.5110 -5.2855 2.1830 H 0 0 0 0 0 0 0.1269 -2.7231 0.6903 H 0 0 0 0 0 0 -6.8697 -1.6318 -0.8472 H 0 0 0 0 0 0 -5.4877 -2.5721 -1.4274 H 0 0 0 0 0 0 -5.8597 -2.5221 0.3008 H 0 0 0 0 0 0 3.2049 0.2488 1.2669 H 0 0 0 0 0 0 -1.7561 1.7849 0.1547 H 0 0 0 0 0 0 -0.8480 3.2256 0.3086 H 0 0 0 0 0 0 -4.1827 -7.9535 -3.0115 H 0 0 0 0 0 0 -5.7582 -7.1537 -2.9371 H 0 0 0 0 0 0 -4.3587 -6.2822 -3.5627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 22 23 3 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00644449 > -76.6293 > 7.46631e-05 > 1 > ZINC00644449-131 $$$$ ZINC00657085 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.6437 -6.8552 -1.0739 C 0 0 0 0 0 0 0.4044 -6.4348 -0.2715 C 0 0 0 0 0 0 -0.0071 -4.9649 -0.4886 C 0 0 1 0 0 0 -0.1364 -4.8013 -1.5600 H 0 0 0 0 0 0 -1.3680 -4.6657 0.1757 C 0 0 0 0 0 0 -1.8602 -3.2252 -0.0729 C 0 0 0 0 0 0 -0.7714 -2.1905 0.0928 C 0 0 0 0 0 0 0.5445 -2.5737 0.1076 C 0 0 0 0 0 0 1.6187 -1.2161 0.2022 S 0 0 0 0 0 0 0.2828 -0.0826 0.2118 C 0 0 0 0 0 0 -0.9255 -0.7585 0.1819 C 0 0 0 0 0 0 -2.2335 -0.0248 0.1923 C 0 0 0 0 0 0 -2.4079 1.0488 -0.3763 O 0 0 0 0 0 0 -3.1832 -0.5427 0.9596 N 0 0 0 0 0 0 0.4385 1.2699 0.2122 N 0 0 0 0 0 0 1.5022 2.0155 0.5526 C 0 0 0 0 0 0 2.5901 1.5726 0.9169 O 0 0 0 0 0 0 1.2974 3.4966 0.4041 C 0 0 0 0 0 0 0.0187 4.0889 0.6178 C 0 0 0 0 0 0 -0.1656 5.4852 0.4901 C 0 0 0 0 0 0 0.9516 6.2655 0.1567 C 0 0 0 0 0 0 2.1949 5.7022 -0.0385 C 0 0 0 0 0 0 2.4052 4.3199 0.0819 C 0 0 0 0 0 0 3.0917 6.6743 -0.3416 O 0 0 0 0 0 0 2.3701 7.8791 -0.3305 C 0 0 0 0 0 0 1.0276 7.6090 -0.0174 O 0 0 0 0 0 0 1.0624 -3.9711 0.0136 C 0 0 0 0 0 0 1.8513 -7.9167 -0.9361 H 0 0 0 0 0 0 1.5017 -6.6828 -2.1413 H 0 0 0 0 0 0 2.5325 -6.3074 -0.7603 H 0 0 0 0 0 0 0.5768 -6.6215 0.7894 H 0 0 0 0 0 0 -0.4230 -7.0845 -0.5601 H 0 0 0 0 0 0 -1.2656 -4.8193 1.2510 H 0 0 0 0 0 0 -2.1269 -5.3728 -0.1614 H 0 0 0 0 0 0 -2.7005 -3.0419 0.5927 H 0 0 0 0 0 0 -2.2579 -3.1595 -1.0865 H 0 0 0 0 0 0 -2.9881 -1.3709 1.4968 H 0 0 0 0 0 0 -4.0599 -0.0523 1.0288 H 0 0 0 0 0 0 -0.3798 1.7935 -0.0683 H 0 0 0 0 0 0 -0.8329 3.4812 0.8890 H 0 0 0 0 0 0 -1.1315 5.9416 0.6477 H 0 0 0 0 0 0 3.3885 3.8973 -0.0685 H 0 0 0 0 0 0 2.7926 8.5506 0.4178 H 0 0 0 0 0 0 2.4297 8.3495 -1.3126 H 0 0 0 0 0 0 1.9335 -3.9944 -0.6420 H 0 0 0 0 0 0 1.4148 -4.2747 1.0000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00657085 > 3_S_27_5_2_4 > 7.87357 > 5.28565e-05 > 1 > 3_S_27_5_2_4 > 3_S_27_5_2_4 > ZINC00657085-132 $$$$ ZINC00662824 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.4807 4.0911 3.0090 C 0 0 0 0 0 0 -2.5241 5.0971 2.7064 O 0 0 0 0 0 0 -1.1955 4.7412 2.5766 C 0 0 0 0 0 0 -0.7270 3.4124 2.7493 C 0 0 0 0 0 0 0.6469 3.0946 2.6088 C 0 0 0 0 0 0 1.5538 4.1279 2.3017 C 0 0 0 0 0 0 1.1026 5.4460 2.1292 C 0 0 0 0 0 0 -0.2685 5.7616 2.2475 C 0 0 0 0 0 0 -0.7322 7.1558 2.0729 C 0 0 0 0 0 0 -0.3980 7.9628 1.1230 N 0 0 0 0 0 0 0.3447 7.5157 0.0775 N 0 0 0 0 0 0 0.7970 8.2842 -0.9239 C 0 0 0 0 0 0 0.6567 9.5054 -0.9735 O 0 0 0 0 0 0 1.5964 7.5595 -1.9653 C 0 0 0 0 0 0 1.2988 6.2209 -2.3131 C 0 0 0 0 0 0 2.0583 5.5561 -3.2922 C 0 0 0 0 0 0 3.1118 6.2282 -3.9436 C 0 0 0 0 0 0 3.3989 7.5680 -3.6189 C 0 0 0 0 0 0 2.6417 8.2323 -2.6350 C 0 0 0 0 0 0 4.4126 8.2153 -4.2619 O 0 0 0 0 0 0 1.7603 4.2612 -3.5992 O 0 0 0 0 0 0 3.5244 3.7306 2.1032 Br 0 0 0 0 0 0 1.1670 1.8264 2.7598 O 0 0 0 0 0 0 0.2810 0.7551 3.0476 C 0 0 0 0 0 0 -3.5139 3.3245 2.2336 H 0 0 0 0 0 0 -3.2786 3.6245 3.9740 H 0 0 0 0 0 0 -4.4709 4.5435 3.0648 H 0 0 0 0 0 0 -1.4247 2.6293 2.9927 H 0 0 0 0 0 0 1.8276 6.2188 1.9180 H 0 0 0 0 0 0 -1.4335 7.5293 2.8203 H 0 0 0 0 0 0 0.5442 6.5284 0.0609 H 0 0 0 0 0 0 0.4821 5.6922 -1.8434 H 0 0 0 0 0 0 3.7027 5.7311 -4.6986 H 0 0 0 0 0 0 2.8539 9.2618 -2.3810 H 0 0 0 0 0 0 4.5082 9.1195 -4.0030 H 0 0 0 0 0 0 2.3150 3.8966 -4.2725 H 0 0 0 0 0 0 0.8508 -0.1714 3.1198 H 0 0 0 0 0 0 -0.4590 0.6249 2.2568 H 0 0 0 0 0 0 -0.2277 0.9029 4.0011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00662824 > 18.8118 > 8.17639e-05 > 1 > ZINC00662824-133 $$$$ ZINC00663785 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.7432 -3.2877 3.1107 C 0 0 0 0 0 0 1.9095 -2.9071 1.9054 C 0 0 0 0 0 0 0.8110 -2.0329 2.0453 C 0 0 0 0 0 0 0.0536 -1.6647 0.9168 C 0 0 0 0 0 0 0.3938 -2.1710 -0.3525 C 0 0 0 0 0 0 1.4787 -3.0567 -0.4941 C 0 0 0 0 0 0 2.2367 -3.4237 0.6347 C 0 0 0 0 0 0 -0.5153 -1.6698 -1.7749 S 0 0 0 0 0 0 0.2795 -0.1228 -2.2960 C 0 0 0 0 0 0 0.0504 0.9398 -1.2700 C 0 0 0 0 0 0 0.9112 1.7330 -0.5611 C 0 0 0 0 0 0 0.0612 2.5246 0.2425 C 0 0 0 0 0 0 -1.2237 2.2643 0.0909 N 0 0 0 0 0 0 -1.2163 1.2881 -0.8423 N 0 0 0 0 0 0 -2.0697 0.8481 -1.1630 H 0 0 0 0 0 0 0.4817 3.4999 1.1053 O 0 0 0 0 0 0 1.8205 3.8342 1.0390 C 0 0 0 0 0 0 2.7345 3.1353 0.3053 C 0 0 0 0 0 0 2.4070 1.8725 -0.5119 C 0 0 1 0 0 0 2.7691 2.0558 -1.5242 H 0 0 0 0 0 0 3.0779 0.5787 0.0289 C 0 0 1 0 0 0 2.4508 -0.2711 -0.2352 H 0 0 0 0 0 0 4.4457 0.3080 -0.6408 C 0 0 0 0 0 0 5.2137 -0.8198 0.0636 C 0 0 0 0 0 0 5.4823 -0.4753 1.5389 C 0 0 0 0 0 0 4.2509 0.0901 2.2205 C 0 0 0 0 0 0 3.1793 0.5460 1.5501 C 0 0 0 0 0 0 4.0961 3.5656 0.2453 C 0 0 0 0 0 0 5.1885 3.9498 0.1980 N 0 0 0 0 0 0 2.1002 4.9568 1.8007 N 0 0 0 0 0 0 2.5452 -4.3210 3.3963 H 0 0 0 0 0 0 3.8052 -3.1890 2.8838 H 0 0 0 0 0 0 2.5218 -2.6470 3.9647 H 0 0 0 0 0 0 0.5501 -1.6301 3.0132 H 0 0 0 0 0 0 -0.7751 -0.9799 1.0254 H 0 0 0 0 0 0 1.7369 -3.4463 -1.4676 H 0 0 0 0 0 0 3.0748 -4.0957 0.5200 H 0 0 0 0 0 0 -0.1328 0.1872 -3.2562 H 0 0 0 0 0 0 1.3458 -0.2959 -2.4431 H 0 0 0 0 0 0 4.3000 0.0558 -1.6918 H 0 0 0 0 0 0 5.0640 1.2054 -0.6270 H 0 0 0 0 0 0 6.1553 -1.0174 -0.4499 H 0 0 0 0 0 0 4.6315 -1.7405 0.0051 H 0 0 0 0 0 0 6.2838 0.2603 1.6184 H 0 0 0 0 0 0 5.8131 -1.3663 2.0734 H 0 0 0 0 0 0 4.2589 0.1149 3.3007 H 0 0 0 0 0 0 2.3213 0.9082 2.0998 H 0 0 0 0 0 0 3.0178 5.3793 1.8612 H 0 0 0 0 0 0 1.3622 5.4396 2.2961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 3 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00663785 > 19_R_11_18_21_20 > 21_S_19_27_23_22 > 43.9569 > 7.41913e-05 > 1 > 19_R_11_18_21_20 > 21_S_19_27_23_22 > 19_R_11_18_21_20 > 21_S_19_27_23_22 > ZINC00663785-134 $$$$ ZINC00668601 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.7934 -2.4535 4.8392 C 0 0 0 0 0 0 -5.7641 -1.4771 4.7937 O 0 0 0 0 0 0 -5.6953 -0.5356 5.8011 C 0 0 0 0 0 0 -6.7247 -0.3697 6.7641 C 0 0 0 0 0 0 -6.6322 0.6225 7.7575 C 0 0 0 0 0 0 -5.5105 1.4664 7.8067 C 0 0 0 0 0 0 -4.4820 1.3144 6.8600 C 0 0 0 0 0 0 -4.5637 0.3224 5.8537 C 0 0 0 0 0 0 -3.4291 0.1819 4.8753 C 0 0 0 0 0 0 -2.9146 -0.9121 4.6452 O 0 0 0 0 0 0 -3.0382 1.3471 4.3317 N 0 0 0 0 0 0 -2.0772 1.5958 3.3996 C 0 0 0 0 0 0 -1.4957 2.8216 3.1346 C 0 0 0 0 0 0 -0.5792 2.8070 2.0134 C 0 0 0 0 0 0 -0.4179 1.5295 1.5114 C 0 0 0 0 0 0 -1.4351 0.3807 2.3261 S 0 0 0 0 0 0 0.4093 1.0330 0.3671 C 0 0 0 0 0 0 -0.2187 1.2820 -1.0210 C 0 0 0 0 0 0 -1.0790 2.5570 -1.1568 C 0 0 0 0 0 0 -0.3092 3.8892 -1.1188 C 0 0 0 0 0 0 0.6692 4.1018 0.0541 C 0 0 0 0 0 0 0.0802 4.0752 1.4831 C 0 0 0 0 0 0 -1.8519 4.0337 3.9456 C 0 0 0 0 0 0 -2.9878 4.2700 4.3453 O 0 0 0 0 0 0 -0.8339 4.8016 4.3134 N 0 0 0 0 0 0 -6.7795 -3.0063 5.7795 H 0 0 0 0 0 0 -7.7760 -2.0026 4.6959 H 0 0 0 0 0 0 -6.6405 -3.1712 4.0334 H 0 0 0 0 0 0 -7.6070 -0.9903 6.7587 H 0 0 0 0 0 0 -7.4252 0.7353 8.4823 H 0 0 0 0 0 0 -5.4365 2.2262 8.5715 H 0 0 0 0 0 0 -3.6172 1.9600 6.9184 H 0 0 0 0 0 0 -3.5362 2.1617 4.6653 H 0 0 0 0 0 0 0.5633 -0.0413 0.4781 H 0 0 0 0 0 0 1.4174 1.4336 0.4317 H 0 0 0 0 0 0 0.5492 1.2437 -1.7942 H 0 0 0 0 0 0 -0.8827 0.4412 -1.2270 H 0 0 0 0 0 0 -1.6078 2.5074 -2.1095 H 0 0 0 0 0 0 -1.8729 2.5623 -0.4095 H 0 0 0 0 0 0 0.2534 3.9860 -2.0483 H 0 0 0 0 0 0 -1.0327 4.7054 -1.1303 H 0 0 0 0 0 0 1.5285 3.4447 -0.0355 H 0 0 0 0 0 0 1.1037 5.0926 -0.0845 H 0 0 0 0 0 0 0.8857 4.3560 2.1612 H 0 0 0 0 0 0 -0.6383 4.8943 1.5296 H 0 0 0 0 0 0 0.1020 4.5392 4.0532 H 0 0 0 0 0 0 -1.0258 5.5990 4.8974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00668601 > 18.2488 > 7.08095e-05 > 1 > ZINC00668601-135 $$$$ ZINC00668724 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 9.4669 -5.2417 3.0550 C 0 0 0 0 0 0 10.3768 -6.1996 3.5584 C 0 0 0 0 0 0 11.7403 -6.0141 3.2882 C 0 0 0 0 0 0 12.1897 -4.9364 2.5564 C 0 0 0 0 0 0 11.3059 -3.9726 2.0462 C 0 0 0 0 0 0 9.9197 -4.1244 2.2974 C 0 0 0 0 0 0 8.9984 -3.1070 1.7603 C 0 0 0 0 0 0 7.6594 -3.0748 1.9157 C 0 0 0 0 0 0 6.8753 -2.0040 1.3241 C 0 0 0 0 0 0 7.3403 -1.0786 0.6602 O 0 0 0 0 0 0 5.5740 -2.1473 1.6255 N 0 0 0 0 0 0 4.4993 -1.4014 1.2436 C 0 0 0 0 0 0 3.2348 -1.4594 1.8008 C 0 0 0 0 0 0 2.2646 -0.6252 1.1274 C 0 0 0 0 0 0 2.8369 0.1133 0.1133 C 0 0 0 0 0 0 4.5299 -0.2351 -0.0574 S 0 0 0 0 0 0 2.2213 1.1348 -0.7942 C 0 0 0 0 0 0 1.1522 1.9953 -0.1097 C 0 0 0 0 0 0 -0.2130 1.2968 0.0021 C 0 0 0 0 0 0 -0.1458 -0.2068 0.3249 C 0 0 0 0 0 0 0.7926 -0.5671 1.4878 C 0 0 0 0 0 0 2.9443 -2.3466 2.9756 C 0 0 0 0 0 0 3.4438 -3.4582 3.1221 O 0 0 0 0 0 0 2.1888 -1.8130 3.9275 N 0 0 0 0 0 0 13.5408 -4.9959 2.4426 O 0 0 0 0 0 0 13.9330 -6.1560 3.1306 C 0 0 0 0 0 0 12.7933 -6.7857 3.6579 O 0 0 0 0 0 0 8.4181 -5.3847 3.2616 H 0 0 0 0 0 0 10.0374 -7.0486 4.1326 H 0 0 0 0 0 0 11.6862 -3.1379 1.4761 H 0 0 0 0 0 0 9.4652 -2.3168 1.1860 H 0 0 0 0 0 0 7.1590 -3.8448 2.4807 H 0 0 0 0 0 0 5.3444 -2.9268 2.2274 H 0 0 0 0 0 0 3.0094 1.7968 -1.1560 H 0 0 0 0 0 0 1.8157 0.6518 -1.6838 H 0 0 0 0 0 0 1.0150 2.9166 -0.6772 H 0 0 0 0 0 0 1.5092 2.3051 0.8736 H 0 0 0 0 0 0 -0.7552 1.4189 -0.9366 H 0 0 0 0 0 0 -0.8093 1.8110 0.7569 H 0 0 0 0 0 0 -1.1560 -0.5318 0.5769 H 0 0 0 0 0 0 0.1289 -0.7825 -0.5604 H 0 0 0 0 0 0 0.6298 0.1262 2.3133 H 0 0 0 0 0 0 0.4707 -1.5444 1.8484 H 0 0 0 0 0 0 1.8644 -0.8656 3.8270 H 0 0 0 0 0 0 2.0103 -2.3566 4.7560 H 0 0 0 0 0 0 14.4408 -6.8341 2.4437 H 0 0 0 0 0 0 14.6115 -5.8884 3.9414 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00668724 > 5.46222 > 5.70841e-05 > 1 > ZINC00668724-136 $$$$ ZINC00668872 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -5.3302 -0.1853 5.7214 C 0 0 0 0 0 0 -3.8653 0.1912 5.8926 C 0 0 0 0 0 0 -3.4811 0.8402 7.0868 C 0 0 0 0 0 0 -2.1445 1.2224 7.2991 C 0 0 0 0 0 0 -1.1753 0.9545 6.3178 C 0 0 0 0 0 0 -1.5457 0.3060 5.1252 C 0 0 0 0 0 0 -2.8888 -0.0783 4.8912 C 0 0 0 0 0 0 -3.2326 -0.7826 3.6033 C 0 0 0 0 0 0 -3.9812 -1.7590 3.5901 O 0 0 0 0 0 0 -2.6615 -0.2360 2.5175 N 0 0 0 0 0 0 -2.7603 -0.5880 1.2058 C 0 0 0 0 0 0 -1.9009 -0.2001 0.1931 C 0 0 0 0 0 0 -2.3168 -0.6445 -1.1189 C 0 0 0 0 0 0 -3.4383 -1.4466 -1.0638 C 0 0 0 0 0 0 -4.0413 -1.5901 0.5651 S 0 0 0 0 0 0 -4.1593 -2.1639 -2.1277 C 0 0 0 0 0 0 -3.7202 -2.2657 -3.2742 O 0 0 0 0 0 0 -5.3331 -2.6948 -1.7200 O 0 0 0 0 0 0 -6.1640 -3.4163 -2.6189 C 0 0 0 0 0 0 -5.8433 -4.9147 -2.5203 C 0 0 0 0 0 0 -7.6214 -3.1160 -2.2484 C 0 0 0 0 0 0 -1.6336 -0.2784 -2.4157 C 0 0 0 0 0 0 -0.6825 0.6284 0.4816 C 0 0 0 0 0 0 -0.6501 1.5072 1.3373 O 0 0 0 0 0 0 0.4183 0.2793 -0.1723 N 0 0 0 0 0 0 -5.4510 -1.2681 5.7705 H 0 0 0 0 0 0 -5.9516 0.2555 6.5009 H 0 0 0 0 0 0 -5.7124 0.1607 4.7607 H 0 0 0 0 0 0 -4.2146 1.0501 7.8519 H 0 0 0 0 0 0 -1.8634 1.7179 8.2170 H 0 0 0 0 0 0 -0.1466 1.2415 6.4814 H 0 0 0 0 0 0 -0.7806 0.0957 4.3913 H 0 0 0 0 0 0 -2.0541 0.5504 2.7092 H 0 0 0 0 0 0 -6.0009 -3.0801 -3.6443 H 0 0 0 0 0 0 -6.4806 -5.4968 -3.1861 H 0 0 0 0 0 0 -4.8083 -5.1126 -2.8004 H 0 0 0 0 0 0 -5.9905 -5.2854 -1.5054 H 0 0 0 0 0 0 -7.8311 -2.0490 -2.3280 H 0 0 0 0 0 0 -8.3114 -3.6389 -2.9109 H 0 0 0 0 0 0 -7.8412 -3.4221 -1.2251 H 0 0 0 0 0 0 -0.9668 -1.0724 -2.7523 H 0 0 0 0 0 0 -2.3559 -0.1007 -3.2128 H 0 0 0 0 0 0 -1.0577 0.6432 -2.3414 H 0 0 0 0 0 0 0.3876 -0.4941 -0.8161 H 0 0 0 0 0 0 1.2697 0.7792 0.0253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00668872 > 2.34886 > 0.00014232 > 1 > ZINC00668872-137 $$$$ ZINC00669214 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.4670 2.1071 -0.0565 C 0 0 0 0 0 0 0.0248 1.5683 0.0639 C 0 0 0 0 0 0 -0.7576 2.0998 -1.1561 C 0 0 0 0 0 0 -0.6071 2.1534 1.3452 C 0 0 0 0 0 0 0.0301 0.0017 0.0644 C 0 0 1 0 0 0 0.5933 -0.3085 -0.8177 H 0 0 0 0 0 0 0.7672 -0.6355 1.2726 C 0 0 0 0 0 0 0.9163 -2.1636 1.1414 C 0 0 0 0 0 0 -0.3716 -2.8381 0.7454 C 0 0 0 0 0 0 -1.3879 -2.1067 0.1917 C 0 0 0 0 0 0 -2.7804 -3.0834 -0.1452 S 0 0 0 0 0 0 -2.0007 -4.5235 0.4825 C 0 0 0 0 0 0 -0.7072 -4.2331 0.8836 C 0 0 0 0 0 0 0.2054 -5.2873 1.4370 C 0 0 0 0 0 0 -0.1930 -6.2454 2.0924 O 0 0 0 0 0 0 1.4811 -5.1936 1.0845 N 0 0 0 0 0 0 -2.6038 -5.7418 0.5732 N 0 0 0 0 0 0 -3.7382 -6.1871 0.0040 C 0 0 0 0 0 0 -4.4892 -5.5094 -0.6949 O 0 0 0 0 0 0 -4.1095 -7.6046 0.3283 C 0 0 0 0 0 0 -5.4642 -7.9798 0.4193 C 0 0 0 0 0 0 -5.7844 -9.3215 0.6984 C 0 0 0 0 0 0 -4.7362 -10.2421 0.8620 C 0 0 0 0 0 0 -3.4374 -9.9018 0.7597 N 0 0 0 0 0 0 -3.1378 -8.6141 0.4914 C 0 0 0 0 0 0 -1.3739 -0.6404 -0.0954 C 0 0 0 0 0 0 1.9821 1.6848 -0.9200 H 0 0 0 0 0 0 1.4766 3.1914 -0.1749 H 0 0 0 0 0 0 2.0676 1.8906 0.8261 H 0 0 0 0 0 0 -1.8208 1.8657 -1.0962 H 0 0 0 0 0 0 -0.6841 3.1851 -1.2363 H 0 0 0 0 0 0 -0.3782 1.6796 -2.0884 H 0 0 0 0 0 0 -0.0536 1.8706 2.2404 H 0 0 0 0 0 0 -0.6173 3.2436 1.3140 H 0 0 0 0 0 0 -1.6393 1.8328 1.4815 H 0 0 0 0 0 0 1.7557 -0.2036 1.4172 H 0 0 0 0 0 0 0.2041 -0.4246 2.1822 H 0 0 0 0 0 0 1.6818 -2.3735 0.3943 H 0 0 0 0 0 0 1.2865 -2.5621 2.0868 H 0 0 0 0 0 0 1.7736 -4.4499 0.4737 H 0 0 0 0 0 0 2.1146 -5.9108 1.3987 H 0 0 0 0 0 0 -2.1019 -6.4036 1.1512 H 0 0 0 0 0 0 -6.2496 -7.2501 0.2812 H 0 0 0 0 0 0 -6.8130 -9.6398 0.7807 H 0 0 0 0 0 0 -4.9459 -11.2798 1.0759 H 0 0 0 0 0 0 -2.0839 -8.3909 0.4071 H 0 0 0 0 0 0 -2.0865 -0.1637 0.5761 H 0 0 0 0 0 0 -1.7509 -0.4738 -1.1047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00669214 > 5_S_2_26_7_6 > -27.7681 > 0.000163843 > 1 > 5_S_2_26_7_6 > 5_S_2_26_7_6 > ZINC00669214-138 $$$$ ZINC00669215 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.0666 0.0343 -0.0584 C 0 0 0 0 0 0 0.0021 1.5767 -0.0489 C 0 0 0 0 0 0 1.4380 2.1287 -0.1787 C 0 0 0 0 0 0 -0.7971 2.0018 -1.3000 C 0 0 0 0 0 0 -0.7148 2.0815 1.2493 C 0 0 2 0 0 0 -1.7478 1.7336 1.1904 H 0 0 0 0 0 0 -0.8037 3.6262 1.3719 C 0 0 0 0 0 0 -1.6766 4.0808 2.5576 C 0 0 0 0 0 0 -1.3423 3.3528 3.8338 C 0 0 0 0 0 0 -0.6428 2.1767 3.7906 C 0 0 0 0 0 0 -0.3413 1.5433 5.3763 S 0 0 0 0 0 0 -1.1608 2.8926 6.1401 C 0 0 0 0 0 0 -1.6708 3.7505 5.1798 C 0 0 0 0 0 0 -2.4474 4.9798 5.5489 C 0 0 0 0 0 0 -2.2348 5.6289 6.5686 O 0 0 0 0 0 0 -3.4714 5.2779 4.7596 N 0 0 0 0 0 0 -1.2553 3.0660 7.4881 N 0 0 0 0 0 0 -1.0207 2.1974 8.4880 C 0 0 0 0 0 0 -0.6092 1.0482 8.3411 O 0 0 0 0 0 0 -1.2272 2.7370 9.8731 C 0 0 0 0 0 0 -0.4293 2.2778 10.9394 C 0 0 0 0 0 0 -0.6621 2.7809 12.2330 C 0 0 0 0 0 0 -1.6952 3.7152 12.4144 C 0 0 0 0 0 0 -2.4776 4.1494 11.4083 N 0 0 0 0 0 0 -2.2494 3.6624 10.1711 C 0 0 0 0 0 0 -0.1508 1.4795 2.5640 C 0 0 0 0 0 0 0.7133 -0.3549 0.7283 H 0 0 0 0 0 0 -0.9213 -0.4080 0.0761 H 0 0 0 0 0 0 0.4649 -0.3433 -1.0011 H 0 0 0 0 0 0 1.9235 1.7492 -1.0786 H 0 0 0 0 0 0 1.4535 3.2162 -0.2493 H 0 0 0 0 0 0 2.0687 1.8445 0.6629 H 0 0 0 0 0 0 -1.8378 1.6817 -1.2390 H 0 0 0 0 0 0 -0.7905 3.0804 -1.4519 H 0 0 0 0 0 0 -0.3781 1.5625 -2.2062 H 0 0 0 0 0 0 0.1999 4.0285 1.5133 H 0 0 0 0 0 0 -1.1915 4.0827 0.4631 H 0 0 0 0 0 0 -2.7224 3.9083 2.3034 H 0 0 0 0 0 0 -1.5609 5.1578 2.6854 H 0 0 0 0 0 0 -3.6843 4.6827 3.9772 H 0 0 0 0 0 0 -4.0444 6.0695 5.0035 H 0 0 0 0 0 0 -1.5612 3.9914 7.7601 H 0 0 0 0 0 0 0.3539 1.5523 10.7701 H 0 0 0 0 0 0 -0.0638 2.4538 13.0703 H 0 0 0 0 0 0 -1.9019 4.1209 13.3938 H 0 0 0 0 0 0 -2.9091 4.0307 9.3986 H 0 0 0 0 0 0 -0.4047 0.4215 2.6324 H 0 0 0 0 0 0 0.9370 1.5302 2.5671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00669215 > 5_R_2_26_7_6 > -27.7681 > 5.76857e-05 > 1 > 5_R_2_26_7_6 > 5_R_2_26_7_6 > ZINC00669215-139 $$$$ ZINC00672787 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.7353 8.1467 -0.4020 C 0 0 0 0 0 0 4.4602 9.3523 -0.5442 C 0 0 0 0 0 0 3.7693 10.5584 -0.3590 C 0 0 0 0 0 0 2.4269 10.5795 -0.0482 C 0 0 0 0 0 0 1.6861 9.3963 0.0980 C 0 0 0 0 0 0 2.3481 8.1563 -0.0816 C 0 0 0 0 0 0 1.5639 6.9183 0.0761 C 0 0 0 0 0 0 2.0257 5.6563 -0.0343 C 0 0 0 0 0 0 1.1301 4.5264 0.1464 C 0 0 0 0 0 0 -0.0700 4.6162 0.4018 O 0 0 0 0 0 0 1.7984 3.3674 0.0261 N 0 0 0 0 0 0 1.3397 2.0855 0.0768 C 0 0 0 0 0 0 2.1231 0.9522 0.2198 C 0 0 0 0 0 0 1.3668 -0.2747 0.1522 C 0 0 0 0 0 0 0.0224 -0.0474 0.0050 C 0 0 0 0 0 0 -0.3490 1.6437 -0.0838 S 0 0 0 0 0 0 -1.0392 -1.0899 -0.1139 C 0 0 0 0 0 0 -0.4481 -2.4511 -0.5105 C 0 0 0 0 0 0 0.8135 -2.7654 0.3130 C 0 0 0 0 0 0 1.9090 -1.6882 0.1578 C 0 0 0 0 0 0 3.6118 1.0424 0.3732 C 0 0 0 0 0 0 4.2997 1.8743 -0.2112 O 0 0 0 0 0 0 4.1512 0.2347 1.2764 N 0 0 0 0 0 0 2.0091 11.8649 0.0756 O 0 0 0 0 0 0 3.1398 12.6611 -0.1703 C 0 0 0 0 0 0 4.2387 11.8288 -0.4407 O 0 0 0 0 0 0 4.2661 7.2190 -0.5456 H 0 0 0 0 0 0 5.5120 9.3493 -0.7880 H 0 0 0 0 0 0 0.6352 9.4427 0.3422 H 0 0 0 0 0 0 0.5146 7.0605 0.3016 H 0 0 0 0 0 0 3.0647 5.4751 -0.2586 H 0 0 0 0 0 0 2.7952 3.4460 -0.1249 H 0 0 0 0 0 0 -1.5549 -1.1784 0.8429 H 0 0 0 0 0 0 -1.7913 -0.7823 -0.8416 H 0 0 0 0 0 0 -1.1963 -3.2359 -0.3944 H 0 0 0 0 0 0 -0.1811 -2.4315 -1.5681 H 0 0 0 0 0 0 0.5248 -2.8245 1.3633 H 0 0 0 0 0 0 1.2112 -3.7464 0.0511 H 0 0 0 0 0 0 2.6386 -1.8383 0.9507 H 0 0 0 0 0 0 2.4410 -1.8632 -0.7783 H 0 0 0 0 0 0 3.5552 -0.3711 1.8153 H 0 0 0 0 0 0 5.1421 0.2994 1.4425 H 0 0 0 0 0 0 2.9515 13.3085 -1.0275 H 0 0 0 0 0 0 3.3523 13.2749 0.7059 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00672787 > 2.74534 > 5.5497e-05 > 1 > ZINC00672787-140 $$$$ ZINC00676471 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.5163 -4.0477 -1.1632 C 0 0 0 0 0 0 -3.1838 -3.7285 -1.5622 C 0 0 0 0 0 0 -2.6112 -2.7420 -0.8009 C 0 0 0 0 0 0 -3.7105 -2.1991 0.4517 S 0 0 0 0 0 0 -4.9436 -3.3051 -0.0930 C 0 0 0 0 0 0 -1.2583 -2.1476 -0.8833 C 0 0 0 0 0 0 -0.3933 -2.7041 -1.5572 O 0 0 0 0 0 0 -1.0808 -0.9709 -0.2564 N 0 0 0 0 0 0 0.0961 -0.1827 -0.1589 C 0 0 0 0 0 0 -0.0628 1.1982 0.0924 C 0 0 0 0 0 0 1.0643 2.0354 0.2117 C 0 0 0 0 0 0 2.3552 1.4873 0.0919 C 0 0 0 0 0 0 2.5294 0.1102 -0.1361 C 0 0 0 0 0 0 1.4016 -0.7253 -0.2585 C 0 0 0 0 0 0 3.7907 2.5518 0.1983 S 0 0 0 0 0 0 3.3734 3.8827 0.6629 O 0 0 0 0 0 0 4.8635 1.8091 0.8730 O 0 0 0 0 0 0 4.2628 2.7015 -1.4458 N 0 0 2 0 0 0 3.4174 3.4212 -2.3994 C 0 0 0 0 0 0 2.6735 2.4296 -3.3160 C 0 0 0 0 0 0 1.8338 3.1712 -4.3681 C 0 0 0 0 0 0 2.6968 4.1441 -5.1882 C 0 0 0 0 0 0 3.4409 5.1319 -4.2746 C 0 0 0 0 0 0 4.2818 4.3944 -3.2201 C 0 0 0 0 0 0 -5.1019 -4.8035 -1.6675 H 0 0 0 0 0 0 -2.6852 -4.2230 -2.3839 H 0 0 0 0 0 0 -5.8990 -3.3445 0.4120 H 0 0 0 0 0 0 -1.9131 -0.5865 0.1611 H 0 0 0 0 0 0 -1.0487 1.6307 0.1841 H 0 0 0 0 0 0 0.9480 3.0947 0.3899 H 0 0 0 0 0 0 3.5269 -0.2974 -0.2129 H 0 0 0 0 0 0 1.5583 -1.7818 -0.4224 H 0 0 0 0 0 0 4.6801 1.8423 -1.7961 H 0 0 0 0 0 0 2.6838 4.0084 -1.8431 H 0 0 0 0 0 0 3.3882 1.7795 -3.8228 H 0 0 0 0 0 0 2.0231 1.7777 -2.7322 H 0 0 0 0 0 0 1.0318 3.7210 -3.8734 H 0 0 0 0 0 0 1.3504 2.4527 -5.0312 H 0 0 0 0 0 0 2.0721 4.6904 -5.8961 H 0 0 0 0 0 0 3.4174 3.5825 -5.7845 H 0 0 0 0 0 0 2.7220 5.7834 -3.7757 H 0 0 0 0 0 0 4.0818 5.7820 -4.8713 H 0 0 0 0 0 0 4.7577 5.1187 -2.5570 H 0 0 0 0 0 0 5.0895 3.8529 -3.7146 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00676471 > 2.98377 > 6.15073e-05 > 1 > 18_S_15_19_33 > 18_S_15_19_33 > ZINC00676471-141 $$$$ ZINC00687822 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -5.4576 0.6541 -0.7853 C 0 0 0 0 0 0 -4.7976 1.9215 -0.2305 C 0 0 0 0 0 0 -3.3516 1.7659 -0.1598 N 0 0 0 0 0 0 -2.5259 2.7068 0.3118 C 0 0 0 0 0 0 -2.9090 3.8031 0.7112 O 0 0 0 0 0 0 -1.0652 2.3700 0.2661 C 0 0 0 0 0 0 -0.6042 1.0642 0.5493 C 0 0 0 0 0 0 0.7771 0.7856 0.5559 C 0 0 0 0 0 0 1.7167 1.8022 0.2891 C 0 0 0 0 0 0 1.2572 3.1100 -0.0015 C 0 0 0 0 0 0 -0.1256 3.3869 -0.0059 C 0 0 0 0 0 0 2.3882 4.4773 -0.3149 S 0 0 0 0 0 0 3.4644 4.0504 -1.2198 O 0 0 0 0 0 0 1.6234 5.7044 -0.5842 O 0 0 0 0 0 0 3.1530 4.7339 1.2078 N 0 0 0 0 0 0 2.5978 4.7007 2.4324 C 0 0 0 0 0 0 1.2745 5.1502 2.6361 C 0 0 0 0 0 0 0.6763 5.0720 3.9082 C 0 0 0 0 0 0 1.4139 4.5641 4.9951 C 0 0 0 0 0 0 2.7412 4.1353 4.8055 C 0 0 0 0 0 0 3.3390 4.1994 3.5290 C 0 0 0 0 0 0 4.7686 3.7163 3.3515 C 0 0 0 0 0 0 -0.7529 5.5385 4.0965 C 0 0 0 0 0 0 3.3960 1.3983 0.3716 Cl 0 0 0 0 0 0 -5.1061 0.4296 -1.7929 H 0 0 0 0 0 0 -5.2550 -0.2109 -0.1529 H 0 0 0 0 0 0 -6.5401 0.7764 -0.8361 H 0 0 0 0 0 0 -5.1888 2.1434 0.7643 H 0 0 0 0 0 0 -5.0390 2.7783 -0.8627 H 0 0 0 0 0 0 -2.9414 0.9187 -0.5176 H 0 0 0 0 0 0 -1.3016 0.2745 0.7905 H 0 0 0 0 0 0 1.1241 -0.2109 0.7883 H 0 0 0 0 0 0 -0.4661 4.3940 -0.2038 H 0 0 0 0 0 0 4.1360 4.5244 1.1716 H 0 0 0 0 0 0 0.7038 5.5617 1.8160 H 0 0 0 0 0 0 0.9686 4.5054 5.9781 H 0 0 0 0 0 0 3.2965 3.7522 5.6491 H 0 0 0 0 0 0 5.4018 4.5270 2.9900 H 0 0 0 0 0 0 5.1881 3.3587 4.2920 H 0 0 0 0 0 0 4.8084 2.8956 2.6347 H 0 0 0 0 0 0 -0.7922 6.6276 4.1286 H 0 0 0 0 0 0 -1.3792 5.1976 3.2706 H 0 0 0 0 0 0 -1.1784 5.1519 5.0228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00687822 > -15.8319 > 0.000126847 > 1 > ZINC00687822-142 $$$$ ZINC00687824 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -5.4430 0.6109 -0.6540 C 0 0 0 0 0 0 -4.7917 1.9583 -0.3229 C 0 0 0 0 0 0 -3.3589 1.8052 -0.1128 N 0 0 0 0 0 0 -2.5450 2.8147 0.2165 C 0 0 0 0 0 0 -2.9281 3.9735 0.3493 O 0 0 0 0 0 0 -1.0931 2.4610 0.3489 C 0 0 0 0 0 0 -0.6865 1.2259 0.9036 C 0 0 0 0 0 0 0.6834 0.9310 1.0520 C 0 0 0 0 0 0 1.6654 1.8620 0.6572 C 0 0 0 0 0 0 1.2612 3.1013 0.1038 C 0 0 0 0 0 0 -0.1103 3.3967 -0.0394 C 0 0 0 0 0 0 2.4507 4.3535 -0.4071 S 0 0 0 0 0 0 3.5131 3.7377 -1.2145 O 0 0 0 0 0 0 1.7415 5.5496 -0.8859 O 0 0 0 0 0 0 3.2193 4.8259 1.0611 N 0 0 0 0 0 0 2.6629 5.0499 2.2656 C 0 0 0 0 0 0 1.3745 5.6182 2.3601 C 0 0 0 0 0 0 0.7772 5.8232 3.6145 C 0 0 0 0 0 0 1.4650 5.4636 4.7855 C 0 0 0 0 0 0 2.7586 4.9067 4.7121 C 0 0 0 0 0 0 3.3719 4.7080 3.4466 C 0 0 0 0 0 0 4.7735 4.1126 3.3407 C 0 0 0 0 0 0 3.4580 4.5302 6.0073 C 0 0 0 0 0 0 3.3260 1.4454 0.9012 Cl 0 0 0 0 0 0 -5.0262 0.1792 -1.5647 H 0 0 0 0 0 0 -5.3089 -0.1070 0.1558 H 0 0 0 0 0 0 -6.5156 0.7316 -0.8104 H 0 0 0 0 0 0 -5.2472 2.3852 0.5728 H 0 0 0 0 0 0 -4.9647 2.6687 -1.1338 H 0 0 0 0 0 0 -2.9464 0.8981 -0.2572 H 0 0 0 0 0 0 -1.4187 0.5052 1.2391 H 0 0 0 0 0 0 0.9875 -0.0109 1.4854 H 0 0 0 0 0 0 -0.4091 4.3528 -0.4470 H 0 0 0 0 0 0 4.1835 4.5413 1.0794 H 0 0 0 0 0 0 0.8310 5.9113 1.4736 H 0 0 0 0 0 0 -0.2099 6.2579 3.6756 H 0 0 0 0 0 0 0.9914 5.6243 5.7436 H 0 0 0 0 0 0 5.3679 4.6447 2.5979 H 0 0 0 0 0 0 5.3328 4.1684 4.2724 H 0 0 0 0 0 0 4.7127 3.0648 3.0466 H 0 0 0 0 0 0 3.7870 3.4911 5.9797 H 0 0 0 0 0 0 4.3253 5.1700 6.1720 H 0 0 0 0 0 0 2.7952 4.6422 6.8658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00687824 > -15.2596 > 5.62323e-05 > 1 > ZINC00687824-143 $$$$ ZINC00695996 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.2392 0.2105 -2.9919 C 0 0 0 0 0 0 4.2569 0.2772 -1.4596 C 0 0 0 0 0 0 3.1325 -0.4011 -0.9159 O 0 0 0 0 0 0 1.9688 0.2427 -0.6968 C 0 0 0 0 0 0 1.8408 1.4484 -0.9339 O 0 0 0 0 0 0 0.9006 -0.6089 -0.1306 C 0 0 0 0 0 0 0.8588 -2.0596 -0.1662 C 0 0 0 0 0 0 -0.2647 -2.5682 0.4516 C 0 0 0 0 0 0 -1.2983 -1.2997 1.0369 S 0 0 0 0 0 0 -0.2015 -0.0492 0.5010 C 0 0 0 0 0 0 -0.4515 1.2803 0.6749 N 0 0 0 0 0 0 -1.3897 1.8950 1.4162 C 0 0 0 0 0 0 -2.1107 1.3304 2.2363 O 0 0 0 0 0 0 -1.4126 3.3810 1.2715 C 0 0 1 0 0 0 -1.0598 3.9289 2.1426 H 0 0 0 0 0 0 -1.1370 4.0110 -0.0822 C 0 0 0 0 0 0 -2.5405 4.0293 0.4783 C 0 0 1 0 0 0 -2.9255 4.9727 0.8602 H 0 0 0 0 0 0 -3.6411 3.2733 -0.2125 C 0 0 0 0 0 0 -3.7597 3.3029 -1.6192 C 0 0 0 0 0 0 -4.7944 2.5993 -2.2659 C 0 0 0 0 0 0 -5.7247 1.8622 -1.5093 C 0 0 0 0 0 0 -5.6201 1.8341 -0.1060 C 0 0 0 0 0 0 -4.5860 2.5408 0.5374 C 0 0 0 0 0 0 -0.7748 -3.9467 0.6529 C 0 0 0 0 0 0 -0.5735 -4.8418 -0.1584 O 0 0 0 0 0 0 -1.4222 -4.2012 1.7845 N 0 0 0 0 0 0 1.9064 -2.9445 -0.8027 C 0 0 0 0 0 0 5.1223 0.6937 -3.4099 H 0 0 0 0 0 0 4.2275 -0.8227 -3.3397 H 0 0 0 0 0 0 3.3621 0.7137 -3.3998 H 0 0 0 0 0 0 4.3028 1.3118 -1.1159 H 0 0 0 0 0 0 5.1572 -0.2111 -1.0865 H 0 0 0 0 0 0 0.1415 1.8984 0.1363 H 0 0 0 0 0 0 -0.5690 4.9386 -0.0765 H 0 0 0 0 0 0 -0.9446 3.3599 -0.9333 H 0 0 0 0 0 0 -3.0548 3.8683 -2.2111 H 0 0 0 0 0 0 -4.8744 2.6249 -3.3428 H 0 0 0 0 0 0 -6.5171 1.3193 -2.0036 H 0 0 0 0 0 0 -6.3298 1.2679 0.4793 H 0 0 0 0 0 0 -4.5089 2.5058 1.6153 H 0 0 0 0 0 0 -1.5838 -3.4622 2.4500 H 0 0 0 0 0 0 -1.7620 -5.1368 1.9349 H 0 0 0 0 0 0 2.1082 -2.6431 -1.8306 H 0 0 0 0 0 0 2.8447 -2.9051 -0.2496 H 0 0 0 0 0 0 1.6212 -3.9934 -0.8460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00695996 > 14_S_12_17_16_15 > 17_R_19_14_16_18 > 3.37422 > 6.30556e-05 > 1 > 14_S_12_17_16_15 > 17_R_19_14_16_18 > 14_S_12_17_16_15 > 17_R_19_14_16_18 > ZINC00695996-144 $$$$ ZINC00695999 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.0523 5.9158 -0.5379 C 0 0 0 0 0 0 4.1882 4.9116 0.6137 C 0 0 0 0 0 0 4.2234 3.5800 0.1182 O 0 0 0 0 0 0 3.0902 2.8698 -0.0520 C 0 0 0 0 0 0 1.9796 3.3517 0.1945 O 0 0 0 0 0 0 3.3041 1.5126 -0.5975 C 0 0 0 0 0 0 4.5528 0.7746 -0.5703 C 0 0 0 0 0 0 4.4557 -0.4476 -1.1991 C 0 0 0 0 0 0 2.8502 -0.7273 -1.8024 S 0 0 0 0 0 0 2.2700 0.8081 -1.1992 C 0 0 0 0 0 0 0.9769 1.2229 -1.3309 N 0 0 0 0 0 0 -0.0974 0.5884 -1.8327 C 0 0 0 0 0 0 -0.0642 -0.4906 -2.4201 O 0 0 0 0 0 0 -1.3727 1.3569 -1.7176 C 0 0 2 0 0 0 -1.7707 1.7217 -2.6621 H 0 0 0 0 0 0 -1.6262 2.2229 -0.4961 C 0 0 0 0 0 0 -2.3979 0.9354 -0.6722 C 0 0 2 0 0 0 -3.4448 1.0032 -0.9610 H 0 0 0 0 0 0 -2.2103 -0.1989 0.2967 C 0 0 0 0 0 0 -2.1247 0.0476 1.6844 C 0 0 0 0 0 0 -1.9573 -1.0164 2.5920 C 0 0 0 0 0 0 -1.8789 -2.3398 2.1191 C 0 0 0 0 0 0 -1.9717 -2.5962 0.7383 C 0 0 0 0 0 0 -2.1412 -1.5303 -0.1661 C 0 0 0 0 0 0 5.4511 -1.5102 -1.4826 C 0 0 0 0 0 0 6.6409 -1.2585 -1.6305 O 0 0 0 0 0 0 5.0212 -2.7666 -1.5162 N 0 0 0 0 0 0 5.8374 1.2414 0.0741 C 0 0 0 0 0 0 4.0673 6.9389 -0.1623 H 0 0 0 0 0 0 4.8712 5.8093 -1.2498 H 0 0 0 0 0 0 3.1157 5.7747 -1.0779 H 0 0 0 0 0 0 3.3857 5.0438 1.3412 H 0 0 0 0 0 0 5.1207 5.0967 1.1470 H 0 0 0 0 0 0 0.7770 2.1217 -0.9116 H 0 0 0 0 0 0 -0.8745 2.2540 0.2909 H 0 0 0 0 0 0 -2.1468 3.1620 -0.6699 H 0 0 0 0 0 0 -2.1889 1.0582 2.0606 H 0 0 0 0 0 0 -1.8904 -0.8171 3.6516 H 0 0 0 0 0 0 -1.7493 -3.1571 2.8136 H 0 0 0 0 0 0 -1.9109 -3.6097 0.3695 H 0 0 0 0 0 0 -2.2034 -1.7363 -1.2257 H 0 0 0 0 0 0 4.0424 -2.9682 -1.3876 H 0 0 0 0 0 0 5.6952 -3.4928 -1.6947 H 0 0 0 0 0 0 6.3533 1.9667 -0.5554 H 0 0 0 0 0 0 5.6585 1.7009 1.0457 H 0 0 0 0 0 0 6.5343 0.4255 0.2615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00695999 > 14_R_12_17_16_15 > 17_S_19_14_16_18 > 3.09862 > 4.45709e-05 > 1 > 14_R_12_17_16_15 > 17_S_19_14_16_18 > 14_R_12_17_16_15 > 17_S_19_14_16_18 > ZINC00695999-145 $$$$ ZINC00716753 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -7.8354 -0.6745 1.9417 C 0 0 0 0 0 0 -7.2609 0.0116 3.0432 O 0 0 0 0 0 0 -6.0902 0.7143 2.8437 C 0 0 0 0 0 0 -5.4522 0.8406 1.5860 C 0 0 0 0 0 0 -4.2536 1.5725 1.4614 C 0 0 0 0 0 0 -3.6844 2.1819 2.5985 C 0 0 0 0 0 0 -4.3085 2.0737 3.8639 C 0 0 0 0 0 0 -5.5085 1.3353 3.9722 C 0 0 0 0 0 0 -6.1275 1.2308 5.1905 O 0 0 0 0 0 0 -5.6838 0.1138 5.9408 C 0 0 0 0 0 0 -3.8104 2.6474 5.0158 O 0 0 0 0 0 0 -2.6374 3.4411 4.9222 C 0 0 0 0 0 0 -3.5671 1.7045 0.1053 C 0 0 1 0 0 0 -4.2175 1.2550 -0.6458 H 0 0 0 0 0 0 -3.3917 3.1523 -0.3268 C 0 0 0 0 0 0 -4.4345 4.0915 -0.1624 C 0 0 0 0 0 0 -4.2585 5.4272 -0.5705 C 0 0 0 0 0 0 -3.0407 5.8280 -1.1531 C 0 0 0 0 0 0 -2.0048 4.8912 -1.3283 C 0 0 0 0 0 0 -2.1725 3.5527 -0.9211 C 0 0 0 0 0 0 -1.1318 2.6726 -1.1228 O 0 0 0 0 0 0 -1.1663 1.4132 -0.5769 C 0 0 0 0 0 0 -2.2685 0.9203 0.0316 C 0 0 0 0 0 0 -2.2825 -0.3884 0.6034 C 0 0 0 0 0 0 -2.2697 -1.4642 1.0336 N 0 0 0 0 0 0 0.0406 0.7552 -0.7278 N 0 0 0 0 0 0 -2.8572 7.1192 -1.5519 O 0 0 0 0 0 0 -8.7319 -1.1979 2.2737 H 0 0 0 0 0 0 -8.1316 0.0172 1.1521 H 0 0 0 0 0 0 -7.1507 -1.4199 1.5347 H 0 0 0 0 0 0 -5.8703 0.3797 0.7048 H 0 0 0 0 0 0 -2.7674 2.7375 2.4730 H 0 0 0 0 0 0 -5.8827 -0.8207 5.4141 H 0 0 0 0 0 0 -4.6150 0.1765 6.1502 H 0 0 0 0 0 0 -6.2114 0.0811 6.8938 H 0 0 0 0 0 0 -2.7806 4.2875 4.2491 H 0 0 0 0 0 0 -2.3955 3.8410 5.9068 H 0 0 0 0 0 0 -1.7830 2.8514 4.5875 H 0 0 0 0 0 0 -5.3719 3.7927 0.2849 H 0 0 0 0 0 0 -5.0641 6.1332 -0.4308 H 0 0 0 0 0 0 -1.0734 5.1994 -1.7800 H 0 0 0 0 0 0 0.2183 -0.1788 -0.3806 H 0 0 0 0 0 0 0.8196 1.2035 -1.1915 H 0 0 0 0 0 0 -3.6011 7.6792 -1.3925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 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 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 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 3 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00716753 > 13_S_23_15_5_14 > 50.7331 > 0.000116768 > 1 > 13_S_23_15_5_14 > 13_S_23_15_5_14 > ZINC00716753-146 $$$$ ZINC00716754 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.5969 1.8012 0.4223 C 0 0 0 0 0 0 -2.3266 1.1759 0.3194 O 0 0 0 0 0 0 -1.2086 1.9761 0.1998 C 0 0 0 0 0 0 -1.2522 3.3906 0.1983 C 0 0 0 0 0 0 -0.0682 4.1476 0.0804 C 0 0 0 0 0 0 1.1714 3.4895 -0.0514 C 0 0 0 0 0 0 1.2376 2.0753 -0.0605 C 0 0 0 0 0 0 0.0435 1.3319 0.0743 C 0 0 0 0 0 0 0.1049 -0.0374 0.0592 O 0 0 0 0 0 0 0.1395 -0.6065 1.3562 C 0 0 0 0 0 0 2.4141 1.3650 -0.1814 O 0 0 0 0 0 0 3.5979 2.0734 -0.5150 C 0 0 0 0 0 0 -0.1326 5.6701 0.0817 C 0 0 2 0 0 0 0.8831 6.0575 0.1736 H 0 0 0 0 0 0 -0.8962 6.2040 1.2806 C 0 0 0 0 0 0 -0.4215 5.9800 2.5905 C 0 0 0 0 0 0 -1.1413 6.4696 3.6972 C 0 0 0 0 0 0 -2.3376 7.1855 3.4952 C 0 0 0 0 0 0 -2.8105 7.4096 2.1881 C 0 0 0 0 0 0 -2.0967 6.9221 1.0754 C 0 0 0 0 0 0 -2.5970 7.1628 -0.1858 O 0 0 0 0 0 0 -1.8338 6.9016 -1.2976 C 0 0 0 0 0 0 -0.6703 6.2160 -1.2265 C 0 0 0 0 0 0 0.1423 5.9828 -2.3760 C 0 0 0 0 0 0 0.8147 5.8269 -3.3064 N 0 0 0 0 0 0 -2.4044 7.4172 -2.4468 N 0 0 0 0 0 0 -3.0445 7.6638 4.5589 O 0 0 0 0 0 0 -4.3687 1.0354 0.4979 H 0 0 0 0 0 0 -3.6635 2.4250 1.3147 H 0 0 0 0 0 0 -3.8172 2.4045 -0.4595 H 0 0 0 0 0 0 -2.1882 3.9203 0.2922 H 0 0 0 0 0 0 2.0660 4.0851 -0.1462 H 0 0 0 0 0 0 1.0061 -0.2537 1.9171 H 0 0 0 0 0 0 -0.7630 -0.3690 1.9209 H 0 0 0 0 0 0 0.2096 -1.6910 1.2768 H 0 0 0 0 0 0 3.4778 2.6413 -1.4388 H 0 0 0 0 0 0 3.8984 2.7464 0.2888 H 0 0 0 0 0 0 4.4096 1.3625 -0.6691 H 0 0 0 0 0 0 0.4914 5.4239 2.7484 H 0 0 0 0 0 0 -0.7675 6.2872 4.6941 H 0 0 0 0 0 0 -3.7280 7.9586 2.0356 H 0 0 0 0 0 0 -3.2863 7.9109 -2.4099 H 0 0 0 0 0 0 -2.0032 7.3098 -3.3697 H 0 0 0 0 0 0 -2.6584 7.4649 5.3977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 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 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 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 3 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00716754 > 13_R_23_15_5_14 > 50.9515 > 0.000185782 > 1 > 13_R_23_15_5_14 > 13_R_23_15_5_14 > ZINC00716754-147 $$$$ ZINC00719145 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.2579 1.9995 2.3519 C 0 0 0 0 0 0 -1.9246 2.4268 2.8642 C 0 0 0 0 0 0 -1.0054 3.2279 2.2406 C 0 0 0 0 0 0 0.2016 3.4121 2.9827 C 0 0 0 0 0 0 0.1630 2.7600 4.1942 C 0 0 0 0 0 0 -1.3388 1.9002 4.4153 S 0 0 0 0 0 0 1.2225 2.7115 5.2453 C 0 0 0 0 0 0 1.3018 4.2016 2.4181 C 0 0 0 0 0 0 1.8197 4.1910 1.0817 C 0 0 0 0 0 0 2.8178 5.1053 1.1484 C 0 0 0 0 0 0 2.9041 5.6238 2.4076 N 0 0 0 0 0 0 3.5618 6.3183 2.7336 H 0 0 0 0 0 0 1.9649 5.0630 3.2003 N 0 0 0 0 0 0 3.6136 5.4144 0.0963 O 0 0 0 0 0 0 3.4982 4.6635 -1.0555 C 0 0 0 0 0 0 2.5409 3.7086 -1.2129 C 0 0 0 0 0 0 1.4678 3.4166 -0.1615 C 0 0 1 0 0 0 0.5338 3.7996 -0.5730 H 0 0 0 0 0 0 1.2895 1.9309 0.1221 C 0 0 0 0 0 0 2.3142 1.1962 0.7544 C 0 0 0 0 0 0 2.1274 -0.1680 1.0424 C 0 0 0 0 0 0 0.9178 -0.8048 0.7039 C 0 0 0 0 0 0 -0.1186 -0.0796 0.0656 C 0 0 0 0 0 0 0.0861 1.2823 -0.2280 C 0 0 0 0 0 0 -1.3363 -0.6149 -0.2923 O 0 0 0 0 0 0 -1.5997 -1.9656 0.0564 C 0 0 0 0 0 0 2.4587 2.9393 -2.4147 C 0 0 0 0 0 0 2.4190 2.3601 -3.4176 N 0 0 0 0 0 0 4.4658 4.9975 -1.9877 N 0 0 0 0 0 0 -3.8941 1.6413 3.1614 H 0 0 0 0 0 0 -3.7715 2.8271 1.8627 H 0 0 0 0 0 0 -3.1480 1.1922 1.6269 H 0 0 0 0 0 0 -1.1473 3.6746 1.2688 H 0 0 0 0 0 0 1.3212 3.6808 5.7343 H 0 0 0 0 0 0 0.9914 1.9688 6.0087 H 0 0 0 0 0 0 2.1882 2.4569 4.8085 H 0 0 0 0 0 0 3.2391 1.6806 1.0345 H 0 0 0 0 0 0 2.9106 -0.7269 1.5333 H 0 0 0 0 0 0 0.8091 -1.8501 0.9475 H 0 0 0 0 0 0 -0.7090 1.8314 -0.7102 H 0 0 0 0 0 0 -2.6071 -2.2299 -0.2646 H 0 0 0 0 0 0 -0.9066 -2.6470 -0.4387 H 0 0 0 0 0 0 -1.5474 -2.1158 1.1356 H 0 0 0 0 0 0 4.5513 4.5418 -2.8882 H 0 0 0 0 0 0 5.1533 5.7141 -1.7978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 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 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 3 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC00719145 > 17_R_9_16_19_18 > 48.4147 > 0.000100668 > 1 > 17_R_9_16_19_18 > 17_R_9_16_19_18 > ZINC00719145-148 $$$$ ZINC00719145 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.3312 1.9110 2.5385 C 0 0 0 0 0 0 -1.9899 2.3980 2.9713 C 0 0 0 0 0 0 -1.1015 3.1498 2.2513 C 0 0 0 0 0 0 0.1247 3.4266 2.9311 C 0 0 0 0 0 0 0.1304 2.8758 4.1947 C 0 0 0 0 0 0 -1.3512 2.0220 4.5418 S 0 0 0 0 0 0 1.2207 2.9047 5.2170 C 0 0 0 0 0 0 1.2135 4.1865 2.3281 C 0 0 0 0 0 0 1.7545 4.1776 1.0714 C 0 0 0 0 0 0 2.7776 5.1485 1.1429 C 0 0 0 0 0 0 2.8892 5.7371 2.3209 N 0 0 0 0 0 0 1.7320 5.3776 4.0046 H 0 0 0 0 0 0 1.9162 5.1359 3.0408 N 0 0 0 0 0 0 3.6228 5.4733 0.1163 O 0 0 0 0 0 0 3.5534 4.6746 -1.0092 C 0 0 0 0 0 0 2.6161 3.6978 -1.1814 C 0 0 0 0 0 0 1.4846 3.4030 -0.1879 C 0 0 1 0 0 0 0.5745 3.7810 -0.6542 H 0 0 0 0 0 0 1.2921 1.9187 0.0940 C 0 0 0 0 0 0 2.3076 1.1771 0.7331 C 0 0 0 0 0 0 2.1103 -0.1864 1.0179 C 0 0 0 0 0 0 0.8991 -0.8151 0.6703 C 0 0 0 0 0 0 -0.1285 -0.0825 0.0262 C 0 0 0 0 0 0 0.0863 1.2788 -0.2635 C 0 0 0 0 0 0 -1.3472 -0.6097 -0.3406 O 0 0 0 0 0 0 -1.6063 -1.9707 -0.0311 C 0 0 0 0 0 0 2.6119 2.8955 -2.3647 C 0 0 0 0 0 0 2.6334 2.2861 -3.3502 N 0 0 0 0 0 0 4.5548 4.9876 -1.9143 N 0 0 0 0 0 0 -3.8902 1.4954 3.3772 H 0 0 0 0 0 0 -3.9207 2.7221 2.1112 H 0 0 0 0 0 0 -3.2299 1.1312 1.7827 H 0 0 0 0 0 0 -1.2806 3.5015 1.2464 H 0 0 0 0 0 0 1.2194 3.8484 5.7620 H 0 0 0 0 0 0 1.0967 2.1008 5.9432 H 0 0 0 0 0 0 2.1986 2.7763 4.7516 H 0 0 0 0 0 0 3.2343 1.6553 1.0180 H 0 0 0 0 0 0 2.8876 -0.7513 1.5113 H 0 0 0 0 0 0 0.7828 -1.8603 0.9108 H 0 0 0 0 0 0 -0.7011 1.8335 -0.7521 H 0 0 0 0 0 0 -2.6085 -2.2322 -0.3704 H 0 0 0 0 0 0 -0.9036 -2.6348 -0.5362 H 0 0 0 0 0 0 -1.5652 -2.1494 1.0442 H 0 0 0 0 0 0 4.6926 4.5001 -2.7909 H 0 0 0 0 0 0 5.2289 5.7133 -1.7082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 3 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC00719145 > 17_R_9_16_19_18 > 46.1114 > 0.000124527 > 1 > 17_R_9_16_19_18 > 17_R_9_16_19_18 > ZINC00719145-149 $$$$ ZINC00721641 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -8.4179 2.9842 4.4868 C 0 0 0 0 0 0 -7.1189 3.7412 4.8293 C 0 0 0 0 0 0 -5.9897 3.4373 3.8069 C 0 0 0 0 0 0 -5.2107 2.2061 4.1645 C 0 0 0 0 0 0 -5.3819 1.6044 5.3810 C 0 0 0 0 0 0 -4.3635 0.2016 5.5694 S 0 0 0 0 0 0 -3.6858 0.4361 3.9804 C 0 0 0 0 0 0 -4.2319 1.5309 3.3687 C 0 0 0 0 0 0 -3.7468 1.8486 1.9993 C 0 0 0 0 0 0 -4.1756 2.8204 1.3715 O 0 0 0 0 0 0 -2.8336 0.9695 1.4957 N 0 0 0 0 0 0 -2.2949 -0.0900 2.2930 C 0 0 0 0 0 0 -2.7160 -0.4032 3.4880 N 0 0 0 0 0 0 -1.2428 -0.7801 1.6955 N 0 0 0 0 0 0 -0.6362 -1.8307 2.4153 N 0 0 0 0 0 0 -2.4310 1.0841 0.0752 C 0 0 0 0 0 0 -1.0185 1.6147 -0.1468 C 0 0 0 0 0 0 -0.2309 1.0785 -1.1879 C 0 0 0 0 0 0 1.0840 1.5394 -1.3923 C 0 0 0 0 0 0 1.6166 2.5424 -0.5605 C 0 0 0 0 0 0 0.8316 3.0890 0.4722 C 0 0 0 0 0 0 -0.4832 2.6292 0.6777 C 0 0 0 0 0 0 -6.3398 2.0584 6.4311 C 0 0 0 0 0 0 -6.6834 3.4215 6.1576 O 0 0 0 0 0 0 -7.4062 5.2497 4.8723 C 0 0 0 0 0 0 -9.1785 3.1412 5.2518 H 0 0 0 0 0 0 -8.8306 3.3229 3.5362 H 0 0 0 0 0 0 -8.2520 1.9107 4.3968 H 0 0 0 0 0 0 -6.4023 3.3631 2.8002 H 0 0 0 0 0 0 -5.2928 4.2755 3.7758 H 0 0 0 0 0 0 -0.7112 -0.3690 0.9362 H 0 0 0 0 0 0 -0.7809 -1.6423 3.4093 H 0 0 0 0 0 0 -1.1289 -2.6987 2.2116 H 0 0 0 0 0 0 -3.1040 1.7286 -0.4932 H 0 0 0 0 0 0 -2.5435 0.1101 -0.4044 H 0 0 0 0 0 0 -0.6280 0.3129 -1.8398 H 0 0 0 0 0 0 1.6847 1.1272 -2.1907 H 0 0 0 0 0 0 2.6248 2.8983 -0.7188 H 0 0 0 0 0 0 1.2369 3.8654 1.1056 H 0 0 0 0 0 0 -1.0746 3.0672 1.4696 H 0 0 0 0 0 0 -7.2276 1.4262 6.4447 H 0 0 0 0 0 0 -5.8837 1.9968 7.4192 H 0 0 0 0 0 0 -6.5190 5.8120 5.1656 H 0 0 0 0 0 0 -7.7292 5.6220 3.8998 H 0 0 0 0 0 0 -8.1893 5.4809 5.5949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 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 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00721641 > 12.7881 > 7.65347e-05 > 1 > ZINC00721641-150 $$$$ ZINC00722719 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.6817 -5.8605 -1.8747 C 0 0 0 0 0 0 1.3984 -5.6369 -1.3126 O 0 0 0 0 0 0 1.0460 -4.3482 -0.9665 C 0 0 0 0 0 0 1.8968 -3.2265 -1.1240 C 0 0 0 0 0 0 1.4715 -1.9352 -0.7495 C 0 0 0 0 0 0 0.1849 -1.7651 -0.1933 C 0 0 0 0 0 0 -0.6875 -2.8677 -0.0407 C 0 0 0 0 0 0 -0.2416 -4.1467 -0.4242 C 0 0 0 0 0 0 -1.0990 -5.1923 -0.2556 O 0 0 0 0 0 0 -1.9665 -2.7832 0.4724 O 0 0 0 0 0 0 -2.5172 -1.4880 0.6659 C 0 0 0 0 0 0 2.4050 -0.8051 -0.9150 C 0 0 0 0 0 0 2.2050 0.4362 -1.4327 C 0 0 0 0 0 0 3.2923 1.4174 -1.3419 C 0 0 0 0 0 0 4.4172 1.1738 -0.9074 O 0 0 0 0 0 0 3.0132 2.6637 -1.7312 N 0 0 0 0 0 0 1.8523 3.1150 -2.2158 C 0 0 0 0 0 0 1.7412 4.3148 -2.4574 O 0 0 0 0 0 0 0.8585 2.2082 -2.4159 N 0 0 0 0 0 0 0.9691 0.8809 -2.1121 C 0 0 0 0 0 0 0.0594 0.1031 -2.4141 O 0 0 0 0 0 0 -0.4555 2.7084 -2.8845 C 0 0 0 0 0 0 -1.4865 2.7974 -1.7668 C 0 0 0 0 0 0 -2.5284 1.8496 -1.6797 C 0 0 0 0 0 0 -3.4687 1.9260 -0.6336 C 0 0 0 0 0 0 -3.3699 2.9468 0.3299 C 0 0 0 0 0 0 -2.3328 3.8946 0.2459 C 0 0 0 0 0 0 -1.3922 3.8213 -0.8005 C 0 0 0 0 0 0 -4.2692 3.0141 1.3388 F 0 0 0 0 0 0 3.4752 -5.5815 -1.1803 H 0 0 0 0 0 0 2.7957 -6.9217 -2.0955 H 0 0 0 0 0 0 2.8079 -5.3140 -2.8102 H 0 0 0 0 0 0 2.8876 -3.3377 -1.5359 H 0 0 0 0 0 0 -0.1223 -0.7760 0.1071 H 0 0 0 0 0 0 -1.9042 -4.8570 0.1111 H 0 0 0 0 0 0 -1.9919 -0.9443 1.4521 H 0 0 0 0 0 0 -2.4925 -0.9040 -0.2552 H 0 0 0 0 0 0 -3.5598 -1.5795 0.9699 H 0 0 0 0 0 0 3.3664 -0.9990 -0.4585 H 0 0 0 0 0 0 3.7490 3.3441 -1.6255 H 0 0 0 0 0 0 -0.3937 3.6866 -3.3647 H 0 0 0 0 0 0 -0.8362 2.0620 -3.6780 H 0 0 0 0 0 0 -2.6040 1.0549 -2.4089 H 0 0 0 0 0 0 -4.2666 1.2015 -0.5659 H 0 0 0 0 0 0 -2.2641 4.6783 0.9858 H 0 0 0 0 0 0 -0.6022 4.5568 -0.8609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00722719 > -27.3155 > 0.00011974 > 1 > ZINC00722719-151 $$$$ ZINC00724051 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.3494 1.1551 -1.3602 C 0 0 0 0 0 0 0.1007 0.4613 -0.0737 C 0 0 0 0 0 0 -0.4116 1.1959 1.0270 O 0 0 0 0 0 0 -0.1270 0.7625 2.3061 C 0 0 0 0 0 0 0.6435 -0.3941 2.5831 C 0 0 0 0 0 0 0.9289 -0.7626 3.9096 C 0 0 0 0 0 0 0.4582 0.0215 4.9757 C 0 0 0 0 0 0 -0.3126 1.1752 4.7243 C 0 0 0 0 0 0 -0.6225 1.5331 3.3882 C 0 0 0 0 0 0 -1.3739 2.6601 3.1584 O 0 0 0 0 0 0 -2.6707 2.4147 2.6331 C 0 0 0 0 0 0 -3.4312 3.7411 2.5943 C 0 0 0 0 0 0 -0.8071 2.0142 5.9052 C 0 0 1 0 0 0 -0.3372 1.6201 6.8069 H 0 0 0 0 0 0 -0.4084 3.4892 5.8609 C 0 0 0 0 0 0 -1.3335 4.4783 5.9780 C 0 0 0 0 0 0 -0.9390 5.8706 5.9065 C 0 0 0 0 0 0 0.3568 6.1754 5.7332 C 0 0 0 0 0 0 1.3036 5.1506 5.6479 N 0 0 0 0 0 0 1.0216 3.8339 5.7319 C 0 0 0 0 0 0 1.9448 3.0231 5.7314 O 0 0 0 0 0 0 0.9070 7.5835 5.6306 C 0 0 0 0 0 0 -2.6710 4.2138 6.1638 O 0 0 0 0 0 0 -3.1262 2.9223 6.2529 C 0 0 0 0 0 0 -2.3012 1.8598 6.1298 C 0 0 0 0 0 0 -2.7929 0.5216 6.2151 C 0 0 0 0 0 0 -3.2323 -0.5467 6.3099 N 0 0 0 0 0 0 -4.4918 2.8697 6.4603 N 0 0 0 0 0 0 -1.4371 1.1923 -1.4221 H 0 0 0 0 0 0 0.0232 2.1789 -1.4001 H 0 0 0 0 0 0 0.0204 0.6277 -2.2393 H 0 0 0 0 0 0 -0.2765 -0.5624 -0.0582 H 0 0 0 0 0 0 1.1907 0.4282 -0.0362 H 0 0 0 0 0 0 1.0378 -1.0146 1.7942 H 0 0 0 0 0 0 1.5222 -1.6429 4.1098 H 0 0 0 0 0 0 0.7015 -0.2651 5.9886 H 0 0 0 0 0 0 -2.6255 1.9960 1.6285 H 0 0 0 0 0 0 -3.2023 1.6978 3.2607 H 0 0 0 0 0 0 -4.4383 3.6019 2.2021 H 0 0 0 0 0 0 -3.5151 4.1742 3.5905 H 0 0 0 0 0 0 -2.9181 4.4623 1.9582 H 0 0 0 0 0 0 -1.6852 6.6490 5.9775 H 0 0 0 0 0 0 2.2737 5.4004 5.5404 H 0 0 0 0 0 0 0.4598 8.1002 4.7806 H 0 0 0 0 0 0 0.6702 8.1474 6.5335 H 0 0 0 0 0 0 1.9897 7.5931 5.4998 H 0 0 0 0 0 0 -5.0090 2.0032 6.5391 H 0 0 0 0 0 0 -5.0405 3.7155 6.5314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 3 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00724051 > 13_R_15_25_8_14 > 35.0646 > 5.94924e-05 > 1 > 13_R_15_25_8_14 > 13_R_15_25_8_14 > ZINC00724051-152 $$$$ ZINC00724051 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.3019 0.9585 -0.9074 C 0 0 0 0 0 0 -0.3638 0.5747 0.2380 C 0 0 0 0 0 0 -0.7914 1.2618 1.4049 O 0 0 0 0 0 0 -0.1203 1.0701 2.5959 C 0 0 0 0 0 0 1.0188 0.2290 2.6808 C 0 0 0 0 0 0 1.7077 0.0604 3.8920 C 0 0 0 0 0 0 1.2806 0.7441 5.0384 C 0 0 0 0 0 0 0.1590 1.5966 4.9834 C 0 0 0 0 0 0 -0.5673 1.7465 3.7731 C 0 0 0 0 0 0 -1.6789 2.5673 3.8505 O 0 0 0 0 0 0 -2.7034 2.5045 2.8672 C 0 0 0 0 0 0 -3.9329 3.2316 3.4149 C 0 0 0 0 0 0 -0.2600 2.3335 6.2580 C 0 0 1 0 0 0 -1.0186 3.0837 6.0355 H 0 0 0 0 0 0 -0.8874 1.3781 7.2621 C 0 0 0 0 0 0 -0.2065 1.1161 8.4696 C 0 0 0 0 0 0 -0.7884 0.2378 9.3970 C 0 0 0 0 0 0 -2.0305 -0.3386 9.0840 C 0 0 0 0 0 0 -2.6884 -0.0821 7.9387 N 0 0 0 0 0 0 -2.3422 1.4363 5.2372 H 0 0 0 0 0 0 -2.1347 0.7539 7.0432 C 0 0 0 0 0 0 -2.8420 0.9832 5.9034 O 0 0 0 0 0 0 -2.7142 -1.2875 10.0434 C 0 0 0 0 0 0 1.0039 1.7051 8.7742 O 0 0 0 0 0 0 1.4522 2.7795 8.0427 C 0 0 0 0 0 0 0.8859 3.1262 6.8640 C 0 0 0 0 0 0 1.3301 4.2609 6.1173 C 0 0 0 0 0 0 1.7144 5.1951 5.5498 N 0 0 0 0 0 0 2.5213 3.4178 8.6505 N 0 0 0 0 0 0 -2.3308 0.6809 -0.6780 H 0 0 0 0 0 0 -1.2771 2.0335 -1.0875 H 0 0 0 0 0 0 -1.0163 0.4564 -1.8317 H 0 0 0 0 0 0 -0.3999 -0.5046 0.3936 H 0 0 0 0 0 0 0.6593 0.8547 -0.0176 H 0 0 0 0 0 0 1.3944 -0.3072 1.8238 H 0 0 0 0 0 0 2.5692 -0.5901 3.9392 H 0 0 0 0 0 0 1.8172 0.6084 5.9670 H 0 0 0 0 0 0 -2.3791 2.9979 1.9503 H 0 0 0 0 0 0 -2.9650 1.4700 2.6384 H 0 0 0 0 0 0 -4.7430 3.2262 2.6856 H 0 0 0 0 0 0 -4.3019 2.7562 4.3239 H 0 0 0 0 0 0 -3.7007 4.2707 3.6490 H 0 0 0 0 0 0 -0.2899 0.0200 10.3296 H 0 0 0 0 0 0 -3.3862 -0.7347 10.6996 H 0 0 0 0 0 0 -3.2998 -2.0293 9.4993 H 0 0 0 0 0 0 -1.9844 -1.8152 10.6569 H 0 0 0 0 0 0 2.9722 4.2394 8.2671 H 0 0 0 0 0 0 2.8778 3.1039 9.5433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 43 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 3 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00724051 > 13_R_15_26_8_14 > -0.822138 > 8.18391e-05 > 1 > 13_R_15_26_8_14 > 13_R_15_26_8_14 > ZINC00724051-153 $$$$ ZINC00725532 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.2584 -10.3837 1.2072 C 0 0 0 0 0 0 4.9352 -9.7079 -0.1382 C 0 0 0 0 0 0 3.9107 -10.5479 -0.9232 C 0 0 0 0 0 0 6.2331 -9.6246 -0.9657 C 0 0 0 0 0 0 4.3749 -8.3184 0.1095 C 0 0 0 0 0 0 4.8971 -7.0559 -0.3096 C 0 0 0 0 0 0 3.9947 -6.1601 0.1824 C 0 0 0 0 0 0 3.0221 -6.8554 0.8597 N 0 0 0 0 0 0 2.2571 -6.4650 1.3898 H 0 0 0 0 0 0 3.2483 -8.1828 0.8112 N 0 0 0 0 0 0 4.0729 -4.6920 0.0128 C 0 0 0 0 0 0 5.1399 -4.1406 -0.2555 O 0 0 0 0 0 0 2.9106 -4.0259 0.1055 N 0 0 0 0 0 0 2.8052 -2.6796 -0.0097 N 0 0 0 0 0 0 1.6307 -2.1598 0.0380 C 0 0 0 0 0 0 1.3884 -0.7057 -0.0791 C 0 0 0 0 0 0 0.0480 -0.2680 0.0136 C 0 0 0 0 0 0 -0.2755 1.0974 -0.0858 C 0 0 0 0 0 0 0.7387 2.0498 -0.2803 C 0 0 0 0 0 0 2.0781 1.6323 -0.3757 C 0 0 0 0 0 0 2.4108 0.2668 -0.2775 C 0 0 0 0 0 0 3.7324 -0.0607 -0.3817 O 0 0 0 0 0 0 -2.2013 1.6854 0.0524 Br 0 0 0 0 0 0 4.3631 -10.4906 1.8208 H 0 0 0 0 0 0 5.6798 -11.3789 1.0660 H 0 0 0 0 0 0 5.9755 -9.7952 1.7803 H 0 0 0 0 0 0 3.6632 -10.0774 -1.8751 H 0 0 0 0 0 0 4.2884 -11.5485 -1.1330 H 0 0 0 0 0 0 2.9805 -10.6592 -0.3647 H 0 0 0 0 0 0 6.9968 -9.0419 -0.4493 H 0 0 0 0 0 0 6.6500 -10.6143 -1.1535 H 0 0 0 0 0 0 6.0579 -9.1552 -1.9343 H 0 0 0 0 0 0 5.7868 -6.8339 -0.8804 H 0 0 0 0 0 0 2.0526 -4.5388 0.2237 H 0 0 0 0 0 0 0.7595 -2.8039 0.1699 H 0 0 0 0 0 0 -0.7538 -0.9759 0.1631 H 0 0 0 0 0 0 0.4888 3.0978 -0.3565 H 0 0 0 0 0 0 2.8590 2.3641 -0.5262 H 0 0 0 0 0 0 3.8836 -0.9989 -0.3130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 M END > ZINC00725532 > 6.79365 > 7.12399e-05 > 1 > ZINC00725532-154 $$$$ ZINC00725532 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.9995 -10.3205 1.3244 C 0 0 0 0 0 0 4.9844 -9.7140 -0.0908 C 0 0 0 0 0 0 4.1621 -10.6237 -1.0221 C 0 0 0 0 0 0 6.4332 -9.6682 -0.6138 C 0 0 0 0 0 0 4.3855 -8.3338 -0.0555 C 0 0 0 0 0 0 4.8931 -7.1097 -0.3948 C 0 0 0 0 0 0 3.8339 -6.1918 -0.1355 C 0 0 0 0 0 0 2.7439 -6.7966 0.3317 N 0 0 0 0 0 0 2.4609 -8.8166 0.6937 H 0 0 0 0 0 0 3.0967 -8.0978 0.3739 N 0 0 0 0 0 0 4.0040 -4.7193 -0.3865 C 0 0 0 0 0 0 5.0519 -4.2389 -0.8225 O 0 0 0 0 0 0 2.9107 -4.0076 -0.0883 N 0 0 0 0 0 0 2.7977 -2.6635 -0.2217 N 0 0 0 0 0 0 1.6770 -2.1284 0.1091 C 0 0 0 0 0 0 1.4177 -0.6759 0.0139 C 0 0 0 0 0 0 0.1395 -0.2234 0.4115 C 0 0 0 0 0 0 -0.1945 1.1418 0.3543 C 0 0 0 0 0 0 0.7469 2.0792 -0.1028 C 0 0 0 0 0 0 2.0240 1.6469 -0.5027 C 0 0 0 0 0 0 2.3664 0.2814 -0.4484 C 0 0 0 0 0 0 3.6243 -0.0628 -0.8528 O 0 0 0 0 0 0 -2.0300 1.7525 0.9304 Br 0 0 0 0 0 0 3.9944 -10.4169 1.7355 H 0 0 0 0 0 0 5.4494 -11.3138 1.3293 H 0 0 0 0 0 0 5.5735 -9.6973 2.0117 H 0 0 0 0 0 0 4.1294 -10.2203 -2.0352 H 0 0 0 0 0 0 4.5889 -11.6255 -1.0821 H 0 0 0 0 0 0 3.1322 -10.7292 -0.6809 H 0 0 0 0 0 0 7.0653 -9.0457 0.0208 H 0 0 0 0 0 0 6.8811 -10.6619 -0.6452 H 0 0 0 0 0 0 6.4785 -9.2582 -1.6236 H 0 0 0 0 0 0 5.8776 -6.8803 -0.7758 H 0 0 0 0 0 0 2.1192 -4.5314 0.2618 H 0 0 0 0 0 0 0.8670 -2.7594 0.4797 H 0 0 0 0 0 0 -0.6046 -0.9208 0.7672 H 0 0 0 0 0 0 0.4891 3.1271 -0.1462 H 0 0 0 0 0 0 2.7490 2.3669 -0.8544 H 0 0 0 0 0 0 3.7785 -1.0010 -0.7866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 33 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 M END > ZINC00725532 > 19.4115 > 0.000114105 > 1 > ZINC00725532-155 $$$$ ZINC00753986 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.6787 3.3562 5.9509 C 0 0 0 0 0 0 -3.9570 3.1634 5.3636 O 0 0 0 0 0 0 -4.0697 2.2563 4.3327 C 0 0 0 0 0 0 -2.9983 1.4806 3.8324 C 0 0 0 0 0 0 -3.2093 0.5818 2.7692 C 0 0 0 0 0 0 -4.4777 0.4297 2.1630 C 0 0 0 0 0 0 -5.5544 1.1913 2.6940 C 0 0 0 0 0 0 -5.3425 2.0954 3.7538 C 0 0 0 0 0 0 -6.8246 1.0599 2.2059 O 0 0 0 0 0 0 -4.6413 -0.5008 1.0142 C 0 0 0 0 0 0 -3.7525 -0.5812 -0.0876 C 0 0 0 0 0 0 -4.0735 -1.5623 -1.0432 C 0 0 0 0 0 0 -5.1458 -2.3634 -0.9365 N 0 0 0 0 0 0 -5.9041 -2.1675 0.1149 C 0 0 0 0 0 0 -5.7331 -1.2963 1.0851 N 0 0 0 0 0 0 -7.0019 -2.9525 0.2125 N 0 0 0 0 0 0 -2.5819 0.2932 -0.2879 C 0 0 0 0 0 0 -2.7306 1.6969 -0.3474 C 0 0 0 0 0 0 -1.6123 2.5326 -0.5258 C 0 0 0 0 0 0 -0.3257 1.9792 -0.6514 C 0 0 0 0 0 0 -0.1651 0.5704 -0.6246 C 0 0 0 0 0 0 -1.2885 -0.2567 -0.4337 C 0 0 0 0 0 0 1.0735 -0.0116 -0.7706 O 0 0 0 0 0 0 2.0693 0.8543 -1.3043 C 0 0 0 0 0 0 2.0152 2.2075 -0.5780 C 0 0 0 0 0 0 0.7516 2.8209 -0.8076 O 0 0 0 0 0 0 -2.3078 2.4380 6.4083 H 0 0 0 0 0 0 -1.9536 3.7152 5.2192 H 0 0 0 0 0 0 -2.7537 4.1081 6.7363 H 0 0 0 0 0 0 -2.0033 1.5573 4.2434 H 0 0 0 0 0 0 -2.3746 0.0028 2.4032 H 0 0 0 0 0 0 -6.1733 2.6702 4.1362 H 0 0 0 0 0 0 -6.9000 0.2350 1.7304 H 0 0 0 0 0 0 -3.4590 -1.7024 -1.9206 H 0 0 0 0 0 0 -7.4411 -3.0116 1.1156 H 0 0 0 0 0 0 -7.0274 -3.7603 -0.3872 H 0 0 0 0 0 0 -3.7084 2.1474 -0.2486 H 0 0 0 0 0 0 -1.7396 3.6045 -0.5582 H 0 0 0 0 0 0 -1.1426 -1.3265 -0.3995 H 0 0 0 0 0 0 3.0473 0.3911 -1.1733 H 0 0 0 0 0 0 1.9131 0.9830 -2.3764 H 0 0 0 0 0 0 2.1755 2.0793 0.4935 H 0 0 0 0 0 0 2.8003 2.8682 -0.9456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00753986 > -78.7476 > 5.8834e-05 > 1 > ZINC00753986-156 $$$$ ZINC00754012 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.0261 10.5521 1.5773 C 0 0 0 0 0 0 0.9208 9.2920 0.7102 C 0 0 0 0 0 0 1.5279 8.0555 1.3881 C 0 0 0 0 0 0 1.4030 6.8119 0.5243 C 0 0 0 0 0 0 0.2793 5.9761 0.6843 C 0 0 0 0 0 0 0.1131 4.7900 -0.0658 C 0 0 0 0 0 0 1.1038 4.4910 -1.0404 C 0 0 0 0 0 0 2.2278 5.3234 -1.2089 C 0 0 0 0 0 0 2.3955 6.4916 -0.4272 C 0 0 0 0 0 0 3.4706 7.3480 -0.5472 O 0 0 0 0 0 0 4.4754 7.0366 -1.5010 C 0 0 0 0 0 0 0.9893 3.4025 -1.8600 O 0 0 0 0 0 0 -1.0691 3.9176 0.1787 C 0 0 0 0 0 0 -1.5831 3.5779 1.4558 C 0 0 0 0 0 0 -2.7388 2.7804 1.4555 C 0 0 0 0 0 0 -3.3333 2.3606 0.3247 N 0 0 0 0 0 0 -2.7481 2.7173 -0.7943 C 0 0 0 0 0 0 -1.6687 3.4546 -0.9465 N 0 0 0 0 0 0 -3.3262 2.2753 -1.9352 N 0 0 0 0 0 0 -0.9745 3.9752 2.7253 C 0 0 0 0 0 0 -1.5563 4.6254 3.7878 C 0 0 0 0 0 0 -0.4331 4.9138 5.0892 S 0 0 0 0 0 0 0.8107 4.1100 4.1468 C 0 0 0 0 0 0 0.3695 3.6759 2.9656 N 0 0 0 0 0 0 2.2137 3.9303 4.6087 C 0 0 0 0 0 0 0.5897 11.4117 1.0680 H 0 0 0 0 0 0 0.5015 10.4255 2.5247 H 0 0 0 0 0 0 2.0667 10.7915 1.7986 H 0 0 0 0 0 0 1.4244 9.4658 -0.2420 H 0 0 0 0 0 0 -0.1269 9.1024 0.4740 H 0 0 0 0 0 0 1.0368 7.8740 2.3450 H 0 0 0 0 0 0 2.5788 8.2310 1.6220 H 0 0 0 0 0 0 -0.4690 6.2440 1.4142 H 0 0 0 0 0 0 2.9484 5.0411 -1.9603 H 0 0 0 0 0 0 5.2519 7.8007 -1.4673 H 0 0 0 0 0 0 4.9475 6.0774 -1.2844 H 0 0 0 0 0 0 4.0721 7.0217 -2.5144 H 0 0 0 0 0 0 0.0877 3.0872 -1.8351 H 0 0 0 0 0 0 -3.1992 2.4708 2.3823 H 0 0 0 0 0 0 -3.0650 2.7379 -2.7894 H 0 0 0 0 0 0 -4.2587 1.9064 -1.8521 H 0 0 0 0 0 0 -2.5743 4.9720 3.8868 H 0 0 0 0 0 0 2.3512 4.3808 5.5914 H 0 0 0 0 0 0 2.4513 2.8685 4.6709 H 0 0 0 0 0 0 2.8988 4.4035 3.9052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00754012 > -93.1491 > 6.81912e-05 > 1 > ZINC00754012-157 $$$$ ZINC00759645 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.9562 -2.5703 -6.2752 C 0 0 0 0 0 0 0.6450 -2.1063 -4.9698 O 0 0 0 0 0 0 1.3667 -2.6113 -3.9112 C 0 0 0 0 0 0 2.4061 -3.5625 -4.0339 C 0 0 0 0 0 0 3.0845 -4.0279 -2.8919 C 0 0 0 0 0 0 2.7446 -3.5518 -1.6024 C 0 0 0 0 0 0 1.7175 -2.5866 -1.4785 C 0 0 0 0 0 0 1.0333 -2.1375 -2.6297 C 0 0 0 0 0 0 1.3091 -2.0542 -0.1042 C 0 0 1 0 0 0 2.1190 -2.2416 0.6005 H 0 0 0 0 0 0 1.1278 -0.5451 -0.0813 C 0 0 0 0 0 0 2.1535 0.3051 -0.5493 C 0 0 0 0 0 0 1.9808 1.7012 -0.5265 C 0 0 0 0 0 0 0.7833 2.2532 -0.0284 C 0 0 0 0 0 0 -0.2363 1.4069 0.4468 C 0 0 0 0 0 0 -0.0712 0.0072 0.4258 C 0 0 0 0 0 0 -1.0938 -0.7780 0.9100 O 0 0 0 0 0 0 -0.9830 -2.1470 0.9260 C 0 0 0 0 0 0 0.1091 -2.7928 0.4573 C 0 0 0 0 0 0 0.2071 -4.2179 0.4918 C 0 0 0 0 0 0 0.2461 -5.3754 0.5515 N 0 0 0 0 0 0 -2.1083 -2.7450 1.4629 N 0 0 0 0 0 0 0.6133 3.6073 -0.0043 O 0 0 0 0 0 0 3.2353 2.7363 -1.1069 Cl 0 0 0 0 0 0 3.3636 -3.9844 -0.4495 O 0 0 0 0 0 0 4.1448 -5.1691 -0.5122 C 0 0 0 0 0 0 0.7995 -3.6462 -6.3638 H 0 0 0 0 0 0 0.3009 -2.0817 -6.9962 H 0 0 0 0 0 0 1.9844 -2.3301 -6.5490 H 0 0 0 0 0 0 2.7009 -3.9562 -4.9941 H 0 0 0 0 0 0 3.8682 -4.7555 -3.0341 H 0 0 0 0 0 0 0.2363 -1.4139 -2.5353 H 0 0 0 0 0 0 3.0722 -0.1130 -0.9344 H 0 0 0 0 0 0 -1.1513 1.8323 0.8315 H 0 0 0 0 0 0 -2.2318 -3.7476 1.5259 H 0 0 0 0 0 0 -2.8964 -2.1882 1.7650 H 0 0 0 0 0 0 1.3719 4.0520 -0.3575 H 0 0 0 0 0 0 3.5805 -5.9986 -0.9414 H 0 0 0 0 0 0 5.0574 -5.0140 -1.0887 H 0 0 0 0 0 0 4.4385 -5.4591 0.4965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 3 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00759645 > 9_S_19_11_7_10 > 33.8505 > 7.90449e-05 > 1 > 9_S_19_11_7_10 > 9_S_19_11_7_10 > ZINC00759645-158 $$$$ ZINC00759646 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.7049 1.9058 -0.4999 C 0 0 0 0 0 0 -2.4676 1.2097 -0.5246 O 0 0 0 0 0 0 -1.3123 1.9297 -0.3160 C 0 0 0 0 0 0 -1.2709 3.3239 -0.0818 C 0 0 0 0 0 0 -0.0409 3.9747 0.1290 C 0 0 0 0 0 0 1.1757 3.2506 0.1068 C 0 0 0 0 0 0 1.1387 1.8589 -0.1452 C 0 0 0 0 0 0 -0.1023 1.2133 -0.3409 C 0 0 0 0 0 0 2.4272 1.0353 -0.1657 C 0 0 2 0 0 0 3.2711 1.7065 -0.3240 H 0 0 0 0 0 0 2.4923 0.0624 -1.3319 C 0 0 0 0 0 0 2.2883 0.5161 -2.6534 C 0 0 0 0 0 0 2.3491 -0.3883 -3.7294 C 0 0 0 0 0 0 2.6215 -1.7501 -3.4884 C 0 0 0 0 0 0 2.8339 -2.2020 -2.1721 C 0 0 0 0 0 0 2.7732 -1.3021 -1.0889 C 0 0 0 0 0 0 2.9969 -1.7910 0.1791 O 0 0 0 0 0 0 2.9630 -0.9580 1.2707 C 0 0 0 0 0 0 2.6930 0.3633 1.1680 C 0 0 0 0 0 0 2.6715 1.2135 2.3162 C 0 0 0 0 0 0 2.6768 1.8659 3.2749 N 0 0 0 0 0 0 3.2274 -1.6411 2.4436 N 0 0 0 0 0 0 2.6819 -2.6297 -4.5304 O 0 0 0 0 0 0 2.0916 0.1705 -5.3430 Cl 0 0 0 0 0 0 2.4061 3.8329 0.3231 O 0 0 0 0 0 0 2.4412 5.1317 0.8973 C 0 0 0 0 0 0 -3.7506 2.6652 -1.2817 H 0 0 0 0 0 0 -4.5173 1.2013 -0.6775 H 0 0 0 0 0 0 -3.8802 2.3731 0.4700 H 0 0 0 0 0 0 -2.1703 3.9190 -0.0543 H 0 0 0 0 0 0 -0.0587 5.0387 0.3066 H 0 0 0 0 0 0 -0.1341 0.1474 -0.5155 H 0 0 0 0 0 0 2.0767 1.5584 -2.8433 H 0 0 0 0 0 0 3.0462 -3.2451 -1.9904 H 0 0 0 0 0 0 3.3916 -2.6388 2.4361 H 0 0 0 0 0 0 3.2109 -1.2076 3.3581 H 0 0 0 0 0 0 2.5143 -2.1931 -5.3546 H 0 0 0 0 0 0 1.8631 5.1767 1.8216 H 0 0 0 0 0 0 3.4719 5.3880 1.1421 H 0 0 0 0 0 0 2.0716 5.8849 0.2007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 3 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00759646 > 9_R_19_11_7_10 > 33.8505 > 6.96387e-05 > 1 > 9_R_19_11_7_10 > 9_R_19_11_7_10 > ZINC00759646-159 $$$$ ZINC00761983 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.4851 0.6646 0.4711 C 0 0 0 0 0 0 -2.0084 0.7616 0.2312 C 0 0 0 0 0 0 -1.2221 1.8804 0.1028 C 0 0 0 0 0 0 0.1179 1.4532 -0.1679 C 0 0 0 0 0 0 1.3539 2.0981 -0.4191 C 0 0 0 0 0 0 2.5362 1.3621 -0.6202 C 0 0 0 0 0 0 2.5124 -0.0444 -0.5758 C 0 0 0 0 0 0 1.2990 -0.7126 -0.3343 C 0 0 0 0 0 0 0.1152 0.0277 -0.1381 C 0 0 0 0 0 0 -1.1974 -0.3688 0.1094 N 0 0 0 0 0 0 -1.6527 -1.7470 0.2266 C 0 0 0 0 0 0 -1.9620 -2.1308 1.6391 C 0 0 0 0 0 0 -3.1449 -2.6177 2.1349 C 0 0 0 0 0 0 -3.1012 -2.8784 3.5359 C 0 0 0 0 0 0 -1.8825 -2.5891 4.0905 C 0 0 0 0 0 0 -0.7618 -1.9898 2.8999 S 0 0 0 0 0 0 3.7024 2.0254 -0.8532 O 0 0 0 0 0 0 -1.6032 3.3185 0.1778 C 0 0 0 0 0 0 -1.4498 4.0457 -0.8024 O 0 0 0 0 0 0 -2.1321 3.7655 1.3476 N 0 0 0 0 0 0 -2.0413 3.0612 2.6435 C 0 0 0 0 0 0 -3.4052 2.9993 3.3549 C 0 0 0 0 0 0 -4.0159 4.3976 3.5026 C 0 0 0 0 0 0 -4.0844 5.0914 2.1379 C 0 0 0 0 0 0 -2.7052 5.1194 1.4540 C 0 0 0 0 0 0 -5.3180 4.2918 4.0333 O 0 0 0 0 0 0 -3.6909 0.2665 1.4647 H 0 0 0 0 0 0 -3.9687 1.6386 0.3958 H 0 0 0 0 0 0 -3.9609 0.0129 -0.2613 H 0 0 0 0 0 0 1.3886 3.1769 -0.4604 H 0 0 0 0 0 0 3.4151 -0.6193 -0.7245 H 0 0 0 0 0 0 1.2816 -1.7899 -0.2958 H 0 0 0 0 0 0 -2.5300 -1.8786 -0.4067 H 0 0 0 0 0 0 -0.8945 -2.4166 -0.1773 H 0 0 0 0 0 0 -4.0339 -2.7925 1.5463 H 0 0 0 0 0 0 -3.9529 -3.2647 4.0777 H 0 0 0 0 0 0 -1.5701 -2.6920 5.1200 H 0 0 0 0 0 0 4.4436 1.4619 -1.0125 H 0 0 0 0 0 0 -1.6335 2.0538 2.5726 H 0 0 0 0 0 0 -1.3327 3.6084 3.2664 H 0 0 0 0 0 0 -3.2890 2.5298 4.3323 H 0 0 0 0 0 0 -4.0821 2.3615 2.7858 H 0 0 0 0 0 0 -3.4077 4.9967 4.1829 H 0 0 0 0 0 0 -4.4635 6.1077 2.2526 H 0 0 0 0 0 0 -4.7942 4.5706 1.4931 H 0 0 0 0 0 0 -2.0159 5.7437 2.0234 H 0 0 0 0 0 0 -2.8142 5.6033 0.4818 H 0 0 0 0 0 0 -5.2665 3.9681 4.9204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00761983 > 20.1986 > 5.51527e-05 > 1 > ZINC00761983-160 $$$$ ZINC00762712 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.3010 1.2116 -0.3788 C 0 0 0 0 0 0 -1.0955 2.0365 -0.0423 C 0 0 0 0 0 0 -1.0058 3.3871 0.1818 C 0 0 0 0 0 0 0.3695 3.7047 0.4457 C 0 0 0 0 0 0 1.1105 4.8853 0.7055 C 0 0 0 0 0 0 2.4955 4.8415 0.9514 C 0 0 0 0 0 0 3.1806 3.6122 0.9394 C 0 0 0 0 0 0 2.4757 2.4261 0.6699 C 0 0 0 0 0 0 1.0903 2.4748 0.4169 C 0 0 0 0 0 0 0.1735 1.4746 0.1084 N 0 0 0 0 0 0 0.4911 0.0609 -0.0245 C 0 0 0 0 0 0 0.2818 -0.6910 1.2497 C 0 0 0 0 0 0 0.4319 -0.3722 2.5717 C 0 0 0 0 0 0 0.0652 -1.5317 3.3092 C 0 0 0 0 0 0 -0.2811 -2.4730 2.3820 C 0 0 0 0 0 0 -0.1539 -1.9754 1.1217 O 0 0 0 0 0 0 3.1643 6.0003 1.2039 O 0 0 0 0 0 0 -2.0847 4.4127 0.1067 C 0 0 0 0 0 0 -2.7707 4.5279 -0.9098 O 0 0 0 0 0 0 -2.2695 5.1877 1.1995 N 0 0 0 0 0 0 -1.7998 4.8824 2.5535 C 0 0 0 0 0 0 -2.7759 5.5926 3.4899 C 0 0 0 0 0 0 -3.2083 6.8156 2.6929 C 0 0 0 0 0 0 -3.1608 6.3537 1.2269 C 0 0 1 0 0 0 -4.1563 6.0065 0.9433 H 0 0 0 0 0 0 -2.7224 7.4636 0.2446 C 0 0 0 0 0 0 -1.3942 7.8737 0.5163 O 0 0 0 0 0 0 -2.3850 0.3499 0.2841 H 0 0 0 0 0 0 -3.2212 1.7880 -0.2830 H 0 0 0 0 0 0 -2.2471 0.8483 -1.4051 H 0 0 0 0 0 0 0.6029 5.8401 0.7220 H 0 0 0 0 0 0 4.2433 3.5675 1.1300 H 0 0 0 0 0 0 2.9985 1.4828 0.6551 H 0 0 0 0 0 0 -0.1169 -0.3673 -0.8216 H 0 0 0 0 0 0 1.5256 -0.0442 -0.3503 H 0 0 0 0 0 0 0.7619 0.5825 2.9558 H 0 0 0 0 0 0 0.0548 -1.6608 4.3818 H 0 0 0 0 0 0 -0.6239 -3.4962 2.4418 H 0 0 0 0 0 0 4.0906 5.8904 1.3529 H 0 0 0 0 0 0 -1.7644 3.8112 2.7590 H 0 0 0 0 0 0 -0.7960 5.2878 2.6833 H 0 0 0 0 0 0 -2.3285 5.8495 4.4508 H 0 0 0 0 0 0 -3.6379 4.9518 3.6808 H 0 0 0 0 0 0 -2.4930 7.6215 2.8646 H 0 0 0 0 0 0 -4.1916 7.1843 2.9858 H 0 0 0 0 0 0 -2.7896 7.1239 -0.7899 H 0 0 0 0 0 0 -3.3881 8.3234 0.3309 H 0 0 0 0 0 0 -1.1259 8.5012 -0.1390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 17 39 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 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00762712 > 24_S_20_26_23_25 > 26.0038 > 7.58511e-05 > 1 > 24_S_20_26_23_25 > 24_S_20_26_23_25 > ZINC00762712-161 $$$$ ZINC00762883 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.7972 1.1209 0.1282 C 0 0 0 0 0 0 -2.3391 0.8246 -0.0526 C 0 0 0 0 0 0 -1.7178 -0.3874 -0.2191 C 0 0 0 0 0 0 -0.3051 -0.1536 -0.3218 C 0 0 0 0 0 0 0.8526 -0.9614 -0.4550 C 0 0 0 0 0 0 2.1360 -0.3922 -0.5505 C 0 0 0 0 0 0 2.2975 1.0052 -0.5108 C 0 0 0 0 0 0 1.1696 1.8314 -0.3644 C 0 0 0 0 0 0 -0.1141 1.2582 -0.2626 C 0 0 0 0 0 0 -1.3721 1.8315 -0.0938 N 0 0 0 0 0 0 -1.6338 3.2590 0.0216 C 0 0 0 0 0 0 -2.0802 3.8688 -1.2689 C 0 0 0 0 0 0 -3.2922 4.4480 -1.5476 C 0 0 0 0 0 0 -3.3884 4.9334 -2.8847 C 0 0 0 0 0 0 -2.2452 4.7203 -3.6086 C 0 0 0 0 0 0 -1.0254 3.9176 -2.6596 S 0 0 0 0 0 0 3.2186 -1.2070 -0.6848 O 0 0 0 0 0 0 -2.3249 -1.7485 -0.2267 C 0 0 0 0 0 0 -3.0228 -2.1299 0.7141 O 0 0 0 0 0 0 -2.0780 -2.5220 -1.3082 N 0 0 0 0 0 0 -1.6102 -2.0439 -2.6120 C 0 0 0 0 0 0 -2.1317 -3.0604 -3.6264 C 0 0 0 0 0 0 -2.1547 -4.3659 -2.8434 C 0 0 0 0 0 0 -2.4509 -3.9391 -1.3960 C 0 0 1 0 0 0 -3.5288 -3.9999 -1.2334 H 0 0 0 0 0 0 -1.7383 -4.8113 -0.3374 C 0 0 0 0 0 0 -0.3322 -4.6866 -0.4526 O 0 0 0 0 0 0 -3.9794 1.6146 1.0825 H 0 0 0 0 0 0 -4.1645 1.7674 -0.6685 H 0 0 0 0 0 0 -4.3974 0.2112 0.1133 H 0 0 0 0 0 0 0.7501 -2.0373 -0.4909 H 0 0 0 0 0 0 3.2777 1.4531 -0.5879 H 0 0 0 0 0 0 1.2897 2.9026 -0.3333 H 0 0 0 0 0 0 -2.3823 3.4177 0.7978 H 0 0 0 0 0 0 -0.7337 3.7612 0.3753 H 0 0 0 0 0 0 -4.1078 4.5376 -0.8447 H 0 0 0 0 0 0 -4.2800 5.4141 -3.2614 H 0 0 0 0 0 0 -2.0412 4.9817 -4.6371 H 0 0 0 0 0 0 4.0424 -0.7493 -0.7480 H 0 0 0 0 0 0 -1.9607 -1.0372 -2.8460 H 0 0 0 0 0 0 -0.5200 -2.0349 -2.6189 H 0 0 0 0 0 0 -1.5150 -3.1154 -4.5242 H 0 0 0 0 0 0 -3.1449 -2.7930 -3.9301 H 0 0 0 0 0 0 -1.1728 -4.8368 -2.9113 H 0 0 0 0 0 0 -2.8851 -5.0770 -3.2298 H 0 0 0 0 0 0 -2.0427 -4.5334 0.6727 H 0 0 0 0 0 0 -2.0170 -5.8579 -0.4666 H 0 0 0 0 0 0 0.0782 -5.1673 0.2513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 17 39 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 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00762883 > 24_S_20_26_23_25 > 28.0194 > 7.27824e-05 > 1 > 24_S_20_26_23_25 > 24_S_20_26_23_25 > ZINC00762883-162 $$$$ ZINC00763640 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.9736 4.3773 -4.9775 C 0 0 0 0 0 0 0.6991 4.8730 -4.3605 C 0 0 0 0 0 0 0.3150 4.8772 -3.0413 C 0 0 0 0 0 0 -0.9922 5.4727 -2.9637 C 0 0 0 0 0 0 -1.9097 5.7908 -1.9291 C 0 0 0 0 0 0 -3.1560 6.3814 -2.2074 C 0 0 0 0 0 0 -3.5221 6.6756 -3.5334 C 0 0 0 0 0 0 -2.6311 6.3831 -4.5803 C 0 0 0 0 0 0 -1.3811 5.7948 -4.2979 C 0 0 0 0 0 0 -0.3296 5.4217 -5.1299 N 0 0 0 0 0 0 -0.3058 5.5852 -6.5778 C 0 0 0 0 0 0 -0.6206 4.2864 -7.3034 C 0 0 0 0 0 0 -1.8254 3.5854 -7.0281 C 0 0 0 0 0 0 -2.1295 2.3772 -7.6959 C 0 0 0 0 0 0 -1.2049 1.8997 -8.6373 C 0 0 0 0 0 0 -0.0356 2.5779 -8.9111 C 0 0 0 0 0 0 0.2900 3.7794 -8.2626 C 0 0 0 0 0 0 0.6717 1.9035 -9.8525 O 0 0 0 0 0 0 -0.0932 0.7677 -10.1660 C 0 0 0 0 0 0 -1.2691 0.7778 -9.3978 O 0 0 0 0 0 0 -4.0021 6.6644 -1.1790 O 0 0 0 0 0 0 1.0858 4.4192 -1.8520 C 0 0 0 0 0 0 2.3019 4.5697 -1.7531 O 0 0 0 0 0 0 0.3610 3.7729 -0.9349 N 0 0 0 0 0 0 0.8521 3.1906 0.3036 C 0 0 1 0 0 0 1.9126 2.9470 0.2075 H 0 0 0 0 0 0 0.6876 4.1908 1.4590 C 0 0 0 0 0 0 0.0770 1.8861 0.5498 C 0 0 0 0 0 0 -1.3145 2.1305 0.4182 O 0 0 0 0 0 0 1.7718 3.6451 -5.7588 H 0 0 0 0 0 0 2.5391 5.1993 -5.4159 H 0 0 0 0 0 0 2.6180 3.8921 -4.2452 H 0 0 0 0 0 0 -1.6545 5.5840 -0.9005 H 0 0 0 0 0 0 -4.4774 7.1279 -3.7583 H 0 0 0 0 0 0 -2.9090 6.6121 -5.5967 H 0 0 0 0 0 0 -1.0267 6.3467 -6.8741 H 0 0 0 0 0 0 0.6728 5.9651 -6.8726 H 0 0 0 0 0 0 -2.5195 3.9703 -6.2953 H 0 0 0 0 0 0 -3.0406 1.8357 -7.4898 H 0 0 0 0 0 0 1.2125 4.2908 -8.4936 H 0 0 0 0 0 0 -0.3487 0.7800 -11.2262 H 0 0 0 0 0 0 0.4810 -0.1325 -9.9435 H 0 0 0 0 0 0 -4.8131 7.0707 -1.4433 H 0 0 0 0 0 0 -0.6237 3.6195 -1.1059 H 0 0 0 0 0 0 1.2540 5.1035 1.2703 H 0 0 0 0 0 0 -0.3575 4.4697 1.5993 H 0 0 0 0 0 0 1.0474 3.7692 2.3975 H 0 0 0 0 0 0 0.2973 1.4841 1.5401 H 0 0 0 0 0 0 0.3740 1.1276 -0.1766 H 0 0 0 0 0 0 -1.7863 1.3357 0.6202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00763640 > 25_S_24_28_27_26 > -0.481966 > 0.00017453 > 1 > 25_S_24_28_27_26 > 25_S_24_28_27_26 > ZINC00763640-163 $$$$ ZINC00765697 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.5919 -2.7153 7.7475 C 0 0 0 0 0 0 7.0861 -2.3478 9.0142 C 0 0 0 0 0 0 7.0835 -0.9944 9.4003 C 0 0 0 0 0 0 6.5860 -0.0245 8.5124 C 0 0 0 0 0 0 6.0807 -0.3653 7.2236 C 0 0 0 0 0 0 6.0955 -1.7333 6.8647 C 0 0 0 0 0 0 5.6549 0.8461 6.5735 C 0 0 0 0 0 0 5.8998 1.8692 7.4541 C 0 0 0 0 0 0 6.4564 1.3453 8.6097 N 0 0 0 0 0 0 6.7215 1.9050 9.4060 H 0 0 0 0 0 0 5.0570 0.9739 5.2073 C 0 0 0 0 0 0 3.5686 0.6056 5.2021 C 0 0 0 0 0 0 2.9903 0.7190 3.8736 N 0 0 0 0 0 0 1.7149 0.4790 3.5452 C 0 0 0 0 0 0 1.3455 0.6143 2.2645 N 0 0 0 0 0 0 0.0495 0.3318 2.1438 C 0 0 0 0 0 0 -0.6699 -0.0983 3.6804 S 0 0 0 0 0 0 0.8108 0.1093 4.4676 N 0 0 0 0 0 0 -0.5910 0.3946 0.9507 N 0 0 0 0 0 0 0.0122 0.9536 -0.2595 C 0 0 0 0 0 0 -0.6468 2.2971 -0.6119 C 0 0 0 0 0 0 -2.1710 2.1435 -0.7510 C 0 0 0 0 0 0 -2.7756 1.4835 0.5051 C 0 0 2 0 0 0 -2.6220 2.1614 1.3468 H 0 0 0 0 0 0 -2.0305 0.1655 0.8077 C 0 0 0 0 0 0 -4.2913 1.2666 0.3434 C 0 0 0 0 0 0 -4.8593 0.8262 1.5608 O 0 0 0 0 0 0 6.5920 -3.7550 7.4510 H 0 0 0 0 0 0 7.4649 -3.1043 9.6874 H 0 0 0 0 0 0 7.4597 -0.7074 10.3700 H 0 0 0 0 0 0 5.7167 -2.0239 5.8967 H 0 0 0 0 0 0 5.7187 2.9303 7.3467 H 0 0 0 0 0 0 5.5977 0.3295 4.5130 H 0 0 0 0 0 0 5.1859 1.9924 4.8391 H 0 0 0 0 0 0 3.0194 1.2549 5.8860 H 0 0 0 0 0 0 3.4326 -0.4160 5.5610 H 0 0 0 0 0 0 3.5926 0.9830 3.1102 H 0 0 0 0 0 0 -0.1213 0.2451 -1.0779 H 0 0 0 0 0 0 1.0893 1.0870 -0.1530 H 0 0 0 0 0 0 -0.4192 3.0263 0.1669 H 0 0 0 0 0 0 -0.2222 2.6896 -1.5364 H 0 0 0 0 0 0 -2.6267 3.1188 -0.9236 H 0 0 0 0 0 0 -2.3919 1.5343 -1.6283 H 0 0 0 0 0 0 -2.4545 -0.3034 1.6952 H 0 0 0 0 0 0 -2.1911 -0.5459 -0.0033 H 0 0 0 0 0 0 -4.7760 2.1998 0.0527 H 0 0 0 0 0 0 -4.4966 0.5380 -0.4424 H 0 0 0 0 0 0 -5.7956 0.7421 1.4532 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00765697 > 23_R_26_25_22_24 > -0.519497 > 8.00535e-05 > 1 > 23_R_26_25_22_24 > 23_R_26_25_22_24 > ZINC00765697-164 $$$$ ZINC00778548 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.8900 4.8711 -0.7572 C 0 0 0 0 0 0 6.5411 5.3069 -0.1445 C 0 0 0 0 0 0 6.0786 6.5589 -0.9204 C 0 0 0 0 0 0 6.7811 5.7043 1.3277 C 0 0 0 0 0 0 5.4852 4.1582 -0.2874 C 0 0 1 0 0 0 5.4642 3.8828 -1.3436 H 0 0 0 0 0 0 5.8462 2.8579 0.4781 C 0 0 0 0 0 0 4.8890 1.6881 0.1722 C 0 0 0 0 0 0 3.4358 2.0954 0.1879 C 0 0 0 0 0 0 3.0934 3.4193 0.1173 C 0 0 0 0 0 0 1.3759 3.6435 0.0450 S 0 0 0 0 0 0 1.0835 1.9160 0.1041 C 0 0 0 0 0 0 2.2822 1.2301 0.2060 C 0 0 0 0 0 0 2.3337 -0.2654 0.2756 C 0 0 0 0 0 0 1.6149 -0.9976 -0.3953 O 0 0 0 0 0 0 3.1455 -0.7716 1.1946 N 0 0 0 0 0 0 -0.1569 1.3566 0.0369 N 0 0 0 0 0 0 -1.3743 1.9183 0.1338 C 0 0 0 0 0 0 -1.5888 3.1110 0.3515 O 0 0 0 0 0 0 -2.5115 0.9435 -0.0333 C 0 0 0 0 0 0 -3.8542 1.4006 -0.0438 C 0 0 0 0 0 0 -4.9050 0.5567 -0.1915 N 0 0 0 0 0 0 -4.6064 -0.7549 -0.3299 C 0 0 0 0 0 0 -3.2732 -1.2210 -0.3191 C 0 0 0 0 0 0 -2.2232 -0.3809 -0.1699 N 0 0 0 0 0 0 4.0342 4.5779 0.0627 C 0 0 0 0 0 0 7.7704 4.5269 -1.7852 H 0 0 0 0 0 0 8.6029 5.6964 -0.7752 H 0 0 0 0 0 0 8.3646 4.0695 -0.1927 H 0 0 0 0 0 0 5.1922 7.0131 -0.4772 H 0 0 0 0 0 0 6.8491 7.3309 -0.9297 H 0 0 0 0 0 0 5.8454 6.3217 -1.9592 H 0 0 0 0 0 0 7.1773 4.8768 1.9158 H 0 0 0 0 0 0 7.5058 6.5162 1.4006 H 0 0 0 0 0 0 5.8708 6.0504 1.8160 H 0 0 0 0 0 0 5.8047 3.0595 1.5487 H 0 0 0 0 0 0 6.8634 2.5332 0.2672 H 0 0 0 0 0 0 5.0949 0.8920 0.8842 H 0 0 0 0 0 0 5.1316 1.2826 -0.8110 H 0 0 0 0 0 0 3.6594 -0.1509 1.7972 H 0 0 0 0 0 0 3.1722 -1.7722 1.3033 H 0 0 0 0 0 0 -0.1972 0.3543 -0.1188 H 0 0 0 0 0 0 -4.0925 2.4491 0.0654 H 0 0 0 0 0 0 -5.4345 -1.4380 -0.4496 H 0 0 0 0 0 0 -3.0502 -2.2720 -0.4303 H 0 0 0 0 0 0 3.6634 5.2972 -0.6677 H 0 0 0 0 0 0 4.0053 5.0811 1.0281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00778548 > 5_S_2_26_7_6 > 31.7172 > 7.8965e-05 > 1 > 5_S_2_26_7_6 > 5_S_2_26_7_6 > ZINC00778548-165 $$$$ ZINC00778549 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.8675 -11.0183 -0.8247 C 0 0 0 0 0 0 2.1875 -10.6757 -0.1012 C 0 0 0 0 0 0 3.2596 -11.6511 -0.6343 C 0 0 0 0 0 0 2.0015 -10.9364 1.4090 C 0 0 0 0 0 0 2.6034 -9.1959 -0.4032 C 0 0 2 0 0 0 2.8193 -9.1446 -1.4720 H 0 0 0 0 0 0 3.9070 -8.7400 0.3055 C 0 0 0 0 0 0 4.3851 -7.3514 -0.1611 C 0 0 0 0 0 0 3.2734 -6.3346 -0.1807 C 0 0 0 0 0 0 1.9672 -6.7434 -0.1738 C 0 0 0 0 0 0 0.8697 -5.4015 -0.1594 S 0 0 0 0 0 0 2.1856 -4.2417 -0.1513 C 0 0 0 0 0 0 3.4035 -4.8995 -0.1975 C 0 0 0 0 0 0 4.7089 -4.1634 -0.2226 C 0 0 0 0 0 0 4.9099 -3.1214 0.3915 O 0 0 0 0 0 0 5.6318 -4.6569 -1.0386 N 0 0 0 0 0 0 2.0055 -2.8924 -0.0964 N 0 0 0 0 0 0 0.8898 -2.1536 -0.2245 C 0 0 0 0 0 0 -0.2323 -2.6004 -0.4633 O 0 0 0 0 0 0 1.1163 -0.6722 -0.0632 C 0 0 0 0 0 0 0.0216 0.2294 -0.0915 C 0 0 0 0 0 0 0.1826 1.5681 0.0496 N 0 0 0 0 0 0 1.4507 2.0053 0.2206 C 0 0 0 0 0 0 2.5481 1.1165 0.2487 C 0 0 0 0 0 0 2.3898 -0.2195 0.1063 N 0 0 0 0 0 0 1.4779 -8.1552 -0.1590 C 0 0 0 0 0 0 0.9311 -10.8085 -1.8931 H 0 0 0 0 0 0 0.6146 -12.0738 -0.7163 H 0 0 0 0 0 0 0.0228 -10.4557 -0.4265 H 0 0 0 0 0 0 4.2006 -11.5731 -0.0912 H 0 0 0 0 0 0 2.9353 -12.6881 -0.5377 H 0 0 0 0 0 0 3.4704 -11.4772 -1.6901 H 0 0 0 0 0 0 1.2376 -10.2962 1.8488 H 0 0 0 0 0 0 1.6939 -11.9664 1.5936 H 0 0 0 0 0 0 2.9239 -10.7799 1.9679 H 0 0 0 0 0 0 3.7287 -8.6956 1.3803 H 0 0 0 0 0 0 4.7177 -9.4512 0.1586 H 0 0 0 0 0 0 4.8073 -7.4483 -1.1613 H 0 0 0 0 0 0 5.1977 -7.0229 0.4881 H 0 0 0 0 0 0 5.4181 -5.4658 -1.5970 H 0 0 0 0 0 0 6.5064 -4.1642 -1.1168 H 0 0 0 0 0 0 2.8331 -2.3299 0.0761 H 0 0 0 0 0 0 -0.9920 -0.1204 -0.2269 H 0 0 0 0 0 0 1.5929 3.0698 0.3354 H 0 0 0 0 0 0 3.5558 1.4806 0.3857 H 0 0 0 0 0 0 1.0022 -8.3315 0.8046 H 0 0 0 0 0 0 0.6940 -8.2661 -0.9085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00778549 > 5_R_2_26_7_6 > 31.0732 > 8.94808e-05 > 1 > 5_R_2_26_7_6 > 5_R_2_26_7_6 > ZINC00778549-166 $$$$ ZINC00784488 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.5355 -0.0213 -0.6255 C 0 0 0 0 0 0 -6.1433 0.9009 0.3805 O 0 0 0 0 0 0 -4.8397 0.8642 0.8260 C 0 0 0 0 0 0 -3.8586 -0.0370 0.3473 C 0 0 0 0 0 0 -2.5447 0.0029 0.8527 C 0 0 0 0 0 0 -2.1838 0.9381 1.8530 C 0 0 0 0 0 0 -3.1671 1.8246 2.3433 C 0 0 0 0 0 0 -4.4773 1.7926 1.8209 C 0 0 0 0 0 0 -2.8038 2.7088 3.2890 N 0 0 0 0 0 0 -3.3487 3.1186 4.4922 C 0 0 0 0 0 0 -2.6709 3.8520 5.3703 N 0 0 0 0 0 0 -3.3983 4.1434 6.5334 C 0 0 0 0 0 0 -4.6567 3.5877 6.4998 C 0 0 0 0 0 0 -4.9647 2.6964 5.0350 S 0 0 0 0 0 0 -2.7875 4.9523 7.5989 C 0 0 0 0 0 0 -3.4094 5.0557 8.8661 C 0 0 0 0 0 0 -2.8318 5.8336 9.8896 C 0 0 0 0 0 0 -1.6268 6.5129 9.6454 C 0 0 0 0 0 0 -0.9974 6.4222 8.3952 C 0 0 0 0 0 0 -1.5739 5.6452 7.3726 C 0 0 0 0 0 0 0.1732 7.1025 8.2071 O 0 0 0 0 0 0 -1.0284 7.2756 10.5958 O 0 0 0 0 0 0 -0.9145 1.0466 2.3874 O 0 0 0 0 0 0 0.0817 0.1386 1.9424 C 0 0 0 0 0 0 -7.5866 0.1359 -0.8670 H 0 0 0 0 0 0 -5.9620 0.1212 -1.5424 H 0 0 0 0 0 0 -6.4262 -1.0521 -0.2859 H 0 0 0 0 0 0 -4.0863 -0.7666 -0.4144 H 0 0 0 0 0 0 -1.8288 -0.6966 0.4513 H 0 0 0 0 0 0 -5.2210 2.4900 2.1749 H 0 0 0 0 0 0 -1.7981 2.8032 3.3042 H 0 0 0 0 0 0 -5.4300 3.6492 7.2478 H 0 0 0 0 0 0 -4.3325 4.5349 9.0686 H 0 0 0 0 0 0 -3.3075 5.9090 10.8563 H 0 0 0 0 0 0 -1.0909 5.5777 6.4092 H 0 0 0 0 0 0 0.5283 6.9831 7.3389 H 0 0 0 0 0 0 -0.2434 7.6171 10.1823 H 0 0 0 0 0 0 -0.1977 -0.8947 2.1526 H 0 0 0 0 0 0 1.0137 0.3409 2.4701 H 0 0 0 0 0 0 0.2765 0.2519 0.8752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00784488 > -31.7871 > 0.000144557 > 1 > ZINC00784488-167 $$$$ ZINC00790654 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 10.6168 -5.1780 1.7980 C 0 0 0 0 0 0 9.4815 -4.3782 1.1430 C 0 0 1 0 0 0 9.8975 -3.4333 0.7889 H 0 0 0 0 0 0 8.9031 -5.1104 -0.0855 C 0 0 0 0 0 0 7.8026 -4.3023 -0.8042 C 0 0 0 0 0 0 6.8277 -3.6479 0.1481 C 0 0 0 0 0 0 7.1329 -3.5348 1.4795 C 0 0 0 0 0 0 5.9198 -2.6579 2.3541 S 0 0 0 0 0 0 4.9611 -2.4174 0.9065 C 0 0 0 0 0 0 5.5663 -3.0290 -0.1786 C 0 0 0 0 0 0 4.9594 -2.9840 -1.5483 C 0 0 0 0 0 0 4.3971 -1.9948 -2.0065 O 0 0 0 0 0 0 4.9673 -4.1279 -2.2200 N 0 0 0 0 0 0 3.8022 -1.7028 0.8751 N 0 0 0 0 0 0 3.0262 -1.2553 1.8774 C 0 0 0 0 0 0 3.2186 -1.4898 3.0700 O 0 0 0 0 0 0 1.8007 -0.4336 1.4508 C 0 0 1 0 0 0 0.9161 -1.0522 1.6097 H 0 0 0 0 0 0 1.6716 0.8740 2.2571 C 0 0 0 0 0 0 0.4842 1.5619 1.8715 O 0 0 0 0 0 0 0.2912 1.6479 0.5121 C 0 0 0 0 0 0 -0.6415 2.5779 0.0141 C 0 0 0 0 0 0 -0.8485 2.7025 -1.3737 C 0 0 0 0 0 0 -0.1222 1.8940 -2.2695 C 0 0 0 0 0 0 0.8033 0.9534 -1.7769 C 0 0 0 0 0 0 1.0045 0.8160 -0.3901 C 0 0 0 0 0 0 1.9031 -0.1226 0.0584 O 0 0 0 0 0 0 8.3643 -4.0459 2.1514 C 0 0 0 0 0 0 11.4265 -5.3641 1.0918 H 0 0 0 0 0 0 11.0395 -4.6362 2.6449 H 0 0 0 0 0 0 10.2657 -6.1435 2.1637 H 0 0 0 0 0 0 8.4784 -6.0580 0.2489 H 0 0 0 0 0 0 9.6936 -5.3639 -0.7929 H 0 0 0 0 0 0 7.3017 -4.9680 -1.5037 H 0 0 0 0 0 0 8.2750 -3.5285 -1.4106 H 0 0 0 0 0 0 5.3497 -4.9520 -1.7875 H 0 0 0 0 0 0 4.5267 -4.1501 -3.1249 H 0 0 0 0 0 0 3.4726 -1.4367 -0.0472 H 0 0 0 0 0 0 2.5377 1.5182 2.0970 H 0 0 0 0 0 0 1.6175 0.6681 3.3268 H 0 0 0 0 0 0 -1.1916 3.2032 0.7017 H 0 0 0 0 0 0 -1.5610 3.4223 -1.7498 H 0 0 0 0 0 0 -0.2759 1.9923 -3.3343 H 0 0 0 0 0 0 1.3578 0.3290 -2.4623 H 0 0 0 0 0 0 8.7228 -3.3166 2.8791 H 0 0 0 0 0 0 8.1005 -4.9389 2.7193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00790654 > 2_S_28_4_1_3 > 17_R_27_15_19_18 > 7.98643 > 8.48183e-05 > 1 > 2_S_28_4_1_3 > 17_R_27_15_19_18 > 2_S_28_4_1_3 > 17_R_27_15_19_18 > ZINC00790654-168 $$$$ ZINC00800372 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.2528 -2.8065 -0.0952 C 0 0 0 0 0 0 1.0492 -2.0533 -0.0874 O 0 0 0 0 0 0 1.1326 -0.6771 -0.0511 C 0 0 0 0 0 0 2.3580 0.0325 -0.0585 C 0 0 0 0 0 0 2.3882 1.4432 -0.0178 C 0 0 0 0 0 0 1.1664 2.1541 0.0362 C 0 0 0 0 0 0 -0.0540 1.4542 0.0393 C 0 0 0 0 0 0 -0.0841 0.0392 -0.0057 C 0 0 0 0 0 0 -1.2488 -0.7010 -0.0039 O 0 0 0 0 0 0 -2.4902 -0.0127 0.0068 C 0 0 0 0 0 0 1.1173 3.8805 0.1034 Cl 0 0 0 0 0 0 3.7445 2.1491 -0.0298 C 0 0 1 0 0 0 3.6155 3.2298 -0.0161 H 0 0 0 0 0 0 4.5446 1.8138 1.2157 C 0 0 0 0 0 0 4.1032 2.2399 2.4864 C 0 0 0 0 0 0 4.8461 1.9159 3.6378 C 0 0 0 0 0 0 6.0327 1.1658 3.5196 C 0 0 0 0 0 0 6.4738 0.7428 2.2511 C 0 0 0 0 0 0 5.7359 1.0625 1.0942 C 0 0 0 0 0 0 6.2029 0.6312 -0.1284 O 0 0 0 0 0 0 5.6676 1.1338 -1.2892 C 0 0 0 0 0 0 4.5267 1.8603 -1.2976 C 0 0 0 0 0 0 3.9911 2.4115 -2.5000 C 0 0 0 0 0 0 3.5843 2.8524 -3.4908 N 0 0 0 0 0 0 6.4265 0.7985 -2.3952 N 0 0 0 0 0 0 6.7604 0.8450 4.6275 O 0 0 0 0 0 0 2.8502 -2.6142 0.7971 H 0 0 0 0 0 0 2.0106 -3.8691 -0.1060 H 0 0 0 0 0 0 2.8493 -2.5961 -0.9839 H 0 0 0 0 0 0 3.3010 -0.4915 -0.0899 H 0 0 0 0 0 0 -0.9624 2.0341 0.0787 H 0 0 0 0 0 0 -2.6000 0.6264 -0.8704 H 0 0 0 0 0 0 -3.3028 -0.7389 -0.0118 H 0 0 0 0 0 0 -2.6059 0.5872 0.9103 H 0 0 0 0 0 0 3.1910 2.8118 2.5800 H 0 0 0 0 0 0 4.4948 2.2467 4.6042 H 0 0 0 0 0 0 7.3845 0.1689 2.1629 H 0 0 0 0 0 0 6.2082 1.0989 -3.3369 H 0 0 0 0 0 0 7.2840 0.2719 -2.2940 H 0 0 0 0 0 0 6.3905 1.1653 5.4355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 22 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00800372 > 12_S_5_22_14_13 > 39.9042 > 8.57405e-05 > 1 > 12_S_5_22_14_13 > 12_S_5_22_14_13 > ZINC00800372-169 $$$$ ZINC00803112 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.0431 5.5716 0.0395 C 0 0 0 0 0 0 -0.0395 4.1538 -0.0215 O 0 0 0 0 0 0 1.1738 3.4969 0.0023 C 0 0 0 0 0 0 2.4237 4.1618 0.0572 C 0 0 0 0 0 0 3.6237 3.4292 0.0767 C 0 0 0 0 0 0 3.5978 2.0204 0.0427 C 0 0 0 0 0 0 2.3559 1.3547 -0.0112 C 0 0 0 0 0 0 1.1400 2.0835 -0.0302 C 0 0 0 0 0 0 -0.1044 1.4892 -0.0832 O 0 0 0 0 0 0 -0.1830 0.0733 -0.0351 C 0 0 0 0 0 0 4.8975 1.2187 0.0486 C 0 0 1 0 0 0 4.6549 0.1616 0.1608 H 0 0 0 0 0 0 5.6803 1.3867 -1.2839 C 0 0 0 0 0 0 7.1342 0.8638 -1.1996 C 0 0 2 0 0 0 7.1005 -0.2228 -1.1031 H 0 0 0 0 0 0 7.7493 1.3603 0.0165 N 0 0 0 0 0 0 7.0889 1.5938 1.2050 C 0 0 0 0 0 0 5.7578 1.5483 1.1840 N 0 0 0 0 0 0 5.3165 1.7248 2.4528 N 0 0 0 0 0 0 6.4536 1.9224 3.1123 C 0 0 0 0 0 0 7.6090 1.8548 2.3910 N 0 0 0 0 0 0 6.4833 2.1762 4.4788 N 0 0 0 0 0 0 7.9347 1.1939 -2.4476 C 0 0 0 0 0 0 8.5130 2.4721 -2.6143 C 0 0 0 0 0 0 9.2471 2.7722 -3.7790 C 0 0 0 0 0 0 9.4046 1.7988 -4.7830 C 0 0 0 0 0 0 8.8266 0.5254 -4.6236 C 0 0 0 0 0 0 8.0918 0.2234 -3.4596 C 0 0 0 0 0 0 10.1095 2.0871 -5.9016 F 0 0 0 0 0 0 0.4698 6.0088 -0.8182 H 0 0 0 0 0 0 -1.0728 5.9283 0.0238 H 0 0 0 0 0 0 0.4163 5.9324 0.9607 H 0 0 0 0 0 0 2.4899 5.2378 0.0872 H 0 0 0 0 0 0 4.5668 3.9542 0.1251 H 0 0 0 0 0 0 2.3547 0.2768 -0.0366 H 0 0 0 0 0 0 -1.2305 -0.2277 -0.0456 H 0 0 0 0 0 0 0.2987 -0.3819 -0.9013 H 0 0 0 0 0 0 0.2636 -0.3206 0.8788 H 0 0 0 0 0 0 5.1436 0.9072 -2.1033 H 0 0 0 0 0 0 5.7201 2.4478 -1.5339 H 0 0 0 0 0 0 8.7583 1.3691 0.0543 H 0 0 0 0 0 0 5.6143 2.3994 4.9377 H 0 0 0 0 0 0 7.3476 2.4978 4.8842 H 0 0 0 0 0 0 8.3914 3.2270 -1.8507 H 0 0 0 0 0 0 9.6899 3.7488 -3.9073 H 0 0 0 0 0 0 8.9496 -0.2165 -5.3986 H 0 0 0 0 0 0 7.6512 -0.7568 -3.3490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00803112 > 11_R_18_6_13_12 > 14_S_16_23_13_15 > -26.9658 > 9.64317e-05 > 1 > 11_R_18_6_13_12 > 14_S_16_23_13_15 > 11_R_18_6_13_12 > 14_S_16_23_13_15 > ZINC00803112-170 $$$$ ZINC00803113 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.2951 1.0161 0.1845 C 0 0 0 0 0 0 -0.4755 1.4134 1.3079 O 0 0 0 0 0 0 -1.8161 1.0875 1.3348 C 0 0 0 0 0 0 -2.4601 0.3360 0.3208 C 0 0 0 0 0 0 -3.8309 0.0369 0.4130 C 0 0 0 0 0 0 -4.5841 0.4855 1.5166 C 0 0 0 0 0 0 -3.9469 1.2327 2.5283 C 0 0 0 0 0 0 -2.5652 1.5394 2.4460 C 0 0 0 0 0 0 -1.8868 2.2646 3.4042 O 0 0 0 0 0 0 -2.6188 2.7956 4.4978 C 0 0 0 0 0 0 -6.0695 0.1519 1.6354 C 0 0 2 0 0 0 -6.4973 0.7486 2.4417 H 0 0 0 0 0 0 -6.2900 -1.3464 1.9821 C 0 0 0 0 0 0 -7.7636 -1.7992 1.8293 C 0 0 2 0 0 0 -7.7892 -2.8895 1.7916 H 0 0 0 0 0 0 -8.2705 -1.3118 0.5573 N 0 0 0 0 0 0 -7.8746 -0.1492 -0.0741 C 0 0 0 0 0 0 -6.8299 0.5008 0.4365 N 0 0 0 0 0 0 -6.6705 1.6477 -0.2671 N 0 0 0 0 0 0 -7.6181 1.5342 -1.1921 C 0 0 0 0 0 0 -8.4234 0.4358 -1.1238 N 0 0 0 0 0 0 -7.8095 2.4945 -2.1791 N 0 0 0 0 0 0 -8.5945 -1.3727 3.0354 C 0 0 0 0 0 0 -9.4033 -0.2115 3.0155 C 0 0 0 0 0 0 -10.1456 0.1584 4.1545 C 0 0 0 0 0 0 -10.0861 -0.6252 5.3212 C 0 0 0 0 0 0 -9.2829 -1.7797 5.3498 C 0 0 0 0 0 0 -8.5398 -2.1511 4.2117 C 0 0 0 0 0 0 -10.7985 -0.2682 6.4149 F 0 0 0 0 0 0 0.3297 -0.0698 0.0888 H 0 0 0 0 0 0 1.3190 1.3680 0.3099 H 0 0 0 0 0 0 -0.0916 1.4505 -0.7384 H 0 0 0 0 0 0 -1.9233 -0.0230 -0.5430 H 0 0 0 0 0 0 -4.3054 -0.5319 -0.3737 H 0 0 0 0 0 0 -4.5384 1.5643 3.3668 H 0 0 0 0 0 0 -1.9449 3.3662 5.1366 H 0 0 0 0 0 0 -3.4051 3.4725 4.1609 H 0 0 0 0 0 0 -3.0567 2.0033 5.1062 H 0 0 0 0 0 0 -5.6947 -1.9438 1.2903 H 0 0 0 0 0 0 -5.9041 -1.5765 2.9759 H 0 0 0 0 0 0 -9.0947 -1.7585 0.1829 H 0 0 0 0 0 0 -7.3094 3.3662 -2.1051 H 0 0 0 0 0 0 -8.6407 2.4461 -2.7460 H 0 0 0 0 0 0 -9.4647 0.4074 2.1329 H 0 0 0 0 0 0 -10.7632 1.0442 4.1370 H 0 0 0 0 0 0 -9.2399 -2.3774 6.2483 H 0 0 0 0 0 0 -7.9247 -3.0386 4.2471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00803113 > 11_S_18_6_13_12 > 14_S_16_23_13_15 > -25.8225 > 9.15709e-05 > 1 > 11_S_18_6_13_12 > 14_S_16_23_13_15 > 11_S_18_6_13_12 > 14_S_16_23_13_15 > ZINC00803113-171 $$$$ ZINC00803466 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.1185 -2.4851 -0.4306 C 0 0 0 0 0 0 2.6501 -1.4041 -1.1823 O 0 0 0 0 0 0 2.5283 -0.1324 -0.6672 C 0 0 0 0 0 0 3.0572 0.9211 -1.4367 C 0 0 0 0 0 0 2.9771 2.2524 -0.9870 C 0 0 0 0 0 0 2.3658 2.5601 0.2427 C 0 0 0 0 0 0 1.8318 1.5054 1.0219 C 0 0 0 0 0 0 1.9124 0.1729 0.5713 C 0 0 0 0 0 0 2.3332 3.8872 0.6041 O 0 0 0 0 0 0 1.6811 4.2446 1.8219 C 0 0 0 0 0 0 1.7386 5.7630 2.0084 C 0 0 0 0 0 0 1.2989 6.2586 3.0445 O 0 0 0 0 0 0 2.2996 6.4522 1.0008 N 0 0 0 0 0 0 2.4799 7.7917 0.8359 C 0 0 0 0 0 0 3.2580 8.3900 -0.1410 C 0 0 0 0 0 0 3.1971 9.8299 -0.1118 C 0 0 0 0 0 0 2.4155 10.2991 0.9120 C 0 0 0 0 0 0 1.7242 9.0110 1.8445 S 0 0 0 0 0 0 2.1346 11.7329 1.2219 C 0 0 0 0 0 0 3.0831 12.6800 0.4679 C 0 0 0 0 0 0 3.2990 12.2181 -0.9853 C 0 0 0 0 0 0 3.8768 10.7896 -1.0607 C 0 0 0 0 0 0 4.0430 7.5881 -1.1359 C 0 0 0 0 0 0 3.6525 6.5263 -1.6103 O 0 0 0 0 0 0 5.2573 8.0459 -1.4135 N 0 0 0 0 0 0 2.6060 -2.5726 0.5413 H 0 0 0 0 0 0 1.0421 -2.3803 -0.2881 H 0 0 0 0 0 0 2.2900 -3.4166 -0.9699 H 0 0 0 0 0 0 3.5290 0.7045 -2.3837 H 0 0 0 0 0 0 3.3871 3.0482 -1.5924 H 0 0 0 0 0 0 1.3545 1.6901 1.9718 H 0 0 0 0 0 0 1.4923 -0.5986 1.1974 H 0 0 0 0 0 0 0.6347 3.9367 1.8049 H 0 0 0 0 0 0 2.1703 3.7707 2.6742 H 0 0 0 0 0 0 2.6339 5.8642 0.2440 H 0 0 0 0 0 0 1.1041 11.9538 0.9413 H 0 0 0 0 0 0 2.2037 11.9082 2.2962 H 0 0 0 0 0 0 2.7024 13.7013 0.5025 H 0 0 0 0 0 0 4.0489 12.6939 0.9748 H 0 0 0 0 0 0 2.3366 12.2381 -1.4989 H 0 0 0 0 0 0 3.9455 12.9146 -1.5200 H 0 0 0 0 0 0 3.8053 10.4323 -2.0888 H 0 0 0 0 0 0 4.9396 10.8383 -0.8241 H 0 0 0 0 0 0 5.5925 8.8715 -0.9471 H 0 0 0 0 0 0 5.8337 7.5102 -2.0414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00803466 > -2.85871 > 0.000147768 > 1 > ZINC00803466-172 $$$$ ZINC00803982 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.1488 5.8187 -1.1401 C 0 0 0 0 0 0 2.0287 4.6831 -0.2961 O 0 0 0 0 0 0 0.8592 3.9575 -0.3468 C 0 0 0 0 0 0 0.7802 2.8159 0.4738 C 0 0 0 0 0 0 -0.3769 2.0139 0.4839 C 0 0 0 0 0 0 -1.4822 2.3388 -0.3283 C 0 0 0 0 0 0 -1.4075 3.4830 -1.1487 C 0 0 0 0 0 0 -0.2508 4.2866 -1.1629 C 0 0 0 0 0 0 -2.6914 1.4982 -0.3191 C 0 0 0 0 0 0 -3.6727 1.6730 0.6930 C 0 0 0 0 0 0 -4.8139 0.8334 0.6927 C 0 0 0 0 0 0 -5.0429 -0.1249 -0.2243 N 0 0 0 0 0 0 -4.0837 -0.2604 -1.1830 C 0 0 0 0 0 0 -2.8794 0.4990 -1.3179 C 0 0 0 0 0 0 -2.0995 0.0585 -2.4739 C 0 0 0 0 0 0 -2.7159 -0.9751 -3.1556 C 0 0 0 0 0 0 -4.2304 -1.4696 -2.4403 S 0 0 0 0 0 0 -2.2947 -1.7511 -4.3510 C 0 0 0 0 0 0 -1.1169 -1.8557 -4.6757 O 0 0 0 0 0 0 -3.2451 -2.2953 -5.1044 N 0 0 0 0 0 0 -0.8680 0.6556 -2.8149 N 0 0 0 0 0 0 -5.9089 0.9649 1.7409 C 0 0 0 0 0 0 -5.4737 1.7487 2.9849 C 0 0 0 0 0 0 -4.7482 3.0366 2.5902 C 0 0 0 0 0 0 -3.4818 2.7351 1.7773 C 0 0 0 0 0 0 3.1294 6.2719 -0.9959 H 0 0 0 0 0 0 2.0643 5.5441 -2.1925 H 0 0 0 0 0 0 1.3986 6.5737 -0.9013 H 0 0 0 0 0 0 1.6196 2.5529 1.1007 H 0 0 0 0 0 0 -0.4169 1.1406 1.1186 H 0 0 0 0 0 0 -2.2451 3.7409 -1.7805 H 0 0 0 0 0 0 -0.2412 5.1489 -1.8113 H 0 0 0 0 0 0 -4.2109 -2.1909 -4.8417 H 0 0 0 0 0 0 -2.9618 -2.8000 -5.9274 H 0 0 0 0 0 0 -0.4011 1.2822 -2.1696 H 0 0 0 0 0 0 -0.2652 0.1864 -3.4832 H 0 0 0 0 0 0 -6.7555 1.4663 1.2707 H 0 0 0 0 0 0 -6.2587 -0.0262 2.0333 H 0 0 0 0 0 0 -6.3385 1.9671 3.6118 H 0 0 0 0 0 0 -4.8019 1.1319 3.5834 H 0 0 0 0 0 0 -5.4220 3.6534 1.9937 H 0 0 0 0 0 0 -4.4942 3.6246 3.4730 H 0 0 0 0 0 0 -2.6978 2.3832 2.4490 H 0 0 0 0 0 0 -3.1176 3.6633 1.3352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 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 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00803982 > 33.7205 > 8.23236e-05 > 1 > ZINC00803982-173 $$$$ ZINC00806335 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.3473 -0.6360 7.1789 C 0 0 0 0 0 0 0.0325 0.5656 6.4928 O 0 0 0 0 0 0 -0.6505 0.4810 5.2969 C 0 0 0 0 0 0 -1.0867 -0.7413 4.7285 C 0 0 0 0 0 0 -1.7778 -0.7559 3.5041 C 0 0 0 0 0 0 -2.0382 0.4489 2.8202 C 0 0 0 0 0 0 -1.6150 1.6680 3.3884 C 0 0 0 0 0 0 -0.9217 1.6947 4.6242 C 0 0 0 0 0 0 -0.4810 2.8560 5.2252 O 0 0 0 0 0 0 -0.8157 4.0982 4.6258 C 0 0 0 0 0 0 -2.7829 0.4515 1.4882 C 0 0 1 0 0 0 -2.5745 1.3915 0.9763 H 0 0 0 0 0 0 -2.3836 -0.7026 0.6030 C 0 0 0 0 0 0 -1.1535 -1.0964 -0.0240 C 0 0 0 0 0 0 -1.2925 -2.2453 -0.6989 N 0 0 0 0 0 0 -2.5871 -2.5997 -0.5590 N 0 0 0 0 0 0 -2.9835 -3.4298 -0.9771 H 0 0 0 0 0 0 -3.2371 -1.6816 0.2111 C 0 0 0 0 0 0 -4.5482 -1.7106 0.5514 O 0 0 0 0 0 0 -5.0713 -0.6361 1.2391 C 0 0 0 0 0 0 -4.2973 0.3893 1.6867 C 0 0 0 0 0 0 -4.8683 1.5104 2.3630 C 0 0 0 0 0 0 -5.3545 2.4260 2.8805 N 0 0 0 0 0 0 -6.4424 -0.7433 1.3988 N 0 0 0 0 0 0 0.1665 -0.4656 -0.0193 C 0 0 0 0 0 0 1.3684 -1.0227 -0.3779 C 0 0 0 0 0 0 2.4683 -0.1229 -0.2526 C 0 0 0 0 0 0 2.0913 1.1156 0.1968 C 0 0 0 0 0 0 0.3717 1.1995 0.4696 S 0 0 0 0 0 0 -0.5543 -1.1753 7.4720 H 0 0 0 0 0 0 0.9800 -1.2868 6.5739 H 0 0 0 0 0 0 0.8972 -0.3956 8.0886 H 0 0 0 0 0 0 -0.9019 -1.6868 5.2132 H 0 0 0 0 0 0 -2.0988 -1.7013 3.0904 H 0 0 0 0 0 0 -1.8284 2.5811 2.8553 H 0 0 0 0 0 0 -0.3630 4.1983 3.6385 H 0 0 0 0 0 0 -1.8963 4.2248 4.5452 H 0 0 0 0 0 0 -0.4348 4.9094 5.2459 H 0 0 0 0 0 0 -6.9484 -1.5492 1.0574 H 0 0 0 0 0 0 -6.9986 -0.0644 1.9039 H 0 0 0 0 0 0 1.4841 -2.0409 -0.7203 H 0 0 0 0 0 0 3.4806 -0.4148 -0.4926 H 0 0 0 0 0 0 2.7112 1.9803 0.3858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 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 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 M END > ZINC00806335 > 11_R_13_21_6_12 > 54.9194 > 5.76838e-05 > 1 > 11_R_13_21_6_12 > 11_R_13_21_6_12 > ZINC00806335-174 $$$$ ZINC00806335 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.1701 -0.6506 7.1833 C 0 0 0 0 0 0 0.2624 0.3991 6.2327 O 0 0 0 0 0 0 -0.5654 0.3623 5.1294 C 0 0 0 0 0 0 -1.4591 -0.7029 4.8560 C 0 0 0 0 0 0 -2.2679 -0.6821 3.7059 C 0 0 0 0 0 0 -2.2061 0.4082 2.8156 C 0 0 0 0 0 0 -1.3199 1.4706 3.0841 C 0 0 0 0 0 0 -0.4915 1.4542 4.2339 C 0 0 0 0 0 0 0.4069 2.4557 4.5400 O 0 0 0 0 0 0 0.5311 3.5499 3.6452 C 0 0 0 0 0 0 -3.0505 0.4219 1.5473 C 0 0 1 0 0 0 -3.0496 1.4347 1.1430 H 0 0 0 0 0 0 -2.4830 -0.5268 0.5357 C 0 0 0 0 0 0 -1.2451 -0.6856 -0.0190 C 0 0 0 0 0 0 -1.3475 -1.7531 -0.8863 N 0 0 0 0 0 0 -2.5884 -2.2898 -0.9291 N 0 0 0 0 0 0 -0.5895 -2.1113 -1.4512 H 0 0 0 0 0 0 -3.2562 -1.5402 -0.0692 C 0 0 0 0 0 0 -4.5818 -1.7701 0.1827 O 0 0 0 0 0 0 -5.1800 -0.9479 1.1192 C 0 0 0 0 0 0 -4.5229 0.0535 1.7743 C 0 0 0 0 0 0 -5.2059 0.8741 2.7240 C 0 0 0 0 0 0 -5.7993 1.5311 3.4716 N 0 0 0 0 0 0 -6.5132 -1.2784 1.3026 N 0 0 0 0 0 0 -0.0238 0.0511 0.1958 C 0 0 0 0 0 0 1.0678 -0.3324 0.9308 C 0 0 0 0 0 0 2.0969 0.6547 0.9550 C 0 0 0 0 0 0 1.7750 1.7743 0.2327 C 0 0 0 0 0 0 0.1887 1.6452 -0.4783 S 0 0 0 0 0 0 -0.8325 -0.7178 7.6078 H 0 0 0 0 0 0 0.4444 -1.6107 6.7444 H 0 0 0 0 0 0 0.8616 -0.4539 8.0024 H 0 0 0 0 0 0 -1.5369 -1.5564 5.5109 H 0 0 0 0 0 0 -2.9268 -1.5151 3.5051 H 0 0 0 0 0 0 -1.2735 2.2858 2.3795 H 0 0 0 0 0 0 0.8495 3.2214 2.6553 H 0 0 0 0 0 0 -0.4047 4.1038 3.5607 H 0 0 0 0 0 0 1.2876 4.2376 4.0227 H 0 0 0 0 0 0 -6.9344 -2.0337 0.7774 H 0 0 0 0 0 0 -7.1307 -0.7942 1.9422 H 0 0 0 0 0 0 1.1537 -1.2714 1.4585 H 0 0 0 0 0 0 3.0206 0.5100 1.4975 H 0 0 0 0 0 0 2.3651 2.6672 0.0813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 M END > ZINC00806335 > 11_R_13_21_6_12 > 53.339 > 9.09003e-05 > 1 > 11_R_13_21_6_12 > 11_R_13_21_6_12 > ZINC00806335-175 $$$$ ZINC00809406 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.3401 1.2323 -3.7677 C 0 0 0 0 0 0 1.4705 2.7122 -3.3884 C 0 0 0 0 0 0 2.8655 3.0654 -2.8525 C 0 0 0 0 0 0 2.9564 4.4653 -2.3384 C 0 0 0 0 0 0 2.8139 4.9859 -1.0806 C 0 0 0 0 0 0 3.0069 6.3727 -1.2624 C 0 0 0 0 0 0 3.2444 6.7250 -2.5120 N 0 0 0 0 0 0 3.2057 5.5436 -3.1651 N 0 0 0 0 0 0 3.3465 5.4895 -4.1653 H 0 0 0 0 0 0 2.9505 7.3126 -0.2695 O 0 0 0 0 0 0 2.6086 6.8557 0.9884 C 0 0 0 0 0 0 2.3852 5.5410 1.2778 C 0 0 0 0 0 0 2.5206 4.3911 0.2689 C 0 0 1 0 0 0 3.3931 3.8509 0.6193 H 0 0 0 0 0 0 1.2805 3.4910 0.2035 C 0 0 0 0 0 0 0.0375 4.1287 0.0027 C 0 0 0 0 0 0 -1.1529 3.3929 -0.0953 C 0 0 0 0 0 0 -1.1347 1.9832 -0.0022 C 0 0 0 0 0 0 0.1067 1.3289 0.1910 C 0 0 0 0 0 0 1.3211 2.0691 0.2970 C 0 0 0 0 0 0 2.5325 1.3520 0.4800 C 0 0 0 0 0 0 2.5429 -0.0525 0.5581 C 0 0 0 0 0 0 1.3427 -0.7721 0.4558 C 0 0 0 0 0 0 0.1325 -0.0826 0.2732 C 0 0 0 0 0 0 -2.2737 1.2070 -0.0995 O 0 0 0 0 0 0 -3.5281 1.8545 -0.2532 C 0 0 0 0 0 0 2.0369 5.1387 2.6043 C 0 0 0 0 0 0 1.7769 4.8547 3.6972 N 0 0 0 0 0 0 2.5174 7.8982 1.8968 N 0 0 0 0 0 0 2.0537 0.9546 -4.5436 H 0 0 0 0 0 0 1.5135 0.5899 -2.9028 H 0 0 0 0 0 0 0.3391 1.0145 -4.1411 H 0 0 0 0 0 0 0.7216 2.9421 -2.6297 H 0 0 0 0 0 0 1.2339 3.3387 -4.2488 H 0 0 0 0 0 0 3.6091 2.9125 -3.6352 H 0 0 0 0 0 0 3.1346 2.3751 -2.0539 H 0 0 0 0 0 0 -0.0088 5.2043 -0.0932 H 0 0 0 0 0 0 -2.0694 3.9402 -0.2507 H 0 0 0 0 0 0 3.4897 1.8371 0.5578 H 0 0 0 0 0 0 3.4759 -0.5791 0.6980 H 0 0 0 0 0 0 1.3471 -1.8507 0.5175 H 0 0 0 0 0 0 -0.7823 -0.6518 0.1958 H 0 0 0 0 0 0 -3.7420 2.5156 0.5877 H 0 0 0 0 0 0 -3.5720 2.4229 -1.1832 H 0 0 0 0 0 0 -4.3172 1.1037 -0.2897 H 0 0 0 0 0 0 2.6940 8.8514 1.6072 H 0 0 0 0 0 0 2.2745 7.7757 2.8720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 3 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00809406 > 13_R_5_12_15_14 > 58.8648 > 0.000107806 > 1 > 13_R_5_12_15_14 > 13_R_5_12_15_14 > ZINC00809406-176 $$$$ ZINC00809406 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.3225 1.2512 -3.7181 C 0 0 0 0 0 0 1.4627 2.7426 -3.3883 C 0 0 0 0 0 0 2.8561 3.1058 -2.8534 C 0 0 0 0 0 0 2.9241 4.5339 -2.3884 C 0 0 0 0 0 0 2.7726 5.0479 -1.0624 C 0 0 0 0 0 0 2.9171 6.3816 -1.2532 C 0 0 0 0 0 0 3.1287 6.6502 -2.5754 N 0 0 0 0 0 0 3.1311 5.5006 -3.2866 N 0 0 0 0 0 0 3.2624 7.5601 -2.9939 H 0 0 0 0 0 0 2.8438 7.2876 -0.2488 O 0 0 0 0 0 0 2.5652 6.8346 1.0245 C 0 0 0 0 0 0 2.3906 5.5151 1.3116 C 0 0 0 0 0 0 2.5164 4.3980 0.2709 C 0 0 1 0 0 0 3.4033 3.8552 0.5776 H 0 0 0 0 0 0 1.2800 3.4932 0.2060 C 0 0 0 0 0 0 0.0352 4.1271 0.0037 C 0 0 0 0 0 0 -1.1531 3.3881 -0.0950 C 0 0 0 0 0 0 -1.1313 1.9787 0.0010 C 0 0 0 0 0 0 0.1113 1.3282 0.2001 C 0 0 0 0 0 0 1.3239 2.0718 0.3058 C 0 0 0 0 0 0 2.5361 1.3576 0.4961 C 0 0 0 0 0 0 2.5491 -0.0465 0.5798 C 0 0 0 0 0 0 1.3508 -0.7691 0.4765 C 0 0 0 0 0 0 0.1398 -0.0828 0.2879 C 0 0 0 0 0 0 -2.2681 1.1991 -0.0959 O 0 0 0 0 0 0 -3.5186 1.8403 -0.2992 C 0 0 0 0 0 0 2.1090 5.0826 2.6441 C 0 0 0 0 0 0 1.9038 4.7786 3.7431 N 0 0 0 0 0 0 2.4836 7.8751 1.9342 N 0 0 0 0 0 0 2.0420 0.9436 -4.4773 H 0 0 0 0 0 0 1.4827 0.6368 -2.8308 H 0 0 0 0 0 0 0.3238 1.0298 -4.0952 H 0 0 0 0 0 0 0.7089 3.0079 -2.6468 H 0 0 0 0 0 0 1.2454 3.3434 -4.2722 H 0 0 0 0 0 0 3.6018 2.9327 -3.6301 H 0 0 0 0 0 0 3.1222 2.4403 -2.0339 H 0 0 0 0 0 0 -0.0133 5.2022 -0.0942 H 0 0 0 0 0 0 -2.0708 3.9323 -0.2531 H 0 0 0 0 0 0 3.4925 1.8435 0.5761 H 0 0 0 0 0 0 3.4828 -0.5706 0.7239 H 0 0 0 0 0 0 1.3575 -1.8474 0.5415 H 0 0 0 0 0 0 -0.7733 -0.6544 0.2093 H 0 0 0 0 0 0 -3.7613 2.5120 0.5253 H 0 0 0 0 0 0 -3.5341 2.3958 -1.2378 H 0 0 0 0 0 0 -4.3039 1.0864 -0.3507 H 0 0 0 0 0 0 2.6273 8.8342 1.6482 H 0 0 0 0 0 0 2.2858 7.7403 2.9182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 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 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 3 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00809406 > 13_R_5_12_15_14 > 52.1816 > 6.87733e-05 > 1 > 13_R_5_12_15_14 > 13_R_5_12_15_14 > ZINC00809406-177 $$$$ ZINC00809407 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.7955 6.2821 -3.8402 C 0 0 0 0 0 0 2.0669 5.7709 -3.1520 C 0 0 0 0 0 0 2.1065 4.2402 -3.0465 C 0 0 0 0 0 0 3.2891 3.7425 -2.2805 C 0 0 0 0 0 0 3.5088 3.5823 -0.9387 C 0 0 0 0 0 0 4.8286 3.0851 -0.8672 C 0 0 0 0 0 0 5.4146 2.9389 -2.0405 N 0 0 0 0 0 0 4.4591 3.3498 -2.9015 N 0 0 0 0 0 0 4.6178 3.3554 -3.9004 H 0 0 0 0 0 0 5.4879 2.7633 0.2879 O 0 0 0 0 0 0 4.7556 2.8503 1.4557 C 0 0 0 0 0 0 3.4715 3.3086 1.5067 C 0 0 0 0 0 0 2.6871 3.8346 0.2954 C 0 0 2 0 0 0 2.6403 4.9023 0.4779 H 0 0 0 0 0 0 1.2877 3.2214 0.1624 C 0 0 0 0 0 0 1.2027 1.8128 0.1701 C 0 0 0 0 0 0 -0.0313 1.1558 0.0523 C 0 0 0 0 0 0 -1.2275 1.8949 -0.0868 C 0 0 0 0 0 0 -1.1556 3.3095 -0.1127 C 0 0 0 0 0 0 0.0941 3.9857 0.0101 C 0 0 0 0 0 0 0.0992 5.4043 -0.0392 C 0 0 0 0 0 0 -1.0939 6.1322 -0.1984 C 0 0 0 0 0 0 -2.3195 5.4585 -0.3111 C 0 0 0 0 0 0 -2.3474 4.0546 -0.2683 C 0 0 0 0 0 0 -2.4694 1.3019 -0.2101 O 0 0 0 0 0 0 -2.5605 -0.1124 -0.1213 C 0 0 0 0 0 0 2.7717 3.3682 2.7517 C 0 0 0 0 0 0 2.2507 3.4163 3.7856 N 0 0 0 0 0 0 5.4876 2.4066 2.5455 N 0 0 0 0 0 0 0.7933 7.3710 -3.8955 H 0 0 0 0 0 0 0.7122 5.8975 -4.8571 H 0 0 0 0 0 0 -0.0977 5.9775 -3.2925 H 0 0 0 0 0 0 2.1266 6.2042 -2.1532 H 0 0 0 0 0 0 2.9462 6.1254 -3.6913 H 0 0 0 0 0 0 2.1064 3.8049 -4.0464 H 0 0 0 0 0 0 1.1929 3.8797 -2.5744 H 0 0 0 0 0 0 2.1007 1.2181 0.2614 H 0 0 0 0 0 0 -0.0287 0.0771 0.0672 H 0 0 0 0 0 0 1.0013 5.9860 0.0316 H 0 0 0 0 0 0 -1.0674 7.2117 -0.2337 H 0 0 0 0 0 0 -3.2379 6.0147 -0.4309 H 0 0 0 0 0 0 -3.2990 3.5516 -0.3585 H 0 0 0 0 0 0 -2.0168 -0.5985 -0.9324 H 0 0 0 0 0 0 -2.1877 -0.4775 0.8367 H 0 0 0 0 0 0 -3.6058 -0.4103 -0.2020 H 0 0 0 0 0 0 5.1299 2.3839 3.4923 H 0 0 0 0 0 0 6.4362 2.0748 2.4289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 3 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00809407 > 13_S_5_12_15_14 > 59.4258 > 6.3542e-05 > 1 > 13_S_5_12_15_14 > 13_S_5_12_15_14 > ZINC00809407-178 $$$$ ZINC00809407 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.9225 6.3715 -3.8259 C 0 0 0 0 0 0 2.1778 5.7784 -3.1733 C 0 0 0 0 0 0 2.1086 4.2509 -3.0347 C 0 0 0 0 0 0 3.3097 3.7020 -2.3156 C 0 0 0 0 0 0 3.5128 3.5275 -0.9099 C 0 0 0 0 0 0 4.7714 3.0264 -0.8629 C 0 0 0 0 0 0 5.2867 2.9200 -2.1228 N 0 0 0 0 0 0 4.3825 3.3508 -3.0298 N 0 0 0 0 0 0 6.2060 2.5842 -2.3740 H 0 0 0 0 0 0 5.4000 2.7016 0.2922 O 0 0 0 0 0 0 4.7029 2.8261 1.4761 C 0 0 0 0 0 0 3.4330 3.3136 1.5306 C 0 0 0 0 0 0 2.6655 3.8124 0.3018 C 0 0 2 0 0 0 2.6176 4.8846 0.4557 H 0 0 0 0 0 0 1.2685 3.1949 0.1697 C 0 0 0 0 0 0 1.1852 1.7866 0.1967 C 0 0 0 0 0 0 -0.0486 1.1267 0.0925 C 0 0 0 0 0 0 -1.2464 1.8627 -0.0501 C 0 0 0 0 0 0 -1.1761 3.2768 -0.0954 C 0 0 0 0 0 0 0.0736 3.9558 0.0101 C 0 0 0 0 0 0 0.0776 5.3736 -0.0647 C 0 0 0 0 0 0 -1.1171 6.0978 -0.2277 C 0 0 0 0 0 0 -2.3431 5.4217 -0.3199 C 0 0 0 0 0 0 -2.3695 4.0186 -0.2547 C 0 0 0 0 0 0 -2.4886 1.2670 -0.1574 O 0 0 0 0 0 0 -2.5739 -0.1486 -0.0863 C 0 0 0 0 0 0 2.7422 3.4274 2.7766 C 0 0 0 0 0 0 2.2327 3.5177 3.8132 N 0 0 0 0 0 0 5.4470 2.3911 2.5597 N 0 0 0 0 0 0 1.0007 7.4559 -3.9069 H 0 0 0 0 0 0 0.7748 5.9731 -4.8302 H 0 0 0 0 0 0 0.0299 6.1453 -3.2411 H 0 0 0 0 0 0 2.3123 6.2249 -2.1878 H 0 0 0 0 0 0 3.0598 6.0482 -3.7558 H 0 0 0 0 0 0 2.0340 3.8000 -4.0250 H 0 0 0 0 0 0 1.1962 3.9624 -2.5160 H 0 0 0 0 0 0 2.0840 1.1944 0.2939 H 0 0 0 0 0 0 -0.0450 0.0484 0.1219 H 0 0 0 0 0 0 0.9799 5.9573 -0.0151 H 0 0 0 0 0 0 -1.0914 7.1765 -0.2838 H 0 0 0 0 0 0 -3.2625 5.9752 -0.4437 H 0 0 0 0 0 0 -3.3212 3.5136 -0.3321 H 0 0 0 0 0 0 -2.0293 -0.6224 -0.9041 H 0 0 0 0 0 0 -2.1983 -0.5239 0.8666 H 0 0 0 0 0 0 -3.6181 -0.4495 -0.1693 H 0 0 0 0 0 0 5.1036 2.4045 3.5124 H 0 0 0 0 0 0 6.3886 2.0417 2.4430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 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 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 3 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00809407 > 13_S_5_12_15_14 > 52.8991 > 9.63809e-05 > 1 > 13_S_5_12_15_14 > 13_S_5_12_15_14 > ZINC00809407-179 $$$$ ZINC00809456 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 8.5586 3.6977 5.3187 C 0 0 0 0 0 0 7.7923 4.9430 4.8547 C 0 0 0 0 0 0 7.0261 4.6546 3.6926 O 0 0 0 0 0 0 5.7694 4.1608 3.8052 C 0 0 0 0 0 0 5.2142 3.9835 4.8918 O 0 0 0 0 0 0 5.1194 3.8470 2.4939 C 0 0 0 0 0 0 5.4419 4.4499 1.3113 C 0 0 0 0 0 0 4.7863 4.1627 0.1369 O 0 0 0 0 0 0 3.7343 3.2812 0.1303 C 0 0 0 0 0 0 3.0377 3.0416 -1.1419 C 0 0 0 0 0 0 3.3568 3.6057 -2.1874 O 0 0 0 0 0 0 1.9340 2.0788 -1.0942 C 0 0 0 0 0 0 1.6113 1.4855 0.0736 C 0 0 0 0 0 0 2.2916 1.7311 1.2443 O 0 0 0 0 0 0 3.3393 2.6244 1.2364 C 0 0 0 0 0 0 4.0104 2.7917 2.5819 C 0 0 1 0 0 0 3.2461 3.1954 3.2479 H 0 0 0 0 0 0 4.4744 1.4470 3.1380 C 0 0 0 0 0 0 5.4705 0.7051 2.4646 C 0 0 0 0 0 0 5.8999 -0.5343 2.9780 C 0 0 0 0 0 0 5.3383 -1.0381 4.1659 C 0 0 0 0 0 0 4.3470 -0.3025 4.8414 C 0 0 0 0 0 0 3.9151 0.9368 4.3297 C 0 0 0 0 0 0 5.7521 -2.2290 4.6580 F 0 0 0 0 0 0 0.5128 0.4554 0.2420 C 0 0 0 0 0 0 0.4368 -0.3931 -0.8858 O 0 0 0 0 0 0 6.4015 5.4202 1.0970 N 0 0 0 0 0 0 7.8746 2.8957 5.5988 H 0 0 0 0 0 0 9.2128 3.3224 4.5317 H 0 0 0 0 0 0 9.1756 3.9248 6.1879 H 0 0 0 0 0 0 8.5005 5.7337 4.6067 H 0 0 0 0 0 0 7.1629 5.3322 5.6567 H 0 0 0 0 0 0 1.3972 1.8600 -2.0054 H 0 0 0 0 0 0 5.9102 1.0849 1.5534 H 0 0 0 0 0 0 6.6617 -1.1020 2.4649 H 0 0 0 0 0 0 3.9225 -0.6910 5.7551 H 0 0 0 0 0 0 3.1602 1.4972 4.8625 H 0 0 0 0 0 0 -0.4396 0.9717 0.3691 H 0 0 0 0 0 0 0.6839 -0.1385 1.1414 H 0 0 0 0 0 0 1.1631 -0.9993 -0.8603 H 0 0 0 0 0 0 6.6327 5.7195 0.1597 H 0 0 0 0 0 0 7.0901 5.6235 1.8110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 15 2 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 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00809456 > 16_S_15_6_18_17 > 20.3025 > 9.57954e-05 > 1 > 16_S_15_6_18_17 > 16_S_15_6_18_17 > ZINC00809456-180 $$$$ ZINC00809496 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.0227 -2.6892 3.4868 C 0 0 0 0 0 0 6.4740 -2.1407 2.2980 O 0 0 0 0 0 0 5.6037 -1.0778 2.4098 C 0 0 0 0 0 0 5.0948 -0.5523 1.2076 C 0 0 0 0 0 0 4.1921 0.5295 1.2158 C 0 0 0 0 0 0 3.7934 1.0901 2.4463 C 0 0 0 0 0 0 4.2880 0.5871 3.6637 C 0 0 0 0 0 0 5.1975 -0.5002 3.6393 C 0 0 0 0 0 0 3.8371 1.2003 4.8126 O 0 0 0 0 0 0 4.3167 0.7268 6.0620 C 0 0 0 0 0 0 3.6293 1.0679 -0.0919 C 0 0 1 0 0 0 4.1569 0.5841 -0.9144 H 0 0 0 0 0 0 2.1600 0.7869 -0.2080 C 0 0 0 0 0 0 1.3881 -0.3273 -0.0340 C 0 0 0 0 0 0 0.0927 0.0570 -0.3097 N 0 0 0 0 0 0 -0.7113 -0.5537 -0.2588 H 0 0 0 0 0 0 -0.0183 1.3608 -0.6504 N 0 0 0 0 0 0 1.2323 1.7828 -0.5814 C 0 0 0 0 0 0 1.5490 3.0857 -0.8570 O 0 0 0 0 0 0 2.8660 3.4525 -0.6532 C 0 0 0 0 0 0 3.8440 2.5755 -0.2826 C 0 0 0 0 0 0 5.1863 3.0243 -0.0828 C 0 0 0 0 0 0 6.2662 3.4251 0.0458 N 0 0 0 0 0 0 3.0505 4.8098 -0.8630 N 0 0 0 0 0 0 1.7497 -1.6734 0.3372 C 0 0 0 0 0 0 2.1330 -2.6966 -0.4903 C 0 0 0 0 0 0 2.4524 -3.8937 0.2165 C 0 0 0 0 0 0 2.3090 -3.7625 1.5733 C 0 0 0 0 0 0 1.7809 -2.1603 2.0117 S 0 0 0 0 0 0 7.6927 -3.5091 3.2283 H 0 0 0 0 0 0 7.6055 -1.9483 4.0358 H 0 0 0 0 0 0 6.2440 -3.0923 4.1357 H 0 0 0 0 0 0 5.3982 -1.0010 0.2730 H 0 0 0 0 0 0 3.0886 1.9094 2.4639 H 0 0 0 0 0 0 5.5805 -0.8943 4.5651 H 0 0 0 0 0 0 3.8716 1.3156 6.8640 H 0 0 0 0 0 0 4.0397 -0.3155 6.2259 H 0 0 0 0 0 0 5.3998 0.8313 6.1387 H 0 0 0 0 0 0 2.2673 5.4053 -1.0983 H 0 0 0 0 0 0 3.9318 5.2856 -0.7156 H 0 0 0 0 0 0 2.2004 -2.6234 -1.5660 H 0 0 0 0 0 0 2.7765 -4.7928 -0.2882 H 0 0 0 0 0 0 2.4892 -4.4988 2.3434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 M END > ZINC00809496 > 11_R_13_21_5_12 > 51.3581 > 6.59019e-05 > 1 > 11_R_13_21_5_12 > 11_R_13_21_5_12 > ZINC00809496-181 $$$$ ZINC00809496 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.4732 -2.0445 3.9241 C 0 0 0 0 0 0 6.9699 -1.6003 2.6731 O 0 0 0 0 0 0 5.8663 -0.7747 2.6681 C 0 0 0 0 0 0 5.4061 -0.3479 1.4087 C 0 0 0 0 0 0 4.2790 0.4903 1.2936 C 0 0 0 0 0 0 3.6158 0.9182 2.4625 C 0 0 0 0 0 0 4.0546 0.5098 3.7356 C 0 0 0 0 0 0 5.1840 -0.3414 3.8328 C 0 0 0 0 0 0 3.3383 0.9802 4.8152 O 0 0 0 0 0 0 3.7278 0.5635 6.1152 C 0 0 0 0 0 0 3.7992 0.9423 -0.0805 C 0 0 1 0 0 0 4.3109 0.3553 -0.8436 H 0 0 0 0 0 0 2.3065 0.7885 -0.2318 C 0 0 0 0 0 0 1.4174 -0.3386 -0.2340 C 0 0 0 0 0 0 0.1395 0.0423 -0.3614 N 0 0 0 0 0 0 -0.6618 1.9509 -0.5951 H 0 0 0 0 0 0 0.1678 1.3865 -0.4771 N 0 0 0 0 0 0 1.4549 1.8301 -0.4051 C 0 0 0 0 0 0 1.8604 3.1196 -0.4953 O 0 0 0 0 0 0 3.2140 3.3804 -0.5245 C 0 0 0 0 0 0 4.1479 2.4073 -0.3455 C 0 0 0 0 0 0 5.5444 2.6999 -0.4130 C 0 0 0 0 0 0 6.6680 2.9703 -0.4983 N 0 0 0 0 0 0 3.4768 4.7200 -0.7554 N 0 0 0 0 0 0 1.6907 -1.7692 -0.1054 C 0 0 0 0 0 0 0.8179 -2.7667 0.2499 C 0 0 0 0 0 0 1.4190 -4.0603 0.2747 C 0 0 0 0 0 0 2.7457 -4.0349 -0.0682 C 0 0 0 0 0 0 3.2799 -2.4162 -0.4332 S 0 0 0 0 0 0 8.3432 -2.6793 3.7562 H 0 0 0 0 0 0 7.7920 -1.2067 4.5457 H 0 0 0 0 0 0 6.7329 -2.6364 4.4640 H 0 0 0 0 0 0 5.9296 -0.6799 0.5237 H 0 0 0 0 0 0 2.7532 1.5651 2.3893 H 0 0 0 0 0 0 5.5282 -0.6610 4.8015 H 0 0 0 0 0 0 3.0562 1.0064 6.8506 H 0 0 0 0 0 0 3.6645 -0.5202 6.2222 H 0 0 0 0 0 0 4.7399 0.8935 6.3529 H 0 0 0 0 0 0 2.7273 5.3928 -0.8425 H 0 0 0 0 0 0 4.4120 5.1078 -0.7690 H 0 0 0 0 0 0 -0.2222 -2.6012 0.4906 H 0 0 0 0 0 0 0.8626 -4.9480 0.5393 H 0 0 0 0 0 0 3.4412 -4.8594 -0.1303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 25 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 M END > ZINC00809496 > 11_R_13_21_5_12 > 52.0639 > 7.53786e-05 > 1 > 11_R_13_21_5_12 > 11_R_13_21_5_12 > ZINC00809496-182 $$$$ ZINC00809497 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.9544 5.5873 -3.7151 C 0 0 0 0 0 0 5.3166 5.2440 -2.4942 O 0 0 0 0 0 0 4.0761 4.6457 -2.5504 C 0 0 0 0 0 0 3.4650 4.3482 -1.3183 C 0 0 0 0 0 0 2.2004 3.7292 -1.2682 C 0 0 0 0 0 0 1.5394 3.4065 -2.4708 C 0 0 0 0 0 0 2.1246 3.6949 -3.7176 C 0 0 0 0 0 0 3.3981 4.3172 -3.7514 C 0 0 0 0 0 0 1.4015 3.3387 -4.8355 O 0 0 0 0 0 0 1.9389 3.6486 -6.1125 C 0 0 0 0 0 0 1.5608 3.3952 0.0727 C 0 0 2 0 0 0 2.2190 3.7517 0.8657 H 0 0 0 0 0 0 1.3548 1.9163 0.2224 C 0 0 0 0 0 0 2.1561 0.8233 0.0461 C 0 0 0 0 0 0 1.3739 -0.2745 0.3402 N 0 0 0 0 0 0 1.6931 -1.2330 0.3111 H 0 0 0 0 0 0 0.1107 0.0471 0.6988 N 0 0 0 0 0 0 0.1179 1.3663 0.6220 C 0 0 0 0 0 0 -1.0076 2.0914 0.9065 O 0 0 0 0 0 0 -0.9288 3.4545 0.6928 C 0 0 0 0 0 0 0.2110 4.0904 0.2931 C 0 0 0 0 0 0 0.2205 5.5044 0.0851 C 0 0 0 0 0 0 0.1916 6.6552 -0.0502 N 0 0 0 0 0 0 -2.1465 4.0735 0.9261 N 0 0 0 0 0 0 3.5399 0.7236 -0.3533 C 0 0 0 0 0 0 4.0581 0.0307 -1.4169 C 0 0 0 0 0 0 5.4756 0.1487 -1.5219 C 0 0 0 0 0 0 6.0180 0.9236 -0.5300 C 0 0 0 0 0 0 4.7947 1.5259 0.5552 S 0 0 0 0 0 0 6.9117 6.0615 -3.4993 H 0 0 0 0 0 0 6.1542 4.7035 -4.3223 H 0 0 0 0 0 0 5.3581 6.2964 -4.2909 H 0 0 0 0 0 0 3.9873 4.5939 -0.4050 H 0 0 0 0 0 0 0.5733 2.9225 -2.4423 H 0 0 0 0 0 0 3.8568 4.5398 -4.6997 H 0 0 0 0 0 0 2.0856 4.7228 -6.2335 H 0 0 0 0 0 0 2.8841 3.1315 -6.2830 H 0 0 0 0 0 0 1.2417 3.3227 -6.8842 H 0 0 0 0 0 0 -2.3091 5.0629 0.7870 H 0 0 0 0 0 0 -2.9577 3.5308 1.1919 H 0 0 0 0 0 0 3.4715 -0.5381 -2.1237 H 0 0 0 0 0 0 6.0372 -0.3290 -2.3121 H 0 0 0 0 0 0 7.0547 1.1845 -0.3706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 M END > ZINC00809497 > 11_S_13_21_5_12 > 50.7836 > 7.69031e-05 > 1 > 11_S_13_21_5_12 > 11_S_13_21_5_12 > ZINC00809497-183 $$$$ ZINC00809497 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.6258 6.1119 -3.9096 C 0 0 0 0 0 0 5.0708 5.6911 -2.6726 O 0 0 0 0 0 0 3.9244 4.9264 -2.6964 C 0 0 0 0 0 0 3.4004 4.5396 -1.4490 C 0 0 0 0 0 0 2.2371 3.7487 -1.3641 C 0 0 0 0 0 0 1.5828 3.3552 -2.5500 C 0 0 0 0 0 0 2.0819 3.7289 -3.8115 C 0 0 0 0 0 0 3.2588 4.5164 -3.8790 C 0 0 0 0 0 0 1.3721 3.2929 -4.9096 O 0 0 0 0 0 0 1.8619 3.6195 -6.2015 C 0 0 0 0 0 0 1.6858 3.3432 -0.0024 C 0 0 2 0 0 0 2.4290 3.5723 0.7617 H 0 0 0 0 0 0 1.3359 1.8770 0.0470 C 0 0 0 0 0 0 2.1010 0.6672 -0.0621 C 0 0 0 0 0 0 1.3185 -0.4181 0.0032 N 0 0 0 0 0 0 -0.7416 -0.5569 0.2794 H 0 0 0 0 0 0 0.0643 0.0452 0.1863 N 0 0 0 0 0 0 0.0744 1.4081 0.2173 C 0 0 0 0 0 0 -1.0029 2.2100 0.3960 O 0 0 0 0 0 0 -0.7957 3.5672 0.5230 C 0 0 0 0 0 0 0.4286 4.1365 0.3556 C 0 0 0 0 0 0 0.6210 5.5417 0.5251 C 0 0 0 0 0 0 0.7437 6.6816 0.6941 N 0 0 0 0 0 0 -1.9643 4.2407 0.8356 N 0 0 0 0 0 0 3.5370 0.4599 -0.2434 C 0 0 0 0 0 0 4.1763 -0.6645 -0.7014 C 0 0 0 0 0 0 5.5953 -0.5260 -0.7518 C 0 0 0 0 0 0 6.0232 0.7041 -0.3253 C 0 0 0 0 0 0 4.6857 1.7152 0.1516 S 0 0 0 0 0 0 6.5187 6.7070 -3.7187 H 0 0 0 0 0 0 5.9225 5.2604 -4.5234 H 0 0 0 0 0 0 4.9272 6.7364 -4.4680 H 0 0 0 0 0 0 3.9105 4.8550 -0.5502 H 0 0 0 0 0 0 0.6870 2.7528 -2.4995 H 0 0 0 0 0 0 3.6504 4.8076 -4.8387 H 0 0 0 0 0 0 1.8831 4.6987 -6.3584 H 0 0 0 0 0 0 2.8592 3.2090 -6.3652 H 0 0 0 0 0 0 1.2016 3.1904 -6.9550 H 0 0 0 0 0 0 -2.0169 5.2478 0.9270 H 0 0 0 0 0 0 -2.8464 3.7522 0.9082 H 0 0 0 0 0 0 3.6669 -1.5697 -0.9987 H 0 0 0 0 0 0 6.2392 -1.3235 -1.0942 H 0 0 0 0 0 0 7.0340 1.0803 -0.2601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 25 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 M END > ZINC00809497 > 11_S_13_21_5_12 > 52.0639 > 6.04624e-05 > 1 > 11_S_13_21_5_12 > 11_S_13_21_5_12 > ZINC00809497-184 $$$$ ZINC00844921 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 2.6022 -0.3936 1.2751 C 0 0 0 0 0 0 2.6381 0.3058 -0.0937 C 0 0 0 0 0 0 2.6691 -0.7119 -1.2455 C 0 0 0 0 0 0 1.4788 1.2922 -0.2474 C 0 0 0 0 0 0 0.1580 0.7976 -0.2203 C 0 0 0 0 0 0 -0.9392 1.6678 -0.3407 C 0 0 0 0 0 0 -0.7146 3.0460 -0.5142 C 0 0 0 0 0 0 0.5947 3.5701 -0.5407 C 0 0 0 0 0 0 1.6964 2.6847 -0.4090 C 0 0 0 0 0 0 2.9732 3.1677 -0.4387 O 0 0 0 0 0 0 0.7733 5.0804 -0.7070 C 0 0 0 0 0 0 0.2815 5.5525 -2.0840 C 0 0 0 0 0 0 0.0925 5.8589 0.4312 C 0 0 0 0 0 0 -2.1839 1.1710 -0.2660 N 0 0 0 0 0 0 -3.5011 1.8041 0.6425 S 0 0 0 0 0 0 -3.9355 3.0118 -0.0751 O 0 0 0 0 0 0 -4.4187 0.6758 0.8466 O 0 0 0 0 0 0 -2.7533 2.2738 2.2067 C 0 0 0 0 0 0 -2.5392 3.6459 2.4585 C 0 0 0 0 0 0 -1.9745 4.0610 3.6802 C 0 0 0 0 0 0 -1.6306 3.1040 4.6540 C 0 0 0 0 0 0 -1.8425 1.7337 4.4010 C 0 0 0 0 0 0 -2.3941 1.3052 3.1724 C 0 0 0 0 0 0 -2.5735 -0.1309 2.9310 N 0 3 0 0 0 0 -3.2397 -0.7556 3.7481 O 0 0 0 0 0 0 -1.9738 -0.6402 1.9898 O 0 5 0 0 0 0 2.6295 0.3378 2.0834 H 0 0 0 0 0 0 1.7035 -0.9972 1.4025 H 0 0 0 0 0 0 3.4619 -1.0522 1.4005 H 0 0 0 0 0 0 3.5813 0.8496 -0.1378 H 0 0 0 0 0 0 2.7401 -0.2039 -2.2079 H 0 0 0 0 0 0 3.5315 -1.3733 -1.1603 H 0 0 0 0 0 0 1.7758 -1.3360 -1.2639 H 0 0 0 0 0 0 -0.0080 -0.2613 -0.0865 H 0 0 0 0 0 0 -1.5553 3.7136 -0.6302 H 0 0 0 0 0 0 3.0209 4.0858 -0.6489 H 0 0 0 0 0 0 1.8312 5.3301 -0.6525 H 0 0 0 0 0 0 -0.7863 5.3747 -2.2161 H 0 0 0 0 0 0 0.4558 6.6200 -2.2209 H 0 0 0 0 0 0 0.8036 5.0288 -2.8857 H 0 0 0 0 0 0 0.2848 6.9286 0.3437 H 0 0 0 0 0 0 -0.9888 5.7219 0.4302 H 0 0 0 0 0 0 0.4675 5.5363 1.4032 H 0 0 0 0 0 0 -2.2340 0.1636 -0.2961 H 0 0 0 0 0 0 -2.8150 4.3769 1.7119 H 0 0 0 0 0 0 -1.8124 5.1126 3.8716 H 0 0 0 0 0 0 -1.2025 3.4203 5.5954 H 0 0 0 0 0 0 -1.5748 0.9990 5.1473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00844921 > -38.6579 > 4.65643e-05 > 1 > ZINC00844921-185 $$$$ ZINC00847775 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -5.7392 1.6877 0.1662 C 0 0 0 0 0 0 -5.9469 3.1991 0.1504 C 0 0 0 0 0 0 -7.1637 3.6617 0.1834 N 0 0 0 0 0 0 -7.2223 5.0348 0.1653 C 0 0 0 0 0 0 -6.1794 5.9205 0.0962 C 0 0 0 0 0 0 -6.5870 7.2939 0.0901 C 0 0 0 0 0 0 -7.9524 7.4170 0.1653 C 0 0 0 0 0 0 -8.7500 5.8682 0.2404 S 0 0 0 0 0 0 -8.7064 8.7050 0.1894 C 0 0 0 0 0 0 -7.7867 9.8926 0.5238 C 0 0 0 0 0 0 -6.4543 9.8089 -0.2470 C 0 0 0 0 0 0 -5.6853 8.5008 0.0387 C 0 0 0 0 0 0 -4.8049 5.3438 0.0423 C 0 0 0 0 0 0 -3.8068 6.0655 -0.0480 O 0 0 0 0 0 0 -4.7437 3.9737 0.1182 N 0 0 0 0 0 0 -3.5413 3.2944 0.0063 N 0 0 0 0 0 0 -2.6000 3.4771 0.8736 C 0 0 0 0 0 0 -1.2918 2.7895 0.8202 C 0 0 0 0 0 0 -0.3832 3.0552 1.8697 C 0 0 0 0 0 0 0.8820 2.4389 1.9069 C 0 0 0 0 0 0 1.2592 1.5452 0.8906 C 0 0 0 0 0 0 0.3681 1.2710 -0.1646 C 0 0 0 0 0 0 -0.8997 1.8859 -0.2085 C 0 0 0 0 0 0 -1.7127 1.5812 -1.2643 O 0 0 0 0 0 0 2.4872 0.9541 0.9390 O 0 0 0 0 0 0 -5.1217 1.3872 1.0129 H 0 0 0 0 0 0 -6.6957 1.1722 0.2572 H 0 0 0 0 0 0 -5.2691 1.3531 -0.7587 H 0 0 0 0 0 0 -9.1627 8.8621 -0.7886 H 0 0 0 0 0 0 -9.5255 8.6508 0.9072 H 0 0 0 0 0 0 -8.2970 10.8343 0.3193 H 0 0 0 0 0 0 -7.5695 9.8850 1.5928 H 0 0 0 0 0 0 -6.6755 9.8581 -1.3140 H 0 0 0 0 0 0 -5.8231 10.6702 -0.0267 H 0 0 0 0 0 0 -5.1636 8.5950 0.9916 H 0 0 0 0 0 0 -4.9089 8.3717 -0.7162 H 0 0 0 0 0 0 -2.7642 4.1716 1.6996 H 0 0 0 0 0 0 -0.6486 3.7390 2.6630 H 0 0 0 0 0 0 1.5652 2.6525 2.7165 H 0 0 0 0 0 0 0.6465 0.5882 -0.9537 H 0 0 0 0 0 0 -2.5120 2.0938 -1.2346 H 0 0 0 0 0 0 2.6650 0.3790 0.2102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00847775 > 42.1781 > 5.10522e-05 > 1 > ZINC00847775-186 $$$$ ZINC00867970 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.4643 -4.9126 -2.4801 C 0 0 0 0 0 0 2.5899 -3.7063 -2.5433 C 0 0 0 0 0 0 1.3498 -3.5921 -3.1189 C 0 0 0 0 0 0 0.7942 -2.2843 -2.9947 C 0 0 0 0 0 0 1.6153 -1.4139 -2.3260 C 0 0 0 0 0 0 3.0971 -2.1936 -1.8340 S 0 0 0 0 0 0 1.3941 -0.0089 -2.0074 C 0 0 0 0 0 0 2.2555 0.8938 -1.3140 C 0 0 0 0 0 0 1.5461 2.0582 -1.2976 C 0 0 0 0 0 0 0.3558 1.8474 -1.9532 N 0 0 0 0 0 0 -0.3563 2.5346 -2.1526 H 0 0 0 0 0 0 0.2566 0.5750 -2.3874 N 0 0 0 0 0 0 2.0017 3.3222 -0.6765 C 0 0 0 0 0 0 3.1889 3.4995 -0.4064 O 0 0 0 0 0 0 1.0381 4.2095 -0.3844 N 0 0 0 0 0 0 1.2577 5.4280 0.1763 N 0 0 0 0 0 0 0.2614 6.1872 0.4824 C 0 0 0 0 0 0 -1.1654 5.8280 0.3799 C 0 0 0 0 0 0 -1.6623 4.6178 0.9156 C 0 0 0 0 0 0 -3.0278 4.3004 0.7985 C 0 0 0 0 0 0 -3.9000 5.1965 0.1565 C 0 0 0 0 0 0 -3.4314 6.4164 -0.3679 C 0 0 0 0 0 0 -2.0545 6.7285 -0.2467 C 0 0 0 0 0 0 -4.3692 7.2272 -0.9732 O 0 0 0 0 0 0 -3.9359 8.4728 -1.5011 C 0 0 0 0 0 0 -5.2208 4.8985 0.0348 O 0 0 0 0 0 0 4.4190 -4.7233 -2.9714 H 0 0 0 0 0 0 3.6666 -5.1888 -1.4451 H 0 0 0 0 0 0 2.9966 -5.7662 -2.9711 H 0 0 0 0 0 0 0.8243 -4.3915 -3.6207 H 0 0 0 0 0 0 -0.1749 -2.0191 -3.3913 H 0 0 0 0 0 0 3.2347 0.7199 -0.8925 H 0 0 0 0 0 0 0.0746 3.9740 -0.5543 H 0 0 0 0 0 0 0.4887 7.1931 0.8380 H 0 0 0 0 0 0 -1.0038 3.9339 1.4334 H 0 0 0 0 0 0 -3.4105 3.3759 1.2071 H 0 0 0 0 0 0 -1.6586 7.6530 -0.6390 H 0 0 0 0 0 0 -3.5190 9.1131 -0.7224 H 0 0 0 0 0 0 -3.1965 8.3358 -2.2914 H 0 0 0 0 0 0 -4.7879 8.9959 -1.9354 H 0 0 0 0 0 0 -5.6600 5.6131 -0.4073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00867970 > 19.2116 > 6.65105e-05 > 1 > ZINC00867970-187 $$$$ ZINC00867970 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.5093 -4.9390 -2.6521 C 0 0 0 0 0 0 2.6478 -3.7216 -2.6508 C 0 0 0 0 0 0 1.4634 -3.5250 -3.3127 C 0 0 0 0 0 0 0.9040 -2.2329 -3.0861 C 0 0 0 0 0 0 1.6702 -1.4521 -2.2583 C 0 0 0 0 0 0 3.0967 -2.3085 -1.7316 S 0 0 0 0 0 0 1.4039 -0.1062 -1.8008 C 0 0 0 0 0 0 2.2624 0.8756 -1.3946 C 0 0 0 0 0 0 1.4144 1.9698 -1.0538 C 0 0 0 0 0 0 0.1238 1.6847 -1.2266 N 0 0 0 0 0 0 -0.7168 -0.0893 -1.8884 H 0 0 0 0 0 0 0.1348 0.4141 -1.6798 N 0 0 0 0 0 0 1.9852 3.2670 -0.5533 C 0 0 0 0 0 0 3.1951 3.4363 -0.3934 O 0 0 0 0 0 0 1.0433 4.1852 -0.3100 N 0 0 0 0 0 0 1.2594 5.4352 0.1774 N 0 0 0 0 0 0 0.2595 6.2129 0.4188 C 0 0 0 0 0 0 -1.1710 5.8599 0.3211 C 0 0 0 0 0 0 -1.6834 4.6616 0.8701 C 0 0 0 0 0 0 -3.0539 4.3622 0.7641 C 0 0 0 0 0 0 -3.9176 5.2642 0.1194 C 0 0 0 0 0 0 -3.4343 6.4712 -0.4209 C 0 0 0 0 0 0 -2.0525 6.7652 -0.3099 C 0 0 0 0 0 0 -4.3643 7.2899 -1.0284 O 0 0 0 0 0 0 -3.9095 8.5084 -1.5993 C 0 0 0 0 0 0 -5.2445 4.9871 0.0099 O 0 0 0 0 0 0 4.5021 -4.7088 -3.0393 H 0 0 0 0 0 0 3.6248 -5.3315 -1.6416 H 0 0 0 0 0 0 3.0809 -5.7268 -3.2721 H 0 0 0 0 0 0 0.9823 -4.2561 -3.9466 H 0 0 0 0 0 0 -0.0257 -1.9252 -3.5407 H 0 0 0 0 0 0 3.3408 0.8356 -1.3441 H 0 0 0 0 0 0 0.0888 3.9079 -0.4991 H 0 0 0 0 0 0 0.4874 7.2382 0.7125 H 0 0 0 0 0 0 -1.0326 3.9690 1.3855 H 0 0 0 0 0 0 -3.4440 3.4446 1.1802 H 0 0 0 0 0 0 -1.6460 7.6799 -0.7135 H 0 0 0 0 0 0 -3.4730 9.1640 -0.8446 H 0 0 0 0 0 0 -3.1795 8.3306 -2.3903 H 0 0 0 0 0 0 -4.7539 9.0354 -2.0436 H 0 0 0 0 0 0 -5.6665 5.7025 -0.4469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 12 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 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00867970 > 25.6922 > 5.09987e-05 > 1 > ZINC00867970-188 $$$$ ZINC00870401 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.4155 5.4863 -1.3121 C 0 0 0 0 0 0 -0.1383 4.1063 -0.7363 C 0 0 0 0 0 0 1.0666 3.5026 -0.5493 C 0 0 0 0 0 0 1.1696 2.0810 0.0160 C 0 0 2 0 0 0 1.6615 1.4936 -0.7582 H 0 0 0 0 0 0 -0.2101 1.4573 0.1620 C 0 0 0 0 0 0 -1.3439 2.1554 -0.0636 C 0 0 0 0 0 0 -1.3246 3.4724 -0.4452 O 0 0 0 0 0 0 -2.6326 1.6696 0.0480 N 0 0 0 0 0 0 -0.2520 0.0726 0.5156 C 0 0 0 0 0 0 -0.3263 -1.0472 0.8019 N 0 0 0 0 0 0 1.9657 2.0061 1.3276 C 0 0 0 0 0 0 1.5485 2.7794 2.4298 C 0 0 0 0 0 0 2.2847 2.7206 3.6252 C 0 0 0 0 0 0 1.8938 3.4861 4.7422 C 0 0 0 0 0 0 2.6280 3.4310 5.9415 C 0 0 0 0 0 0 3.7672 2.5927 6.0067 C 0 0 0 0 0 0 4.1517 1.8312 4.8861 C 0 0 0 0 0 0 3.4229 1.8808 3.6838 C 0 0 0 0 0 0 3.8169 1.1409 2.6332 N 0 0 0 0 0 0 3.1178 1.1943 1.4840 C 0 0 0 0 0 0 3.6846 0.1935 0.1959 Cl 0 0 0 0 0 0 2.1755 4.2109 6.9806 O 0 0 0 0 0 0 2.8860 4.1692 8.2098 C 0 0 0 0 0 0 2.3756 4.1358 -0.8922 C 0 0 0 0 0 0 3.3753 3.4848 -1.1996 O 0 0 0 0 0 0 2.3747 5.4773 -0.8110 O 0 0 0 0 0 0 3.5678 6.1910 -1.0869 C 0 0 0 0 0 0 0.1281 5.6374 -2.2451 H 0 0 0 0 0 0 -1.4777 5.6088 -1.5255 H 0 0 0 0 0 0 -0.1264 6.2633 -0.6042 H 0 0 0 0 0 0 -2.8479 0.7119 0.2965 H 0 0 0 0 0 0 -3.4303 2.2549 -0.1609 H 0 0 0 0 0 0 0.6758 3.4122 2.3571 H 0 0 0 0 0 0 1.0246 4.1246 4.6917 H 0 0 0 0 0 0 4.3625 2.5157 6.9034 H 0 0 0 0 0 0 5.0196 1.1924 4.9380 H 0 0 0 0 0 0 3.9148 4.5107 8.0876 H 0 0 0 0 0 0 2.4024 4.8322 8.9271 H 0 0 0 0 0 0 2.8854 3.1655 8.6370 H 0 0 0 0 0 0 4.3623 5.8999 -0.3984 H 0 0 0 0 0 0 3.9057 6.0036 -2.1070 H 0 0 0 0 0 0 3.3953 7.2613 -0.9758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 3 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC00870401 > 4_S_12_3_6_5 > 18.035 > 8.2636e-05 > 1 > 4_S_12_3_6_5 > 4_S_12_3_6_5 > ZINC00870401-189 $$$$ ZINC00883050 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.2462 5.4977 0.1268 C 0 0 0 0 0 0 -0.2119 3.9843 -0.0130 C 0 0 0 0 0 0 -1.4253 3.2769 -0.1472 C 0 0 0 0 0 0 -1.4205 1.8769 -0.2778 C 0 0 0 0 0 0 -0.2012 1.1770 -0.2741 C 0 0 0 0 0 0 1.0113 1.8829 -0.1390 C 0 0 0 0 0 0 1.0269 3.2960 -0.0071 C 0 0 0 0 0 0 2.1852 3.9754 0.1195 N 0 0 0 0 0 0 3.3527 3.3121 0.1286 C 0 0 0 0 0 0 3.4369 1.9041 -0.0053 C 0 0 0 0 0 0 2.2317 1.1853 -0.1362 C 0 0 0 0 0 0 4.7701 1.1404 -0.0034 C 0 0 1 0 0 0 5.5945 1.8477 -0.0701 H 0 0 0 0 0 0 5.0163 0.3978 1.3043 C 0 0 0 0 0 0 5.3814 -0.9032 1.3389 C 0 0 0 0 0 0 5.5349 -1.6514 0.1989 O 0 0 0 0 0 0 5.3255 -1.0950 -1.0414 C 0 0 0 0 0 0 4.9659 0.2025 -1.1990 C 0 0 0 0 0 0 4.7520 0.7766 -2.5525 C 0 0 0 0 0 0 4.1047 0.2092 -3.4308 O 0 0 0 0 0 0 5.3418 2.1469 -2.8656 C 0 0 0 0 0 0 5.5659 -2.1144 -2.1427 C 0 0 0 0 0 0 5.6400 -1.6429 2.4770 N 0 0 0 0 0 0 4.8828 1.1556 2.5096 C 0 0 0 0 0 0 4.7887 1.7440 3.5024 N 0 0 0 0 0 0 4.7787 4.2707 0.3008 Cl 0 0 0 0 0 0 0.3105 5.9630 -0.6873 H 0 0 0 0 0 0 -1.2644 5.8856 0.1088 H 0 0 0 0 0 0 0.2165 5.7985 1.0675 H 0 0 0 0 0 0 -2.3672 3.8068 -0.1511 H 0 0 0 0 0 0 -2.3547 1.3412 -0.3819 H 0 0 0 0 0 0 -0.2032 0.1015 -0.3772 H 0 0 0 0 0 0 2.2427 0.1097 -0.2385 H 0 0 0 0 0 0 6.2928 2.2862 -2.3525 H 0 0 0 0 0 0 5.5121 2.2442 -3.9377 H 0 0 0 0 0 0 4.6544 2.9332 -2.5554 H 0 0 0 0 0 0 5.9711 -3.0402 -1.7337 H 0 0 0 0 0 0 4.6315 -2.3519 -2.6524 H 0 0 0 0 0 0 6.2742 -1.7336 -2.8790 H 0 0 0 0 0 0 5.5764 -1.2673 3.4152 H 0 0 0 0 0 0 5.9058 -2.6168 2.4156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 3 0 0 0 M END > ZINC00883050 > 12_S_10_18_14_13 > 27.5978 > 3.93049e-05 > 1 > 12_S_10_18_14_13 > 12_S_10_18_14_13 > ZINC00883050-190 $$$$ ZINC00883069 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.0932 -2.5539 2.0407 C 0 0 0 0 0 0 2.9020 -1.4679 0.9949 C 0 0 0 0 0 0 2.5897 -0.1684 1.2209 C 0 0 0 0 0 0 2.4404 0.8406 0.0777 C 0 0 1 0 0 0 3.2922 1.5089 0.1881 H 0 0 0 0 0 0 2.6670 0.1610 -1.2673 C 0 0 0 0 0 0 2.9839 -1.1490 -1.3709 C 0 0 0 0 0 0 3.1021 -1.9631 -0.2725 O 0 0 0 0 0 0 3.2221 -1.8352 -2.5463 N 0 0 0 0 0 0 2.5680 0.9867 -2.4305 C 0 0 0 0 0 0 2.4987 1.6302 -3.3906 N 0 0 0 0 0 0 1.1393 1.6571 0.1150 C 0 0 0 0 0 0 -0.0951 0.9808 0.1998 C 0 0 0 0 0 0 -1.2854 1.7276 0.2367 C 0 0 0 0 0 0 -2.5318 1.0768 0.3271 C 0 0 0 0 0 0 -3.7180 1.8333 0.3655 C 0 0 0 0 0 0 -3.6635 3.2467 0.3137 C 0 0 0 0 0 0 -2.4077 3.8754 0.2242 C 0 0 0 0 0 0 -1.2076 3.1412 0.1844 C 0 0 0 0 0 0 -0.0266 3.7833 0.1008 N 0 0 0 0 0 0 1.1142 3.0735 0.0597 C 0 0 0 0 0 0 2.5799 3.9798 -0.0521 Cl 0 0 0 0 0 0 -4.7683 4.0682 0.3457 O 0 0 0 0 0 0 -6.0509 3.4658 0.4374 C 0 0 0 0 0 0 2.3832 0.3376 2.6021 C 0 0 0 0 0 0 1.6938 -0.2457 3.4369 O 0 0 0 0 0 0 3.0346 1.6569 3.0005 C 0 0 0 0 0 0 2.1461 -2.7817 2.5309 H 0 0 0 0 0 0 3.4654 -3.4716 1.5844 H 0 0 0 0 0 0 3.8096 -2.2417 2.8009 H 0 0 0 0 0 0 3.4565 -2.8190 -2.5365 H 0 0 0 0 0 0 3.1849 -1.4059 -3.4627 H 0 0 0 0 0 0 -0.1284 -0.0984 0.2420 H 0 0 0 0 0 0 -2.5862 -0.0010 0.3700 H 0 0 0 0 0 0 -4.6584 1.3064 0.4359 H 0 0 0 0 0 0 -2.3586 4.9520 0.1842 H 0 0 0 0 0 0 -6.1538 2.8859 1.3556 H 0 0 0 0 0 0 -6.8134 4.2444 0.4524 H 0 0 0 0 0 0 -6.2518 2.8240 -0.4214 H 0 0 0 0 0 0 2.3898 2.4926 2.7305 H 0 0 0 0 0 0 3.1965 1.6832 4.0780 H 0 0 0 0 0 0 3.9972 1.7790 2.5050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 3 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00883069 > 4_R_12_3_6_5 > 21.6637 > 3.64957e-05 > 1 > 4_R_12_3_6_5 > 4_R_12_3_6_5 > ZINC00883069-191 $$$$ ZINC00900145 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.6975 2.1760 0.5901 C 0 0 0 0 0 0 -0.4369 2.5375 0.0457 O 0 0 0 0 0 0 0.4836 1.5338 -0.1770 C 0 0 0 0 0 0 0.2744 0.1664 0.1308 C 0 0 0 0 0 0 1.2783 -0.7894 -0.1390 C 0 0 0 0 0 0 2.4978 -0.3815 -0.7178 C 0 0 0 0 0 0 2.7136 0.9748 -1.0233 C 0 0 0 0 0 0 1.7096 1.9209 -0.7518 C 0 0 0 0 0 0 1.9044 3.2355 -1.0430 O 0 0 0 0 0 0 1.0476 -2.2542 0.1848 C 0 0 0 0 0 0 0.5661 -3.0609 -1.0383 C 0 0 2 0 0 0 1.2702 -2.8828 -1.8535 H 0 0 0 0 0 0 -0.8171 -2.6868 -1.5543 C 0 0 0 0 0 0 -1.0915 -3.7276 -2.4731 O 0 0 0 0 0 0 -0.5693 -4.9563 -1.9672 C 0 0 2 0 0 0 -1.4068 -5.5017 -1.5288 H 0 0 0 0 0 0 0.4609 -4.5813 -0.8747 C 0 0 2 0 0 0 1.4358 -5.0237 -1.0877 H 0 0 0 0 0 0 0.0151 -5.0512 0.5298 C 0 0 0 0 0 0 0.0270 -6.4634 0.6111 O 0 0 0 0 0 0 0.0272 -5.8280 -3.0624 C 0 0 0 0 0 0 0.3267 -5.2920 -4.3332 C 0 0 0 0 0 0 0.8950 -6.1093 -5.3282 C 0 0 0 0 0 0 1.1687 -7.4602 -5.0502 C 0 0 0 0 0 0 0.8834 -8.0135 -3.7871 C 0 0 0 0 0 0 0.3083 -7.1842 -2.7933 C 0 0 0 0 0 0 1.1946 -9.3464 -3.6105 O 0 0 0 0 0 0 0.9453 -9.9205 -2.3354 C 0 0 0 0 0 0 1.7207 -8.2627 -6.0000 O 0 0 0 0 0 0 -2.2281 1.4795 -0.0608 H 0 0 0 0 0 0 -1.5915 1.7352 1.5823 H 0 0 0 0 0 0 -2.3157 3.0681 0.6908 H 0 0 0 0 0 0 -0.6516 -0.1692 0.5707 H 0 0 0 0 0 0 3.2718 -1.1042 -0.9328 H 0 0 0 0 0 0 3.6462 1.2912 -1.4670 H 0 0 0 0 0 0 1.1226 3.7116 -0.7974 H 0 0 0 0 0 0 1.9839 -2.6729 0.5568 H 0 0 0 0 0 0 0.3313 -2.3262 1.0039 H 0 0 0 0 0 0 -1.5590 -2.6912 -0.7545 H 0 0 0 0 0 0 -0.8391 -1.7125 -2.0436 H 0 0 0 0 0 0 0.6947 -4.6789 1.2966 H 0 0 0 0 0 0 -0.9818 -4.6776 0.7694 H 0 0 0 0 0 0 -0.2255 -6.7251 1.4855 H 0 0 0 0 0 0 0.1205 -4.2538 -4.5495 H 0 0 0 0 0 0 1.1220 -5.7014 -6.3022 H 0 0 0 0 0 0 0.0769 -7.5626 -1.8095 H 0 0 0 0 0 0 1.2527 -10.9661 -2.3441 H 0 0 0 0 0 0 1.5138 -9.4163 -1.5524 H 0 0 0 0 0 0 -0.1163 -9.8914 -2.0860 H 0 0 0 0 0 0 1.8251 -9.1279 -5.6276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 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 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00900145 > 11_S_13_17_10_12 > 15_R_14_21_17_16 > 17_S_15_19_11_18 > 18.203 > 0.00010016 > 1 > 11_S_13_17_10_12 > 15_R_14_21_17_16 > 17_S_15_19_11_18 > 11_S_13_17_10_12 > 15_R_14_21_17_16 > 17_S_15_19_11_18 > ZINC00900145-192 $$$$ ZINC00902725 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.5917 -3.3573 -2.0472 C 0 0 0 0 0 0 -0.9815 -1.9165 -1.6875 C 0 0 0 0 0 0 -1.0877 -0.9970 -2.9156 C 0 0 1 0 0 0 -1.7710 -1.4549 -3.6336 H 0 0 0 0 0 0 -1.6497 0.3813 -2.5460 C 0 0 0 0 0 0 0.1991 -0.8578 -3.5718 N 0 0 0 0 0 0 0.5293 -0.5815 -4.8885 C 0 0 0 0 0 0 -0.3747 -0.4071 -5.8521 N 0 0 0 0 0 0 0.4146 -0.1873 -6.9725 C 0 0 0 0 0 0 1.7310 -0.2311 -6.6526 C 0 0 0 0 0 0 1.8226 -0.4770 -5.2819 N 0 0 0 0 0 0 3.0209 -0.5898 -4.4541 C 0 0 0 0 0 0 3.3603 -2.0438 -4.1449 C 0 0 0 0 0 0 3.8085 -2.8773 -5.1934 C 0 0 0 0 0 0 4.1256 -4.2273 -4.9512 C 0 0 0 0 0 0 4.0009 -4.7561 -3.6536 C 0 0 0 0 0 0 3.5635 -3.9312 -2.6005 C 0 0 0 0 0 0 3.2460 -2.5794 -2.8376 C 0 0 0 0 0 0 2.7158 -1.6157 -1.5045 Cl 0 0 0 0 0 0 2.7795 -0.0391 -7.6546 C 0 0 0 0 0 0 3.9792 -0.0888 -7.3961 O 0 0 0 0 0 0 2.3064 0.1898 -8.8935 N 0 0 0 0 0 0 2.9883 0.3303 -9.6191 H 0 0 0 0 0 0 1.0052 0.2495 -9.2787 C 0 0 0 0 0 0 0.7331 0.4679 -10.4577 O 0 0 0 0 0 0 0.0447 0.0597 -8.3219 N 0 0 0 0 0 0 -1.3726 0.1110 -8.6834 C 0 0 0 0 0 0 -1.3156 -3.7981 -2.7331 H 0 0 0 0 0 0 0.3862 -3.4049 -2.5255 H 0 0 0 0 0 0 -0.5536 -3.9837 -1.1560 H 0 0 0 0 0 0 -0.2714 -1.5081 -0.9672 H 0 0 0 0 0 0 -1.9451 -1.9407 -1.1764 H 0 0 0 0 0 0 -1.0024 0.9038 -1.8412 H 0 0 0 0 0 0 -1.7552 1.0090 -3.4320 H 0 0 0 0 0 0 -2.6369 0.2937 -2.0915 H 0 0 0 0 0 0 0.9813 -1.0463 -2.9607 H 0 0 0 0 0 0 3.8696 -0.1227 -4.9491 H 0 0 0 0 0 0 2.8689 0.0016 -3.5529 H 0 0 0 0 0 0 3.9131 -2.4823 -6.1934 H 0 0 0 0 0 0 4.4657 -4.8564 -5.7618 H 0 0 0 0 0 0 4.2432 -5.7920 -3.4650 H 0 0 0 0 0 0 3.4709 -4.3364 -1.6034 H 0 0 0 0 0 0 -1.6232 1.0856 -9.1039 H 0 0 0 0 0 0 -1.6028 -0.6499 -9.4302 H 0 0 0 0 0 0 -2.0271 -0.0576 -7.8281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00902725 > 3_R_6_2_5_4 > -49.4322 > 0.000149576 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC00902725-193 $$$$ ZINC00902725 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.6499 -3.3329 -2.0290 C 0 0 0 0 0 0 -1.0597 -1.8859 -1.7202 C 0 0 0 0 0 0 -1.0814 -0.9881 -2.9671 C 0 0 1 0 0 0 -1.7203 -1.4723 -3.7074 H 0 0 0 0 0 0 -1.6735 0.3919 -2.6507 C 0 0 0 0 0 0 0.2610 -0.8541 -3.5152 N 0 0 0 0 0 0 0.5963 -0.5951 -4.7791 C 0 0 0 0 0 0 0.4354 -0.1908 -6.9306 C 0 0 0 0 0 0 1.7454 -0.2331 -6.6069 C 0 0 0 0 0 0 1.8535 -0.4778 -5.2594 N 0 0 0 0 0 0 3.0712 -0.6020 -4.4313 C 0 0 0 0 0 0 3.4100 -2.0596 -4.1456 C 0 0 0 0 0 0 3.8993 -2.8651 -5.1977 C 0 0 0 0 0 0 4.2199 -4.2176 -4.9743 C 0 0 0 0 0 0 4.0581 -4.7761 -3.6934 C 0 0 0 0 0 0 3.5831 -3.9784 -2.6358 C 0 0 0 0 0 0 3.2633 -2.6242 -2.8528 C 0 0 0 0 0 0 2.6865 -1.6909 -1.5176 Cl 0 0 0 0 0 0 2.7722 -0.0294 -7.6721 C 0 0 0 0 0 0 3.9751 -0.0702 -7.4447 O 0 0 0 0 0 0 2.2568 0.1944 -8.8942 N 0 0 0 0 0 0 2.9201 0.3392 -9.6401 H 0 0 0 0 0 0 0.9491 0.2457 -9.2447 C 0 0 0 0 0 0 0.6362 0.4595 -10.4081 O 0 0 0 0 0 0 0.0143 0.0516 -8.2651 N 0 0 0 0 0 0 -1.4110 0.0975 -8.6087 C 0 0 0 0 0 0 -1.3319 -3.7941 -2.7436 H 0 0 0 0 0 0 0.3572 -3.3939 -2.4406 H 0 0 0 0 0 0 -0.6668 -3.9387 -1.1223 H 0 0 0 0 0 0 -0.3972 -1.4694 -0.9592 H 0 0 0 0 0 0 -2.0535 -1.9029 -1.2689 H 0 0 0 0 0 0 -1.0827 0.9151 -1.8969 H 0 0 0 0 0 0 -1.7256 1.0310 -3.5317 H 0 0 0 0 0 0 -2.6875 0.3009 -2.2575 H 0 0 0 0 0 0 0.9902 -1.0387 -2.8295 H 0 0 0 0 0 0 3.9109 -0.1319 -4.9419 H 0 0 0 0 0 0 2.9288 -0.0180 -3.5223 H 0 0 0 0 0 0 4.0489 -2.4478 -6.1821 H 0 0 0 0 0 0 4.6012 -4.8272 -5.7821 H 0 0 0 0 0 0 4.3093 -5.8128 -3.5176 H 0 0 0 0 0 0 3.4696 -4.4064 -1.6499 H 0 0 0 0 0 0 -1.6707 1.0683 -9.0362 H 0 0 0 0 0 0 -1.6491 -0.6627 -9.3558 H 0 0 0 0 0 0 -2.0649 -0.0685 -7.7535 H 0 0 0 0 0 0 -0.2781 -0.4142 -5.7850 N 0 3 0 0 0 0 -1.2830 -0.4493 -5.6817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 10 1 0 0 0 7 45 2 0 0 0 8 25 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC00902725 > 3_R_6_2_5_4 > -28.8731 > 5.9882e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC00902725-194 $$$$ ZINC00904448 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 13.1658 2.1790 0.9199 C 0 0 0 0 0 0 12.5762 0.9356 0.5703 O 0 0 0 0 0 0 11.2028 0.8655 0.4928 C 0 0 0 0 0 0 10.6464 -0.3768 0.1336 C 0 0 0 0 0 0 9.2526 -0.5445 0.0285 C 0 0 0 0 0 0 8.3828 0.5432 0.2779 C 0 0 0 0 0 0 8.9365 1.7861 0.6492 C 0 0 0 0 0 0 10.3313 1.9508 0.7530 C 0 0 0 0 0 0 6.9655 0.4573 0.2118 N 0 0 0 0 0 0 6.1827 -0.4542 -0.3953 C 0 0 0 0 0 0 6.6068 -1.4485 -0.9830 O 0 0 0 0 0 0 4.7182 -0.2319 -0.2751 C 0 0 0 0 0 0 3.6605 -1.1226 -0.2529 C 0 0 0 0 0 0 2.3834 -0.4425 -0.1509 C 0 0 0 0 0 0 1.0521 -0.9088 -0.0805 C 0 0 0 0 0 0 -0.0228 0.0028 0.0150 C 0 0 0 0 0 0 0.2684 1.3896 0.0326 C 0 0 0 0 0 0 1.5186 1.8996 -0.0260 N 0 0 0 0 0 0 2.5245 0.9785 -0.1162 C 0 0 0 0 0 0 4.2113 1.4439 -0.2070 S 0 0 0 0 0 0 -0.8397 2.4261 0.1272 C 0 0 0 0 0 0 -2.1883 1.8817 -0.3659 C 0 0 0 0 0 0 -2.5306 0.5241 0.2695 C 0 0 0 0 0 0 -1.4177 -0.5087 0.0814 C 0 0 0 0 0 0 -1.7049 -1.7017 0.0137 O 0 0 0 0 0 0 3.7256 -2.5293 -0.3085 N 0 0 0 0 0 0 12.9192 2.9552 0.1943 H 0 0 0 0 0 0 12.8560 2.5012 1.9150 H 0 0 0 0 0 0 14.2504 2.0718 0.9315 H 0 0 0 0 0 0 11.2991 -1.2149 -0.0621 H 0 0 0 0 0 0 8.8791 -1.5217 -0.2374 H 0 0 0 0 0 0 8.2966 2.6319 0.8535 H 0 0 0 0 0 0 10.7082 2.9215 1.0349 H 0 0 0 0 0 0 6.4572 1.2219 0.6248 H 0 0 0 0 0 0 0.8662 -1.9725 -0.0967 H 0 0 0 0 0 0 -0.9211 2.7390 1.1689 H 0 0 0 0 0 0 -0.5666 3.3143 -0.4451 H 0 0 0 0 0 0 -2.1490 1.7623 -1.4498 H 0 0 0 0 0 0 -2.9795 2.6041 -0.1651 H 0 0 0 0 0 0 -3.4517 0.1288 -0.1590 H 0 0 0 0 0 0 -2.7039 0.6415 1.3391 H 0 0 0 0 0 0 2.9096 -3.0781 -0.5404 H 0 0 0 0 0 0 4.6084 -2.9514 -0.5804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00904448 > 45.2493 > 0.000101948 > 1 > ZINC00904448-195 $$$$ ZINC00907931 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.6953 3.5400 -1.2266 C 0 0 0 0 0 0 1.1972 2.5803 -2.1271 C 0 0 0 0 0 0 1.5055 1.2829 -1.6736 C 0 0 0 0 0 0 1.3157 0.9412 -0.3209 C 0 0 0 0 0 0 0.7883 1.9008 0.5822 C 0 0 0 0 0 0 0.4927 3.1994 0.1251 C 0 0 0 0 0 0 0.5657 1.5939 1.9046 O 0 0 0 0 0 0 0.5594 0.1986 2.1964 C 0 0 0 0 0 0 1.7590 -0.4851 1.5095 C 0 0 2 0 0 0 2.6879 -0.0182 1.8404 H 0 0 0 0 0 0 1.6403 -0.3287 0.0927 O 0 0 0 0 0 0 1.8456 -1.9821 1.8440 C 0 0 0 0 0 0 1.6760 -2.3627 3.0020 O 0 0 0 0 0 0 2.0990 -2.7925 0.8020 N 0 0 0 0 0 0 2.2685 -4.1427 0.7518 C 0 0 0 0 0 0 2.2957 -4.9132 -0.3986 C 0 0 0 0 0 0 2.5660 -6.3058 -0.1427 C 0 0 0 0 0 0 2.6924 -6.5761 1.1953 C 0 0 0 0 0 0 2.5079 -5.1515 2.1662 S 0 0 0 0 0 0 2.9797 -7.9100 1.8027 C 0 0 0 0 0 0 2.7995 -9.0531 0.7899 C 0 0 0 0 0 0 3.3744 -8.6774 -0.5885 C 0 0 0 0 0 0 2.7155 -7.4077 -1.1659 C 0 0 0 0 0 0 2.0966 -4.3176 -1.7602 C 0 0 0 0 0 0 2.5053 -3.2056 -2.0791 O 0 0 0 0 0 0 1.3526 -5.0299 -2.5969 N 0 0 0 0 0 0 0.4621 4.5368 -1.5721 H 0 0 0 0 0 0 1.3505 2.8392 -3.1648 H 0 0 0 0 0 0 1.8978 0.5475 -2.3610 H 0 0 0 0 0 0 0.1015 3.9324 0.8152 H 0 0 0 0 0 0 -0.3824 -0.2414 1.8648 H 0 0 0 0 0 0 0.6082 0.0751 3.2789 H 0 0 0 0 0 0 2.1619 -2.3072 -0.0873 H 0 0 0 0 0 0 4.0065 -7.9108 2.1704 H 0 0 0 0 0 0 2.3427 -8.0745 2.6727 H 0 0 0 0 0 0 3.2554 -9.9684 1.1689 H 0 0 0 0 0 0 1.7351 -9.2634 0.6764 H 0 0 0 0 0 0 4.4455 -8.5013 -0.4778 H 0 0 0 0 0 0 3.2717 -9.5068 -1.2889 H 0 0 0 0 0 0 3.2981 -7.0641 -2.0218 H 0 0 0 0 0 0 1.7322 -7.6781 -1.5506 H 0 0 0 0 0 0 0.9543 -5.8997 -2.2860 H 0 0 0 0 0 0 1.1568 -4.6424 -3.5052 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00907931 > 9_S_11_12_8_10 > 7.51782 > 0.000125121 > 1 > 9_S_11_12_8_10 > 9_S_11_12_8_10 > ZINC00907931-196 $$$$ ZINC00925163 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.4261 3.5447 9.6062 C 0 0 0 0 0 0 -2.2982 2.8981 8.5290 C 0 0 0 0 0 0 -1.6430 3.0459 7.2775 O 0 0 0 0 0 0 -2.2524 2.5340 6.1550 C 0 0 0 0 0 0 -3.4989 1.8624 6.1554 C 0 0 0 0 0 0 -4.0413 1.3742 4.9508 C 0 0 0 0 0 0 -3.3666 1.5371 3.7272 C 0 0 0 0 0 0 -2.1202 2.2081 3.7335 C 0 0 0 0 0 0 -1.5720 2.7011 4.9345 C 0 0 0 0 0 0 -1.4367 2.3776 2.5170 C 0 0 0 0 0 0 -2.0089 1.8747 1.3310 C 0 0 0 0 0 0 -3.2612 1.2187 1.4273 C 0 0 0 0 0 0 -3.9136 1.0620 2.5942 N 0 0 0 0 0 0 -4.0421 0.5828 0.0244 Cl 0 0 0 0 0 0 -1.2669 2.0638 0.0041 C 0 0 1 0 0 0 -1.8368 1.6349 -0.8178 H 0 0 0 0 0 0 -1.0360 3.5239 -0.2750 C 0 0 0 0 0 0 -1.9142 4.6474 -0.3697 C 0 0 0 0 0 0 -1.2632 5.7800 -0.6432 N 0 0 0 0 0 0 0.0380 5.4247 -0.7403 N 0 0 0 0 0 0 0.7774 6.0819 -0.9470 H 0 0 0 0 0 0 0.1736 4.0829 -0.5236 C 0 0 0 0 0 0 1.3280 3.3749 -0.5397 O 0 0 0 0 0 0 1.2678 2.0167 -0.3026 C 0 0 0 0 0 0 0.0997 1.3675 -0.0377 C 0 0 0 0 0 0 0.0820 -0.0460 0.1761 C 0 0 0 0 0 0 0.1043 -1.1923 0.3422 N 0 0 0 0 0 0 2.5198 1.4289 -0.3668 N 0 0 0 0 0 0 -3.4033 4.6800 -0.1948 C 0 0 0 0 0 0 -0.4465 3.0685 9.6518 H 0 0 0 0 0 0 -1.2741 4.6043 9.3998 H 0 0 0 0 0 0 -1.8888 3.4566 10.5891 H 0 0 0 0 0 0 -3.2751 3.3837 8.5079 H 0 0 0 0 0 0 -2.4442 1.8418 8.7607 H 0 0 0 0 0 0 -4.0586 1.7091 7.0652 H 0 0 0 0 0 0 -4.9914 0.8631 4.9543 H 0 0 0 0 0 0 -0.6220 3.2142 4.9330 H 0 0 0 0 0 0 -0.4881 2.8940 2.4892 H 0 0 0 0 0 0 2.6768 0.4363 -0.2413 H 0 0 0 0 0 0 3.3430 1.9723 -0.5893 H 0 0 0 0 0 0 -3.8738 3.8285 -0.6857 H 0 0 0 0 0 0 -3.6698 4.6457 0.8614 H 0 0 0 0 0 0 -3.8359 5.5868 -0.6184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 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 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 3 0 0 0 28 39 1 0 0 0 28 40 1 0 0 0 29 41 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC00925163 > 15_R_11_17_25_16 > 18.892 > 9.28471e-05 > 1 > 15_R_11_17_25_16 > 15_R_11_17_25_16 > ZINC00925163-197 $$$$ ZINC00925163 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.3806 3.4878 9.6131 C 0 0 0 0 0 0 -2.2757 2.8782 8.5333 C 0 0 0 0 0 0 -1.6239 3.0243 7.2799 O 0 0 0 0 0 0 -2.2485 2.5347 6.1559 C 0 0 0 0 0 0 -3.5152 1.9021 6.1542 C 0 0 0 0 0 0 -4.0727 1.4352 4.9480 C 0 0 0 0 0 0 -3.3929 1.5806 3.7251 C 0 0 0 0 0 0 -2.1262 2.2125 3.7334 C 0 0 0 0 0 0 -1.5632 2.6845 4.9359 C 0 0 0 0 0 0 -1.4375 2.3642 2.5176 C 0 0 0 0 0 0 -2.0249 1.8819 1.3304 C 0 0 0 0 0 0 -3.2977 1.2671 1.4240 C 0 0 0 0 0 0 -3.9559 1.1290 2.5901 N 0 0 0 0 0 0 -4.1035 0.6712 0.0174 Cl 0 0 0 0 0 0 -1.2776 2.0546 0.0042 C 0 0 1 0 0 0 -1.8207 1.5700 -0.8049 H 0 0 0 0 0 0 -1.1152 3.5125 -0.3196 C 0 0 0 0 0 0 -1.9908 4.5570 -0.4331 C 0 0 0 0 0 0 -1.2216 5.6594 -0.7544 N 0 0 0 0 0 0 0.0962 5.3823 -0.8592 N 0 0 0 0 0 0 -1.5745 6.5957 -0.9042 H 0 0 0 0 0 0 0.1433 4.0893 -0.5999 C 0 0 0 0 0 0 1.3338 3.4153 -0.6028 O 0 0 0 0 0 0 1.2762 2.0680 -0.3022 C 0 0 0 0 0 0 0.1177 1.4077 -0.0085 C 0 0 0 0 0 0 0.1381 0.0050 0.2687 C 0 0 0 0 0 0 0.1859 -1.1319 0.4863 N 0 0 0 0 0 0 2.5356 1.4905 -0.3354 N 0 0 0 0 0 0 -3.4717 4.6248 -0.2639 C 0 0 0 0 0 0 -0.4138 2.9852 9.6469 H 0 0 0 0 0 0 -1.2014 4.5455 9.4191 H 0 0 0 0 0 0 -1.8397 3.3997 10.5977 H 0 0 0 0 0 0 -3.2394 3.3899 8.5240 H 0 0 0 0 0 0 -2.4485 1.8234 8.7529 H 0 0 0 0 0 0 -4.0792 1.7633 7.0637 H 0 0 0 0 0 0 -5.0381 0.9536 4.9502 H 0 0 0 0 0 0 -0.5969 3.1668 4.9361 H 0 0 0 0 0 0 -0.4733 2.8517 2.4911 H 0 0 0 0 0 0 2.7090 0.5067 -0.1712 H 0 0 0 0 0 0 3.3480 2.0407 -0.5826 H 0 0 0 0 0 0 -3.9553 3.7832 -0.7604 H 0 0 0 0 0 0 -3.7396 4.5886 0.7924 H 0 0 0 0 0 0 -3.8814 5.5421 -0.6867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 29 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 3 0 0 0 28 39 1 0 0 0 28 40 1 0 0 0 29 41 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC00925163 > 15_R_11_17_25_16 > 25.3765 > 7.9315e-05 > 1 > 15_R_11_17_25_16 > 15_R_11_17_25_16 > ZINC00925163-198 $$$$ ZINC00928787 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.1635 -0.0613 -1.0891 C 0 0 0 0 0 0 5.3106 1.0440 -0.4519 C 0 0 0 0 0 0 5.4391 2.3109 -1.1619 N 0 0 0 0 0 0 6.4015 3.2545 -1.0624 C 0 0 0 0 0 0 6.2129 4.2845 -1.8944 N 0 0 0 0 0 0 5.0375 4.0242 -2.5593 N 0 0 0 0 0 0 4.6168 2.8533 -2.0823 C 0 0 0 0 0 0 3.1321 2.0817 -2.6316 S 0 0 0 0 0 0 1.8905 3.0717 -1.8332 C 0 0 0 0 0 0 2.0222 3.5606 -0.4383 C 0 0 0 0 0 0 2.9235 3.1996 0.3185 O 0 0 0 0 0 0 0.9758 4.5488 0.0892 C 0 0 0 0 0 0 -0.4509 4.2674 -0.4413 C 0 0 0 0 0 0 -0.4118 4.1973 -1.9861 C 0 0 0 0 0 0 0.7617 3.3793 -2.5084 C 0 0 0 0 0 0 0.5234 2.9763 -3.7653 O 0 0 0 0 0 0 -1.3830 5.4138 -0.0064 C 0 0 0 0 0 0 -1.0081 2.9469 0.1376 C 0 0 0 0 0 0 7.5543 3.1846 -0.1725 C 0 0 0 0 0 0 7.3789 3.1420 1.2269 C 0 0 0 0 0 0 8.4987 3.0690 2.0783 C 0 0 0 0 0 0 9.7972 3.0470 1.5353 C 0 0 0 0 0 0 9.9783 3.1018 0.1388 C 0 0 0 0 0 0 8.8576 3.1727 -0.7123 C 0 0 0 0 0 0 10.8718 2.9765 2.3701 O 0 0 0 0 0 0 5.8725 -0.2391 -2.1249 H 0 0 0 0 0 0 7.2229 0.1980 -1.0767 H 0 0 0 0 0 0 6.0480 -1.0002 -0.5468 H 0 0 0 0 0 0 5.5942 1.1878 0.5896 H 0 0 0 0 0 0 4.2620 0.7472 -0.4311 H 0 0 0 0 0 0 1.2799 2.4845 -4.0518 H 0 0 0 0 0 0 0.9883 4.5272 1.1791 H 0 0 0 0 0 0 1.2952 5.5483 -0.2067 H 0 0 0 0 0 0 -0.3080 5.2003 -2.4035 H 0 0 0 0 0 0 -1.3520 3.8019 -2.3757 H 0 0 0 0 0 0 -2.3973 5.2662 -0.3795 H 0 0 0 0 0 0 -1.4415 5.4897 1.0802 H 0 0 0 0 0 0 -1.0357 6.3775 -0.3811 H 0 0 0 0 0 0 -0.4224 2.0788 -0.1661 H 0 0 0 0 0 0 -1.0196 2.9654 1.2282 H 0 0 0 0 0 0 -2.0321 2.7704 -0.1942 H 0 0 0 0 0 0 6.3844 3.1731 1.6486 H 0 0 0 0 0 0 8.3620 3.0358 3.1496 H 0 0 0 0 0 0 10.9688 3.0927 -0.2915 H 0 0 0 0 0 0 8.9933 3.2216 -1.7833 H 0 0 0 0 0 0 11.7046 3.0075 1.9255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00928787 > 10.5601 > 6.5275e-05 > 1 > ZINC00928787-199 $$$$ ZINC00928787 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.5679 0.3952 -1.9435 C 0 0 0 0 0 0 5.7835 0.5108 -0.4261 C 0 0 0 0 0 0 5.1880 1.7169 0.1367 N 0 0 0 0 0 0 5.7853 2.8626 0.5371 C 0 0 0 0 0 0 4.9233 3.7502 1.0438 N 0 0 0 0 0 0 3.6868 3.1579 0.9756 N 0 0 0 0 0 0 3.8942 1.9577 0.4294 C 0 0 0 0 0 0 2.6235 0.7722 0.1067 S 0 0 0 0 0 0 1.2985 1.8905 -0.4924 C 0 0 0 0 0 0 0.5970 2.6166 0.6734 C 0 0 0 0 0 0 0.4203 2.0533 1.7535 O 0 0 0 0 0 0 0.0500 4.0330 0.4681 C 0 0 0 0 0 0 -0.1762 4.4244 -1.0086 C 0 0 0 0 0 0 1.1355 4.2115 -1.7958 C 0 0 0 0 0 0 1.7941 2.8401 -1.6060 C 0 0 0 0 0 0 2.6973 2.4981 -2.3713 O 0 0 0 0 0 0 -0.5397 5.9206 -1.0643 C 0 0 0 0 0 0 -1.3477 3.6308 -1.6356 C 0 0 0 0 0 0 7.2161 3.1391 0.4625 C 0 0 0 0 0 0 7.9299 3.4524 1.6383 C 0 0 0 0 0 0 9.3128 3.7144 1.5800 C 0 0 0 0 0 0 9.9872 3.6707 0.3454 C 0 0 0 0 0 0 9.2779 3.3683 -0.8341 C 0 0 0 0 0 0 7.8950 3.1052 -0.7745 C 0 0 0 0 0 0 11.3250 3.9259 0.3024 O 0 0 0 0 0 0 4.5081 0.3281 -2.1919 H 0 0 0 0 0 0 5.9740 1.2524 -2.4789 H 0 0 0 0 0 0 6.0511 -0.4998 -2.3359 H 0 0 0 0 0 0 6.8485 0.4953 -0.1940 H 0 0 0 0 0 0 5.3520 -0.3540 0.0795 H 0 0 0 0 0 0 0.5466 1.2464 -0.9444 H 0 0 0 0 0 0 -0.8776 4.1290 1.0331 H 0 0 0 0 0 0 0.7632 4.7166 0.9309 H 0 0 0 0 0 0 1.8737 4.9525 -1.4865 H 0 0 0 0 0 0 0.9700 4.3725 -2.8614 H 0 0 0 0 0 0 -0.6925 6.2585 -2.0903 H 0 0 0 0 0 0 -1.4567 6.1307 -0.5117 H 0 0 0 0 0 0 0.2468 6.5417 -0.6325 H 0 0 0 0 0 0 -1.1813 2.5546 -1.6549 H 0 0 0 0 0 0 -2.2749 3.7988 -1.0855 H 0 0 0 0 0 0 -1.5268 3.9419 -2.6659 H 0 0 0 0 0 0 7.4128 3.4929 2.5864 H 0 0 0 0 0 0 9.8558 3.9525 2.4834 H 0 0 0 0 0 0 9.7814 3.3389 -1.7891 H 0 0 0 0 0 0 7.3524 2.8875 -1.6817 H 0 0 0 0 0 0 11.6931 3.9051 -0.5671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00928787 > 10.8366 > 8.88335e-05 > 1 > ZINC00928787-200 $$$$ ZINC00939013 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.6106 -1.2164 -2.5332 C 0 0 0 0 0 0 -4.2462 -1.3113 -1.1589 C 0 0 0 0 0 0 -3.7634 -0.5757 -0.0540 C 0 0 0 0 0 0 -4.4868 -0.7562 1.1546 C 0 0 0 0 0 0 -5.5729 -1.5604 1.2054 N 0 0 0 0 0 0 -5.8998 -2.1915 0.0999 C 0 0 0 0 0 0 -5.3084 -2.1292 -1.0702 N 0 0 0 0 0 0 -6.9850 -2.9950 0.1754 N 0 0 0 0 0 0 -4.1533 -0.0901 2.4423 C 0 0 0 0 0 0 -2.8163 -0.0707 2.9016 C 0 0 0 0 0 0 -2.4506 0.5846 4.0931 C 0 0 0 0 0 0 -3.4299 1.2398 4.8751 C 0 0 0 0 0 0 -4.7684 1.2053 4.4416 C 0 0 0 0 0 0 -5.1345 0.5439 3.2524 C 0 0 0 0 0 0 -6.4586 0.5173 2.9130 O 0 0 0 0 0 0 -3.1654 1.9102 6.0496 O 0 0 0 0 0 0 -1.8191 1.9752 6.4961 C 0 0 0 0 0 0 -2.6151 0.3422 -0.1794 C 0 0 0 0 0 0 -2.8012 1.7376 -0.0731 C 0 0 0 0 0 0 -1.7081 2.6183 -0.1751 C 0 0 0 0 0 0 -0.4107 2.1178 -0.3853 C 0 0 0 0 0 0 -0.2134 0.7197 -0.5192 C 0 0 0 0 0 0 -1.3113 -0.1538 -0.4035 C 0 0 0 0 0 0 1.0365 0.1917 -0.7501 O 0 0 0 0 0 0 2.0008 1.1392 -1.1959 C 0 0 0 0 0 0 1.9241 2.4005 -0.3215 C 0 0 0 0 0 0 0.6416 3.0008 -0.4642 O 0 0 0 0 0 0 -2.6460 -1.7225 -2.5395 H 0 0 0 0 0 0 -4.2416 -1.6791 -3.2927 H 0 0 0 0 0 0 -3.4585 -0.1743 -2.8144 H 0 0 0 0 0 0 -7.2772 -3.2714 1.0972 H 0 0 0 0 0 0 -7.1009 -3.6497 -0.5796 H 0 0 0 0 0 0 -2.0505 -0.5634 2.3222 H 0 0 0 0 0 0 -1.4108 0.5713 4.3818 H 0 0 0 0 0 0 -5.5296 1.6877 5.0372 H 0 0 0 0 0 0 -6.6115 -0.1900 2.2894 H 0 0 0 0 0 0 -1.4192 0.9815 6.7021 H 0 0 0 0 0 0 -1.1814 2.4789 5.7683 H 0 0 0 0 0 0 -1.7751 2.5464 7.4233 H 0 0 0 0 0 0 -3.7886 2.1435 0.0971 H 0 0 0 0 0 0 -1.8628 3.6830 -0.0816 H 0 0 0 0 0 0 -1.1418 -1.2170 -0.4893 H 0 0 0 0 0 0 2.9924 0.6911 -1.1311 H 0 0 0 0 0 0 1.8237 1.3829 -2.2445 H 0 0 0 0 0 0 2.1051 2.1578 0.7266 H 0 0 0 0 0 0 2.6859 3.1195 -0.6232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 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 31 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00939013 > -77.7731 > 0.000122769 > 1 > ZINC00939013-201 $$$$ ZINC00939014 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.9283 -5.3659 1.9575 C 0 0 0 0 0 0 -2.5072 -4.7904 1.9479 C 0 0 0 0 0 0 -1.9101 -4.7144 0.5355 C 0 0 0 0 0 0 -0.5086 -4.1272 0.5390 C 0 0 0 0 0 0 -0.3474 -2.7384 0.3610 C 0 0 0 0 0 0 0.9274 -2.1304 0.3279 C 0 0 0 0 0 0 2.0567 -2.9682 0.5333 C 0 0 0 0 0 0 1.9034 -4.3564 0.7165 C 0 0 0 0 0 0 0.6207 -4.9554 0.7185 C 0 0 0 0 0 0 0.4045 -6.3063 0.8965 O 0 0 0 0 0 0 1.5311 -7.1491 1.0888 C 0 0 0 0 0 0 3.3227 -2.4542 0.5765 O 0 0 0 0 0 0 1.0423 -0.6673 0.0817 C 0 0 0 0 0 0 0.3092 0.0430 -0.9031 C 0 0 0 0 0 0 0.5423 1.4297 -0.9374 C 0 0 0 0 0 0 1.4019 2.0470 -0.1110 N 0 0 0 0 0 0 2.0389 1.2732 0.7339 C 0 0 0 0 0 0 1.9269 -0.0288 0.8823 N 0 0 0 0 0 0 2.9272 1.8863 1.5500 N 0 0 0 0 0 0 -0.6202 -0.5753 -1.8666 C 0 0 0 0 0 0 -0.1688 -1.5877 -2.7574 C 0 0 0 0 0 0 -1.0486 -2.2036 -3.6755 C 0 0 0 0 0 0 -2.3850 -1.7796 -3.6854 C 0 0 0 0 0 0 -2.8342 -0.7939 -2.8339 C 0 0 0 0 0 0 -1.9781 -0.1683 -1.9139 C 0 0 0 0 0 0 -4.1567 -0.5767 -3.0467 O 0 0 0 0 0 0 -4.5308 -1.4626 -4.0709 C 0 0 0 0 0 0 -3.4097 -2.2134 -4.4614 O 0 0 0 0 0 0 -3.9457 -6.3779 1.5516 H 0 0 0 0 0 0 -4.3230 -5.4094 2.9730 H 0 0 0 0 0 0 -4.6070 -4.7537 1.3631 H 0 0 0 0 0 0 -1.8643 -5.4051 2.5796 H 0 0 0 0 0 0 -2.5176 -3.7955 2.3948 H 0 0 0 0 0 0 -2.5482 -4.1074 -0.1083 H 0 0 0 0 0 0 -1.8878 -5.7059 0.0813 H 0 0 0 0 0 0 -1.2253 -2.1230 0.2340 H 0 0 0 0 0 0 2.7976 -4.9421 0.8629 H 0 0 0 0 0 0 2.2003 -7.1233 0.2277 H 0 0 0 0 0 0 2.0854 -6.8749 1.9874 H 0 0 0 0 0 0 1.1930 -8.1779 1.2120 H 0 0 0 0 0 0 3.2751 -1.5128 0.7347 H 0 0 0 0 0 0 0.0322 2.0590 -1.6521 H 0 0 0 0 0 0 3.2164 1.3794 2.3693 H 0 0 0 0 0 0 2.8598 2.8888 1.6066 H 0 0 0 0 0 0 0.8639 -1.9066 -2.7364 H 0 0 0 0 0 0 -0.7070 -2.9769 -4.3472 H 0 0 0 0 0 0 -2.3642 0.5953 -1.2548 H 0 0 0 0 0 0 -4.9076 -0.8976 -4.9244 H 0 0 0 0 0 0 -5.3117 -2.1325 -3.7090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 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 20 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC00939014 > -74.8646 > 7.46132e-05 > 1 > ZINC00939014-202 $$$$ ZINC00970022 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 10.5970 -4.2112 2.7326 C 0 0 0 0 0 0 10.3490 -2.8166 2.8323 O 0 0 0 0 0 0 9.1922 -2.4048 3.4564 C 0 0 0 0 0 0 8.9804 -1.0155 3.5508 C 0 0 0 0 0 0 7.8275 -0.5001 4.1723 C 0 0 0 0 0 0 6.8612 -1.3777 4.7117 C 0 0 0 0 0 0 7.0650 -2.7727 4.6197 C 0 0 0 0 0 0 8.2210 -3.2830 3.9982 C 0 0 0 0 0 0 5.6889 -0.8587 5.3415 N 0 0 0 0 0 0 4.6918 -0.3705 4.5551 C 0 0 0 0 0 0 4.7581 -0.4141 3.3224 O 0 0 0 0 0 0 3.4246 0.2698 5.1671 C 0 0 2 0 0 0 3.5021 1.3469 5.0141 H 0 0 0 0 0 0 3.4373 0.0722 6.6908 C 0 0 0 0 0 0 2.4656 0.4189 7.3588 O 0 0 0 0 0 0 4.5051 -0.4474 7.2954 N 0 0 0 0 0 0 5.6194 -0.8922 6.7012 C 0 0 0 0 0 0 6.5258 -1.3228 7.4108 O 0 0 0 0 0 0 2.1121 -0.2450 4.5139 C 0 0 0 0 0 0 1.5211 0.7558 3.5360 C 0 0 0 0 0 0 0.5850 1.7089 3.9870 C 0 0 0 0 0 0 0.0455 2.6454 3.0859 C 0 0 0 0 0 0 0.4467 2.6308 1.7381 C 0 0 0 0 0 0 1.3847 1.6904 1.2700 C 0 0 0 0 0 0 1.9179 0.7462 2.1816 C 0 0 0 0 0 0 1.7201 1.7637 -0.0665 O 0 0 0 0 0 0 2.7213 0.8779 -0.5476 C 0 0 0 0 0 0 -0.0627 3.5329 0.8565 O 0 0 0 0 0 0 11.5466 -4.3718 2.2224 H 0 0 0 0 0 0 10.6697 -4.6746 3.7174 H 0 0 0 0 0 0 9.8220 -4.7133 2.1520 H 0 0 0 0 0 0 9.7142 -0.3381 3.1394 H 0 0 0 0 0 0 7.6903 0.5697 4.2275 H 0 0 0 0 0 0 6.3387 -3.4595 5.0287 H 0 0 0 0 0 0 8.3395 -4.3542 3.9511 H 0 0 0 0 0 0 4.4745 -0.5142 8.3006 H 0 0 0 0 0 0 1.3507 -0.4791 5.2596 H 0 0 0 0 0 0 2.2809 -1.1859 3.9873 H 0 0 0 0 0 0 0.2776 1.7285 5.0232 H 0 0 0 0 0 0 -0.6731 3.3766 3.4261 H 0 0 0 0 0 0 2.6395 0.0102 1.8614 H 0 0 0 0 0 0 2.4072 -0.1631 -0.4602 H 0 0 0 0 0 0 3.6652 1.0156 -0.0179 H 0 0 0 0 0 0 2.9039 1.0788 -1.6031 H 0 0 0 0 0 0 0.3248 3.3632 0.0083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00970022 > 12_S_10_14_19_13 > -23.2722 > 0.000112812 > 1 > 12_S_10_14_19_13 > 12_S_10_14_19_13 > ZINC00970022-203 $$$$ ZINC00976804 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -10.1769 1.7177 -8.4642 C 0 0 0 0 0 0 -8.8479 1.2968 -8.7333 O 0 0 0 0 0 0 -8.0218 1.0276 -7.6643 C 0 0 0 0 0 0 -6.7074 0.6184 -7.9615 C 0 0 0 0 0 0 -5.7931 0.3218 -6.9321 C 0 0 0 0 0 0 -6.1825 0.4189 -5.5796 C 0 0 0 0 0 0 -7.4961 0.8445 -5.2748 C 0 0 0 0 0 0 -8.4095 1.1418 -6.3062 C 0 0 0 0 0 0 -5.1904 0.1149 -4.4941 C 0 0 0 0 0 0 -3.9805 0.2887 -4.6507 O 0 0 0 0 0 0 -5.6870 -0.4048 -3.3680 N 0 0 0 0 0 0 -4.8577 -0.6356 -2.2741 N 0 0 0 0 0 0 -5.2106 -0.1091 -1.0928 C 0 0 0 0 0 0 -4.2615 0.4135 -0.1825 C 0 0 0 0 0 0 -2.8142 0.5684 -0.2088 C 0 0 0 0 0 0 -2.3594 1.1335 0.9619 C 0 0 0 0 0 0 -3.6037 1.5068 2.1191 S 0 0 0 0 0 0 -4.8369 0.8993 1.0298 C 0 0 0 0 0 0 -6.1608 0.9057 1.3483 N 0 0 0 0 0 0 -6.9114 0.3922 0.3798 C 0 0 0 0 0 0 -6.5267 -0.0996 -0.7949 N 0 0 0 0 0 0 -0.9244 1.4218 1.2632 C 0 0 0 0 0 0 0.0239 0.6611 0.3209 C 0 0 0 0 0 0 -0.4577 0.7379 -1.1398 C 0 0 0 0 0 0 -1.8788 0.1679 -1.3221 C 0 0 0 0 0 0 -10.1928 2.6540 -7.9048 H 0 0 0 0 0 0 -10.6976 1.8883 -9.4064 H 0 0 0 0 0 0 -10.7323 0.9570 -7.9139 H 0 0 0 0 0 0 -6.3971 0.5349 -8.9928 H 0 0 0 0 0 0 -4.7865 0.0165 -7.1823 H 0 0 0 0 0 0 -7.8141 0.9574 -4.2484 H 0 0 0 0 0 0 -9.4021 1.4613 -6.0286 H 0 0 0 0 0 0 -6.6745 -0.5268 -3.1891 H 0 0 0 0 0 0 -3.8761 -0.5156 -2.4952 H 0 0 0 0 0 0 -7.9743 0.3721 0.5712 H 0 0 0 0 0 0 -0.6978 1.1723 2.3004 H 0 0 0 0 0 0 -0.7532 2.4940 1.1607 H 0 0 0 0 0 0 0.0606 -0.3873 0.6202 H 0 0 0 0 0 0 1.0396 1.0459 0.4166 H 0 0 0 0 0 0 -0.4570 1.7854 -1.4450 H 0 0 0 0 0 0 0.2392 0.2279 -1.8060 H 0 0 0 0 0 0 -2.2623 0.4923 -2.2906 H 0 0 0 0 0 0 -1.8171 -0.9205 -1.3659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 25 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00976804 > -40.8999 > 6.36412e-05 > 1 > ZINC00976804-204 $$$$ ZINC00995024 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.0555 0.9580 10.0502 C 0 0 0 0 0 0 0.4106 0.7321 11.3658 C 0 0 0 0 0 0 -0.4488 1.0452 12.4286 C 0 0 0 0 0 0 -1.7093 1.5571 12.2093 C 0 0 0 0 0 0 -2.1942 1.7901 10.9128 C 0 0 0 0 0 0 -1.3557 1.4869 9.8115 C 0 0 0 0 0 0 -1.8731 1.7320 8.4533 C 0 0 0 0 0 0 -1.2314 1.4849 7.2934 C 0 0 0 0 0 0 -1.8693 1.7810 6.0218 C 0 0 0 0 0 0 -2.9951 2.2609 5.8967 O 0 0 0 0 0 0 -1.0725 1.4304 4.9987 N 0 0 0 0 0 0 -1.2582 1.5750 3.6564 C 0 0 0 0 0 0 -0.5273 0.9479 2.6643 C 0 0 0 0 0 0 -0.8754 1.3671 1.3225 C 0 0 0 0 0 0 -1.9415 2.2464 1.3302 C 0 0 0 0 0 0 -2.4508 2.6314 2.9459 S 0 0 0 0 0 0 -2.6345 2.9427 0.2010 C 0 0 0 0 0 0 -1.8806 4.1774 -0.3377 C 0 0 0 0 0 0 -0.3394 4.1127 -0.2711 C 0 0 0 0 0 0 0.3294 3.1174 -1.2359 C 0 0 0 0 0 0 -0.2041 1.6705 -1.2333 C 0 0 0 0 0 0 -0.1132 0.8832 0.0939 C 0 0 0 0 0 0 0.5493 -0.0395 3.0107 C 0 0 0 0 0 0 1.3051 0.0947 3.9685 O 0 0 0 0 0 0 0.5747 -1.1470 2.2800 N 0 0 0 0 0 0 -2.3271 1.7694 13.3989 O 0 0 0 0 0 0 -1.4081 1.3730 14.3845 C 0 0 0 0 0 0 -0.2333 0.9192 13.7623 O 0 0 0 0 0 0 0.6057 0.7185 9.2325 H 0 0 0 0 0 0 1.3962 0.3320 11.5510 H 0 0 0 0 0 0 -3.1865 2.1919 10.7704 H 0 0 0 0 0 0 -2.8690 2.1539 8.4064 H 0 0 0 0 0 0 -0.2381 1.0656 7.3002 H 0 0 0 0 0 0 -0.1977 0.9908 5.2513 H 0 0 0 0 0 0 -3.6200 3.2705 0.5352 H 0 0 0 0 0 0 -2.8666 2.2347 -0.5901 H 0 0 0 0 0 0 -2.1784 5.0276 0.2777 H 0 0 0 0 0 0 -2.2192 4.4148 -1.3466 H 0 0 0 0 0 0 -0.0098 3.9222 0.7506 H 0 0 0 0 0 0 0.0502 5.1059 -0.4979 H 0 0 0 0 0 0 1.3998 3.1016 -1.0270 H 0 0 0 0 0 0 0.2367 3.5087 -2.2499 H 0 0 0 0 0 0 0.3940 1.1217 -1.9618 H 0 0 0 0 0 0 -1.2030 1.6259 -1.6560 H 0 0 0 0 0 0 -0.4218 -0.1388 -0.1244 H 0 0 0 0 0 0 0.9483 0.8212 0.3367 H 0 0 0 0 0 0 -0.1151 -1.2794 1.5594 H 0 0 0 0 0 0 1.2509 -1.8560 2.5123 H 0 0 0 0 0 0 -1.1761 2.2210 15.0300 H 0 0 0 0 0 0 -1.8385 0.5701 14.9840 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC00995024 > 8.50653 > 0.000114765 > 1 > ZINC00995024-205 $$$$ ZINC00995909 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -9.1286 2.8757 -0.0960 C 0 0 0 0 0 0 -8.5802 4.2950 0.0740 C 0 0 0 0 0 0 -7.1648 4.2511 0.0473 O 0 0 0 0 0 0 -6.4615 5.3897 0.1865 C 0 0 0 0 0 0 -6.9790 6.4977 0.3361 O 0 0 0 0 0 0 -5.0034 5.1923 0.1439 C 0 0 0 0 0 0 -3.9722 6.1076 0.0854 C 0 0 0 0 0 0 -2.6752 5.4697 0.1388 C 0 0 0 0 0 0 -2.7396 4.0875 0.1347 C 0 0 0 0 0 0 -4.4042 3.5558 0.1722 S 0 0 0 0 0 0 -1.6756 3.2394 0.0866 N 0 0 0 0 0 0 -1.5982 1.9314 0.3813 C 0 0 0 0 0 0 -2.5436 1.2288 0.7355 O 0 0 0 0 0 0 -0.2335 1.3295 0.1890 C 0 0 0 0 0 0 0.9432 2.0887 0.3933 C 0 0 0 0 0 0 2.2130 1.5026 0.2195 C 0 0 0 0 0 0 2.3317 0.1408 -0.1528 C 0 0 0 0 0 0 1.1580 -0.6147 -0.3394 C 0 0 0 0 0 0 -0.1119 -0.0306 -0.1667 C 0 0 0 0 0 0 3.5303 -0.5108 -0.3443 O 0 0 0 0 0 0 4.7298 0.2281 -0.1684 C 0 0 0 0 0 0 -1.3551 6.1858 0.1663 C 0 0 0 0 0 0 -0.3487 5.7696 -0.4002 O 0 0 0 0 0 0 -1.2970 7.2561 0.9486 N 0 0 0 0 0 0 -4.2030 7.5959 -0.0345 C 0 0 0 0 0 0 -8.8077 2.4430 -1.0439 H 0 0 0 0 0 0 -8.7804 2.2232 0.7052 H 0 0 0 0 0 0 -10.2183 2.8753 -0.0789 H 0 0 0 0 0 0 -8.9201 4.7195 1.0199 H 0 0 0 0 0 0 -8.9461 4.9394 -0.7267 H 0 0 0 0 0 0 -0.8022 3.6658 -0.1930 H 0 0 0 0 0 0 0.8889 3.1259 0.6914 H 0 0 0 0 0 0 3.0825 2.1205 0.3821 H 0 0 0 0 0 0 1.2340 -1.6560 -0.6163 H 0 0 0 0 0 0 -1.0000 -0.6307 -0.3094 H 0 0 0 0 0 0 4.7890 1.0643 -0.8664 H 0 0 0 0 0 0 4.8220 0.6008 0.8526 H 0 0 0 0 0 0 5.5836 -0.4217 -0.3600 H 0 0 0 0 0 0 -2.1146 7.5371 1.4646 H 0 0 0 0 0 0 -0.4181 7.7401 1.0327 H 0 0 0 0 0 0 -5.0451 7.8193 -0.6899 H 0 0 0 0 0 0 -4.4177 8.0450 0.9353 H 0 0 0 0 0 0 -3.3539 8.1184 -0.4733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00995909 > -2.95776 > 7.31958e-05 > 1 > ZINC00995909-206 $$$$ ZINC00996309 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.5496 -2.4897 3.0057 C 0 0 0 0 0 0 -5.5335 -3.6360 2.9388 C 0 0 0 0 0 0 -4.4478 -3.3770 1.9209 C 0 0 0 0 0 0 -4.4362 -4.0117 0.7013 C 0 0 0 0 0 0 -3.1240 -3.4668 -0.2962 S 0 0 0 0 0 0 -2.5686 -2.3447 0.9248 C 0 0 0 0 0 0 -3.3551 -2.4405 2.0591 C 0 0 0 0 0 0 -3.0818 -1.5906 3.2658 C 0 0 0 0 0 0 -2.6993 -0.4272 3.1967 O 0 0 0 0 0 0 -3.1671 -2.2014 4.4400 N 0 0 0 0 0 0 -1.5293 -1.4834 0.7464 N 0 0 0 0 0 0 -0.6052 -1.4429 -0.2276 C 0 0 0 0 0 0 -0.4061 -2.3361 -1.0487 O 0 0 0 0 0 0 0.3062 -0.2574 -0.1830 C 0 0 0 0 0 0 1.6319 -0.2566 -0.5050 C 0 0 0 0 0 0 2.1147 1.0031 -0.3425 O 0 0 0 0 0 0 1.0670 1.8428 0.0664 N 0 0 0 0 0 0 -0.0268 1.0931 0.1278 C 0 0 0 0 0 0 -1.3111 1.7114 0.4794 C 0 0 0 0 0 0 -2.4826 1.4032 -0.2472 C 0 0 0 0 0 0 -3.7181 1.9775 0.1106 C 0 0 0 0 0 0 -3.7900 2.8719 1.1955 C 0 0 0 0 0 0 -2.6256 3.1936 1.9189 C 0 0 0 0 0 0 -1.3916 2.6160 1.5602 C 0 0 0 0 0 0 2.5988 -1.2990 -0.9559 C 0 0 0 0 0 0 -5.3879 -5.0369 0.1744 C 0 0 0 0 0 0 -7.0261 -2.3348 2.0370 H 0 0 0 0 0 0 -7.3343 -2.7050 3.7311 H 0 0 0 0 0 0 -6.0780 -1.5508 3.2965 H 0 0 0 0 0 0 -6.0706 -4.5550 2.7044 H 0 0 0 0 0 0 -5.1167 -3.8178 3.9270 H 0 0 0 0 0 0 -3.3969 -3.1799 4.4742 H 0 0 0 0 0 0 -2.9446 -1.6720 5.2669 H 0 0 0 0 0 0 -1.4916 -0.7347 1.4272 H 0 0 0 0 0 0 -2.4354 0.7201 -1.0832 H 0 0 0 0 0 0 -4.6098 1.7307 -0.4473 H 0 0 0 0 0 0 -4.7371 3.3119 1.4724 H 0 0 0 0 0 0 -2.6778 3.8799 2.7515 H 0 0 0 0 0 0 -0.4996 2.8610 2.1191 H 0 0 0 0 0 0 2.3150 -1.6856 -1.9346 H 0 0 0 0 0 0 3.6075 -0.8929 -1.0304 H 0 0 0 0 0 0 2.6185 -2.1345 -0.2567 H 0 0 0 0 0 0 -6.4134 -4.6686 0.2058 H 0 0 0 0 0 0 -5.1598 -5.2913 -0.8612 H 0 0 0 0 0 0 -5.3348 -5.9545 0.7603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 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 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00996309 > -11.1911 > 5.07359e-05 > 1 > ZINC00996309-207 $$$$ ZINC00998370 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.4680 -0.1847 -3.0023 C 0 0 0 0 0 0 -2.2612 0.9510 -2.3396 C 0 0 0 0 0 0 -2.9256 0.5236 -1.0535 C 0 0 0 0 0 0 -4.1520 -0.0975 -1.0539 C 0 0 0 0 0 0 -4.7068 -0.4285 0.5572 S 0 0 0 0 0 0 -3.2783 0.2846 1.2711 C 0 0 0 0 0 0 -2.4102 0.7180 0.2836 C 0 0 0 0 0 0 -1.0940 1.3555 0.6318 C 0 0 0 0 0 0 -0.9160 2.0261 1.6460 O 0 0 0 0 0 0 -0.0760 1.0625 -0.1657 N 0 0 0 0 0 0 -3.0847 0.4198 2.6124 N 0 0 0 0 0 0 -3.6636 -0.2163 3.6531 C 0 0 0 0 0 0 -4.5036 -1.0981 3.4863 O 0 0 0 0 0 0 -3.1855 0.2490 4.9692 C 0 0 0 0 0 0 -1.9808 0.8710 5.0655 C 0 0 0 0 0 0 -1.4310 1.3303 6.3321 C 0 0 0 0 0 0 -0.1936 1.9999 6.4188 C 0 0 0 0 0 0 0.2859 2.4222 7.6743 C 0 0 0 0 0 0 -0.4719 2.1756 8.8363 C 0 0 0 0 0 0 -1.7095 1.5083 8.7420 C 0 0 0 0 0 0 -2.1920 1.0848 7.4876 C 0 0 0 0 0 0 -3.4032 0.4405 7.4109 O 0 0 0 0 0 0 -3.9704 0.0111 6.2339 C 0 0 0 0 0 0 -5.0770 -0.5241 6.2659 O 0 0 0 0 0 0 -5.0065 -0.4741 -2.2214 C 0 0 0 0 0 0 -0.6871 -0.5768 -2.3525 H 0 0 0 0 0 0 -2.1207 -1.0182 -3.2626 H 0 0 0 0 0 0 -0.9952 0.1589 -3.9228 H 0 0 0 0 0 0 -3.0133 1.3070 -3.0446 H 0 0 0 0 0 0 -1.6167 1.8154 -2.1808 H 0 0 0 0 0 0 -0.2334 0.4608 -0.9575 H 0 0 0 0 0 0 0.8335 1.4325 0.0563 H 0 0 0 0 0 0 -2.3810 1.1032 2.8560 H 0 0 0 0 0 0 -1.3424 1.0381 4.2110 H 0 0 0 0 0 0 0.3888 2.1923 5.5291 H 0 0 0 0 0 0 1.2341 2.9358 7.7463 H 0 0 0 0 0 0 -0.1061 2.4991 9.8003 H 0 0 0 0 0 0 -2.2924 1.3207 9.6322 H 0 0 0 0 0 0 -4.4857 -1.1661 -2.8822 H 0 0 0 0 0 0 -5.9260 -0.9609 -1.8944 H 0 0 0 0 0 0 -5.2878 0.4061 -2.7993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00998370 > 10.3928 > 5.1954e-05 > 1 > ZINC00998370-208 $$$$ ZINC00998384 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.9324 -0.3770 0.4166 C 0 0 0 0 0 0 -0.6479 0.0817 -0.2853 C 0 0 0 0 0 0 -0.6117 1.4986 -0.3925 O 0 0 0 0 0 0 -0.0702 2.2569 0.5815 C 0 0 0 0 0 0 0.3942 1.7556 1.6100 O 0 0 0 0 0 0 -0.1361 3.7116 0.3242 C 0 0 0 0 0 0 -0.3589 4.3363 -0.9663 C 0 0 0 0 0 0 -0.4298 5.7099 -0.8814 C 0 0 0 0 0 0 -0.1944 6.2596 0.7501 S 0 0 0 0 0 0 0.0196 4.6319 1.3527 C 0 0 0 0 0 0 0.2882 4.3506 2.6608 N 0 0 0 0 0 0 0.4011 5.1612 3.7272 C 0 0 0 0 0 0 0.3191 6.3882 3.6966 O 0 0 0 0 0 0 0.6972 4.4295 5.0112 C 0 0 0 0 0 0 -0.0382 3.2580 5.3162 C 0 0 0 0 0 0 0.1943 2.5465 6.5077 C 0 0 0 0 0 0 1.1640 3.0020 7.4168 C 0 0 0 0 0 0 1.8970 4.1683 7.1340 C 0 0 0 0 0 0 1.6740 4.8894 5.9403 C 0 0 0 0 0 0 2.5085 6.1379 5.6916 C 0 0 0 0 0 0 -0.7080 6.7624 -1.8895 C 0 0 0 0 0 0 -1.3987 6.5441 -2.8772 O 0 0 0 0 0 0 -0.1353 7.9489 -1.7205 N 0 0 0 0 0 0 -0.4941 3.6102 -2.2848 C 0 0 0 0 0 0 -1.9806 -1.4650 0.4615 H 0 0 0 0 0 0 -1.9810 -0.0009 1.4389 H 0 0 0 0 0 0 -2.8170 -0.0252 -0.1147 H 0 0 0 0 0 0 -0.6186 -0.3327 -1.2931 H 0 0 0 0 0 0 0.2344 -0.3004 0.2307 H 0 0 0 0 0 0 0.4377 3.3721 2.8717 H 0 0 0 0 0 0 -0.8016 2.9003 4.6399 H 0 0 0 0 0 0 -0.3759 1.6554 6.7273 H 0 0 0 0 0 0 1.3431 2.4603 8.3343 H 0 0 0 0 0 0 2.6361 4.5084 7.8451 H 0 0 0 0 0 0 1.8863 7.0304 5.7679 H 0 0 0 0 0 0 3.3162 6.2317 6.4175 H 0 0 0 0 0 0 2.9590 6.1153 4.6990 H 0 0 0 0 0 0 0.4360 8.1246 -0.9098 H 0 0 0 0 0 0 -0.3125 8.6606 -2.4104 H 0 0 0 0 0 0 -1.4866 3.1727 -2.3941 H 0 0 0 0 0 0 -0.3344 4.2624 -3.1425 H 0 0 0 0 0 0 0.2419 2.8130 -2.3846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 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 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00998384 > 6.52541 > 7.54474e-05 > 1 > ZINC00998384-209 $$$$ ZINC01002240 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -4.2369 7.4586 0.6283 C 0 0 0 0 0 0 -3.9508 6.0059 0.3264 C 0 0 0 0 0 0 -2.6332 5.4069 0.2329 C 0 0 0 0 0 0 -2.6738 4.0365 0.0136 C 0 0 0 0 0 0 -4.3282 3.4968 -0.1588 S 0 0 0 0 0 0 -4.9608 5.0917 0.1189 C 0 0 0 0 0 0 -6.4363 5.2298 0.0474 C 0 0 0 0 0 0 -6.9701 6.2720 -0.3120 O 0 0 0 0 0 0 -7.1752 4.1989 0.4418 N 0 0 0 0 0 0 -1.6013 3.1985 -0.0815 N 0 0 0 0 0 0 -1.5436 1.8624 -0.2142 C 0 0 0 0 0 0 -2.5112 1.1221 -0.3818 O 0 0 0 0 0 0 -0.1478 1.3049 -0.2349 C 0 0 0 0 0 0 0.8864 1.8829 0.5386 C 0 0 0 0 0 0 2.1864 1.3393 0.5162 C 0 0 0 0 0 0 2.4755 0.1995 -0.2742 C 0 0 0 0 0 0 1.4387 -0.3811 -1.0299 C 0 0 0 0 0 0 0.1387 0.1602 -1.0084 C 0 0 0 0 0 0 3.7154 -0.3953 -0.3557 O 0 0 0 0 0 0 4.7769 0.1608 0.4057 C 0 0 0 0 0 0 -1.3473 6.1248 0.3576 C 0 0 0 0 0 0 -0.2673 5.5764 0.6005 O 0 0 0 0 0 0 -1.4309 7.4472 0.1379 O 0 0 0 0 0 0 -0.2629 8.2480 0.2017 C 0 0 0 0 0 0 -5.2549 7.6214 0.9804 H 0 0 0 0 0 0 -3.5909 7.8434 1.4168 H 0 0 0 0 0 0 -4.0997 8.0797 -0.2571 H 0 0 0 0 0 0 -6.7342 3.3445 0.7421 H 0 0 0 0 0 0 -8.1769 4.2956 0.4064 H 0 0 0 0 0 0 -0.6976 3.6436 0.0055 H 0 0 0 0 0 0 0.6948 2.7422 1.1653 H 0 0 0 0 0 0 2.9447 1.8135 1.1198 H 0 0 0 0 0 0 1.6438 -1.2552 -1.6308 H 0 0 0 0 0 0 -0.6441 -0.3058 -1.5908 H 0 0 0 0 0 0 5.6835 -0.4198 0.2359 H 0 0 0 0 0 0 4.9840 1.1897 0.1088 H 0 0 0 0 0 0 4.5603 0.1284 1.4744 H 0 0 0 0 0 0 -0.5154 9.2892 0.0020 H 0 0 0 0 0 0 0.1941 8.1914 1.1905 H 0 0 0 0 0 0 0.4698 7.9268 -0.5399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 10 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 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01002240 > 0.462688 > 4.16267e-05 > 1 > ZINC01002240-210 $$$$ ZINC01003588 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.8210 1.8569 -0.7311 C 0 0 0 0 0 0 -2.6459 0.9693 -0.3186 C 0 0 0 0 0 0 -1.4443 1.6662 -0.6069 O 0 0 0 0 0 0 -0.2432 1.1023 -0.2288 C 0 0 0 0 0 0 -0.1256 -0.2143 0.2801 C 0 0 0 0 0 0 1.1378 -0.7526 0.5802 C 0 0 0 0 0 0 2.2970 0.0122 0.3693 C 0 0 0 0 0 0 2.2028 1.3349 -0.1166 C 0 0 0 0 0 0 0.9253 1.8849 -0.3984 C 0 0 0 0 0 0 0.8180 3.1448 -0.9357 O 0 0 0 0 0 0 0.4838 4.1738 -0.1081 C 0 0 0 0 0 0 -0.6521 3.9411 0.5943 F 0 0 0 0 0 0 1.4828 4.4535 0.7627 F 0 0 0 0 0 0 3.4826 2.1371 -0.3725 C 0 0 1 0 0 0 3.2334 3.1965 -0.3685 H 0 0 0 0 0 0 4.5770 1.9838 0.6883 C 0 0 0 0 0 0 5.8409 1.6239 0.3729 C 0 0 0 0 0 0 6.8460 1.5046 1.3983 C 0 0 0 0 0 0 6.5197 1.7741 2.6706 C 0 0 0 0 0 0 5.2505 2.1668 3.0300 O 0 0 0 0 0 0 4.2326 2.3051 2.1113 C 0 0 0 0 0 0 3.1161 2.6732 2.4683 O 0 0 0 0 0 0 7.4754 1.6875 3.8406 C 0 0 0 0 0 0 6.2241 1.3644 -0.9217 O 0 0 0 0 0 0 5.3361 1.5114 -1.9579 C 0 0 0 0 0 0 4.0466 1.8647 -1.7589 C 0 0 0 0 0 0 3.1515 2.0257 -2.8625 C 0 0 0 0 0 0 2.4864 2.1465 -3.8035 N 0 0 0 0 0 0 5.9253 1.2537 -3.1810 N 0 0 0 0 0 0 -4.7729 1.3665 -0.5283 H 0 0 0 0 0 0 -3.8044 2.8002 -0.1846 H 0 0 0 0 0 0 -3.7798 2.0867 -1.7960 H 0 0 0 0 0 0 -2.6832 0.0298 -0.8718 H 0 0 0 0 0 0 -2.7123 0.7454 0.7474 H 0 0 0 0 0 0 -0.9905 -0.8408 0.4307 H 0 0 0 0 0 0 1.2174 -1.7620 0.9575 H 0 0 0 0 0 0 3.2607 -0.4276 0.5810 H 0 0 0 0 0 0 0.3177 5.0631 -0.7140 H 0 0 0 0 0 0 7.8501 1.1992 1.1410 H 0 0 0 0 0 0 8.3004 2.3884 3.7109 H 0 0 0 0 0 0 6.9672 1.9280 4.7752 H 0 0 0 0 0 0 7.8855 0.6808 3.9247 H 0 0 0 0 0 0 5.4241 1.3046 -4.0597 H 0 0 0 0 0 0 6.8987 0.9895 -3.2499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 14 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 38 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 3 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC01003588 > 14_R_16_26_8_15 > 35.5434 > 0.000100736 > 1 > 14_R_16_26_8_15 > 14_R_16_26_8_15 > ZINC01003588-211 $$$$ ZINC01009042 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.2019 8.0701 4.7925 C 0 0 0 0 0 0 -1.3690 7.8266 5.7549 C 0 0 0 0 0 0 -2.1717 6.6196 5.3990 C 0 0 0 0 0 0 -2.1201 5.3765 5.9756 C 0 0 0 0 0 0 -3.0186 4.4432 5.3788 C 0 0 0 0 0 0 -3.7477 4.9822 4.3503 C 0 0 0 0 0 0 -3.3362 6.6623 4.0992 S 0 0 0 0 0 0 -4.7259 4.3197 3.5249 C 0 0 0 0 0 0 -5.3567 4.9136 2.5746 N 0 0 0 0 0 0 -6.1878 4.0293 1.8883 N 0 0 2 0 0 0 -5.8272 3.6581 0.2457 S 0 0 0 0 0 0 -5.7841 4.9312 -0.4875 O 0 0 0 0 0 0 -6.7562 2.5923 -0.1567 O 0 0 0 0 0 0 -4.1668 2.9838 0.3298 C 0 0 0 0 0 0 -3.9751 1.5892 0.3231 C 0 0 0 0 0 0 -2.6706 1.0628 0.4090 C 0 0 0 0 0 0 -1.5568 1.9252 0.5171 C 0 0 0 0 0 0 -1.7606 3.3276 0.5044 C 0 0 0 0 0 0 -3.0637 3.8544 0.4090 C 0 0 0 0 0 0 -0.2693 1.3295 0.5889 N 0 0 0 0 0 0 0.8533 1.8286 1.1335 C 0 0 0 0 0 0 0.9298 2.9124 1.7051 O 0 0 0 0 0 0 2.0897 0.9454 1.0395 C 0 0 0 0 0 0 0.3655 8.9547 5.0818 H 0 0 0 0 0 0 0.4831 7.2216 4.7834 H 0 0 0 0 0 0 -0.5574 8.2214 3.7728 H 0 0 0 0 0 0 -2.0190 8.7025 5.7642 H 0 0 0 0 0 0 -0.9859 7.7260 6.7710 H 0 0 0 0 0 0 -1.4696 5.1048 6.7943 H 0 0 0 0 0 0 -3.0908 3.4203 5.7180 H 0 0 0 0 0 0 -4.8971 3.2635 3.7439 H 0 0 0 0 0 0 -7.1533 4.3521 1.9324 H 0 0 0 0 0 0 -4.8303 0.9327 0.2535 H 0 0 0 0 0 0 -2.5378 -0.0093 0.4039 H 0 0 0 0 0 0 -0.9304 4.0167 0.5630 H 0 0 0 0 0 0 -3.2283 4.9227 0.4097 H 0 0 0 0 0 0 -0.1987 0.3893 0.2348 H 0 0 0 0 0 0 2.3204 0.7161 -0.0008 H 0 0 0 0 0 0 2.9516 1.4540 1.4728 H 0 0 0 0 0 0 1.9378 0.0133 1.5833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 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 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01009042 > -0.0114005 > 0.000125085 > 1 > 10_R_11_9_32 > 10_R_11_9_32 > ZINC01009042-212 $$$$ ZINC01018145 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.8681 0.0671 -0.3199 C 0 0 0 0 0 0 -0.5896 1.5702 -0.2242 C 0 0 0 0 0 0 -1.2736 2.0929 0.9099 O 0 0 0 0 0 0 -1.1490 3.4393 1.1807 C 0 0 0 0 0 0 -1.7970 3.9740 2.2873 C 0 0 0 0 0 0 -1.6414 5.3496 2.5199 C 0 0 0 0 0 0 -0.8874 6.0948 1.6887 N 0 0 0 0 0 0 -0.3006 5.4971 0.6566 C 0 0 0 0 0 0 -0.4069 4.2053 0.3680 N 0 0 0 0 0 0 0.5297 6.3363 -0.2418 C 0 0 0 0 0 0 0.8214 7.6837 0.0856 C 0 0 0 0 0 0 1.6097 8.4803 -0.7688 C 0 0 0 0 0 0 2.1186 7.9406 -1.9644 C 0 0 0 0 0 0 1.8400 6.6038 -2.3039 C 0 0 0 0 0 0 1.0521 5.8082 -1.4483 C 0 0 0 0 0 0 -2.2761 5.9503 3.6535 N 0 0 0 0 0 0 -2.5867 7.2945 3.9233 C 0 0 0 0 0 0 -3.1960 7.3192 5.1516 C 0 0 0 0 0 0 -3.1922 5.9634 5.5768 C 0 0 0 0 0 0 -2.6610 5.1493 4.6865 N 0 0 0 0 0 0 -3.8712 5.3518 7.0884 S 0 0 0 0 0 0 -3.5051 3.5772 7.0976 C 0 0 0 0 0 0 -3.7132 8.5113 5.9073 C 0 0 0 0 0 0 -3.6040 8.6253 7.1216 O 0 0 0 0 0 0 -4.3314 9.4438 5.1886 N 0 0 0 0 0 0 -2.2919 8.3228 3.0241 N 0 0 0 0 0 0 -1.9354 -0.1264 -0.4286 H 0 0 0 0 0 0 -0.3589 -0.3695 -1.1792 H 0 0 0 0 0 0 -0.5220 -0.4519 0.5741 H 0 0 0 0 0 0 0.4842 1.7413 -0.1307 H 0 0 0 0 0 0 -0.9302 2.0672 -1.1341 H 0 0 0 0 0 0 -2.3903 3.3497 2.9381 H 0 0 0 0 0 0 0.4456 8.1136 1.0020 H 0 0 0 0 0 0 1.8256 9.5057 -0.5048 H 0 0 0 0 0 0 2.7238 8.5506 -2.6198 H 0 0 0 0 0 0 2.2306 6.1863 -3.2208 H 0 0 0 0 0 0 0.8476 4.7839 -1.7247 H 0 0 0 0 0 0 -3.9718 3.0903 6.2413 H 0 0 0 0 0 0 -2.4286 3.4144 7.0441 H 0 0 0 0 0 0 -3.8831 3.1174 8.0102 H 0 0 0 0 0 0 -4.4227 9.3274 4.1910 H 0 0 0 0 0 0 -4.7152 10.2380 5.6750 H 0 0 0 0 0 0 -1.6904 8.0376 2.2536 H 0 0 0 0 0 0 -2.1408 9.2721 3.3331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01018145 > -70.3989 > 0.000131523 > 1 > ZINC01018145-213 $$$$ ZINC01019851 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.4877 8.6491 -5.5857 C 0 0 0 0 0 0 -4.6635 8.1632 -4.3889 C 0 0 0 0 0 0 -3.0915 7.4287 -4.9184 S 0 0 0 0 0 0 -2.3704 6.9637 -3.3199 C 0 0 0 0 0 0 -1.1264 6.3628 -3.5091 N 0 0 0 0 0 0 -0.7650 6.2630 -4.4431 H 0 0 0 0 0 0 -0.3414 5.9107 -2.5105 C 0 0 0 0 0 0 0.7637 5.4369 -2.7664 O 0 0 0 0 0 0 -0.9113 6.0587 -1.1637 C 0 0 0 0 0 0 -2.1123 6.6751 -1.0382 C 0 0 0 0 0 0 -2.8548 7.1283 -2.1278 N 0 0 0 0 0 0 -2.7022 6.9326 0.1859 N 0 0 0 0 0 0 -1.9846 6.7336 1.3584 C 0 0 0 0 0 0 -0.7746 6.1175 1.3502 C 0 0 0 0 0 0 -0.1386 5.5665 0.0642 C 0 0 1 0 0 0 0.8666 5.9857 -0.0083 H 0 0 0 0 0 0 -0.0442 4.0427 0.0913 C 0 0 0 0 0 0 1.2155 3.4081 0.0661 C 0 0 0 0 0 0 1.3043 2.0029 0.0915 C 0 0 0 0 0 0 0.1315 1.2241 0.1419 C 0 0 0 0 0 0 -1.1277 1.8514 0.1671 C 0 0 0 0 0 0 -1.2163 3.2563 0.1420 C 0 0 0 0 0 0 0.2062 -0.1369 0.1669 O 0 0 0 0 0 0 0.0068 5.9949 2.6076 C 0 0 0 0 0 0 1.1889 5.6556 2.6475 O 0 0 0 0 0 0 -0.7001 6.3279 3.9218 C 0 0 0 0 0 0 -1.6455 7.5258 3.7482 C 0 0 0 0 0 0 -2.6504 7.2950 2.6085 C 0 0 0 0 0 0 -6.4298 9.0883 -5.2571 H 0 0 0 0 0 0 -4.9474 9.4069 -6.1539 H 0 0 0 0 0 0 -5.7220 7.8264 -6.2619 H 0 0 0 0 0 0 -5.2262 7.4215 -3.8207 H 0 0 0 0 0 0 -4.4556 8.9936 -3.7130 H 0 0 0 0 0 0 -3.5908 7.4121 0.2046 H 0 0 0 0 0 0 2.1191 3.9994 0.0288 H 0 0 0 0 0 0 2.2784 1.5379 0.0720 H 0 0 0 0 0 0 -2.0263 1.2535 0.2053 H 0 0 0 0 0 0 -2.1874 3.7292 0.1608 H 0 0 0 0 0 0 1.0935 -0.4590 0.1447 H 0 0 0 0 0 0 0.0471 6.5382 4.6873 H 0 0 0 0 0 0 -1.2541 5.4470 4.2458 H 0 0 0 0 0 0 -1.0550 8.4190 3.5366 H 0 0 0 0 0 0 -2.1751 7.7239 4.6804 H 0 0 0 0 0 0 -3.1802 8.2213 2.3805 H 0 0 0 0 0 0 -3.4020 6.5745 2.9352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 28 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 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01019851 > 15_R_9_14_17_16 > -5.04509 > 6.96909e-05 > 1 > 15_R_9_14_17_16 > 15_R_9_14_17_16 > ZINC01019851-214 $$$$ ZINC01019851 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.6001 8.6349 -5.3013 C 0 0 0 0 0 0 -4.6483 8.1093 -4.2228 C 0 0 0 0 0 0 -3.1203 7.4578 -4.9594 S 0 0 0 0 0 0 -2.1221 6.8647 -3.5470 C 0 0 0 0 0 0 -0.9601 6.3075 -3.6750 N 0 0 0 0 0 0 -3.6329 7.5214 -2.2663 H 0 0 0 0 0 0 -0.2579 5.8744 -2.5446 C 0 0 0 0 0 0 0.8605 5.3744 -2.6591 O 0 0 0 0 0 0 -0.9008 6.0500 -1.2250 C 0 0 0 0 0 0 -2.1097 6.6708 -1.1500 C 0 0 0 0 0 0 -2.7343 7.0763 -2.3197 N 0 0 0 0 0 0 -2.6950 6.9021 0.0934 N 0 0 0 0 0 0 -1.9920 6.7255 1.2765 C 0 0 0 0 0 0 -0.7841 6.1178 1.2923 C 0 0 0 0 0 0 -0.1486 5.5561 0.0210 C 0 0 1 0 0 0 0.8611 5.9669 -0.0370 H 0 0 0 0 0 0 -0.0635 4.0313 0.0692 C 0 0 0 0 0 0 1.1894 3.3934 0.1873 C 0 0 0 0 0 0 1.2707 1.9885 0.2373 C 0 0 0 0 0 0 0.0968 1.2125 0.1702 C 0 0 0 0 0 0 -1.1557 1.8428 0.0538 C 0 0 0 0 0 0 -1.2366 3.2475 0.0040 C 0 0 0 0 0 0 0.1637 -0.1481 0.2190 O 0 0 0 0 0 0 -0.0131 6.0153 2.5581 C 0 0 0 0 0 0 1.1700 5.6825 2.6139 O 0 0 0 0 0 0 -0.7347 6.3630 3.8605 C 0 0 0 0 0 0 -1.6877 7.5508 3.6595 C 0 0 0 0 0 0 -2.6777 7.2971 2.5113 C 0 0 0 0 0 0 -6.5173 9.0254 -4.8599 H 0 0 0 0 0 0 -5.1378 9.4388 -5.8753 H 0 0 0 0 0 0 -5.8769 7.8443 -5.9997 H 0 0 0 0 0 0 -5.1409 7.3170 -3.6579 H 0 0 0 0 0 0 -4.3997 8.9161 -3.5327 H 0 0 0 0 0 0 -3.5957 7.3518 0.1571 H 0 0 0 0 0 0 2.0937 3.9821 0.2463 H 0 0 0 0 0 0 2.2396 1.5210 0.3293 H 0 0 0 0 0 0 -2.0549 1.2470 0.0010 H 0 0 0 0 0 0 -2.2026 3.7217 -0.0868 H 0 0 0 0 0 0 1.0483 -0.4741 0.2721 H 0 0 0 0 0 0 0.0038 6.5909 4.6294 H 0 0 0 0 0 0 -1.2846 5.4827 4.1931 H 0 0 0 0 0 0 -1.1014 8.4457 3.4434 H 0 0 0 0 0 0 -2.2293 7.7570 4.5832 H 0 0 0 0 0 0 -3.2123 8.2164 2.2675 H 0 0 0 0 0 0 -3.4260 6.5739 2.8400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 28 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 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01019851 > 15_R_9_14_17_16 > 24.9347 > 6.75906e-05 > 1 > 15_R_9_14_17_16 > 15_R_9_14_17_16 > ZINC01019851-215 $$$$ ZINC01019851 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.5368 8.6641 -5.2764 C 0 0 0 0 0 0 -4.6217 8.1454 -4.1613 C 0 0 0 0 0 0 -3.2018 7.2360 -4.8371 S 0 0 0 0 0 0 -2.2994 6.7659 -3.3699 C 0 0 0 0 0 0 -1.1641 6.1213 -3.5890 N 0 0 0 0 0 0 0.8944 4.4867 -1.9967 H 0 0 0 0 0 0 -0.4600 5.7440 -2.5165 C 0 0 0 0 0 0 0.6972 5.0577 -2.7246 O 0 0 0 0 0 0 -0.9050 6.0289 -1.2158 C 0 0 0 0 0 0 -2.1259 6.7172 -1.1248 C 0 0 0 0 0 0 -2.8321 7.0854 -2.1949 N 0 0 0 0 0 0 -2.6366 7.0433 0.0743 N 0 0 0 0 0 0 -1.9761 6.8440 1.2794 C 0 0 0 0 0 0 -0.7841 6.2015 1.3214 C 0 0 0 0 0 0 -0.1370 5.6369 0.0520 C 0 0 1 0 0 0 0.8419 6.1131 -0.0291 H 0 0 0 0 0 0 0.0614 4.1254 0.1047 C 0 0 0 0 0 0 1.3591 3.5816 0.2102 C 0 0 0 0 0 0 1.5420 2.1858 0.2327 C 0 0 0 0 0 0 0.4312 1.3261 0.1494 C 0 0 0 0 0 0 -0.8672 1.8630 0.0480 C 0 0 0 0 0 0 -1.0508 3.2592 0.0274 C 0 0 0 0 0 0 0.6233 -0.0229 0.1682 O 0 0 0 0 0 0 -0.0447 6.0766 2.6068 C 0 0 0 0 0 0 1.1263 5.7078 2.6860 O 0 0 0 0 0 0 -0.7842 6.4504 3.8920 C 0 0 0 0 0 0 -1.6984 7.6647 3.6662 C 0 0 0 0 0 0 -2.6715 7.4387 2.4978 C 0 0 0 0 0 0 -6.3859 9.2086 -4.8631 H 0 0 0 0 0 0 -4.9992 9.3395 -5.9425 H 0 0 0 0 0 0 -5.9275 7.8424 -5.8774 H 0 0 0 0 0 0 -5.1796 7.4864 -3.4953 H 0 0 0 0 0 0 -4.2543 8.9777 -3.5601 H 0 0 0 0 0 0 -3.5111 7.5455 0.0489 H 0 0 0 0 0 0 2.2208 4.2295 0.2925 H 0 0 0 0 0 0 2.5368 1.7728 0.3201 H 0 0 0 0 0 0 -1.7290 1.2151 -0.0151 H 0 0 0 0 0 0 -2.0491 3.6649 -0.0522 H 0 0 0 0 0 0 -0.1748 -0.5245 0.1125 H 0 0 0 0 0 0 -0.0565 6.6607 4.6762 H 0 0 0 0 0 0 -1.3669 5.5884 4.2165 H 0 0 0 0 0 0 -1.0826 8.5421 3.4608 H 0 0 0 0 0 0 -2.2539 7.8899 4.5771 H 0 0 0 0 0 0 -3.1730 8.3729 2.2397 H 0 0 0 0 0 0 -3.4496 6.7406 2.8112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 28 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 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01019851 > 15_S_14_9_17_16 > -97.9638 > 7.83446e-05 > 1 > 15_S_14_9_17_16 > 15_S_14_9_17_16 > ZINC01019851-216 $$$$ ZINC01026230 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.7882 -5.0064 3.9320 C 0 0 0 0 0 0 -0.4751 -4.5966 3.2530 C 0 0 0 0 0 0 -0.3572 -3.0785 3.0563 C 0 0 0 0 0 0 0.8876 -2.7096 2.2972 C 0 0 0 0 0 0 1.0774 -2.5615 0.8855 C 0 0 0 0 0 0 2.3938 -2.2464 0.8068 C 0 0 0 0 0 0 2.9502 -2.2174 2.0530 N 0 0 0 0 0 0 3.9132 -2.0130 2.2791 H 0 0 0 0 0 0 2.0177 -2.5167 2.9836 N 0 0 0 0 0 0 3.0345 -2.0080 -0.3635 O 0 0 0 0 0 0 2.2789 -1.9052 -1.5132 C 0 0 0 0 0 0 0.9476 -2.1870 -1.5382 C 0 0 0 0 0 0 0.1809 -2.7117 -0.3182 C 0 0 2 0 0 0 0.1017 -3.7650 -0.5568 H 0 0 0 0 0 0 -1.2140 -2.0900 -0.1134 C 0 0 0 0 0 0 -2.3868 -2.8904 0.0612 C 0 0 0 0 0 0 -2.3607 -4.3105 0.0998 C 0 0 0 0 0 0 -3.5395 -5.0590 0.2781 C 0 0 0 0 0 0 -4.7752 -4.4086 0.4236 C 0 0 0 0 0 0 -4.8264 -3.0054 0.3982 C 0 0 0 0 0 0 -3.6468 -2.2521 0.2250 C 0 0 0 0 0 0 -3.7408 -0.8509 0.2250 C 0 0 0 0 0 0 -2.5891 -0.0663 0.0783 C 0 0 0 0 0 0 -1.3210 -0.6709 -0.0840 C 0 0 0 0 0 0 -0.1637 0.0689 -0.2222 O 0 0 0 0 0 0 -0.2204 1.4762 -0.0433 C 0 0 0 0 0 0 0.1842 -2.0310 -2.7359 C 0 0 0 0 0 0 -0.3868 -1.9129 -3.7382 N 0 0 0 0 0 0 3.0341 -1.4729 -2.5905 N 0 0 0 0 0 0 -1.8420 -6.0884 4.0547 H 0 0 0 0 0 0 -1.8789 -4.5546 4.9202 H 0 0 0 0 0 0 -2.6506 -4.6960 3.3404 H 0 0 0 0 0 0 -0.4044 -5.0929 2.2850 H 0 0 0 0 0 0 0.3726 -4.9508 3.8412 H 0 0 0 0 0 0 -0.3526 -2.5872 4.0299 H 0 0 0 0 0 0 -1.2385 -2.6957 2.5460 H 0 0 0 0 0 0 -1.4533 -4.8822 0.0154 H 0 0 0 0 0 0 -3.4930 -6.1381 0.3062 H 0 0 0 0 0 0 -5.6800 -4.9832 0.5593 H 0 0 0 0 0 0 -5.7786 -2.5090 0.5173 H 0 0 0 0 0 0 -4.6989 -0.3674 0.3471 H 0 0 0 0 0 0 -2.7109 1.0054 0.0917 H 0 0 0 0 0 0 0.7877 1.8850 -0.1090 H 0 0 0 0 0 0 -0.8195 1.9525 -0.8202 H 0 0 0 0 0 0 -0.6186 1.7393 0.9377 H 0 0 0 0 0 0 4.0077 -1.2262 -2.4788 H 0 0 0 0 0 0 2.6329 -1.2643 -3.4962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 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 12 27 1 0 0 0 13 14 1 0 0 0 13 15 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 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 3 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01026230 > 13_S_5_12_15_14 > 51.9234 > 0.000112691 > 1 > 13_S_5_12_15_14 > 13_S_5_12_15_14 > ZINC01026230-217 $$$$ ZINC01026230 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.8780 -4.9306 3.9740 C 0 0 0 0 0 0 -0.5618 -4.6058 3.2573 C 0 0 0 0 0 0 -0.3512 -3.0979 3.0633 C 0 0 0 0 0 0 0.8647 -2.7812 2.2541 C 0 0 0 0 0 0 1.0641 -2.6338 0.9071 C 0 0 0 0 0 0 2.4440 -2.3525 0.7968 C 0 0 0 0 0 0 3.0854 -2.3305 1.9504 N 0 0 0 0 0 0 2.2912 -2.6471 3.8299 H 0 0 0 0 0 0 2.1035 -2.5966 2.8377 N 0 0 0 0 0 0 3.1090 -2.1152 -0.3765 O 0 0 0 0 0 0 2.3215 -1.9387 -1.4975 C 0 0 0 0 0 0 0.9772 -2.1701 -1.5119 C 0 0 0 0 0 0 0.1893 -2.7284 -0.3156 C 0 0 2 0 0 0 0.1035 -3.7707 -0.5971 H 0 0 0 0 0 0 -1.2052 -2.1079 -0.0997 C 0 0 0 0 0 0 -2.3779 -2.9100 0.0660 C 0 0 0 0 0 0 -2.3525 -4.3304 0.0786 C 0 0 0 0 0 0 -3.5308 -5.0814 0.2496 C 0 0 0 0 0 0 -4.7653 -4.4329 0.4127 C 0 0 0 0 0 0 -4.8159 -3.0294 0.4119 C 0 0 0 0 0 0 -3.6367 -2.2738 0.2462 C 0 0 0 0 0 0 -3.7295 -0.8727 0.2701 C 0 0 0 0 0 0 -2.5778 -0.0866 0.1326 C 0 0 0 0 0 0 -1.3108 -0.6895 -0.0449 C 0 0 0 0 0 0 -0.1517 0.0499 -0.1680 O 0 0 0 0 0 0 -0.2197 1.4646 -0.0704 C 0 0 0 0 0 0 0.2104 -1.9265 -2.6930 C 0 0 0 0 0 0 -0.3676 -1.7369 -3.6804 N 0 0 0 0 0 0 3.0668 -1.4869 -2.5753 N 0 0 0 0 0 0 -2.0007 -6.0073 4.0939 H 0 0 0 0 0 0 -1.9122 -4.4793 4.9660 H 0 0 0 0 0 0 -2.7345 -4.5620 3.4074 H 0 0 0 0 0 0 -0.5587 -5.0993 2.2851 H 0 0 0 0 0 0 0.2763 -5.0262 3.8146 H 0 0 0 0 0 0 -0.2790 -2.6115 4.0365 H 0 0 0 0 0 0 -1.2285 -2.6601 2.5890 H 0 0 0 0 0 0 -1.4453 -4.8999 -0.0228 H 0 0 0 0 0 0 -3.4851 -6.1609 0.2567 H 0 0 0 0 0 0 -5.6701 -5.0093 0.5415 H 0 0 0 0 0 0 -5.7674 -2.5346 0.5430 H 0 0 0 0 0 0 -4.6867 -0.3906 0.4041 H 0 0 0 0 0 0 -2.6984 0.9848 0.1672 H 0 0 0 0 0 0 0.7846 1.8772 -0.1648 H 0 0 0 0 0 0 -0.8268 1.8907 -0.8701 H 0 0 0 0 0 0 -0.6151 1.7799 0.8961 H 0 0 0 0 0 0 4.0480 -1.2699 -2.4623 H 0 0 0 0 0 0 2.6554 -1.2060 -3.4561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 8 9 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 12 27 1 0 0 0 13 14 1 0 0 0 13 15 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 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 3 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01026230 > 13_S_5_12_15_14 > 58.5892 > 0.000102006 > 1 > 13_S_5_12_15_14 > 13_S_5_12_15_14 > ZINC01026230-218 $$$$ ZINC01026325 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 3.6871 -0.0395 -0.2659 C 0 0 0 0 0 0 2.2689 0.4907 -0.2222 C 0 0 0 0 0 0 1.2312 -0.3116 0.2997 C 0 0 0 0 0 0 -0.0891 0.1795 0.3386 C 0 0 0 0 0 0 -0.3660 1.4705 -0.1488 C 0 0 0 0 0 0 0.6635 2.2772 -0.6714 C 0 0 0 0 0 0 1.9832 1.7846 -0.7092 C 0 0 0 0 0 0 -2.0377 2.1042 -0.0516 S 0 0 0 0 0 0 -2.1330 3.3847 -0.7688 O 0 0 0 0 0 0 -2.9915 1.0121 -0.2891 O 0 0 0 0 0 0 -2.1957 2.4818 1.6147 N 0 0 0 0 0 0 -1.2871 3.2014 2.4068 C 0 0 0 0 0 0 -0.6104 4.3542 1.9046 C 0 0 0 0 0 0 0.2728 4.9116 2.7969 C 0 0 0 0 0 0 0.2577 4.0185 4.3023 S 0 0 0 0 0 0 -0.9453 2.8984 3.7033 C 0 0 0 0 0 0 -1.3811 1.7955 4.5936 C 0 0 0 0 0 0 -1.9749 0.8223 4.1423 O 0 0 0 0 0 0 -1.1571 1.9019 5.9003 N 0 0 0 0 0 0 1.1698 6.1085 2.6039 C 0 0 0 0 0 0 1.0030 6.7197 1.1975 C 0 0 0 0 0 0 0.8307 7.1986 3.6369 C 0 0 0 0 0 0 2.6442 5.6953 2.7657 C 0 0 0 0 0 0 3.8654 -0.5593 -1.2077 H 0 0 0 0 0 0 4.4104 0.7718 -0.1790 H 0 0 0 0 0 0 3.8677 -0.7385 0.5514 H 0 0 0 0 0 0 1.4411 -1.3039 0.6730 H 0 0 0 0 0 0 -0.8918 -0.4210 0.7426 H 0 0 0 0 0 0 0.4345 3.2677 -1.0367 H 0 0 0 0 0 0 2.7719 2.4033 -1.1129 H 0 0 0 0 0 0 -2.6475 1.7297 2.1198 H 0 0 0 0 0 0 -0.7908 4.7276 0.9075 H 0 0 0 0 0 0 -0.6914 2.7118 6.2757 H 0 0 0 0 0 0 -1.4788 1.1544 6.4947 H 0 0 0 0 0 0 -0.0206 7.0552 1.0248 H 0 0 0 0 0 0 1.6520 7.5851 1.0580 H 0 0 0 0 0 0 1.2524 6.0014 0.4153 H 0 0 0 0 0 0 0.9845 6.8513 4.6587 H 0 0 0 0 0 0 1.4517 8.0849 3.5016 H 0 0 0 0 0 0 -0.2106 7.5123 3.5516 H 0 0 0 0 0 0 2.9169 4.9186 2.0501 H 0 0 0 0 0 0 3.3161 6.5392 2.6058 H 0 0 0 0 0 0 2.8491 5.3060 3.7633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC01026325 > -32.6991 > 7.15568e-05 > 1 > ZINC01026325-219 $$$$ ZINC01048187 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.8494 3.0716 1.0142 C 0 0 0 0 0 0 0.5432 3.4371 0.4362 C 0 0 0 0 0 0 1.2406 4.4281 1.4173 C 0 0 2 0 0 0 0.5613 5.1624 1.8524 H 0 0 0 0 0 0 2.5078 5.0781 0.8218 C 0 0 0 0 0 0 3.5007 3.9058 0.7770 C 0 0 0 0 0 0 2.6773 2.7405 1.3740 C 0 0 1 0 0 0 3.3063 1.9466 1.7785 H 0 0 0 0 0 0 1.8794 3.4903 2.4334 C 0 0 0 0 0 0 1.5755 2.2256 0.3914 C 0 0 1 0 0 0 0.9725 0.8795 0.8762 C 0 0 0 0 0 0 2.0594 2.0576 -0.9919 N 0 0 0 0 0 0 3.0778 1.3099 -1.4979 C 0 0 0 0 0 0 4.1466 0.3135 -0.7063 S 0 0 0 0 0 0 3.1743 1.4576 -2.8402 N 0 0 0 0 0 0 2.3547 2.2129 -3.6286 N 0 0 0 0 0 0 2.4865 2.1740 -4.9126 C 0 0 0 0 0 0 3.3568 1.2587 -5.6880 C 0 0 0 0 0 0 3.4234 -0.1199 -5.3717 C 0 0 0 0 0 0 4.2427 -0.9930 -6.1121 C 0 0 0 0 0 0 4.9960 -0.4979 -7.1921 C 0 0 0 0 0 0 4.9213 0.8656 -7.5325 C 0 0 0 0 0 0 4.1029 1.7450 -6.7926 C 0 0 0 0 0 0 4.0516 3.0638 -7.1560 O 0 0 0 0 0 0 5.7948 -1.3298 -7.9192 O 0 0 0 0 0 0 0.2402 4.0970 -0.9387 C 0 0 0 0 0 0 -1.4951 3.9492 1.0585 H 0 0 0 0 0 0 -1.3604 2.3361 0.3926 H 0 0 0 0 0 0 -0.8107 2.6757 2.0273 H 0 0 0 0 0 0 2.8813 5.8543 1.4913 H 0 0 0 0 0 0 2.3598 5.5524 -0.1463 H 0 0 0 0 0 0 4.3660 4.1186 1.4058 H 0 0 0 0 0 0 3.8813 3.7170 -0.2256 H 0 0 0 0 0 0 1.1763 2.8642 2.9803 H 0 0 0 0 0 0 2.5088 4.0044 3.1624 H 0 0 0 0 0 0 0.5738 0.9355 1.8873 H 0 0 0 0 0 0 0.1731 0.5403 0.2179 H 0 0 0 0 0 0 1.7157 0.0852 0.9056 H 0 0 0 0 0 0 1.5662 2.6027 -1.6839 H 0 0 0 0 0 0 3.9173 0.9617 -3.3137 H 0 0 0 0 0 0 1.9075 2.8918 -5.4949 H 0 0 0 0 0 0 2.8322 -0.5234 -4.5617 H 0 0 0 0 0 0 4.2783 -2.0395 -5.8453 H 0 0 0 0 0 0 5.5002 1.2261 -8.3701 H 0 0 0 0 0 0 4.6138 3.2833 -7.8839 H 0 0 0 0 0 0 5.8057 -2.2249 -7.6150 H 0 0 0 0 0 0 1.1304 4.3981 -1.4895 H 0 0 0 0 0 0 -0.3174 3.4185 -1.5855 H 0 0 0 0 0 0 -0.3675 4.9938 -0.8148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 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 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC01048187 > 3_R_2_9_5_4 > 7_S_10_9_6_8 > 10_S_12_2_7_11 > 51.4393 > 8.76572e-05 > 1 > 3_R_2_9_5_4 > 7_S_10_9_6_8 > 10_S_12_2_7_11 > 3_R_2_9_5_4 > 7_S_10_9_6_8 > 10_S_12_2_7_11 > ZINC01048187-220 $$$$ ZINC01049914 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.5777 -0.6153 -0.5784 C 0 0 0 0 0 0 1.7119 0.5605 0.2048 O 0 0 0 0 0 0 0.7077 1.5052 0.1556 C 0 0 0 0 0 0 -0.4666 1.3605 -0.6238 C 0 0 0 0 0 0 -1.4543 2.3627 -0.6257 C 0 0 0 0 0 0 -1.2910 3.5246 0.1611 C 0 0 0 0 0 0 -0.1128 3.6782 0.9209 C 0 0 0 0 0 0 0.8880 2.6752 0.9289 C 0 0 0 0 0 0 2.0535 2.7683 1.6610 O 0 0 0 0 0 0 2.3046 3.9626 2.3866 C 0 0 0 0 0 0 -2.3273 4.6127 0.1705 C 0 0 0 0 0 0 -1.9693 5.7851 0.2651 O 0 0 0 0 0 0 -3.5930 4.1439 0.1382 N 0 0 0 0 0 0 -4.8017 4.7725 0.1149 C 0 0 0 0 0 0 -5.1151 6.4208 0.1050 S 0 0 0 0 0 0 -5.7520 3.7968 0.1323 N 0 0 0 0 0 0 -7.1756 3.8926 0.1323 C 0 0 0 0 0 0 -7.8505 4.6712 -0.8382 C 0 0 0 0 0 0 -9.2553 4.7213 -0.8702 C 0 0 0 0 0 0 -10.0054 3.9698 0.0499 C 0 0 0 0 0 0 -9.3479 3.1652 0.9989 C 0 0 0 0 0 0 -7.9342 3.1144 1.0556 C 0 0 0 0 0 0 -7.2737 2.2081 2.0637 C 0 0 0 0 0 0 -6.2382 1.5956 1.8118 O 0 0 0 0 0 0 -7.8369 2.1539 3.2646 N 0 0 0 0 0 0 2.4538 -1.2464 -0.4298 H 0 0 0 0 0 0 0.7015 -1.1938 -0.2828 H 0 0 0 0 0 0 1.5175 -0.3813 -1.6421 H 0 0 0 0 0 0 -0.6298 0.4878 -1.2369 H 0 0 0 0 0 0 -2.3266 2.2320 -1.2499 H 0 0 0 0 0 0 0.0000 4.5837 1.4988 H 0 0 0 0 0 0 2.3329 4.8319 1.7281 H 0 0 0 0 0 0 1.5572 4.1208 3.1650 H 0 0 0 0 0 0 3.2763 3.8880 2.8744 H 0 0 0 0 0 0 -3.6168 3.1404 0.1336 H 0 0 0 0 0 0 -5.4411 2.8689 0.3906 H 0 0 0 0 0 0 -7.2931 5.2410 -1.5680 H 0 0 0 0 0 0 -9.7548 5.3316 -1.6089 H 0 0 0 0 0 0 -11.0853 3.9999 0.0169 H 0 0 0 0 0 0 -9.9441 2.5686 1.6736 H 0 0 0 0 0 0 -8.6410 2.7261 3.4638 H 0 0 0 0 0 0 -7.4042 1.5816 3.9713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01049914 > 6.45991 > 5.71344e-05 > 1 > ZINC01049914-221 $$$$ ZINC01052411 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -8.8142 4.8571 8.1531 C 0 0 0 0 0 0 -7.5111 4.6531 8.6470 C 0 0 0 0 0 0 -6.3965 4.9237 7.8292 C 0 0 0 0 0 0 -6.5821 5.4002 6.5140 C 0 0 0 0 0 0 -7.8889 5.6020 6.0222 C 0 0 0 0 0 0 -9.0030 5.3312 6.8404 C 0 0 0 0 0 0 -5.3844 5.6823 5.6229 C 0 0 0 0 0 0 -5.1637 4.6117 4.6016 C 0 0 0 0 0 0 -5.4483 3.2760 4.6938 C 0 0 0 0 0 0 -5.1221 2.5326 3.5158 C 0 0 0 0 0 0 -4.5405 3.3082 2.5296 C 0 0 0 0 0 0 -4.4485 4.9808 3.0615 S 0 0 0 0 0 0 -4.0944 2.8648 1.3219 N 0 0 0 0 0 0 -3.5919 3.5392 0.2757 C 0 0 0 0 0 0 -3.4586 4.7608 0.2156 O 0 0 0 0 0 0 -3.1747 2.6716 -0.9207 C 0 0 1 0 0 0 -3.8197 2.9071 -1.7686 H 0 0 0 0 0 0 -1.6986 2.8390 -1.3222 C 0 0 0 0 0 0 -1.1175 1.4401 -1.1899 C 0 0 0 0 0 0 -2.3479 0.5523 -1.3131 C 0 0 0 0 0 0 -3.3260 1.2859 -0.5970 O 0 0 0 0 0 0 -5.3588 1.0609 3.3970 C 0 0 0 0 0 0 -4.6880 0.3196 2.6872 O 0 0 0 0 0 0 -6.4103 0.5971 4.0625 N 0 0 0 0 0 0 -9.6688 4.6521 8.7816 H 0 0 0 0 0 0 -7.3662 4.2910 9.6546 H 0 0 0 0 0 0 -5.3999 4.7631 8.2148 H 0 0 0 0 0 0 -8.0374 5.9622 5.0139 H 0 0 0 0 0 0 -10.0022 5.4891 6.4609 H 0 0 0 0 0 0 -4.4879 5.7958 6.2333 H 0 0 0 0 0 0 -5.5365 6.6426 5.1283 H 0 0 0 0 0 0 -5.8829 2.8142 5.5680 H 0 0 0 0 0 0 -4.1105 1.8599 1.1716 H 0 0 0 0 0 0 -1.1590 3.5563 -0.7012 H 0 0 0 0 0 0 -1.6362 3.1884 -2.3531 H 0 0 0 0 0 0 -0.6732 1.3141 -0.2016 H 0 0 0 0 0 0 -0.3550 1.2187 -1.9371 H 0 0 0 0 0 0 -2.6541 0.4441 -2.3550 H 0 0 0 0 0 0 -2.1981 -0.4411 -0.8893 H 0 0 0 0 0 0 -6.9931 1.2282 4.5870 H 0 0 0 0 0 0 -6.6228 -0.3836 3.9819 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01052411 > 16_R_21_14_18_17 > 3.19852 > 0.000140785 > 1 > 16_R_21_14_18_17 > 16_R_21_14_18_17 > ZINC01052411-222 $$$$ ZINC01053479 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -3.4839 1.7202 1.1157 C 0 0 0 0 0 0 -2.5494 1.1264 0.0524 C 0 0 0 0 0 0 -3.1877 1.1730 -1.3430 C 0 0 0 0 0 0 -1.1961 1.7672 0.0729 C 0 0 0 0 0 0 0.0039 1.1749 0.3593 C 0 0 0 0 0 0 1.1217 2.0665 0.2847 C 0 0 0 0 0 0 0.7592 3.3634 -0.0287 C 0 0 0 0 0 0 -0.9762 3.4590 -0.2779 S 0 0 0 0 0 0 1.6034 4.4279 -0.1095 N 0 0 0 0 0 0 1.4027 5.6530 -0.6241 C 0 0 0 0 0 0 0.3631 6.0290 -1.1623 O 0 0 0 0 0 0 2.5910 6.5651 -0.4888 C 0 0 0 0 0 0 3.8782 6.0793 -0.8147 C 0 0 0 0 0 0 5.0046 6.9130 -0.7084 C 0 0 0 0 0 0 4.8570 8.2445 -0.2828 C 0 0 0 0 0 0 3.5773 8.7573 0.0427 C 0 0 0 0 0 0 2.4472 7.9098 -0.0565 C 0 0 0 0 0 0 1.2121 8.4133 0.2671 O 0 0 0 0 0 0 0.9520 8.4321 1.6608 C 0 0 0 0 0 0 3.3609 10.0541 0.4620 O 0 0 0 0 0 0 4.4594 10.9524 0.4791 C 0 0 0 0 0 0 2.5308 1.6423 0.5568 C 0 0 0 0 0 0 3.4090 2.4148 0.9289 O 0 0 0 0 0 0 2.8117 0.3724 0.2890 N 0 0 0 0 0 0 -3.6755 2.7782 0.9330 H 0 0 0 0 0 0 -4.4460 1.2076 1.1274 H 0 0 0 0 0 0 -3.0503 1.6303 2.1121 H 0 0 0 0 0 0 -2.4218 0.0722 0.3026 H 0 0 0 0 0 0 -2.5454 0.6964 -2.0840 H 0 0 0 0 0 0 -4.1471 0.6554 -1.3565 H 0 0 0 0 0 0 -3.3618 2.1993 -1.6683 H 0 0 0 0 0 0 0.1111 0.1340 0.6239 H 0 0 0 0 0 0 2.5274 4.2708 0.2713 H 0 0 0 0 0 0 4.0082 5.0635 -1.1610 H 0 0 0 0 0 0 5.9840 6.5328 -0.9609 H 0 0 0 0 0 0 5.7438 8.8549 -0.2171 H 0 0 0 0 0 0 -0.0601 8.7962 1.8359 H 0 0 0 0 0 0 1.0263 7.4309 2.0876 H 0 0 0 0 0 0 1.6410 9.0898 2.1914 H 0 0 0 0 0 0 4.1111 11.9382 0.7871 H 0 0 0 0 0 0 5.2220 10.6355 1.1915 H 0 0 0 0 0 0 4.9064 11.0556 -0.5106 H 0 0 0 0 0 0 2.1031 -0.2338 -0.0879 H 0 0 0 0 0 0 3.7584 0.0594 0.4307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC01053479 > -3.89136 > 8.886e-05 > 1 > ZINC01053479-223 $$$$ ZINC01054225 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.1599 8.2196 -5.3249 C 0 0 0 0 0 0 -2.3453 8.2244 -6.7222 C 0 0 0 0 0 0 -3.5415 8.7331 -7.2633 C 0 0 0 0 0 0 -4.5473 9.2459 -6.4227 C 0 0 0 0 0 0 -4.3601 9.2406 -5.0255 C 0 0 0 0 0 0 -3.1683 8.7234 -4.4718 C 0 0 0 0 0 0 -2.9701 8.7158 -2.9657 C 0 0 0 0 0 0 -2.5119 7.4208 -2.4908 N 0 0 0 0 0 0 -2.0107 7.2016 -1.2705 C 0 0 0 0 0 0 -1.9156 8.0939 -0.4309 O 0 0 0 0 0 0 -1.6079 5.8182 -0.9402 C 0 0 0 0 0 0 -1.3095 5.2582 0.2754 C 0 0 0 0 0 0 -0.9415 3.8814 0.1905 C 0 0 0 0 0 0 -0.9624 3.4124 -1.0982 C 0 0 0 0 0 0 -1.4168 4.6533 -2.2342 S 0 0 0 0 0 0 -0.6339 2.0167 -1.5150 C 0 0 0 0 0 0 0.0971 1.2483 -0.3982 C 0 0 0 0 0 0 -0.5345 1.5124 0.9845 C 0 0 0 0 0 0 -0.5442 3.0125 1.3508 C 0 0 0 0 0 0 -3.7841 8.7635 -9.0370 S 0 0 0 0 0 0 -2.4972 8.5004 -9.6939 O 0 0 0 0 0 0 -4.9888 7.9977 -9.3795 O 0 0 0 0 0 0 -4.1413 10.3966 -9.3417 N 0 0 0 0 0 0 -1.2386 7.8341 -4.9109 H 0 0 0 0 0 0 -1.5785 7.8419 -7.3807 H 0 0 0 0 0 0 -5.4553 9.6358 -6.8602 H 0 0 0 0 0 0 -5.1366 9.6320 -4.3836 H 0 0 0 0 0 0 -3.8992 8.9725 -2.4541 H 0 0 0 0 0 0 -2.2426 9.4878 -2.7066 H 0 0 0 0 0 0 -2.5918 6.6373 -3.1195 H 0 0 0 0 0 0 -1.3418 5.7986 1.2105 H 0 0 0 0 0 0 -0.0298 2.0239 -2.4230 H 0 0 0 0 0 0 -1.5605 1.4987 -1.7647 H 0 0 0 0 0 0 0.1130 0.1813 -0.6225 H 0 0 0 0 0 0 1.1385 1.5717 -0.3683 H 0 0 0 0 0 0 -1.5628 1.1489 0.9650 H 0 0 0 0 0 0 -0.0232 0.9406 1.7594 H 0 0 0 0 0 0 0.4527 3.3017 1.6852 H 0 0 0 0 0 0 -1.2072 3.1795 2.2004 H 0 0 0 0 0 0 -3.2795 10.9334 -9.2762 H 0 0 0 0 0 0 -4.5331 10.4626 -10.2784 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01054225 > -22.0513 > 7.46305e-05 > 1 > ZINC01054225-224 $$$$ ZINC01055805 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.0069 1.4101 -0.6397 C 0 0 0 0 0 0 -0.0117 0.0056 -0.5191 C 0 0 0 0 0 0 1.0606 -0.6434 0.1214 C 0 0 0 0 0 0 2.1433 0.0965 0.6344 C 0 0 0 0 0 0 2.1462 1.5009 0.5135 C 0 0 0 0 0 0 1.0703 2.1618 -0.1210 C 0 0 0 0 0 0 1.0744 3.6750 -0.2447 C 0 0 0 0 0 0 1.2546 4.3131 1.0482 N 0 0 0 0 0 0 1.6056 5.5911 1.2147 C 0 0 0 0 0 0 1.7896 6.3571 0.2719 O 0 0 0 0 0 0 1.6890 6.0131 2.6435 C 0 0 0 0 0 0 2.1574 5.1799 3.6333 C 0 0 0 0 0 0 2.1679 5.9534 5.1916 S 0 0 0 0 0 0 1.5423 7.4216 4.4986 C 0 0 0 0 0 0 1.3491 7.3146 3.1430 C 0 0 0 0 0 0 0.8495 8.4798 2.3264 C 0 0 0 0 0 0 0.2677 9.6144 3.1964 C 0 0 0 0 0 0 1.1261 9.8953 4.4452 C 0 0 0 0 0 0 1.2746 8.6388 5.3208 C 0 0 0 0 0 0 1.0505 -2.4291 0.2520 S 0 0 0 0 0 0 2.3937 -2.8806 0.6376 O 0 0 0 0 0 0 -0.1431 -2.8584 0.9910 O 0 0 0 0 0 0 0.8324 -2.9251 -1.3585 N 0 0 0 0 0 0 -0.8347 1.9041 -1.1287 H 0 0 0 0 0 0 -0.8300 -0.5830 -0.9088 H 0 0 0 0 0 0 2.9631 -0.4169 1.1163 H 0 0 0 0 0 0 2.9797 2.0686 0.9027 H 0 0 0 0 0 0 1.8785 3.9662 -0.9239 H 0 0 0 0 0 0 0.1427 4.0289 -0.6892 H 0 0 0 0 0 0 1.0471 3.7786 1.8757 H 0 0 0 0 0 0 2.5222 4.1681 3.5449 H 0 0 0 0 0 0 0.0971 8.1543 1.6073 H 0 0 0 0 0 0 1.6757 8.8752 1.7342 H 0 0 0 0 0 0 -0.7316 9.3269 3.5261 H 0 0 0 0 0 0 0.1446 10.5182 2.5991 H 0 0 0 0 0 0 0.7091 10.7160 5.0295 H 0 0 0 0 0 0 2.1150 10.2199 4.1185 H 0 0 0 0 0 0 0.3576 8.4818 5.8896 H 0 0 0 0 0 0 2.0706 8.7836 6.0520 H 0 0 0 0 0 0 1.7103 -2.7999 -1.8571 H 0 0 0 0 0 0 0.5629 -3.9063 -1.3509 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01055805 > -28.3125 > 5.3263e-05 > 1 > ZINC01055805-225 $$$$ ZINC01056646 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 8.4224 0.4334 2.5830 C 0 0 0 0 0 0 6.9051 0.1984 2.6756 C 0 0 0 0 0 0 6.0594 1.1930 1.8420 C 0 0 1 0 0 0 6.2396 2.1842 2.2597 H 0 0 0 0 0 0 6.4751 1.2339 0.3670 C 0 0 0 0 0 0 6.5012 0.0537 -0.4114 C 0 0 0 0 0 0 6.8713 0.1048 -1.7687 C 0 0 0 0 0 0 7.2211 1.3342 -2.3580 C 0 0 0 0 0 0 7.2022 2.5127 -1.5884 C 0 0 0 0 0 0 6.8318 2.4631 -0.2308 C 0 0 0 0 0 0 4.5396 0.9598 2.0156 C 0 0 0 0 0 0 4.1114 0.5948 3.1099 O 0 0 0 0 0 0 3.7624 1.1907 0.9396 N 0 0 0 0 0 0 2.4106 1.0887 0.7766 C 0 0 0 0 0 0 1.6971 1.3252 -0.3910 C 0 0 0 0 0 0 0.2744 1.0825 -0.2481 C 0 0 0 0 0 0 -0.0729 0.7283 1.0371 C 0 0 0 0 0 0 1.3196 0.6558 2.0739 S 0 0 0 0 0 0 -1.3810 0.4524 1.6803 C 0 0 0 0 0 0 -2.4196 0.9608 1.2762 O 0 0 0 0 0 0 -1.4058 -0.4163 2.6849 N 0 0 0 0 0 0 -0.7500 1.1803 -1.3545 C 0 0 0 0 0 0 2.3713 1.7723 -1.6269 C 0 0 0 0 0 0 3.5778 1.6429 -1.8471 O 0 0 0 0 0 0 1.5608 2.3913 -2.5022 O 0 0 0 0 0 0 2.0907 2.8909 -3.7183 C 0 0 0 0 0 0 8.7906 0.2933 1.5662 H 0 0 0 0 0 0 8.6843 1.4440 2.8971 H 0 0 0 0 0 0 8.9616 -0.2635 3.2249 H 0 0 0 0 0 0 6.6092 0.2613 3.7240 H 0 0 0 0 0 0 6.6829 -0.8240 2.3686 H 0 0 0 0 0 0 6.2306 -0.8962 0.0273 H 0 0 0 0 0 0 6.8843 -0.8000 -2.3589 H 0 0 0 0 0 0 7.5033 1.3730 -3.4001 H 0 0 0 0 0 0 7.4718 3.4561 -2.0405 H 0 0 0 0 0 0 6.8222 3.3764 0.3467 H 0 0 0 0 0 0 4.2858 1.4377 0.1052 H 0 0 0 0 0 0 -0.5502 -0.8365 3.0106 H 0 0 0 0 0 0 -2.2941 -0.6162 3.1147 H 0 0 0 0 0 0 -1.6637 0.6316 -1.1288 H 0 0 0 0 0 0 -1.0337 2.2167 -1.5383 H 0 0 0 0 0 0 -0.3794 0.7587 -2.2883 H 0 0 0 0 0 0 2.8601 3.6404 -3.5281 H 0 0 0 0 0 0 2.5275 2.0864 -4.3116 H 0 0 0 0 0 0 1.2990 3.3563 -4.3050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01056646 > 3_S_11_5_2_4 > 6.61362 > 0.000131269 > 1 > 3_S_11_5_2_4 > 3_S_11_5_2_4 > ZINC01056646-226 $$$$ ZINC01056649 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 5.2751 5.6457 -2.2891 C 0 0 0 0 0 0 4.8791 5.6199 -0.8028 C 0 0 0 0 0 0 3.4183 5.1776 -0.5360 C 0 0 2 0 0 0 2.7906 5.6797 -1.2731 H 0 0 0 0 0 0 2.9436 5.6241 0.8472 C 0 0 0 0 0 0 3.6296 5.2105 2.0119 C 0 0 0 0 0 0 3.1800 5.6142 3.2836 C 0 0 0 0 0 0 2.0427 6.4352 3.4011 C 0 0 0 0 0 0 1.3564 6.8540 2.2455 C 0 0 0 0 0 0 1.8058 6.4523 0.9729 C 0 0 0 0 0 0 3.1643 3.6640 -0.7157 C 0 0 0 0 0 0 4.0708 2.9195 -1.0879 O 0 0 0 0 0 0 1.9114 3.2574 -0.4390 N 0 0 0 0 0 0 1.3435 2.0175 -0.4828 C 0 0 0 0 0 0 0.0349 1.6957 -0.1446 C 0 0 0 0 0 0 -0.2403 0.2733 -0.2431 C 0 0 0 0 0 0 0.8404 -0.4413 -0.7128 C 0 0 0 0 0 0 2.2051 0.5908 -1.0112 S 0 0 0 0 0 0 1.0280 -1.8750 -1.0444 C 0 0 0 0 0 0 0.1003 -2.5767 -1.4287 O 0 0 0 0 0 0 2.2339 -2.3996 -0.8577 N 0 0 0 0 0 0 -1.5420 -0.4017 0.1235 C 0 0 0 0 0 0 -0.9293 2.7410 0.2678 C 0 0 0 0 0 0 -0.6205 3.9038 0.5461 O 0 0 0 0 0 0 -2.2114 2.3402 0.2793 O 0 0 0 0 0 0 -3.2332 3.2540 0.6405 C 0 0 0 0 0 0 6.3002 5.9969 -2.4090 H 0 0 0 0 0 0 5.2166 4.6536 -2.7380 H 0 0 0 0 0 0 4.6284 6.3111 -2.8611 H 0 0 0 0 0 0 5.0159 6.6274 -0.4085 H 0 0 0 0 0 0 5.5725 4.9871 -0.2469 H 0 0 0 0 0 0 4.5007 4.5750 1.9336 H 0 0 0 0 0 0 3.7079 5.2919 4.1695 H 0 0 0 0 0 0 1.6973 6.7439 4.3771 H 0 0 0 0 0 0 0.4832 7.4838 2.3352 H 0 0 0 0 0 0 1.2661 6.7820 0.0967 H 0 0 0 0 0 0 1.3090 3.9906 -0.0825 H 0 0 0 0 0 0 2.9926 -1.8198 -0.5367 H 0 0 0 0 0 0 2.3626 -3.3756 -1.0689 H 0 0 0 0 0 0 -2.3030 -0.2321 -0.6384 H 0 0 0 0 0 0 -1.4411 -1.4798 0.2403 H 0 0 0 0 0 0 -1.9280 -0.0417 1.0768 H 0 0 0 0 0 0 -3.0812 3.6266 1.6544 H 0 0 0 0 0 0 -3.2547 4.1035 -0.0434 H 0 0 0 0 0 0 -4.2039 2.7602 0.6009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01056649 > 3_R_11_5_2_4 > 6.8786 > 4.52331e-05 > 1 > 3_R_11_5_2_4 > 3_R_11_5_2_4 > ZINC01056649-227 $$$$ ZINC01072059 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.7142 2.8807 3.6530 C 0 0 0 0 0 0 -0.6619 2.2678 3.4016 C 0 0 0 0 0 0 -1.1915 2.2390 2.0824 C 0 0 0 0 0 0 -2.4449 1.6274 1.8425 C 0 0 0 0 0 0 -3.1780 1.0792 2.9067 C 0 0 0 0 0 0 -2.6733 1.1316 4.2155 C 0 0 0 0 0 0 -1.4118 1.7144 4.4747 C 0 0 0 0 0 0 -0.9065 1.8086 5.7997 N 0 0 0 0 0 0 -1.0664 0.9536 6.8263 C 0 0 0 0 0 0 -1.7422 -0.0733 6.7775 O 0 0 0 0 0 0 -0.3499 1.3136 8.1303 C 0 0 0 0 0 0 0.5218 2.4147 7.8970 O 0 0 0 0 0 0 0.6206 3.3238 8.9195 C 0 0 0 0 0 0 1.0237 2.8966 10.2044 C 0 0 0 0 0 0 1.1594 3.8230 11.2543 C 0 0 0 0 0 0 0.9035 5.1862 11.0237 C 0 0 0 0 0 0 0.5024 5.6198 9.7454 C 0 0 0 0 0 0 0.3424 4.6962 8.6842 C 0 0 0 0 0 0 -0.1015 5.1816 7.3290 C 0 0 0 0 0 0 0.2592 4.6562 6.2812 O 0 0 0 0 0 0 -0.9814 6.1763 7.3235 N 0 0 0 0 0 0 -3.2267 1.5102 -0.0198 Br 0 0 0 0 0 0 -0.4218 2.8506 0.9183 C 0 0 0 0 0 0 0.6417 3.9681 3.6787 H 0 0 0 0 0 0 1.1671 2.5530 4.5879 H 0 0 0 0 0 0 1.4156 2.6009 2.8674 H 0 0 0 0 0 0 -4.1364 0.6203 2.7163 H 0 0 0 0 0 0 -3.2716 0.7191 5.0144 H 0 0 0 0 0 0 -0.2698 2.5775 5.9882 H 0 0 0 0 0 0 -1.1067 1.5415 8.8834 H 0 0 0 0 0 0 0.2245 0.4556 8.4806 H 0 0 0 0 0 0 1.2459 1.8550 10.3847 H 0 0 0 0 0 0 1.4739 3.4883 12.2323 H 0 0 0 0 0 0 1.0230 5.9004 11.8262 H 0 0 0 0 0 0 0.3302 6.6738 9.5849 H 0 0 0 0 0 0 -1.3219 6.5493 8.1933 H 0 0 0 0 0 0 -1.3244 6.4986 6.4333 H 0 0 0 0 0 0 0.1360 3.7353 1.2230 H 0 0 0 0 0 0 -1.0840 3.1747 0.1171 H 0 0 0 0 0 0 0.2775 2.1225 0.5075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 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 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01072059 > -10.5458 > 7.31451e-05 > 1 > ZINC01072059-228 $$$$ ZINC01076933 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.7182 -0.3501 7.9373 C 0 0 0 0 0 0 2.6419 -0.6161 6.7429 C 0 0 0 0 0 0 1.8602 -0.9399 5.4583 C 0 0 0 0 0 0 2.7476 -1.1206 4.2097 C 0 0 1 0 0 0 3.4011 -0.2526 4.1222 H 0 0 0 0 0 0 3.6595 -2.3600 4.3020 C 0 0 0 0 0 0 1.9120 -1.1654 3.0105 N 0 0 0 0 0 0 1.5814 -0.1607 2.1175 C 0 0 0 0 0 0 0.7124 -0.6589 1.1691 C 0 0 0 0 0 0 0.5932 -2.0161 1.6031 C 0 0 0 0 0 0 1.2801 -2.3085 2.6862 N 0 0 0 0 0 0 -0.1494 -3.0183 1.0603 O 0 0 0 0 0 0 0.0233 -0.0711 -0.0511 C 0 0 2 0 0 0 0.5708 -0.3670 -0.9469 H 0 0 0 0 0 0 -0.0194 1.7351 -0.0397 S 0 0 0 0 0 0 1.7577 2.0443 0.0113 C 0 0 0 0 0 0 2.2847 2.0969 1.4390 C 0 0 0 0 0 0 2.9292 3.0743 1.8037 O 0 0 0 0 0 0 2.0845 1.0887 2.2945 N 0 0 0 0 0 0 -1.4126 -0.5641 -0.1922 C 0 0 0 0 0 0 -2.3242 -0.4297 0.8772 C 0 0 0 0 0 0 -3.6461 -0.8927 0.7439 C 0 0 0 0 0 0 -4.0673 -1.4841 -0.4628 C 0 0 0 0 0 0 -3.1732 -1.6181 -1.5503 C 0 0 0 0 0 0 -1.8443 -1.1554 -1.4000 C 0 0 0 0 0 0 -3.6180 -2.2302 -2.8199 N 0 3 0 0 0 0 -2.7981 -2.3392 -3.7262 O 0 0 0 0 0 0 -4.7829 -2.6045 -2.9062 O 0 5 0 0 0 0 1.0607 0.4993 7.7499 H 0 0 0 0 0 0 1.0925 -1.2169 8.1529 H 0 0 0 0 0 0 2.2965 -0.1289 8.8350 H 0 0 0 0 0 0 3.3087 -1.4417 6.9928 H 0 0 0 0 0 0 3.2766 0.2558 6.5803 H 0 0 0 0 0 0 1.1493 -0.1333 5.2727 H 0 0 0 0 0 0 1.2575 -1.8376 5.6078 H 0 0 0 0 0 0 4.3885 -2.2657 5.1058 H 0 0 0 0 0 0 3.0823 -3.2679 4.4821 H 0 0 0 0 0 0 4.2155 -2.5043 3.3753 H 0 0 0 0 0 0 -0.9230 -2.6984 0.6223 H 0 0 0 0 0 0 2.3040 1.2999 -0.5677 H 0 0 0 0 0 0 1.9450 3.0097 -0.4603 H 0 0 0 0 0 0 2.4972 1.2624 3.1968 H 0 0 0 0 0 0 -2.0093 0.0339 1.8026 H 0 0 0 0 0 0 -4.3407 -0.7878 1.5657 H 0 0 0 0 0 0 -5.0870 -1.8309 -0.5556 H 0 0 0 0 0 0 -1.1544 -1.2503 -2.2270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC01076933 > 4_R_7_3_6_5 > 13_R_15_9_20_14 > 2.41185 > 0.00010835 > 1 > 4_R_7_3_6_5 > 13_R_15_9_20_14 > 4_R_7_3_6_5 > 13_R_15_9_20_14 > ZINC01076933-229 $$$$ ZINC01106927 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.8846 -2.6984 -1.8855 C 0 0 0 0 0 0 -3.0257 -2.5230 -3.0021 O 0 0 0 0 0 0 -1.8684 -1.7903 -2.8363 C 0 0 0 0 0 0 -1.4546 -1.2442 -1.5947 C 0 0 0 0 0 0 -0.2527 -0.5107 -1.4938 C 0 0 0 0 0 0 0.5435 -0.3203 -2.6419 C 0 0 0 0 0 0 0.1456 -0.8596 -3.8771 C 0 0 0 0 0 0 -1.0580 -1.5873 -3.9784 C 0 0 0 0 0 0 -1.4218 -2.1131 -5.1910 O 0 0 0 0 0 0 -2.4071 -1.3469 -5.8645 C 0 0 0 0 0 0 1.3068 -0.5702 -5.5053 Br 0 0 0 0 0 0 0.1847 0.0795 -0.1561 C 0 0 1 0 0 0 -0.5191 -0.2583 0.6054 H 0 0 0 0 0 0 1.5441 -0.4281 0.3003 C 0 0 0 0 0 0 1.9053 -1.7860 0.1503 C 0 0 0 0 0 0 3.1658 -2.2378 0.5850 C 0 0 0 0 0 0 4.0676 -1.3352 1.1810 C 0 0 0 0 0 0 3.7046 0.0150 1.3433 C 0 0 0 0 0 0 2.4458 0.4756 0.9091 C 0 0 0 0 0 0 2.1335 1.8041 1.0996 O 0 0 0 0 0 0 1.0291 2.3532 0.4964 C 0 0 0 0 0 0 0.1006 1.5963 -0.1304 C 0 0 0 0 0 0 -1.0350 2.1824 -0.7681 C 0 0 0 0 0 0 -1.9621 2.6751 -1.2581 N 0 0 0 0 0 0 1.0117 3.7310 0.6123 N 0 0 0 0 0 0 5.2917 -1.7604 1.6063 O 0 0 0 0 0 0 -3.3911 -3.2524 -1.0860 H 0 0 0 0 0 0 -4.2388 -1.7413 -1.5000 H 0 0 0 0 0 0 -4.7585 -3.2729 -2.1923 H 0 0 0 0 0 0 -2.0502 -1.3804 -0.7052 H 0 0 0 0 0 0 1.4689 0.2347 -2.5812 H 0 0 0 0 0 0 -2.0660 -0.3235 -6.0275 H 0 0 0 0 0 0 -2.6096 -1.7908 -6.8390 H 0 0 0 0 0 0 -3.3454 -1.3174 -5.3097 H 0 0 0 0 0 0 1.2201 -2.4871 -0.3042 H 0 0 0 0 0 0 3.4283 -3.2777 0.4563 H 0 0 0 0 0 0 4.3955 0.7045 1.8055 H 0 0 0 0 0 0 0.3020 4.3213 0.1973 H 0 0 0 0 0 0 1.7680 4.2192 1.0736 H 0 0 0 0 0 0 5.4607 -2.6745 1.4385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 22 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01106927 > 12_S_22_14_5_13 > 49.1887 > 9.33893e-05 > 1 > 12_S_22_14_5_13 > 12_S_22_14_5_13 > ZINC01106927-230 $$$$ ZINC01117575 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -13.2093 -3.0628 -0.2719 C 0 0 0 0 0 0 -12.1674 -3.2795 -1.3820 C 0 0 0 0 0 0 -12.8019 -3.1279 -2.7746 C 0 0 0 0 0 0 -10.9955 -2.3020 -1.2167 C 0 0 0 0 0 0 -11.2085 -1.0934 -1.2815 O 0 0 0 0 0 0 -9.7880 -2.8582 -1.0183 N 0 0 0 0 0 0 -8.5216 -2.2383 -0.8322 C 0 0 0 0 0 0 -7.3806 -3.0591 -0.9453 C 0 0 0 0 0 0 -6.0897 -2.5280 -0.7636 C 0 0 0 0 0 0 -5.9157 -1.1560 -0.4632 C 0 0 0 0 0 0 -7.0578 -0.3393 -0.3311 C 0 0 0 0 0 0 -8.3485 -0.8711 -0.5117 C 0 0 0 0 0 0 -4.6515 -0.5390 -0.2545 N 0 0 0 0 0 0 -3.4149 -1.0012 -0.5128 C 0 0 0 0 0 0 -3.1548 -2.0923 -1.0128 O 0 0 0 0 0 0 -2.3170 -0.0398 -0.1596 C 0 0 0 0 0 0 -2.3643 1.2774 -0.6749 C 0 0 0 0 0 0 -1.3394 2.2125 -0.3999 C 0 0 0 0 0 0 -0.2516 1.8083 0.4055 C 0 0 0 0 0 0 -0.1928 0.5004 0.9232 C 0 0 0 0 0 0 -1.2157 -0.4275 0.6470 C 0 0 0 0 0 0 -1.0908 -2.0012 1.3542 Cl 0 0 0 0 0 0 -1.4051 3.5848 -0.9451 N 0 3 0 0 0 0 -2.4026 3.9027 -1.5845 O 0 0 0 0 0 0 -0.4655 4.3413 -0.7242 O 0 5 0 0 0 0 -13.6510 -2.0667 -0.3317 H 0 0 0 0 0 0 -14.0188 -3.7892 -0.3433 H 0 0 0 0 0 0 -12.7612 -3.1639 0.7174 H 0 0 0 0 0 0 -11.7904 -4.2992 -1.2936 H 0 0 0 0 0 0 -13.2315 -2.1336 -2.9084 H 0 0 0 0 0 0 -12.0644 -3.2750 -3.5645 H 0 0 0 0 0 0 -13.5984 -3.8563 -2.9268 H 0 0 0 0 0 0 -9.7775 -3.8643 -1.0461 H 0 0 0 0 0 0 -7.4796 -4.1093 -1.1772 H 0 0 0 0 0 0 -5.2512 -3.2016 -0.8552 H 0 0 0 0 0 0 -6.9617 0.7096 -0.0918 H 0 0 0 0 0 0 -9.1908 -0.2067 -0.3925 H 0 0 0 0 0 0 -4.6815 0.3912 0.1286 H 0 0 0 0 0 0 -3.1880 1.5716 -1.3106 H 0 0 0 0 0 0 0.5449 2.5038 0.6297 H 0 0 0 0 0 0 0.6427 0.2041 1.5413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01117575 > 14.3411 > 0.000102012 > 1 > ZINC01117575-231 $$$$ ZINC01120092 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 5.4621 1.5039 5.6809 C 0 0 0 0 0 0 4.5822 2.0375 4.5345 C 0 0 1 0 0 0 5.1256 2.0149 3.5898 H 0 0 0 0 0 0 3.3559 1.1358 4.3190 C 0 0 0 0 0 0 3.4794 -0.0834 4.2135 O 0 0 0 0 0 0 2.1641 1.7365 4.2586 N 0 0 0 0 0 0 0.9880 0.9675 4.1628 N 0 0 0 0 0 0 -0.2062 1.3593 3.6684 C 0 0 0 0 0 0 -1.5435 0.3861 3.7974 S 0 0 0 0 0 0 -0.1364 2.5847 3.0862 N 0 0 0 0 0 0 -1.2534 3.3062 2.4745 C 0 0 0 0 0 0 -1.3467 2.9823 0.9763 C 0 0 0 0 0 0 -0.5298 4.0721 0.2865 C 0 0 0 0 0 0 -0.8076 5.3230 1.1178 C 0 0 0 0 0 0 -1.0135 4.8269 2.5557 C 0 0 0 0 0 0 4.1279 3.3623 4.8340 O 0 0 0 0 0 0 4.9716 4.4386 4.6575 C 0 0 0 0 0 0 4.4629 5.7013 5.0198 C 0 0 0 0 0 0 5.2425 6.8652 4.8731 C 0 0 0 0 0 0 6.5560 6.7915 4.3573 C 0 0 0 0 0 0 7.0679 5.5253 3.9934 C 0 0 0 0 0 0 6.2881 4.3606 4.1397 C 0 0 0 0 0 0 7.3762 8.0112 4.2022 N 0 3 0 0 0 0 8.5115 7.8913 3.7531 O 0 0 0 0 0 0 6.8821 9.0856 4.5286 O 0 5 0 0 0 0 6.3406 2.1260 5.8447 H 0 0 0 0 0 0 4.9054 1.4684 6.6178 H 0 0 0 0 0 0 5.8140 0.4935 5.4682 H 0 0 0 0 0 0 2.0077 2.7077 4.4838 H 0 0 0 0 0 0 1.1345 0.0333 4.5299 H 0 0 0 0 0 0 0.7749 2.9967 2.9803 H 0 0 0 0 0 0 -2.1887 3.0553 2.9783 H 0 0 0 0 0 0 -2.3882 3.0553 0.6590 H 0 0 0 0 0 0 -1.0084 1.9754 0.7263 H 0 0 0 0 0 0 0.5309 3.8216 0.3313 H 0 0 0 0 0 0 -0.7981 4.1962 -0.7634 H 0 0 0 0 0 0 -0.0082 6.0607 1.0388 H 0 0 0 0 0 0 -1.7241 5.7969 0.7626 H 0 0 0 0 0 0 -0.1486 5.0697 3.1745 H 0 0 0 0 0 0 -1.8699 5.3290 3.0085 H 0 0 0 0 0 0 3.4622 5.7803 5.4191 H 0 0 0 0 0 0 4.8281 7.8210 5.1605 H 0 0 0 0 0 0 8.0705 5.4440 3.5979 H 0 0 0 0 0 0 6.7335 3.4218 3.8489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01120092 > 2_S_16_4_1_3 > 1.93453 > 4.97285e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC01120092-232 $$$$ ZINC01120094 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 4.4928 5.9724 5.8187 C 0 0 0 0 0 0 3.9970 5.1752 4.5972 C 0 0 2 0 0 0 4.5154 5.4946 3.6931 H 0 0 0 0 0 0 2.5083 5.4504 4.3303 C 0 0 0 0 0 0 2.0794 6.6018 4.2734 O 0 0 0 0 0 0 1.7140 4.3881 4.1706 N 0 0 0 0 0 0 0.3241 4.5598 4.0205 N 0 0 0 0 0 0 -0.5456 3.7083 3.4352 C 0 0 0 0 0 0 -2.1812 3.9774 3.5033 S 0 0 0 0 0 0 0.0897 2.6759 2.8220 N 0 0 0 0 0 0 -0.5624 1.5711 2.1185 C 0 0 0 0 0 0 0.3535 0.3384 2.1263 C 0 0 0 0 0 0 1.0813 0.3711 0.7840 C 0 0 0 0 0 0 0.0320 0.9104 -0.1848 C 0 0 0 0 0 0 -0.7900 1.9149 0.6314 C 0 0 0 0 0 0 4.1693 3.7708 4.8190 O 0 0 0 0 0 0 5.4116 3.1936 4.6616 C 0 0 0 0 0 0 6.5767 3.8796 4.2383 C 0 0 0 0 0 0 7.8002 3.1932 4.1037 C 0 0 0 0 0 0 7.8914 1.8112 4.3858 C 0 0 0 0 0 0 6.7272 1.1305 4.8076 C 0 0 0 0 0 0 5.5043 1.8163 4.9426 C 0 0 0 0 0 0 9.1758 1.0941 4.2433 N 0 3 0 0 0 0 9.1992 -0.1062 4.4962 O 0 0 0 0 0 0 10.1572 1.7328 3.8774 O 0 5 0 0 0 0 5.5482 5.7960 6.0202 H 0 0 0 0 0 0 4.3655 7.0449 5.6656 H 0 0 0 0 0 0 3.9370 5.6995 6.7162 H 0 0 0 0 0 0 1.9976 3.4369 4.3525 H 0 0 0 0 0 0 0.0215 5.4394 4.4251 H 0 0 0 0 0 0 1.0933 2.7134 2.7674 H 0 0 0 0 0 0 -1.5044 1.3162 2.6079 H 0 0 0 0 0 0 -0.2631 -0.5608 2.1742 H 0 0 0 0 0 0 1.0341 0.3015 2.9779 H 0 0 0 0 0 0 1.9272 1.0579 0.8343 H 0 0 0 0 0 0 1.4623 -0.6071 0.4877 H 0 0 0 0 0 0 0.4739 1.3577 -1.0760 H 0 0 0 0 0 0 -0.6135 0.0945 -0.5137 H 0 0 0 0 0 0 -0.4705 2.9337 0.4061 H 0 0 0 0 0 0 -1.8481 1.8571 0.3716 H 0 0 0 0 0 0 6.5689 4.9348 4.0128 H 0 0 0 0 0 0 8.6778 3.7353 3.7810 H 0 0 0 0 0 0 6.7704 0.0741 5.0313 H 0 0 0 0 0 0 4.6272 1.2768 5.2694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01120094 > 2_R_16_4_1_3 > 1.76093 > 6.90187e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC01120094-233 $$$$ ZINC01125907 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.0986 6.5619 3.5545 C 0 0 0 0 0 0 4.1294 5.4078 3.7069 C 0 0 0 0 0 0 2.7682 5.6572 3.9781 C 0 0 0 0 0 0 1.8681 4.5833 4.1190 C 0 0 0 0 0 0 2.3241 3.2580 3.9874 C 0 0 0 0 0 0 3.6868 3.0052 3.7276 C 0 0 0 0 0 0 4.5868 4.0793 3.5858 C 0 0 0 0 0 0 1.1690 1.9336 4.1514 S 0 0 0 0 0 0 1.7274 0.6179 3.0328 C 0 0 0 0 0 0 0.5465 -0.1877 2.5802 C 0 0 0 0 0 0 -0.1404 -0.4068 1.3972 C 0 0 0 0 0 0 -1.1544 -1.3181 1.8097 C 0 0 0 0 0 0 -1.1370 -1.6442 3.0835 N 0 0 0 0 0 0 -0.0978 -0.9366 3.5430 N 0 0 0 0 0 0 0.1484 -0.9372 4.5247 H 0 0 0 0 0 0 -2.1241 -1.8607 1.0193 O 0 0 0 0 0 0 -2.1677 -1.4267 -0.2807 C 0 0 0 0 0 0 -1.2647 -0.5602 -0.8155 C 0 0 0 0 0 0 -0.0537 0.0638 -0.0677 C 0 0 0 0 0 0 -0.1750 1.6116 -0.2126 C 0 0 0 0 0 0 1.0263 2.4661 0.2068 C 0 0 0 0 0 0 2.5702 1.9519 -0.6053 S 0 0 0 0 0 0 2.5569 0.1493 -0.3761 C 0 0 0 0 0 0 1.2190 -0.4703 -0.7841 C 0 0 0 0 0 0 -1.4229 -0.1868 -2.1900 C 0 0 0 0 0 0 -1.5742 0.0940 -3.3042 N 0 0 0 0 0 0 -3.2370 -1.9895 -0.9599 N 0 0 0 0 0 0 5.5487 6.8053 4.5172 H 0 0 0 0 0 0 5.8966 6.3104 2.8553 H 0 0 0 0 0 0 4.5913 7.4507 3.1779 H 0 0 0 0 0 0 2.4078 6.6708 4.0786 H 0 0 0 0 0 0 0.8254 4.7773 4.3239 H 0 0 0 0 0 0 4.0551 1.9948 3.6394 H 0 0 0 0 0 0 5.6293 3.8787 3.3848 H 0 0 0 0 0 0 2.4371 -0.0174 3.5632 H 0 0 0 0 0 0 2.2790 1.0595 2.2157 H 0 0 0 0 0 0 -0.3490 1.8711 -1.2571 H 0 0 0 0 0 0 -1.0616 1.9579 0.3212 H 0 0 0 0 0 0 0.8418 3.5011 -0.0833 H 0 0 0 0 0 0 1.1227 2.5071 1.2841 H 0 0 0 0 0 0 2.8308 -0.1426 0.6317 H 0 0 0 0 0 0 3.3455 -0.2609 -1.0078 H 0 0 0 0 0 0 1.2769 -1.5532 -0.6617 H 0 0 0 0 0 0 1.1308 -0.3053 -1.8588 H 0 0 0 0 0 0 -3.8761 -2.6132 -0.4844 H 0 0 0 0 0 0 -3.4630 -1.7852 -1.9253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 3 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01125907 > 62.9078 > 9.07306e-05 > 1 > ZINC01125907-234 $$$$ ZINC01140654 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -5.6034 6.8304 2.0629 C 0 0 0 0 0 0 -4.6405 6.7556 0.8667 C 0 0 0 0 0 0 -3.7471 5.5123 0.8961 C 0 0 0 0 0 0 -4.1500 4.4834 1.4337 O 0 0 0 0 0 0 -2.5399 5.6467 0.3203 N 0 0 0 0 0 0 -1.4946 4.6911 0.1855 C 0 0 0 0 0 0 -1.6926 3.2930 0.2771 C 0 0 0 0 0 0 -0.6061 2.4130 0.1208 C 0 0 0 0 0 0 0.6818 2.9134 -0.1409 C 0 0 0 0 0 0 0.8953 4.3043 -0.2595 C 0 0 0 0 0 0 -0.2014 5.1857 -0.0889 C 0 0 0 0 0 0 2.2265 4.7321 -0.5247 N 0 0 0 0 0 0 2.6941 5.9378 -0.8819 C 0 0 0 0 0 0 1.9989 6.9307 -1.0864 O 0 0 0 0 0 0 4.1875 5.9837 -1.0718 C 0 0 0 0 0 0 5.0060 5.4315 -0.0592 C 0 0 0 0 0 0 6.4053 5.4706 -0.1611 C 0 0 0 0 0 0 7.0029 6.0876 -1.2710 C 0 0 0 0 0 0 6.2178 6.6669 -2.2908 C 0 0 0 0 0 0 4.7947 6.5951 -2.2114 C 0 0 0 0 0 0 3.9367 7.1454 -3.3543 C 0 0 0 0 0 0 6.9220 7.3323 -3.4056 N 0 3 0 0 0 0 7.8863 6.7507 -3.8923 O 0 0 0 0 0 0 6.5377 8.4410 -3.7631 O 0 5 0 0 0 0 1.9984 1.8066 -0.3196 Cl 0 0 0 0 0 0 -5.0605 6.8162 3.0087 H 0 0 0 0 0 0 -6.1961 7.7443 2.0312 H 0 0 0 0 0 0 -6.2956 5.9871 2.0660 H 0 0 0 0 0 0 -4.0202 7.6522 0.8505 H 0 0 0 0 0 0 -5.2095 6.7463 -0.0633 H 0 0 0 0 0 0 -2.3287 6.5721 -0.0180 H 0 0 0 0 0 0 -2.6688 2.8704 0.4637 H 0 0 0 0 0 0 -0.7636 1.3476 0.2011 H 0 0 0 0 0 0 -0.0661 6.2540 -0.1527 H 0 0 0 0 0 0 2.9222 4.0016 -0.4886 H 0 0 0 0 0 0 4.5628 4.9839 0.8199 H 0 0 0 0 0 0 7.0208 5.0450 0.6189 H 0 0 0 0 0 0 8.0806 6.1336 -1.3402 H 0 0 0 0 0 0 3.6725 8.1853 -3.1585 H 0 0 0 0 0 0 4.4493 7.0980 -4.3145 H 0 0 0 0 0 0 3.0152 6.5802 -3.4911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01140654 > 21.4223 > 7.67334e-05 > 1 > ZINC01140654-235 $$$$ ZINC01143732 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.7948 9.0348 -1.9038 C 0 0 0 0 0 0 7.0859 7.5734 -2.1752 C 0 0 0 0 0 0 8.3308 7.1853 -2.7113 C 0 0 0 0 0 0 8.5960 5.8259 -2.9667 C 0 0 0 0 0 0 7.6186 4.8511 -2.6865 C 0 0 0 0 0 0 6.3733 5.2322 -2.1445 C 0 0 0 0 0 0 6.1084 6.5956 -1.8976 C 0 0 0 0 0 0 5.3079 4.1890 -1.8651 C 0 0 0 0 0 0 4.5709 4.4904 -0.6889 O 0 0 0 0 0 0 3.4480 3.7210 -0.5215 C 0 0 0 0 0 0 3.5486 2.3785 -0.0871 C 0 0 0 0 0 0 2.3611 1.6213 0.0778 C 0 0 0 0 0 0 1.0925 2.1875 -0.1691 C 0 0 0 0 0 0 1.0154 3.5306 -0.5949 C 0 0 0 0 0 0 2.1831 4.2945 -0.7666 C 0 0 0 0 0 0 2.0543 5.9319 -1.3026 Cl 0 0 0 0 0 0 -0.1047 1.3471 0.0205 C 0 0 0 0 0 0 -1.2899 1.6566 0.5922 C 0 0 0 0 0 0 -1.6868 2.8664 1.2864 C 0 0 0 0 0 0 -1.0646 3.8962 1.5270 O 0 0 0 0 0 0 -2.9416 2.6201 1.6605 N 0 0 0 0 0 0 -3.3747 1.4115 1.3036 C 0 0 0 0 0 0 -4.4807 0.9368 1.5266 O 0 0 0 0 0 0 -2.3771 0.8125 0.6606 N 0 0 0 0 0 0 4.8124 1.8796 0.1548 O 0 0 0 0 0 0 4.9345 0.5794 0.7111 C 0 0 0 0 0 0 6.3520 9.4997 -2.7848 H 0 0 0 0 0 0 6.0988 9.1439 -1.0714 H 0 0 0 0 0 0 7.7081 9.5739 -1.6509 H 0 0 0 0 0 0 9.0853 7.9272 -2.9298 H 0 0 0 0 0 0 9.5500 5.5311 -3.3787 H 0 0 0 0 0 0 7.8276 3.8106 -2.8870 H 0 0 0 0 0 0 5.1492 6.8853 -1.4912 H 0 0 0 0 0 0 5.7783 3.2097 -1.7728 H 0 0 0 0 0 0 4.6408 4.1480 -2.7278 H 0 0 0 0 0 0 2.4024 0.5939 0.4049 H 0 0 0 0 0 0 0.0611 3.9915 -0.8020 H 0 0 0 0 0 0 -0.0236 0.3679 -0.4278 H 0 0 0 0 0 0 -3.5034 3.2778 2.1731 H 0 0 0 0 0 0 -2.4068 -0.1152 0.2698 H 0 0 0 0 0 0 4.4131 0.5025 1.6663 H 0 0 0 0 0 0 4.5574 -0.1830 0.0285 H 0 0 0 0 0 0 5.9876 0.3653 0.8934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 24 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 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01143732 > 12.2099 > 0.000129383 > 1 > ZINC01143732-236 $$$$ ZINC01144898 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.0350 -0.6001 0.2128 C 0 0 0 0 0 0 2.5565 -0.2108 0.1732 C 0 0 0 0 0 0 2.4709 1.2056 0.1241 O 0 0 0 0 0 0 1.2247 1.7937 0.0623 C 0 0 0 0 0 0 0.0120 1.0625 0.0800 C 0 0 0 0 0 0 -1.2372 1.7164 0.0143 C 0 0 0 0 0 0 -1.2696 3.1259 -0.0832 C 0 0 0 0 0 0 -0.0689 3.8577 -0.0970 C 0 0 0 0 0 0 1.1846 3.2034 -0.0221 C 0 0 0 0 0 0 2.3946 3.8667 -0.0322 O 0 0 0 0 0 0 2.3904 5.2852 -0.0841 C 0 0 0 0 0 0 -3.0123 4.1436 -0.2177 Br 0 0 0 0 0 0 -2.5143 0.8789 0.0382 C 0 0 1 0 0 0 -3.3886 1.5247 0.0884 H 0 0 0 0 0 0 -2.6565 0.0719 -1.2388 C 0 0 0 0 0 0 -2.8846 0.7163 -2.4731 C 0 0 0 0 0 0 -3.0045 -0.0414 -3.6538 C 0 0 0 0 0 0 -2.8976 -1.4452 -3.6011 C 0 0 0 0 0 0 -2.6724 -2.0878 -2.3685 C 0 0 0 0 0 0 -2.5511 -1.3367 -1.1828 C 0 0 0 0 0 0 -2.3357 -2.0026 0.0045 O 0 0 0 0 0 0 -2.5002 -1.3479 1.2009 C 0 0 0 0 0 0 -2.6036 -0.0012 1.2715 C 0 0 0 0 0 0 -2.8119 0.6776 2.5094 C 0 0 0 0 0 0 -2.9850 1.2019 3.5274 N 0 0 0 0 0 0 -2.5356 -2.2245 2.2695 N 0 0 0 0 0 0 -3.0113 -2.1897 -4.7381 O 0 0 0 0 0 0 4.5569 -0.2350 -0.6719 H 0 0 0 0 0 0 4.5256 -0.1758 1.0890 H 0 0 0 0 0 0 4.1540 -1.6828 0.2512 H 0 0 0 0 0 0 2.0534 -0.5929 1.0628 H 0 0 0 0 0 0 2.0848 -0.6528 -0.7060 H 0 0 0 0 0 0 0.0158 -0.0152 0.1378 H 0 0 0 0 0 0 -0.1412 4.9311 -0.1697 H 0 0 0 0 0 0 1.9288 5.6494 -1.0028 H 0 0 0 0 0 0 1.8755 5.7148 0.7763 H 0 0 0 0 0 0 3.4182 5.6475 -0.0667 H 0 0 0 0 0 0 -2.9641 1.7933 -2.5169 H 0 0 0 0 0 0 -3.1771 0.4654 -4.5920 H 0 0 0 0 0 0 -2.5927 -3.1642 -2.3305 H 0 0 0 0 0 0 -2.6855 -1.9344 3.2276 H 0 0 0 0 0 0 -2.4842 -3.2235 2.1205 H 0 0 0 0 0 0 -3.1581 -1.6781 -5.5185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 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 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 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 3 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01144898 > 13_S_6_23_15_14 > 37.1817 > 6.84163e-05 > 1 > 13_S_6_23_15_14 > 13_S_6_23_15_14 > ZINC01144898-237 $$$$ ZINC01144900 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.5625 6.1527 -6.0395 C 0 0 0 0 0 0 1.0287 5.6478 -4.6733 C 0 0 0 0 0 0 2.2770 4.9931 -4.8435 O 0 0 0 0 0 0 2.8890 4.4334 -3.7414 C 0 0 0 0 0 0 2.3577 4.5039 -2.4305 C 0 0 0 0 0 0 3.0269 3.9126 -1.3374 C 0 0 0 0 0 0 4.2426 3.2290 -1.5654 C 0 0 0 0 0 0 4.7774 3.1592 -2.8640 C 0 0 0 0 0 0 4.1115 3.7597 -3.9599 C 0 0 0 0 0 0 4.5859 3.7238 -5.2553 O 0 0 0 0 0 0 5.8274 3.0826 -5.5056 C 0 0 0 0 0 0 5.2512 2.3221 -0.0650 Br 0 0 0 0 0 0 2.4095 4.0197 0.0556 C 0 0 2 0 0 0 3.0883 3.6120 0.8019 H 0 0 0 0 0 0 1.1363 3.1997 0.1480 C 0 0 0 0 0 0 1.1834 1.7913 0.0777 C 0 0 0 0 0 0 -0.0052 1.0403 0.1539 C 0 0 0 0 0 0 -1.2427 1.6974 0.3018 C 0 0 0 0 0 0 -1.2886 3.1028 0.3744 C 0 0 0 0 0 0 -0.1038 3.8614 0.2987 C 0 0 0 0 0 0 -0.1897 5.2346 0.3783 O 0 0 0 0 0 0 0.9404 5.9836 0.5993 C 0 0 0 0 0 0 2.1815 5.4602 0.4759 C 0 0 0 0 0 0 3.3555 6.2267 0.7413 C 0 0 0 0 0 0 4.2910 6.8709 0.9674 N 0 0 0 0 0 0 0.6372 7.2882 0.9423 N 0 0 0 0 0 0 -2.4007 0.9807 0.3761 O 0 0 0 0 0 0 1.2843 6.8512 -6.4631 H 0 0 0 0 0 0 0.4464 5.3259 -6.7406 H 0 0 0 0 0 0 -0.3963 6.6650 -5.9614 H 0 0 0 0 0 0 0.2880 4.9581 -4.2653 H 0 0 0 0 0 0 1.1300 6.4899 -3.9869 H 0 0 0 0 0 0 1.4227 5.0074 -2.2382 H 0 0 0 0 0 0 5.7083 2.6301 -2.9911 H 0 0 0 0 0 0 6.6401 3.5563 -4.9533 H 0 0 0 0 0 0 5.7865 2.0221 -5.2536 H 0 0 0 0 0 0 6.0627 3.1594 -6.5670 H 0 0 0 0 0 0 2.1309 1.2847 -0.0388 H 0 0 0 0 0 0 0.0455 -0.0372 0.0967 H 0 0 0 0 0 0 -2.2383 3.6041 0.4896 H 0 0 0 0 0 0 -0.3240 7.5858 1.0445 H 0 0 0 0 0 0 1.3353 7.9824 1.1778 H 0 0 0 0 0 0 -2.2779 0.0461 0.3160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 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 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 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 3 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01144900 > 13_R_6_23_15_14 > 37.1817 > 0.000105153 > 1 > 13_R_6_23_15_14 > 13_R_6_23_15_14 > ZINC01144900-238 $$$$ ZINC01147728 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.3795 -6.6553 1.9054 C 0 0 0 0 0 0 3.3983 -5.6840 1.8995 C 0 0 0 0 0 0 3.0905 -4.3393 1.6143 C 0 0 0 0 0 0 1.7636 -3.9540 1.3252 C 0 0 0 0 0 0 0.7448 -4.9335 1.3429 C 0 0 0 0 0 0 1.0521 -6.2781 1.6280 C 0 0 0 0 0 0 1.5070 -2.6535 1.0783 N 0 0 0 0 0 0 0.6736 -1.9658 0.2281 C 0 0 0 0 0 0 0.8710 -0.6616 0.2479 N 0 0 0 0 0 0 0.0558 -0.0176 -0.5827 C 0 0 0 0 0 0 -0.8756 -0.5438 -1.3717 N 0 0 0 0 0 0 -0.9193 -1.8535 -1.2666 C 0 0 0 0 0 0 -0.2019 -2.6441 -0.4994 N 0 0 0 0 0 0 -1.8395 -2.4674 -2.0538 N 0 0 0 0 0 0 0.1707 1.4879 -0.5978 C 0 0 0 0 0 0 -0.9340 2.1683 0.6805 S 0 0 0 0 0 0 -0.7034 3.9238 0.5802 C 0 0 0 0 0 0 0.3508 4.6065 -0.5304 S 0 0 0 0 0 0 -1.4451 4.6544 1.4824 N 0 0 0 0 0 0 -2.3615 4.0780 2.4871 C 0 0 0 0 0 0 -1.7935 4.2955 3.9005 C 0 0 0 0 0 0 -1.5481 5.7882 4.1702 C 0 0 0 0 0 0 -0.7246 6.4298 3.0425 C 0 0 0 0 0 0 -1.3303 6.1168 1.6621 C 0 0 0 0 0 0 2.6150 -7.6872 2.1234 H 0 0 0 0 0 0 4.4177 -5.9697 2.1134 H 0 0 0 0 0 0 3.8873 -3.6100 1.6133 H 0 0 0 0 0 0 -0.2808 -4.6629 1.1391 H 0 0 0 0 0 0 0.2659 -7.0185 1.6340 H 0 0 0 0 0 0 2.1760 -2.0220 1.4832 H 0 0 0 0 0 0 -2.5476 -1.8885 -2.4718 H 0 0 0 0 0 0 -2.0474 -3.4300 -1.8478 H 0 0 0 0 0 0 1.2059 1.7707 -0.4030 H 0 0 0 0 0 0 -0.1055 1.8621 -1.5844 H 0 0 0 0 0 0 -3.3181 4.5958 2.4042 H 0 0 0 0 0 0 -2.6103 3.0285 2.3480 H 0 0 0 0 0 0 -0.8598 3.7415 4.0090 H 0 0 0 0 0 0 -2.4796 3.8919 4.6461 H 0 0 0 0 0 0 -1.0465 5.9230 5.1292 H 0 0 0 0 0 0 -2.5075 6.3012 4.2496 H 0 0 0 0 0 0 0.3018 6.0615 3.0798 H 0 0 0 0 0 0 -0.6687 7.5090 3.1899 H 0 0 0 0 0 0 -0.7545 6.6259 0.8910 H 0 0 0 0 0 0 -2.3293 6.5497 1.5967 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC01147728 > -204.364 > 7.34087e-05 > 1 > ZINC01147728-239 $$$$ ZINC01148703 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.7038 -5.8632 -2.4729 C 0 0 0 0 0 0 9.2860 -5.5023 -1.0935 C 0 0 0 0 0 0 10.5957 -6.2915 -0.8979 C 0 0 0 0 0 0 9.4533 -3.9642 -0.8577 C 0 0 1 0 0 0 10.1693 -3.5548 -1.5726 H 0 0 0 0 0 0 8.1307 -3.2091 -1.0101 C 0 0 0 0 0 0 7.6611 -2.7274 -2.3179 C 0 0 0 0 0 0 8.2547 -2.8836 -3.3825 O 0 0 0 0 0 0 6.4914 -2.0564 -2.2934 N 0 0 0 0 0 0 6.1440 -1.7257 -3.1789 H 0 0 0 0 0 0 5.7678 -1.7787 -1.1326 C 0 0 0 0 0 0 6.2059 -2.1508 0.0274 N 0 0 0 0 0 0 7.4124 -2.8475 0.0781 C 0 0 0 0 0 0 7.8440 -3.0463 1.3659 O 0 0 0 0 0 0 9.1826 -3.2940 1.5630 C 0 0 0 0 0 0 9.9905 -3.6908 0.5493 C 0 0 0 0 0 0 11.4054 -3.7880 0.7305 C 0 0 0 0 0 0 12.5478 -3.8570 0.9105 N 0 0 0 0 0 0 9.5722 -3.0470 2.8659 N 0 0 0 0 0 0 4.2511 -0.8751 -1.5381 S 0 0 0 0 0 0 3.5414 -0.6536 0.1167 C 0 0 0 0 0 0 2.2304 0.1010 0.0101 C 0 0 0 0 0 0 1.0189 -0.6028 -0.1573 C 0 0 0 0 0 0 -0.1979 0.0989 -0.2617 C 0 0 0 0 0 0 -0.2077 1.5059 -0.2015 C 0 0 0 0 0 0 1.0001 2.2116 -0.0386 C 0 0 0 0 0 0 2.2175 1.5108 0.0659 C 0 0 0 0 0 0 9.3016 -5.4392 -3.2809 H 0 0 0 0 0 0 8.6718 -6.9430 -2.6213 H 0 0 0 0 0 0 7.6796 -5.5115 -2.5899 H 0 0 0 0 0 0 8.5790 -5.8764 -0.3503 H 0 0 0 0 0 0 10.9330 -6.2818 0.1380 H 0 0 0 0 0 0 10.4680 -7.3422 -1.1607 H 0 0 0 0 0 0 11.3985 -5.8951 -1.5212 H 0 0 0 0 0 0 10.5222 -3.1608 3.1955 H 0 0 0 0 0 0 8.9010 -2.7427 3.5579 H 0 0 0 0 0 0 4.2427 -0.1062 0.7478 H 0 0 0 0 0 0 3.3810 -1.6271 0.5818 H 0 0 0 0 0 0 1.0185 -1.6822 -0.2089 H 0 0 0 0 0 0 -1.1244 -0.4422 -0.3898 H 0 0 0 0 0 0 -1.1413 2.0438 -0.2825 H 0 0 0 0 0 0 0.9926 3.2912 0.0045 H 0 0 0 0 0 0 3.1404 2.0598 0.1863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 6 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 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 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 3 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01148703 > 4_R_6_16_2_5 > 12.908 > 9.9934e-05 > 1 > 4_R_6_16_2_5 > 4_R_6_16_2_5 > ZINC01148703-240 $$$$ ZINC01148705 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.8301 -4.3698 1.4717 C 0 0 0 0 0 0 1.7140 -2.8331 1.4321 C 0 0 0 0 0 0 3.0037 -2.2339 2.0232 C 0 0 0 0 0 0 1.3486 -2.2798 0.0145 C 0 0 2 0 0 0 2.1279 -2.5484 -0.7010 H 0 0 0 0 0 0 1.1916 -0.7574 0.0113 C 0 0 0 0 0 0 2.3412 0.1385 -0.1851 C 0 0 0 0 0 0 3.5021 -0.2287 -0.3511 O 0 0 0 0 0 0 2.0459 1.4546 -0.1896 N 0 0 0 0 0 0 2.8188 2.0884 -0.3119 H 0 0 0 0 0 0 0.7557 1.9719 -0.0641 C 0 0 0 0 0 0 -0.2662 1.1855 0.0515 N 0 0 0 0 0 0 -0.0356 -0.1895 0.0606 C 0 0 0 0 0 0 -1.2021 -0.9122 0.0297 O 0 0 0 0 0 0 -1.1399 -2.2122 -0.4156 C 0 0 0 0 0 0 0.0333 -2.8884 -0.4781 C 0 0 0 0 0 0 0.1081 -4.1775 -1.0921 C 0 0 0 0 0 0 0.1346 -5.2205 -1.5957 N 0 0 0 0 0 0 -2.3757 -2.6868 -0.8130 N 0 0 0 0 0 0 0.7976 3.7824 -0.1024 S 0 0 0 0 0 0 -0.9682 4.1614 0.0688 C 0 0 0 0 0 0 -1.1680 5.6645 0.0607 C 0 0 0 0 0 0 -1.1367 6.3905 1.2702 C 0 0 0 0 0 0 -1.3170 7.7874 1.2615 C 0 0 0 0 0 0 -1.5268 8.4634 0.0440 C 0 0 0 0 0 0 -1.5545 7.7426 -1.1655 C 0 0 0 0 0 0 -1.3744 6.3456 -1.1578 C 0 0 0 0 0 0 2.1770 -4.7158 2.4460 H 0 0 0 0 0 0 0.8720 -4.8608 1.3044 H 0 0 0 0 0 0 2.5359 -4.7369 0.7254 H 0 0 0 0 0 0 0.9046 -2.5609 2.1127 H 0 0 0 0 0 0 2.9058 -1.1678 2.2233 H 0 0 0 0 0 0 3.2580 -2.6986 2.9763 H 0 0 0 0 0 0 3.8526 -2.3760 1.3529 H 0 0 0 0 0 0 -3.2007 -2.1070 -0.7401 H 0 0 0 0 0 0 -2.5240 -3.6176 -1.1815 H 0 0 0 0 0 0 -1.5244 3.7014 -0.7490 H 0 0 0 0 0 0 -1.3480 3.7341 0.9978 H 0 0 0 0 0 0 -0.9719 5.8796 2.2081 H 0 0 0 0 0 0 -1.2927 8.3412 2.1890 H 0 0 0 0 0 0 -1.6642 9.5352 0.0376 H 0 0 0 0 0 0 -1.7124 8.2619 -2.0997 H 0 0 0 0 0 0 -1.3925 5.8001 -2.0905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 6 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 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 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 3 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01148705 > 4_S_6_16_2_5 > 12.908 > 9.17778e-05 > 1 > 4_S_6_16_2_5 > 4_S_6_16_2_5 > ZINC01148705-241 $$$$ ZINC01159464 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.5683 1.9972 3.2718 C 0 0 0 0 0 0 0.0371 2.3867 1.9057 C 0 0 0 0 0 0 -1.2135 1.9022 1.4708 C 0 0 0 0 0 0 -1.7262 2.2514 0.2062 C 0 0 0 0 0 0 -0.9633 3.1026 -0.6309 C 0 0 0 0 0 0 0.2893 3.5921 -0.2042 C 0 0 0 0 0 0 0.7901 3.2338 1.0656 C 0 0 0 0 0 0 2.5865 3.9341 1.6809 Br 0 0 0 0 0 0 1.0957 4.5027 -1.1107 C 0 0 0 0 0 0 -2.9553 1.7295 -0.1307 O 0 0 0 0 0 0 -3.5074 2.0706 -1.4030 C 0 0 0 0 0 0 -4.8700 1.3948 -1.5753 C 0 0 0 0 0 0 -5.4771 1.5273 -2.6361 O 0 0 0 0 0 0 -5.3046 0.6780 -0.5249 N 0 0 0 0 0 0 -6.5015 -0.0687 -0.3569 C 0 0 0 0 0 0 -7.6458 0.0857 -1.1755 C 0 0 0 0 0 0 -8.8021 -0.6829 -0.9362 C 0 0 0 0 0 0 -8.8340 -1.6204 0.1210 C 0 0 0 0 0 0 -7.7025 -1.7530 0.9523 C 0 0 0 0 0 0 -6.5459 -0.9852 0.7146 C 0 0 0 0 0 0 -10.0612 -2.4386 0.3966 C 0 0 0 0 0 0 -10.3606 -2.8059 1.5261 O 0 0 0 0 0 0 -10.7671 -2.8084 -0.6639 N 0 0 0 0 0 0 1.5206 1.4754 3.1724 H 0 0 0 0 0 0 0.7273 2.8861 3.8830 H 0 0 0 0 0 0 -0.1236 1.3417 3.8009 H 0 0 0 0 0 0 -1.7923 1.2537 2.1118 H 0 0 0 0 0 0 -1.3201 3.3935 -1.6068 H 0 0 0 0 0 0 2.0633 4.0524 -1.3344 H 0 0 0 0 0 0 0.5837 4.6905 -2.0545 H 0 0 0 0 0 0 1.2699 5.4626 -0.6235 H 0 0 0 0 0 0 -3.6440 3.1497 -1.4881 H 0 0 0 0 0 0 -2.8520 1.7380 -2.2094 H 0 0 0 0 0 0 -4.6381 0.6478 0.2334 H 0 0 0 0 0 0 -7.6664 0.7982 -1.9865 H 0 0 0 0 0 0 -9.6674 -0.5309 -1.5639 H 0 0 0 0 0 0 -7.7242 -2.4508 1.7780 H 0 0 0 0 0 0 -5.6927 -1.1119 1.3650 H 0 0 0 0 0 0 -10.4572 -2.5479 -1.5844 H 0 0 0 0 0 0 -11.5782 -3.3848 -0.5124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01159464 > -19.8511 > 8.59117e-05 > 1 > ZINC01159464-242 $$$$ ZINC01197382 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.5150 0.6825 1.6166 C 0 0 0 0 0 0 -0.6890 1.4271 1.7297 O 0 0 0 0 0 0 -0.6013 2.8036 1.6991 C 0 0 0 0 0 0 0.6092 3.5319 1.6025 C 0 0 0 0 0 0 0.5915 4.9407 1.5786 C 0 0 0 0 0 0 -0.6299 5.6472 1.6364 C 0 0 0 0 0 0 -1.8327 4.9211 1.7489 C 0 0 0 0 0 0 -1.8136 3.5148 1.7755 C 0 0 0 0 0 0 -2.9740 2.8111 1.8770 O 0 0 0 0 0 0 -0.6854 7.1194 1.6347 C 0 0 0 0 0 0 -0.1370 8.0194 0.7757 C 0 0 0 0 0 0 0.5680 7.6584 -0.4656 C 0 0 0 0 0 0 0.7418 6.5189 -0.8900 O 0 0 0 0 0 0 1.0562 8.6678 -1.1907 N 0 0 0 0 0 0 0.9562 9.9745 -0.9320 C 0 0 0 0 0 0 1.4656 10.7717 -1.7172 O 0 0 0 0 0 0 0.2940 10.3453 0.1962 N 0 0 0 0 0 0 -0.2816 9.4601 1.0617 C 0 0 0 0 0 0 -0.8872 9.8630 2.0620 O 0 0 0 0 0 0 0.0782 11.7941 0.4183 C 0 0 0 0 0 0 -1.1960 12.3105 -0.2365 C 0 0 0 0 0 0 -1.1692 12.7854 -1.5652 C 0 0 0 0 0 0 -2.3512 13.2496 -2.1752 C 0 0 0 0 0 0 -3.5639 13.2408 -1.4611 C 0 0 0 0 0 0 -3.5952 12.7673 -0.1361 C 0 0 0 0 0 0 -2.4143 12.3028 0.4757 C 0 0 0 0 0 0 -4.6991 13.6855 -2.0486 F 0 0 0 0 0 0 0.2836 -0.3824 1.6375 H 0 0 0 0 0 0 1.1907 0.8890 2.4477 H 0 0 0 0 0 0 1.0255 0.8902 0.6751 H 0 0 0 0 0 0 1.5649 3.0351 1.5446 H 0 0 0 0 0 0 1.5267 5.4761 1.5060 H 0 0 0 0 0 0 -2.7796 5.4377 1.8099 H 0 0 0 0 0 0 -2.7615 1.8873 1.8698 H 0 0 0 0 0 0 -1.1980 7.5073 2.5044 H 0 0 0 0 0 0 1.5398 8.4161 -2.0379 H 0 0 0 0 0 0 0.0508 12.0355 1.4827 H 0 0 0 0 0 0 0.9224 12.3829 0.0536 H 0 0 0 0 0 0 -0.2432 12.7951 -2.1230 H 0 0 0 0 0 0 -2.3320 13.6136 -3.1916 H 0 0 0 0 0 0 -4.5279 12.7619 0.4080 H 0 0 0 0 0 0 -2.4491 11.9394 1.4933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01197382 > -32.8749 > 6.82497e-05 > 1 > ZINC01197382-243 $$$$ ZINC01205578 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 9.3876 -4.2935 -0.0616 C 0 0 0 0 0 0 9.0065 -3.0743 -0.8319 C 0 0 0 0 0 0 7.8116 -2.6836 -1.3713 C 0 0 0 0 0 0 8.1007 -1.4272 -1.9845 C 0 0 0 0 0 0 9.3644 -1.0698 -1.8305 N 0 0 0 0 0 0 9.9093 -2.0810 -1.1312 N 0 0 0 0 0 0 10.8868 -2.0781 -0.8723 H 0 0 0 0 0 0 7.1692 -0.5230 -2.7357 C 0 0 0 0 0 0 6.4881 -3.4012 -1.3341 C 0 0 0 0 0 0 5.6835 -3.0244 -0.0797 C 0 0 0 0 0 0 4.2935 -3.6576 -0.0864 C 0 0 0 0 0 0 4.1764 -4.8811 -0.1046 O 0 0 0 0 0 0 3.2566 -2.8080 -0.0908 N 0 0 0 0 0 0 1.9528 -3.1818 -0.1381 N 0 0 0 0 0 0 1.0388 -2.3084 -0.4008 C 0 0 0 0 0 0 1.2539 -0.9165 -0.8615 C 0 0 0 0 0 0 2.2194 -0.6314 -1.8558 C 0 0 0 0 0 0 2.4281 0.6859 -2.2994 C 0 0 0 0 0 0 1.6588 1.7364 -1.7703 C 0 0 0 0 0 0 0.6746 1.4661 -0.8013 C 0 0 0 0 0 0 0.4656 0.1465 -0.3486 C 0 0 0 0 0 0 -0.4983 -0.0804 0.5932 O 0 0 0 0 0 0 3.8393 1.0637 -3.6915 Br 0 0 0 0 0 0 9.8509 -5.0325 -0.7153 H 0 0 0 0 0 0 10.0913 -4.0520 0.7348 H 0 0 0 0 0 0 8.5122 -4.7540 0.3968 H 0 0 0 0 0 0 6.3412 -0.2056 -2.1032 H 0 0 0 0 0 0 7.6782 0.3741 -3.0894 H 0 0 0 0 0 0 6.7519 -1.0297 -3.6054 H 0 0 0 0 0 0 6.6337 -4.4823 -1.3593 H 0 0 0 0 0 0 5.9035 -3.1699 -2.2255 H 0 0 0 0 0 0 5.5982 -1.9398 -0.0063 H 0 0 0 0 0 0 6.2089 -3.3569 0.8158 H 0 0 0 0 0 0 3.4252 -1.8145 -0.0853 H 0 0 0 0 0 0 0.0010 -2.6191 -0.2729 H 0 0 0 0 0 0 2.8023 -1.4269 -2.2974 H 0 0 0 0 0 0 1.8216 2.7473 -2.1153 H 0 0 0 0 0 0 0.0853 2.2831 -0.4113 H 0 0 0 0 0 0 -0.9676 0.6904 0.8749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 M END > ZINC01205578 > -0.524583 > 7.17086e-05 > 1 > ZINC01205578-244 $$$$ ZINC01205580 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.2235 10.5619 2.4671 C 0 0 0 0 0 0 4.9135 10.7442 1.0195 C 0 0 0 0 0 0 4.8174 9.8426 -0.0053 C 0 0 0 0 0 0 4.5058 10.6444 -1.1446 C 0 0 0 0 0 0 4.4079 11.9288 -0.8467 N 0 0 0 0 0 0 4.6621 11.9807 0.4726 N 0 0 0 0 0 0 4.6657 12.8579 0.9758 H 0 0 0 0 0 0 4.2921 10.2057 -2.5621 C 0 0 0 0 0 0 5.0003 8.3477 0.0428 C 0 0 0 0 0 0 3.6802 7.6335 0.3844 C 0 0 0 0 0 0 3.8076 6.1088 0.4078 C 0 0 0 0 0 0 4.8895 5.5739 0.6459 O 0 0 0 0 0 0 2.6878 5.4121 0.1625 N 0 0 0 0 0 0 2.6409 4.0595 0.1476 N 0 0 0 0 0 0 1.5124 3.4978 -0.1015 C 0 0 0 0 0 0 1.3384 2.0302 -0.1444 C 0 0 0 0 0 0 0.0431 1.5438 -0.4311 C 0 0 0 0 0 0 -0.2134 0.1620 -0.4917 C 0 0 0 0 0 0 0.8239 -0.7581 -0.2660 C 0 0 0 0 0 0 2.1194 -0.2920 0.0207 C 0 0 0 0 0 0 2.3849 1.0901 0.0833 C 0 0 0 0 0 0 3.6668 1.4661 0.3669 O 0 0 0 0 0 0 -2.0764 -0.4964 -0.9037 Br 0 0 0 0 0 0 6.2687 10.7965 2.6690 H 0 0 0 0 0 0 4.6020 11.2082 3.0868 H 0 0 0 0 0 0 5.0457 9.5322 2.7775 H 0 0 0 0 0 0 3.7212 9.2789 -2.6039 H 0 0 0 0 0 0 3.7468 10.9569 -3.1341 H 0 0 0 0 0 0 5.2457 10.0354 -3.0610 H 0 0 0 0 0 0 5.7615 8.0798 0.7772 H 0 0 0 0 0 0 5.3787 7.9752 -0.9101 H 0 0 0 0 0 0 2.9185 7.9179 -0.3422 H 0 0 0 0 0 0 3.3248 7.9604 1.3617 H 0 0 0 0 0 0 1.8230 5.8966 -0.0239 H 0 0 0 0 0 0 0.6322 4.1142 -0.2925 H 0 0 0 0 0 0 -0.7744 2.2267 -0.6091 H 0 0 0 0 0 0 0.6255 -1.8188 -0.3129 H 0 0 0 0 0 0 2.9182 -0.9987 0.1945 H 0 0 0 0 0 0 3.7709 2.4137 0.3913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 M END > ZINC01205580 > -7.58212 > 0.000110176 > 1 > ZINC01205580-245 $$$$ ZINC01217588 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 11.7160 -1.6938 0.6215 C 0 0 0 0 0 0 10.3932 -2.1763 -0.0126 C 0 0 0 0 0 0 9.9890 -3.4723 0.7224 C 0 0 0 0 0 0 10.6599 -2.5169 -1.4945 C 0 0 0 0 0 0 9.2816 -1.0854 0.1577 C 0 0 1 0 0 0 9.2411 -0.8443 1.2217 H 0 0 0 0 0 0 9.5820 0.2533 -0.5660 C 0 0 0 0 0 0 8.5676 1.3660 -0.2323 C 0 0 0 0 0 0 7.1351 0.8900 -0.2609 C 0 0 0 0 0 0 6.8586 -0.4515 -0.2341 C 0 0 0 0 0 0 5.1547 -0.7657 -0.1696 S 0 0 0 0 0 0 4.7785 0.9450 -0.1638 C 0 0 0 0 0 0 5.9385 1.6965 -0.2506 C 0 0 0 0 0 0 5.8993 3.1960 -0.2758 C 0 0 0 0 0 0 5.0775 3.8580 0.3513 O 0 0 0 0 0 0 6.7358 3.7854 -1.1194 N 0 0 0 0 0 0 3.5156 1.4404 -0.0533 N 0 0 0 0 0 0 2.3303 0.8465 -0.2594 C 0 0 0 0 0 0 2.1698 -0.3308 -0.5790 O 0 0 0 0 0 0 1.1483 1.7397 -0.0094 C 0 0 0 0 0 0 -0.0930 1.1871 0.3604 C 0 0 0 0 0 0 -1.1821 2.0444 0.5738 C 0 0 0 0 0 0 -1.1010 3.3813 0.4393 N 0 0 0 0 0 0 0.0806 3.9121 0.0753 C 0 0 0 0 0 0 1.2305 3.1424 -0.1637 C 0 0 0 0 0 0 7.8553 -1.5636 -0.2167 C 0 0 0 0 0 0 11.5747 -1.3870 1.6586 H 0 0 0 0 0 0 12.4684 -2.4835 0.6195 H 0 0 0 0 0 0 12.1538 -0.8534 0.0843 H 0 0 0 0 0 0 9.1287 -3.9562 0.2596 H 0 0 0 0 0 0 10.7966 -4.2053 0.7140 H 0 0 0 0 0 0 9.7386 -3.2783 1.7662 H 0 0 0 0 0 0 11.0179 -1.6538 -2.0552 H 0 0 0 0 0 0 11.4240 -3.2897 -1.5868 H 0 0 0 0 0 0 9.7702 -2.8926 -1.9988 H 0 0 0 0 0 0 9.5555 0.0816 -1.6423 H 0 0 0 0 0 0 10.5814 0.6205 -0.3398 H 0 0 0 0 0 0 8.7372 2.1869 -0.9251 H 0 0 0 0 0 0 8.7899 1.7584 0.7609 H 0 0 0 0 0 0 7.3349 3.2210 -1.6983 H 0 0 0 0 0 0 6.7059 4.7890 -1.1972 H 0 0 0 0 0 0 3.4524 2.4165 0.2049 H 0 0 0 0 0 0 -0.2053 0.1178 0.4742 H 0 0 0 0 0 0 -2.1449 1.6471 0.8596 H 0 0 0 0 0 0 0.1096 4.9862 -0.0337 H 0 0 0 0 0 0 2.1405 3.6383 -0.4686 H 0 0 0 0 0 0 7.5174 -2.3267 0.4845 H 0 0 0 0 0 0 7.8559 -2.0316 -1.2001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01217588 > 5_S_2_26_7_6 > -43.6246 > 6.25126e-05 > 1 > 5_S_2_26_7_6 > 5_S_2_26_7_6 > ZINC01217588-246 $$$$ ZINC01217589 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 10.0735 -3.4609 -0.9234 C 0 0 0 0 0 0 10.4009 -2.1707 -0.1415 C 0 0 0 0 0 0 11.7813 -1.6839 -0.6337 C 0 0 0 0 0 0 10.5155 -2.5211 1.3577 C 0 0 0 0 0 0 9.3118 -1.0788 -0.4163 C 0 0 2 0 0 0 9.3881 -0.8217 -1.4744 H 0 0 0 0 0 0 9.5319 0.2521 0.3512 C 0 0 0 0 0 0 8.5555 1.3609 -0.0866 C 0 0 0 0 0 0 7.1277 0.8831 -0.1473 C 0 0 0 0 0 0 6.8541 -0.4576 -0.1990 C 0 0 0 0 0 0 5.1489 -0.7715 -0.2235 S 0 0 0 0 0 0 4.7710 0.9384 -0.1469 C 0 0 0 0 0 0 5.9335 1.6908 -0.1523 C 0 0 0 0 0 0 5.9059 3.1912 -0.1268 C 0 0 0 0 0 0 5.0253 3.8397 0.4309 O 0 0 0 0 0 0 6.8388 3.8007 -0.8471 N 0 0 0 0 0 0 3.5050 1.4319 -0.0702 N 0 0 0 0 0 0 2.3266 0.8449 -0.3286 C 0 0 0 0 0 0 2.1742 -0.3269 -0.6716 O 0 0 0 0 0 0 1.1386 1.7374 -0.1056 C 0 0 0 0 0 0 -0.1163 1.1825 0.2112 C 0 0 0 0 0 0 -1.2102 2.0396 0.4005 C 0 0 0 0 0 0 -1.1211 3.3783 0.2911 N 0 0 0 0 0 0 0.0739 3.9113 -0.0224 C 0 0 0 0 0 0 1.2296 3.1421 -0.2336 C 0 0 0 0 0 0 7.8529 -1.5688 -0.2147 C 0 0 0 0 0 0 9.9374 -3.2603 -1.9869 H 0 0 0 0 0 0 10.8731 -4.1972 -0.8325 H 0 0 0 0 0 0 9.1663 -3.9434 -0.5589 H 0 0 0 0 0 0 12.1598 -0.8457 -0.0500 H 0 0 0 0 0 0 12.5303 -2.4731 -0.5573 H 0 0 0 0 0 0 11.7477 -1.3725 -1.6784 H 0 0 0 0 0 0 9.5789 -2.8972 1.7679 H 0 0 0 0 0 0 11.2652 -3.2960 1.5224 H 0 0 0 0 0 0 10.8161 -1.6619 1.9570 H 0 0 0 0 0 0 9.3897 0.0737 1.4175 H 0 0 0 0 0 0 10.5488 0.6225 0.2355 H 0 0 0 0 0 0 8.8607 1.7222 -1.0687 H 0 0 0 0 0 0 8.6523 2.2035 0.5993 H 0 0 0 0 0 0 7.5003 3.2509 -1.3688 H 0 0 0 0 0 0 6.8257 4.8068 -0.8903 H 0 0 0 0 0 0 3.4339 2.4033 0.2042 H 0 0 0 0 0 0 -0.2352 0.1118 0.3032 H 0 0 0 0 0 0 -2.1834 1.6405 0.6457 H 0 0 0 0 0 0 0.1094 4.9870 -0.1125 H 0 0 0 0 0 0 2.1511 3.6401 -0.4981 H 0 0 0 0 0 0 7.7623 -2.1101 0.7259 H 0 0 0 0 0 0 7.5826 -2.2768 -0.9985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01217589 > 5_R_2_26_7_6 > -44.3679 > 9.74156e-05 > 1 > 5_R_2_26_7_6 > 5_R_2_26_7_6 > ZINC01217589-247 $$$$ ZINC01223406 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.4237 -1.4432 -0.8378 C 0 0 0 0 0 0 0.7326 -2.2461 -0.8153 C 0 0 0 0 0 0 1.4492 -2.4141 0.3847 C 0 0 0 0 0 0 1.0081 -1.7783 1.5623 C 0 0 0 0 0 0 -0.1498 -0.9721 1.5470 C 0 0 0 0 0 0 -0.8669 -0.8064 0.3378 C 0 0 0 0 0 0 -0.5014 -0.3816 2.7869 N 0 0 0 0 0 0 -1.5201 0.4261 3.1213 C 0 0 0 0 0 0 -2.3844 0.8159 2.3403 O 0 0 0 0 0 0 -1.5920 0.8802 4.5793 C 0 0 0 0 0 0 -0.2500 0.2638 5.6517 S 0 0 0 0 0 0 -0.7568 1.0255 7.1501 C 0 0 0 0 0 0 -1.8134 1.8072 7.3813 N 0 0 0 0 0 0 -1.7553 2.1242 8.7192 N 0 0 0 0 0 0 -0.6480 1.5382 9.1848 C 0 0 0 0 0 0 0.0055 0.8026 8.2490 O 0 0 0 0 0 0 -0.1743 1.4891 10.6043 C 0 0 0 0 0 0 -0.9801 0.4752 11.4395 C 0 0 0 0 0 0 -0.4819 0.4135 12.8941 C 0 0 0 0 0 0 -0.4920 1.8053 13.5467 C 0 0 0 0 0 0 0.3277 2.8123 12.7239 C 0 0 0 0 0 0 -0.1711 2.8804 11.2700 C 0 0 0 0 0 0 1.7001 -1.9379 2.7312 O 0 0 0 0 0 0 -0.9753 -1.3129 -1.7579 H 0 0 0 0 0 0 1.0689 -2.7326 -1.7195 H 0 0 0 0 0 0 2.3343 -3.0325 0.3885 H 0 0 0 0 0 0 -1.7568 -0.1985 0.2844 H 0 0 0 0 0 0 0.1369 -0.6204 3.5359 H 0 0 0 0 0 0 -1.5892 1.9706 4.5957 H 0 0 0 0 0 0 -2.5509 0.5592 4.9876 H 0 0 0 0 0 0 0.8596 1.1420 10.5741 H 0 0 0 0 0 0 -2.0359 0.7508 11.4259 H 0 0 0 0 0 0 -0.9159 -0.5143 10.9850 H 0 0 0 0 0 0 0.5293 0.0047 12.9191 H 0 0 0 0 0 0 -1.1042 -0.2718 13.4710 H 0 0 0 0 0 0 -0.0960 1.7436 14.5613 H 0 0 0 0 0 0 -1.5200 2.1590 13.6402 H 0 0 0 0 0 0 1.3807 2.5273 12.7388 H 0 0 0 0 0 0 0.2707 3.8004 13.1825 H 0 0 0 0 0 0 0.4534 3.5659 10.6958 H 0 0 0 0 0 0 -1.1794 3.2974 11.2517 H 0 0 0 0 0 0 2.4588 -2.4934 2.6405 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 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 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC01223406 > -21.1113 > 0.000136562 > 1 > ZINC01223406-248 $$$$ ZINC01223586 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.4143 7.1912 -2.2171 C 0 0 0 0 0 0 -5.2426 6.1808 -1.0942 C 0 0 0 0 0 0 -5.1125 4.8326 -1.2063 C 0 0 0 0 0 0 -4.9427 3.9432 0.0359 C 0 0 2 0 0 0 -5.7896 3.2586 0.0337 H 0 0 0 0 0 0 -5.1192 4.7571 1.3093 C 0 0 0 0 0 0 -5.2611 6.0998 1.2933 C 0 0 0 0 0 0 -5.2592 6.8179 0.1254 O 0 0 0 0 0 0 -5.4245 6.9131 2.3984 N 0 0 0 0 0 0 -5.1713 4.0226 2.5348 C 0 0 0 0 0 0 -5.2204 3.4590 3.5452 N 0 0 0 0 0 0 -3.6191 3.1631 0.0481 C 0 0 0 0 0 0 -2.4033 3.8710 -0.0373 C 0 0 0 0 0 0 -1.1929 3.1567 -0.0429 C 0 0 0 0 0 0 0.0367 3.8390 -0.1308 C 0 0 0 0 0 0 1.2432 3.1143 -0.1380 C 0 0 0 0 0 0 1.2257 1.7013 -0.0574 C 0 0 0 0 0 0 -0.0140 1.0410 0.0293 C 0 0 0 0 0 0 -1.2339 1.7429 0.0388 C 0 0 0 0 0 0 -2.3975 1.0703 0.1219 N 0 0 0 0 0 0 -3.5588 1.7493 0.1313 C 0 0 0 0 0 0 -4.9979 0.8022 0.2541 Cl 0 0 0 0 0 0 2.3524 0.9094 -0.0581 O 0 0 0 0 0 0 3.6199 1.5446 -0.1366 C 0 0 0 0 0 0 -5.1357 4.1502 -2.5388 C 0 0 0 0 0 0 -4.9168 4.7036 -3.6176 O 0 0 0 0 0 0 -5.3928 2.8330 -2.4384 O 0 0 0 0 0 0 -5.3956 2.0281 -3.6047 C 0 0 0 0 0 0 -5.5847 8.1914 -1.8179 H 0 0 0 0 0 0 -4.5207 7.2273 -2.8408 H 0 0 0 0 0 0 -6.2675 6.9326 -2.8448 H 0 0 0 0 0 0 -5.4824 6.5618 3.3463 H 0 0 0 0 0 0 -5.5533 7.9108 2.2955 H 0 0 0 0 0 0 -2.4008 4.9495 -0.1022 H 0 0 0 0 0 0 0.0627 4.9169 -0.1937 H 0 0 0 0 0 0 2.1701 3.6648 -0.2065 H 0 0 0 0 0 0 -0.0350 -0.0355 0.0920 H 0 0 0 0 0 0 3.7869 2.2070 0.7138 H 0 0 0 0 0 0 4.4031 0.7868 -0.1226 H 0 0 0 0 0 0 3.7252 2.1104 -1.0633 H 0 0 0 0 0 0 -6.1536 2.3692 -4.3110 H 0 0 0 0 0 0 -4.4227 2.0552 -4.0971 H 0 0 0 0 0 0 -5.6151 0.9936 -3.3407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 3 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01223586 > 4_S_12_3_6_5 > 22.4629 > 0.00010516 > 1 > 4_S_12_3_6_5 > 4_S_12_3_6_5 > ZINC01223586-249 $$$$ ZINC01223587 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.5615 -8.3362 -2.3585 C 0 0 0 0 0 0 0.7694 -7.7169 -1.2181 C 0 0 0 0 0 0 -0.3508 -6.9525 -1.3075 C 0 0 0 0 0 0 -1.0366 -6.3950 -0.0499 C 0 0 1 0 0 0 -2.0442 -6.8078 -0.0487 H 0 0 0 0 0 0 -0.3957 -6.9609 1.2088 C 0 0 0 0 0 0 0.7127 -7.7311 1.1701 C 0 0 0 0 0 0 1.3317 -8.0568 -0.0091 O 0 0 0 0 0 0 1.3576 -8.2827 2.2605 N 0 0 0 0 0 0 -1.0527 -6.6721 2.4453 C 0 0 0 0 0 0 -1.5605 -6.4597 3.4642 N 0 0 0 0 0 0 -1.0831 -4.8596 -0.0134 C 0 0 0 0 0 0 0.1217 -4.1333 -0.0994 C 0 0 0 0 0 0 0.0781 -2.7285 -0.0827 C 0 0 0 0 0 0 1.2671 -1.9777 -0.1706 C 0 0 0 0 0 0 1.2124 -0.5714 -0.1555 C 0 0 0 0 0 0 -0.0338 0.0918 -0.0525 C 0 0 0 0 0 0 -1.2083 -0.6784 0.0337 C 0 0 0 0 0 0 -1.1801 -2.0856 0.0211 C 0 0 0 0 0 0 -2.3289 -2.7832 0.1046 N 0 0 0 0 0 0 -2.2926 -4.1279 0.0928 C 0 0 0 0 0 0 -3.8141 -4.9355 0.2179 Cl 0 0 0 0 0 0 -0.1855 1.4604 -0.0306 O 0 0 0 0 0 0 0.9805 2.2670 -0.1080 C 0 0 0 0 0 0 -0.9730 -6.6239 -2.6291 C 0 0 0 0 0 0 -0.3930 -6.6816 -3.7146 O 0 0 0 0 0 0 -2.2503 -6.2170 -2.5100 O 0 0 0 0 0 0 -2.9685 -5.8142 -3.6633 C 0 0 0 0 0 0 2.3600 -8.9729 -1.9768 H 0 0 0 0 0 0 0.9181 -8.9499 -2.9896 H 0 0 0 0 0 0 2.0171 -7.5607 -2.9747 H 0 0 0 0 0 0 1.0311 -8.1791 3.2134 H 0 0 0 0 0 0 2.1691 -8.8740 2.1406 H 0 0 0 0 0 0 1.0675 -4.6490 -0.1814 H 0 0 0 0 0 0 2.2238 -2.4725 -0.2504 H 0 0 0 0 0 0 2.1404 -0.0228 -0.2246 H 0 0 0 0 0 0 -2.1613 -0.1799 0.1133 H 0 0 0 0 0 0 1.6497 2.0816 0.7332 H 0 0 0 0 0 0 1.5181 2.1014 -1.0426 H 0 0 0 0 0 0 0.6933 3.3179 -0.0749 H 0 0 0 0 0 0 -3.9783 -5.5129 -3.3848 H 0 0 0 0 0 0 -2.4813 -4.9669 -4.1474 H 0 0 0 0 0 0 -3.0412 -6.6317 -4.3817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 3 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01223587 > 4_R_12_3_6_5 > 22.4629 > 8.43226e-05 > 1 > 4_R_12_3_6_5 > 4_R_12_3_6_5 > ZINC01223587-250 $$$$ ZINC01248214 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.3646 4.4847 -2.5987 C 0 0 0 0 0 0 4.6942 5.1078 -1.2535 C 0 0 0 0 0 0 5.3586 6.3510 -1.2197 C 0 0 0 0 0 0 5.6766 6.9730 0.0052 C 0 0 0 0 0 0 5.3310 6.3339 1.2208 C 0 0 0 0 0 0 4.6667 5.0907 1.1869 C 0 0 0 0 0 0 4.3487 4.4687 -0.0380 C 0 0 0 0 0 0 3.6335 3.1265 -0.0110 C 0 0 0 0 0 0 1.8369 3.3906 -0.0683 S 0 0 0 0 0 0 1.3029 1.7172 -0.0132 C 0 0 0 0 0 0 0.0106 1.3990 -0.0015 N 0 0 0 0 0 0 -0.7669 2.0432 -0.0199 H 0 0 0 0 0 0 -0.1247 0.0549 0.0407 N 0 0 0 0 0 0 1.1437 -0.3507 0.0515 C 0 0 0 0 0 0 2.0828 0.6423 0.0185 N 0 0 0 0 0 0 5.6607 6.9570 2.5659 C 0 0 0 0 0 0 6.3918 8.3152 -0.0218 C 0 0 0 0 0 0 8.1884 8.0511 0.0354 S 0 0 0 0 0 0 8.7224 9.7244 -0.0196 C 0 0 0 0 0 0 10.0147 10.0426 -0.0314 N 0 0 0 0 0 0 10.7922 9.3984 -0.0130 H 0 0 0 0 0 0 10.1500 11.3867 -0.0735 N 0 0 0 0 0 0 8.8817 11.7924 -0.0843 C 0 0 0 0 0 0 7.9425 10.7993 -0.0513 N 0 0 0 0 0 0 3.3075 4.2240 -2.6538 H 0 0 0 0 0 0 4.5779 5.1714 -3.4180 H 0 0 0 0 0 0 4.9558 3.5824 -2.7554 H 0 0 0 0 0 0 5.6307 6.8380 -2.1448 H 0 0 0 0 0 0 4.3945 4.6037 2.1121 H 0 0 0 0 0 0 3.8904 2.5874 0.9017 H 0 0 0 0 0 0 3.9494 2.4973 -0.8428 H 0 0 0 0 0 0 1.4026 -1.3995 0.0839 H 0 0 0 0 0 0 6.7177 7.2179 2.6209 H 0 0 0 0 0 0 5.0693 7.8591 2.7227 H 0 0 0 0 0 0 5.4475 6.2702 3.3852 H 0 0 0 0 0 0 6.1348 8.8543 -0.9344 H 0 0 0 0 0 0 6.0760 8.9444 0.8101 H 0 0 0 0 0 0 8.6228 12.8411 -0.1167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 M END > ZINC01248214 > -10.3672 > 0.000171999 > 1 > ZINC01248214-251 $$$$ ZINC01263962 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.9068 3.8406 -1.4226 C 0 0 0 0 0 0 -0.2543 3.0085 -1.9548 C 0 0 0 0 0 0 -1.0026 3.4427 -2.9821 C 0 0 0 0 0 0 -2.0925 2.6376 -3.4717 C 0 0 0 0 0 0 -2.3577 1.4321 -2.9159 C 0 0 0 0 0 0 -1.5871 0.9668 -1.7465 C 0 0 0 0 0 0 -1.8659 -0.0810 -1.1547 O 0 0 0 0 0 0 -0.5472 1.7609 -1.3339 N 0 0 0 0 0 0 0.2678 1.2863 -0.1937 C 0 0 0 0 0 0 -0.4360 1.5149 1.1588 C 0 0 1 0 0 0 -1.4357 1.0764 1.1639 H 0 0 0 0 0 0 0.3489 0.9916 2.3596 C 0 0 0 0 0 0 -0.1450 1.8509 3.5151 C 0 0 0 0 0 0 -0.8812 3.0080 2.8349 C 0 0 0 0 0 0 -0.5413 2.8958 1.4607 O 0 0 0 0 0 0 -3.4837 0.5448 -3.4439 C 0 0 1 0 0 0 -4.1409 0.3207 -2.6022 H 0 0 0 0 0 0 -4.3281 1.2916 -4.4612 C 0 0 0 0 0 0 -3.9767 2.5083 -4.9312 C 0 0 0 0 0 0 -2.8380 3.1481 -4.5092 O 0 0 0 0 0 0 -4.6762 3.2546 -5.8604 N 0 0 0 0 0 0 -5.5326 0.6456 -4.8772 C 0 0 0 0 0 0 -6.5293 0.1639 -5.2207 N 0 0 0 0 0 0 -2.9699 -0.7429 -4.0227 C 0 0 0 0 0 0 -3.1748 -2.0121 -3.5443 C 0 0 0 0 0 0 -2.5437 -3.0180 -4.3324 C 0 0 0 0 0 0 -1.8616 -2.5026 -5.4027 C 0 0 0 0 0 0 -1.9769 -0.7666 -5.4613 S 0 0 0 0 0 0 1.8615 3.3778 -1.6737 H 0 0 0 0 0 0 0.9025 4.8385 -1.8622 H 0 0 0 0 0 0 0.8489 3.9757 -0.3428 H 0 0 0 0 0 0 -0.7905 4.3910 -3.4552 H 0 0 0 0 0 0 0.4598 0.2182 -0.3129 H 0 0 0 0 0 0 1.2655 1.7177 -0.1759 H 0 0 0 0 0 0 0.1946 -0.0751 2.5254 H 0 0 0 0 0 0 1.4170 1.1581 2.2141 H 0 0 0 0 0 0 -0.8200 1.2981 4.1694 H 0 0 0 0 0 0 0.6906 2.2075 4.1182 H 0 0 0 0 0 0 -1.9608 2.8976 2.9485 H 0 0 0 0 0 0 -0.5949 3.9817 3.2334 H 0 0 0 0 0 0 -5.5133 2.9217 -6.3218 H 0 0 0 0 0 0 -4.3191 4.1410 -6.1895 H 0 0 0 0 0 0 -3.7466 -2.2508 -2.6587 H 0 0 0 0 0 0 -2.6115 -4.0682 -4.0868 H 0 0 0 0 0 0 -1.2980 -3.0318 -6.1576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 3 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC01263962 > 10_R_15_9_12_11 > 16_R_24_5_18_17 > 58.5852 > 9.7956e-05 > 1 > 10_R_15_9_12_11 > 16_R_24_5_18_17 > 10_R_15_9_12_11 > 16_R_24_5_18_17 > ZINC01263962-252 $$$$ ZINC01287015 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 5.5787 2.7483 2.7003 C 0 0 0 0 0 0 4.3192 1.9391 2.4691 C 0 0 0 0 0 0 3.0614 2.5762 2.4541 C 0 0 0 0 0 0 1.8907 1.8224 2.2423 C 0 0 0 0 0 0 1.9717 0.4310 2.0425 C 0 0 0 0 0 0 3.2281 -0.2096 2.0644 C 0 0 0 0 0 0 4.3989 0.5444 2.2768 C 0 0 0 0 0 0 0.4831 -0.4813 1.7788 S 0 0 0 0 0 0 0.9280 -1.9916 0.8522 C 0 0 0 0 0 0 -0.2615 -2.7375 0.2422 C 0 0 0 0 0 0 -0.0499 -3.6785 -0.5170 O 0 0 0 0 0 0 -1.4798 -2.2760 0.5720 N 0 0 0 0 0 0 -2.7563 -2.6794 0.1388 C 0 0 0 0 0 0 -3.0017 -3.9420 -0.3187 C 0 0 0 0 0 0 -4.3270 -4.3410 -0.7740 C 0 0 0 0 0 0 -4.6355 -5.4527 -1.1942 O 0 0 0 0 0 0 -5.2895 -3.3460 -0.7066 N 0 0 0 0 0 0 -6.2168 -3.5800 -1.0224 H 0 0 0 0 0 0 -5.0852 -2.0590 -0.2442 C 0 0 0 0 0 0 -6.0274 -1.2694 -0.2405 O 0 0 0 0 0 0 -3.7842 -1.7293 0.2065 N 0 0 0 0 0 0 -3.6176 -0.3743 0.7045 C 0 0 0 0 0 0 -3.3868 0.6874 -0.3958 C 0 0 0 0 0 0 -3.2509 2.0826 0.2291 C 0 0 0 0 0 0 -2.1766 0.3804 -1.2942 C 0 0 0 0 0 0 6.4315 2.2964 2.1928 H 0 0 0 0 0 0 5.4642 3.7648 2.3223 H 0 0 0 0 0 0 5.8016 2.8013 3.7662 H 0 0 0 0 0 0 2.9878 3.6435 2.6057 H 0 0 0 0 0 0 0.9293 2.3145 2.2312 H 0 0 0 0 0 0 3.3111 -1.2765 1.9283 H 0 0 0 0 0 0 5.3576 0.0463 2.2941 H 0 0 0 0 0 0 1.6063 -1.7206 0.0424 H 0 0 0 0 0 0 1.4654 -2.6754 1.5092 H 0 0 0 0 0 0 -1.4515 -1.4402 1.1390 H 0 0 0 0 0 0 -2.2403 -4.7051 -0.3566 H 0 0 0 0 0 0 -4.5032 -0.1418 1.3008 H 0 0 0 0 0 0 -2.8032 -0.3861 1.4265 H 0 0 0 0 0 0 -4.2707 0.7072 -1.0358 H 0 0 0 0 0 0 -2.3790 2.1441 0.8815 H 0 0 0 0 0 0 -3.1471 2.8503 -0.5384 H 0 0 0 0 0 0 -4.1302 2.3340 0.8234 H 0 0 0 0 0 0 -2.0561 1.1460 -2.0612 H 0 0 0 0 0 0 -1.2507 0.3430 -0.7204 H 0 0 0 0 0 0 -2.2912 -0.5720 -1.8123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 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 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01287015 > -29.4564 > 0.000124032 > 1 > ZINC01287015-253 $$$$ ZINC01287026 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.2199 1.9973 1.9537 C 0 0 0 0 0 0 4.5573 2.0835 3.1935 C 0 0 0 0 0 0 3.9228 3.2820 3.5754 C 0 0 0 0 0 0 3.9481 4.4003 2.7130 C 0 0 0 0 0 0 4.6054 4.3074 1.4705 C 0 0 0 0 0 0 5.2429 3.1101 1.0911 C 0 0 0 0 0 0 3.1725 5.9332 3.1413 S 0 0 0 0 0 0 2.6140 5.8620 4.8795 C 0 0 0 0 0 0 1.3138 5.0845 5.0998 C 0 0 0 0 0 0 1.0350 4.6782 6.2242 O 0 0 0 0 0 0 0.5609 4.8690 4.0090 N 0 0 0 0 0 0 -0.6537 4.1699 3.8984 C 0 0 0 0 0 0 -1.5929 4.2688 4.8833 C 0 0 0 0 0 0 -2.8892 3.6189 4.7667 C 0 0 0 0 0 0 -3.7836 3.6464 5.6074 O 0 0 0 0 0 0 -3.0869 2.9356 3.5793 N 0 0 0 0 0 0 -3.9788 2.4858 3.4504 H 0 0 0 0 0 0 -2.1729 2.8274 2.5468 C 0 0 0 0 0 0 -2.5097 2.2123 1.5384 O 0 0 0 0 0 0 -0.9019 3.4373 2.7242 N 0 0 0 0 0 0 0.0837 3.2270 1.6614 C 0 0 0 0 0 0 0.4761 1.7515 1.4033 C 0 0 0 0 0 0 1.6565 1.6740 0.4217 C 0 0 0 0 0 0 1.3494 2.4245 -0.8861 C 0 0 0 0 0 0 0.9565 3.8887 -0.6205 C 0 0 0 0 0 0 -0.2327 3.9795 0.3508 C 0 0 0 0 0 0 5.7077 1.0774 1.6635 H 0 0 0 0 0 0 4.5376 1.2292 3.8548 H 0 0 0 0 0 0 3.4275 3.3165 4.5326 H 0 0 0 0 0 0 4.6263 5.1596 0.8068 H 0 0 0 0 0 0 5.7483 3.0460 0.1383 H 0 0 0 0 0 0 2.4501 6.8824 5.2261 H 0 0 0 0 0 0 3.4054 5.4487 5.5053 H 0 0 0 0 0 0 0.9833 5.1722 3.1422 H 0 0 0 0 0 0 -1.4248 4.8490 5.7787 H 0 0 0 0 0 0 1.0066 3.6657 2.0275 H 0 0 0 0 0 0 -0.3518 1.1796 0.9859 H 0 0 0 0 0 0 0.7470 1.2650 2.3411 H 0 0 0 0 0 0 1.8940 0.6315 0.2073 H 0 0 0 0 0 0 2.5442 2.1010 0.8862 H 0 0 0 0 0 0 2.2163 2.3869 -1.5468 H 0 0 0 0 0 0 0.5388 1.9195 -1.4139 H 0 0 0 0 0 0 1.8111 4.4273 -0.2082 H 0 0 0 0 0 0 0.7060 4.3823 -1.5602 H 0 0 0 0 0 0 -0.4554 5.0264 0.5599 H 0 0 0 0 0 0 -1.1189 3.5654 -0.1311 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01287026 > -13.9277 > 0.000105083 > 1 > ZINC01287026-254 $$$$ ZINC01287224 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.4565 10.0735 -2.6317 C 0 0 0 0 0 0 0.5486 11.4144 -3.0533 C 0 0 0 0 0 0 -0.2744 11.8847 -4.0929 C 0 0 0 0 0 0 -1.1904 11.0148 -4.7122 C 0 0 0 0 0 0 -1.2839 9.6736 -4.2920 C 0 0 0 0 0 0 -0.4617 9.1965 -3.2507 C 0 0 0 0 0 0 -0.5727 7.9128 -2.8711 N 0 0 0 0 0 0 0.1567 7.1992 -1.8379 C 0 0 0 0 0 0 -0.2870 5.7390 -1.7391 C 0 0 0 0 0 0 -1.1745 5.3275 -2.4871 O 0 0 0 0 0 0 0.3583 4.9866 -0.8349 N 0 0 0 0 0 0 0.1670 3.6224 -0.5422 C 0 0 0 0 0 0 -1.0903 3.0905 -0.5477 C 0 0 0 0 0 0 -1.3312 1.6970 -0.2072 C 0 0 0 0 0 0 -2.4258 1.1411 -0.1911 O 0 0 0 0 0 0 -0.1960 0.9820 0.1312 N 0 0 0 0 0 0 -0.3194 0.0131 0.3774 H 0 0 0 0 0 0 1.0930 1.4810 0.1665 C 0 0 0 0 0 0 1.9970 0.7208 0.5032 O 0 0 0 0 0 0 1.2850 2.8441 -0.1889 N 0 0 0 0 0 0 2.6667 3.3313 -0.1916 C 0 0 0 0 0 0 3.5927 2.6570 -1.2320 C 0 0 0 0 0 0 4.9497 3.3786 -1.2937 C 0 0 0 0 0 0 5.6072 3.4491 0.0963 C 0 0 0 0 0 0 4.6829 4.1191 1.1288 C 0 0 0 0 0 0 3.3229 3.4046 1.2068 C 0 0 0 0 0 0 -0.1847 13.1729 -4.4967 F 0 0 0 0 0 0 1.0966 9.7328 -1.8325 H 0 0 0 0 0 0 1.2497 12.0860 -2.5813 H 0 0 0 0 0 0 -1.8201 11.3798 -5.5096 H 0 0 0 0 0 0 -1.9920 9.0178 -4.7772 H 0 0 0 0 0 0 -1.2444 7.3067 -3.3361 H 0 0 0 0 0 0 -0.0057 7.6878 -0.8761 H 0 0 0 0 0 0 1.2246 7.2354 -2.0585 H 0 0 0 0 0 0 1.1301 5.4282 -0.3626 H 0 0 0 0 0 0 -1.9622 3.6813 -0.7871 H 0 0 0 0 0 0 2.6141 4.3619 -0.5262 H 0 0 0 0 0 0 3.7699 1.6094 -0.9896 H 0 0 0 0 0 0 3.1247 2.6699 -2.2172 H 0 0 0 0 0 0 4.8152 4.3864 -1.6884 H 0 0 0 0 0 0 5.6109 2.8624 -1.9909 H 0 0 0 0 0 0 6.5507 3.9928 0.0337 H 0 0 0 0 0 0 5.8570 2.4411 0.4316 H 0 0 0 0 0 0 4.5364 5.1668 0.8636 H 0 0 0 0 0 0 5.1594 4.1148 2.1099 H 0 0 0 0 0 0 2.6705 3.9310 1.9044 H 0 0 0 0 0 0 3.4762 2.4085 1.6222 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01287224 > -24.8131 > 0.000120413 > 1 > ZINC01287224-255 $$$$ ZINC01315272 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.9004 -2.2419 -0.4063 C 0 0 0 0 0 0 6.7002 -1.5325 0.2317 C 0 0 0 0 0 0 6.0261 -0.5369 -0.7230 C 0 0 0 0 0 0 4.8301 0.1473 -0.0825 C 0 0 0 0 0 0 3.5490 -0.4163 -0.2481 C 0 0 0 0 0 0 2.3925 0.1816 0.3008 C 0 0 0 0 0 0 2.5689 1.3563 1.0800 C 0 0 0 0 0 0 3.8467 1.9236 1.2523 C 0 0 0 0 0 0 4.9932 1.3301 0.6712 C 0 0 0 0 0 0 6.2704 1.8342 0.8063 O 0 0 0 0 0 0 6.4505 3.0156 1.5732 C 0 0 0 0 0 0 1.5113 1.9618 1.6996 O 0 0 0 0 0 0 1.0587 -0.4259 0.0487 C 0 0 0 0 0 0 0.6142 -0.9079 -1.2036 C 0 0 0 0 0 0 -0.6542 -1.5047 -1.2248 C 0 0 0 0 0 0 -1.4249 -1.5922 -0.1245 N 0 0 0 0 0 0 -0.9196 -1.0801 0.9737 C 0 0 0 0 0 0 0.2528 -0.5017 1.1356 N 0 0 0 0 0 0 -1.7031 -1.1436 2.0750 N 0 0 0 0 0 0 1.3712 -0.7868 -2.4368 C 0 0 0 0 0 0 1.7606 -1.8062 -3.2050 N 0 0 0 0 0 0 2.4774 -1.3876 -4.3282 C 0 0 0 0 0 0 2.6135 -0.0241 -4.4041 C 0 0 0 0 0 0 1.8435 0.7867 -3.0684 S 0 0 0 0 0 0 2.9997 -2.4059 -5.2901 C 0 0 0 0 0 0 8.6655 -1.5261 -0.7089 H 0 0 0 0 0 0 8.3581 -2.9388 0.2962 H 0 0 0 0 0 0 7.6017 -2.8081 -1.2890 H 0 0 0 0 0 0 7.0272 -1.0072 1.1303 H 0 0 0 0 0 0 5.9725 -2.2766 0.5577 H 0 0 0 0 0 0 5.6992 -1.0501 -1.6284 H 0 0 0 0 0 0 6.7434 0.2167 -1.0507 H 0 0 0 0 0 0 3.4487 -1.3264 -0.8214 H 0 0 0 0 0 0 3.9185 2.8192 1.8494 H 0 0 0 0 0 0 6.1389 2.8702 2.6084 H 0 0 0 0 0 0 7.5077 3.2804 1.5821 H 0 0 0 0 0 0 5.9040 3.8567 1.1446 H 0 0 0 0 0 0 0.7827 1.3463 1.7590 H 0 0 0 0 0 0 -1.0701 -1.9009 -2.1397 H 0 0 0 0 0 0 -1.2461 -1.0212 2.9626 H 0 0 0 0 0 0 -2.4846 -1.7758 2.0247 H 0 0 0 0 0 0 3.1161 0.5559 -5.1633 H 0 0 0 0 0 0 3.6717 -3.1056 -4.7930 H 0 0 0 0 0 0 2.1860 -2.9843 -5.7279 H 0 0 0 0 0 0 3.5517 -1.9412 -6.1069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01315272 > -104.966 > 6.75999e-05 > 1 > ZINC01315272-256 $$$$ ZINC01331337 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -9.8232 -2.2981 -0.9992 C 0 0 0 0 0 0 -9.7293 -0.7673 -1.0508 C 0 0 0 0 0 0 -8.6147 -0.2210 -0.1700 C 0 0 0 0 0 0 -8.8043 0.1308 1.1822 C 0 0 0 0 0 0 -7.8184 0.6150 1.9586 N 0 0 0 0 0 0 -6.5811 0.7826 1.4562 C 0 0 0 0 0 0 -6.2762 0.4689 0.1273 N 0 0 0 0 0 0 -7.3061 -0.0372 -0.6888 C 0 0 0 0 0 0 -6.7908 -0.2640 -1.9023 N 0 0 0 0 0 0 -5.4504 0.0921 -1.8671 N 0 0 0 0 0 0 -5.1489 0.5312 -0.6413 C 0 0 0 0 0 0 -3.5621 1.1048 -0.1126 S 0 0 0 0 0 0 -2.5883 0.6129 -1.5782 C 0 0 0 0 0 0 -1.0955 0.9278 -1.4857 C 0 0 0 0 0 0 -0.3134 0.3183 -2.2102 O 0 0 0 0 0 0 -0.7389 1.8717 -0.5968 N 0 0 0 0 0 0 0.5456 2.3894 -0.2764 C 0 0 0 0 0 0 0.6582 3.1390 0.9147 C 0 0 0 0 0 0 1.8934 3.6984 1.2955 C 0 0 0 0 0 0 3.0287 3.5186 0.4836 C 0 0 0 0 0 0 2.9250 2.7816 -0.7108 C 0 0 0 0 0 0 1.6905 2.2215 -1.0931 C 0 0 0 0 0 0 -5.6746 1.2649 2.3137 N 0 0 0 0 0 0 -10.1510 -0.0100 1.8684 C 0 0 0 0 0 0 -8.8941 -2.7578 -1.3391 H 0 0 0 0 0 0 -10.0214 -2.6549 0.0115 H 0 0 0 0 0 0 -10.6247 -2.6603 -1.6434 H 0 0 0 0 0 0 -10.6824 -0.3210 -0.7688 H 0 0 0 0 0 0 -9.5494 -0.4508 -2.0793 H 0 0 0 0 0 0 -2.9849 1.1126 -2.4626 H 0 0 0 0 0 0 -2.7055 -0.4596 -1.7395 H 0 0 0 0 0 0 -1.5088 2.2156 -0.0428 H 0 0 0 0 0 0 -0.2012 3.2883 1.5517 H 0 0 0 0 0 0 1.9701 4.2661 2.2114 H 0 0 0 0 0 0 3.9772 3.9470 0.7743 H 0 0 0 0 0 0 3.7929 2.6452 -1.3394 H 0 0 0 0 0 0 1.6479 1.6725 -2.0216 H 0 0 0 0 0 0 -5.9391 1.4554 3.2688 H 0 0 0 0 0 0 -4.7070 1.4038 2.0591 H 0 0 0 0 0 0 -10.5402 -1.0213 1.7535 H 0 0 0 0 0 0 -10.0755 0.1964 2.9369 H 0 0 0 0 0 0 -10.8692 0.6908 1.4429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 11 1 0 0 0 7 8 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 12 13 1 0 0 0 13 14 1 0 0 0 13 30 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 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01331337 > -5.33824 > 0.000116162 > 1 > ZINC01331337-257 $$$$ ZINC01410375 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -7.5139 4.5786 -0.8405 C 0 0 0 0 0 0 -7.6141 3.0568 -0.7049 C 0 0 0 0 0 0 -6.3101 2.5026 -0.7047 O 0 0 0 0 0 0 -6.1572 1.1689 -0.5974 C 0 0 0 0 0 0 -7.0998 0.3822 -0.4928 O 0 0 0 0 0 0 -4.7273 0.7419 -0.6166 C 0 0 0 0 0 0 -4.4133 -0.6324 -0.5212 C 0 0 0 0 0 0 -3.0734 -1.0671 -0.5385 C 0 0 0 0 0 0 -2.0204 -0.1380 -0.6549 C 0 0 0 0 0 0 -2.3288 1.2380 -0.7446 C 0 0 0 0 0 0 -3.6682 1.6739 -0.7282 C 0 0 0 0 0 0 -0.7532 -0.6016 -0.6494 N 0 0 0 0 0 0 0.4177 0.1421 -0.7310 C 0 0 0 0 0 0 1.3580 0.1793 0.2279 C 0 0 0 0 0 0 2.7618 1.1334 -0.2343 S 0 0 0 0 0 0 2.0214 1.4743 -1.8354 C 0 0 0 0 0 0 2.5719 2.1269 -2.7221 O 0 0 0 0 0 0 0.7756 0.8612 -1.8773 N 0 0 0 0 0 0 -0.0417 0.8583 -2.9998 N 0 0 0 0 0 0 1.3663 -0.4159 1.4903 N 0 0 0 0 0 0 0.1778 -0.8047 2.2417 C 0 0 0 0 0 0 0.5623 -0.7531 3.7183 C 0 0 0 0 0 0 2.0459 -1.0885 3.6893 C 0 0 0 0 0 0 2.5164 -0.4372 2.3898 C 0 0 0 0 0 0 -6.9505 5.0097 -0.0127 H 0 0 0 0 0 0 -7.0146 4.8572 -1.7688 H 0 0 0 0 0 0 -8.5044 5.0335 -0.8439 H 0 0 0 0 0 0 -8.1928 2.6422 -1.5319 H 0 0 0 0 0 0 -8.1286 2.7939 0.2206 H 0 0 0 0 0 0 -5.2053 -1.3635 -0.4361 H 0 0 0 0 0 0 -2.8651 -2.1246 -0.4683 H 0 0 0 0 0 0 -1.5436 1.9752 -0.8268 H 0 0 0 0 0 0 -3.8673 2.7331 -0.8029 H 0 0 0 0 0 0 -0.6343 -1.4740 -0.1577 H 0 0 0 0 0 0 0.5410 1.0494 -3.8133 H 0 0 0 0 0 0 -0.4538 -0.0674 -3.0903 H 0 0 0 0 0 0 -0.6647 -0.1426 2.0358 H 0 0 0 0 0 0 -0.1076 -1.8176 1.9559 H 0 0 0 0 0 0 -0.0227 -1.4362 4.3347 H 0 0 0 0 0 0 0.4186 0.2582 4.1014 H 0 0 0 0 0 0 2.1805 -2.1694 3.6298 H 0 0 0 0 0 0 2.5865 -0.7273 4.5647 H 0 0 0 0 0 0 3.3565 -0.9770 1.9504 H 0 0 0 0 0 0 2.8393 0.5869 2.5833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC01410375 > 29.9383 > 7.35391e-05 > 1 > ZINC01410375-258 $$$$ ZINC01415833 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.5122 9.4554 -0.5833 C 0 0 0 0 0 0 0.0457 9.4803 -0.1441 C 0 0 0 0 0 0 -0.4240 8.1505 -0.0230 O 0 0 0 0 0 0 -1.6944 7.9219 0.3588 C 0 0 0 0 0 0 -2.4922 8.8284 0.6100 O 0 0 0 0 0 0 -2.0219 6.4998 0.4405 C 0 0 0 0 0 0 -3.2604 6.0378 0.8133 C 0 0 0 0 0 0 -3.3337 4.2976 0.8233 S 0 0 0 0 0 0 -1.6475 4.2407 0.2999 C 0 0 0 0 0 0 -1.1228 5.4646 0.1528 N 0 0 0 0 0 0 -0.9079 3.0478 0.0744 N 0 0 0 0 0 0 -1.3270 1.7755 -0.2975 C 0 0 0 0 0 0 -0.2239 0.9774 -0.3681 C 0 0 0 0 0 0 0.8620 1.8351 -0.0310 C 0 0 0 0 0 0 0.4373 3.0618 0.2299 N 0 0 0 0 0 0 2.2961 1.5125 0.0497 C 0 0 0 0 0 0 2.7440 0.1903 -0.1642 C 0 0 0 0 0 0 4.1144 -0.1300 -0.0911 C 0 0 0 0 0 0 5.0714 0.8730 0.1991 C 0 0 0 0 0 0 4.6245 2.1910 0.4117 C 0 0 0 0 0 0 3.2548 2.5098 0.3384 C 0 0 0 0 0 0 6.4279 0.6506 0.2898 O 0 0 0 0 0 0 6.9055 -0.6699 0.0804 C 0 0 0 0 0 0 -2.6532 1.4464 -0.5511 N 0 0 0 0 0 0 1.6242 8.9527 -1.5442 H 0 0 0 0 0 0 1.9051 10.4668 -0.6856 H 0 0 0 0 0 0 2.1291 8.9275 0.1444 H 0 0 0 0 0 0 -0.5574 10.0216 -0.8746 H 0 0 0 0 0 0 -0.0524 9.9968 0.8119 H 0 0 0 0 0 0 -4.1211 6.6307 1.0859 H 0 0 0 0 0 0 -0.1911 -0.0676 -0.6305 H 0 0 0 0 0 0 2.0371 -0.5941 -0.3860 H 0 0 0 0 0 0 4.4055 -1.1547 -0.2618 H 0 0 0 0 0 0 5.3418 2.9674 0.6336 H 0 0 0 0 0 0 2.9411 3.5305 0.5052 H 0 0 0 0 0 0 6.4960 -1.3632 0.8163 H 0 0 0 0 0 0 6.6683 -1.0249 -0.9234 H 0 0 0 0 0 0 7.9902 -0.6808 0.1857 H 0 0 0 0 0 0 -2.9379 0.5203 -0.8342 H 0 0 0 0 0 0 -3.4128 2.1097 -0.5015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 31 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 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01415833 > 24.4616 > 9.6209e-05 > 1 > ZINC01415833-259 $$$$ ZINC01422528 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -5.4967 -1.4821 0.5952 C 0 0 0 0 0 0 -4.0147 -1.2195 0.4386 C 0 0 0 0 0 0 -3.1267 -2.2834 0.1902 C 0 0 0 0 0 0 -1.7470 -2.0167 0.0513 C 0 0 0 0 0 0 -1.2793 -0.6835 0.1659 C 0 0 0 0 0 0 0.0267 -0.0609 0.0835 C 0 0 0 0 0 0 -0.0280 1.2882 0.2615 C 0 0 0 0 0 0 1.1691 2.1264 0.2254 C 0 0 0 0 0 0 1.1336 3.3458 0.4079 O 0 0 0 0 0 0 2.3106 1.4297 -0.0095 N 0 0 0 0 0 0 2.3500 0.0155 -0.2176 C 0 0 0 0 0 0 1.2553 -0.7013 -0.1540 N 0 0 0 0 0 0 3.6279 -0.7189 -0.4813 C 0 0 0 0 0 0 4.4903 -0.3186 -1.5267 C 0 0 0 0 0 0 5.6815 -1.0290 -1.7745 C 0 0 0 0 0 0 6.0126 -2.1472 -0.9849 C 0 0 0 0 0 0 5.1512 -2.5584 0.0507 C 0 0 0 0 0 0 3.9598 -1.8486 0.3000 C 0 0 0 0 0 0 3.5062 2.1584 0.0182 N 0 0 0 0 0 0 -1.6163 1.9278 0.5449 S 0 0 0 0 0 0 -2.2956 0.3004 0.4209 C 0 0 0 0 0 0 -3.6347 0.0689 0.5600 N 0 0 0 0 0 0 -0.7645 -3.1417 -0.2214 C 0 0 0 0 0 0 -1.3906 -4.4160 -0.2928 O 0 0 0 0 0 0 -0.4684 -5.4589 -0.5573 C 0 0 0 0 0 0 -5.7312 -1.6899 1.6390 H 0 0 0 0 0 0 -6.0823 -0.6187 0.2773 H 0 0 0 0 0 0 -5.8051 -2.3377 -0.0057 H 0 0 0 0 0 0 -3.4957 -3.2961 0.1061 H 0 0 0 0 0 0 4.2399 0.5355 -2.1402 H 0 0 0 0 0 0 6.3403 -0.7168 -2.5723 H 0 0 0 0 0 0 6.9261 -2.6922 -1.1765 H 0 0 0 0 0 0 5.4032 -3.4199 0.6525 H 0 0 0 0 0 0 3.2997 -2.1725 1.0925 H 0 0 0 0 0 0 3.2522 3.1476 0.0173 H 0 0 0 0 0 0 3.9865 1.9675 0.8950 H 0 0 0 0 0 0 -0.2504 -2.9306 -1.1606 H 0 0 0 0 0 0 -0.0140 -3.1459 0.5708 H 0 0 0 0 0 0 -0.9960 -6.4117 -0.6015 H 0 0 0 0 0 0 0.0344 -5.3090 -1.5137 H 0 0 0 0 0 0 0.2857 -5.5285 0.2278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 22 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 21 2 0 0 0 5 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01422528 > 35.9373 > 0.00014972 > 1 > ZINC01422528-260 $$$$ ZINC01425931 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.1318 -5.1925 2.5047 C 0 0 0 0 0 0 -5.0492 -4.2908 2.5323 C 0 0 0 0 0 0 -4.6251 -3.6602 1.3479 C 0 0 0 0 0 0 -5.2927 -3.9238 0.1350 C 0 0 0 0 0 0 -6.3758 -4.8256 0.1101 C 0 0 0 0 0 0 -6.8072 -5.4716 1.2931 C 0 0 0 0 0 0 -7.9428 -6.4172 1.2638 N 0 3 0 0 0 0 -8.2816 -6.9480 2.3165 O 0 0 0 0 0 0 -8.4919 -6.6277 0.1870 O 0 5 0 0 0 0 -3.2706 -2.5361 1.4137 S 0 0 0 0 0 0 -2.3545 -2.7303 -0.1457 C 0 0 0 0 0 0 -1.0198 -2.0182 -0.0542 C 0 0 0 0 0 0 -0.0009 -2.7363 0.4026 N 0 0 0 0 0 0 1.0924 -2.0159 0.4904 C 0 0 0 0 0 0 1.2836 -0.7572 0.1688 N 0 0 0 0 0 0 0.1759 -0.1720 -0.2747 C 0 0 0 0 0 0 -1.0095 -0.7463 -0.4284 N 0 0 0 0 0 0 0.2728 1.1771 -0.6417 N 0 0 0 0 0 0 -0.8474 1.9342 -1.2216 C 0 0 0 0 0 0 -0.9783 3.3439 -0.6186 C 0 0 0 0 0 0 0.3365 4.1208 -0.7339 C 0 0 0 0 0 0 1.4621 3.3075 -0.0882 C 0 0 0 0 0 0 1.5530 1.8993 -0.7017 C 0 0 0 0 0 0 2.1828 -2.6769 0.9576 N 0 0 0 0 0 0 -6.4450 -5.6712 3.4215 H 0 0 0 0 0 0 -4.5418 -4.0843 3.4639 H 0 0 0 0 0 0 -4.9935 -3.4335 -0.7787 H 0 0 0 0 0 0 -6.8820 -5.0192 -0.8249 H 0 0 0 0 0 0 -2.9361 -2.3239 -0.9731 H 0 0 0 0 0 0 -2.1948 -3.7904 -0.3452 H 0 0 0 0 0 0 -0.6906 2.0013 -2.2984 H 0 0 0 0 0 0 -1.8006 1.4227 -1.0889 H 0 0 0 0 0 0 -1.2677 3.2634 0.4302 H 0 0 0 0 0 0 -1.7802 3.8885 -1.1181 H 0 0 0 0 0 0 0.2462 5.0945 -0.2516 H 0 0 0 0 0 0 0.5674 4.3065 -1.7835 H 0 0 0 0 0 0 1.2880 3.2242 0.9856 H 0 0 0 0 0 0 2.4142 3.8260 -0.2063 H 0 0 0 0 0 0 2.3538 1.3610 -0.1951 H 0 0 0 0 0 0 1.8548 1.9672 -1.7471 H 0 0 0 0 0 0 3.0775 -2.2322 0.8426 H 0 0 0 0 0 0 2.1280 -3.6794 1.0134 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 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 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01425931 > -182.268 > 6.86064e-05 > 1 > ZINC01425931-261 $$$$ ZINC01429572 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.2937 2.0744 0.8671 C 0 0 0 0 0 0 0.6335 1.5106 -0.2171 C 0 0 0 0 0 0 0.1549 1.8465 -1.5118 O 0 0 0 0 0 0 -0.7102 1.0416 -2.1647 C 0 0 0 0 0 0 -1.1161 -0.0101 -1.6644 O 0 0 0 0 0 0 -1.0982 1.5404 -3.4955 C 0 0 0 0 0 0 -1.8720 0.8078 -4.3836 C 0 0 0 0 0 0 -2.1600 1.6773 -5.8780 S 0 0 0 0 0 0 -1.2369 3.0333 -5.3165 C 0 0 0 0 0 0 -0.7538 2.8169 -4.0611 C 0 0 0 0 0 0 -0.0153 3.7300 -3.3807 O 0 0 0 0 0 0 0.1797 4.9747 -3.9424 C 0 0 0 0 0 0 -0.2545 5.2878 -5.1935 C 0 0 0 0 0 0 -0.9949 4.2878 -6.0827 C 0 0 1 0 0 0 -1.9634 4.7372 -6.3056 H 0 0 0 0 0 0 -0.2838 4.0050 -7.4018 C 0 0 0 0 0 0 -0.9010 4.2919 -8.6344 C 0 0 0 0 0 0 -0.2015 4.0157 -9.8206 C 0 0 0 0 0 0 1.0867 3.4623 -9.7289 C 0 0 0 0 0 0 1.6840 3.1816 -8.5557 N 0 0 0 0 0 0 1.0093 3.4436 -7.4207 C 0 0 0 0 0 0 -0.0899 6.6023 -5.7286 C 0 0 0 0 0 0 0.0354 7.6832 -6.1274 N 0 0 0 0 0 0 0.8477 5.8251 -3.0798 N 0 0 0 0 0 0 -2.4559 -0.5635 -4.2308 C 0 0 0 0 0 0 -1.2914 1.6399 0.7976 H 0 0 0 0 0 0 0.0951 1.8539 1.8612 H 0 0 0 0 0 0 -0.3901 3.1565 0.7770 H 0 0 0 0 0 0 0.7520 0.4316 -0.1045 H 0 0 0 0 0 0 1.6278 1.9426 -0.1039 H 0 0 0 0 0 0 -1.8928 4.7183 -8.6753 H 0 0 0 0 0 0 -0.6399 4.2236 -10.7853 H 0 0 0 0 0 0 1.6523 3.2392 -10.6215 H 0 0 0 0 0 0 1.5188 3.2039 -6.4987 H 0 0 0 0 0 0 1.1711 5.4963 -2.1800 H 0 0 0 0 0 0 1.1270 6.7663 -3.3265 H 0 0 0 0 0 0 -3.1631 -0.5962 -3.4015 H 0 0 0 0 0 0 -2.9878 -0.8717 -5.1313 H 0 0 0 0 0 0 -1.6759 -1.3010 -4.0399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 22 23 3 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC01429572 > 14_R_9_13_16_15 > 24.8283 > 9.75399e-05 > 1 > 14_R_9_13_16_15 > 14_R_9_13_16_15 > ZINC01429572-262 $$$$ ZINC01429633 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.5019 1.6465 0.9911 C 0 0 0 0 0 0 1.2029 1.3238 -0.3347 C 0 0 0 0 0 0 0.4023 1.7278 -1.4369 O 0 0 0 0 0 0 -0.5047 0.8880 -1.9836 C 0 0 0 0 0 0 -0.6651 -0.2552 -1.5515 O 0 0 0 0 0 0 -1.2481 1.4669 -3.1162 C 0 0 0 0 0 0 -1.2405 2.8007 -3.5072 C 0 0 0 0 0 0 -2.2597 3.0739 -4.9088 S 0 0 0 0 0 0 -2.7120 1.4013 -4.9634 C 0 0 0 0 0 0 -2.1020 0.6955 -3.9724 C 0 0 0 0 0 0 -2.2672 -0.6388 -3.7926 O 0 0 0 0 0 0 -3.1243 -1.3182 -4.6329 C 0 0 0 0 0 0 -3.7936 -0.7048 -5.6462 C 0 0 0 0 0 0 -3.6319 0.7817 -5.9584 C 0 0 1 0 0 0 -3.1510 0.8335 -6.9357 H 0 0 0 0 0 0 -4.9614 1.5197 -6.0405 C 0 0 0 0 0 0 -5.8211 1.5625 -4.9095 C 0 0 0 0 0 0 -7.0593 2.2417 -4.9661 C 0 0 0 0 0 0 -7.4059 2.8694 -6.1723 C 0 0 0 0 0 0 -6.5744 2.8331 -7.2721 C 0 0 0 0 0 0 -5.3398 2.1660 -7.2430 C 0 0 0 0 0 0 -7.1452 3.5155 -8.2966 O 0 0 0 0 0 0 -8.3765 3.9821 -7.8075 C 0 0 0 0 0 0 -8.5255 3.5753 -6.4713 O 0 0 0 0 0 0 -4.6736 -1.4305 -6.5054 C 0 0 0 0 0 0 -5.3619 -2.0566 -7.1963 N 0 0 0 0 0 0 -3.2055 -2.6579 -4.3010 N 0 0 0 0 0 0 -0.5266 3.9813 -2.9217 C 0 0 0 0 0 0 1.1323 1.3747 1.8377 H 0 0 0 0 0 0 0.2781 2.7106 1.0680 H 0 0 0 0 0 0 -0.4350 1.0968 1.0857 H 0 0 0 0 0 0 1.4547 0.2637 -0.3931 H 0 0 0 0 0 0 2.1463 1.8673 -0.3871 H 0 0 0 0 0 0 -5.5266 1.0763 -3.9900 H 0 0 0 0 0 0 -7.7187 2.2805 -4.1119 H 0 0 0 0 0 0 -4.7078 2.1546 -8.1185 H 0 0 0 0 0 0 -9.1880 3.5688 -8.4076 H 0 0 0 0 0 0 -8.4039 5.0709 -7.8639 H 0 0 0 0 0 0 -3.8079 -3.3193 -4.7739 H 0 0 0 0 0 0 -2.6927 -3.0203 -3.5076 H 0 0 0 0 0 0 0.5536 3.8752 -3.0242 H 0 0 0 0 0 0 -0.8142 4.9060 -3.4229 H 0 0 0 0 0 0 -0.7621 4.0971 -1.8635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 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 36 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 25 26 3 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01429633 > 14_R_9_13_16_15 > 58.1911 > 7.8363e-05 > 1 > 14_R_9_13_16_15 > 14_R_9_13_16_15 > ZINC01429633-263 $$$$ ZINC01429634 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.8696 8.7822 2.1375 C 0 0 0 0 0 0 -4.2815 7.3046 2.1299 C 0 0 0 0 0 0 -3.1439 6.4668 1.9810 O 0 0 0 0 0 0 -2.4572 6.0273 3.0571 C 0 0 0 0 0 0 -2.7921 6.3327 4.2042 O 0 0 0 0 0 0 -1.3071 5.1702 2.7204 C 0 0 0 0 0 0 -0.5368 4.5256 3.6770 C 0 0 0 0 0 0 0.7556 3.5858 2.9574 S 0 0 0 0 0 0 0.2631 4.0518 1.3615 C 0 0 0 0 0 0 -0.8173 4.8806 1.3996 C 0 0 0 0 0 0 -1.3925 5.4056 0.2879 O 0 0 0 0 0 0 -0.8796 5.0680 -0.9474 C 0 0 0 0 0 0 0.1880 4.2379 -1.0937 C 0 0 0 0 0 0 0.9269 3.6304 0.0960 C 0 0 2 0 0 0 1.9274 4.0640 0.0832 H 0 0 0 0 0 0 1.0613 2.1165 0.0003 C 0 0 0 0 0 0 -0.1021 1.3012 -0.0442 C 0 0 0 0 0 0 0.0022 -0.1054 -0.1342 C 0 0 0 0 0 0 1.2887 -0.6641 -0.1770 C 0 0 0 0 0 0 2.4210 0.1221 -0.1317 C 0 0 0 0 0 0 2.3459 1.5208 -0.0423 C 0 0 0 0 0 0 3.5243 -0.6658 -0.1861 O 0 0 0 0 0 0 3.0494 -1.9850 -0.2726 C 0 0 0 0 0 0 1.6448 -1.9707 -0.2614 O 0 0 0 0 0 0 0.7039 3.9068 -2.3834 C 0 0 0 0 0 0 1.1054 3.6814 -3.4468 N 0 0 0 0 0 0 -1.5858 5.6665 -1.9749 N 0 0 0 0 0 0 -0.6692 4.5323 5.1694 C 0 0 0 0 0 0 -4.7452 9.4273 2.2089 H 0 0 0 0 0 0 -3.2226 9.0067 2.9860 H 0 0 0 0 0 0 -3.3330 9.0446 1.2256 H 0 0 0 0 0 0 -4.9481 7.1188 1.2878 H 0 0 0 0 0 0 -4.8452 7.0536 3.0299 H 0 0 0 0 0 0 -1.0814 1.7568 -0.0023 H 0 0 0 0 0 0 -0.8756 -0.7333 -0.1671 H 0 0 0 0 0 0 3.2490 2.1119 -0.0069 H 0 0 0 0 0 0 3.4027 -2.4403 -1.1986 H 0 0 0 0 0 0 3.4162 -2.5625 0.5767 H 0 0 0 0 0 0 -1.3760 5.5242 -2.9549 H 0 0 0 0 0 0 -2.3817 6.2582 -1.7790 H 0 0 0 0 0 0 0.0808 3.8943 5.6376 H 0 0 0 0 0 0 -0.5420 5.5393 5.5677 H 0 0 0 0 0 0 -1.6500 4.1681 5.4762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 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 36 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 25 26 3 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01429634 > 14_S_9_13_16_15 > 57.5432 > 7.0943e-05 > 1 > 14_S_9_13_16_15 > 14_S_9_13_16_15 > ZINC01429634-264 $$$$ ZINC01430708 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.7605 1.3054 1.0554 C 0 0 0 0 0 0 -1.4556 2.1463 2.2960 C 0 0 0 0 0 0 -1.4540 3.5145 1.9124 O 0 0 0 0 0 0 -1.0598 4.4608 2.8391 C 0 0 0 0 0 0 -0.9141 4.1751 4.2212 C 0 0 0 0 0 0 -0.5423 5.1839 5.1357 C 0 0 0 0 0 0 -0.3134 6.4991 4.6755 C 0 0 0 0 0 0 -0.4542 6.7972 3.3110 C 0 0 0 0 0 0 -0.8201 5.7877 2.4021 C 0 0 0 0 0 0 -1.0006 6.2477 0.6745 S 0 0 0 0 0 0 -0.2422 5.3187 -0.1741 O 0 0 0 0 0 0 -0.8677 7.7048 0.5268 O 0 0 0 0 0 0 -2.6490 5.9048 0.3390 N 0 0 0 0 0 0 -3.7010 6.2692 1.0918 C 0 0 0 0 0 0 -4.0305 7.6280 1.2651 C 0 0 0 0 0 0 -5.1374 7.9860 2.0620 C 0 0 0 0 0 0 -5.9179 6.9940 2.6949 C 0 0 0 0 0 0 -5.5994 5.6234 2.5495 C 0 0 0 0 0 0 -4.4805 5.2927 1.7385 C 0 0 0 0 0 0 -4.4140 3.9144 1.8174 N 0 0 0 0 0 0 -3.6875 3.3455 1.4051 H 0 0 0 0 0 0 -5.3846 3.3575 2.5864 N 0 0 0 0 0 0 -6.1064 4.3657 3.0185 C 0 0 0 0 0 0 0.1355 7.7572 5.7702 Cl 0 0 0 0 0 0 -0.3980 4.8494 6.6095 C 0 0 0 0 0 0 -1.7525 0.2420 1.2953 H 0 0 0 0 0 0 -2.7400 1.5449 0.6422 H 0 0 0 0 0 0 -1.0162 1.4768 0.2767 H 0 0 0 0 0 0 -0.4843 1.8606 2.7037 H 0 0 0 0 0 0 -2.2161 1.9632 3.0569 H 0 0 0 0 0 0 -1.0959 3.1836 4.6060 H 0 0 0 0 0 0 -0.2829 7.8031 2.9574 H 0 0 0 0 0 0 -2.7142 4.9955 -0.0881 H 0 0 0 0 0 0 -3.4414 8.3969 0.7827 H 0 0 0 0 0 0 -5.3874 9.0306 2.1847 H 0 0 0 0 0 0 -6.7633 7.2815 3.3030 H 0 0 0 0 0 0 -6.9541 4.1774 3.6618 H 0 0 0 0 0 0 0.6157 5.0642 6.9495 H 0 0 0 0 0 0 -1.0911 5.4465 7.2031 H 0 0 0 0 0 0 -0.6041 3.7975 6.8082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 23 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01430708 > 0.502895 > 9.5287e-05 > 1 > ZINC01430708-265 $$$$ ZINC01444277 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.0438 -0.3674 -1.1296 C 0 0 0 0 0 0 -3.8181 -0.1816 0.3755 C 0 0 0 0 0 0 -4.0170 -1.4866 1.1579 C 0 0 0 0 0 0 -2.4831 0.2695 0.5505 O 0 0 0 0 0 0 -2.1713 1.2127 1.4680 C 0 0 0 0 0 0 -2.9936 1.6777 2.2633 O 0 0 0 0 0 0 -0.7328 1.6302 1.3968 C 0 0 0 0 0 0 -0.1317 2.3152 2.4117 C 0 0 0 0 0 0 1.1952 2.6753 2.3788 O 0 0 0 0 0 0 1.9783 2.3236 1.3078 C 0 0 0 0 0 0 3.3973 2.7082 1.3292 C 0 0 0 0 0 0 3.9038 3.3184 2.2696 O 0 0 0 0 0 0 4.1826 2.3196 0.1544 C 0 0 0 0 0 0 3.5887 1.6584 -0.8603 C 0 0 0 0 0 0 2.2593 1.3055 -0.8389 O 0 0 0 0 0 0 1.4884 1.6571 0.2461 C 0 0 0 0 0 0 0.0436 1.2254 0.1325 C 0 0 2 0 0 0 0.0663 0.1370 0.1530 H 0 0 0 0 0 0 -0.5656 1.7066 -1.1896 C 0 0 0 0 0 0 -1.0066 3.0459 -1.2978 C 0 0 0 0 0 0 -1.5767 3.5197 -2.4942 C 0 0 0 0 0 0 -1.7059 2.6594 -3.5993 C 0 0 0 0 0 0 -1.2593 1.3281 -3.5059 C 0 0 0 0 0 0 -0.6878 0.8475 -2.3115 C 0 0 0 0 0 0 -0.1472 -0.7938 -2.2681 Cl 0 0 0 0 0 0 4.2970 1.1844 -2.1132 C 0 0 0 0 0 0 5.6063 0.7411 -1.8181 O 0 0 0 0 0 0 -0.7198 2.7271 3.5915 N 0 0 0 0 0 0 -3.3499 -1.0976 -1.5475 H 0 0 0 0 0 0 -5.0578 -0.7094 -1.3365 H 0 0 0 0 0 0 -3.8954 0.5724 -1.6626 H 0 0 0 0 0 0 -4.5288 0.5650 0.7338 H 0 0 0 0 0 0 -3.3213 -2.2578 0.8261 H 0 0 0 0 0 0 -3.8573 -1.3290 2.2249 H 0 0 0 0 0 0 -5.0295 -1.8696 1.0299 H 0 0 0 0 0 0 5.2317 2.5740 0.1246 H 0 0 0 0 0 0 -0.9117 3.7192 -0.4574 H 0 0 0 0 0 0 -1.9142 4.5443 -2.5632 H 0 0 0 0 0 0 -2.1427 3.0204 -4.5192 H 0 0 0 0 0 0 -1.3526 0.6687 -4.3562 H 0 0 0 0 0 0 3.7310 0.3810 -2.5879 H 0 0 0 0 0 0 4.3475 2.0102 -2.8241 H 0 0 0 0 0 0 5.5530 -0.0992 -1.3862 H 0 0 0 0 0 0 -0.2317 3.3141 4.2533 H 0 0 0 0 0 0 -1.7222 2.6334 3.7227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01444277 > 17_S_16_19_7_18 > 18.5002 > 6.42731e-05 > 1 > 17_S_16_19_7_18 > 17_S_16_19_7_18 > ZINC01444277-266 $$$$ ZINC01446220 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.7436 -0.3209 8.0752 C 0 0 0 0 0 0 -4.2603 0.5272 6.9120 C 0 0 0 0 0 0 -3.1449 0.9591 6.1451 O 0 0 0 0 0 0 -3.4609 1.6588 5.0056 C 0 0 0 0 0 0 -3.1903 1.0812 3.7377 C 0 0 0 0 0 0 -3.5444 1.7842 2.5670 C 0 0 0 0 0 0 -4.1245 3.0603 2.6493 C 0 0 0 0 0 0 -4.3513 3.6504 3.9043 C 0 0 0 0 0 0 -4.0157 2.9612 5.0957 C 0 0 0 0 0 0 -4.1897 3.5007 6.3541 O 0 0 0 0 0 0 -4.6499 4.8389 6.4623 C 0 0 0 0 0 0 -2.5453 -0.2999 3.6008 C 0 0 1 0 0 0 -2.3687 -0.4884 2.5419 H 0 0 0 0 0 0 -1.2365 -0.4218 4.3406 C 0 0 0 0 0 0 -0.0054 0.3136 4.3129 C 0 0 0 0 0 0 0.8726 -0.1499 5.2113 N 0 0 0 0 0 0 0.2626 -1.1981 5.8038 N 0 0 0 0 0 0 0.6924 -1.7503 6.5317 H 0 0 0 0 0 0 -0.9860 -1.3660 5.2814 C 0 0 0 0 0 0 -1.8710 -2.3323 5.6270 O 0 0 0 0 0 0 -3.1018 -2.3503 5.0059 C 0 0 0 0 0 0 -3.4634 -1.4280 4.0736 C 0 0 0 0 0 0 -4.7499 -1.4691 3.4556 C 0 0 0 0 0 0 -5.7958 -1.5476 2.9623 N 0 0 0 0 0 0 -3.8928 -3.3921 5.4607 N 0 0 0 0 0 0 0.3982 1.4498 3.4907 C 0 0 0 0 0 0 1.2539 2.4701 3.8180 C 0 0 0 0 0 0 1.4295 3.4155 2.7641 C 0 0 0 0 0 0 0.7096 3.0981 1.6414 C 0 0 0 0 0 0 -0.1969 1.6242 1.8588 S 0 0 0 0 0 0 -3.1894 -1.1863 7.7140 H 0 0 0 0 0 0 -4.5670 -0.6812 8.6914 H 0 0 0 0 0 0 -3.0764 0.2616 8.7106 H 0 0 0 0 0 0 -4.9368 -0.0620 6.2913 H 0 0 0 0 0 0 -4.8318 1.3666 7.3058 H 0 0 0 0 0 0 -3.3627 1.3525 1.5933 H 0 0 0 0 0 0 -4.3854 3.5939 1.7469 H 0 0 0 0 0 0 -4.7836 4.6382 3.9243 H 0 0 0 0 0 0 -3.9763 5.5349 5.9606 H 0 0 0 0 0 0 -5.6558 4.9484 6.0552 H 0 0 0 0 0 0 -4.6889 5.1201 7.5146 H 0 0 0 0 0 0 -4.8335 -3.5629 5.1280 H 0 0 0 0 0 0 -3.5551 -4.0370 6.1621 H 0 0 0 0 0 0 1.7486 2.5587 4.7744 H 0 0 0 0 0 0 2.0701 4.2794 2.8682 H 0 0 0 0 0 0 0.6570 3.6319 0.7038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 22 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 26 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC01446220 > 12_R_14_22_5_13 > 56.694 > 7.18294e-05 > 1 > 12_R_14_22_5_13 > 12_R_14_22_5_13 > ZINC01446220-267 $$$$ ZINC01446220 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.0243 -0.3755 7.8521 C 0 0 0 0 0 0 -4.0215 0.9543 7.0961 C 0 0 0 0 0 0 -3.0673 0.8711 6.0460 O 0 0 0 0 0 0 -3.3126 1.5971 4.8999 C 0 0 0 0 0 0 -3.0699 0.9526 3.6600 C 0 0 0 0 0 0 -3.2899 1.6443 2.4516 C 0 0 0 0 0 0 -3.7412 2.9728 2.4678 C 0 0 0 0 0 0 -3.9609 3.6248 3.6926 C 0 0 0 0 0 0 -3.7403 2.9549 4.9224 C 0 0 0 0 0 0 -3.8931 3.5794 6.1440 O 0 0 0 0 0 0 -4.3571 4.9208 6.1765 C 0 0 0 0 0 0 -2.5469 -0.4833 3.6001 C 0 0 1 0 0 0 -2.5471 -0.7874 2.5535 H 0 0 0 0 0 0 -1.1494 -0.6148 4.1323 C 0 0 0 0 0 0 -0.0317 0.1696 4.1060 C 0 0 0 0 0 0 0.9408 -0.5282 4.7919 N 0 0 0 0 0 0 0.5157 -1.7247 5.2587 N 0 0 0 0 0 0 1.8834 -0.1980 4.9454 H 0 0 0 0 0 0 -0.7445 -1.7539 4.8601 C 0 0 0 0 0 0 -1.5591 -2.8107 5.1708 O 0 0 0 0 0 0 -2.9131 -2.6053 4.9810 C 0 0 0 0 0 0 -3.4184 -1.5309 4.3073 C 0 0 0 0 0 0 -4.8295 -1.3355 4.1991 C 0 0 0 0 0 0 -5.9816 -1.2272 4.1241 N 0 0 0 0 0 0 -3.6673 -3.6039 5.5771 N 0 0 0 0 0 0 0.1861 1.4757 3.5349 C 0 0 0 0 0 0 0.0800 2.6883 4.1647 C 0 0 0 0 0 0 0.3321 3.7904 3.2956 C 0 0 0 0 0 0 0.6243 3.3990 2.0146 C 0 0 0 0 0 0 0.5825 1.6640 1.8481 S 0 0 0 0 0 0 -4.3393 -1.1934 7.2057 H 0 0 0 0 0 0 -4.7071 -0.3393 8.7006 H 0 0 0 0 0 0 -3.0289 -0.6108 8.2296 H 0 0 0 0 0 0 -5.0227 1.1619 6.7135 H 0 0 0 0 0 0 -3.7475 1.7560 7.7821 H 0 0 0 0 0 0 -3.1024 1.1633 1.5025 H 0 0 0 0 0 0 -3.9051 3.4986 1.5385 H 0 0 0 0 0 0 -4.2885 4.6515 3.6569 H 0 0 0 0 0 0 -3.6583 5.5968 5.6822 H 0 0 0 0 0 0 -5.3420 5.0143 5.7169 H 0 0 0 0 0 0 -4.4471 5.2431 7.2138 H 0 0 0 0 0 0 -4.6791 -3.6106 5.5890 H 0 0 0 0 0 0 -3.2175 -4.3446 6.0987 H 0 0 0 0 0 0 -0.1834 2.8154 5.2053 H 0 0 0 0 0 0 0.2842 4.8146 3.6371 H 0 0 0 0 0 0 0.8511 4.0177 1.1581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC01446220 > 12_R_14_22_5_13 > 53.9857 > 9.89774e-05 > 1 > 12_R_14_22_5_13 > 12_R_14_22_5_13 > ZINC01446220-268 $$$$ ZINC01447482 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 9.1923 5.6221 0.7277 C 0 0 0 0 0 0 8.0565 6.3627 0.3056 O 0 0 0 0 0 0 6.8296 5.7373 0.3281 C 0 0 0 0 0 0 5.7231 6.4874 -0.1145 C 0 0 0 0 0 0 4.4306 5.9299 -0.1273 C 0 0 0 0 0 0 4.2238 4.6037 0.3015 C 0 0 0 0 0 0 5.3263 3.8481 0.7538 C 0 0 0 0 0 0 6.6188 4.4068 0.7655 C 0 0 0 0 0 0 2.9738 4.1061 0.2870 N 0 0 0 0 0 0 2.4260 2.8337 0.1730 C 0 0 0 0 0 0 3.1045 1.6788 0.1048 N 0 0 0 0 0 0 2.1497 0.6779 -0.0030 N 0 0 0 0 0 0 0.9974 1.3397 0.0083 C 0 0 0 0 0 0 1.0899 2.6698 0.1129 N 0 0 0 0 0 0 -0.0328 3.5206 0.1379 C 0 0 0 0 0 0 -1.2778 2.9343 0.0529 C 0 0 0 0 0 0 -2.3325 3.9083 0.0941 C 0 0 0 0 0 0 -1.8526 5.1939 0.1983 C 0 0 0 0 0 0 -0.1117 5.2546 0.2528 S 0 0 0 0 0 0 -2.6890 6.4299 0.2531 C 0 0 0 0 0 0 -4.1260 6.1633 -0.2258 C 0 0 0 0 0 0 -4.6802 4.8532 0.3657 C 0 0 0 0 0 0 -3.8128 3.6277 0.0071 C 0 0 0 0 0 0 -1.4274 1.4347 -0.0751 C 0 0 0 0 0 0 -2.5147 0.8705 -0.1700 O 0 0 0 0 0 0 -0.2768 0.7374 -0.0839 N 0 0 0 0 0 0 -0.3178 -0.2648 -0.1668 H 0 0 0 0 0 0 9.1035 5.3165 1.7711 H 0 0 0 0 0 0 9.3478 4.7406 0.1041 H 0 0 0 0 0 0 10.0812 6.2468 0.6422 H 0 0 0 0 0 0 5.8711 7.5032 -0.4495 H 0 0 0 0 0 0 3.6061 6.5334 -0.4763 H 0 0 0 0 0 0 5.1970 2.8337 1.1008 H 0 0 0 0 0 0 7.4306 3.7898 1.1173 H 0 0 0 0 0 0 2.2679 4.8213 0.2331 H 0 0 0 0 0 0 -2.7108 6.7944 1.2808 H 0 0 0 0 0 0 -2.2366 7.2215 -0.3454 H 0 0 0 0 0 0 -4.7702 7.0068 0.0247 H 0 0 0 0 0 0 -4.1319 6.0830 -1.3138 H 0 0 0 0 0 0 -4.7102 4.9556 1.4513 H 0 0 0 0 0 0 -5.7101 4.6885 0.0474 H 0 0 0 0 0 0 -4.0893 2.7976 0.6581 H 0 0 0 0 0 0 -4.0547 3.3056 -1.0064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 26 1 0 0 0 13 14 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 16 24 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC01447482 > -18.444 > 6.26153e-05 > 1 > ZINC01447482-269 $$$$ ZINC01468095 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.9996 5.5641 -1.4175 C 0 0 0 0 0 0 2.6564 4.3004 -0.6380 C 0 0 0 0 0 0 2.8622 3.0828 -1.1773 C 0 0 0 0 0 0 2.5216 1.8526 -0.4417 C 0 0 0 0 0 0 2.7300 0.7683 -0.9848 O 0 0 0 0 0 0 1.9134 2.0310 0.9173 C 0 0 0 0 0 0 1.7532 3.3107 1.3662 C 0 0 0 0 0 0 2.1088 4.4643 0.6398 N 0 0 0 0 0 0 2.1425 5.7419 1.2398 N 0 0 0 0 0 0 1.0552 6.4820 1.4896 C 0 0 0 0 0 0 -0.0869 6.0237 1.4393 O 0 0 0 0 0 0 1.2784 7.9364 1.9027 C 0 0 0 0 0 0 0.0217 8.6203 2.1540 N 0 0 0 0 0 0 -0.1976 9.8948 2.5322 C 0 0 0 0 0 0 0.8869 10.7729 2.7495 C 0 0 0 0 0 0 0.6588 12.1030 3.1440 C 0 0 0 0 0 0 -0.6568 12.5638 3.3237 C 0 0 0 0 0 0 -1.7485 11.7011 3.1111 C 0 0 0 0 0 0 -1.5267 10.3568 2.7130 C 0 0 0 0 0 0 -2.6936 9.4022 2.4763 C 0 0 0 0 0 0 -3.3394 12.3352 3.3504 Cl 0 0 0 0 0 0 1.1946 3.6421 2.5435 O 0 0 0 0 0 0 1.5308 0.8090 1.7059 C 0 0 0 0 0 0 1.9541 -0.3234 1.4746 O 0 0 0 0 0 0 0.5519 0.9094 2.8747 C 0 0 0 0 0 0 3.9411 5.9880 -1.0677 H 0 0 0 0 0 0 3.1083 5.3451 -2.4806 H 0 0 0 0 0 0 2.2167 6.3186 -1.3314 H 0 0 0 0 0 0 3.2805 2.9696 -2.1664 H 0 0 0 0 0 0 3.0673 6.1364 1.3184 H 0 0 0 0 0 0 1.8932 7.9625 2.8036 H 0 0 0 0 0 0 1.8207 8.4530 1.1094 H 0 0 0 0 0 0 -0.7780 8.0127 2.0005 H 0 0 0 0 0 0 1.9051 10.4398 2.6173 H 0 0 0 0 0 0 1.4925 12.7695 3.3087 H 0 0 0 0 0 0 -0.8339 13.5856 3.6268 H 0 0 0 0 0 0 -2.6143 8.5430 3.1426 H 0 0 0 0 0 0 -3.6690 9.8533 2.6461 H 0 0 0 0 0 0 -2.6782 9.0417 1.4475 H 0 0 0 0 0 0 0.7914 4.4955 2.4238 H 0 0 0 0 0 0 0.1936 -0.0819 3.1520 H 0 0 0 0 0 0 1.0412 1.3505 3.7424 H 0 0 0 0 0 0 -0.3095 1.5185 2.6026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01468095 > 0.32235 > 9.74465e-05 > 1 > ZINC01468095-270 $$$$ ZINC01485420 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.1051 -1.7657 1.0066 C 0 0 0 0 0 0 -3.5707 -0.4040 0.6916 C 0 0 0 0 0 0 -4.2541 0.7847 0.6302 C 0 0 0 0 0 0 -3.3082 1.7504 0.2979 N 0 0 0 0 0 0 -3.4115 3.0975 0.1009 C 0 0 0 0 0 0 -2.2899 3.8301 -0.2191 C 0 0 0 0 0 0 -1.0297 3.1975 -0.3446 C 0 0 0 0 0 0 -0.9144 1.8377 -0.1480 C 0 0 0 0 0 0 -2.0704 1.0712 0.1802 C 0 0 0 0 0 0 -2.2213 -0.2308 0.4210 N 0 0 0 0 0 0 0.2618 1.1838 -0.2537 N 0 0 0 0 0 0 1.5593 1.6945 -0.6830 C 0 0 0 0 0 0 2.7217 0.7243 -0.4865 C 0 0 0 0 0 0 3.0105 0.1565 0.7855 C 0 0 0 0 0 0 4.1100 -0.7261 0.9188 C 0 0 0 0 0 0 4.9245 -1.0252 -0.1884 C 0 0 0 0 0 0 4.6496 -0.4473 -1.4400 C 0 0 0 0 0 0 3.5565 0.4246 -1.5889 C 0 0 0 0 0 0 3.3184 0.9769 -2.8032 F 0 0 0 0 0 0 2.1558 0.4767 1.8761 N 0 0 0 0 0 0 2.3564 0.3098 3.2336 C 0 0 0 0 0 0 3.3462 -0.1520 3.7997 O 0 0 0 0 0 0 1.2688 0.7586 3.8647 O 0 0 0 0 0 0 1.2184 0.6934 5.2788 C 0 0 0 0 0 0 -5.7002 1.0715 0.8770 C 0 0 0 0 0 0 -6.3006 1.7744 -0.1884 O 0 0 0 0 0 0 -4.8760 -2.0585 0.2940 H 0 0 0 0 0 0 -3.3206 -2.5222 0.9689 H 0 0 0 0 0 0 -4.5423 -1.7960 2.0043 H 0 0 0 0 0 0 -4.4047 3.5236 0.1922 H 0 0 0 0 0 0 -2.3763 4.9003 -0.3842 H 0 0 0 0 0 0 -0.1595 3.7928 -0.6015 H 0 0 0 0 0 0 0.1617 0.1719 -0.1983 H 0 0 0 0 0 0 1.4865 1.9833 -1.7323 H 0 0 0 0 0 0 1.7949 2.6025 -0.1267 H 0 0 0 0 0 0 4.3458 -1.1942 1.8628 H 0 0 0 0 0 0 5.7612 -1.6985 -0.0747 H 0 0 0 0 0 0 5.2756 -0.6701 -2.2914 H 0 0 0 0 0 0 1.2771 0.9184 1.6318 H 0 0 0 0 0 0 1.3054 -0.3382 5.6225 H 0 0 0 0 0 0 2.0256 1.2772 5.7231 H 0 0 0 0 0 0 0.2700 1.0938 5.6361 H 0 0 0 0 0 0 -6.2469 0.1397 1.0275 H 0 0 0 0 0 0 -5.8120 1.6511 1.7943 H 0 0 0 0 0 0 -7.2349 1.8118 -0.0413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01485420 > 23.0768 > 0.000101175 > 1 > ZINC01485420-271 $$$$ ZINC01485420 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.5931 -1.2364 2.4843 C 0 0 0 0 0 0 -3.2052 -0.1657 1.5108 C 0 0 0 0 0 0 -4.0933 0.6080 0.7808 C 0 0 0 0 0 0 -3.2572 1.4328 0.0429 N 0 0 0 0 0 0 -3.6386 2.4063 -0.8575 C 0 0 0 0 0 0 -2.6498 3.1255 -1.5042 C 0 0 0 0 0 0 -1.2768 2.8586 -1.2392 C 0 0 0 0 0 0 -0.9300 1.8749 -0.3317 C 0 0 0 0 0 0 -1.9801 1.2013 0.2739 C 0 0 0 0 0 0 0.3395 1.5340 -0.0308 N 0 0 0 0 0 0 1.6050 2.1747 -0.3456 C 0 0 0 0 0 0 2.7573 1.1813 -0.3234 C 0 0 0 0 0 0 3.2466 0.6012 0.8823 C 0 0 0 0 0 0 4.3455 -0.2834 0.8363 C 0 0 0 0 0 0 4.9381 -0.6241 -0.3931 C 0 0 0 0 0 0 4.4454 -0.0684 -1.5870 C 0 0 0 0 0 0 3.3653 0.8318 -1.5529 C 0 0 0 0 0 0 2.9122 1.3636 -2.7141 F 0 0 0 0 0 0 2.7388 0.9316 2.1645 N 0 0 0 0 0 0 1.6312 0.3494 2.7499 C 0 0 0 0 0 0 0.6705 -0.1771 2.1735 O 0 0 0 0 0 0 1.7299 0.5136 4.0668 O 0 0 0 0 0 0 0.7214 -0.0046 4.9174 C 0 0 0 0 0 0 -5.5951 0.6098 0.7541 C 0 0 0 0 0 0 -6.1119 0.6007 -0.5591 O 0 0 0 0 0 0 -4.1476 -2.0355 1.9909 H 0 0 0 0 0 0 -2.7192 -1.6889 2.9537 H 0 0 0 0 0 0 -4.2237 -0.8395 3.2804 H 0 0 0 0 0 0 -4.7056 2.5384 -1.0237 H 0 0 0 0 0 0 -2.9244 3.8887 -2.2296 H 0 0 0 0 0 0 -0.5079 3.4177 -1.7638 H 0 0 0 0 0 0 0.4742 0.7529 0.6098 H 0 0 0 0 0 0 1.5616 2.6664 -1.3171 H 0 0 0 0 0 0 1.8081 2.9550 0.3896 H 0 0 0 0 0 0 4.7425 -0.7136 1.7454 H 0 0 0 0 0 0 5.7743 -1.3081 -0.4210 H 0 0 0 0 0 0 4.8991 -0.3250 -2.5335 H 0 0 0 0 0 0 3.4019 1.2814 2.8410 H 0 0 0 0 0 0 -0.2451 0.4505 4.6976 H 0 0 0 0 0 0 0.6333 -1.0857 4.8018 H 0 0 0 0 0 0 0.9687 0.2070 5.9577 H 0 0 0 0 0 0 -5.9808 -0.2651 1.2792 H 0 0 0 0 0 0 -5.9774 1.4839 1.2832 H 0 0 0 0 0 0 -7.0436 0.4247 -0.5225 H 0 0 0 0 0 0 -1.9076 0.2312 1.1785 N 0 3 0 0 0 0 -1.0307 -0.1311 1.5571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 45 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01485420 > 34.1186 > 0.000129487 > 1 > ZINC01485420-272 $$$$ ZINC01485420 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.5931 -1.2364 2.4843 C 0 0 0 0 0 0 -3.2052 -0.1657 1.5108 C 0 0 0 0 0 0 -4.0933 0.6080 0.7808 C 0 0 0 0 0 0 -3.2572 1.4328 0.0429 N 0 0 0 0 0 0 -3.6386 2.4063 -0.8575 C 0 0 0 0 0 0 -2.6498 3.1255 -1.5042 C 0 0 0 0 0 0 -1.2768 2.8586 -1.2392 C 0 0 0 0 0 0 -0.9300 1.8749 -0.3317 C 0 0 0 0 0 0 -1.9801 1.2013 0.2739 C 0 0 0 0 0 0 0.3395 1.5340 -0.0308 N 0 0 0 0 0 0 1.6050 2.1747 -0.3456 C 0 0 0 0 0 0 2.7573 1.1813 -0.3234 C 0 0 0 0 0 0 3.2466 0.6012 0.8823 C 0 0 0 0 0 0 4.3455 -0.2834 0.8363 C 0 0 0 0 0 0 4.9381 -0.6241 -0.3931 C 0 0 0 0 0 0 4.4454 -0.0684 -1.5870 C 0 0 0 0 0 0 3.3653 0.8318 -1.5529 C 0 0 0 0 0 0 2.9122 1.3636 -2.7141 F 0 0 0 0 0 0 2.7388 0.9316 2.1645 N 0 0 0 0 0 0 1.6312 0.3494 2.7499 C 0 0 0 0 0 0 0.6705 -0.1771 2.1735 O 0 0 0 0 0 0 1.7299 0.5136 4.0668 O 0 0 0 0 0 0 0.7214 -0.0046 4.9174 C 0 0 0 0 0 0 -5.5951 0.6098 0.7541 C 0 0 0 0 0 0 -6.1119 0.6007 -0.5591 O 0 0 0 0 0 0 -4.1476 -2.0355 1.9909 H 0 0 0 0 0 0 -2.7192 -1.6889 2.9537 H 0 0 0 0 0 0 -4.2237 -0.8395 3.2804 H 0 0 0 0 0 0 -4.7056 2.5384 -1.0237 H 0 0 0 0 0 0 -2.9244 3.8887 -2.2296 H 0 0 0 0 0 0 -0.5079 3.4177 -1.7638 H 0 0 0 0 0 0 0.4742 0.7529 0.6098 H 0 0 0 0 0 0 1.5616 2.6664 -1.3171 H 0 0 0 0 0 0 1.8081 2.9550 0.3896 H 0 0 0 0 0 0 4.7425 -0.7136 1.7454 H 0 0 0 0 0 0 5.7743 -1.3081 -0.4210 H 0 0 0 0 0 0 4.8991 -0.3250 -2.5335 H 0 0 0 0 0 0 3.4019 1.2814 2.8410 H 0 0 0 0 0 0 -0.2451 0.4505 4.6976 H 0 0 0 0 0 0 0.6333 -1.0857 4.8018 H 0 0 0 0 0 0 0.9687 0.2070 5.9577 H 0 0 0 0 0 0 -5.9808 -0.2651 1.2792 H 0 0 0 0 0 0 -5.9774 1.4839 1.2832 H 0 0 0 0 0 0 -7.0436 0.4247 -0.5225 H 0 0 0 0 0 0 -1.9076 0.2312 1.1785 N 0 3 0 0 0 0 -1.0307 -0.1311 1.5571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 45 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01485420 > 34.1186 > 0.000129487 > 1 > ZINC01485420-273 $$$$ ZINC01485427 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.9254 1.0528 -5.1421 C 0 0 0 0 0 0 -4.7847 0.4135 -4.0977 C 0 0 0 0 0 0 -6.0840 0.7020 -3.7662 C 0 0 0 0 0 0 -6.4133 -0.1656 -2.7291 N 0 0 0 0 0 0 -7.5612 -0.3195 -2.0066 C 0 0 0 0 0 0 -7.6235 -1.2736 -1.0163 C 0 0 0 0 0 0 -6.5025 -2.0921 -0.7408 C 0 0 0 0 0 0 -5.3339 -1.9391 -1.4601 C 0 0 0 0 0 0 -5.2655 -0.9622 -2.4925 C 0 0 0 0 0 0 -4.2809 -0.6161 -3.3194 N 0 0 0 0 0 0 -4.2158 -2.7094 -1.2367 O 0 0 0 0 0 0 -3.8663 -2.9526 0.1199 C 0 0 0 0 0 0 -2.4033 -3.3527 0.2676 C 0 0 0 0 0 0 -1.3646 -2.5635 -0.2979 C 0 0 0 0 0 0 -0.0172 -2.9580 -0.1177 C 0 0 0 0 0 0 0.2991 -4.1052 0.6323 C 0 0 0 0 0 0 -0.7287 -4.8723 1.2081 C 0 0 0 0 0 0 -2.0728 -4.4977 1.0300 C 0 0 0 0 0 0 -3.0433 -5.2480 1.6063 F 0 0 0 0 0 0 -1.6946 -1.4159 -1.0715 N 0 0 0 0 0 0 -0.9781 -0.2390 -1.1813 C 0 0 0 0 0 0 0.1152 0.0198 -0.6781 O 0 0 0 0 0 0 -1.6819 0.6087 -1.9299 O 0 0 0 0 0 0 -1.1626 1.8987 -2.1914 C 0 0 0 0 0 0 -7.0243 1.7032 -4.3549 C 0 0 0 0 0 0 -7.5551 2.5780 -3.3842 O 0 0 0 0 0 0 -3.8835 2.1335 -5.0084 H 0 0 0 0 0 0 -2.9020 0.6784 -5.0998 H 0 0 0 0 0 0 -4.3080 0.8525 -6.1426 H 0 0 0 0 0 0 -8.3782 0.3504 -2.2512 H 0 0 0 0 0 0 -8.5385 -1.3946 -0.4429 H 0 0 0 0 0 0 -6.5734 -2.8486 0.0344 H 0 0 0 0 0 0 -4.5150 -3.7325 0.5185 H 0 0 0 0 0 0 -4.0271 -2.0576 0.7238 H 0 0 0 0 0 0 0.7898 -2.3894 -0.5575 H 0 0 0 0 0 0 1.3313 -4.3943 0.7648 H 0 0 0 0 0 0 -0.4909 -5.7508 1.7893 H 0 0 0 0 0 0 -2.5963 -1.4031 -1.5365 H 0 0 0 0 0 0 -1.0117 2.4516 -1.2634 H 0 0 0 0 0 0 -0.2094 1.8334 -2.7176 H 0 0 0 0 0 0 -1.8600 2.4584 -2.8142 H 0 0 0 0 0 0 -6.5138 2.2966 -5.1144 H 0 0 0 0 0 0 -7.8443 1.1899 -4.8590 H 0 0 0 0 0 0 -8.0467 3.2577 -3.8226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01485427 > 18.2351 > 6.76912e-05 > 1 > ZINC01485427-274 $$$$ ZINC01485427 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.7507 0.2839 -6.0599 C 0 0 0 0 0 0 -5.2935 -0.0119 -4.6945 C 0 0 0 0 0 0 -6.5575 0.3382 -4.2487 C 0 0 0 0 0 0 -6.5783 -0.1489 -2.9509 N 0 0 0 0 0 0 -7.6224 -0.0642 -2.0544 C 0 0 0 0 0 0 -7.4505 -0.6108 -0.7965 C 0 0 0 0 0 0 -6.2220 -1.2413 -0.4492 C 0 0 0 0 0 0 -5.1901 -1.3077 -1.3751 C 0 0 0 0 0 0 -5.4493 -0.7368 -2.6085 C 0 0 0 0 0 0 -3.9519 -1.8811 -1.1741 O 0 0 0 0 0 0 -3.7121 -2.5826 0.0441 C 0 0 0 0 0 0 -2.3345 -3.2342 0.0628 C 0 0 0 0 0 0 -1.1553 -2.4640 -0.1263 C 0 0 0 0 0 0 0.1044 -3.1116 -0.0944 C 0 0 0 0 0 0 0.1925 -4.4953 0.1442 C 0 0 0 0 0 0 -0.9751 -5.2506 0.3487 C 0 0 0 0 0 0 -2.2328 -4.6237 0.3088 C 0 0 0 0 0 0 -3.3477 -5.3676 0.5069 F 0 0 0 0 0 0 -1.2843 -1.0676 -0.3768 N 0 0 0 0 0 0 -0.3357 -0.0703 -0.2339 C 0 0 0 0 0 0 0.8353 -0.1899 0.1139 O 0 0 0 0 0 0 -0.9200 1.0905 -0.5417 O 0 0 0 0 0 0 -0.1557 2.2831 -0.4567 C 0 0 0 0 0 0 -7.6766 1.0572 -4.9463 C 0 0 0 0 0 0 -8.2172 2.0987 -4.1622 O 0 0 0 0 0 0 -4.7007 1.3583 -6.2406 H 0 0 0 0 0 0 -3.7445 -0.1152 -6.1903 H 0 0 0 0 0 0 -5.3773 -0.1522 -6.8387 H 0 0 0 0 0 0 -8.5235 0.4472 -2.3876 H 0 0 0 0 0 0 -8.2592 -0.5502 -0.0696 H 0 0 0 0 0 0 -6.1105 -1.6601 0.5468 H 0 0 0 0 0 0 -4.4864 -3.3366 0.1898 H 0 0 0 0 0 0 -3.7665 -1.8944 0.8891 H 0 0 0 0 0 0 1.0250 -2.5694 -0.2549 H 0 0 0 0 0 0 1.1599 -4.9766 0.1713 H 0 0 0 0 0 0 -0.9090 -6.3127 0.5361 H 0 0 0 0 0 0 -2.1988 -0.7262 -0.6220 H 0 0 0 0 0 0 0.2085 2.4396 0.5597 H 0 0 0 0 0 0 0.7025 2.2436 -1.1292 H 0 0 0 0 0 0 -0.7679 3.1406 -0.7351 H 0 0 0 0 0 0 -7.3218 1.4843 -5.8853 H 0 0 0 0 0 0 -8.4698 0.3540 -5.2045 H 0 0 0 0 0 0 -8.7942 2.6232 -4.7033 H 0 0 0 0 0 0 -4.6349 -0.6763 -3.6548 N 0 3 0 0 0 0 -3.6986 -1.0609 -3.6695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 44 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC01485427 > 37.2541 > 8.68439e-05 > 1 > ZINC01485427-275 $$$$ ZINC01485427 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.7507 0.2839 -6.0599 C 0 0 0 0 0 0 -5.2935 -0.0119 -4.6945 C 0 0 0 0 0 0 -6.5575 0.3382 -4.2487 C 0 0 0 0 0 0 -6.5783 -0.1489 -2.9509 N 0 0 0 0 0 0 -7.6224 -0.0642 -2.0544 C 0 0 0 0 0 0 -7.4505 -0.6108 -0.7965 C 0 0 0 0 0 0 -6.2220 -1.2413 -0.4492 C 0 0 0 0 0 0 -5.1901 -1.3077 -1.3751 C 0 0 0 0 0 0 -5.4493 -0.7368 -2.6085 C 0 0 0 0 0 0 -3.9519 -1.8811 -1.1741 O 0 0 0 0 0 0 -3.7121 -2.5826 0.0441 C 0 0 0 0 0 0 -2.3345 -3.2342 0.0628 C 0 0 0 0 0 0 -1.1553 -2.4640 -0.1263 C 0 0 0 0 0 0 0.1044 -3.1116 -0.0944 C 0 0 0 0 0 0 0.1925 -4.4953 0.1442 C 0 0 0 0 0 0 -0.9751 -5.2506 0.3487 C 0 0 0 0 0 0 -2.2328 -4.6237 0.3088 C 0 0 0 0 0 0 -3.3477 -5.3676 0.5069 F 0 0 0 0 0 0 -1.2843 -1.0676 -0.3768 N 0 0 0 0 0 0 -0.3357 -0.0703 -0.2339 C 0 0 0 0 0 0 0.8353 -0.1899 0.1139 O 0 0 0 0 0 0 -0.9200 1.0905 -0.5417 O 0 0 0 0 0 0 -0.1557 2.2831 -0.4567 C 0 0 0 0 0 0 -7.6766 1.0572 -4.9463 C 0 0 0 0 0 0 -8.2172 2.0987 -4.1622 O 0 0 0 0 0 0 -4.7007 1.3583 -6.2406 H 0 0 0 0 0 0 -3.7445 -0.1152 -6.1903 H 0 0 0 0 0 0 -5.3773 -0.1522 -6.8387 H 0 0 0 0 0 0 -8.5235 0.4472 -2.3876 H 0 0 0 0 0 0 -8.2592 -0.5502 -0.0696 H 0 0 0 0 0 0 -6.1105 -1.6601 0.5468 H 0 0 0 0 0 0 -4.4864 -3.3366 0.1898 H 0 0 0 0 0 0 -3.7665 -1.8944 0.8891 H 0 0 0 0 0 0 1.0250 -2.5694 -0.2549 H 0 0 0 0 0 0 1.1599 -4.9766 0.1713 H 0 0 0 0 0 0 -0.9090 -6.3127 0.5361 H 0 0 0 0 0 0 -2.1988 -0.7262 -0.6220 H 0 0 0 0 0 0 0.2085 2.4396 0.5597 H 0 0 0 0 0 0 0.7025 2.2436 -1.1292 H 0 0 0 0 0 0 -0.7679 3.1406 -0.7351 H 0 0 0 0 0 0 -7.3218 1.4843 -5.8853 H 0 0 0 0 0 0 -8.4698 0.3540 -5.2045 H 0 0 0 0 0 0 -8.7942 2.6232 -4.7033 H 0 0 0 0 0 0 -4.6349 -0.6763 -3.6548 N 0 3 0 0 0 0 -3.6986 -1.0609 -3.6695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 44 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC01485427 > 37.2541 > 8.68439e-05 > 1 > ZINC01485427-276 $$$$ ZINC01487632 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.3797 1.4876 -0.0466 C 0 0 0 0 0 0 -0.8056 1.8568 1.3849 C 0 0 0 0 0 0 -0.8335 3.3759 1.6265 C 0 0 0 0 0 0 -0.0214 1.1462 2.3991 N 0 0 0 0 0 0 -0.5196 0.2145 3.3130 C 0 0 0 0 0 0 -1.8010 -0.3173 3.5640 C 0 0 0 0 0 0 -1.9758 -1.2775 4.5865 C 0 0 0 0 0 0 -0.8550 -1.6853 5.3463 C 0 0 0 0 0 0 0.4257 -1.1500 5.0959 C 0 0 0 0 0 0 0.6133 -0.1940 4.0771 C 0 0 0 0 0 0 1.7603 0.4521 3.6643 N 0 0 0 0 0 0 1.3038 1.2136 2.6832 C 0 0 0 0 0 0 2.1380 2.0465 1.9728 N 0 0 0 0 0 0 -3.3089 -1.8447 4.8702 C 0 0 0 0 0 0 -4.3793 -1.0128 4.9051 C 0 0 0 0 0 0 -5.7550 -1.4433 5.1047 C 0 0 0 0 0 0 -6.2420 -2.5303 4.8190 O 0 0 0 0 0 0 -6.5148 -0.4848 5.6183 N 0 0 0 0 0 0 -3.3986 -3.3030 5.0925 C 0 0 0 0 0 0 -3.1415 -4.1875 4.0231 C 0 0 0 0 0 0 -3.2050 -5.5811 4.2179 C 0 0 0 0 0 0 -3.5178 -6.0987 5.4895 C 0 0 0 0 0 0 -3.7606 -5.2238 6.5654 C 0 0 0 0 0 0 -3.6966 -3.8294 6.3708 C 0 0 0 0 0 0 -3.9116 -2.9952 7.4180 F 0 0 0 0 0 0 -4.0473 -5.7276 7.7897 F 0 0 0 0 0 0 -0.4027 0.4072 -0.1948 H 0 0 0 0 0 0 0.6270 1.8311 -0.2819 H 0 0 0 0 0 0 -1.0542 1.9304 -0.7802 H 0 0 0 0 0 0 -1.8360 1.5176 1.4877 H 0 0 0 0 0 0 -1.5201 3.8674 0.9364 H 0 0 0 0 0 0 -1.1700 3.6048 2.6384 H 0 0 0 0 0 0 0.1452 3.8352 1.4930 H 0 0 0 0 0 0 -2.6405 -0.0065 2.9636 H 0 0 0 0 0 0 -0.9770 -2.4143 6.1361 H 0 0 0 0 0 0 1.2761 -1.4654 5.6803 H 0 0 0 0 0 0 1.7989 2.6201 1.2182 H 0 0 0 0 0 0 3.1222 2.0784 2.1906 H 0 0 0 0 0 0 -4.2005 0.0416 4.7593 H 0 0 0 0 0 0 -6.1231 0.4024 5.8844 H 0 0 0 0 0 0 -7.4830 -0.7073 5.7859 H 0 0 0 0 0 0 -2.9020 -3.7912 3.0470 H 0 0 0 0 0 0 -3.0161 -6.2513 3.3920 H 0 0 0 0 0 0 -3.5697 -7.1661 5.6449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 M END > ZINC01487632 > -16.8992 > 9.96104e-05 > 1 > ZINC01487632-277 $$$$ ZINC01487632 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.3816 1.2832 0.0250 C 0 0 0 0 0 0 -0.8220 1.7298 1.4276 C 0 0 0 0 0 0 -0.9015 3.2593 1.5531 C 0 0 0 0 0 0 0.0418 1.1411 2.4793 N 0 0 0 0 0 0 -0.4954 0.2386 3.4166 C 0 0 0 0 0 0 -1.7764 -0.2833 3.6080 C 0 0 0 0 0 0 -1.9656 -1.1947 4.6732 C 0 0 0 0 0 0 -0.8831 -1.5502 5.5104 C 0 0 0 0 0 0 0.4128 -1.0235 5.3218 C 0 0 0 0 0 0 0.5799 -0.1314 4.2650 C 0 0 0 0 0 0 1.3648 1.3005 2.7470 C 0 0 0 0 0 0 2.1957 2.0821 2.0561 N 0 0 0 0 0 0 -3.2990 -1.7781 4.9103 C 0 0 0 0 0 0 -4.3792 -0.9577 4.9609 C 0 0 0 0 0 0 -5.7527 -1.4149 5.1309 C 0 0 0 0 0 0 -6.1822 -2.5426 4.9349 O 0 0 0 0 0 0 -6.5763 -0.4456 5.5078 N 0 0 0 0 0 0 -3.3839 -3.2466 5.0439 C 0 0 0 0 0 0 -3.4732 -4.0593 3.8929 C 0 0 0 0 0 0 -3.5405 -5.4612 4.0161 C 0 0 0 0 0 0 -3.5067 -6.0586 5.2910 C 0 0 0 0 0 0 -3.4030 -5.2552 6.4420 C 0 0 0 0 0 0 -3.3390 -3.8531 6.3191 C 0 0 0 0 0 0 -3.2113 -3.0825 7.4271 F 0 0 0 0 0 0 -3.3499 -5.8320 7.6657 F 0 0 0 0 0 0 -0.3653 0.1959 -0.0588 H 0 0 0 0 0 0 0.6116 1.6503 -0.2330 H 0 0 0 0 0 0 -1.0697 1.6543 -0.7362 H 0 0 0 0 0 0 -1.8370 1.3634 1.5598 H 0 0 0 0 0 0 -1.6082 3.6726 0.8318 H 0 0 0 0 0 0 -1.2414 3.5595 2.5450 H 0 0 0 0 0 0 0.0593 3.7408 1.3721 H 0 0 0 0 0 0 -2.6060 -0.0326 2.9642 H 0 0 0 0 0 0 -1.0545 -2.2439 6.3257 H 0 0 0 0 0 0 1.2214 -1.3149 5.9786 H 0 0 0 0 0 0 1.8453 2.6056 1.2640 H 0 0 0 0 0 0 3.1804 2.1976 2.2502 H 0 0 0 0 0 0 -4.2162 0.1052 4.8626 H 0 0 0 0 0 0 -6.2636 0.4912 5.6968 H 0 0 0 0 0 0 -7.5448 -0.7014 5.6367 H 0 0 0 0 0 0 -3.5161 -3.6098 2.9115 H 0 0 0 0 0 0 -3.6289 -6.0798 3.1340 H 0 0 0 0 0 0 -3.5627 -7.1332 5.3902 H 0 0 0 0 0 0 1.7146 0.5501 3.8157 N 0 3 0 0 0 0 2.6485 0.5093 4.1973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 44 2 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC01487632 > 14.5248 > 4.44402e-05 > 1 > ZINC01487632-278 $$$$ ZINC01490039 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.5545 2.5030 -1.2282 C 0 0 0 0 0 0 3.9477 1.7530 -0.0262 C 0 0 2 0 0 0 3.7100 2.4877 0.7408 H 0 0 0 0 0 0 4.9654 0.8117 0.6200 C 0 0 0 0 0 0 5.6202 -0.1921 -0.1291 C 0 0 0 0 0 0 6.5616 -1.0417 0.4834 C 0 0 0 0 0 0 6.8614 -0.9034 1.8586 C 0 0 0 0 0 0 6.2264 0.1167 2.5986 C 0 0 0 0 0 0 5.2822 0.9639 1.9871 C 0 0 0 0 0 0 7.8685 -1.7930 2.5301 C 0 0 0 0 0 0 8.5916 -1.3620 3.4275 O 0 0 0 0 0 0 7.8605 -3.0716 2.1213 N 0 0 0 0 0 0 8.9663 -3.8745 2.5124 O 0 0 0 0 0 0 2.6187 1.0617 -0.4096 C 0 0 0 0 0 0 2.6190 -0.1284 -0.7283 O 0 0 0 0 0 0 1.3656 1.8791 -0.4128 C 0 0 0 0 0 0 1.3473 3.2704 -0.1595 C 0 0 0 0 0 0 0.1349 3.9867 -0.1800 C 0 0 0 0 0 0 -1.0965 3.3461 -0.4550 C 0 0 0 0 0 0 -1.0744 1.9476 -0.7109 C 0 0 0 0 0 0 0.1394 1.2359 -0.6897 C 0 0 0 0 0 0 -2.2086 1.2527 -0.9718 F 0 0 0 0 0 0 -2.2459 4.0754 -0.4676 N 0 0 0 0 0 0 -2.3775 5.4584 -0.0154 C 0 0 0 0 0 0 -3.8733 5.7593 0.0486 C 0 0 0 0 0 0 -4.4522 4.8405 -1.0153 C 0 0 0 0 0 0 -3.5496 3.6110 -0.9357 C 0 0 0 0 0 0 5.4404 3.0624 -0.9269 H 0 0 0 0 0 0 4.8506 1.8168 -2.0220 H 0 0 0 0 0 0 3.8501 3.2130 -1.6616 H 0 0 0 0 0 0 5.3950 -0.3214 -1.1782 H 0 0 0 0 0 0 7.0554 -1.7900 -0.1186 H 0 0 0 0 0 0 6.4655 0.2465 3.6455 H 0 0 0 0 0 0 4.8077 1.7332 2.5792 H 0 0 0 0 0 0 7.3931 -3.4278 1.3017 H 0 0 0 0 0 0 8.6930 -4.7604 2.3317 H 0 0 0 0 0 0 2.2509 3.8229 0.0471 H 0 0 0 0 0 0 0.1716 5.0480 0.0116 H 0 0 0 0 0 0 0.1134 0.1738 -0.8884 H 0 0 0 0 0 0 -1.9074 5.6134 0.9569 H 0 0 0 0 0 0 -1.8901 6.1158 -0.7372 H 0 0 0 0 0 0 -4.1036 6.8116 -0.1197 H 0 0 0 0 0 0 -4.2637 5.4796 1.0281 H 0 0 0 0 0 0 -4.3551 5.3051 -1.9974 H 0 0 0 0 0 0 -5.5046 4.6048 -0.8550 H 0 0 0 0 0 0 -3.4799 3.1164 -1.9059 H 0 0 0 0 0 0 -3.9503 2.8927 -0.2184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01490039 > 2_R_14_4_1_3 > 69.5292 > 9.39196e-05 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC01490039-279 $$$$ ZINC01504513 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.6261 -2.0432 -5.8709 C 0 0 0 0 0 0 -3.9169 -1.8639 -5.3066 O 0 0 0 0 0 0 -4.0550 -0.9659 -4.2708 C 0 0 0 0 0 0 -3.0000 -0.1814 -3.7498 C 0 0 0 0 0 0 -3.2365 0.7067 -2.6830 C 0 0 0 0 0 0 -4.5147 0.8387 -2.0929 C 0 0 0 0 0 0 -5.5748 0.0687 -2.6449 C 0 0 0 0 0 0 -5.3375 -0.8243 -3.7089 C 0 0 0 0 0 0 -6.8531 0.1808 -2.1732 O 0 0 0 0 0 0 -4.7051 1.7569 -0.9381 C 0 0 0 0 0 0 -3.8309 1.8404 0.1752 C 0 0 0 0 0 0 -4.1768 2.8089 1.1347 C 0 0 0 0 0 0 -5.2594 3.5953 1.0227 N 0 0 0 0 0 0 -6.0024 3.3976 -0.0393 C 0 0 0 0 0 0 -5.8075 2.5372 -1.0147 N 0 0 0 0 0 0 -7.1104 4.1673 -0.1431 N 0 0 0 0 0 0 -2.6495 0.9821 0.3814 C 0 0 0 0 0 0 -2.7740 -0.4229 0.4218 C 0 0 0 0 0 0 -1.6407 -1.2375 0.5959 C 0 0 0 0 0 0 -0.3643 -0.6679 0.7592 C 0 0 0 0 0 0 -0.2256 0.7432 0.7321 C 0 0 0 0 0 0 -1.3654 1.5484 0.5370 C 0 0 0 0 0 0 0.9880 1.3775 0.8228 O 0 0 0 0 0 0 1.7163 1.1387 2.0153 C 0 0 0 0 0 0 2.4355 -0.2101 1.9703 C 0 0 0 0 0 0 1.4666 -1.3896 2.0624 C 0 0 0 0 0 0 0.7019 -1.5234 0.8767 O 0 0 0 0 0 0 -2.2547 -1.1198 -6.3172 H 0 0 0 0 0 0 -1.9117 -2.3994 -5.1275 H 0 0 0 0 0 0 -2.6800 -2.7921 -6.6610 H 0 0 0 0 0 0 -1.9982 -0.2434 -4.1465 H 0 0 0 0 0 0 -2.4131 1.2918 -2.3014 H 0 0 0 0 0 0 -6.1560 -1.4058 -4.1073 H 0 0 0 0 0 0 -6.9439 1.0009 -1.6920 H 0 0 0 0 0 0 -3.5743 2.9505 2.0200 H 0 0 0 0 0 0 -7.5387 4.2281 -1.0514 H 0 0 0 0 0 0 -7.1534 4.9704 0.4617 H 0 0 0 0 0 0 -3.7415 -0.8906 0.3027 H 0 0 0 0 0 0 -1.7489 -2.3120 0.6010 H 0 0 0 0 0 0 -1.2363 2.6201 0.4949 H 0 0 0 0 0 0 1.0668 1.2121 2.8897 H 0 0 0 0 0 0 2.4537 1.9359 2.1122 H 0 0 0 0 0 0 3.1285 -0.2631 2.8101 H 0 0 0 0 0 0 3.0394 -0.2867 1.0656 H 0 0 0 0 0 0 0.8183 -1.3027 2.9365 H 0 0 0 0 0 0 2.0338 -2.3118 2.1906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01504513 > -77.3504 > 0.00012128 > 1 > ZINC01504513-280 $$$$ ZINC01504514 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.9648 3.6382 0.7299 C 0 0 0 0 0 0 3.8672 3.2225 -0.7425 C 0 0 0 0 0 0 3.5627 1.7386 -0.9182 C 0 0 0 0 0 0 4.6490 0.8731 -1.1689 C 0 0 0 0 0 0 4.4615 -0.5084 -1.3402 C 0 0 0 0 0 0 3.1486 -1.0248 -1.2644 C 0 0 0 0 0 0 2.0520 -0.1779 -1.0135 C 0 0 0 0 0 0 2.2398 1.2204 -0.8224 C 0 0 0 0 0 0 1.0941 2.1090 -0.5108 C 0 0 0 0 0 0 0.3988 2.0985 0.7219 C 0 0 0 0 0 0 -0.6795 2.9930 0.8159 C 0 0 0 0 0 0 -1.0503 3.7929 -0.1998 N 0 0 0 0 0 0 -0.3362 3.6935 -1.2984 C 0 0 0 0 0 0 0.6956 2.9114 -1.5232 N 0 0 0 0 0 0 -0.7167 4.4846 -2.3280 N 0 0 0 0 0 0 0.7408 1.2246 1.8477 C 0 0 0 0 0 0 -0.1015 0.4547 2.6153 C 0 0 0 0 0 0 0.7467 -0.4448 3.8444 S 0 0 0 0 0 0 2.2456 0.2763 3.2867 C 0 0 0 0 0 0 2.0691 1.1215 2.2711 N 0 0 0 0 0 0 3.5780 -0.0165 3.8804 C 0 0 0 0 0 0 0.8146 -0.7668 -0.9705 O 0 0 0 0 0 0 5.5866 -1.2686 -1.5763 O 0 0 0 0 0 0 5.4213 -2.6676 -1.7552 C 0 0 0 0 0 0 3.0164 3.5008 1.2480 H 0 0 0 0 0 0 4.7182 3.0506 1.2552 H 0 0 0 0 0 0 4.2374 4.6895 0.8198 H 0 0 0 0 0 0 4.8110 3.4518 -1.2389 H 0 0 0 0 0 0 3.1243 3.8298 -1.2583 H 0 0 0 0 0 0 5.6521 1.2696 -1.2281 H 0 0 0 0 0 0 2.9512 -2.0772 -1.3962 H 0 0 0 0 0 0 -1.2670 3.0620 1.7198 H 0 0 0 0 0 0 -0.0609 4.5906 -3.0835 H 0 0 0 0 0 0 -1.3369 5.2460 -2.1100 H 0 0 0 0 0 0 -1.1713 0.3366 2.5293 H 0 0 0 0 0 0 3.9228 0.8401 4.4589 H 0 0 0 0 0 0 3.5185 -0.8855 4.5353 H 0 0 0 0 0 0 4.3001 -0.2216 3.0898 H 0 0 0 0 0 0 0.0959 -0.1598 -0.8854 H 0 0 0 0 0 0 4.7940 -2.8873 -2.6203 H 0 0 0 0 0 0 6.3947 -3.1257 -1.9296 H 0 0 0 0 0 0 4.9912 -3.1348 -0.8683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 22 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 16 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 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01504514 > -84.0915 > 9.29352e-05 > 1 > ZINC01504514-281 $$$$ ZINC01504518 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.7144 0.3657 2.1762 C 0 0 0 0 0 0 -1.0284 1.6807 2.8988 C 0 0 0 0 0 0 -2.5372 1.9137 3.0709 C 0 0 0 0 0 0 -2.8429 3.2404 3.7576 C 0 0 0 0 0 0 -2.7263 3.2838 5.1631 C 0 0 0 0 0 0 -2.9960 4.4573 5.8857 C 0 0 0 0 0 0 -3.4100 5.6053 5.1741 C 0 0 0 0 0 0 -3.5453 5.5777 3.7728 C 0 0 0 0 0 0 -3.2391 4.4003 3.0314 C 0 0 0 0 0 0 -3.3296 4.3793 1.5492 C 0 0 0 0 0 0 -4.5407 4.5268 0.8447 C 0 0 0 0 0 0 -4.4585 4.4837 -0.5537 C 0 0 0 0 0 0 -3.2902 4.2980 -1.1954 N 0 0 0 0 0 0 -2.2281 4.1658 -0.4301 C 0 0 0 0 0 0 -2.1678 4.1967 0.8831 N 0 0 0 0 0 0 -1.0537 3.9668 -1.0723 N 0 0 0 0 0 0 -5.8109 4.7095 1.5102 C 0 0 0 0 0 0 -6.4016 5.8881 1.7141 N 0 0 0 0 0 0 -7.5967 5.7654 2.4273 C 0 0 0 0 0 0 -7.8932 4.4677 2.7622 C 0 0 0 0 0 0 -6.6828 3.3488 2.1966 S 0 0 0 0 0 0 -8.3918 6.9901 2.7485 C 0 0 0 0 0 0 -3.9927 6.7269 3.1756 O 0 0 0 0 0 0 -2.8454 4.3993 7.2541 O 0 0 0 0 0 0 -3.0652 5.5871 8.0009 C 0 0 0 0 0 0 -1.1082 -0.4914 2.7229 H 0 0 0 0 0 0 0.3621 0.2280 2.0721 H 0 0 0 0 0 0 -1.1467 0.3555 1.1749 H 0 0 0 0 0 0 -0.5413 1.6839 3.8746 H 0 0 0 0 0 0 -0.5910 2.5078 2.3382 H 0 0 0 0 0 0 -3.0413 1.8461 2.1069 H 0 0 0 0 0 0 -2.9624 1.1087 3.6719 H 0 0 0 0 0 0 -2.4170 2.4008 5.7039 H 0 0 0 0 0 0 -3.6427 6.5272 5.6841 H 0 0 0 0 0 0 -5.3402 4.5904 -1.1685 H 0 0 0 0 0 0 -0.2228 4.1292 -0.5290 H 0 0 0 0 0 0 -1.0396 4.2010 -2.0503 H 0 0 0 0 0 0 -8.7469 4.0992 3.3113 H 0 0 0 0 0 0 -7.8392 7.6514 3.4163 H 0 0 0 0 0 0 -8.6265 7.5541 1.8456 H 0 0 0 0 0 0 -9.3343 6.7408 3.2358 H 0 0 0 0 0 0 -4.6936 6.5827 2.5431 H 0 0 0 0 0 0 -2.3869 6.3838 7.6922 H 0 0 0 0 0 0 -4.0956 5.9321 7.9060 H 0 0 0 0 0 0 -2.8806 5.3879 9.0564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01504518 > -95.3805 > 6.75516e-05 > 1 > ZINC01504518-282 $$$$ ZINC01508772 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -8.9122 2.9476 -1.4680 C 0 0 0 0 0 0 -8.8361 1.6291 -0.7185 C 0 0 0 0 0 0 -7.5857 0.9984 -0.5471 C 0 0 0 0 0 0 -7.4511 -0.2315 0.1408 C 0 0 0 0 0 0 -8.6392 -0.8304 0.6486 C 0 0 0 0 0 0 -9.8892 -0.2036 0.4869 C 0 0 0 0 0 0 -9.9986 1.0248 -0.1922 C 0 0 0 0 0 0 -11.3630 1.6717 -0.3515 C 0 0 0 0 0 0 -8.6140 -2.0302 1.3008 O 0 0 0 0 0 0 -6.0954 -0.8234 0.3111 C 0 0 0 0 0 0 -4.9226 -0.0477 0.3640 C 0 0 0 0 0 0 -3.7025 -0.7263 0.5155 C 0 0 0 0 0 0 -3.6703 -2.0686 0.5968 N 0 0 0 0 0 0 -4.8238 -2.6934 0.5512 C 0 0 0 0 0 0 -6.0240 -2.1689 0.4192 N 0 0 0 0 0 0 -4.7752 -4.0431 0.6513 N 0 0 0 0 0 0 -2.4022 -0.0269 0.5953 C 0 0 0 0 0 0 -2.3068 1.2759 1.1373 C 0 0 0 0 0 0 -1.0692 1.9451 1.2083 C 0 0 0 0 0 0 0.1000 1.3219 0.7378 C 0 0 0 0 0 0 0.0202 0.0247 0.1705 C 0 0 0 0 0 0 -1.2202 -0.6380 0.1172 C 0 0 0 0 0 0 1.1369 -0.6089 -0.3253 O 0 0 0 0 0 0 2.2509 0.2487 -0.5474 C 0 0 0 0 0 0 2.4457 1.1642 0.6714 C 0 0 0 0 0 0 1.2983 1.9911 0.8325 O 0 0 0 0 0 0 -9.3150 3.7298 -0.8242 H 0 0 0 0 0 0 -7.9295 3.2712 -1.8116 H 0 0 0 0 0 0 -9.5563 2.8525 -2.3424 H 0 0 0 0 0 0 -6.7078 1.4659 -0.9651 H 0 0 0 0 0 0 -10.7703 -0.6832 0.8882 H 0 0 0 0 0 0 -11.3746 2.6593 0.1097 H 0 0 0 0 0 0 -11.6153 1.7769 -1.4068 H 0 0 0 0 0 0 -12.1438 1.0744 0.1202 H 0 0 0 0 0 0 -7.7468 -2.4196 1.1784 H 0 0 0 0 0 0 -4.9551 1.0277 0.2960 H 0 0 0 0 0 0 -3.8707 -4.4648 0.5245 H 0 0 0 0 0 0 -5.5886 -4.5511 0.3488 H 0 0 0 0 0 0 -3.1890 1.7656 1.5212 H 0 0 0 0 0 0 -1.0118 2.9352 1.6360 H 0 0 0 0 0 0 -1.2689 -1.6308 -0.3057 H 0 0 0 0 0 0 3.1392 -0.3617 -0.7105 H 0 0 0 0 0 0 2.0914 0.8364 -1.4526 H 0 0 0 0 0 0 2.6093 0.5765 1.5759 H 0 0 0 0 0 0 3.3218 1.7983 0.5348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01508772 > -110.82 > 0.000133697 > 1 > ZINC01508772-283 $$$$ ZINC01509539 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.1277 -1.0495 11.6327 C 0 0 0 0 0 0 -2.1974 -0.0342 11.2456 C 0 0 0 0 0 0 -3.0670 0.2480 12.0684 O 0 0 0 0 0 0 -2.1284 0.5626 9.8805 C 0 0 0 0 0 0 -3.1038 1.5080 9.4921 C 0 0 0 0 0 0 -3.0689 2.0904 8.2099 C 0 0 0 0 0 0 -2.0640 1.7332 7.2860 C 0 0 0 0 0 0 -1.0762 0.7985 7.6772 C 0 0 0 0 0 0 -1.1111 0.2155 8.9599 C 0 0 0 0 0 0 -2.0389 2.3761 5.9267 C 0 0 0 0 0 0 -2.4906 3.5087 5.7656 O 0 0 0 0 0 0 -1.5394 1.5974 4.9533 N 0 0 0 0 0 0 -1.3818 1.8473 3.6246 C 0 0 0 0 0 0 -0.5747 1.1302 2.7570 C 0 0 0 0 0 0 -0.6857 1.5696 1.3880 C 0 0 0 0 0 0 -1.5291 2.6420 1.2507 C 0 0 0 0 0 0 -2.2207 3.1245 2.7657 S 0 0 0 0 0 0 -1.8715 3.3385 -0.0255 C 0 0 0 0 0 0 -0.9224 2.9426 -1.1688 C 0 0 0 0 0 0 -0.6253 1.4319 -1.1531 C 0 0 0 0 0 0 0.0041 0.9782 0.1803 C 0 0 0 0 0 0 0.2845 -0.0052 3.2310 C 0 0 0 0 0 0 -0.0244 -0.7427 4.1626 O 0 0 0 0 0 0 1.4747 -0.1107 2.6539 N 0 0 0 0 0 0 -0.1393 -0.5933 11.5909 H 0 0 0 0 0 0 -1.2997 -1.4047 12.6485 H 0 0 0 0 0 0 -1.1564 -1.9057 10.9597 H 0 0 0 0 0 0 -3.8870 1.7947 10.1809 H 0 0 0 0 0 0 -3.8206 2.8168 7.9316 H 0 0 0 0 0 0 -0.2778 0.5223 7.0028 H 0 0 0 0 0 0 -0.3417 -0.4966 9.2192 H 0 0 0 0 0 0 -1.2112 0.6908 5.2580 H 0 0 0 0 0 0 -1.8569 4.4197 0.1179 H 0 0 0 0 0 0 -2.8951 3.0799 -0.2990 H 0 0 0 0 0 0 0.0183 3.4829 -1.0536 H 0 0 0 0 0 0 -1.3388 3.2507 -2.1285 H 0 0 0 0 0 0 0.0207 1.1568 -1.9875 H 0 0 0 0 0 0 -1.5635 0.8953 -1.3028 H 0 0 0 0 0 0 -0.0072 -0.1117 0.2234 H 0 0 0 0 0 0 1.0522 1.2774 0.1812 H 0 0 0 0 0 0 1.7452 0.5586 1.9532 H 0 0 0 0 0 0 2.0981 -0.8332 2.9750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01509539 > 3.6954 > 6.50415e-05 > 1 > ZINC01509539-284 $$$$ ZINC01516389 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.0618 -5.2447 1.2156 C 0 0 0 0 0 0 7.5348 -3.9085 1.7523 C 0 0 0 0 0 0 6.7674 -3.1242 0.6937 C 0 0 0 0 0 0 7.5245 -2.3937 -0.2464 C 0 0 0 0 0 0 6.9077 -1.6308 -1.2515 C 0 0 0 0 0 0 5.4962 -1.5985 -1.3012 C 0 0 0 0 0 0 4.7236 -2.3157 -0.3677 C 0 0 0 0 0 0 5.3439 -3.1072 0.6405 C 0 0 0 0 0 0 4.5323 -3.8858 1.6093 C 0 0 0 0 0 0 3.6813 -3.2908 2.5726 C 0 0 0 0 0 0 2.9822 -4.2002 3.3885 C 0 0 0 0 0 0 3.0966 -5.5319 3.2629 N 0 0 0 0 0 0 3.9211 -5.9514 2.3315 C 0 0 0 0 0 0 4.6318 -5.2261 1.4999 N 0 0 0 0 0 0 4.0482 -7.2929 2.2078 N 0 0 0 0 0 0 3.5197 -1.8352 2.7530 C 0 0 0 0 0 0 4.6504 -0.9942 2.9469 C 0 0 0 0 0 0 4.5098 0.4020 3.1115 C 0 0 0 0 0 0 3.2141 0.9363 3.0844 C 0 0 0 0 0 0 2.1086 0.1339 2.9064 C 0 0 0 0 0 0 2.2249 -1.2551 2.7403 C 0 0 0 0 0 0 0.9858 0.8957 2.9221 O 0 0 0 0 0 0 1.4223 2.2177 3.1115 C 0 0 0 0 0 0 2.8230 2.2285 3.2179 O 0 0 0 0 0 0 3.3626 -2.2031 -0.4769 O 0 0 0 0 0 0 7.7352 -0.9555 -2.1220 O 0 0 0 0 0 0 7.1343 -0.1916 -3.1576 C 0 0 0 0 0 0 7.2450 -5.8842 0.8799 H 0 0 0 0 0 0 8.7349 -5.0952 0.3711 H 0 0 0 0 0 0 8.6094 -5.7858 1.9872 H 0 0 0 0 0 0 8.3749 -3.3019 2.0931 H 0 0 0 0 0 0 6.9258 -4.0785 2.6400 H 0 0 0 0 0 0 8.6040 -2.4179 -0.2024 H 0 0 0 0 0 0 4.9745 -1.0200 -2.0478 H 0 0 0 0 0 0 2.3110 -3.8502 4.1592 H 0 0 0 0 0 0 3.3404 -7.8530 2.6516 H 0 0 0 0 0 0 4.4625 -7.6253 1.3535 H 0 0 0 0 0 0 5.6450 -1.4163 2.9691 H 0 0 0 0 0 0 5.3694 1.0400 3.2531 H 0 0 0 0 0 0 1.3345 -1.8505 2.6003 H 0 0 0 0 0 0 1.1159 2.8292 2.2619 H 0 0 0 0 0 0 0.9827 2.6220 4.0240 H 0 0 0 0 0 0 2.8945 -2.4267 0.3146 H 0 0 0 0 0 0 6.5307 -0.8177 -3.8161 H 0 0 0 0 0 0 6.5153 0.6103 -2.7531 H 0 0 0 0 0 0 7.9141 0.2684 -3.7643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 25 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 16 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01516389 > -65.1627 > 7.28804e-05 > 1 > ZINC01516389-285 $$$$ ZINC01617169 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.1496 8.9655 2.1110 C 0 0 0 0 0 0 6.6947 7.6217 2.0536 O 0 0 0 0 0 0 7.0811 6.8431 0.9827 C 0 0 0 0 0 0 6.5866 5.5250 0.9486 C 0 0 0 0 0 0 6.9139 4.6415 -0.1040 C 0 0 0 0 0 0 7.7603 5.1074 -1.1338 C 0 0 0 0 0 0 8.2730 6.4190 -1.1279 C 0 0 0 0 0 0 7.9280 7.2870 -0.0627 C 0 0 0 0 0 0 9.0928 6.7683 -2.1807 O 0 0 0 0 0 0 9.6275 8.0833 -2.2130 C 0 0 0 0 0 0 6.4274 3.3742 -0.1317 N 0 0 0 0 0 0 5.9315 2.7442 -1.3570 C 0 0 0 0 0 0 4.3988 2.6076 -1.3140 C 0 0 0 0 0 0 3.9428 1.8499 -0.0472 C 0 0 0 0 0 0 4.5577 2.4837 1.2199 C 0 0 0 0 0 0 6.0831 2.6149 1.0715 C 0 0 0 0 0 0 2.4197 1.6221 0.0370 C 0 0 0 0 0 0 1.8533 0.3312 0.0083 C 0 0 0 0 0 0 0.5383 0.1135 0.0852 N 0 0 0 0 0 0 -0.2257 1.1816 0.1863 C 0 0 0 0 0 0 0.1493 2.4375 0.2309 N 0 0 0 0 0 0 1.4709 2.6727 0.1539 C 0 0 0 0 0 0 1.9320 4.3381 0.2104 Cl 0 0 0 0 0 0 -1.5633 0.9567 0.2583 N 0 0 0 0 0 0 2.5807 -0.7848 -0.0956 N 0 0 0 0 0 0 8.2376 9.0157 2.1717 H 0 0 0 0 0 0 6.8069 9.5398 1.2492 H 0 0 0 0 0 0 6.7480 9.4426 3.0049 H 0 0 0 0 0 0 5.9286 5.2096 1.7434 H 0 0 0 0 0 0 8.0466 4.4515 -1.9415 H 0 0 0 0 0 0 8.3134 8.2925 -0.0468 H 0 0 0 0 0 0 10.2466 8.1975 -3.1027 H 0 0 0 0 0 0 8.8375 8.8339 -2.2631 H 0 0 0 0 0 0 10.2592 8.2783 -1.3453 H 0 0 0 0 0 0 6.3956 1.7629 -1.4645 H 0 0 0 0 0 0 6.2084 3.3133 -2.2442 H 0 0 0 0 0 0 4.0568 2.0850 -2.2080 H 0 0 0 0 0 0 3.9664 3.6055 -1.3590 H 0 0 0 0 0 0 4.4215 0.8756 -0.1232 H 0 0 0 0 0 0 4.1426 3.4697 1.4189 H 0 0 0 0 0 0 4.3300 1.8719 2.0936 H 0 0 0 0 0 0 6.5329 1.6239 0.9965 H 0 0 0 0 0 0 6.5182 3.0669 1.9635 H 0 0 0 0 0 0 -2.1365 1.7233 0.5684 H 0 0 0 0 0 0 -1.8540 0.0163 0.4659 H 0 0 0 0 0 0 2.0961 -1.6586 -0.2295 H 0 0 0 0 0 0 3.5586 -0.7556 -0.3306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC01617169 > -108.079 > 7.03967e-05 > 1 > ZINC01617169-286 $$$$ ZINC01633087 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.5809 5.1047 0.1059 C 0 0 0 0 0 0 -2.4074 3.7088 0.2935 O 0 0 0 0 0 0 -1.1470 3.1729 0.1266 C 0 0 0 0 0 0 -0.0030 3.9456 -0.1913 C 0 0 0 0 0 0 1.2540 3.3344 -0.3456 C 0 0 0 0 0 0 1.3916 1.9395 -0.1880 C 0 0 0 0 0 0 0.2542 1.1678 0.1246 C 0 0 0 0 0 0 -1.0167 1.7743 0.2876 C 0 0 0 0 0 0 -2.1629 1.0718 0.5987 O 0 0 0 0 0 0 -2.0657 -0.3281 0.8106 C 0 0 0 0 0 0 2.7428 1.2493 -0.3533 C 0 0 1 0 0 0 2.7141 0.2568 0.1023 H 0 0 0 0 0 0 3.4528 1.1954 -1.7127 C 0 0 2 0 0 0 3.7558 0.1922 -2.0087 H 0 0 0 0 0 0 4.5557 2.0184 -1.0377 C 0 0 0 0 0 0 5.6234 2.5028 -1.3419 O 0 0 0 0 0 0 3.8747 2.0420 0.1495 N 0 0 0 0 0 0 4.2126 2.5537 1.4120 N 0 0 0 0 0 0 4.3831 1.7355 2.4572 C 0 0 0 0 0 0 4.2267 0.5158 2.3893 O 0 0 0 0 0 0 4.8596 2.3910 3.7212 C 0 0 0 0 0 0 4.4229 3.6873 4.0836 C 0 0 0 0 0 0 4.8693 4.2814 5.2807 C 0 0 0 0 0 0 5.7474 3.5827 6.1315 C 0 0 0 0 0 0 6.1745 2.2864 5.7855 C 0 0 0 0 0 0 5.7269 1.6923 4.5892 C 0 0 0 0 0 0 6.1712 4.1479 7.2687 N 0 0 0 0 0 0 2.7800 2.0542 -3.1731 Cl 0 0 0 0 0 0 -2.3132 5.4074 -0.9073 H 0 0 0 0 0 0 -3.6297 5.3590 0.2588 H 0 0 0 0 0 0 -1.9948 5.6793 0.8241 H 0 0 0 0 0 0 -0.0642 5.0141 -0.3254 H 0 0 0 0 0 0 2.1073 3.9469 -0.5974 H 0 0 0 0 0 0 0.3768 0.1026 0.2416 H 0 0 0 0 0 0 -3.0497 -0.7208 1.0662 H 0 0 0 0 0 0 -1.7289 -0.8449 -0.0890 H 0 0 0 0 0 0 -1.3935 -0.5610 1.6375 H 0 0 0 0 0 0 4.4513 3.5329 1.3910 H 0 0 0 0 0 0 3.7335 4.2336 3.4569 H 0 0 0 0 0 0 4.5276 5.2729 5.5399 H 0 0 0 0 0 0 6.8437 1.7356 6.4304 H 0 0 0 0 0 0 6.0535 0.6937 4.3346 H 0 0 0 0 0 0 6.6949 3.6145 7.9476 H 0 0 0 0 0 0 5.7731 5.0145 7.5997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01633087 > 11_S_17_13_6_12 > 13_R_28_15_11_14 > 2.67178 > 7.6328e-05 > 1 > 11_S_17_13_6_12 > 13_R_28_15_11_14 > 11_S_17_13_6_12 > 13_R_28_15_11_14 > ZINC01633087-287 $$$$ ZINC01636524 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 4.3685 3.1453 4.7754 C 0 0 0 0 0 0 3.3357 4.1279 5.3407 C 0 0 0 0 0 0 2.2209 4.4357 4.3444 C 0 0 0 0 0 0 2.3126 5.6399 3.6243 C 0 0 0 0 0 0 1.3472 5.9614 2.6635 C 0 0 0 0 0 0 0.2966 5.0697 2.3981 C 0 0 0 0 0 0 0.1635 3.8359 3.0886 C 0 0 0 0 0 0 1.1320 3.5474 4.1059 C 0 0 0 0 0 0 1.0695 2.3433 4.8591 N 0 0 0 0 0 0 0.6712 2.1773 6.1430 C 0 0 0 0 0 0 0.6927 0.6733 6.8475 S 0 0 0 0 0 0 0.2649 3.3403 6.7129 N 0 0 0 0 0 0 -0.2275 3.5520 8.0086 C 0 0 0 0 0 0 -0.5979 4.7447 8.5286 C 0 0 0 0 0 0 -1.0837 4.7860 9.8704 C 0 0 0 0 0 0 -1.4855 4.8772 10.9529 N 0 0 0 0 0 0 -0.5254 6.0066 7.7805 C 0 0 0 0 0 0 -0.1195 6.1290 6.6285 O 0 0 0 0 0 0 -0.9393 7.0972 8.4264 N 0 0 0 0 0 0 -1.0132 2.8814 2.7168 C 0 0 0 0 0 0 -1.8092 3.3622 1.4774 C 0 0 0 0 0 0 -0.5096 1.4651 2.3520 C 0 0 0 0 0 0 -2.0365 2.8028 3.8682 C 0 0 0 0 0 0 5.1635 2.9591 5.4976 H 0 0 0 0 0 0 3.9120 2.1857 4.5326 H 0 0 0 0 0 0 4.8269 3.5371 3.8670 H 0 0 0 0 0 0 3.8396 5.0562 5.6118 H 0 0 0 0 0 0 2.9306 3.7483 6.2765 H 0 0 0 0 0 0 3.1298 6.3237 3.8018 H 0 0 0 0 0 0 1.4193 6.8901 2.1161 H 0 0 0 0 0 0 -0.3983 5.3784 1.6353 H 0 0 0 0 0 0 1.3030 1.4952 4.3650 H 0 0 0 0 0 0 0.3215 4.1702 6.1274 H 0 0 0 0 0 0 -0.3022 2.6544 8.6064 H 0 0 0 0 0 0 -1.2862 7.0744 9.3750 H 0 0 0 0 0 0 -0.8945 7.9690 7.9205 H 0 0 0 0 0 0 -1.1697 3.4598 0.5990 H 0 0 0 0 0 0 -2.6005 2.6597 1.2128 H 0 0 0 0 0 0 -2.3019 4.3192 1.6530 H 0 0 0 0 0 0 -0.1040 0.9137 3.1961 H 0 0 0 0 0 0 -1.3192 0.8451 1.9653 H 0 0 0 0 0 0 0.2604 1.5088 1.5809 H 0 0 0 0 0 0 -2.3836 3.7963 4.1543 H 0 0 0 0 0 0 -2.9126 2.2196 3.5826 H 0 0 0 0 0 0 -1.6375 2.3286 4.7593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 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 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC01636524 > 9.86953 > 6.77437e-05 > 1 > ZINC01636524-288 $$$$ ZINC01652790 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.0497 -0.8055 2.1680 C 0 0 0 0 0 0 0.9008 -0.6640 1.3449 O 0 0 0 0 0 0 0.9071 0.2818 0.3886 C 0 0 0 0 0 0 1.8667 0.9925 0.1226 O 0 0 0 0 0 0 -0.3123 0.3316 -0.2617 N 0 0 0 0 0 0 -1.5017 -0.3303 0.1306 N 0 0 0 0 0 0 -1.5150 -1.7541 0.1443 C 0 0 0 0 0 0 -1.0444 -2.6000 -0.8323 C 0 0 0 0 0 0 -1.2157 -3.8877 -0.3777 N 0 0 0 0 0 0 -0.9730 -4.7245 -0.8921 H 0 0 0 0 0 0 -1.7667 -3.8627 0.8448 C 0 0 0 0 0 0 -1.9397 -2.5736 1.1591 N 0 3 0 0 0 0 -2.4305 -2.1480 2.3802 N 0 0 0 0 0 0 -2.1752 -5.2512 1.8559 S 0 0 0 0 0 0 -1.7430 -6.7532 0.9315 C 0 0 0 0 0 0 -0.4747 -2.2831 -2.1481 C 0 0 0 0 0 0 -1.1763 -1.4594 -3.0566 C 0 0 0 0 0 0 -0.6283 -1.1529 -4.3167 C 0 0 0 0 0 0 0.6288 -1.6682 -4.6813 C 0 0 0 0 0 0 1.3355 -2.4909 -3.7854 C 0 0 0 0 0 0 0.7849 -2.7984 -2.5264 C 0 0 0 0 0 0 -2.6619 0.3913 0.3978 C 0 0 0 0 0 0 -3.7431 -0.1076 0.7044 O 0 0 0 0 0 0 -2.4481 1.7099 0.2553 O 0 0 0 0 0 0 -3.5096 2.6185 0.5059 C 0 0 0 0 0 0 1.8919 -1.5969 2.9005 H 0 0 0 0 0 0 2.9270 -1.0609 1.5719 H 0 0 0 0 0 0 2.2569 0.1202 2.7071 H 0 0 0 0 0 0 -0.4901 1.0962 -0.8989 H 0 0 0 0 0 0 -3.1980 -1.5093 2.1943 H 0 0 0 0 0 0 -2.8176 -2.9531 2.8571 H 0 0 0 0 0 0 -0.6761 -6.7823 0.7084 H 0 0 0 0 0 0 -1.9848 -7.6347 1.5273 H 0 0 0 0 0 0 -2.3055 -6.8147 -0.0006 H 0 0 0 0 0 0 -2.1463 -1.0555 -2.8020 H 0 0 0 0 0 0 -1.1701 -0.5223 -5.0086 H 0 0 0 0 0 0 1.0525 -1.4305 -5.6479 H 0 0 0 0 0 0 2.3050 -2.8795 -4.0663 H 0 0 0 0 0 0 1.3565 -3.4191 -1.8510 H 0 0 0 0 0 0 -3.1692 3.6423 0.3501 H 0 0 0 0 0 0 -4.3488 2.4327 -0.1658 H 0 0 0 0 0 0 -3.8625 2.5304 1.5344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M CHG 1 12 1 M END > ZINC01652790 > -14.4812 > 0.0001186 > 1 > ZINC01652790-289 $$$$ ZINC01677127 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.0588 -3.3980 -5.4956 C 0 0 0 0 0 0 -1.8602 -2.8698 -4.0889 C 0 0 0 0 0 0 -1.4325 -3.6460 -3.0783 C 0 0 0 0 0 0 -1.2399 -3.1246 -1.7355 C 0 0 0 0 0 0 -1.3064 -1.7909 -1.4648 C 0 0 0 0 0 0 -1.6176 -0.8491 -2.5834 C 0 0 0 0 0 0 -1.4161 0.3641 -2.5305 O 0 0 0 0 0 0 -2.2300 -1.4115 -3.8726 C 0 0 0 0 0 0 -1.1408 -1.1500 -0.0699 C 0 0 0 0 0 0 0.3132 -0.9802 0.4177 C 0 0 0 0 0 0 1.3834 -1.6814 -0.1928 C 0 0 0 0 0 0 2.7070 -1.5150 0.2564 C 0 0 0 0 0 0 2.9859 -0.6395 1.3197 C 0 0 0 0 0 0 1.9372 0.0711 1.9296 C 0 0 0 0 0 0 0.6105 -0.0912 1.4856 C 0 0 0 0 0 0 -0.6269 0.8185 2.2820 Cl 0 0 0 0 0 0 -2.1601 -1.7492 0.9264 C 0 0 0 0 0 0 -3.4893 -1.4650 0.8835 C 0 0 0 0 0 0 -4.4285 -2.0120 1.8526 C 0 0 0 0 0 0 -4.0029 -2.6539 2.9561 C 0 0 0 0 0 0 -2.5212 -2.7807 3.2789 C 0 0 0 0 0 0 -1.6695 -2.6475 2.0116 C 0 0 0 0 0 0 -0.6406 -3.3168 1.9206 O 0 0 0 0 0 0 -4.9545 -3.2423 3.9785 C 0 0 0 0 0 0 -3.9719 -0.6609 -0.0761 O 0 0 0 0 0 0 -0.9323 -4.0253 -0.7886 O 0 0 0 0 0 0 -1.4512 -2.8322 -6.2025 H 0 0 0 0 0 0 -1.7763 -4.4486 -5.5728 H 0 0 0 0 0 0 -3.1043 -3.3055 -5.7910 H 0 0 0 0 0 0 -1.1968 -4.6839 -3.2697 H 0 0 0 0 0 0 -3.3137 -1.3029 -3.8411 H 0 0 0 0 0 0 -1.8628 -0.8187 -4.7103 H 0 0 0 0 0 0 -1.4736 -0.1156 -0.1576 H 0 0 0 0 0 0 1.2175 -2.3604 -1.0141 H 0 0 0 0 0 0 3.5097 -2.0615 -0.2179 H 0 0 0 0 0 0 4.0012 -0.5109 1.6655 H 0 0 0 0 0 0 2.1489 0.7476 2.7443 H 0 0 0 0 0 0 -5.4912 -1.9363 1.6692 H 0 0 0 0 0 0 -2.3271 -3.7575 3.7223 H 0 0 0 0 0 0 -2.2280 -2.0218 4.0042 H 0 0 0 0 0 0 -4.8142 -2.7610 4.9469 H 0 0 0 0 0 0 -5.9957 -3.1106 3.6821 H 0 0 0 0 0 0 -4.7698 -4.3104 4.0975 H 0 0 0 0 0 0 -4.8876 -0.5061 0.0994 H 0 0 0 0 0 0 -0.6824 -3.5755 0.0135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01677127 > 38.2639 > 5.38739e-05 > 1 > ZINC01677127-290 $$$$ ZINC01677127 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.1534 -3.3613 -5.3727 C 0 0 0 0 0 0 -1.8820 -2.8196 -3.9828 C 0 0 0 0 0 0 -1.9031 -3.6104 -2.8925 C 0 0 0 0 0 0 -1.6351 -3.0904 -1.5397 C 0 0 0 0 0 0 -1.3893 -1.6234 -1.3769 C 0 0 0 0 0 0 -1.3694 -0.8553 -2.4920 C 0 0 0 0 0 0 -1.1456 0.4688 -2.4920 O 0 0 0 0 0 0 -1.5838 -1.3308 -3.9192 C 0 0 0 0 0 0 -1.2051 -1.0304 0.0384 C 0 0 2 0 0 0 0.2741 -0.8270 0.4057 C 0 0 0 0 0 0 1.2203 -1.8394 0.1157 C 0 0 0 0 0 0 2.5793 -1.6719 0.4411 C 0 0 0 0 0 0 3.0121 -0.4893 1.0660 C 0 0 0 0 0 0 2.0812 0.5207 1.3693 C 0 0 0 0 0 0 0.7194 0.3589 1.0474 C 0 0 0 0 0 0 -0.3688 1.6404 1.4538 Cl 0 0 0 0 0 0 -2.1697 -1.6151 1.1019 C 0 0 0 0 0 0 -3.5237 -1.5496 0.9660 C 0 0 0 0 0 0 -4.4318 -2.1256 1.9479 C 0 0 0 0 0 0 -3.9852 -2.9518 2.9104 C 0 0 0 0 0 0 -2.5256 -3.3727 2.9702 C 0 0 0 0 0 0 -1.6262 -2.3238 2.3056 C 0 0 0 0 0 0 -0.5300 -2.1085 2.8204 O 0 0 0 0 0 0 -4.8970 -3.5645 3.9546 C 0 0 0 0 0 0 -4.0644 -0.9211 -0.0900 O 0 0 0 0 0 0 -1.5938 -3.8787 -0.5948 O 0 0 0 0 0 0 -1.2918 -3.1931 -6.0195 H 0 0 0 0 0 0 -2.3585 -4.4323 -5.3544 H 0 0 0 0 0 0 -3.0151 -2.8594 -5.8138 H 0 0 0 0 0 0 -2.1153 -4.6654 -2.9797 H 0 0 0 0 0 0 -2.4140 -0.7784 -4.3623 H 0 0 0 0 0 0 -0.6933 -1.1151 -4.5117 H 0 0 0 0 0 0 -1.6072 -0.0266 -0.0662 H 0 0 0 0 0 0 0.9111 -2.7670 -0.3414 H 0 0 0 0 0 0 3.2874 -2.4577 0.2203 H 0 0 0 0 0 0 4.0535 -0.3610 1.3227 H 0 0 0 0 0 0 2.4104 1.4251 1.8591 H 0 0 0 0 0 0 -5.4792 -1.8594 1.9323 H 0 0 0 0 0 0 -2.3913 -4.3370 2.4802 H 0 0 0 0 0 0 -2.2179 -3.4808 4.0103 H 0 0 0 0 0 0 -4.5565 -3.2999 4.9562 H 0 0 0 0 0 0 -5.9252 -3.2184 3.8444 H 0 0 0 0 0 0 -4.8932 -4.6515 3.8682 H 0 0 0 0 0 0 -5.0050 -0.9731 -0.0116 H 0 0 0 0 0 0 -0.9717 0.7388 -1.6018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 2 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 45 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01677127 > 9_R_10_5_17_33 > 31.4389 > 6.9676e-05 > 1 > 9_R_10_5_17_33 > 9_R_10_5_17_33 > ZINC01677127-291 $$$$ ZINC01679432 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.8851 3.1164 1.6074 C 0 0 0 0 0 0 -1.9298 2.4599 0.6877 C 0 0 0 0 0 0 -3.1693 3.3531 0.5421 C 0 0 0 0 0 0 -1.3624 2.0857 -0.6972 C 0 0 0 0 0 0 -0.1674 1.2665 -0.6134 N 0 0 0 0 0 0 1.1123 1.6576 -0.7824 C 0 0 0 0 0 0 2.0588 0.7296 -0.6592 N 0 0 0 0 0 0 1.2996 -0.3983 -0.3850 C 0 0 0 0 0 0 -0.0866 -0.0963 -0.3514 C 0 0 0 0 0 0 -1.1047 -0.9700 -0.1103 N 0 0 0 0 0 0 -0.6355 -2.1898 0.1078 C 0 0 0 0 0 0 0.6134 -2.6363 0.1097 N 0 0 0 0 0 0 1.6079 -1.7540 -0.1395 C 0 0 0 0 0 0 3.2636 -2.3726 -0.1305 S 0 0 0 0 0 0 3.1226 -4.1737 0.0212 C 0 0 0 0 0 0 4.4994 -4.8078 -0.1169 C 0 0 0 0 0 0 5.3121 -4.8735 1.0369 C 0 0 0 0 0 0 6.5849 -5.4707 0.9881 C 0 0 0 0 0 0 7.0578 -6.0120 -0.2196 C 0 0 0 0 0 0 6.2589 -5.9445 -1.3765 C 0 0 0 0 0 0 4.9821 -5.3370 -1.3482 C 0 0 0 0 0 0 4.2005 -5.2896 -2.6006 N 0 3 0 0 0 0 4.2265 -6.2846 -3.3179 O 0 0 0 0 0 0 3.5906 -4.2645 -2.8834 O 0 5 0 0 0 0 -1.5797 -3.1264 0.3701 N 0 0 0 0 0 0 -0.0562 2.4424 1.8248 H 0 0 0 0 0 0 -0.4738 4.0217 1.1602 H 0 0 0 0 0 0 -1.3268 3.3925 2.5654 H 0 0 0 0 0 0 -2.2538 1.5367 1.1725 H 0 0 0 0 0 0 -3.9343 2.8682 -0.0655 H 0 0 0 0 0 0 -3.6153 3.5699 1.5134 H 0 0 0 0 0 0 -2.9230 4.3047 0.0699 H 0 0 0 0 0 0 -1.1283 2.9844 -1.2695 H 0 0 0 0 0 0 -2.1089 1.5354 -1.2726 H 0 0 0 0 0 0 1.3655 2.6857 -1.0025 H 0 0 0 0 0 0 2.7020 -4.4084 0.9996 H 0 0 0 0 0 0 2.4154 -4.5649 -0.7095 H 0 0 0 0 0 0 4.9565 -4.4602 1.9703 H 0 0 0 0 0 0 7.1968 -5.5141 1.8780 H 0 0 0 0 0 0 8.0338 -6.4741 -0.2610 H 0 0 0 0 0 0 6.6299 -6.3566 -2.3042 H 0 0 0 0 0 0 -2.5412 -2.8864 0.1895 H 0 0 0 0 0 0 -1.3052 -4.0947 0.3394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 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 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01679432 > -62.9629 > 0.000118765 > 1 > ZINC01679432-292 $$$$ ZINC01700086 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 6.3886 4.2377 -0.1987 C 0 0 0 0 0 0 5.0881 5.0084 -0.5370 C 0 0 0 0 0 0 5.3153 5.6041 -1.9431 C 0 0 0 0 0 0 4.9807 6.1240 0.5247 C 0 0 0 0 0 0 3.8265 4.1022 -0.5176 C 0 0 0 0 0 0 3.9524 2.7217 -0.2056 C 0 0 0 0 0 0 2.8424 1.8589 -0.1798 C 0 0 0 0 0 0 1.5563 2.3455 -0.4715 C 0 0 0 0 0 0 1.4052 3.7113 -0.7677 C 0 0 0 0 0 0 2.5107 4.5852 -0.7982 C 0 0 0 0 0 0 2.0730 6.5081 -1.2625 Br 0 0 0 0 0 0 0.4734 1.5460 -0.4637 N 0 0 0 0 0 0 0.3579 -0.1440 -0.7849 S 0 0 0 0 0 0 1.0699 -0.8167 0.3113 O 0 0 0 0 0 0 -1.0721 -0.3740 -1.0320 O 0 0 0 0 0 0 1.2623 -0.3420 -2.3194 C 0 0 0 0 0 0 0.6815 0.0998 -3.5233 C 0 0 0 0 0 0 1.3944 -0.0324 -4.7316 C 0 0 0 0 0 0 2.6827 -0.6060 -4.7294 C 0 0 0 0 0 0 3.2595 -1.0488 -3.5211 C 0 0 0 0 0 0 2.5477 -0.9175 -2.3121 C 0 0 0 0 0 0 3.3597 -0.7298 -5.8763 N 0 0 0 0 0 0 6.5867 3.4384 -0.9141 H 0 0 0 0 0 0 7.2583 4.8958 -0.2214 H 0 0 0 0 0 0 6.3565 3.8029 0.8013 H 0 0 0 0 0 0 4.5178 6.2652 -2.2689 H 0 0 0 0 0 0 6.2320 6.1937 -1.9804 H 0 0 0 0 0 0 5.4055 4.8168 -2.6924 H 0 0 0 0 0 0 4.8341 5.7043 1.5206 H 0 0 0 0 0 0 5.8878 6.7284 0.5580 H 0 0 0 0 0 0 4.1630 6.8161 0.3465 H 0 0 0 0 0 0 4.9035 2.2732 0.0297 H 0 0 0 0 0 0 2.9962 0.8220 0.0813 H 0 0 0 0 0 0 0.4285 4.1156 -0.9882 H 0 0 0 0 0 0 -0.4261 1.9980 -0.4829 H 0 0 0 0 0 0 -0.3063 0.5364 -3.5105 H 0 0 0 0 0 0 0.9440 0.3097 -5.6521 H 0 0 0 0 0 0 4.2457 -1.4896 -3.5090 H 0 0 0 0 0 0 2.9799 -1.2541 -1.3814 H 0 0 0 0 0 0 4.2399 -1.2237 -5.9182 H 0 0 0 0 0 0 2.9342 -0.5096 -6.7657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC01700086 > -8.3586 > 7.69923e-05 > 1 > ZINC01700086-293 $$$$ ZINC01738994 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -6.3727 -2.0804 -13.6569 C 0 0 0 0 0 0 -6.4462 -1.4995 -12.4504 C 0 0 0 0 0 0 -5.8526 -2.0856 -11.1885 C 0 0 0 0 0 0 -4.8321 -1.1940 -10.6468 N 0 0 0 0 0 0 -4.1700 -1.3993 -9.4809 C 0 0 0 0 0 0 -4.4237 -2.6963 -8.4554 S 0 0 0 0 0 0 -3.3050 -0.3690 -9.2883 N 0 0 0 0 0 0 -2.3585 -0.1876 -8.2451 C 0 0 0 0 0 0 -1.4032 -1.1764 -7.9174 C 0 0 0 0 0 0 -0.4465 -0.9332 -6.9135 C 0 0 0 0 0 0 -0.4136 0.3067 -6.2441 C 0 0 0 0 0 0 -1.3649 1.2977 -6.5785 C 0 0 0 0 0 0 -2.3217 1.0566 -7.5830 C 0 0 0 0 0 0 0.5180 0.5004 -5.2516 O 0 0 0 0 0 0 1.4139 1.5047 -5.3289 C 0 0 0 0 0 0 1.5111 2.3131 -6.2516 O 0 0 0 0 0 0 2.2017 1.4650 -4.1950 N 0 0 0 0 0 0 3.2828 2.4044 -3.9271 C 0 0 0 0 0 0 3.4361 2.6010 -2.4069 C 0 0 0 0 0 0 4.6079 3.5400 -2.0784 C 0 0 0 0 0 0 5.9194 3.0338 -2.6997 C 0 0 0 0 0 0 5.7722 2.8383 -4.2170 C 0 0 0 0 0 0 4.6004 1.9008 -4.5494 C 0 0 0 0 0 0 -6.8200 -1.6201 -14.5260 H 0 0 0 0 0 0 -5.8658 -3.0249 -13.7956 H 0 0 0 0 0 0 -6.9655 -0.5567 -12.3476 H 0 0 0 0 0 0 -5.4157 -3.0640 -11.3970 H 0 0 0 0 0 0 -6.6515 -2.2325 -10.4594 H 0 0 0 0 0 0 -4.5834 -0.4033 -11.2181 H 0 0 0 0 0 0 -3.4000 0.4193 -9.9059 H 0 0 0 0 0 0 -1.4019 -2.1281 -8.4293 H 0 0 0 0 0 0 0.2686 -1.7021 -6.6608 H 0 0 0 0 0 0 -1.3549 2.2510 -6.0701 H 0 0 0 0 0 0 -3.0330 1.8309 -7.8298 H 0 0 0 0 0 0 1.9894 0.7341 -3.5349 H 0 0 0 0 0 0 3.0324 3.3705 -4.3722 H 0 0 0 0 0 0 2.5149 3.0074 -1.9868 H 0 0 0 0 0 0 3.6013 1.6388 -1.9199 H 0 0 0 0 0 0 4.3887 4.5413 -2.4519 H 0 0 0 0 0 0 4.7192 3.6322 -0.9975 H 0 0 0 0 0 0 6.2063 2.0898 -2.2342 H 0 0 0 0 0 0 6.7264 3.7375 -2.4916 H 0 0 0 0 0 0 6.6975 2.4383 -4.6332 H 0 0 0 0 0 0 5.6116 3.8047 -4.6971 H 0 0 0 0 0 0 4.8260 0.8974 -4.1855 H 0 0 0 0 0 0 4.4960 1.8202 -5.6326 H 0 0 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 M END > ZINC01738994 > -2.34663 > 0.000166954 > 1 > ZINC01738994-294 $$$$ ZINC01741172 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.1376 5.6572 0.1997 C 0 0 0 0 0 0 2.4130 4.1858 -0.1147 C 0 0 0 0 0 0 1.2901 3.4225 0.3010 O 0 0 0 0 0 0 1.3232 2.0574 0.1179 C 0 0 0 0 0 0 0.1970 1.3295 0.5467 C 0 0 0 0 0 0 0.1420 -0.0698 0.3996 C 0 0 0 0 0 0 1.2204 -0.7752 -0.1765 C 0 0 0 0 0 0 2.3482 -0.0458 -0.6142 C 0 0 0 0 0 0 2.4036 1.3543 -0.4687 C 0 0 0 0 0 0 1.1630 -2.2401 -0.3412 C 0 0 0 0 0 0 0.0283 -2.8700 -0.7011 C 0 0 0 0 0 0 2.3476 -2.8960 -0.0458 N 0 0 0 0 0 0 2.4918 -4.2793 -0.0969 N 0 0 0 0 0 0 3.6265 -4.8612 0.3119 C 0 0 0 0 0 0 4.5832 -4.1969 0.7144 O 0 0 0 0 0 0 3.6856 -6.3387 0.1979 C 0 0 0 0 0 0 4.8173 -7.1012 0.1088 C 0 0 0 0 0 0 4.2999 -8.4203 -0.0002 C 0 0 0 0 0 0 2.9744 -8.4785 0.0375 N 0 0 0 0 0 0 2.6003 -7.1874 0.1638 N 0 0 0 0 0 0 1.6321 -6.9214 0.2682 H 0 0 0 0 0 0 5.1460 -9.6512 -0.1289 C 0 0 0 0 0 0 6.5968 -9.2703 -0.5023 C 0 0 0 0 0 0 7.1302 -8.0529 0.2924 C 0 0 0 0 0 0 6.2872 -6.7728 0.0895 C 0 0 0 0 0 0 2.9754 6.2853 -0.1031 H 0 0 0 0 0 0 1.2481 6.0075 -0.3243 H 0 0 0 0 0 0 1.9764 5.8036 1.2678 H 0 0 0 0 0 0 3.3114 3.8602 0.4120 H 0 0 0 0 0 0 2.5803 4.0649 -1.1862 H 0 0 0 0 0 0 -0.6339 1.8537 0.9953 H 0 0 0 0 0 0 -0.7325 -0.6002 0.7458 H 0 0 0 0 0 0 3.1781 -0.5567 -1.0801 H 0 0 0 0 0 0 3.2863 1.8655 -0.8201 H 0 0 0 0 0 0 -0.0381 -3.9412 -0.8028 H 0 0 0 0 0 0 -0.8725 -2.3102 -0.9088 H 0 0 0 0 0 0 3.1437 -2.3900 0.3328 H 0 0 0 0 0 0 1.7360 -4.7867 -0.5254 H 0 0 0 0 0 0 5.1413 -10.1880 0.8198 H 0 0 0 0 0 0 4.7290 -10.3306 -0.8727 H 0 0 0 0 0 0 7.2512 -10.1322 -0.3711 H 0 0 0 0 0 0 6.6287 -9.0215 -1.5637 H 0 0 0 0 0 0 7.1239 -8.3109 1.3525 H 0 0 0 0 0 0 8.1716 -7.8540 0.0372 H 0 0 0 0 0 0 6.5464 -6.0414 0.8560 H 0 0 0 0 0 0 6.5544 -6.3156 -0.8637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC01741172 > 13.6094 > 9.78766e-05 > 1 > ZINC01741172-295 $$$$ ZINC01749961 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -4.7665 0.6661 0.0162 C 0 0 0 0 0 0 -3.5064 1.5178 0.0375 C 0 0 0 0 0 0 -3.5030 2.8776 0.0376 C 0 0 0 0 0 0 -2.1724 3.5463 0.0595 C 0 0 0 0 0 0 -1.9808 5.2053 0.0685 S 0 0 0 0 0 0 -1.0430 2.7537 0.0813 N 0 0 0 0 0 0 -1.1238 1.4636 0.0859 C 0 0 0 0 0 0 -2.3286 0.7844 0.0677 N 0 0 0 0 0 0 -2.4083 -0.2209 0.0708 H 0 0 0 0 0 0 0.0050 0.6801 0.1093 N 0 0 0 0 0 0 -4.8076 3.6842 -0.0091 C 0 0 0 0 0 0 -5.3243 4.0641 1.3891 C 0 0 0 0 0 0 -6.6621 4.8086 1.3271 C 0 0 0 0 0 0 -7.1426 5.1432 2.6571 N 0 0 0 0 0 0 -8.3152 5.7227 2.9736 C 0 0 0 0 0 0 -9.2735 6.0504 1.9925 C 0 0 0 0 0 0 -10.4895 6.6568 2.3606 C 0 0 0 0 0 0 -10.7775 6.9488 3.7148 C 0 0 0 0 0 0 -9.8079 6.6152 4.6897 C 0 0 0 0 0 0 -8.5907 6.0101 4.3234 C 0 0 0 0 0 0 -11.9519 7.5336 4.0689 N 0 0 0 0 0 0 -12.4340 7.5736 5.4476 C 0 0 0 0 0 0 -12.8367 8.1818 3.1036 C 0 0 0 0 0 0 -5.4312 0.9481 0.8337 H 0 0 0 0 0 0 -5.3029 0.8046 -0.9232 H 0 0 0 0 0 0 -4.5490 -0.3971 0.1204 H 0 0 0 0 0 0 0.0452 -0.3268 0.1149 H 0 0 0 0 0 0 0.9251 1.1005 0.1235 H 0 0 0 0 0 0 -4.6910 4.5745 -0.6273 H 0 0 0 0 0 0 -5.5730 3.1055 -0.5238 H 0 0 0 0 0 0 -5.4371 3.1627 1.9929 H 0 0 0 0 0 0 -4.5841 4.6864 1.8944 H 0 0 0 0 0 0 -6.5535 5.7257 0.7452 H 0 0 0 0 0 0 -7.4059 4.1908 0.8216 H 0 0 0 0 0 0 -6.4819 5.0156 3.4103 H 0 0 0 0 0 0 -9.0926 5.8440 0.9491 H 0 0 0 0 0 0 -11.1985 6.8830 1.5801 H 0 0 0 0 0 0 -9.9741 6.8270 5.7340 H 0 0 0 0 0 0 -7.8725 5.7720 5.0933 H 0 0 0 0 0 0 -12.2874 6.6102 5.9378 H 0 0 0 0 0 0 -11.8992 8.3352 6.0164 H 0 0 0 0 0 0 -13.4998 7.7990 5.5025 H 0 0 0 0 0 0 -13.3958 7.4356 2.5377 H 0 0 0 0 0 0 -13.5548 8.8454 3.5869 H 0 0 0 0 0 0 -12.2649 8.7901 2.4014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC01749961 > -7.86953 > 9.58096e-05 > 1 > ZINC01749961-296 $$$$ ZINC01788293 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.4675 2.0575 -1.7005 C 0 0 0 0 0 0 1.1220 2.0039 -0.2035 C 0 0 0 0 0 0 -0.1428 1.2892 0.0444 N 0 0 0 0 0 0 -1.3037 2.1983 0.0888 C 0 0 0 0 0 0 -1.5715 2.7158 1.5112 C 0 0 0 0 0 0 -0.2351 -0.0759 0.2085 C 0 0 0 0 0 0 -1.6747 -0.8835 0.5064 S 0 0 0 0 0 0 1.3151 -0.9365 0.0870 S 0 0 0 0 0 0 0.8821 -2.7001 0.2308 C 0 0 0 0 0 0 2.0743 -3.6158 0.1023 C 0 0 0 0 0 0 2.6814 -4.0968 1.3340 N 0 0 0 0 0 0 3.7110 -4.8702 1.1963 C 0 0 0 0 0 0 4.1830 -5.2016 -0.0636 N 0 0 0 0 0 0 4.9818 -5.7982 -0.1966 H 0 0 0 0 0 0 3.5947 -4.7347 -1.2279 C 0 0 0 0 0 0 4.1502 -5.1220 -2.3305 N 0 0 0 0 0 0 3.6047 -4.7023 -3.5476 C 0 0 0 0 0 0 2.3572 -5.1875 -4.0033 C 0 0 0 0 0 0 1.8405 -4.7683 -5.2446 C 0 0 0 0 0 0 2.5719 -3.8703 -6.0454 C 0 0 0 0 0 0 3.8221 -3.3957 -5.6047 C 0 0 0 0 0 0 4.3380 -3.8147 -4.3627 C 0 0 0 0 0 0 2.4731 -3.8946 -1.0899 N 0 0 0 0 0 0 4.3775 -5.3940 2.2847 N 0 0 0 0 0 0 2.3853 2.6227 -1.8639 H 0 0 0 0 0 0 1.6181 1.0617 -2.1181 H 0 0 0 0 0 0 0.6762 2.5420 -2.2733 H 0 0 0 0 0 0 1.0315 3.0254 0.1683 H 0 0 0 0 0 0 1.9480 1.5840 0.3708 H 0 0 0 0 0 0 -1.1167 3.0488 -0.5679 H 0 0 0 0 0 0 -2.2006 1.7320 -0.3202 H 0 0 0 0 0 0 -1.8146 1.9002 2.1930 H 0 0 0 0 0 0 -0.7071 3.2434 1.9147 H 0 0 0 0 0 0 -2.4136 3.4081 1.5164 H 0 0 0 0 0 0 0.4080 -2.8835 1.1954 H 0 0 0 0 0 0 0.1604 -2.9648 -0.5433 H 0 0 0 0 0 0 1.7908 -5.8777 -3.3955 H 0 0 0 0 0 0 0.8829 -5.1373 -5.5810 H 0 0 0 0 0 0 2.1757 -3.5486 -6.9976 H 0 0 0 0 0 0 4.3876 -2.7105 -6.2188 H 0 0 0 0 0 0 5.2989 -3.4488 -4.0323 H 0 0 0 0 0 0 4.0785 -5.1862 3.2281 H 0 0 0 0 0 0 5.1827 -6.0011 2.2660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 23 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC01788293 > -14.0344 > 9.00451e-05 > 1 > ZINC01788293-297 $$$$ ZINC01788413 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.7512 4.3471 -0.1369 C 0 0 0 0 0 0 3.9007 3.0931 -0.3857 C 0 0 1 0 0 0 3.8817 2.9084 -1.4612 H 0 0 0 0 0 0 4.5158 1.8454 0.2808 C 0 0 0 0 0 0 3.7180 0.5556 -0.0036 C 0 0 0 0 0 0 2.2215 0.7454 0.1002 C 0 0 0 0 0 0 1.6852 2.0071 0.1143 C 0 0 0 0 0 0 -0.0483 1.9799 0.1306 S 0 0 0 0 0 0 -0.0814 0.2283 0.1078 C 0 0 0 0 0 0 1.2067 -0.2801 0.1255 C 0 0 0 0 0 0 1.4657 -1.7573 0.1195 C 0 0 0 0 0 0 0.7716 -2.5600 -0.4969 O 0 0 0 0 0 0 2.4323 -2.1803 0.9231 N 0 0 0 0 0 0 -1.2261 -0.5062 0.0461 N 0 0 0 0 0 0 -2.4915 -0.1579 0.3304 C 0 0 0 0 0 0 -2.8554 0.9627 0.6839 O 0 0 0 0 0 0 -3.5015 -1.2535 0.1264 C 0 0 0 0 0 0 -3.1639 -2.6142 0.3281 C 0 0 0 0 0 0 -4.1309 -3.6225 0.1455 C 0 0 0 0 0 0 -5.4439 -3.2839 -0.2290 C 0 0 0 0 0 0 -5.7938 -1.9329 -0.4179 C 0 0 0 0 0 0 -4.8268 -0.9245 -0.2362 C 0 0 0 0 0 0 -6.3697 -4.2693 -0.4010 O 0 0 0 0 0 0 2.4448 3.2918 0.0786 C 0 0 0 0 0 0 4.8191 4.5790 0.9265 H 0 0 0 0 0 0 5.7658 4.2168 -0.5145 H 0 0 0 0 0 0 4.3242 5.2158 -0.6393 H 0 0 0 0 0 0 5.5528 1.7119 -0.0297 H 0 0 0 0 0 0 4.5400 2.0101 1.3591 H 0 0 0 0 0 0 4.0779 -0.2141 0.6753 H 0 0 0 0 0 0 3.9598 0.2083 -1.0090 H 0 0 0 0 0 0 2.9254 -1.5164 1.4963 H 0 0 0 0 0 0 2.6033 -3.1710 0.9813 H 0 0 0 0 0 0 -1.1011 -1.4687 -0.2380 H 0 0 0 0 0 0 -2.1674 -2.9024 0.6304 H 0 0 0 0 0 0 -3.8661 -4.6590 0.2973 H 0 0 0 0 0 0 -6.7989 -1.6550 -0.6987 H 0 0 0 0 0 0 -5.1020 0.1118 -0.3761 H 0 0 0 0 0 0 -7.2227 -3.9462 -0.6454 H 0 0 0 0 0 0 1.9396 4.0066 -0.5724 H 0 0 0 0 0 0 2.4310 3.7274 1.0784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01788413 > 2_S_24_4_1_3 > -5.55961 > 5.29776e-05 > 1 > 2_S_24_4_1_3 > 2_S_24_4_1_3 > ZINC01788413-298 $$$$ ZINC01788415 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.1048 1.4940 0.0551 C 0 0 0 0 0 0 -0.0195 -0.0387 0.0186 C 0 0 2 0 0 0 -1.0328 -0.4287 -0.0927 H 0 0 0 0 0 0 0.5472 -0.6098 1.3347 C 0 0 0 0 0 0 0.5867 -2.1522 1.3543 C 0 0 0 0 0 0 1.0771 -2.7524 0.0559 C 0 0 0 0 0 0 1.1412 -1.9848 -1.0783 C 0 0 0 0 0 0 1.6279 -2.9063 -2.4640 S 0 0 0 0 0 0 1.7462 -4.3774 -1.5196 C 0 0 0 0 0 0 1.4528 -4.1236 -0.1902 C 0 0 0 0 0 0 1.4876 -5.2120 0.8410 C 0 0 0 0 0 0 1.1439 -6.3677 0.6119 O 0 0 0 0 0 0 2.0291 -4.8890 2.0078 N 0 0 0 0 0 0 2.0518 -5.5939 -2.0491 N 0 0 0 0 0 0 2.6409 -5.9044 -3.2152 C 0 0 0 0 0 0 2.9947 -5.0922 -4.0685 O 0 0 0 0 0 0 2.8005 -7.3797 -3.4607 C 0 0 0 0 0 0 3.0046 -8.2870 -2.3924 C 0 0 0 0 0 0 3.1665 -9.6630 -2.6478 C 0 0 0 0 0 0 3.1371 -10.1456 -3.9689 C 0 0 0 0 0 0 2.9492 -9.2501 -5.0394 C 0 0 0 0 0 0 2.7863 -7.8741 -4.7842 C 0 0 0 0 0 0 3.2962 -11.4790 -4.2016 O 0 0 0 0 0 0 0.8051 -0.5341 -1.1852 C 0 0 0 0 0 0 0.8801 1.9459 0.1775 H 0 0 0 0 0 0 -0.5365 1.8842 -0.8672 H 0 0 0 0 0 0 -0.7319 1.8345 0.8795 H 0 0 0 0 0 0 1.5633 -0.2331 1.4619 H 0 0 0 0 0 0 -0.0213 -0.2461 2.1914 H 0 0 0 0 0 0 1.1987 -2.4581 2.1998 H 0 0 0 0 0 0 -0.4176 -2.5261 1.5576 H 0 0 0 0 0 0 2.3960 -3.9619 2.1434 H 0 0 0 0 0 0 2.1128 -5.6072 2.7087 H 0 0 0 0 0 0 1.8174 -6.3851 -1.4644 H 0 0 0 0 0 0 3.0467 -7.9427 -1.3691 H 0 0 0 0 0 0 3.3182 -10.3505 -1.8281 H 0 0 0 0 0 0 2.9308 -9.6028 -6.0599 H 0 0 0 0 0 0 2.6489 -7.1896 -5.6099 H 0 0 0 0 0 0 3.2683 -11.7074 -5.1175 H 0 0 0 0 0 0 0.2635 -0.3434 -2.1127 H 0 0 0 0 0 0 1.7358 0.0303 -1.2541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01788415 > 2_R_24_4_1_3 > -5.55961 > 4.65434e-05 > 1 > 2_R_24_4_1_3 > 2_R_24_4_1_3 > ZINC01788415-299 $$$$ ZINC01792924 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 9.5983 -0.1444 -0.4306 C 0 0 0 0 0 0 8.2197 -0.7495 -0.3647 C 0 0 0 0 0 0 8.0274 -2.1093 -0.3373 C 0 0 0 0 0 0 6.3455 -2.5169 -0.1946 S 0 0 0 0 0 0 5.8663 -0.8341 -0.1753 C 0 0 0 0 0 0 6.9753 -0.0178 -0.3130 C 0 0 0 0 0 0 6.8486 1.4780 -0.3650 C 0 0 0 0 0 0 5.9832 2.0951 0.2576 O 0 0 0 0 0 0 7.6792 2.0851 -1.2193 N 0 0 0 0 0 0 7.6984 3.5205 -1.4656 C 0 0 0 0 0 0 8.8712 3.9044 -2.3794 C 0 0 0 0 0 0 8.9294 5.4111 -2.6621 C 0 0 0 0 0 0 10.0349 5.6749 -3.4995 O 0 0 0 0 0 0 4.5804 -0.4140 -0.0210 N 0 0 0 0 0 0 3.4267 -1.0832 -0.1777 C 0 0 0 0 0 0 3.3329 -2.2746 -0.4693 O 0 0 0 0 0 0 2.1931 -0.2678 0.0957 C 0 0 0 0 0 0 1.0340 -0.9006 0.5977 C 0 0 0 0 0 0 -0.1363 -0.1577 0.8489 C 0 0 0 0 0 0 -0.1605 1.2259 0.5913 C 0 0 0 0 0 0 0.9835 1.8646 0.0767 C 0 0 0 0 0 0 2.1543 1.1220 -0.1753 C 0 0 0 0 0 0 9.0536 -3.1938 -0.3982 C 0 0 0 0 0 0 9.6705 0.7648 0.1669 H 0 0 0 0 0 0 10.3587 -0.8225 -0.0432 H 0 0 0 0 0 0 9.8765 0.0999 -1.4558 H 0 0 0 0 0 0 8.3116 1.4966 -1.7389 H 0 0 0 0 0 0 6.7508 3.8172 -1.9189 H 0 0 0 0 0 0 7.7753 4.0502 -0.5139 H 0 0 0 0 0 0 9.8103 3.5901 -1.9212 H 0 0 0 0 0 0 8.7915 3.3661 -3.3252 H 0 0 0 0 0 0 8.0139 5.7481 -3.1511 H 0 0 0 0 0 0 9.0341 5.9749 -1.7337 H 0 0 0 0 0 0 10.0738 6.6030 -3.6827 H 0 0 0 0 0 0 4.4758 0.5602 0.2296 H 0 0 0 0 0 0 1.0452 -1.9645 0.7917 H 0 0 0 0 0 0 -1.0155 -0.6520 1.2364 H 0 0 0 0 0 0 -1.0586 1.7953 0.7827 H 0 0 0 0 0 0 0.9619 2.9251 -0.1292 H 0 0 0 0 0 0 3.0147 1.6325 -0.5841 H 0 0 0 0 0 0 9.6466 -3.2181 0.5161 H 0 0 0 0 0 0 8.5861 -4.1718 -0.5173 H 0 0 0 0 0 0 9.7293 -3.0458 -1.2407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 14 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 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC01792924 > 15.9289 > 7.99743e-05 > 1 > ZINC01792924-300 $$$$ ZINC01801667 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.1097 10.6514 0.0565 C 0 0 0 0 0 0 -0.0133 9.6230 0.0406 C 0 0 0 0 0 0 1.3283 9.9322 0.0266 C 0 0 0 0 0 0 2.3229 8.4969 0.0105 S 0 0 0 0 0 0 0.9226 7.4678 0.0227 C 0 0 0 0 0 0 -0.2287 8.2039 0.0382 C 0 0 0 0 0 0 -1.5122 7.4413 0.0499 C 0 0 0 0 0 0 -2.6014 8.0256 0.0642 O 0 0 0 0 0 0 -1.3882 6.0804 0.0438 N 0 0 0 0 0 0 -0.0913 5.4669 0.0272 C 0 0 0 0 0 0 1.0494 6.1014 0.0166 N 0 0 0 0 0 0 -0.0655 3.9730 0.0217 C 0 0 0 0 0 0 1.1543 3.2523 0.0055 C 0 0 0 0 0 0 1.1537 1.8455 0.0006 C 0 0 0 0 0 0 -0.0658 1.1474 0.0119 C 0 0 0 0 0 0 -1.2821 1.8559 0.0280 C 0 0 0 0 0 0 -1.2920 3.2745 0.0330 C 0 0 0 0 0 0 -2.5704 4.0620 0.0501 C 0 0 0 0 0 0 -2.5903 5.3608 0.0548 N 0 0 0 0 0 0 -3.7401 3.3199 0.0607 N 0 0 0 0 0 0 -5.0712 3.9096 0.0776 C 0 0 0 0 0 0 -6.1710 2.8400 0.0863 C 0 0 0 0 0 0 -7.5770 3.4516 0.1042 C 0 0 0 0 0 0 -8.5276 2.4077 0.1113 O 0 0 0 0 0 0 1.9643 11.2835 0.0241 C 0 0 0 0 0 0 -1.7365 10.5407 0.9416 H 0 0 0 0 0 0 -0.7275 11.6713 0.0556 H 0 0 0 0 0 0 -1.7563 10.5467 -0.8151 H 0 0 0 0 0 0 2.1015 3.7736 -0.0033 H 0 0 0 0 0 0 2.0895 1.3047 -0.0118 H 0 0 0 0 0 0 -0.0672 0.0664 0.0081 H 0 0 0 0 0 0 -2.1952 1.2823 0.0362 H 0 0 0 0 0 0 -3.7229 2.3133 0.0570 H 0 0 0 0 0 0 -5.1649 4.5499 0.9567 H 0 0 0 0 0 0 -5.1846 4.5560 -0.7947 H 0 0 0 0 0 0 -6.0710 2.2014 -0.7928 H 0 0 0 0 0 0 -6.0514 2.1954 0.9585 H 0 0 0 0 0 0 -7.7147 4.0765 0.9882 H 0 0 0 0 0 0 -7.7344 4.0825 -0.7722 H 0 0 0 0 0 0 -9.3969 2.7821 0.1223 H 0 0 0 0 0 0 3.0518 11.2082 0.0116 H 0 0 0 0 0 0 1.6597 11.8534 -0.8538 H 0 0 0 0 0 0 1.6797 11.8472 0.9126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 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 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 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 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01801667 > 39.8167 > 5.66805e-05 > 1 > ZINC01801667-301 $$$$ ZINC01871018 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.1852 1.3844 0.6201 C 0 0 0 0 0 0 0.9429 1.9369 -0.0156 C 0 0 0 0 0 0 2.0911 1.1483 -0.2283 C 0 0 0 0 0 0 2.1237 -0.2005 0.2033 C 0 0 0 0 0 0 0.9802 -0.7482 0.8265 C 0 0 0 0 0 0 -0.1676 0.0405 1.0384 C 0 0 0 0 0 0 3.3330 -1.0649 -0.0246 C 0 0 0 0 0 0 3.2101 -2.2804 -0.1692 O 0 0 0 0 0 0 4.5010 -0.4027 0.0019 N 0 0 0 0 0 0 5.7742 -0.8570 -0.1608 C 0 0 0 0 0 0 6.8888 -0.0710 -0.4044 C 0 0 0 0 0 0 8.1160 -0.8292 -0.4482 C 0 0 0 0 0 0 7.9050 -2.1740 -0.2840 C 0 0 0 0 0 0 6.2276 -2.5471 -0.0562 S 0 0 0 0 0 0 8.9533 -3.2380 -0.2749 C 0 0 0 0 0 0 10.2995 -2.7223 -0.8096 C 0 0 0 0 0 0 10.6112 -1.3127 -0.2746 C 0 0 0 0 0 0 9.5159 -0.2944 -0.6520 C 0 0 0 0 0 0 6.7879 1.4196 -0.5651 C 0 0 0 0 0 0 5.9268 2.0919 0.0050 O 0 0 0 0 0 0 7.6411 1.9541 -1.4409 N 0 0 0 0 0 0 7.7608 3.3612 -1.7834 C 0 0 0 0 0 0 9.2486 3.7191 -1.8907 C 0 0 0 0 0 0 9.9126 2.7420 -2.6766 O 0 0 0 0 0 0 -1.0660 1.9890 0.7812 H 0 0 0 0 0 0 0.9262 2.9659 -0.3447 H 0 0 0 0 0 0 2.9390 1.5909 -0.7316 H 0 0 0 0 0 0 0.9863 -1.7819 1.1444 H 0 0 0 0 0 0 -1.0348 -0.3884 1.5194 H 0 0 0 0 0 0 4.4205 0.5954 0.1452 H 0 0 0 0 0 0 9.0815 -3.5917 0.7487 H 0 0 0 0 0 0 8.6229 -4.0989 -0.8575 H 0 0 0 0 0 0 11.0978 -3.4222 -0.5608 H 0 0 0 0 0 0 10.2563 -2.6780 -1.8987 H 0 0 0 0 0 0 10.6867 -1.3657 0.8124 H 0 0 0 0 0 0 11.5821 -0.9697 -0.6333 H 0 0 0 0 0 0 9.6707 0.6195 -0.0771 H 0 0 0 0 0 0 9.6486 -0.0235 -1.7000 H 0 0 0 0 0 0 8.3073 1.3506 -1.9022 H 0 0 0 0 0 0 7.2612 3.5248 -2.7390 H 0 0 0 0 0 0 7.2687 4.0048 -1.0513 H 0 0 0 0 0 0 9.3704 4.7072 -2.3376 H 0 0 0 0 0 0 9.7051 3.7533 -0.8999 H 0 0 0 0 0 0 10.8019 3.0285 -2.8320 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 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 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC01871018 > 7.40979 > 0.000102982 > 1 > ZINC01871018-302 $$$$ ZINC01871022 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.7322 0.5145 0.5303 C 0 0 0 0 0 0 3.9891 1.7035 0.2852 C 0 0 0 0 0 0 2.6682 1.3467 0.2715 C 0 0 0 0 0 0 2.5488 0.0022 0.4925 O 0 0 0 0 0 0 3.8101 -0.4862 0.6486 C 0 0 0 0 0 0 1.4558 2.1631 0.0635 C 0 0 0 0 0 0 1.5497 3.3705 -0.1544 O 0 0 0 0 0 0 0.3078 1.4693 0.1142 N 0 0 0 0 0 0 -0.9820 1.8920 -0.0021 C 0 0 0 0 0 0 -2.0921 1.0790 -0.1603 C 0 0 0 0 0 0 -3.3342 1.8112 -0.1806 C 0 0 0 0 0 0 -3.1436 3.1652 -0.0846 C 0 0 0 0 0 0 -1.4652 3.5771 0.0521 S 0 0 0 0 0 0 -4.2128 4.2081 -0.0707 C 0 0 0 0 0 0 -5.5728 3.6420 -0.5121 C 0 0 0 0 0 0 -5.8262 2.2512 0.0983 C 0 0 0 0 0 0 -4.7292 1.2385 -0.2894 C 0 0 0 0 0 0 -1.9787 -0.4129 -0.2610 C 0 0 0 0 0 0 -1.1401 -1.0610 0.3651 O 0 0 0 0 0 0 -2.7980 -0.9805 -1.1526 N 0 0 0 0 0 0 -2.8313 -2.4071 -1.4434 C 0 0 0 0 0 0 -3.9952 -2.7476 -2.3853 C 0 0 0 0 0 0 -4.0675 -4.2441 -2.7151 C 0 0 0 0 0 0 -5.1638 -4.4690 -3.5756 O 0 0 0 0 0 0 5.8043 0.4063 0.6105 H 0 0 0 0 0 0 4.3614 2.7070 0.1357 H 0 0 0 0 0 0 3.8741 -1.5490 0.8347 H 0 0 0 0 0 0 0.4338 0.4763 0.2719 H 0 0 0 0 0 0 -4.2976 4.6060 0.9412 H 0 0 0 0 0 0 -3.9306 5.0475 -0.7073 H 0 0 0 0 0 0 -6.3728 4.3361 -0.2524 H 0 0 0 0 0 0 -5.5846 3.5512 -1.5992 H 0 0 0 0 0 0 -5.8483 2.3511 1.1845 H 0 0 0 0 0 0 -6.8067 1.8740 -0.1942 H 0 0 0 0 0 0 -4.8329 0.3491 0.3336 H 0 0 0 0 0 0 -4.9085 0.9178 -1.3158 H 0 0 0 0 0 0 -3.4041 -0.3665 -1.6736 H 0 0 0 0 0 0 -1.8807 -2.7014 -1.8918 H 0 0 0 0 0 0 -2.9287 -2.9650 -0.5099 H 0 0 0 0 0 0 -4.9370 -2.4357 -1.9310 H 0 0 0 0 0 0 -3.8951 -2.1816 -3.3128 H 0 0 0 0 0 0 -3.1490 -4.5772 -3.2010 H 0 0 0 0 0 0 -4.1921 -4.8346 -1.8059 H 0 0 0 0 0 0 -5.2105 -5.3905 -3.7877 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 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 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC01871022 > 20.0547 > 5.63514e-05 > 1 > ZINC01871022-303 $$$$ ZINC01896455 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 7.7347 2.2383 1.3378 C 0 0 0 0 0 0 7.2257 2.2291 -0.1102 C 0 0 0 0 0 0 7.7984 1.0401 -0.8972 C 0 0 0 0 0 0 5.7182 2.2495 -0.1397 C 0 0 0 0 0 0 4.8131 1.1580 -0.3079 C 0 0 0 0 0 0 3.5885 1.7536 -0.2327 C 0 0 0 0 0 0 3.7765 3.1021 -0.0414 N 0 0 0 0 0 0 3.0597 3.8107 0.0104 H 0 0 0 0 0 0 5.0874 3.4099 0.0234 N 0 0 0 0 0 0 2.2915 1.0485 -0.3450 C 0 0 0 0 0 0 2.2209 -0.1018 -0.7805 O 0 0 0 0 0 0 1.2074 1.7026 0.0912 N 0 0 0 0 0 0 -0.0469 1.1015 0.0383 N 0 0 0 0 0 0 -1.2270 1.7708 0.3217 C 0 0 0 0 0 0 -1.2850 3.0691 0.6745 C 0 0 0 0 0 0 -2.4457 0.9572 0.1507 C 0 0 0 0 0 0 -2.4819 -0.3843 0.5974 C 0 0 0 0 0 0 -3.6483 -1.1598 0.4460 C 0 0 0 0 0 0 -4.7931 -0.6009 -0.1503 C 0 0 0 0 0 0 -4.7718 0.7341 -0.5926 C 0 0 0 0 0 0 -3.6053 1.5094 -0.4398 C 0 0 0 0 0 0 -6.4649 -1.7114 -0.3673 Br 0 0 0 0 0 0 8.8237 2.2546 1.3757 H 0 0 0 0 0 0 7.3714 3.1189 1.8689 H 0 0 0 0 0 0 7.3901 1.3588 1.8822 H 0 0 0 0 0 0 7.5894 3.1384 -0.5915 H 0 0 0 0 0 0 7.4517 1.0556 -1.9310 H 0 0 0 0 0 0 8.8878 1.0693 -0.9144 H 0 0 0 0 0 0 7.4992 0.0881 -0.4584 H 0 0 0 0 0 0 5.0208 0.1086 -0.4568 H 0 0 0 0 0 0 1.2452 2.6062 0.5312 H 0 0 0 0 0 0 -0.0588 0.1615 -0.3491 H 0 0 0 0 0 0 -2.2337 3.5475 0.8728 H 0 0 0 0 0 0 -0.4065 3.6853 0.7794 H 0 0 0 0 0 0 -1.6173 -0.8245 1.0729 H 0 0 0 0 0 0 -3.6697 -2.1832 0.7905 H 0 0 0 0 0 0 -5.6523 1.1605 -1.0500 H 0 0 0 0 0 0 -3.6028 2.5305 -0.7917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 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 30 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01896455 > -2.41483 > 9.95835e-05 > 1 > ZINC01896455-304 $$$$ ZINC01896455 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 7.9041 2.3606 1.1795 C 0 0 0 0 0 0 7.2243 2.2450 -0.1928 C 0 0 0 0 0 0 7.7902 1.0490 -0.9743 C 0 0 0 0 0 0 5.7319 2.1915 -0.0657 C 0 0 0 0 0 0 4.8292 1.1981 -0.3275 C 0 0 0 0 0 0 3.5634 1.7634 0.0051 C 0 0 0 0 0 0 3.6707 3.0153 0.4438 N 0 0 0 0 0 0 5.3849 4.1501 0.6818 H 0 0 0 0 0 0 4.9958 3.2604 0.3970 N 0 0 0 0 0 0 2.2960 0.9684 -0.1493 C 0 0 0 0 0 0 2.2815 -0.1922 -0.5667 O 0 0 0 0 0 0 1.1920 1.6293 0.2064 N 0 0 0 0 0 0 -0.0700 1.0434 0.1247 N 0 0 0 0 0 0 -1.2482 1.7478 0.3159 C 0 0 0 0 0 0 -1.2927 3.0619 0.6067 C 0 0 0 0 0 0 -2.4750 0.9529 0.1178 C 0 0 0 0 0 0 -2.5651 -0.3655 0.6212 C 0 0 0 0 0 0 -3.7399 -1.1226 0.4437 C 0 0 0 0 0 0 -4.8393 -0.5677 -0.2360 C 0 0 0 0 0 0 -4.7643 0.7451 -0.7356 C 0 0 0 0 0 0 -3.5895 1.5019 -0.5564 C 0 0 0 0 0 0 -6.5230 -1.6518 -0.4907 Br 0 0 0 0 0 0 8.9883 2.4209 1.0807 H 0 0 0 0 0 0 7.5745 3.2514 1.7144 H 0 0 0 0 0 0 7.6743 1.4969 1.8048 H 0 0 0 0 0 0 7.4760 3.1424 -0.7601 H 0 0 0 0 0 0 7.3524 0.9909 -1.9715 H 0 0 0 0 0 0 8.8706 1.1302 -1.0952 H 0 0 0 0 0 0 7.5832 0.1070 -0.4652 H 0 0 0 0 0 0 5.0250 0.2040 -0.7022 H 0 0 0 0 0 0 1.2553 2.5778 0.5479 H 0 0 0 0 0 0 -0.0828 0.0936 -0.2335 H 0 0 0 0 0 0 -2.2364 3.5722 0.7341 H 0 0 0 0 0 0 -0.4024 3.6594 0.7288 H 0 0 0 0 0 0 -1.7359 -0.8002 1.1605 H 0 0 0 0 0 0 -3.8025 -2.1284 0.8321 H 0 0 0 0 0 0 -5.6098 1.1689 -1.2569 H 0 0 0 0 0 0 -3.5440 2.5058 -0.9522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01896455 > 11.7688 > 7.22694e-05 > 1 > ZINC01896455-305 $$$$ ZINC01902225 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 6.3642 -9.5341 2.0473 C 0 0 0 0 0 0 5.0560 -9.6762 1.5162 O 0 0 0 0 0 0 4.3827 -8.5434 1.1071 C 0 0 0 0 0 0 4.9276 -7.2376 1.1835 C 0 0 0 0 0 0 4.1850 -6.1239 0.7497 C 0 0 0 0 0 0 2.8798 -6.2949 0.2394 C 0 0 0 0 0 0 2.3432 -7.5953 0.1469 C 0 0 0 0 0 0 3.0822 -8.7235 0.5819 C 0 0 0 0 0 0 2.6038 -10.0163 0.5236 O 0 0 0 0 0 0 1.3045 -10.2338 -0.0054 C 0 0 0 0 0 0 2.0730 -5.1260 -0.2452 C 0 0 0 0 0 0 1.3151 -5.2378 -1.2083 O 0 0 0 0 0 0 2.2233 -3.9941 0.4614 N 0 0 0 0 0 0 1.4610 -2.8361 0.2839 C 0 0 0 0 0 0 2.1012 -1.6790 -0.0165 C 0 0 0 0 0 0 1.6730 -0.3179 -0.1558 C 0 0 0 0 0 0 2.0672 0.5611 -1.1313 C 0 0 0 0 0 0 1.4634 1.8462 -0.9983 C 0 0 0 0 0 0 0.6238 1.9296 0.0817 C 0 0 0 0 0 0 0.5603 0.4311 0.9667 S 0 0 0 0 0 0 0.0121 -2.9634 0.4669 C 0 0 0 0 0 0 -0.5128 -3.7004 1.3021 O 0 0 0 0 0 0 -0.7129 -2.2395 -0.3966 N 0 0 0 0 0 0 -2.1062 -2.2842 -0.3733 N 0 0 0 0 0 0 6.7477 -10.5166 2.3220 H 0 0 0 0 0 0 7.0484 -9.1073 1.3129 H 0 0 0 0 0 0 6.3647 -8.9173 2.9469 H 0 0 0 0 0 0 5.9207 -7.0649 1.5677 H 0 0 0 0 0 0 4.6357 -5.1437 0.8015 H 0 0 0 0 0 0 1.3497 -7.7009 -0.2630 H 0 0 0 0 0 0 1.0822 -11.3005 0.0169 H 0 0 0 0 0 0 0.5423 -9.7264 0.5874 H 0 0 0 0 0 0 1.2360 -9.9049 -1.0432 H 0 0 0 0 0 0 2.8466 -4.0163 1.2503 H 0 0 0 0 0 0 3.1709 -1.7672 -0.1426 H 0 0 0 0 0 0 2.7562 0.3306 -1.9315 H 0 0 0 0 0 0 1.6642 2.6522 -1.6899 H 0 0 0 0 0 0 0.0408 2.7762 0.4169 H 0 0 0 0 0 0 -0.2482 -1.6382 -1.0624 H 0 0 0 0 0 0 -2.4199 -3.0029 -1.0233 H 0 0 0 0 0 0 -2.3844 -2.5914 0.5596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01902225 > 8.96489 > 7.83714e-05 > 1 > ZINC01902225-306 $$$$ ZINC01921444 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -5.2558 -2.4539 -2.5590 C 0 0 0 0 0 0 -4.9837 -2.5428 -1.0518 C 0 0 0 0 0 0 -5.2104 -3.9645 -0.5267 C 0 0 0 0 0 0 -3.2924 -2.0124 -0.6681 S 0 0 0 0 0 0 -3.4598 -0.1956 -0.7669 C 0 0 0 0 0 0 -2.1756 0.5847 -0.4723 C 0 0 0 0 0 0 -2.2019 1.8124 -0.5001 O 0 0 0 0 0 0 -1.0761 -0.1440 -0.2221 N 0 0 0 0 0 0 0.2320 0.2753 0.0844 C 0 0 0 0 0 0 0.4662 1.4361 0.7629 C 0 0 0 0 0 0 1.8203 1.8643 1.0890 C 0 0 0 0 0 0 2.1213 2.8889 1.6952 O 0 0 0 0 0 0 2.8207 1.0057 0.6601 N 0 0 0 0 0 0 3.7718 1.2635 0.8673 H 0 0 0 0 0 0 2.6206 -0.1825 -0.0207 C 0 0 0 0 0 0 3.5915 -0.8629 -0.3450 O 0 0 0 0 0 0 1.2919 -0.5523 -0.3130 N 0 0 0 0 0 0 1.0327 -1.7897 -0.9787 C 0 0 0 0 0 0 1.4365 -1.9497 -2.3229 C 0 0 0 0 0 0 1.1763 -3.1512 -3.0055 C 0 0 0 0 0 0 0.5100 -4.1994 -2.3466 C 0 0 0 0 0 0 0.1074 -4.0491 -1.0060 C 0 0 0 0 0 0 0.3655 -2.8441 -0.3051 C 0 0 0 0 0 0 -0.0106 -2.6282 1.0051 O 0 0 0 0 0 0 -0.6765 -3.6733 1.6985 C 0 0 0 0 0 0 -6.2691 -2.7808 -2.7942 H 0 0 0 0 0 0 -5.1515 -1.4343 -2.9284 H 0 0 0 0 0 0 -4.5657 -3.0829 -3.1225 H 0 0 0 0 0 0 -5.6710 -1.8776 -0.5270 H 0 0 0 0 0 0 -5.0368 -4.0170 0.5486 H 0 0 0 0 0 0 -6.2329 -4.2954 -0.7110 H 0 0 0 0 0 0 -4.5377 -4.6762 -1.0065 H 0 0 0 0 0 0 -4.2266 0.1303 -0.0638 H 0 0 0 0 0 0 -3.8011 0.0833 -1.7633 H 0 0 0 0 0 0 -1.2003 -1.1459 -0.3034 H 0 0 0 0 0 0 -0.3348 2.0766 1.0994 H 0 0 0 0 0 0 1.9512 -1.1479 -2.8324 H 0 0 0 0 0 0 1.4904 -3.2677 -4.0328 H 0 0 0 0 0 0 0.3093 -5.1234 -2.8695 H 0 0 0 0 0 0 -0.4015 -4.8774 -0.5382 H 0 0 0 0 0 0 -1.6231 -3.9306 1.2214 H 0 0 0 0 0 0 -0.0522 -4.5648 1.7705 H 0 0 0 0 0 0 -0.8996 -3.3448 2.7135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01921444 > -17.885 > 0.000139064 > 1 > ZINC01921444-307 $$$$ ZINC01922492 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.0493 6.3782 11.7554 C 0 0 0 0 0 0 2.2837 6.5749 10.4458 C 0 0 0 0 0 0 1.7528 5.3198 10.0459 O 0 0 0 0 0 0 1.0160 5.2625 8.8833 C 0 0 0 0 0 0 0.5019 4.0045 8.5169 C 0 0 0 0 0 0 -0.2628 3.8497 7.3455 C 0 0 0 0 0 0 -0.5354 4.9570 6.5161 C 0 0 0 0 0 0 -0.0127 6.2226 6.8742 C 0 0 0 0 0 0 0.7523 6.3742 8.0469 C 0 0 0 0 0 0 -1.3034 4.7134 5.3447 N 0 0 0 0 0 0 -1.9068 5.5832 4.5155 C 0 0 0 0 0 0 -1.8820 6.8071 4.6342 O 0 0 0 0 0 0 -2.6485 4.9633 3.3284 C 0 0 1 0 0 0 -3.0429 4.0049 3.6619 H 0 0 0 0 0 0 -3.8754 5.7869 2.8804 C 0 0 0 0 0 0 -1.6926 4.7282 2.2465 N 0 0 0 0 0 0 -0.9773 5.6019 1.5069 C 0 0 0 0 0 0 -0.1716 5.0458 0.6100 N 0 0 0 0 0 0 -0.3285 3.6908 0.7885 N 0 0 0 0 0 0 -1.2210 3.5538 1.7742 C 0 0 0 0 0 0 -1.7279 1.9946 2.4407 S 0 0 0 0 0 0 -0.8135 0.8791 1.3357 C 0 0 0 0 0 0 -1.0709 6.9647 1.6975 N 0 0 0 0 0 0 2.3918 5.9983 12.5376 H 0 0 0 0 0 0 3.8641 5.6655 11.6270 H 0 0 0 0 0 0 3.4769 7.3186 12.1031 H 0 0 0 0 0 0 2.9584 6.9641 9.6816 H 0 0 0 0 0 0 1.4806 7.2982 10.5955 H 0 0 0 0 0 0 0.6995 3.1487 9.1455 H 0 0 0 0 0 0 -0.6395 2.8684 7.0973 H 0 0 0 0 0 0 -0.1754 7.0977 6.2641 H 0 0 0 0 0 0 1.1276 7.3586 8.2792 H 0 0 0 0 0 0 -1.4441 3.7407 5.1203 H 0 0 0 0 0 0 -4.5843 5.9042 3.7009 H 0 0 0 0 0 0 -3.6071 6.7883 2.5440 H 0 0 0 0 0 0 -4.3998 5.2940 2.0617 H 0 0 0 0 0 0 -1.0198 -0.1592 1.5940 H 0 0 0 0 0 0 0.2608 1.0466 1.4211 H 0 0 0 0 0 0 -1.1080 1.0393 0.2980 H 0 0 0 0 0 0 -0.3993 7.5553 1.2314 H 0 0 0 0 0 0 -1.4588 7.3206 2.5650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 20 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 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01922492 > 13_R_16_11_15_14 > -34.0584 > 5.36932e-05 > 1 > 13_R_16_11_15_14 > 13_R_16_11_15_14 > ZINC01922492-308 $$$$ ZINC01930633 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -10.1487 -2.3212 0.1513 C 0 0 0 0 0 0 -9.0942 -1.2295 -0.0816 C 0 0 1 0 0 0 -9.1465 -0.9299 -1.1298 H 0 0 0 0 0 0 -9.3757 0.0261 0.7683 C 0 0 0 0 0 0 -8.3692 1.1681 0.5153 C 0 0 0 0 0 0 -6.9385 0.6918 0.3883 C 0 0 0 0 0 0 -6.6682 -0.6426 0.2264 C 0 0 0 0 0 0 -4.9748 -0.9465 0.0171 S 0 0 0 0 0 0 -4.5928 0.7593 0.1302 C 0 0 0 0 0 0 -5.7422 1.5002 0.3527 C 0 0 0 0 0 0 -5.6969 2.9961 0.4835 C 0 0 0 0 0 0 -4.8928 3.6905 -0.1405 O 0 0 0 0 0 0 -6.5201 3.5145 1.3960 N 0 0 0 0 0 0 -6.6510 4.9215 1.7354 C 0 0 0 0 0 0 -8.1221 5.2228 2.0487 C 0 0 0 0 0 0 -8.6276 4.2333 2.9306 O 0 0 0 0 0 0 -3.3369 1.2635 -0.0196 N 0 0 0 0 0 0 -2.1436 0.6520 0.0551 C 0 0 0 0 0 0 -1.9745 -0.5518 0.2439 O 0 0 0 0 0 0 -0.9659 1.5575 -0.1785 C 0 0 0 0 0 0 0.2118 1.0370 -0.7597 C 0 0 0 0 0 0 1.3309 1.8649 -0.9756 C 0 0 0 0 0 0 1.2850 3.2216 -0.6031 C 0 0 0 0 0 0 0.1223 3.7479 -0.0092 C 0 0 0 0 0 0 -0.9972 2.9201 0.2075 C 0 0 0 0 0 0 -7.6689 -1.7493 0.1852 C 0 0 0 0 0 0 -10.1537 -2.6560 1.1891 H 0 0 0 0 0 0 -11.1495 -1.9597 -0.0866 H 0 0 0 0 0 0 -9.9568 -3.1915 -0.4772 H 0 0 0 0 0 0 -10.3911 0.3881 0.6036 H 0 0 0 0 0 0 -9.3214 -0.2557 1.8210 H 0 0 0 0 0 0 -8.4857 1.8872 1.3235 H 0 0 0 0 0 0 -8.6509 1.6906 -0.3995 H 0 0 0 0 0 0 -7.1237 2.8963 1.9203 H 0 0 0 0 0 0 -6.0277 5.1236 2.6074 H 0 0 0 0 0 0 -6.2958 5.5688 0.9309 H 0 0 0 0 0 0 -8.2196 6.2123 2.4984 H 0 0 0 0 0 0 -8.7152 5.2235 1.1325 H 0 0 0 0 0 0 -9.4948 4.4892 3.2127 H 0 0 0 0 0 0 -3.2948 2.2588 -0.1939 H 0 0 0 0 0 0 0.2545 -0.0061 -1.0421 H 0 0 0 0 0 0 2.2248 1.4563 -1.4243 H 0 0 0 0 0 0 2.1438 3.8563 -0.7674 H 0 0 0 0 0 0 0.0903 4.7871 0.2849 H 0 0 0 0 0 0 -1.8729 3.3437 0.6787 H 0 0 0 0 0 0 -7.3884 -2.4784 -0.5761 H 0 0 0 0 0 0 -7.6389 -2.2769 1.1394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 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 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01930633 > 2_S_26_4_1_3 > 7.98974 > 0.000104505 > 1 > 2_S_26_4_1_3 > 2_S_26_4_1_3 > ZINC01930633-309 $$$$ ZINC01933339 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.2518 -0.2612 7.9359 C 0 0 0 0 0 0 -5.8677 -0.6917 6.5353 C 0 0 0 0 0 0 -6.7896 -0.5521 5.4756 C 0 0 0 0 0 0 -6.4351 -0.9567 4.1732 C 0 0 0 0 0 0 -5.1596 -1.5066 3.9371 C 0 0 0 0 0 0 -4.2343 -1.6471 4.9894 C 0 0 0 0 0 0 -4.5908 -1.2412 6.2908 C 0 0 0 0 0 0 -4.6863 -1.9768 2.2770 S 0 0 0 0 0 0 -5.9105 -2.1123 1.4699 O 0 0 0 0 0 0 -3.7361 -3.0989 2.3729 O 0 0 0 0 0 0 -3.8133 -0.5431 1.7157 C 0 0 0 0 0 0 -4.3464 0.6177 1.0964 C 0 0 0 0 0 0 -5.7202 0.9561 0.6957 C 0 0 0 0 0 0 -5.9504 2.1123 0.1490 N 0 0 0 0 0 0 -4.9077 3.0196 -0.0630 N 0 0 0 0 0 0 -5.1731 3.8896 -0.4994 H 0 0 0 0 0 0 -3.6041 2.8398 0.2521 C 0 0 0 0 0 0 -2.7364 3.6800 0.0402 O 0 0 0 0 0 0 -3.3563 1.5254 0.8812 C 0 0 0 0 0 0 -2.1564 0.9912 1.3477 N 0 0 0 0 0 0 -2.4691 -0.2695 1.8556 C 0 0 0 0 0 0 -1.5153 -1.1117 2.4202 N 0 0 0 0 0 0 -0.8275 1.5970 1.3329 C 0 0 0 0 0 0 0.0541 1.0959 0.1665 C 0 0 0 0 0 0 1.4483 1.7382 0.2207 C 0 0 0 0 0 0 -0.5879 1.3059 -1.2161 C 0 0 0 0 0 0 -6.7085 -1.0929 8.4730 H 0 0 0 0 0 0 -5.3770 0.0702 8.4963 H 0 0 0 0 0 0 -6.9650 0.5633 7.9095 H 0 0 0 0 0 0 -7.7713 -0.1378 5.6568 H 0 0 0 0 0 0 -7.1369 -0.8554 3.3579 H 0 0 0 0 0 0 -3.2577 -2.0651 4.7910 H 0 0 0 0 0 0 -3.8807 -1.3547 7.0977 H 0 0 0 0 0 0 -6.5344 0.2485 0.8543 H 0 0 0 0 0 0 -0.5198 -0.9467 2.4043 H 0 0 0 0 0 0 -1.7664 -2.0840 2.5894 H 0 0 0 0 0 0 -0.3457 1.3674 2.2840 H 0 0 0 0 0 0 -0.9117 2.6818 1.3159 H 0 0 0 0 0 0 0.1883 0.0208 0.2946 H 0 0 0 0 0 0 1.3914 2.8195 0.0888 H 0 0 0 0 0 0 1.9367 1.5450 1.1763 H 0 0 0 0 0 0 2.0958 1.3427 -0.5627 H 0 0 0 0 0 0 0.0629 0.9426 -2.0117 H 0 0 0 0 0 0 -1.5329 0.7701 -1.3070 H 0 0 0 0 0 0 -0.7839 2.3619 -1.4056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01933339 > 54.3526 > 8.5435e-05 > 1 > ZINC01933339-310 $$$$ ZINC01933339 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.3892 -0.2208 7.9104 C 0 0 0 0 0 0 -5.9612 -0.6693 6.5282 C 0 0 0 0 0 0 -6.8329 -0.5010 5.4309 C 0 0 0 0 0 0 -6.4387 -0.9211 4.1449 C 0 0 0 0 0 0 -5.1742 -1.5147 3.9636 C 0 0 0 0 0 0 -4.2978 -1.6825 5.0529 C 0 0 0 0 0 0 -4.6943 -1.2621 6.3382 C 0 0 0 0 0 0 -4.6435 -1.9996 2.3250 S 0 0 0 0 0 0 -5.8186 -2.0853 1.4447 O 0 0 0 0 0 0 -3.7094 -3.1303 2.4483 O 0 0 0 0 0 0 -3.6982 -0.6144 1.7909 C 0 0 0 0 0 0 -4.3266 0.5461 1.2434 C 0 0 0 0 0 0 -5.6506 0.9435 0.9319 C 0 0 0 0 0 0 -5.9026 2.1692 0.4154 N 0 0 0 0 0 0 -4.9273 3.0442 0.1582 N 0 0 0 0 0 0 -1.8336 3.2715 0.0751 H 0 0 0 0 0 0 -3.6414 2.7392 0.4157 C 0 0 0 0 0 0 -2.6913 3.6621 0.1037 O 0 0 0 0 0 0 -3.2956 1.4921 0.9775 C 0 0 0 0 0 0 -2.0853 0.9095 1.3784 N 0 0 0 0 0 0 -2.3577 -0.3675 1.8679 C 0 0 0 0 0 0 -1.3236 -1.1609 2.3377 N 0 0 0 0 0 0 -0.7577 1.5185 1.3288 C 0 0 0 0 0 0 0.0581 1.1067 0.0830 C 0 0 0 0 0 0 1.4262 1.8022 0.0766 C 0 0 0 0 0 0 -0.6755 1.3353 -1.2507 C 0 0 0 0 0 0 -6.9158 -1.0272 8.4216 H 0 0 0 0 0 0 -5.5269 0.0630 8.5145 H 0 0 0 0 0 0 -7.0551 0.6408 7.8521 H 0 0 0 0 0 0 -7.8061 -0.0514 5.5703 H 0 0 0 0 0 0 -7.1018 -0.7968 3.3009 H 0 0 0 0 0 0 -3.3287 -2.1337 4.8946 H 0 0 0 0 0 0 -4.0234 -1.3970 7.1749 H 0 0 0 0 0 0 -6.5019 0.3009 1.0985 H 0 0 0 0 0 0 -0.3446 -0.9316 2.2579 H 0 0 0 0 0 0 -1.5055 -2.1384 2.5433 H 0 0 0 0 0 0 -0.2165 1.2347 2.2328 H 0 0 0 0 0 0 -0.8479 2.6005 1.4019 H 0 0 0 0 0 0 0.2448 0.0338 0.1559 H 0 0 0 0 0 0 1.3254 2.8851 -0.0065 H 0 0 0 0 0 0 1.9829 1.5902 0.9902 H 0 0 0 0 0 0 2.0371 1.4628 -0.7609 H 0 0 0 0 0 0 -0.0746 0.9742 -2.0864 H 0 0 0 0 0 0 -1.6231 0.7979 -1.2949 H 0 0 0 0 0 0 -0.8734 2.3909 -1.4341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01933339 > -9.99349 > 8.20263e-05 > 1 > ZINC01933339-311 $$$$ ZINC01933353 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.1365 1.1347 -0.0193 C 0 0 0 0 0 0 -0.6777 1.6148 1.1909 C 0 0 0 0 0 0 -0.9138 3.1405 1.2188 C 0 0 1 0 0 0 0.0583 3.5950 1.0661 H 0 0 0 0 0 0 -1.7865 3.6544 0.0590 C 0 0 0 0 0 0 -1.4444 3.5739 2.5206 N 0 0 0 0 0 0 -0.8272 4.3993 3.4672 C 0 0 0 0 0 0 -1.6667 4.5474 4.5290 C 0 0 0 0 0 0 -1.2543 5.3928 5.6595 C 0 0 0 0 0 0 -0.0971 5.9804 5.6181 N 0 0 0 0 0 0 0.7471 5.8055 4.5201 N 0 0 0 0 0 0 1.6305 6.2900 4.5728 H 0 0 0 0 0 0 0.5006 5.0578 3.4198 C 0 0 0 0 0 0 1.3003 4.9550 2.4968 O 0 0 0 0 0 0 -2.8609 3.8156 4.3117 C 0 0 0 0 0 0 -2.6866 3.2337 3.0749 C 0 0 0 0 0 0 -3.6154 2.4114 2.4427 N 0 0 0 0 0 0 -4.2951 3.7368 5.3484 S 0 0 0 0 0 0 -5.0476 2.5125 5.0227 O 0 0 0 0 0 0 -3.8742 3.9963 6.7355 O 0 0 0 0 0 0 -5.2481 5.1407 4.7810 C 0 0 0 0 0 0 -5.1541 6.3723 5.4588 C 0 0 0 0 0 0 -5.8764 7.4856 4.9852 C 0 0 0 0 0 0 -6.6840 7.3671 3.8336 C 0 0 0 0 0 0 -6.7713 6.1308 3.1582 C 0 0 0 0 0 0 -6.0506 5.0160 3.6305 C 0 0 0 0 0 0 -7.4639 8.5634 3.3283 C 0 0 0 0 0 0 0.3316 0.0640 0.0476 H 0 0 0 0 0 0 1.1004 1.6421 -0.0733 H 0 0 0 0 0 0 -0.3909 1.3119 -0.9564 H 0 0 0 0 0 0 -1.6243 1.0767 1.2201 H 0 0 0 0 0 0 -0.1424 1.3271 2.0971 H 0 0 0 0 0 0 -2.7596 3.1670 0.0246 H 0 0 0 0 0 0 -1.9567 4.7275 0.1506 H 0 0 0 0 0 0 -1.3028 3.4885 -0.9031 H 0 0 0 0 0 0 -1.9090 5.5266 6.5209 H 0 0 0 0 0 0 -3.4429 1.9098 1.5842 H 0 0 0 0 0 0 -4.4009 2.0512 2.9820 H 0 0 0 0 0 0 -4.5362 6.4552 6.3413 H 0 0 0 0 0 0 -5.8096 8.4277 5.5108 H 0 0 0 0 0 0 -7.3904 6.0312 2.2779 H 0 0 0 0 0 0 -6.1072 4.0662 3.1181 H 0 0 0 0 0 0 -8.4519 8.5899 3.7889 H 0 0 0 0 0 0 -6.9490 9.4946 3.5666 H 0 0 0 0 0 0 -7.5909 8.5180 2.2462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01933353 > 3_R_6_2_5_4 > 59.2755 > 5.90638e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC01933353-312 $$$$ ZINC01933353 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.3901 1.2664 0.0274 C 0 0 0 0 0 0 -0.4635 1.6641 1.2389 C 0 0 0 0 0 0 -0.9868 3.1135 1.1776 C 0 0 1 0 0 0 -0.1396 3.7553 0.9633 H 0 0 0 0 0 0 -1.9364 3.3855 -0.0072 C 0 0 0 0 0 0 -1.5469 3.5287 2.4736 N 0 0 0 0 0 0 -0.9217 4.3730 3.4102 C 0 0 0 0 0 0 -1.8363 4.5573 4.4883 C 0 0 0 0 0 0 -1.4352 5.4307 5.5293 C 0 0 0 0 0 0 -0.2333 6.0492 5.4901 N 0 0 0 0 0 0 0.6333 5.8441 4.4967 N 0 0 0 0 0 0 1.1617 4.0342 2.0449 H 0 0 0 0 0 0 0.3326 5.0250 3.4714 C 0 0 0 0 0 0 1.2961 4.8309 2.5294 O 0 0 0 0 0 0 -2.9818 3.7541 4.2113 C 0 0 0 0 0 0 -2.7770 3.1311 3.0151 C 0 0 0 0 0 0 -3.5915 2.2335 2.3458 N 0 0 0 0 0 0 -4.3706 3.7330 5.2941 S 0 0 0 0 0 0 -5.1575 2.5356 4.9572 O 0 0 0 0 0 0 -3.8599 3.9383 6.6579 O 0 0 0 0 0 0 -5.2911 5.1820 4.7899 C 0 0 0 0 0 0 -5.1198 6.3981 5.4797 C 0 0 0 0 0 0 -5.8143 7.5464 5.0501 C 0 0 0 0 0 0 -6.6710 7.4773 3.9304 C 0 0 0 0 0 0 -6.8352 6.2559 3.2422 C 0 0 0 0 0 0 -6.1413 5.1064 3.6699 C 0 0 0 0 0 0 -7.4199 8.7122 3.4731 C 0 0 0 0 0 0 0.7824 0.2560 0.1478 H 0 0 0 0 0 0 1.2412 1.9360 -0.0999 H 0 0 0 0 0 0 -0.1898 1.2801 -0.8956 H 0 0 0 0 0 0 -1.2937 0.9641 1.3386 H 0 0 0 0 0 0 0.1409 1.5362 2.1385 H 0 0 0 0 0 0 -2.7483 2.6637 -0.0773 H 0 0 0 0 0 0 -2.3778 4.3804 0.0627 H 0 0 0 0 0 0 -1.3986 3.3447 -0.9548 H 0 0 0 0 0 0 -2.0609 5.6400 6.3836 H 0 0 0 0 0 0 -3.3290 1.7561 1.4970 H 0 0 0 0 0 0 -4.4042 1.8446 2.8142 H 0 0 0 0 0 0 -4.4635 6.4436 6.3370 H 0 0 0 0 0 0 -5.6873 8.4778 5.5840 H 0 0 0 0 0 0 -7.4923 6.1954 2.3861 H 0 0 0 0 0 0 -6.2555 4.1668 3.1483 H 0 0 0 0 0 0 -8.3781 8.7838 3.9885 H 0 0 0 0 0 0 -6.8480 9.6162 3.6853 H 0 0 0 0 0 0 -7.6093 8.6802 2.3997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01933353 > 3_R_6_2_5_4 > 2.39226 > 0.000129176 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC01933353-313 $$$$ ZINC01950932 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 7.6991 0.0946 1.7065 C 0 0 0 0 0 0 7.2722 -0.0230 0.2377 C 0 0 0 0 0 0 5.9743 -0.6861 0.0954 N 0 0 0 0 0 0 6.1003 -2.1276 -0.1315 C 0 0 0 0 0 0 6.0972 -2.4765 -1.6254 C 0 0 0 0 0 0 4.7776 -0.0332 0.1632 C 0 0 0 0 0 0 4.7085 1.3321 0.5401 C 0 0 0 0 0 0 3.4757 2.0085 0.6112 C 0 0 0 0 0 0 2.2853 1.3268 0.3043 C 0 0 0 0 0 0 0.9791 1.9682 0.3527 C 0 0 0 0 0 0 -0.1595 1.3077 0.0535 C 0 0 0 0 0 0 -0.0843 -0.1469 -0.3234 C 0 0 0 0 0 0 -1.0854 -0.8257 -0.5562 O 0 0 0 0 0 0 1.1662 -0.7104 -0.3737 O 0 0 0 0 0 0 2.3228 -0.0256 -0.0725 C 0 0 0 0 0 0 3.5605 -0.6954 -0.1401 C 0 0 0 0 0 0 -1.4628 1.9835 0.0979 C 0 0 0 0 0 0 -1.5684 3.2504 -0.3581 C 0 0 0 0 0 0 -2.5709 1.3158 0.6130 N 0 0 0 0 0 0 -3.8596 1.8681 0.6243 N 0 0 0 0 0 0 -4.5008 2.3954 1.6880 C 0 0 0 0 0 0 -6.0479 2.9579 1.6558 S 0 0 0 0 0 0 -3.7290 2.4192 2.7837 N 0 0 0 0 0 0 7.7922 -0.8884 2.1686 H 0 0 0 0 0 0 8.6662 0.5907 1.7889 H 0 0 0 0 0 0 6.9815 0.6684 2.2923 H 0 0 0 0 0 0 8.0332 -0.5791 -0.3124 H 0 0 0 0 0 0 7.2512 0.9590 -0.2358 H 0 0 0 0 0 0 7.0246 -2.4931 0.3191 H 0 0 0 0 0 0 5.3074 -2.6652 0.3895 H 0 0 0 0 0 0 6.1918 -3.5527 -1.7705 H 0 0 0 0 0 0 5.1774 -2.1567 -2.1146 H 0 0 0 0 0 0 6.9298 -1.9993 -2.1425 H 0 0 0 0 0 0 5.5969 1.8898 0.7903 H 0 0 0 0 0 0 3.4528 3.0484 0.9019 H 0 0 0 0 0 0 0.9529 3.0080 0.6421 H 0 0 0 0 0 0 3.5468 -1.7311 -0.4392 H 0 0 0 0 0 0 -2.5010 3.7964 -0.3373 H 0 0 0 0 0 0 -0.7213 3.7789 -0.7707 H 0 0 0 0 0 0 -2.5263 0.2992 0.6253 H 0 0 0 0 0 0 -4.3545 1.8140 -0.2583 H 0 0 0 0 0 0 -2.7773 2.0979 2.6967 H 0 0 0 0 0 0 -4.1065 2.8002 3.6372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 16 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC01950932 > -20.9914 > 6.0241e-05 > 1 > ZINC01950932-314 $$$$ ZINC02005264 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -9.9221 0.9335 0.9120 C 0 0 0 0 0 0 -9.7088 2.3211 0.7051 O 0 0 0 0 0 0 -8.4551 2.8398 0.9569 C 0 0 0 0 0 0 -7.3668 2.0641 1.4272 C 0 0 0 0 0 0 -6.1130 2.6564 1.6644 C 0 0 0 0 0 0 -5.9195 4.0348 1.4233 C 0 0 0 0 0 0 -7.0068 4.8089 0.9674 C 0 0 0 0 0 0 -8.2760 4.2242 0.7331 C 0 0 0 0 0 0 -9.3746 4.9276 0.2805 O 0 0 0 0 0 0 -9.3320 6.3480 0.2321 C 0 0 0 0 0 0 -9.3936 6.9979 1.6188 C 0 0 0 0 0 0 -9.9861 8.3927 1.3821 C 0 0 0 0 0 0 -10.7278 8.3224 0.0375 C 0 0 0 0 0 0 -10.5968 6.8733 -0.4436 C 0 0 0 0 0 0 -4.5940 4.6944 1.6799 C 0 0 0 0 0 0 -4.5369 5.8858 1.9808 O 0 0 0 0 0 0 -3.5294 3.9049 1.4806 N 0 0 0 0 0 0 -2.1479 4.1752 1.6626 C 0 0 0 0 0 0 -1.5842 5.4481 1.9967 C 0 0 0 0 0 0 -0.2191 5.3941 2.1052 C 0 0 0 0 0 0 0.3926 3.7876 1.8002 S 0 0 0 0 0 0 -1.2222 3.1678 1.5125 C 0 0 0 0 0 0 -1.3854 1.7276 1.1815 C 0 0 0 0 0 0 -2.5031 1.2294 1.0812 O 0 0 0 0 0 0 -0.2981 0.9918 0.9746 N 0 0 0 0 0 0 -9.7626 0.6570 1.9549 H 0 0 0 0 0 0 -10.9540 0.6885 0.6609 H 0 0 0 0 0 0 -9.2756 0.3308 0.2728 H 0 0 0 0 0 0 -7.4687 1.0075 1.6191 H 0 0 0 0 0 0 -5.3086 2.0374 2.0369 H 0 0 0 0 0 0 -6.8373 5.8614 0.8010 H 0 0 0 0 0 0 -8.4733 6.7090 -0.3359 H 0 0 0 0 0 0 -10.0658 6.4215 2.2562 H 0 0 0 0 0 0 -8.4254 7.0355 2.1182 H 0 0 0 0 0 0 -9.1910 9.1376 1.3290 H 0 0 0 0 0 0 -10.6489 8.6821 2.1986 H 0 0 0 0 0 0 -10.2567 8.9972 -0.6785 H 0 0 0 0 0 0 -11.7729 8.6210 0.1278 H 0 0 0 0 0 0 -10.5564 6.7881 -1.5299 H 0 0 0 0 0 0 -11.4576 6.2967 -0.1012 H 0 0 0 0 0 0 -3.7358 2.9535 1.2017 H 0 0 0 0 0 0 -2.1679 6.3453 2.1457 H 0 0 0 0 0 0 0.4607 6.1988 2.3467 H 0 0 0 0 0 0 -0.4206 0.0191 0.7423 H 0 0 0 0 0 0 0.6170 1.4058 1.0486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC02005264 > 14.8515 > 8.27285e-05 > 1 > ZINC02005264-315 $$$$ ZINC02050813 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.0775 -7.3631 -3.3187 C 0 0 0 0 0 0 -4.3486 -7.9106 -3.5811 C 0 0 0 0 0 0 -5.2793 -8.0646 -2.5382 C 0 0 0 0 0 0 -4.9403 -7.6674 -1.2326 C 0 0 0 0 0 0 -3.6702 -7.1196 -0.9663 C 0 0 0 0 0 0 -2.7222 -6.9722 -2.0091 C 0 0 0 0 0 0 -1.4287 -6.4108 -1.8259 N 0 0 0 0 0 0 -0.7184 -6.2660 -0.6927 C 0 0 0 0 0 0 -1.0851 -6.6533 0.4137 O 0 0 0 0 0 0 0.6461 -5.5949 -0.8340 C 0 0 0 0 0 0 0.9513 -4.6093 0.3156 C 0 0 1 0 0 0 0.8206 -5.0872 1.2877 H 0 0 0 0 0 0 2.3654 -4.0692 0.2332 C 0 0 0 0 0 0 2.6105 -2.8385 0.1205 N 0 0 0 0 0 0 1.3730 -2.1178 0.1104 C 0 0 0 0 0 0 1.3886 -0.8375 0.0028 N 0 0 0 0 0 0 0.2019 -0.1803 0.0028 N 0 0 0 0 0 0 0.1262 1.2074 -0.1205 C 0 0 0 0 0 0 1.1967 2.0170 -0.2542 C 0 0 0 0 0 0 1.1067 3.5288 -0.3755 C 0 0 0 0 0 0 -0.3286 4.0173 -0.6414 C 0 0 0 0 0 0 -1.3462 3.2535 0.2175 C 0 0 0 0 0 0 -1.2967 1.7437 -0.0765 C 0 0 0 0 0 0 -0.0898 -3.1356 0.2448 S 0 0 0 0 0 0 3.3780 -4.9874 0.2806 O 0 0 0 0 0 0 -6.5002 -8.5893 -2.7926 F 0 0 0 0 0 0 -2.3786 -7.2549 -4.1350 H 0 0 0 0 0 0 -4.6154 -8.2144 -4.5824 H 0 0 0 0 0 0 -5.6589 -7.7816 -0.4347 H 0 0 0 0 0 0 -3.4513 -6.8141 0.0458 H 0 0 0 0 0 0 -0.9632 -6.1162 -2.6691 H 0 0 0 0 0 0 0.7253 -5.0830 -1.7937 H 0 0 0 0 0 0 1.3887 -6.3937 -0.8446 H 0 0 0 0 0 0 -0.6316 -0.7497 0.1133 H 0 0 0 0 0 0 2.1945 1.6015 -0.2585 H 0 0 0 0 0 0 1.4839 3.9587 0.5529 H 0 0 0 0 0 0 1.7698 3.8655 -1.1728 H 0 0 0 0 0 0 -0.3983 5.0894 -0.4535 H 0 0 0 0 0 0 -0.5715 3.8741 -1.6953 H 0 0 0 0 0 0 -1.1287 3.4266 1.2725 H 0 0 0 0 0 0 -2.3527 3.6348 0.0425 H 0 0 0 0 0 0 -1.7508 1.5546 -1.0500 H 0 0 0 0 0 0 -1.8882 1.1997 0.6610 H 0 0 0 0 0 0 4.1574 -4.4527 0.2447 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02050813 > 11_S_24_13_10_12 > -27.7893 > 6.18627e-05 > 1 > 11_S_24_13_10_12 > 11_S_24_13_10_12 > ZINC02050813-316 $$$$ ZINC02052064 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 9.3849 6.1750 6.4869 C 0 0 0 0 0 0 8.4783 4.9721 6.6483 C 0 0 0 0 0 0 9.0332 3.6865 6.8024 C 0 0 0 0 0 0 8.1910 2.5671 6.9510 C 0 0 0 0 0 0 6.7912 2.7352 6.9548 C 0 0 0 0 0 0 6.2233 4.0246 6.8148 C 0 0 0 0 0 0 7.0782 5.1360 6.6526 C 0 0 0 0 0 0 4.8234 4.2741 6.7882 N 0 0 0 0 0 0 3.8092 3.4966 7.2078 C 0 0 0 0 0 0 3.9424 2.4012 7.7477 O 0 0 0 0 0 0 2.4042 4.0606 7.0080 C 0 0 0 0 0 0 1.3988 2.9983 6.5120 C 0 0 1 0 0 0 1.4086 2.1176 7.1560 H 0 0 0 0 0 0 -0.0159 3.5412 6.4634 C 0 0 0 0 0 0 -0.6852 3.5824 5.3967 N 0 0 0 0 0 0 0.1018 3.0327 4.3337 C 0 0 0 0 0 0 -0.3896 2.9762 3.1478 N 0 0 0 0 0 0 0.3768 2.4458 2.1624 N 0 0 0 0 0 0 -0.0762 2.3555 0.8459 C 0 0 0 0 0 0 -1.2834 2.7825 0.4368 C 0 0 0 0 0 0 0.9185 1.7251 -0.1059 C 0 0 0 0 0 0 1.7332 2.4835 4.8140 S 0 0 0 0 0 0 -0.5409 3.9963 7.6416 O 0 0 0 0 0 0 8.7861 1.1834 7.1130 C 0 0 0 0 0 0 8.9141 6.9388 5.8675 H 0 0 0 0 0 0 9.6081 6.6106 7.4611 H 0 0 0 0 0 0 10.3260 5.8931 6.0135 H 0 0 0 0 0 0 10.1064 3.5580 6.8054 H 0 0 0 0 0 0 6.1696 1.8589 7.0608 H 0 0 0 0 0 0 6.6643 6.1271 6.5379 H 0 0 0 0 0 0 4.5592 5.1789 6.4349 H 0 0 0 0 0 0 2.4230 4.9061 6.3192 H 0 0 0 0 0 0 2.0838 4.4527 7.9740 H 0 0 0 0 0 0 1.2938 2.1056 2.4375 H 0 0 0 0 0 0 -1.5871 2.6895 -0.5949 H 0 0 0 0 0 0 -1.9887 3.2311 1.1218 H 0 0 0 0 0 0 0.4877 0.8320 -0.5596 H 0 0 0 0 0 0 1.8451 1.4366 0.3916 H 0 0 0 0 0 0 1.1682 2.4249 -0.9040 H 0 0 0 0 0 0 -1.4171 4.2586 7.4009 H 0 0 0 0 0 0 8.1528 0.4317 6.6407 H 0 0 0 0 0 0 9.7746 1.1249 6.6567 H 0 0 0 0 0 0 8.8798 0.9372 8.1709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02052064 > 12_S_22_14_11_13 > -33.5 > 0.000146547 > 1 > 12_S_22_14_11_13 > 12_S_22_14_11_13 > ZINC02052064-317 $$$$ ZINC02052066 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 6.4649 -4.7845 -4.7821 C 0 0 0 0 0 0 6.1877 -4.3719 -3.3509 C 0 0 0 0 0 0 7.1626 -4.5802 -2.3557 C 0 0 0 0 0 0 6.9064 -4.1955 -1.0249 C 0 0 0 0 0 0 5.6692 -3.6100 -0.6874 C 0 0 0 0 0 0 4.6769 -3.4091 -1.6773 C 0 0 0 0 0 0 4.9518 -3.7862 -3.0095 C 0 0 0 0 0 0 3.4140 -2.8073 -1.4213 N 0 0 0 0 0 0 2.7718 -2.6342 -0.2522 C 0 0 0 0 0 0 3.1811 -3.0269 0.8375 O 0 0 0 0 0 0 1.4251 -1.9179 -0.3261 C 0 0 0 0 0 0 1.2284 -0.8962 0.8153 C 0 0 2 0 0 0 1.4050 -1.3562 1.7888 H 0 0 0 0 0 0 -0.1687 -0.3074 0.8094 C 0 0 0 0 0 0 -0.3781 0.9284 0.6817 N 0 0 0 0 0 0 0.8803 1.6037 0.5745 C 0 0 0 0 0 0 0.9023 2.8809 0.4357 N 0 0 0 0 0 0 2.1088 3.4935 0.3419 N 0 0 0 0 0 0 2.2221 4.8747 0.1802 C 0 0 0 0 0 0 1.1715 5.7090 0.0960 C 0 0 0 0 0 0 3.6507 5.3710 0.1063 C 0 0 0 0 0 0 2.3127 0.5371 0.6416 S 0 0 0 0 0 0 -1.2074 -1.1870 0.9446 O 0 0 0 0 0 0 7.9552 -4.4153 0.0459 C 0 0 0 0 0 0 6.1254 -5.8067 -4.9508 H 0 0 0 0 0 0 5.9488 -4.1295 -5.4845 H 0 0 0 0 0 0 7.5320 -4.7367 -5.0017 H 0 0 0 0 0 0 8.1090 -5.0344 -2.6129 H 0 0 0 0 0 0 5.5034 -3.3162 0.3381 H 0 0 0 0 0 0 4.2104 -3.6353 -3.7804 H 0 0 0 0 0 0 2.9164 -2.4981 -2.2399 H 0 0 0 0 0 0 0.6565 -2.6897 -0.2701 H 0 0 0 0 0 0 1.3031 -1.4259 -1.2917 H 0 0 0 0 0 0 2.9260 2.8936 0.4092 H 0 0 0 0 0 0 0.1544 5.3478 0.1501 H 0 0 0 0 0 0 1.3127 6.7719 -0.0287 H 0 0 0 0 0 0 3.8219 5.8789 -0.8433 H 0 0 0 0 0 0 3.8419 6.0817 0.9109 H 0 0 0 0 0 0 4.3772 4.5622 0.1917 H 0 0 0 0 0 0 -1.9682 -0.6251 0.9428 H 0 0 0 0 0 0 7.7804 -5.3646 0.5526 H 0 0 0 0 0 0 8.9573 -4.4333 -0.3833 H 0 0 0 0 0 0 7.9224 -3.6185 0.7896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02052066 > 12_R_22_14_11_13 > -33.5 > 7.18027e-05 > 1 > 12_R_22_14_11_13 > 12_R_22_14_11_13 > ZINC02052066-318 $$$$ ZINC02064738 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 8.5061 10.0001 -2.5470 C 0 0 0 0 0 0 8.0893 9.7283 -1.2306 C 0 0 0 0 0 0 6.7309 9.4786 -0.9548 C 0 0 0 0 0 0 5.7723 9.5062 -1.9974 C 0 0 0 0 0 0 6.2031 9.7685 -3.3163 C 0 0 0 0 0 0 7.5618 10.0180 -3.5901 C 0 0 0 0 0 0 4.3874 9.2452 -1.8062 N 0 0 0 0 0 0 3.6636 9.2706 -0.6727 C 0 0 0 0 0 0 4.1042 9.5783 0.4319 O 0 0 0 0 0 0 2.1854 8.9129 -0.8112 C 0 0 0 0 0 0 1.6750 8.0199 0.3411 C 0 0 1 0 0 0 1.9095 8.4593 1.3118 H 0 0 0 0 0 0 0.1768 7.8017 0.2629 C 0 0 0 0 0 0 -0.3318 6.6541 0.1539 N 0 0 0 0 0 0 0.7183 5.6804 0.1427 C 0 0 0 0 0 0 0.4229 4.4341 0.0383 N 0 0 0 0 0 0 1.4362 3.5343 0.0363 N 0 0 0 0 0 0 1.1839 2.1719 -0.0836 C 0 0 0 0 0 0 0.0092 1.5571 -0.2142 C 0 0 0 0 0 0 0.1545 0.0633 -0.3136 C 0 0 0 0 0 0 1.6810 -0.1715 -0.2242 C 0 0 0 0 0 0 2.3450 1.2167 -0.0689 C 0 0 0 0 0 0 2.3684 6.3542 0.2714 S 0 0 0 0 0 0 -0.6108 8.9190 0.3105 O 0 0 0 0 0 0 9.5490 10.1918 -2.7555 H 0 0 0 0 0 0 8.8118 9.7086 -0.4277 H 0 0 0 0 0 0 6.4514 9.2612 0.0651 H 0 0 0 0 0 0 5.4954 9.7878 -4.1321 H 0 0 0 0 0 0 7.8805 10.2238 -4.6017 H 0 0 0 0 0 0 3.8696 9.0481 -2.6469 H 0 0 0 0 0 0 1.9950 8.4288 -1.7698 H 0 0 0 0 0 0 1.6351 9.8545 -0.8227 H 0 0 0 0 0 0 2.3777 3.9009 0.1406 H 0 0 0 0 0 0 -0.9515 2.0511 -0.2464 H 0 0 0 0 0 0 -0.3795 -0.4210 0.5047 H 0 0 0 0 0 0 -0.2570 -0.2929 -1.2585 H 0 0 0 0 0 0 1.9231 -0.8119 0.6249 H 0 0 0 0 0 0 2.0455 -0.6741 -1.1210 H 0 0 0 0 0 0 2.8925 1.2955 0.8710 H 0 0 0 0 0 0 3.0269 1.4294 -0.8930 H 0 0 0 0 0 0 -1.4880 8.5672 0.2763 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 23 1 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 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02064738 > 11_S_23_13_10_12 > -13.0123 > 0.000107873 > 1 > 11_S_23_13_10_12 > 11_S_23_13_10_12 > ZINC02064738-319 $$$$ ZINC02064740 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.0922 1.1490 0.5276 C 0 0 0 0 0 0 0.5647 2.0801 1.4710 C 0 0 0 0 0 0 0.3020 3.4531 1.2999 C 0 0 0 0 0 0 -0.4412 3.9096 0.1896 C 0 0 0 0 0 0 -0.9035 2.9671 -0.7614 C 0 0 0 0 0 0 -0.6397 1.5944 -0.5887 C 0 0 0 0 0 0 -0.6488 5.3124 0.0801 N 0 0 0 0 0 0 -1.5504 5.9865 -0.6562 C 0 0 0 0 0 0 -2.3840 5.4649 -1.3922 O 0 0 0 0 0 0 -1.5121 7.5086 -0.5372 C 0 0 0 0 0 0 -2.9192 8.1357 -0.4250 C 0 0 2 0 0 0 -3.5664 7.7955 -1.2347 H 0 0 0 0 0 0 -2.8645 9.6504 -0.4583 C 0 0 0 0 0 0 -3.2950 10.3608 0.4891 N 0 0 0 0 0 0 -3.8232 9.5045 1.5083 C 0 0 0 0 0 0 -4.3189 10.0228 2.5746 N 0 0 0 0 0 0 -4.8188 9.1890 3.5187 N 0 0 0 0 0 0 -5.3585 9.6863 4.7000 C 0 0 0 0 0 0 -5.4655 10.9558 5.0899 C 0 0 0 0 0 0 -6.1134 11.0855 6.4411 C 0 0 0 0 0 0 -6.4059 9.6247 6.8582 C 0 0 0 0 0 0 -5.9117 8.7170 5.7075 C 0 0 0 0 0 0 -3.7103 7.7567 1.1533 S 0 0 0 0 0 0 -2.3152 10.2216 -1.5732 O 0 0 0 0 0 0 0.2928 0.0951 0.6576 H 0 0 0 0 0 0 1.1293 1.7402 2.3272 H 0 0 0 0 0 0 0.6736 4.1500 2.0369 H 0 0 0 0 0 0 -1.4569 3.2714 -1.6371 H 0 0 0 0 0 0 -0.9996 0.8834 -1.3182 H 0 0 0 0 0 0 -0.0685 5.8777 0.6780 H 0 0 0 0 0 0 -0.8985 7.8143 0.3110 H 0 0 0 0 0 0 -1.0113 7.8793 -1.4323 H 0 0 0 0 0 0 -4.7955 8.1945 3.3136 H 0 0 0 0 0 0 -5.1343 11.8120 4.5194 H 0 0 0 0 0 0 -5.4353 11.5792 7.1379 H 0 0 0 0 0 0 -7.0266 11.6765 6.3643 H 0 0 0 0 0 0 -5.8917 9.3806 7.7886 H 0 0 0 0 0 0 -7.4729 9.4802 7.0323 H 0 0 0 0 0 0 -6.7293 8.1402 5.2735 H 0 0 0 0 0 0 -5.1353 8.0293 6.0445 H 0 0 0 0 0 0 -2.4014 11.1485 -1.4066 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 23 1 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 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02064740 > 11_R_23_13_10_12 > -13.0004 > 0.00011957 > 1 > 11_R_23_13_10_12 > 11_R_23_13_10_12 > ZINC02064740-320 $$$$ ZINC02090392 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.4221 0.7697 5.5431 C 0 0 0 0 0 0 -1.6659 1.7217 4.3670 C 0 0 0 0 0 0 -3.0589 1.5608 3.7816 C 0 0 0 0 0 0 -3.2581 0.6391 2.7341 C 0 0 0 0 0 0 -4.5205 0.4567 2.1266 C 0 0 0 0 0 0 -5.6103 1.2062 2.6460 C 0 0 0 0 0 0 -5.4201 2.1264 3.6954 C 0 0 0 0 0 0 -4.1430 2.3191 4.2752 C 0 0 0 0 0 0 -3.8938 3.2011 5.3065 O 0 0 0 0 0 0 -4.9773 3.9635 5.8175 C 0 0 0 0 0 0 -6.8772 1.0472 2.1575 O 0 0 0 0 0 0 -4.6627 -0.4902 0.9875 C 0 0 0 0 0 0 -3.7554 -0.5844 -0.0984 C 0 0 0 0 0 0 -4.0588 -1.5778 -1.0467 C 0 0 0 0 0 0 -5.1327 -2.3779 -0.9488 N 0 0 0 0 0 0 -5.9089 -2.1693 0.0869 C 0 0 0 0 0 0 -5.7558 -1.2855 1.0487 N 0 0 0 0 0 0 -7.0077 -2.9540 0.1754 N 0 0 0 0 0 0 -2.5805 0.2863 -0.2884 C 0 0 0 0 0 0 -2.7278 1.6882 -0.3816 C 0 0 0 0 0 0 -1.6046 2.5212 -0.5398 C 0 0 0 0 0 0 -0.3143 1.9667 -0.6111 C 0 0 0 0 0 0 -0.1542 0.5589 -0.5515 C 0 0 0 0 0 0 -1.2830 -0.2654 -0.3820 C 0 0 0 0 0 0 1.0889 -0.0246 -0.6432 O 0 0 0 0 0 0 2.1037 0.8326 -1.1548 C 0 0 0 0 0 0 2.0216 2.1991 -0.4565 C 0 0 0 0 0 0 0.7674 2.8063 -0.7461 O 0 0 0 0 0 0 -0.4184 0.8991 5.9479 H 0 0 0 0 0 0 -2.1331 0.9567 6.3485 H 0 0 0 0 0 0 -1.5285 -0.2712 5.2369 H 0 0 0 0 0 0 -0.9259 1.5425 3.5859 H 0 0 0 0 0 0 -1.5167 2.7543 4.6851 H 0 0 0 0 0 0 -2.4167 0.0641 2.3778 H 0 0 0 0 0 0 -6.2840 2.6702 4.0446 H 0 0 0 0 0 0 -4.6168 4.6075 6.6194 H 0 0 0 0 0 0 -5.4107 4.6055 5.0494 H 0 0 0 0 0 0 -5.7545 3.3219 6.2348 H 0 0 0 0 0 0 -6.9296 0.2199 1.6818 H 0 0 0 0 0 0 -3.4285 -1.7288 -1.9109 H 0 0 0 0 0 0 -7.0188 -3.7705 -0.4129 H 0 0 0 0 0 0 -7.4574 -3.0059 1.0737 H 0 0 0 0 0 0 -3.7083 2.1395 -0.3205 H 0 0 0 0 0 0 -1.7308 3.5923 -0.5958 H 0 0 0 0 0 0 -1.1381 -1.3340 -0.3196 H 0 0 0 0 0 0 3.0762 0.3731 -0.9783 H 0 0 0 0 0 0 1.9880 0.9411 -2.2342 H 0 0 0 0 0 0 2.1407 2.0913 0.6226 H 0 0 0 0 0 0 2.8199 2.8537 -0.8062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 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 40 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC02090392 > -81.3468 > 0.000109888 > 1 > ZINC02090392-321 $$$$ ZINC02126377 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.2205 2.6651 5.5656 C 0 0 0 0 0 0 -1.1725 2.9313 4.3943 C 0 0 0 0 0 0 -1.7207 1.6445 3.8005 C 0 0 0 0 0 0 -1.0223 1.0273 2.7433 C 0 0 0 0 0 0 -1.4876 -0.1564 2.1280 C 0 0 0 0 0 0 -2.6731 -0.7412 2.6492 C 0 0 0 0 0 0 -3.3746 -0.1327 3.7084 C 0 0 0 0 0 0 -2.9110 1.0689 4.2962 C 0 0 0 0 0 0 -3.5506 1.7105 5.3368 O 0 0 0 0 0 0 -4.7370 1.1303 5.8586 C 0 0 0 0 0 0 -3.1612 -1.9178 2.1527 O 0 0 0 0 0 0 -0.7400 -0.7359 0.9790 C 0 0 0 0 0 0 -0.2172 0.0165 -0.1036 C 0 0 0 0 0 0 0.4900 -0.7292 -1.0637 C 0 0 0 0 0 0 0.6574 -2.0589 -0.9786 N 0 0 0 0 0 0 0.1002 -2.6401 0.0559 C 0 0 0 0 0 0 -0.5867 -2.0796 1.0272 N 0 0 0 0 0 0 0.2415 -3.9837 0.1318 N 0 0 0 0 0 0 -0.3951 1.4687 -0.2803 C 0 0 0 0 0 0 -1.6851 2.0389 -0.3423 C 0 0 0 0 0 0 -1.8558 3.4282 -0.4921 C 0 0 0 0 0 0 -0.7307 4.2816 -0.5912 C 0 0 0 0 0 0 0.5550 3.7109 -0.5415 C 0 0 0 0 0 0 0.7235 2.3219 -0.3898 C 0 0 0 0 0 0 -0.8021 5.6495 -0.7347 O 0 0 0 0 0 0 -2.0876 6.2518 -0.7714 C 0 0 0 0 0 0 -0.7313 2.1325 6.3686 H 0 0 0 0 0 0 0.6317 2.0618 5.2522 H 0 0 0 0 0 0 0.1629 3.5991 5.9763 H 0 0 0 0 0 0 -0.6540 3.4931 3.6161 H 0 0 0 0 0 0 -1.9965 3.5674 4.7199 H 0 0 0 0 0 0 -0.1107 1.4810 2.3845 H 0 0 0 0 0 0 -4.2709 -0.6206 4.0583 H 0 0 0 0 0 0 -4.5492 0.1354 6.2646 H 0 0 0 0 0 0 -5.1134 1.7514 6.6712 H 0 0 0 0 0 0 -5.5189 1.0708 5.1002 H 0 0 0 0 0 0 -2.4691 -2.3659 1.6691 H 0 0 0 0 0 0 0.9262 -0.2481 -1.9270 H 0 0 0 0 0 0 0.9421 -4.3910 -0.4651 H 0 0 0 0 0 0 0.0710 -4.4085 1.0275 H 0 0 0 0 0 0 -2.5616 1.4109 -0.2662 H 0 0 0 0 0 0 -2.8631 3.8133 -0.5263 H 0 0 0 0 0 0 1.4220 4.3505 -0.6176 H 0 0 0 0 0 0 1.7254 1.9198 -0.3461 H 0 0 0 0 0 0 -2.6714 5.8937 -1.6204 H 0 0 0 0 0 0 -2.6401 6.0688 0.1512 H 0 0 0 0 0 0 -1.9765 7.3306 -0.8800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 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 38 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC02126377 > -90.8664 > 7.69115e-05 > 1 > ZINC02126377-322 $$$$ ZINC02128451 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.2617 6.7777 1.9263 C 0 0 0 0 0 0 -2.2194 5.9438 3.0741 O 0 0 0 0 0 0 -2.0019 4.5921 2.9014 C 0 0 0 0 0 0 -1.7861 3.9866 1.6375 C 0 0 0 0 0 0 -1.5594 2.5976 1.5324 C 0 0 0 0 0 0 -1.5456 1.8055 2.6987 C 0 0 0 0 0 0 -1.7562 2.3935 3.9580 C 0 0 0 0 0 0 -1.9912 3.7812 4.0613 C 0 0 0 0 0 0 -2.1883 4.3381 5.2991 O 0 0 0 0 0 0 -3.5487 4.6244 5.5803 C 0 0 0 0 0 0 -3.6621 5.0921 6.9695 C 0 0 0 0 0 0 -3.7393 5.4751 8.1264 C 0 0 0 0 0 0 -1.7368 1.3976 5.3688 Cl 0 0 0 0 0 0 -1.3346 1.9502 0.1690 C 0 0 1 0 0 0 -1.3148 2.7429 -0.5797 H 0 0 0 0 0 0 0.0153 1.2595 0.0604 C 0 0 0 0 0 0 1.1848 1.8770 0.5718 C 0 0 0 0 0 0 2.4026 1.1946 0.4359 C 0 0 0 0 0 0 2.4778 -0.0360 -0.1801 C 0 0 0 0 0 0 1.3394 -0.6658 -0.7056 C 0 0 0 0 0 0 0.0944 -0.0063 -0.5857 C 0 0 0 0 0 0 -1.0165 -0.6252 -1.1154 O 0 0 0 0 0 0 -2.2755 -0.1403 -0.8613 C 0 0 0 0 0 0 -2.4819 1.0433 -0.2413 C 0 0 0 0 0 0 -3.7992 1.5262 0.0255 C 0 0 0 0 0 0 -4.8779 1.9078 0.2079 N 0 0 0 0 0 0 -3.2581 -1.0053 -1.3065 N 0 0 0 0 0 0 3.7642 -0.4686 -0.1768 O 0 0 0 0 0 0 4.5043 0.5337 0.4724 C 0 0 0 0 0 0 3.6386 1.5753 0.8451 O 0 0 0 0 0 0 -2.4547 7.8045 2.2367 H 0 0 0 0 0 0 -1.3110 6.7689 1.3917 H 0 0 0 0 0 0 -3.0636 6.4828 1.2481 H 0 0 0 0 0 0 -1.7900 4.5768 0.7342 H 0 0 0 0 0 0 -1.3666 0.7416 2.6344 H 0 0 0 0 0 0 -3.9401 5.4018 4.9235 H 0 0 0 0 0 0 -4.1679 3.7332 5.4664 H 0 0 0 0 0 0 -3.7947 5.8068 9.1384 H 0 0 0 0 0 0 1.1519 2.8405 1.0589 H 0 0 0 0 0 0 1.4149 -1.6273 -1.1905 H 0 0 0 0 0 0 -3.0142 -1.8879 -1.7360 H 0 0 0 0 0 0 -4.2489 -0.8441 -1.1762 H 0 0 0 0 0 0 4.9806 0.1187 1.3617 H 0 0 0 0 0 0 5.2712 0.9177 -0.2012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 3 0 0 0 12 38 1 0 0 0 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 39 1 0 0 0 18 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 3 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC02128451 > 14_S_24_16_5_15 > 59.5647 > 0.000148104 > 1 > 14_S_24_16_5_15 > 14_S_24_16_5_15 > ZINC02128451-323 $$$$ ZINC02128453 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.8651 7.5900 6.2001 C 0 0 0 0 0 0 -0.8519 8.1329 5.3675 O 0 0 0 0 0 0 -0.9120 7.8915 4.0102 C 0 0 0 0 0 0 -1.9171 7.1014 3.3968 C 0 0 0 0 0 0 -1.9141 6.8857 2.0021 C 0 0 0 0 0 0 -0.8981 7.4616 1.2120 C 0 0 0 0 0 0 0.1052 8.2454 1.8078 C 0 0 0 0 0 0 0.0967 8.4674 3.2014 C 0 0 0 0 0 0 1.0874 9.2296 3.7656 O 0 0 0 0 0 0 0.6729 10.5471 4.0886 C 0 0 0 0 0 0 1.8357 11.3122 4.5616 C 0 0 0 0 0 0 2.8124 11.9346 4.9487 C 0 0 0 0 0 0 1.3351 8.9405 0.8143 Cl 0 0 0 0 0 0 -3.0020 6.0403 1.3464 C 0 0 2 0 0 0 -3.6371 5.6387 2.1369 H 0 0 0 0 0 0 -2.4465 4.8259 0.6199 C 0 0 0 0 0 0 -1.4229 4.0398 1.2070 C 0 0 0 0 0 0 -0.9555 2.9272 0.4923 C 0 0 0 0 0 0 -1.4706 2.5908 -0.7410 C 0 0 0 0 0 0 -2.4915 3.3432 -1.3414 C 0 0 0 0 0 0 -2.9865 4.4723 -0.6488 C 0 0 0 0 0 0 -3.9975 5.1983 -1.2389 O 0 0 0 0 0 0 -4.3840 6.4093 -0.7202 C 0 0 0 0 0 0 -3.9299 6.8632 0.4696 C 0 0 0 0 0 0 -4.3339 8.1313 0.9879 C 0 0 0 0 0 0 -4.6961 9.1524 1.3983 N 0 0 0 0 0 0 -5.2616 7.0705 -1.5597 N 0 0 0 0 0 0 -0.8454 1.4803 -1.2077 O 0 0 0 0 0 0 0.0936 1.1269 -0.2243 C 0 0 0 0 0 0 0.0087 2.0390 0.8407 O 0 0 0 0 0 0 -1.6766 7.8850 7.2323 H 0 0 0 0 0 0 -2.8515 7.9661 5.9253 H 0 0 0 0 0 0 -1.8685 6.4998 6.1651 H 0 0 0 0 0 0 -2.7009 6.6500 3.9853 H 0 0 0 0 0 0 -0.8790 7.2997 0.1437 H 0 0 0 0 0 0 0.2615 11.0533 3.2139 H 0 0 0 0 0 0 -0.0825 10.5496 4.8749 H 0 0 0 0 0 0 3.6727 12.4685 5.2836 H 0 0 0 0 0 0 -1.0028 4.2828 2.1720 H 0 0 0 0 0 0 -2.8890 3.0640 -2.3054 H 0 0 0 0 0 0 -5.5276 6.6694 -2.4492 H 0 0 0 0 0 0 -5.6291 7.9948 -1.3719 H 0 0 0 0 0 0 -0.1162 0.1198 0.1381 H 0 0 0 0 0 0 1.0974 1.1549 -0.6501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 3 0 0 0 12 38 1 0 0 0 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 39 1 0 0 0 18 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 3 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC02128453 > 14_R_24_16_5_15 > 59.5647 > 0.000128012 > 1 > 14_R_24_16_5_15 > 14_R_24_16_5_15 > ZINC02128453-324 $$$$ ZINC02128707 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.2240 0.7952 1.9584 C 0 0 0 0 0 0 7.4310 1.1538 3.0793 O 0 0 0 0 0 0 6.1479 1.6116 2.8608 C 0 0 0 0 0 0 5.5369 1.6486 1.5821 C 0 0 0 0 0 0 4.2207 2.1294 1.4249 C 0 0 0 0 0 0 3.5096 2.5806 2.5541 C 0 0 0 0 0 0 4.1049 2.5436 3.8273 C 0 0 0 0 0 0 5.4260 2.0585 3.9917 C 0 0 0 0 0 0 6.0692 1.9945 5.2106 O 0 0 0 0 0 0 5.3759 2.4365 6.3674 C 0 0 0 0 0 0 6.2508 2.2761 7.5381 C 0 0 0 0 0 0 6.9905 2.1368 8.4997 C 0 0 0 0 0 0 3.5742 2.1701 0.0455 C 0 0 1 0 0 0 4.2376 1.6660 -0.6587 H 0 0 0 0 0 0 2.2660 1.4014 0.0096 C 0 0 0 0 0 0 2.2507 0.0140 0.2940 C 0 0 0 0 0 0 1.0163 -0.6509 0.2513 C 0 0 0 0 0 0 -0.1525 0.0123 -0.0569 C 0 0 0 0 0 0 -0.1657 1.3861 -0.3437 C 0 0 0 0 0 0 1.0613 2.0881 -0.3097 C 0 0 0 0 0 0 1.0446 3.4361 -0.5934 O 0 0 0 0 0 0 2.2182 4.1317 -0.7514 C 0 0 0 0 0 0 3.4240 3.5871 -0.4719 C 0 0 0 0 0 0 4.6403 4.3065 -0.6719 C 0 0 0 0 0 0 5.6172 4.8963 -0.8722 N 0 0 0 0 0 0 1.9960 5.4157 -1.2144 N 0 0 0 0 0 0 -1.1917 -0.8602 -0.0270 O 0 0 0 0 0 0 -0.6380 -2.1049 0.3163 C 0 0 0 0 0 0 0.7490 -1.9602 0.4844 O 0 0 0 0 0 0 7.7995 -0.0573 1.4268 H 0 0 0 0 0 0 8.3426 1.6320 1.2687 H 0 0 0 0 0 0 9.2180 0.5075 2.3004 H 0 0 0 0 0 0 6.0684 1.3100 0.7068 H 0 0 0 0 0 0 2.4996 2.9513 2.4476 H 0 0 0 0 0 0 3.5236 2.8940 4.6656 H 0 0 0 0 0 0 5.1072 3.4907 6.2879 H 0 0 0 0 0 0 4.4736 1.8472 6.5361 H 0 0 0 0 0 0 7.6470 2.0102 9.3306 H 0 0 0 0 0 0 3.1553 -0.5202 0.5449 H 0 0 0 0 0 0 -1.0889 1.8914 -0.5836 H 0 0 0 0 0 0 2.7342 6.0899 -1.3720 H 0 0 0 0 0 0 1.0568 5.7496 -1.3846 H 0 0 0 0 0 0 -1.0839 -2.4598 1.2463 H 0 0 0 0 0 0 -0.8375 -2.8260 -0.4773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 3 0 0 0 12 38 1 0 0 0 13 14 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 39 1 0 0 0 17 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 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 3 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02128707 > 13_S_23_15_5_14 > 54.216 > 9.46936e-05 > 1 > 13_S_23_15_5_14 > 13_S_23_15_5_14 > ZINC02128707-325 $$$$ ZINC02128710 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.6007 3.4291 -0.4369 C 0 0 0 0 0 0 3.5993 2.0312 -0.1926 O 0 0 0 0 0 0 2.3871 1.3819 -0.0803 C 0 0 0 0 0 0 1.1368 2.0501 -0.0932 C 0 0 0 0 0 0 -0.0686 1.3281 0.0251 C 0 0 0 0 0 0 -0.0253 -0.0740 0.1538 C 0 0 0 0 0 0 1.2097 -0.7457 0.1726 C 0 0 0 0 0 0 2.4243 -0.0250 0.0574 C 0 0 0 0 0 0 3.6689 -0.6204 0.0686 O 0 0 0 0 0 0 3.7447 -2.0312 0.2031 C 0 0 0 0 0 0 5.1580 -2.4362 0.1892 C 0 0 0 0 0 0 6.3365 -2.7556 0.1754 C 0 0 0 0 0 0 -1.4079 2.0548 0.0049 C 0 0 2 0 0 0 -1.2155 3.1283 0.0251 H 0 0 0 0 0 0 -2.2339 1.7557 1.2426 C 0 0 0 0 0 0 -1.7396 2.0985 2.5248 C 0 0 0 0 0 0 -2.5388 1.7983 3.6379 C 0 0 0 0 0 0 -3.7686 1.1898 3.5027 C 0 0 0 0 0 0 -4.2827 0.8406 2.2443 C 0 0 0 0 0 0 -3.5032 1.1285 1.1001 C 0 0 0 0 0 0 -4.0119 0.7858 -0.1334 O 0 0 0 0 0 0 -3.3883 1.1978 -1.2856 C 0 0 0 0 0 0 -2.1765 1.7979 -1.2763 C 0 0 0 0 0 0 -1.5521 2.2534 -2.4760 C 0 0 0 0 0 0 -1.0776 2.6448 -3.4579 N 0 0 0 0 0 0 -4.1462 0.9183 -2.4080 N 0 0 0 0 0 0 -4.3264 1.0147 4.7276 O 0 0 0 0 0 0 -3.4005 1.5329 5.6484 C 0 0 0 0 0 0 -2.2848 2.0248 4.9510 O 0 0 0 0 0 0 4.6291 3.7718 -0.5496 H 0 0 0 0 0 0 3.0691 3.6745 -1.3574 H 0 0 0 0 0 0 3.1601 3.9791 0.3956 H 0 0 0 0 0 0 1.0856 3.1228 -0.1943 H 0 0 0 0 0 0 -0.9420 -0.6397 0.2458 H 0 0 0 0 0 0 1.1979 -1.8191 0.2778 H 0 0 0 0 0 0 3.3071 -2.3620 1.1459 H 0 0 0 0 0 0 3.2406 -2.5341 -0.6232 H 0 0 0 0 0 0 7.3695 -3.0204 0.1614 H 0 0 0 0 0 0 -0.7752 2.5684 2.6504 H 0 0 0 0 0 0 -5.2474 0.3649 2.1544 H 0 0 0 0 0 0 -5.0395 0.4515 -2.3267 H 0 0 0 0 0 0 -3.8462 1.1252 -3.3523 H 0 0 0 0 0 0 -3.8624 2.3408 6.2171 H 0 0 0 0 0 0 -3.0851 0.7446 6.3331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 3 0 0 0 12 38 1 0 0 0 13 14 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 39 1 0 0 0 17 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 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 3 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02128710 > 13_R_23_15_5_14 > 54.216 > 9.41809e-05 > 1 > 13_R_23_15_5_14 > 13_R_23_15_5_14 > ZINC02128710-326 $$$$ ZINC02137081 3D Structure written by MMmdl. 46 46 0 0 1 0 999 V2000 -6.9458 3.1117 9.4368 C 0 0 0 0 0 0 -5.5107 3.6235 9.2249 C 0 0 0 0 0 0 -4.9053 4.1342 10.5437 C 0 0 0 0 0 0 -4.6289 2.5209 8.6179 C 0 0 0 0 0 0 -4.4615 1.4891 9.2632 O 0 0 0 0 0 0 -4.1137 2.8081 7.4016 N 0 0 0 0 0 0 -3.3123 2.0955 6.5579 C 0 0 0 0 0 0 -2.6688 0.5624 6.7810 S 0 0 0 0 0 0 -3.0801 2.8754 5.4632 N 0 0 0 0 0 0 -2.3906 2.5512 4.2624 C 0 0 0 0 0 0 -2.7105 1.4045 3.4959 C 0 0 0 0 0 0 -2.0366 1.1495 2.2849 C 0 0 0 0 0 0 -1.0587 2.0531 1.8278 C 0 0 0 0 0 0 -0.7538 3.2111 2.5684 C 0 0 0 0 0 0 -1.4242 3.4619 3.7824 C 0 0 0 0 0 0 -0.2351 1.7544 0.2638 S 0 0 0 0 0 0 0.4789 0.4767 0.3822 O 0 0 0 0 0 0 0.4639 2.9780 -0.1551 O 0 0 0 0 0 0 -1.5436 1.4698 -0.8306 N 0 0 2 0 0 0 -2.3868 2.4982 -1.4673 C 0 0 0 0 0 0 -1.6034 3.1570 -2.6171 C 0 0 0 0 0 0 -3.6216 1.7827 -2.0421 C 0 0 0 0 0 0 -2.8486 3.5564 -0.4478 C 0 0 0 0 0 0 -6.9719 2.2920 10.1571 H 0 0 0 0 0 0 -7.5960 3.9019 9.8124 H 0 0 0 0 0 0 -7.3785 2.7423 8.5062 H 0 0 0 0 0 0 -5.5560 4.4642 8.5317 H 0 0 0 0 0 0 -3.8850 4.4924 10.4013 H 0 0 0 0 0 0 -5.4900 4.9574 10.9546 H 0 0 0 0 0 0 -4.8720 3.3445 11.2965 H 0 0 0 0 0 0 -4.4024 3.7111 7.0756 H 0 0 0 0 0 0 -3.3373 3.8454 5.5318 H 0 0 0 0 0 0 -3.4640 0.7085 3.8370 H 0 0 0 0 0 0 -2.2616 0.2662 1.7067 H 0 0 0 0 0 0 -0.0071 3.8990 2.1984 H 0 0 0 0 0 0 -1.1786 4.3513 4.3445 H 0 0 0 0 0 0 -1.9439 0.5389 -0.7367 H 0 0 0 0 0 0 -1.2377 2.4148 -3.3278 H 0 0 0 0 0 0 -2.2261 3.8607 -3.1702 H 0 0 0 0 0 0 -0.7381 3.7134 -2.2572 H 0 0 0 0 0 0 -4.2047 1.2928 -1.2613 H 0 0 0 0 0 0 -4.2852 2.4845 -2.5494 H 0 0 0 0 0 0 -3.3401 1.0219 -2.7718 H 0 0 0 0 0 0 -2.0099 4.1266 -0.0472 H 0 0 0 0 0 0 -3.5224 4.2773 -0.9124 H 0 0 0 0 0 0 -3.3838 3.1079 0.3895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 M END > ZINC02137081 > -0.333698 > 7.99365e-05 > 1 > 19_S_16_20_37 > 19_S_16_20_37 > ZINC02137081-327 $$$$ ZINC02163665 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.2965 2.2657 0.8086 C 0 0 0 0 0 0 -0.9253 2.4084 0.2374 C 0 0 0 0 0 0 0.0263 1.4787 -0.0815 C 0 0 0 0 0 0 1.1059 2.2460 -0.5700 C 0 0 0 0 0 0 0.8839 3.5466 -0.5689 N 0 0 0 0 0 0 -0.3676 3.6353 -0.0682 N 0 0 0 0 0 0 -0.8184 4.5318 0.0614 H 0 0 0 0 0 0 2.3016 1.7367 -0.9995 O 0 0 0 0 0 0 2.4945 0.3823 -0.8049 C 0 0 0 0 0 0 1.5264 -0.4538 -0.3297 C 0 0 0 0 0 0 0.0904 -0.0194 -0.0082 C 0 0 1 0 0 0 -0.5324 -0.4431 -0.7966 H 0 0 0 0 0 0 -0.4149 -0.5363 1.3329 C 0 0 0 0 0 0 -1.4715 -1.4698 1.3851 C 0 0 0 0 0 0 -1.9548 -1.9486 2.6289 C 0 0 0 0 0 0 -1.3595 -1.4775 3.8233 C 0 0 0 0 0 0 -0.3058 -0.5401 3.7723 C 0 0 0 0 0 0 0.1668 -0.0769 2.5323 C 0 0 0 0 0 0 0.4209 0.0450 5.2255 Cl 0 0 0 0 0 0 -1.8148 -1.9104 5.0423 O 0 0 0 0 0 0 -1.3491 -3.2035 5.3928 C 0 0 0 0 0 0 -1.7894 -3.5165 6.7601 C 0 0 0 0 0 0 -2.1593 -3.7594 7.8983 C 0 0 0 0 0 0 -2.9919 -2.8507 2.7493 O 0 0 0 0 0 0 -3.5529 -3.4023 1.5679 C 0 0 0 0 0 0 1.7921 -1.8448 -0.1382 C 0 0 0 0 0 0 2.0170 -2.9747 -0.0144 N 0 0 0 0 0 0 3.7839 0.0016 -1.1407 N 0 0 0 0 0 0 -2.2544 2.2018 1.8964 H 0 0 0 0 0 0 -2.9297 3.1119 0.5414 H 0 0 0 0 0 0 -2.7772 1.3593 0.4404 H 0 0 0 0 0 0 -1.9057 -1.8066 0.4564 H 0 0 0 0 0 0 0.9724 0.6433 2.5075 H 0 0 0 0 0 0 -1.7426 -3.9679 4.7221 H 0 0 0 0 0 0 -0.2593 -3.2480 5.3644 H 0 0 0 0 0 0 -2.4857 -3.9603 8.8935 H 0 0 0 0 0 0 -4.0232 -2.6335 0.9536 H 0 0 0 0 0 0 -2.8025 -3.9308 0.9782 H 0 0 0 0 0 0 -4.3242 -4.1227 1.8401 H 0 0 0 0 0 0 4.1422 -0.9384 -1.0281 H 0 0 0 0 0 0 4.4573 0.6890 -1.4538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 11 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 6 7 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 10 26 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 32 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 3 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 3 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 M END > ZINC02163665 > 11_R_3_10_13_12 > 56.6478 > 9.3647e-05 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC02163665-328 $$$$ ZINC02163665 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.3043 2.2098 0.7362 C 0 0 0 0 0 0 -0.9097 2.4370 0.2331 C 0 0 0 0 0 0 0.0996 1.4678 -0.0574 C 0 0 0 0 0 0 1.1369 2.2418 -0.4588 C 0 0 0 0 0 0 0.7857 3.5610 -0.4136 N 0 0 0 0 0 0 -0.4908 3.6853 0.0153 N 0 0 0 0 0 0 1.3685 4.3510 -0.6538 H 0 0 0 0 0 0 2.3382 1.7372 -0.8305 O 0 0 0 0 0 0 2.5450 0.3780 -0.7070 C 0 0 0 0 0 0 1.5664 -0.4774 -0.3010 C 0 0 0 0 0 0 0.1356 -0.0323 0.0118 C 0 0 1 0 0 0 -0.4911 -0.4454 -0.7791 H 0 0 0 0 0 0 -0.3763 -0.5431 1.3520 C 0 0 0 0 0 0 -1.4616 -1.4430 1.4045 C 0 0 0 0 0 0 -1.9490 -1.9193 2.6478 C 0 0 0 0 0 0 -1.3266 -1.4820 3.8413 C 0 0 0 0 0 0 -0.2456 -0.5763 3.7902 C 0 0 0 0 0 0 0.2285 -0.1129 2.5508 C 0 0 0 0 0 0 0.5161 -0.0339 5.2422 Cl 0 0 0 0 0 0 -1.7814 -1.9161 5.0602 O 0 0 0 0 0 0 -1.3587 -3.2300 5.3870 C 0 0 0 0 0 0 -1.7884 -3.5440 6.7574 C 0 0 0 0 0 0 -2.1495 -3.7873 7.8983 C 0 0 0 0 0 0 -3.0129 -2.7897 2.7686 O 0 0 0 0 0 0 -3.6370 -3.2686 1.5872 C 0 0 0 0 0 0 1.8128 -1.8792 -0.1770 C 0 0 0 0 0 0 2.0296 -3.0151 -0.1078 N 0 0 0 0 0 0 3.8434 0.0234 -1.0314 N 0 0 0 0 0 0 -2.3007 2.0074 1.8072 H 0 0 0 0 0 0 -2.9382 3.0801 0.5643 H 0 0 0 0 0 0 -2.7674 1.3588 0.2380 H 0 0 0 0 0 0 -1.9140 -1.7565 0.4764 H 0 0 0 0 0 0 1.0544 0.5837 2.5266 H 0 0 0 0 0 0 -1.7910 -3.9707 4.7137 H 0 0 0 0 0 0 -0.2718 -3.3144 5.3401 H 0 0 0 0 0 0 -2.4686 -3.9878 8.8959 H 0 0 0 0 0 0 -4.0792 -2.4543 1.0117 H 0 0 0 0 0 0 -2.9346 -3.8185 0.9594 H 0 0 0 0 0 0 -4.4406 -3.9530 1.8589 H 0 0 0 0 0 0 4.1955 -0.9241 -0.9712 H 0 0 0 0 0 0 4.5238 0.7208 -1.3021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 6 2 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 5 6 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 10 26 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 32 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 3 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 3 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 M END > ZINC02163665 > 11_R_3_10_13_12 > 49.9344 > 0.000100086 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC02163665-329 $$$$ ZINC02163668 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.1378 1.5038 3.2913 C 0 0 0 0 0 0 -2.4996 0.2742 2.5271 C 0 0 0 0 0 0 -2.6397 0.0480 1.1852 C 0 0 0 0 0 0 -2.9849 -1.3184 1.1015 C 0 0 0 0 0 0 -3.0610 -1.9254 2.2705 N 0 0 0 0 0 0 -2.7584 -0.9370 3.1402 N 0 0 0 0 0 0 -2.7286 -1.1065 4.1373 H 0 0 0 0 0 0 -3.2114 -2.0022 -0.0624 O 0 0 0 0 0 0 -2.9446 -1.3200 -1.2342 C 0 0 0 0 0 0 -2.5934 -0.0020 -1.2729 C 0 0 0 0 0 0 -2.5074 0.9064 -0.0393 C 0 0 2 0 0 0 -3.3662 1.5753 -0.1018 H 0 0 0 0 0 0 -1.2416 1.7530 0.0048 C 0 0 0 0 0 0 -1.3185 3.1572 -0.1090 C 0 0 0 0 0 0 -0.1466 3.9536 -0.0590 C 0 0 0 0 0 0 1.1075 3.3188 0.1052 C 0 0 0 0 0 0 1.1851 1.9147 0.2239 C 0 0 0 0 0 0 0.0159 1.1365 0.1682 C 0 0 0 0 0 0 2.7110 1.1333 0.4318 Cl 0 0 0 0 0 0 2.2575 4.0629 0.1724 O 0 0 0 0 0 0 2.7176 4.5078 -1.0935 C 0 0 0 0 0 0 4.0123 5.1829 -0.9220 C 0 0 0 0 0 0 5.0888 5.7369 -0.7633 C 0 0 0 0 0 0 -0.1542 5.3303 -0.1513 O 0 0 0 0 0 0 -1.3877 5.9877 -0.3984 C 0 0 0 0 0 0 -2.3175 0.6442 -2.5172 C 0 0 0 0 0 0 -2.1233 1.1588 -3.5370 N 0 0 0 0 0 0 -3.0686 -2.1461 -2.3399 N 0 0 0 0 0 0 -2.5440 2.3931 2.8091 H 0 0 0 0 0 0 -2.5258 1.4690 4.3094 H 0 0 0 0 0 0 -1.0547 1.6186 3.3432 H 0 0 0 0 0 0 -2.2902 3.6102 -0.2301 H 0 0 0 0 0 0 0.0891 0.0623 0.2635 H 0 0 0 0 0 0 2.8558 3.6684 -1.7767 H 0 0 0 0 0 0 2.0211 5.2119 -1.5496 H 0 0 0 0 0 0 6.0294 6.2168 -0.6136 H 0 0 0 0 0 0 -1.2112 7.0597 -0.4850 H 0 0 0 0 0 0 -1.8392 5.6520 -1.3331 H 0 0 0 0 0 0 -2.0915 5.8355 0.4208 H 0 0 0 0 0 0 -3.2993 -3.1248 -2.2265 H 0 0 0 0 0 0 -2.8718 -1.8526 -3.2884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 11 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 6 7 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 10 26 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 32 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 3 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 3 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 M END > ZINC02163668 > 11_S_3_10_13_12 > 56.6478 > 9.32492e-05 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC02163668-330 $$$$ ZINC02163668 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.2065 1.5407 3.2407 C 0 0 0 0 0 0 -2.5046 0.2484 2.5402 C 0 0 0 0 0 0 -2.6094 0.0015 1.1365 C 0 0 0 0 0 0 -2.8784 -1.3259 1.0956 C 0 0 0 0 0 0 -2.9303 -1.8356 2.3617 N 0 0 0 0 0 0 -2.6998 -0.8554 3.2646 N 0 0 0 0 0 0 -3.1079 -2.7962 2.6207 H 0 0 0 0 0 0 -3.0506 -2.0122 -0.0600 O 0 0 0 0 0 0 -2.8521 -1.3474 -1.2533 C 0 0 0 0 0 0 -2.5671 -0.0171 -1.3115 C 0 0 0 0 0 0 -2.4851 0.8812 -0.0748 C 0 0 2 0 0 0 -3.3459 1.5487 -0.1262 H 0 0 0 0 0 0 -1.2192 1.7262 -0.0251 C 0 0 0 0 0 0 -1.2981 3.1331 -0.0956 C 0 0 0 0 0 0 -0.1254 3.9284 -0.0439 C 0 0 0 0 0 0 1.1319 3.2895 0.0749 C 0 0 0 0 0 0 1.2112 1.8826 0.1528 C 0 0 0 0 0 0 0.0409 1.1060 0.0992 C 0 0 0 0 0 0 2.7410 1.0954 0.3029 Cl 0 0 0 0 0 0 2.2838 4.0311 0.1380 O 0 0 0 0 0 0 2.7131 4.5186 -1.1228 C 0 0 0 0 0 0 4.0145 5.1830 -0.9611 C 0 0 0 0 0 0 5.0968 5.7279 -0.8100 C 0 0 0 0 0 0 -0.1345 5.3073 -0.0956 O 0 0 0 0 0 0 -1.3787 5.9738 -0.2446 C 0 0 0 0 0 0 -2.3608 0.6420 -2.5621 C 0 0 0 0 0 0 -2.2220 1.1593 -3.5894 N 0 0 0 0 0 0 -2.9682 -2.1962 -2.3408 N 0 0 0 0 0 0 -2.7391 2.3703 2.7770 H 0 0 0 0 0 0 -2.4994 1.5036 4.2903 H 0 0 0 0 0 0 -1.1406 1.7652 3.2007 H 0 0 0 0 0 0 -2.2719 3.5890 -0.1855 H 0 0 0 0 0 0 0.1160 0.0299 0.1640 H 0 0 0 0 0 0 2.8304 3.7032 -1.8383 H 0 0 0 0 0 0 2.0083 5.2406 -1.5361 H 0 0 0 0 0 0 6.0424 6.1997 -0.6662 H 0 0 0 0 0 0 -1.2063 7.0493 -0.2842 H 0 0 0 0 0 0 -1.8772 5.6862 -1.1713 H 0 0 0 0 0 0 -2.0399 5.7777 0.6004 H 0 0 0 0 0 0 -3.1584 -3.1817 -2.2170 H 0 0 0 0 0 0 -2.8247 -1.9002 -3.2985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 6 2 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 5 6 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 10 26 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 32 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 3 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 3 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 M END > ZINC02163668 > 11_S_3_10_13_12 > 49.9344 > 0.000150135 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC02163668-331 $$$$ ZINC02163683 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.3935 -0.1040 2.2612 C 0 0 0 0 0 0 -4.8036 0.6744 3.2909 O 0 0 0 0 0 0 -3.6525 1.3789 3.0038 C 0 0 0 0 0 0 -3.0828 1.4530 1.7079 C 0 0 0 0 0 0 -1.8992 2.1833 1.4783 C 0 0 0 0 0 0 -1.2764 2.8449 2.5556 C 0 0 0 0 0 0 -1.8378 2.7850 3.8433 C 0 0 0 0 0 0 -3.0292 2.0547 4.0781 C 0 0 0 0 0 0 -3.6305 1.9532 5.3159 O 0 0 0 0 0 0 -3.0449 2.6368 6.4129 C 0 0 0 0 0 0 -3.8607 2.3997 7.6129 C 0 0 0 0 0 0 -4.5500 2.1931 8.5994 C 0 0 0 0 0 0 -1.2940 2.2477 0.0786 C 0 0 1 0 0 0 -2.0004 1.8155 -0.6322 H 0 0 0 0 0 0 -1.0680 3.6863 -0.3625 C 0 0 0 0 0 0 0.1660 4.1826 -0.6135 C 0 0 0 0 0 0 1.2994 3.4130 -0.5025 O 0 0 0 0 0 0 1.1892 2.0585 -0.2959 C 0 0 0 0 0 0 0.0064 1.4597 -0.0350 C 0 0 0 0 0 0 -0.0573 -0.0198 0.0862 C 0 0 0 0 0 0 -1.1108 -0.6413 0.2140 O 0 0 0 0 0 0 1.2435 -0.8231 -0.0295 C 0 0 0 0 0 0 2.4791 0.0026 0.3679 C 0 0 0 0 0 0 2.5248 1.3426 -0.3816 C 0 0 0 0 0 0 0.4561 5.4761 -1.0028 N 0 0 0 0 0 0 -2.2422 4.4843 -0.5199 C 0 0 0 0 0 0 -3.1702 5.1579 -0.6834 N 0 0 0 0 0 0 -5.7461 0.5227 1.4412 H 0 0 0 0 0 0 -4.6969 -0.8498 1.8752 H 0 0 0 0 0 0 -6.2558 -0.6357 2.6630 H 0 0 0 0 0 0 -3.5361 0.9409 0.8735 H 0 0 0 0 0 0 -0.3639 3.4033 2.4016 H 0 0 0 0 0 0 -1.3317 3.3082 4.6391 H 0 0 0 0 0 0 -2.0364 2.2722 6.6121 H 0 0 0 0 0 0 -3.0098 3.7124 6.2346 H 0 0 0 0 0 0 -5.1623 2.0045 9.4521 H 0 0 0 0 0 0 1.1663 -1.7132 0.5954 H 0 0 0 0 0 0 1.3365 -1.1662 -1.0598 H 0 0 0 0 0 0 2.4569 0.1870 1.4434 H 0 0 0 0 0 0 3.3887 -0.5665 0.1739 H 0 0 0 0 0 0 3.3107 1.9802 0.0256 H 0 0 0 0 0 0 2.7603 1.1806 -1.4343 H 0 0 0 0 0 0 1.4093 5.7731 -1.1627 H 0 0 0 0 0 0 -0.2495 6.1920 -1.1258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 3 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 3 0 0 0 M END > ZINC02163683 > 13_S_19_15_5_14 > 38.5662 > 5.55277e-05 > 1 > 13_S_19_15_5_14 > 13_S_19_15_5_14 > ZINC02163683-332 $$$$ ZINC02163686 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.4377 1.0330 -0.0729 C 0 0 0 0 0 0 -0.9005 1.5411 1.1688 O 0 0 0 0 0 0 -0.8729 2.9057 1.3711 C 0 0 0 0 0 0 -0.3146 3.8230 0.4458 C 0 0 0 0 0 0 -0.3237 5.2085 0.7048 C 0 0 0 0 0 0 -0.8997 5.6836 1.9001 C 0 0 0 0 0 0 -1.4480 4.7816 2.8290 C 0 0 0 0 0 0 -1.4378 3.3877 2.5744 C 0 0 0 0 0 0 -1.9613 2.4500 3.4407 O 0 0 0 0 0 0 -2.5093 2.8947 4.6718 C 0 0 0 0 0 0 -2.9808 1.7285 5.4329 C 0 0 0 0 0 0 -3.3660 0.7489 6.0519 C 0 0 0 0 0 0 0.2726 6.1833 -0.3072 C 0 0 2 0 0 0 0.8337 5.6164 -1.0521 H 0 0 0 0 0 0 1.2698 7.1308 0.3429 C 0 0 0 0 0 0 1.0877 8.4719 0.3664 C 0 0 0 0 0 0 -0.0077 9.0718 -0.2075 O 0 0 0 0 0 0 -0.8896 8.3245 -0.9519 C 0 0 0 0 0 0 -0.7927 6.9801 -1.0511 C 0 0 0 0 0 0 -1.7011 6.2476 -1.9673 C 0 0 0 0 0 0 -1.5329 5.0736 -2.2937 O 0 0 0 0 0 0 -2.8922 7.0077 -2.5557 C 0 0 0 0 0 0 -2.5123 8.4597 -2.8907 C 0 0 0 0 0 0 -1.9163 9.1836 -1.6722 C 0 0 0 0 0 0 1.9384 9.3952 0.9432 N 0 0 0 0 0 0 2.4312 6.5238 0.9115 C 0 0 0 0 0 0 3.3982 6.0753 1.3646 N 0 0 0 0 0 0 -0.5745 -0.0481 -0.0912 H 0 0 0 0 0 0 0.6254 1.2325 -0.2131 H 0 0 0 0 0 0 -0.9993 1.4504 -0.9099 H 0 0 0 0 0 0 0.1166 3.4806 -0.4822 H 0 0 0 0 0 0 -0.9249 6.7428 2.1133 H 0 0 0 0 0 0 -1.8753 5.1859 3.7329 H 0 0 0 0 0 0 -1.7605 3.4115 5.2737 H 0 0 0 0 0 0 -3.3596 3.5581 4.5084 H 0 0 0 0 0 0 -3.6968 -0.1160 6.5810 H 0 0 0 0 0 0 -3.2421 6.4893 -3.4488 H 0 0 0 0 0 0 -3.7064 6.9835 -1.8314 H 0 0 0 0 0 0 -1.7861 8.4606 -3.7055 H 0 0 0 0 0 0 -3.3840 9.0015 -3.2588 H 0 0 0 0 0 0 -2.7057 9.4293 -0.9607 H 0 0 0 0 0 0 -1.4606 10.1272 -1.9755 H 0 0 0 0 0 0 2.7970 9.1417 1.4166 H 0 0 0 0 0 0 1.7302 10.3844 0.9201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 3 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 3 0 0 0 M END > ZINC02163686 > 13_R_19_15_5_14 > 38.1351 > 7.17755e-05 > 1 > 13_R_19_15_5_14 > 13_R_19_15_5_14 > ZINC02163686-333 $$$$ ZINC02163693 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.6233 0.1179 2.1298 C 0 0 0 0 0 0 -4.9549 0.7536 3.2088 O 0 0 0 0 0 0 -3.7533 1.3846 2.9589 C 0 0 0 0 0 0 -3.1538 1.4495 1.6754 C 0 0 0 0 0 0 -1.9270 2.1192 1.4831 C 0 0 0 0 0 0 -1.2925 2.7337 2.5822 C 0 0 0 0 0 0 -1.8755 2.6769 3.8601 C 0 0 0 0 0 0 -3.0983 1.9996 4.0530 C 0 0 0 0 0 0 -3.6503 1.9625 5.3084 O 0 0 0 0 0 0 -3.5114 0.7075 5.9548 C 0 0 0 0 0 0 -3.9706 0.8327 7.3458 C 0 0 0 0 0 0 -4.3534 0.9551 8.4989 C 0 0 0 0 0 0 -1.0682 3.4301 5.1883 Cl 0 0 0 0 0 0 -1.2873 2.1753 0.0988 C 0 0 1 0 0 0 -1.9507 1.6871 -0.6171 H 0 0 0 0 0 0 -1.1246 3.6110 -0.3770 C 0 0 0 0 0 0 0.0858 4.1554 -0.6419 C 0 0 0 0 0 0 1.2530 3.4415 -0.5114 O 0 0 0 0 0 0 1.2068 2.0935 -0.2462 C 0 0 0 0 0 0 0.0527 1.4497 0.0350 C 0 0 0 0 0 0 0.0621 -0.0221 0.2366 C 0 0 0 0 0 0 -0.9583 -0.6831 0.4226 O 0 0 0 0 0 0 1.3990 -0.7666 0.1458 C 0 0 0 0 0 0 2.5917 0.1325 0.5133 C 0 0 0 0 0 0 2.5773 1.4419 -0.2897 C 0 0 0 0 0 0 0.3175 5.4498 -1.0655 N 0 0 0 0 0 0 -2.3339 4.3502 -0.5543 C 0 0 0 0 0 0 -3.2993 4.9646 -0.7320 N 0 0 0 0 0 0 -5.0155 -0.6780 1.6973 H 0 0 0 0 0 0 -6.5452 -0.3341 2.4956 H 0 0 0 0 0 0 -5.8937 0.8327 1.3515 H 0 0 0 0 0 0 -3.6190 0.9806 0.8220 H 0 0 0 0 0 0 -0.3522 3.2506 2.4550 H 0 0 0 0 0 0 -4.1056 -0.0654 5.4669 H 0 0 0 0 0 0 -2.4690 0.3852 5.9656 H 0 0 0 0 0 0 -4.6906 1.0748 9.5035 H 0 0 0 0 0 0 1.3652 -1.6372 0.8012 H 0 0 0 0 0 0 1.5090 -1.1400 -0.8723 H 0 0 0 0 0 0 2.5558 0.3588 1.5805 H 0 0 0 0 0 0 3.5285 -0.3996 0.3453 H 0 0 0 0 0 0 3.3261 2.1343 0.0976 H 0 0 0 0 0 0 2.8322 1.2496 -1.3327 H 0 0 0 0 0 0 1.2584 5.7916 -1.2089 H 0 0 0 0 0 0 -0.4160 6.1387 -1.1791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 3 0 0 0 12 36 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 3 0 0 0 M END > ZINC02163693 > 14_S_20_16_5_15 > 44.78 > 8.60255e-05 > 1 > 14_S_20_16_5_15 > 14_S_20_16_5_15 > ZINC02163693-334 $$$$ ZINC02163695 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.5880 1.1097 2.2624 C 0 0 0 0 0 0 -4.8797 0.4802 3.3193 O 0 0 0 0 0 0 -3.6673 -0.1152 3.0365 C 0 0 0 0 0 0 -3.0941 -0.1496 1.7399 C 0 0 0 0 0 0 -1.8543 -0.7836 1.5137 C 0 0 0 0 0 0 -1.1799 -1.3931 2.5918 C 0 0 0 0 0 0 -1.7366 -1.3664 3.8823 C 0 0 0 0 0 0 -2.9727 -0.7245 4.1091 C 0 0 0 0 0 0 -3.4983 -0.7165 5.3763 O 0 0 0 0 0 0 -3.3792 0.5345 6.0344 C 0 0 0 0 0 0 -3.8048 0.3813 7.4332 C 0 0 0 0 0 0 -4.1592 0.2357 8.5927 C 0 0 0 0 0 0 -0.8810 -2.1123 5.1841 Cl 0 0 0 0 0 0 -1.2432 -0.8069 0.1156 C 0 0 2 0 0 0 -1.9347 -0.3288 -0.5802 H 0 0 0 0 0 0 -1.0524 -2.2322 -0.3805 C 0 0 0 0 0 0 0.1661 -2.7408 -0.6775 C 0 0 0 0 0 0 1.3163 -1.9971 -0.5633 O 0 0 0 0 0 0 1.2398 -0.6539 -0.2814 C 0 0 0 0 0 0 0.0751 -0.0447 0.0319 C 0 0 0 0 0 0 0.0495 1.4245 0.2506 C 0 0 0 0 0 0 -0.9840 2.0555 0.4660 O 0 0 0 0 0 0 1.3637 2.2058 0.1402 C 0 0 0 0 0 0 2.5877 1.3352 0.4717 C 0 0 0 0 0 0 2.5910 0.0350 -0.3462 C 0 0 0 0 0 0 0.4232 -4.0236 -1.1211 N 0 0 0 0 0 0 -2.2451 -3.0018 -0.5408 C 0 0 0 0 0 0 -3.1973 -3.6400 -0.7051 N 0 0 0 0 0 0 -5.0112 1.9265 1.8265 H 0 0 0 0 0 0 -5.8559 0.3966 1.4815 H 0 0 0 0 0 0 -6.5136 1.5324 2.6529 H 0 0 0 0 0 0 -3.5900 0.3162 0.9022 H 0 0 0 0 0 0 -0.2292 -1.8829 2.4385 H 0 0 0 0 0 0 -2.3458 0.8847 6.0268 H 0 0 0 0 0 0 -4.0042 1.2965 5.5683 H 0 0 0 0 0 0 -4.4713 0.0957 9.6027 H 0 0 0 0 0 0 1.4417 2.5934 -0.8755 H 0 0 0 0 0 0 1.3208 3.0678 0.8064 H 0 0 0 0 0 0 2.5809 1.0961 1.5366 H 0 0 0 0 0 0 3.5061 1.8943 0.2900 H 0 0 0 0 0 0 3.3663 -0.6412 0.0169 H 0 0 0 0 0 0 2.8181 0.2457 -1.3921 H 0 0 0 0 0 0 1.3696 -4.3381 -1.2884 H 0 0 0 0 0 0 -0.2939 -4.7307 -1.2272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 3 0 0 0 12 36 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 3 0 0 0 M END > ZINC02163695 > 14_R_20_16_5_15 > 44.78 > 6.2255e-05 > 1 > 14_R_20_16_5_15 > 14_R_20_16_5_15 > ZINC02163695-335 $$$$ ZINC02201898 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.6151 -6.5456 -0.3015 C 0 0 0 0 0 0 -1.0517 -5.0797 -0.2910 C 0 0 0 0 0 0 0.0676 -4.2820 0.0716 O 0 0 0 0 0 0 -0.0539 -2.9144 -0.0165 C 0 0 0 0 0 0 1.1356 -2.1636 0.0473 C 0 0 0 0 0 0 1.1051 -0.7576 -0.0060 C 0 0 0 0 0 0 -0.1261 -0.0776 -0.1119 C 0 0 0 0 0 0 -1.3217 -0.8245 -0.1879 C 0 0 0 0 0 0 -1.2878 -2.2317 -0.1431 C 0 0 0 0 0 0 -0.1602 1.4450 -0.0453 C 0 0 1 0 0 0 0.8745 1.7868 -0.1118 H 0 0 0 0 0 0 -0.9006 2.0993 -1.2402 C 0 0 0 0 0 0 -1.1456 3.6032 -1.0175 C 0 0 0 0 0 0 -1.1892 4.3769 -1.9650 O 0 0 0 0 0 0 -1.3415 4.0265 0.2414 N 0 0 0 0 0 0 -1.2428 3.2114 1.3170 C 0 0 0 0 0 0 -0.7143 1.9428 1.2686 C 0 0 0 0 0 0 -0.7596 1.2882 2.5621 C 0 0 0 0 0 0 -1.3098 2.1203 3.5789 C 0 0 0 0 0 0 -1.7654 3.6884 2.9063 S 0 0 0 0 0 0 -1.4198 1.6347 4.9033 C 0 0 0 0 0 0 -0.9830 0.3101 5.1812 C 0 0 0 0 0 0 -0.4522 -0.4747 4.1229 C 0 0 0 0 0 0 -0.0249 -1.7438 4.2607 N 0 0 0 0 0 0 -1.0858 -0.2357 6.5319 C 0 0 0 0 0 0 -1.1637 -0.6751 7.5959 N 0 0 0 0 0 0 -2.0028 2.5246 5.9989 C 0 0 0 0 0 0 -1.4438 -7.1984 -0.5766 H 0 0 0 0 0 0 0.1888 -6.7079 -1.0200 H 0 0 0 0 0 0 -0.2551 -6.8565 0.6792 H 0 0 0 0 0 0 -1.8635 -4.9452 0.4251 H 0 0 0 0 0 0 -1.4186 -4.7996 -1.2801 H 0 0 0 0 0 0 2.0836 -2.6779 0.1261 H 0 0 0 0 0 0 2.0355 -0.2087 0.0460 H 0 0 0 0 0 0 -2.2769 -0.3247 -0.2625 H 0 0 0 0 0 0 -2.2242 -2.7669 -0.1995 H 0 0 0 0 0 0 -0.3504 1.9415 -2.1690 H 0 0 0 0 0 0 -1.8829 1.6505 -1.3841 H 0 0 0 0 0 0 -1.5772 5.0001 0.3718 H 0 0 0 0 0 0 -0.0648 -2.2258 5.1509 H 0 0 0 0 0 0 0.3071 -2.3028 3.4869 H 0 0 0 0 0 0 -2.9016 2.0738 6.4221 H 0 0 0 0 0 0 -1.2813 2.6653 6.8050 H 0 0 0 0 0 0 -2.2774 3.5145 5.6367 H 0 0 0 0 0 0 -0.3665 0.0610 2.8891 N 0 3 0 0 0 0 -0.0049 -0.4911 2.1030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 2 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 3 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02201898 > 10_R_17_7_12_11 > 0.932182 > 7.77711e-05 > 1 > 10_R_17_7_12_11 > 10_R_17_7_12_11 > ZINC02201898-336 $$$$ ZINC02213593 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.4194 6.0171 2.3974 C 0 0 0 0 0 0 1.7205 5.2318 1.1373 C 0 0 0 0 0 0 2.3666 5.8569 0.0531 C 0 0 0 0 0 0 2.6484 5.1287 -1.1204 C 0 0 0 0 0 0 2.2813 3.7683 -1.2095 C 0 0 0 0 0 0 1.6319 3.1326 -0.1237 C 0 0 0 0 0 0 1.3541 3.8744 1.0426 C 0 0 0 0 0 0 1.2382 1.7321 -0.1808 C 0 0 0 0 0 0 1.9465 0.5684 -0.1411 C 0 0 0 0 0 0 1.0009 -0.4496 -0.2094 C 0 0 0 0 0 0 -0.2472 -0.0130 -0.3180 N 0 0 0 0 0 0 -0.0852 1.3381 -0.2904 N 0 0 0 0 0 0 -0.8731 1.9715 -0.3513 H 0 0 0 0 0 0 1.7323 -1.7466 -0.1483 C 0 0 0 0 0 0 1.2218 -2.8648 -0.2240 O 0 0 0 0 0 0 3.0482 -1.4410 -0.0336 N 0 0 0 0 0 0 3.3273 0.0178 -0.0214 C 0 0 1 0 0 0 3.7686 0.2940 0.9370 H 0 0 0 0 0 0 4.1964 0.4911 -1.1823 C 0 0 0 0 0 0 3.9657 0.0205 -2.4960 C 0 0 0 0 0 0 4.7571 0.4814 -3.5658 C 0 0 0 0 0 0 5.7825 1.4168 -3.3307 C 0 0 0 0 0 0 6.0173 1.8884 -2.0249 C 0 0 0 0 0 0 5.2289 1.4284 -0.9536 C 0 0 0 0 0 0 5.4730 1.8872 0.2966 F 0 0 0 0 0 0 4.1222 -2.4364 0.0473 C 0 0 0 0 0 0 5.1969 -2.0793 1.0866 C 0 0 0 0 0 0 4.6020 -1.9967 2.3650 O 0 0 0 0 0 0 2.5508 3.0807 -2.3595 O 0 0 0 0 0 0 3.3474 5.8069 -2.2835 C 0 0 0 0 0 0 0.4628 6.5311 2.3016 H 0 0 0 0 0 0 1.3716 5.3605 3.2667 H 0 0 0 0 0 0 2.1930 6.7629 2.5836 H 0 0 0 0 0 0 2.6475 6.8980 0.1220 H 0 0 0 0 0 0 0.8613 3.3888 1.8727 H 0 0 0 0 0 0 3.1752 -0.6899 -2.6926 H 0 0 0 0 0 0 4.5731 0.1230 -4.5690 H 0 0 0 0 0 0 6.3859 1.7769 -4.1514 H 0 0 0 0 0 0 6.7999 2.6092 -1.8402 H 0 0 0 0 0 0 3.7083 -3.4184 0.2853 H 0 0 0 0 0 0 4.5782 -2.5303 -0.9386 H 0 0 0 0 0 0 5.9638 -2.8552 1.1033 H 0 0 0 0 0 0 5.7035 -1.1440 0.8438 H 0 0 0 0 0 0 5.2766 -1.8608 3.0153 H 0 0 0 0 0 0 2.3980 2.1506 -2.2710 H 0 0 0 0 0 0 2.7126 5.7789 -3.1694 H 0 0 0 0 0 0 3.5831 6.8477 -2.0628 H 0 0 0 0 0 0 4.2771 5.2866 -2.5152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 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 26 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 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02213593 > 17_R_16_19_9_18 > 45.7455 > 6.03209e-05 > 1 > 17_R_16_19_9_18 > 17_R_16_19_9_18 > ZINC02213593-337 $$$$ ZINC02213593 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.0909 6.0741 2.3513 C 0 0 0 0 0 0 1.5438 5.2778 1.1454 C 0 0 0 0 0 0 2.3244 5.8887 0.1456 C 0 0 0 0 0 0 2.7350 5.1516 -0.9833 C 0 0 0 0 0 0 2.3668 3.7938 -1.1143 C 0 0 0 0 0 0 1.5935 3.1680 -0.1033 C 0 0 0 0 0 0 1.1807 3.9230 1.0143 C 0 0 0 0 0 0 1.2062 1.7562 -0.1558 C 0 0 0 0 0 0 2.0209 0.5861 -0.1597 C 0 0 0 0 0 0 1.1513 -0.4159 -0.1277 C 0 0 0 0 0 0 -0.1313 0.0452 -0.1420 N 0 0 0 0 0 0 -0.0960 1.4087 -0.1572 N 0 0 0 0 0 0 -0.9800 -0.5058 -0.1129 H 0 0 0 0 0 0 1.8218 -1.6974 -0.0628 C 0 0 0 0 0 0 1.2694 -2.7967 -0.0583 O 0 0 0 0 0 0 3.1452 -1.4052 -0.0371 N 0 0 0 0 0 0 3.4197 0.0598 -0.0977 C 0 0 1 0 0 0 3.9079 0.3793 0.8237 H 0 0 0 0 0 0 4.2314 0.4666 -1.3223 C 0 0 0 0 0 0 3.8588 0.0239 -2.6130 C 0 0 0 0 0 0 4.6044 0.4154 -3.7418 C 0 0 0 0 0 0 5.7275 1.2503 -3.5882 C 0 0 0 0 0 0 6.1069 1.6889 -2.3051 C 0 0 0 0 0 0 5.3644 1.2982 -1.1750 C 0 0 0 0 0 0 5.7543 1.7142 0.0533 F 0 0 0 0 0 0 4.2230 -2.3933 0.0428 C 0 0 0 0 0 0 5.2224 -2.0774 1.1662 C 0 0 0 0 0 0 4.5416 -2.0622 2.4038 O 0 0 0 0 0 0 2.7562 3.1195 -2.2381 O 0 0 0 0 0 0 3.5679 5.8220 -2.0595 C 0 0 0 0 0 0 0.1405 6.5650 2.1409 H 0 0 0 0 0 0 0.9588 5.4270 3.2189 H 0 0 0 0 0 0 1.8238 6.8387 2.6105 H 0 0 0 0 0 0 2.6028 6.9280 0.2415 H 0 0 0 0 0 0 0.5791 3.4459 1.7747 H 0 0 0 0 0 0 2.9949 -0.6114 -2.7452 H 0 0 0 0 0 0 4.3117 0.0811 -4.7273 H 0 0 0 0 0 0 6.2964 1.5580 -4.4536 H 0 0 0 0 0 0 6.9667 2.3305 -2.1826 H 0 0 0 0 0 0 3.8102 -3.3924 0.1959 H 0 0 0 0 0 0 4.7401 -2.4213 -0.9166 H 0 0 0 0 0 0 5.9986 -2.8436 1.1967 H 0 0 0 0 0 0 5.7281 -1.1246 1.0018 H 0 0 0 0 0 0 5.1671 -1.9282 3.1020 H 0 0 0 0 0 0 2.4624 2.2216 -2.2561 H 0 0 0 0 0 0 3.0306 5.8112 -3.0079 H 0 0 0 0 0 0 3.7982 6.8567 -1.8068 H 0 0 0 0 0 0 4.5069 5.2846 -2.1939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 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 26 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 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02213593 > 17_R_16_19_9_18 > 40.2665 > 8.72939e-05 > 1 > 17_R_16_19_9_18 > 17_R_16_19_9_18 > ZINC02213593-338 $$$$ ZINC02216447 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.2158 -4.3663 -4.8145 C 0 0 0 0 0 0 -0.6162 -3.8213 -3.5218 C 0 0 0 0 0 0 -1.2169 -4.0343 -2.3395 C 0 0 0 0 0 0 -0.6305 -3.5182 -1.1292 C 0 0 0 0 0 0 0.5413 -2.8427 -1.1699 C 0 0 0 0 0 0 1.2637 -2.6847 -2.4470 C 0 0 0 0 0 0 2.3906 -2.1861 -2.4959 O 0 0 0 0 0 0 0.6159 -3.1086 -3.5813 N 0 0 0 0 0 0 1.2420 -2.8429 -4.8981 C 0 0 0 0 0 0 0.7310 -1.5430 -5.5730 C 0 0 0 0 0 0 1.0588 -0.2695 -4.7729 C 0 0 0 0 0 0 1.2856 -1.4282 -7.0009 C 0 0 0 0 0 0 1.1656 -2.2493 0.0944 C 0 0 2 0 0 0 2.1271 -2.7498 0.1978 H 0 0 0 0 0 0 0.3661 -2.6359 1.3265 C 0 0 0 0 0 0 -0.7874 -3.3341 1.2465 C 0 0 0 0 0 0 -1.3132 -3.7362 0.0446 O 0 0 0 0 0 0 -1.5763 -3.7232 2.3121 N 0 0 0 0 0 0 0.9083 -2.2345 2.5866 C 0 0 0 0 0 0 1.3070 -1.9354 3.6324 N 0 0 0 0 0 0 1.3689 -0.7328 0.0192 C 0 0 0 0 0 0 0.2725 0.0857 -0.3386 C 0 0 0 0 0 0 0.4183 1.4826 -0.4291 C 0 0 0 0 0 0 1.6636 2.0772 -0.1570 C 0 0 0 0 0 0 2.7587 1.2725 0.2091 C 0 0 0 0 0 0 2.6201 -0.1262 0.3011 C 0 0 0 0 0 0 3.9986 -1.0544 0.7758 Cl 0 0 0 0 0 0 -2.2299 -4.7306 -4.6461 H 0 0 0 0 0 0 -1.2827 -3.6124 -5.5968 H 0 0 0 0 0 0 -0.6279 -5.2070 -5.1844 H 0 0 0 0 0 0 -2.1441 -4.5874 -2.2845 H 0 0 0 0 0 0 2.3294 -2.7931 -4.8166 H 0 0 0 0 0 0 1.0970 -3.6925 -5.5633 H 0 0 0 0 0 0 -0.3545 -1.5936 -5.6550 H 0 0 0 0 0 0 2.1303 -0.1810 -4.5876 H 0 0 0 0 0 0 0.7411 0.6261 -5.3076 H 0 0 0 0 0 0 0.5544 -0.2555 -3.8068 H 0 0 0 0 0 0 1.0102 -2.2944 -7.6035 H 0 0 0 0 0 0 0.8964 -0.5439 -7.5068 H 0 0 0 0 0 0 2.3740 -1.3566 -6.9997 H 0 0 0 0 0 0 -1.3489 -3.5156 3.2768 H 0 0 0 0 0 0 -2.4285 -4.2476 2.1683 H 0 0 0 0 0 0 -0.6905 -0.3577 -0.5483 H 0 0 0 0 0 0 -0.4254 2.0984 -0.7066 H 0 0 0 0 0 0 1.7800 3.1491 -0.2247 H 0 0 0 0 0 0 3.7140 1.7283 0.4240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 41 1 0 0 0 18 42 1 0 0 0 19 20 3 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 M END > ZINC02216447 > 13_S_21_5_15_14 > 57.933 > 4.17822e-05 > 1 > 13_S_21_5_15_14 > 13_S_21_5_15_14 > ZINC02216447-339 $$$$ ZINC02227227 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.1169 10.6572 0.8478 C 0 0 0 0 0 0 0.0062 9.1361 0.7310 C 0 0 0 0 0 0 -0.3076 8.6119 2.0130 O 0 0 0 0 0 0 -0.4397 7.2439 2.1391 C 0 0 0 0 0 0 -0.3083 6.3200 1.0733 C 0 0 0 0 0 0 -0.4545 4.9338 1.2997 C 0 0 0 0 0 0 -0.7281 4.4672 2.6055 C 0 0 0 0 0 0 -0.8646 5.3788 3.6683 C 0 0 0 0 0 0 -0.7200 6.7565 3.4296 C 0 0 0 0 0 0 -0.8432 7.6511 4.4471 O 0 0 0 0 0 0 -0.2798 3.9547 0.1375 C 0 0 1 0 0 0 -0.3484 4.5113 -0.7984 H 0 0 0 0 0 0 1.1059 3.2369 0.2307 C 0 0 2 0 0 0 1.4110 3.2544 1.2773 H 0 0 0 0 0 0 2.2206 3.9843 -0.5347 C 0 0 0 0 0 0 2.0682 5.1261 -0.9669 O 0 0 0 0 0 0 3.5619 3.2647 -0.7341 C 0 0 0 0 0 0 3.6196 1.8242 -0.1732 C 0 0 0 0 0 0 2.2963 1.0959 -0.2862 C 0 0 0 0 0 0 1.1271 1.7400 -0.1384 C 0 0 0 0 0 0 -0.0876 1.0757 -0.2472 N 0 0 0 0 0 0 -1.3216 1.6862 -0.1203 C 0 0 0 0 0 0 -1.3794 3.0045 0.0840 N 0 0 0 0 0 0 -2.6848 3.3750 0.1044 N 0 0 0 0 0 0 -3.2737 2.1957 -0.0411 C 0 0 0 0 0 0 -2.4987 1.0855 -0.1974 N 0 0 0 0 0 0 -5.0294 2.0808 -0.0690 S 0 0 0 0 0 0 -5.3997 0.3193 -0.2787 C 0 0 0 0 0 0 0.8992 10.9386 1.5530 H 0 0 0 0 0 0 0.3575 11.1053 -0.1163 H 0 0 0 0 0 0 -0.8209 11.0914 1.1948 H 0 0 0 0 0 0 0.9514 8.7258 0.3715 H 0 0 0 0 0 0 -0.7742 8.8793 0.0128 H 0 0 0 0 0 0 -0.0847 6.6535 0.0715 H 0 0 0 0 0 0 -0.8407 3.4103 2.7976 H 0 0 0 0 0 0 -1.0799 5.0249 4.6658 H 0 0 0 0 0 0 -0.7250 8.5184 4.0834 H 0 0 0 0 0 0 4.3605 3.8714 -0.3072 H 0 0 0 0 0 0 3.7397 3.2351 -1.8091 H 0 0 0 0 0 0 3.9245 1.8322 0.8740 H 0 0 0 0 0 0 4.3779 1.2587 -0.7156 H 0 0 0 0 0 0 2.3353 0.0341 -0.4889 H 0 0 0 0 0 0 -0.1100 0.0850 -0.4401 H 0 0 0 0 0 0 -4.9708 -0.0482 -1.2110 H 0 0 0 0 0 0 -4.9789 -0.2555 0.5464 H 0 0 0 0 0 0 -6.4771 0.1592 -0.3026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02227227 > 11_R_23_6_13_12 > 13_S_15_20_11_14 > 0.147582 > 6.85478e-05 > 1 > 11_R_23_6_13_12 > 13_S_15_20_11_14 > 11_R_23_6_13_12 > 13_S_15_20_11_14 > ZINC02227227-340 $$$$ ZINC02235611 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.9157 2.9150 -6.8512 C 0 0 0 0 0 0 -5.7588 2.5282 -5.3770 C 0 0 0 0 0 0 -4.0265 2.1946 -4.9588 S 0 0 0 0 0 0 -4.0129 1.7753 -3.2483 C 0 0 0 0 0 0 -5.1713 1.7208 -2.5317 N 0 0 0 0 0 0 -4.6396 1.3662 -1.3724 C 0 0 0 0 0 0 -3.3104 1.2408 -1.3828 N 0 0 0 0 0 0 -2.8697 1.4807 -2.6436 N 0 0 0 0 0 0 -2.4394 0.8064 -0.3020 C 0 0 2 0 0 0 -2.1129 -0.1928 -0.5945 H 0 0 0 0 0 0 -3.1945 0.7420 1.0654 C 0 0 2 0 0 0 -2.9451 1.6489 1.6169 H 0 0 0 0 0 0 -2.7177 -0.4249 1.9589 C 0 0 0 0 0 0 -1.7024 -1.0723 1.7064 O 0 0 0 0 0 0 -3.5437 -0.7565 3.2096 C 0 0 0 0 0 0 -4.8077 0.1132 3.4065 C 0 0 0 0 0 0 -5.4629 0.5017 2.0973 C 0 0 0 0 0 0 -4.7348 0.7594 0.9987 C 0 0 0 0 0 0 -5.3335 1.1100 -0.2043 N 0 0 0 0 0 0 -1.2080 1.7069 -0.1911 C 0 0 0 0 0 0 -1.3407 3.1130 -0.1408 C 0 0 0 0 0 0 -0.2001 3.9272 -0.0168 C 0 0 0 0 0 0 1.0734 3.3378 0.0651 C 0 0 0 0 0 0 1.2296 1.9391 0.0249 C 0 0 0 0 0 0 0.0765 1.1264 -0.1046 C 0 0 0 0 0 0 2.5197 1.4589 0.1217 O 0 0 0 0 0 0 2.7047 0.0507 0.1132 C 0 0 0 0 0 0 2.1854 4.1114 0.1909 O 0 0 0 0 0 0 -5.3421 3.8125 -7.0844 H 0 0 0 0 0 0 -5.5674 2.1157 -7.5058 H 0 0 0 0 0 0 -6.9598 3.1139 -7.0934 H 0 0 0 0 0 0 -6.3509 1.6402 -5.1534 H 0 0 0 0 0 0 -6.1267 3.3285 -4.7342 H 0 0 0 0 0 0 -2.9015 -0.6986 4.0885 H 0 0 0 0 0 0 -3.8418 -1.8008 3.1152 H 0 0 0 0 0 0 -4.5658 1.0224 3.9583 H 0 0 0 0 0 0 -5.5304 -0.4365 4.0102 H 0 0 0 0 0 0 -6.5428 0.5641 2.0876 H 0 0 0 0 0 0 -6.3384 1.1805 -0.2706 H 0 0 0 0 0 0 -2.3154 3.5743 -0.2030 H 0 0 0 0 0 0 -0.2988 5.0023 0.0155 H 0 0 0 0 0 0 0.1538 0.0501 -0.1298 H 0 0 0 0 0 0 2.1911 -0.4244 0.9504 H 0 0 0 0 0 0 2.3570 -0.3912 -0.8216 H 0 0 0 0 0 0 3.7669 -0.1743 0.2083 H 0 0 0 0 0 0 2.9376 3.5353 0.2172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 20 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02235611 > 9_R_7_20_11_10 > 11_S_13_18_9_12 > 5.82812 > 5.45544e-05 > 1 > 9_R_7_20_11_10 > 11_S_13_18_9_12 > 9_R_7_20_11_10 > 11_S_13_18_9_12 > ZINC02235611-341 $$$$ ZINC02236764 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.5174 3.4481 5.9978 C 0 0 0 0 0 0 -3.2760 3.0745 5.1812 C 0 0 0 0 0 0 -3.7242 2.4527 3.5383 S 0 0 0 0 0 0 -2.2048 2.0712 2.7333 C 0 0 0 0 0 0 -1.0113 2.2685 3.3615 N 0 0 0 0 0 0 -0.2293 1.8415 2.3823 C 0 0 0 0 0 0 -0.8754 1.4517 1.2807 N 0 0 0 0 0 0 -2.2086 1.5717 1.5047 N 0 0 0 0 0 0 -0.3178 0.8814 0.0638 C 0 0 2 0 0 0 -0.6197 -0.1669 0.0844 H 0 0 0 0 0 0 1.2420 0.9914 0.0292 C 0 0 2 0 0 0 1.4922 1.8325 -0.6178 H 0 0 0 0 0 0 1.9207 -0.2366 -0.6172 C 0 0 0 0 0 0 1.2836 -1.1030 -1.2135 O 0 0 0 0 0 0 3.4482 -0.3482 -0.5118 C 0 0 0 0 0 0 4.1295 0.7695 0.3133 C 0 0 0 0 0 0 3.2745 1.2545 1.4660 C 0 0 0 0 0 0 1.9374 1.3280 1.3635 C 0 0 0 0 0 0 1.1502 1.7634 2.4211 N 0 0 0 0 0 0 -0.9274 1.5331 -1.1788 C 0 0 0 0 0 0 -0.9964 2.9398 -1.3034 C 0 0 0 0 0 0 -1.5473 3.5269 -2.4591 C 0 0 0 0 0 0 -2.0252 2.7112 -3.5033 C 0 0 0 0 0 0 -1.9503 1.3109 -3.3900 C 0 0 0 0 0 0 -1.4034 0.7239 -2.2328 C 0 0 0 0 0 0 -2.5588 3.2682 -4.6273 O 0 0 0 0 0 0 -5.0962 4.2256 5.4984 H 0 0 0 0 0 0 -5.1684 2.5849 6.1390 H 0 0 0 0 0 0 -4.2384 3.8206 6.9836 H 0 0 0 0 0 0 -2.6976 2.3093 5.6999 H 0 0 0 0 0 0 -2.6255 3.9417 5.0626 H 0 0 0 0 0 0 3.8737 -0.3949 -1.5143 H 0 0 0 0 0 0 3.6556 -1.3113 -0.0451 H 0 0 0 0 0 0 4.3725 1.6215 -0.3227 H 0 0 0 0 0 0 5.0738 0.3962 0.7107 H 0 0 0 0 0 0 3.7889 1.5387 2.3742 H 0 0 0 0 0 0 1.5773 2.0337 3.2950 H 0 0 0 0 0 0 -0.6340 3.5748 -0.5085 H 0 0 0 0 0 0 -1.5979 4.6030 -2.5323 H 0 0 0 0 0 0 -2.3131 0.6847 -4.1919 H 0 0 0 0 0 0 -1.3453 -0.3531 -2.1615 H 0 0 0 0 0 0 -2.6122 4.2100 -4.5938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 20 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02236764 > 9_R_7_20_11_10 > 11_S_13_18_9_12 > 9.1336 > 5.92957e-05 > 1 > 9_R_7_20_11_10 > 11_S_13_18_9_12 > 9_R_7_20_11_10 > 11_S_13_18_9_12 > ZINC02236764-342 $$$$ ZINC02245091 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -0.0582 -2.6540 -0.7957 C 0 0 0 0 0 0 -0.0796 -2.3282 0.5744 C 0 0 0 0 0 0 0.1029 -0.9858 0.9862 C 0 0 0 0 0 0 0.3056 0.0183 0.0158 C 0 0 0 0 0 0 0.3265 -0.3117 -1.3541 C 0 0 0 0 0 0 0.1445 -1.6481 -1.7586 C 0 0 0 0 0 0 0.1701 -2.0507 -3.4353 Cl 0 0 0 0 0 0 0.4816 1.3149 0.4206 O 0 0 0 0 0 0 0.1010 -0.5396 2.3317 N 0 0 0 0 0 0 -0.0613 -1.2175 3.4769 C 0 0 0 0 0 0 -0.2495 -2.4321 3.5500 O 0 0 0 0 0 0 0.0011 -0.3722 4.7522 C 0 0 0 0 0 0 -0.1877 -1.2051 5.9436 N 0 0 0 0 0 0 0.8199 -1.7080 6.6638 C 0 0 0 0 0 0 2.0188 -1.5754 6.4176 O 0 0 0 0 0 0 0.3073 -2.4689 7.8871 C 0 0 1 0 0 0 0.5551 -3.5207 7.7442 H 0 0 0 0 0 0 0.8554 -1.9495 9.2589 C 0 0 1 0 0 0 1.9370 -2.0635 9.3448 H 0 0 0 0 0 0 0.4216 -0.4907 9.4117 C 0 0 0 0 0 0 -0.9079 -0.2883 9.3422 C 0 0 0 0 0 0 -1.7370 -1.5549 9.1233 C 0 0 1 0 0 0 -2.8066 -1.3415 9.0967 H 0 0 0 0 0 0 -1.2308 -2.2347 7.8066 C 0 0 1 0 0 0 -1.7637 -3.1678 7.6229 H 0 0 0 0 0 0 -1.3671 -1.3752 6.5494 C 0 0 0 0 0 0 -2.4410 -0.8966 6.1843 O 0 0 0 0 0 0 -1.3832 -2.4600 10.3182 C 0 0 2 0 0 0 -1.8669 -2.1745 11.2511 H 0 0 0 0 0 0 0.1290 -2.6901 10.3973 C 0 0 1 0 0 0 0.5779 -2.5467 11.3790 H 0 0 0 0 0 0 -0.8180 -3.8661 10.2513 C 0 0 0 0 0 0 -0.1977 -3.6788 -1.1075 H 0 0 0 0 0 0 -0.2374 -3.1252 1.2843 H 0 0 0 0 0 0 0.4807 0.4476 -2.1057 H 0 0 0 0 0 0 0.6105 1.9195 -0.2950 H 0 0 0 0 0 0 0.2486 0.4573 2.4047 H 0 0 0 0 0 0 0.9625 0.1426 4.7917 H 0 0 0 0 0 0 -0.7630 0.4054 4.7019 H 0 0 0 0 0 0 1.1491 0.2947 9.5629 H 0 0 0 0 0 0 -1.3810 0.6798 9.4305 H 0 0 0 0 0 0 -0.9592 -4.4910 11.1310 H 0 0 0 0 0 0 -0.8527 -4.4158 9.3151 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 32 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 42 1 0 0 0 32 43 1 0 0 0 M END > ZINC02245091 > 16_S_14_24_18_17 > 18_S_16_30_20_19 > 22_R_24_28_21_23 > 24_R_26_16_22_25 > 28_S_22_30_32_29 > 30_R_18_28_32_31 > 4.73678 > 6.72507e-05 > 1 > 16_S_14_24_18_17 > 18_S_16_30_20_19 > 22_R_24_28_21_23 > 24_R_26_16_22_25 > 28_S_22_30_32_29 > 30_R_18_28_32_31 > 16_S_14_24_18_17 > 18_S_16_30_20_19 > 22_R_24_28_21_23 > 24_R_26_16_22_25 > 28_S_22_30_32_29 > 30_R_18_28_32_31 > ZINC02245091-343 $$$$ ZINC02245170 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.4550 1.2302 -2.3224 C 0 0 0 0 0 0 6.2540 1.9522 -3.6651 C 0 0 0 0 0 0 6.0457 3.4794 -3.5471 C 0 0 0 0 0 0 5.8385 4.1565 -4.9211 C 0 0 0 0 0 0 7.0859 4.1567 -5.8180 C 0 0 0 0 0 0 4.9372 3.7884 -2.6421 N 0 0 0 0 0 0 4.9499 4.2324 -1.3309 C 0 0 0 0 0 0 3.6538 4.3336 -0.8697 C 0 0 0 0 0 0 2.9247 3.9270 -2.0304 C 0 0 0 0 0 0 3.6722 3.5981 -3.0615 N 0 0 0 0 0 0 1.5784 3.8163 -2.1908 O 0 0 0 0 0 0 3.0263 4.7621 0.4461 C 0 0 2 0 0 0 2.6669 5.7877 0.3528 H 0 0 0 0 0 0 4.1908 4.7414 1.8275 S 0 0 0 0 0 0 5.3978 5.9152 1.1780 C 0 0 0 0 0 0 6.4625 5.2262 0.3352 C 0 0 0 0 0 0 7.6459 5.4028 0.6037 O 0 0 0 0 0 0 6.1358 4.4555 -0.7074 N 0 0 0 0 0 0 1.8430 3.8806 0.8300 C 0 0 0 0 0 0 1.9868 2.4778 0.8958 C 0 0 0 0 0 0 0.8898 1.6686 1.2438 C 0 0 0 0 0 0 -0.3551 2.2577 1.5377 C 0 0 0 0 0 0 -0.5176 3.6617 1.4888 C 0 0 0 0 0 0 0.5919 4.4633 1.1296 C 0 0 0 0 0 0 -1.8218 4.2804 1.8063 N 0 3 0 0 0 0 -1.9146 5.5015 1.7312 O 0 0 0 0 0 0 -2.7502 3.5447 2.1250 O 0 5 0 0 0 0 5.5705 1.3041 -1.6888 H 0 0 0 0 0 0 6.6473 0.1690 -2.4833 H 0 0 0 0 0 0 7.3030 1.6388 -1.7727 H 0 0 0 0 0 0 5.3960 1.5119 -4.1758 H 0 0 0 0 0 0 7.1177 1.7471 -4.2969 H 0 0 0 0 0 0 6.9504 3.9090 -3.1172 H 0 0 0 0 0 0 5.0097 3.6821 -5.4492 H 0 0 0 0 0 0 5.5332 5.1918 -4.7623 H 0 0 0 0 0 0 6.8958 4.7108 -6.7377 H 0 0 0 0 0 0 7.9343 4.6266 -5.3201 H 0 0 0 0 0 0 7.3782 3.1469 -6.1050 H 0 0 0 0 0 0 1.1343 3.6095 -1.3828 H 0 0 0 0 0 0 4.9113 6.7040 0.6046 H 0 0 0 0 0 0 5.8878 6.3974 2.0246 H 0 0 0 0 0 0 6.9432 4.0739 -1.1731 H 0 0 0 0 0 0 2.9438 2.0206 0.6819 H 0 0 0 0 0 0 1.0046 0.5947 1.2927 H 0 0 0 0 0 0 -1.1894 1.6262 1.8095 H 0 0 0 0 0 0 0.4784 5.5378 1.0929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC02245170 > 12_R_14_8_19_13 > 4.26421 > 6.8495e-05 > 1 > 12_R_14_8_19_13 > 12_R_14_8_19_13 > ZINC02245170-344 $$$$ ZINC02245171 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 7.1661 2.1171 1.7417 C 0 0 0 0 0 0 5.9408 1.8662 0.8495 C 0 0 0 0 0 0 4.6920 2.6886 1.2415 C 0 0 0 0 0 0 4.8725 4.2010 0.9777 C 0 0 0 0 0 0 3.6520 5.0623 1.3427 C 0 0 0 0 0 0 3.4988 2.1776 0.5644 N 0 0 0 0 0 0 2.2481 1.8661 1.0695 C 0 0 0 0 0 0 1.4242 1.4678 0.0373 C 0 0 0 0 0 0 2.3195 1.5680 -1.0729 C 0 0 0 0 0 0 3.5267 1.9926 -0.7687 N 0 0 0 0 0 0 2.0755 1.3072 -2.3855 O 0 0 0 0 0 0 -0.0200 1.0034 -0.0486 C 0 0 1 0 0 0 -0.0412 -0.0848 -0.1220 H 0 0 0 0 0 0 -0.9957 1.4468 1.4060 S 0 0 0 0 0 0 -0.0235 0.5804 2.6551 C 0 0 0 0 0 0 1.0990 1.4502 3.2045 C 0 0 0 0 0 0 1.1913 1.6143 4.4163 O 0 0 0 0 0 0 2.0017 2.0163 2.3967 N 0 0 0 0 0 0 -0.7326 1.5725 -1.2705 C 0 0 0 0 0 0 -0.7472 2.9642 -1.5071 C 0 0 0 0 0 0 -1.4005 3.4835 -2.6397 C 0 0 0 0 0 0 -2.0514 2.6154 -3.5376 C 0 0 0 0 0 0 -2.0583 1.2192 -3.3130 C 0 0 0 0 0 0 -1.3907 0.7094 -2.1741 C 0 0 0 0 0 0 -2.7494 0.3091 -4.2504 N 0 3 0 0 0 0 -3.3250 0.7995 -5.2162 O 0 0 0 0 0 0 -2.7100 -0.8954 -4.0197 O 0 5 0 0 0 0 6.9391 1.9308 2.7917 H 0 0 0 0 0 0 7.9864 1.4562 1.4600 H 0 0 0 0 0 0 7.5308 3.1399 1.6503 H 0 0 0 0 0 0 5.6947 0.8045 0.8999 H 0 0 0 0 0 0 6.2025 2.0594 -0.1922 H 0 0 0 0 0 0 4.5468 2.5500 2.3127 H 0 0 0 0 0 0 5.7320 4.5711 1.5358 H 0 0 0 0 0 0 5.1089 4.3553 -0.0764 H 0 0 0 0 0 0 3.8669 6.1190 1.1809 H 0 0 0 0 0 0 2.7852 4.8129 0.7299 H 0 0 0 0 0 0 3.3757 4.9392 2.3900 H 0 0 0 0 0 0 1.1733 1.4582 -2.6221 H 0 0 0 0 0 0 0.3775 -0.3545 2.2638 H 0 0 0 0 0 0 -0.6895 0.3178 3.4778 H 0 0 0 0 0 0 2.6867 2.5554 2.9014 H 0 0 0 0 0 0 -0.2584 3.6366 -0.8148 H 0 0 0 0 0 0 -1.4089 4.5499 -2.8170 H 0 0 0 0 0 0 -2.5548 3.0264 -4.4015 H 0 0 0 0 0 0 -1.3936 -0.3562 -1.9920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC02245171 > 12_S_14_8_19_13 > 4.26421 > 9.34095e-05 > 1 > 12_S_14_8_19_13 > 12_S_14_8_19_13 > ZINC02245171-345 $$$$ ZINC02263915 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -5.0817 0.1083 1.4224 C 0 0 0 0 0 0 -4.1644 -0.0762 0.2286 C 0 0 0 0 0 0 -3.3783 -1.1419 -0.0526 C 0 0 0 0 0 0 -3.2899 -2.3833 0.8613 C 0 0 1 0 0 0 -2.4351 -2.1738 2.1248 C 0 0 0 0 0 0 -2.9386 -1.5837 3.0825 O 0 0 0 0 0 0 -1.1374 -2.5604 2.1161 N 0 0 0 0 0 0 -0.6389 -3.4503 1.2133 C 0 0 0 0 0 0 0.5592 -3.7425 1.2120 O 0 0 0 0 0 0 -1.4991 -4.0549 0.3451 N 0 0 0 0 0 0 -2.8017 -3.6981 0.2286 C 0 0 0 0 0 0 -3.6027 -4.3305 -0.4619 O 0 0 0 0 0 0 -0.9715 -5.1641 -0.4750 C 0 0 0 0 0 0 -0.2289 -2.0579 3.1658 C 0 0 0 0 0 0 -2.5897 -1.1695 -1.2084 N 0 0 0 0 0 0 -2.2816 -0.0175 -1.9527 N 0 0 0 0 0 0 -1.2956 0.8758 -1.7028 C 0 0 0 0 0 0 -0.9707 2.0929 -2.7820 S 0 0 0 0 0 0 -0.7194 0.6233 -0.4983 N 0 0 0 0 0 0 0.3555 1.2647 0.1695 C 0 0 0 0 0 0 1.5442 1.6595 -0.4866 C 0 0 0 0 0 0 2.5991 2.2375 0.2458 C 0 0 0 0 0 0 2.4816 2.4091 1.6383 C 0 0 0 0 0 0 1.3092 1.9964 2.2996 C 0 0 0 0 0 0 0.2530 1.4198 1.5682 C 0 0 0 0 0 0 -6.0774 0.3893 1.0791 H 0 0 0 0 0 0 -5.1893 -0.7807 2.0400 H 0 0 0 0 0 0 -4.7063 0.9126 2.0557 H 0 0 0 0 0 0 -4.1759 0.7715 -0.4430 H 0 0 0 0 0 0 -4.3022 -2.6084 1.1976 H 0 0 0 0 0 0 -0.1139 -4.8333 -1.0635 H 0 0 0 0 0 0 -0.6348 -5.9794 0.1676 H 0 0 0 0 0 0 -1.6849 -5.5917 -1.1810 H 0 0 0 0 0 0 0.7160 -1.7155 2.7390 H 0 0 0 0 0 0 -0.6249 -1.2123 3.7305 H 0 0 0 0 0 0 -0.0039 -2.8518 3.8792 H 0 0 0 0 0 0 -2.1627 -2.0259 -1.5455 H 0 0 0 0 0 0 -2.8103 0.0949 -2.8100 H 0 0 0 0 0 0 -1.2297 -0.0462 0.0525 H 0 0 0 0 0 0 1.6614 1.5196 -1.5512 H 0 0 0 0 0 0 3.5006 2.5459 -0.2635 H 0 0 0 0 0 0 3.2921 2.8532 2.1985 H 0 0 0 0 0 0 1.2197 2.1228 3.3688 H 0 0 0 0 0 0 -0.6396 1.1070 2.0908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 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 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02263915 > 6.64023 > 0.000130408 > 1 > 4_ANR_3_5_11_30 > 4_ANR_3_5_11_30 > ZINC02263915-346 $$$$ ZINC02270859 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.6984 -0.1562 0.0128 C 0 0 0 0 0 0 -0.4711 1.3634 0.0960 C 0 0 0 0 0 0 -0.8695 2.0164 -1.2387 C 0 0 0 0 0 0 -1.0447 3.5492 -1.2707 C 0 0 0 0 0 0 -1.1319 4.3434 -0.0838 C 0 0 0 0 0 0 -1.2680 5.7514 -0.2121 C 0 0 0 0 0 0 -1.3305 5.6077 -2.5906 C 0 0 0 0 0 0 -1.1588 4.1998 -2.5363 C 0 0 0 0 0 0 -1.1119 3.4329 -3.7796 C 0 0 0 0 0 0 -1.0744 2.8333 -4.7648 N 0 0 0 0 0 0 -1.4440 6.3065 -3.7408 N 0 0 0 0 0 0 -1.9098 7.6672 -3.9342 C 0 0 0 0 0 0 -1.9145 7.9689 -5.4387 C 0 0 0 0 0 0 -2.4529 6.8333 -6.0979 O 0 0 0 0 0 0 -1.3090 6.7198 0.8842 C 0 0 0 0 0 0 -1.9803 7.9025 1.0422 C 0 0 0 0 0 0 -1.6138 8.4084 2.3206 C 0 0 0 0 0 0 -0.7425 7.5002 2.8500 C 0 0 0 0 0 0 -0.5466 6.4673 1.9853 O 0 0 0 0 0 0 -1.0902 3.7474 1.3267 C 0 0 0 0 0 0 -1.5600 2.0060 1.3781 S 0 0 0 0 0 0 1.0126 1.6139 0.4360 C 0 0 0 0 0 0 -0.4350 -0.6473 0.9509 H 0 0 0 0 0 0 -1.7422 -0.3986 -0.1919 H 0 0 0 0 0 0 -0.0958 -0.6131 -0.7733 H 0 0 0 0 0 0 -0.1329 1.7094 -1.9830 H 0 0 0 0 0 0 -1.8207 1.5910 -1.5645 H 0 0 0 0 0 0 -1.5656 5.8060 -4.6240 H 0 0 0 0 0 0 -2.9209 7.7536 -3.5327 H 0 0 0 0 0 0 -1.2782 8.3787 -3.4004 H 0 0 0 0 0 0 -2.5089 8.8590 -5.6551 H 0 0 0 0 0 0 -0.9034 8.1549 -5.8072 H 0 0 0 0 0 0 -2.6262 7.0551 -7.0079 H 0 0 0 0 0 0 -2.6634 8.3494 0.3352 H 0 0 0 0 0 0 -1.9465 9.3201 2.7981 H 0 0 0 0 0 0 -0.1985 7.4382 3.7833 H 0 0 0 0 0 0 -0.0983 3.8764 1.7604 H 0 0 0 0 0 0 -1.7909 4.2701 1.9789 H 0 0 0 0 0 0 1.6696 1.1004 -0.2675 H 0 0 0 0 0 0 1.2857 2.6675 0.4057 H 0 0 0 0 0 0 1.2560 1.2387 1.4313 H 0 0 0 0 0 0 -1.3699 6.3029 -1.4371 N 0 3 0 0 0 0 -1.4618 7.3189 -1.4655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 15 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 42 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC02270859 > 25.4883 > 0.000152629 > 1 > ZINC02270859-347 $$$$ ZINC02281331 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.0361 -0.2636 2.0043 C 0 0 0 0 0 0 2.2114 0.0447 0.5037 C 0 0 0 0 0 0 2.4271 1.5619 0.2499 C 0 0 0 0 0 0 1.1330 2.3089 0.1179 C 0 0 0 0 0 0 -0.0520 1.6336 0.0140 C 0 0 0 0 0 0 -1.4123 2.7135 -0.1410 S 0 0 0 0 0 0 -0.3621 4.1034 -0.0732 C 0 0 0 0 0 0 0.9455 3.7262 0.0613 C 0 0 0 0 0 0 1.9554 4.8151 0.1257 C 0 0 0 0 0 0 3.1563 4.5791 0.2868 O 0 0 0 0 0 0 1.4528 6.0778 -0.0032 N 0 0 0 0 0 0 0.0452 6.3160 -0.1108 C 0 0 0 0 0 0 -0.8632 5.3803 -0.1506 N 0 0 0 0 0 0 -0.3102 7.6611 -0.1540 N 0 0 0 0 0 0 -1.6793 7.9998 -0.1711 N 0 0 0 0 0 0 2.4017 7.2155 0.0146 C 0 0 0 0 0 0 2.6755 7.7004 1.4508 C 0 0 0 0 0 0 3.5682 8.9249 1.4677 C 0 0 0 0 0 0 4.9527 8.7894 1.2337 C 0 0 0 0 0 0 5.7854 9.9251 1.2394 C 0 0 0 0 0 0 5.2371 11.1997 1.4797 C 0 0 0 0 0 0 3.8556 11.3384 1.7153 C 0 0 0 0 0 0 3.0214 10.2034 1.7094 C 0 0 0 0 0 0 -0.1949 0.1488 0.0526 C 0 0 0 0 0 0 1.0824 -0.4269 -0.2441 O 0 0 0 0 0 0 3.3989 -0.7608 -0.0452 C 0 0 0 0 0 0 1.8070 -1.3171 2.1658 H 0 0 0 0 0 0 2.9449 -0.0339 2.5611 H 0 0 0 0 0 0 1.2335 0.3243 2.4497 H 0 0 0 0 0 0 3.0504 1.9908 1.0352 H 0 0 0 0 0 0 2.9874 1.6994 -0.6756 H 0 0 0 0 0 0 0.3614 8.4141 -0.1311 H 0 0 0 0 0 0 -1.9901 8.0708 -1.1390 H 0 0 0 0 0 0 -2.1914 7.2154 0.2374 H 0 0 0 0 0 0 3.3483 6.9233 -0.4451 H 0 0 0 0 0 0 2.0756 8.0408 -0.6178 H 0 0 0 0 0 0 1.7424 7.9281 1.9679 H 0 0 0 0 0 0 3.1570 6.9104 2.0301 H 0 0 0 0 0 0 5.3806 7.8139 1.0481 H 0 0 0 0 0 0 6.8456 9.8180 1.0601 H 0 0 0 0 0 0 5.8769 12.0705 1.4854 H 0 0 0 0 0 0 3.4368 12.3167 1.9029 H 0 0 0 0 0 0 1.9639 10.3234 1.8957 H 0 0 0 0 0 0 -0.5555 -0.1802 1.0272 H 0 0 0 0 0 0 -0.9187 -0.1866 -0.6902 H 0 0 0 0 0 0 3.5174 -0.6072 -1.1183 H 0 0 0 0 0 0 4.3332 -0.4726 0.4371 H 0 0 0 0 0 0 3.2567 -1.8300 0.1148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 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 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC02281331 > 16.2491 > 5.88116e-05 > 1 > ZINC02281331-348 $$$$ ZINC02288985 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -7.8062 -0.7482 1.9652 C 0 0 0 0 0 0 -7.2375 -0.0477 3.0607 O 0 0 0 0 0 0 -6.0845 0.6805 2.8499 C 0 0 0 0 0 0 -5.4549 0.8106 1.5883 C 0 0 0 0 0 0 -4.2738 1.5684 1.4521 C 0 0 0 0 0 0 -3.7144 2.2011 2.5812 C 0 0 0 0 0 0 -4.3310 2.0904 3.8501 C 0 0 0 0 0 0 -5.5125 1.3246 3.9704 C 0 0 0 0 0 0 -6.1227 1.2163 5.1928 O 0 0 0 0 0 0 -5.6583 0.1091 5.9451 C 0 0 0 0 0 0 -3.8414 2.6857 4.9946 O 0 0 0 0 0 0 -2.7056 3.5297 4.8831 C 0 0 0 0 0 0 -3.5944 1.7006 0.0924 C 0 0 1 0 0 0 -4.2470 1.2476 -0.6547 H 0 0 0 0 0 0 -3.4256 3.1476 -0.3444 C 0 0 0 0 0 0 -4.4754 4.0798 -0.1893 C 0 0 0 0 0 0 -4.3067 5.4148 -0.6023 C 0 0 0 0 0 0 -3.0903 5.8244 -1.1805 C 0 0 0 0 0 0 -2.0458 4.8931 -1.3463 C 0 0 0 0 0 0 -2.2066 3.5548 -0.9339 C 0 0 0 0 0 0 -1.1580 2.6819 -1.1269 O 0 0 0 0 0 0 -1.1913 1.4194 -0.5879 C 0 0 0 0 0 0 -2.2938 0.9203 0.0151 C 0 0 0 0 0 0 -2.3061 -0.3922 0.5782 C 0 0 0 0 0 0 -2.2909 -1.4712 1.0003 N 0 0 0 0 0 0 0.0173 0.7646 -0.7392 N 0 0 0 0 0 0 -2.9305 7.0960 -1.5730 N 0 0 0 0 0 0 -8.6909 -1.2867 2.3047 H 0 0 0 0 0 0 -8.1200 -0.0649 1.1751 H 0 0 0 0 0 0 -7.1105 -1.4823 1.5566 H 0 0 0 0 0 0 -5.8655 0.3320 0.7130 H 0 0 0 0 0 0 -2.8106 2.7760 2.4471 H 0 0 0 0 0 0 -5.8481 -0.8307 5.4246 H 0 0 0 0 0 0 -4.5889 0.1878 6.1460 H 0 0 0 0 0 0 -6.1782 0.0740 6.9022 H 0 0 0 0 0 0 -2.8906 4.3604 4.2005 H 0 0 0 0 0 0 -2.4754 3.9523 5.8609 H 0 0 0 0 0 0 -1.8281 2.9743 4.5496 H 0 0 0 0 0 0 -5.4132 3.7776 0.2541 H 0 0 0 0 0 0 -5.1183 6.1155 -0.4701 H 0 0 0 0 0 0 -1.1098 5.1930 -1.7933 H 0 0 0 0 0 0 0.1950 -0.1711 -0.3962 H 0 0 0 0 0 0 0.7968 1.2157 -1.1990 H 0 0 0 0 0 0 -3.6571 7.7860 -1.4470 H 0 0 0 0 0 0 -2.0648 7.4242 -1.9761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 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 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 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 3 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02288985 > 13_S_23_15_5_14 > 52.0346 > 0.000135361 > 1 > 13_S_23_15_5_14 > 13_S_23_15_5_14 > ZINC02288985-349 $$$$ ZINC02288986 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.5831 1.7788 0.4895 C 0 0 0 0 0 0 -2.3200 1.1529 0.3226 O 0 0 0 0 0 0 -1.2025 1.9529 0.1971 C 0 0 0 0 0 0 -1.2417 3.3672 0.2281 C 0 0 0 0 0 0 -0.0580 4.1237 0.1033 C 0 0 0 0 0 0 1.1765 3.4651 -0.0689 C 0 0 0 0 0 0 1.2380 2.0514 -0.1122 C 0 0 0 0 0 0 0.0445 1.3084 0.0301 C 0 0 0 0 0 0 0.1002 -0.0604 -0.0171 O 0 0 0 0 0 0 0.1749 -0.6572 1.2655 C 0 0 0 0 0 0 2.4094 1.3407 -0.2745 O 0 0 0 0 0 0 3.5900 2.0544 -0.6083 C 0 0 0 0 0 0 -0.1164 5.6462 0.1382 C 0 0 2 0 0 0 0.9004 6.0261 0.2469 H 0 0 0 0 0 0 -0.8857 6.1599 1.3423 C 0 0 0 0 0 0 -0.4251 5.9013 2.6506 C 0 0 0 0 0 0 -1.1491 6.3735 3.7617 C 0 0 0 0 0 0 -2.3357 7.1070 3.5689 C 0 0 0 0 0 0 -2.7953 7.3658 2.2618 C 0 0 0 0 0 0 -2.0765 6.8955 1.1443 C 0 0 0 0 0 0 -2.5637 7.1708 -0.1151 O 0 0 0 0 0 0 -1.7961 6.9227 -1.2269 C 0 0 0 0 0 0 -0.6406 6.2230 -1.1621 C 0 0 0 0 0 0 0.1761 6.0031 -2.3113 C 0 0 0 0 0 0 0.8508 5.8588 -3.2420 N 0 0 0 0 0 0 -2.3531 7.4668 -2.3697 N 0 0 0 0 0 0 -3.0243 7.5555 4.6279 N 0 0 0 0 0 0 -4.3545 1.0135 0.5725 H 0 0 0 0 0 0 -3.6142 2.3780 1.4006 H 0 0 0 0 0 0 -3.8332 2.4068 -0.3666 H 0 0 0 0 0 0 -2.1740 3.8970 0.3529 H 0 0 0 0 0 0 2.0708 4.0605 -0.1687 H 0 0 0 0 0 0 -0.7067 -0.4264 1.8650 H 0 0 0 0 0 0 0.2352 -1.7403 1.1610 H 0 0 0 0 0 0 1.0621 -0.3215 1.8044 H 0 0 0 0 0 0 3.4571 2.6464 -1.5151 H 0 0 0 0 0 0 3.9053 2.7055 0.2077 H 0 0 0 0 0 0 4.3970 1.3455 -0.7937 H 0 0 0 0 0 0 0.4802 5.3325 2.8052 H 0 0 0 0 0 0 -0.7858 6.1645 4.7574 H 0 0 0 0 0 0 -3.7036 7.9268 2.1004 H 0 0 0 0 0 0 -3.2316 7.9659 -2.3306 H 0 0 0 0 0 0 -1.9480 7.3687 -3.2920 H 0 0 0 0 0 0 -2.7156 7.3850 5.5741 H 0 0 0 0 0 0 -3.8756 8.0884 4.5226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 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 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 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 3 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02288986 > 13_R_23_15_5_14 > 52.1804 > 0.000127777 > 1 > 13_R_23_15_5_14 > 13_R_23_15_5_14 > ZINC02288986-350 $$$$ ZINC02295307 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.1519 -4.0956 -0.6274 C 0 0 0 0 0 0 5.1321 -2.6982 -0.4777 C 0 0 0 0 0 0 3.9040 -2.0223 -0.3459 C 0 0 0 0 0 0 2.6776 -2.7338 -0.3723 C 0 0 0 0 0 0 2.7117 -4.1355 -0.5023 C 0 0 0 0 0 0 3.9425 -4.8124 -0.6367 C 0 0 0 0 0 0 1.4261 -4.9356 -0.5234 C 0 0 0 0 0 0 0.1712 -4.2881 0.1523 C 0 0 0 0 0 0 -1.0719 -4.8964 -0.5801 C 0 0 0 0 0 0 -1.2309 -6.4118 -0.3559 C 0 0 0 0 0 0 -1.3419 -6.7261 1.1423 C 0 0 0 0 0 0 -0.1270 -6.1959 1.9164 C 0 0 0 0 0 0 0.1105 -4.6934 1.6550 C 0 0 0 0 0 0 0.2248 -2.7317 0.0692 C 0 0 0 0 0 0 1.3749 -2.0623 -0.2085 C 0 0 0 0 0 0 1.3914 -0.6911 -0.3991 N 0 0 0 0 0 0 0.2076 0.0035 -0.3269 C 0 0 0 0 0 0 -0.9238 -0.5260 -0.0233 N 0 0 0 0 0 0 2.2412 -0.2740 -0.7388 H 0 0 0 0 0 0 -0.9917 -1.8943 0.2765 C 0 0 0 0 0 0 -2.0418 -2.3360 0.7357 O 0 0 0 0 0 0 0.2867 1.3441 -0.6154 N 0 0 0 0 0 0 1.0949 2.2386 0.2015 C 0 0 0 0 0 0 1.0798 3.6778 -0.3345 C 0 0 0 0 0 0 1.9043 4.6363 0.5363 C 0 0 0 0 0 0 1.8641 5.9290 -0.0302 O 0 0 0 0 0 0 6.0923 -4.6185 -0.7277 H 0 0 0 0 0 0 6.0608 -2.1463 -0.4563 H 0 0 0 0 0 0 3.9321 -0.9534 -0.2059 H 0 0 0 0 0 0 3.9629 -5.8873 -0.7469 H 0 0 0 0 0 0 1.6261 -5.9336 -0.1396 H 0 0 0 0 0 0 1.2239 -5.0818 -1.5853 H 0 0 0 0 0 0 -2.0065 -4.4601 -0.2389 H 0 0 0 0 0 0 -1.0310 -4.6786 -1.6481 H 0 0 0 0 0 0 -0.4005 -6.9627 -0.7972 H 0 0 0 0 0 0 -2.1284 -6.7618 -0.8673 H 0 0 0 0 0 0 -1.4432 -7.8012 1.2945 H 0 0 0 0 0 0 -2.2510 -6.2721 1.5406 H 0 0 0 0 0 0 0.7573 -6.7790 1.6627 H 0 0 0 0 0 0 -0.2818 -6.3547 2.9842 H 0 0 0 0 0 0 1.0232 -4.3767 2.1616 H 0 0 0 0 0 0 -0.6990 -4.1468 2.1414 H 0 0 0 0 0 0 -0.6270 1.7409 -0.7956 H 0 0 0 0 0 0 0.7089 2.2189 1.2225 H 0 0 0 0 0 0 2.1216 1.8736 0.2454 H 0 0 0 0 0 0 1.4682 3.6919 -1.3542 H 0 0 0 0 0 0 0.0526 4.0414 -0.3902 H 0 0 0 0 0 0 1.5046 4.6722 1.5511 H 0 0 0 0 0 0 2.9410 4.3029 0.6025 H 0 0 0 0 0 0 2.3413 6.5301 0.5242 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC02295307 > 13.0359 > 6.11842e-05 > 1 > ZINC02295307-351 $$$$ ZINC02296899 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.0782 -0.4100 -1.5159 C 0 0 0 0 0 0 -0.2610 0.1367 -0.0864 C 0 0 0 0 0 0 0.2752 1.5822 0.1965 C 0 0 0 0 0 0 -0.2963 2.4908 -0.9328 C 0 0 0 0 0 0 -0.1937 3.9774 -0.6667 C 0 0 0 0 0 0 -0.0499 4.8785 -1.7430 C 0 0 0 0 0 0 0.0426 6.2611 -1.4991 C 0 0 0 0 0 0 -0.0087 6.7426 -0.1784 C 0 0 0 0 0 0 -0.1546 5.8408 0.8934 C 0 0 0 0 0 0 -0.2542 4.4490 0.6593 C 0 0 0 0 0 0 -0.3919 3.4833 1.7680 C 0 0 0 0 0 0 -0.1468 2.1487 1.5908 C 0 0 0 0 0 0 -0.3716 1.2607 2.7604 C 0 0 0 0 0 0 -0.1535 0.0523 2.8198 O 0 0 0 0 0 0 -0.8382 1.8557 3.8739 N 0 0 0 0 0 0 -0.9832 1.2385 4.6528 H 0 0 0 0 0 0 -1.0699 3.2168 3.9856 C 0 0 0 0 0 0 -0.8535 4.0011 2.9875 N 0 0 0 0 0 0 -1.5325 3.6110 5.2292 N 0 0 0 0 0 0 -1.8383 5.0008 5.5375 C 0 0 0 0 0 0 -2.3366 5.1818 6.9779 C 0 0 0 0 0 0 -2.6604 6.6462 7.3021 C 0 0 0 0 0 0 -3.1105 6.7366 8.6381 O 0 0 0 0 0 0 1.8293 1.6299 0.0786 C 0 0 0 0 0 0 2.6258 0.7909 1.0931 C 0 0 0 0 0 0 0.9670 -0.4046 -1.8233 H 0 0 0 0 0 0 -0.4202 -1.4439 -1.5679 H 0 0 0 0 0 0 -0.6556 0.1485 -2.2519 H 0 0 0 0 0 0 0.2207 -0.5900 0.5633 H 0 0 0 0 0 0 -1.3229 0.0924 0.1598 H 0 0 0 0 0 0 0.1837 2.2745 -1.8878 H 0 0 0 0 0 0 -1.3583 2.2815 -1.0694 H 0 0 0 0 0 0 -0.0098 4.5126 -2.7586 H 0 0 0 0 0 0 0.1539 6.9505 -2.3234 H 0 0 0 0 0 0 0.0650 7.8026 0.0151 H 0 0 0 0 0 0 -0.1871 6.2245 1.9024 H 0 0 0 0 0 0 -1.6927 2.9671 5.9885 H 0 0 0 0 0 0 -0.9431 5.6035 5.3735 H 0 0 0 0 0 0 -2.5912 5.3605 4.8337 H 0 0 0 0 0 0 -3.2291 4.5749 7.1376 H 0 0 0 0 0 0 -1.5813 4.8195 7.6769 H 0 0 0 0 0 0 -1.7763 7.2727 7.1731 H 0 0 0 0 0 0 -3.4328 7.0263 6.6316 H 0 0 0 0 0 0 -3.3116 7.6399 8.8380 H 0 0 0 0 0 0 2.1364 1.3322 -0.9236 H 0 0 0 0 0 0 2.1606 2.6651 0.1758 H 0 0 0 0 0 0 2.3859 -0.2696 1.0271 H 0 0 0 0 0 0 3.6958 0.8900 0.9106 H 0 0 0 0 0 0 2.4460 1.1141 2.1178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC02296899 > 9.35211 > 9.90944e-05 > 1 > ZINC02296899-352 $$$$ ZINC02296899 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.1848 -0.3626 -1.5808 C 0 0 0 0 0 0 -0.3180 0.1302 -0.1270 C 0 0 0 0 0 0 0.2129 1.5703 0.1870 C 0 0 0 0 0 0 -0.3351 2.5030 -0.9389 C 0 0 0 0 0 0 -0.2536 3.9908 -0.6557 C 0 0 0 0 0 0 -0.0910 4.9000 -1.7233 C 0 0 0 0 0 0 -0.0303 6.2826 -1.4711 C 0 0 0 0 0 0 -0.1350 6.7562 -0.1512 C 0 0 0 0 0 0 -0.2993 5.8451 0.9100 C 0 0 0 0 0 0 -0.3620 4.4511 0.6727 C 0 0 0 0 0 0 -0.5168 3.4701 1.7651 C 0 0 0 0 0 0 -0.2480 2.0900 1.5806 C 0 0 0 0 0 0 -0.4100 1.3064 2.7527 C 0 0 0 0 0 0 -0.1144 -0.0198 2.7816 O 0 0 0 0 0 0 -0.8228 1.8240 3.9174 N 0 0 0 0 0 0 0.3551 -0.2563 2.0013 H 0 0 0 0 0 0 -1.0614 3.1157 3.9451 C 0 0 0 0 0 0 -0.9256 3.9661 2.9485 N 0 0 0 0 0 0 -1.4842 3.6087 5.1494 N 0 0 0 0 0 0 -1.8262 4.9900 5.4459 C 0 0 0 0 0 0 -2.2673 5.1811 6.9046 C 0 0 0 0 0 0 -2.6293 6.6393 7.2142 C 0 0 0 0 0 0 -3.0240 6.7475 8.5664 O 0 0 0 0 0 0 1.7668 1.6106 0.1036 C 0 0 0 0 0 0 2.5401 0.8475 1.1928 C 0 0 0 0 0 0 0.8449 -0.3231 -1.9349 H 0 0 0 0 0 0 -0.5092 -1.4009 -1.6579 H 0 0 0 0 0 0 -0.8055 0.2074 -2.2720 H 0 0 0 0 0 0 0.1863 -0.6228 0.4715 H 0 0 0 0 0 0 -1.3751 0.0740 0.1405 H 0 0 0 0 0 0 0.1577 2.2984 -1.8904 H 0 0 0 0 0 0 -1.3955 2.2974 -1.0948 H 0 0 0 0 0 0 -0.0153 4.5422 -2.7400 H 0 0 0 0 0 0 0.0939 6.9787 -2.2881 H 0 0 0 0 0 0 -0.0900 7.8166 0.0503 H 0 0 0 0 0 0 -0.3765 6.2184 1.9210 H 0 0 0 0 0 0 -1.5693 2.9121 5.8716 H 0 0 0 0 0 0 -0.9595 5.6151 5.2267 H 0 0 0 0 0 0 -2.6194 5.3029 4.7654 H 0 0 0 0 0 0 -3.1282 4.5446 7.1146 H 0 0 0 0 0 0 -1.4692 4.8585 7.5749 H 0 0 0 0 0 0 -1.7748 7.2927 7.0321 H 0 0 0 0 0 0 -3.4433 6.9763 6.5704 H 0 0 0 0 0 0 -3.2486 7.6474 8.7527 H 0 0 0 0 0 0 2.1003 1.2562 -0.8718 H 0 0 0 0 0 0 2.0946 2.6508 0.1483 H 0 0 0 0 0 0 2.3178 -0.2185 1.1903 H 0 0 0 0 0 0 3.6133 0.9463 1.0268 H 0 0 0 0 0 0 2.3426 1.2438 2.1889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC02296899 > -86.5384 > 4.46169e-05 > 1 > ZINC02296899-353 $$$$ ZINC02296899 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.2930 -0.4659 -1.4061 C 0 0 0 0 0 0 -0.0476 0.1105 -0.0177 C 0 0 0 0 0 0 0.3062 1.6164 0.2354 C 0 0 0 0 0 0 -0.2819 2.4140 -0.9694 C 0 0 0 0 0 0 -0.3564 3.9151 -0.7671 C 0 0 0 0 0 0 -0.2337 4.7818 -1.8731 C 0 0 0 0 0 0 -0.2841 6.1752 -1.6872 C 0 0 0 0 0 0 -0.4493 6.7028 -0.3939 C 0 0 0 0 0 0 -0.5754 5.8368 0.7096 C 0 0 0 0 0 0 -0.5465 4.4322 0.5293 C 0 0 0 0 0 0 -0.6669 3.4878 1.6555 C 0 0 0 0 0 0 -0.2783 2.1873 1.5679 C 0 0 0 0 0 0 -0.5217 1.3421 2.7737 C 0 0 0 0 0 0 -0.1394 0.1798 2.8760 O 0 0 0 0 0 0 -1.1969 1.9084 3.8654 N 0 0 0 0 0 0 -1.6817 4.9194 2.7277 H 0 0 0 0 0 0 -1.5373 3.1478 3.8365 C 0 0 0 0 0 0 -1.2947 3.9922 2.7799 N 0 0 0 0 0 0 -2.1993 3.7057 4.9029 N 0 0 0 0 0 0 -1.6191 4.8129 5.6497 C 0 0 0 0 0 0 -2.5537 5.3077 6.7634 C 0 0 0 0 0 0 -1.9400 6.4561 7.5767 C 0 0 0 0 0 0 -2.8623 6.8722 8.5615 O 0 0 0 0 0 0 1.8504 1.8334 0.2203 C 0 0 0 0 0 0 2.6532 1.1327 1.3302 C 0 0 0 0 0 0 1.3504 -0.3565 -1.6444 H 0 0 0 0 0 0 0.0702 -1.5330 -1.4315 H 0 0 0 0 0 0 -0.2895 -0.0051 -2.2031 H 0 0 0 0 0 0 0.4631 -0.5322 0.6961 H 0 0 0 0 0 0 -1.1122 -0.0451 0.1634 H 0 0 0 0 0 0 0.2839 2.2138 -1.8800 H 0 0 0 0 0 0 -1.3027 2.0818 -1.1652 H 0 0 0 0 0 0 -0.0955 4.3812 -2.8672 H 0 0 0 0 0 0 -0.1859 6.8378 -2.5353 H 0 0 0 0 0 0 -0.4726 7.7733 -0.2487 H 0 0 0 0 0 0 -0.6765 6.2723 1.6914 H 0 0 0 0 0 0 -2.5684 2.9975 5.5251 H 0 0 0 0 0 0 -0.6717 4.4821 6.0799 H 0 0 0 0 0 0 -1.3876 5.6354 4.9720 H 0 0 0 0 0 0 -3.4981 5.6383 6.3278 H 0 0 0 0 0 0 -2.7958 4.4839 7.4367 H 0 0 0 0 0 0 -1.0156 6.1334 8.0585 H 0 0 0 0 0 0 -1.6968 7.3003 6.9299 H 0 0 0 0 0 0 -2.4731 7.5563 9.0878 H 0 0 0 0 0 0 2.2609 1.5258 -0.7411 H 0 0 0 0 0 0 2.0618 2.9016 0.2858 H 0 0 0 0 0 0 2.5369 0.0498 1.2986 H 0 0 0 0 0 0 3.7171 1.3443 1.2243 H 0 0 0 0 0 0 2.3567 1.4696 2.3232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC02296899 > 7.7049 > 6.07701e-05 > 1 > ZINC02296899-354 $$$$ ZINC02296899 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.1848 -0.3626 -1.5808 C 0 0 0 0 0 0 -0.3180 0.1302 -0.1270 C 0 0 0 0 0 0 0.2129 1.5703 0.1870 C 0 0 0 0 0 0 -0.3351 2.5030 -0.9389 C 0 0 0 0 0 0 -0.2536 3.9908 -0.6557 C 0 0 0 0 0 0 -0.0910 4.9000 -1.7233 C 0 0 0 0 0 0 -0.0303 6.2826 -1.4711 C 0 0 0 0 0 0 -0.1350 6.7562 -0.1512 C 0 0 0 0 0 0 -0.2993 5.8451 0.9100 C 0 0 0 0 0 0 -0.3620 4.4511 0.6727 C 0 0 0 0 0 0 -0.5168 3.4701 1.7651 C 0 0 0 0 0 0 -0.2480 2.0900 1.5806 C 0 0 0 0 0 0 -0.4100 1.3064 2.7527 C 0 0 0 0 0 0 -0.1144 -0.0198 2.7816 O 0 0 0 0 0 0 -0.8228 1.8240 3.9174 N 0 0 0 0 0 0 0.3551 -0.2563 2.0013 H 0 0 0 0 0 0 -1.0614 3.1157 3.9451 C 0 0 0 0 0 0 -0.9256 3.9661 2.9485 N 0 0 0 0 0 0 -1.4842 3.6087 5.1494 N 0 0 0 0 0 0 -1.8262 4.9900 5.4459 C 0 0 0 0 0 0 -2.2673 5.1811 6.9046 C 0 0 0 0 0 0 -2.6293 6.6393 7.2142 C 0 0 0 0 0 0 -3.0240 6.7475 8.5664 O 0 0 0 0 0 0 1.7668 1.6106 0.1036 C 0 0 0 0 0 0 2.5401 0.8475 1.1928 C 0 0 0 0 0 0 0.8449 -0.3231 -1.9349 H 0 0 0 0 0 0 -0.5092 -1.4009 -1.6579 H 0 0 0 0 0 0 -0.8055 0.2074 -2.2720 H 0 0 0 0 0 0 0.1863 -0.6228 0.4715 H 0 0 0 0 0 0 -1.3751 0.0740 0.1405 H 0 0 0 0 0 0 0.1577 2.2984 -1.8904 H 0 0 0 0 0 0 -1.3955 2.2974 -1.0948 H 0 0 0 0 0 0 -0.0153 4.5422 -2.7400 H 0 0 0 0 0 0 0.0939 6.9787 -2.2881 H 0 0 0 0 0 0 -0.0900 7.8166 0.0503 H 0 0 0 0 0 0 -0.3765 6.2184 1.9210 H 0 0 0 0 0 0 -1.5693 2.9121 5.8716 H 0 0 0 0 0 0 -0.9595 5.6151 5.2267 H 0 0 0 0 0 0 -2.6194 5.3029 4.7654 H 0 0 0 0 0 0 -3.1282 4.5446 7.1146 H 0 0 0 0 0 0 -1.4692 4.8585 7.5749 H 0 0 0 0 0 0 -1.7748 7.2927 7.0321 H 0 0 0 0 0 0 -3.4433 6.9763 6.5704 H 0 0 0 0 0 0 -3.2486 7.6474 8.7527 H 0 0 0 0 0 0 2.1003 1.2562 -0.8718 H 0 0 0 0 0 0 2.0946 2.6508 0.1483 H 0 0 0 0 0 0 2.3178 -0.2185 1.1903 H 0 0 0 0 0 0 3.6133 0.9463 1.0268 H 0 0 0 0 0 0 2.3426 1.2438 2.1889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC02296899 > -86.5384 > 4.46169e-05 > 1 > ZINC02296899-355 $$$$ ZINC02300303 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.2550 -3.8605 1.5045 C 0 0 0 0 0 0 4.0362 -3.7195 2.4253 C 0 0 0 0 0 0 3.3279 -2.5214 2.1418 O 0 0 0 0 0 0 3.6435 -1.3729 2.7734 C 0 0 0 0 0 0 4.5393 -1.2887 3.6135 O 0 0 0 0 0 0 2.7959 -0.2115 2.3522 C 0 0 0 0 0 0 1.6627 -0.1964 1.5731 C 0 0 0 0 0 0 1.1980 1.1326 1.4066 N 0 0 0 0 0 0 1.9932 2.0280 2.1653 C 0 0 0 0 0 0 3.0118 1.1621 2.6384 C 0 0 0 0 0 0 4.1317 1.7061 3.3071 C 0 0 0 0 0 0 4.2575 3.0884 3.4898 C 0 0 0 0 0 0 3.2238 3.9583 3.0750 C 0 0 0 0 0 0 2.0422 3.4323 2.4669 C 0 0 0 0 0 0 0.9762 4.3483 2.2246 C 0 0 0 0 0 0 1.1398 5.7306 2.4254 C 0 0 0 0 0 0 2.3421 6.2389 2.9324 C 0 0 0 0 0 0 3.3702 5.3516 3.2808 C 0 0 0 0 0 0 -0.2817 3.9534 1.9055 O 0 0 0 0 0 0 5.3898 3.5531 4.0984 O 0 0 0 0 0 0 0.1138 1.4741 0.4895 C 0 0 0 0 0 0 -1.2858 1.2377 1.0979 C 0 0 0 0 0 0 -2.4044 1.8433 0.2412 C 0 0 0 0 0 0 -3.6472 1.5449 0.8393 O 0 0 0 0 0 0 0.9855 -1.3751 0.9191 C 0 0 0 0 0 0 5.7768 -4.7982 1.6947 H 0 0 0 0 0 0 4.9583 -3.8481 0.4557 H 0 0 0 0 0 0 5.9648 -3.0481 1.6639 H 0 0 0 0 0 0 4.3352 -3.7645 3.4739 H 0 0 0 0 0 0 3.3591 -4.5579 2.2618 H 0 0 0 0 0 0 4.9347 1.0766 3.6568 H 0 0 0 0 0 0 0.3191 6.4036 2.2229 H 0 0 0 0 0 0 2.4568 7.3008 3.0940 H 0 0 0 0 0 0 4.2679 5.7668 3.7104 H 0 0 0 0 0 0 -0.3912 3.0353 2.1084 H 0 0 0 0 0 0 5.3741 4.4833 4.2491 H 0 0 0 0 0 0 0.2262 0.8846 -0.4201 H 0 0 0 0 0 0 0.2569 2.4898 0.1270 H 0 0 0 0 0 0 -1.3433 1.6414 2.1082 H 0 0 0 0 0 0 -1.4687 0.1708 1.2178 H 0 0 0 0 0 0 -2.2883 2.9260 0.1642 H 0 0 0 0 0 0 -2.3817 1.4370 -0.7711 H 0 0 0 0 0 0 -4.3367 1.9831 0.3609 H 0 0 0 0 0 0 1.6554 -1.8463 0.1996 H 0 0 0 0 0 0 0.7234 -2.1246 1.6662 H 0 0 0 0 0 0 0.0713 -1.1386 0.3840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 21 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 31 1 0 0 0 12 13 2 0 0 0 12 20 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 19 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02300303 > 33.1341 > 0.00014345 > 1 > ZINC02300303-356 $$$$ ZINC02323661 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 10.0723 12.5393 -0.7546 C 0 0 0 0 0 0 8.6991 11.8648 -0.6614 C 0 0 0 0 0 0 8.8051 10.3439 -0.4712 C 0 0 0 0 0 0 7.4278 9.6606 -0.3751 C 0 0 0 0 0 0 7.5126 8.1397 -0.2206 C 0 0 0 0 0 0 8.5708 7.5850 0.0742 O 0 0 0 0 0 0 6.3836 7.4490 -0.4202 N 0 0 0 0 0 0 6.3797 6.0643 -0.3058 N 0 0 0 0 0 0 5.2057 5.3210 -0.3168 C 0 0 0 0 0 0 5.0630 3.9823 -0.1457 C 0 0 0 0 0 0 6.1987 3.0800 0.0971 C 0 0 0 0 0 0 7.3750 3.4364 0.1699 O 0 0 0 0 0 0 5.9119 1.7838 0.2472 N 0 0 0 0 0 0 4.7028 1.2139 0.2022 C 0 0 0 0 0 0 4.6126 -0.0016 0.3616 O 0 0 0 0 0 0 3.6319 2.0230 -0.0200 N 0 0 0 0 0 0 3.7212 3.3732 -0.1987 C 0 0 0 0 0 0 2.7075 4.0535 -0.3984 O 0 0 0 0 0 0 2.3405 1.4173 -0.0674 C 0 0 0 0 0 0 1.8742 0.8302 -1.2663 C 0 0 0 0 0 0 0.5990 0.2336 -1.3099 C 0 0 0 0 0 0 -0.2143 0.2210 -0.1615 C 0 0 0 0 0 0 0.2454 0.8045 1.0339 C 0 0 0 0 0 0 1.5198 1.4022 1.0841 C 0 0 0 0 0 0 -1.4391 -0.3522 -0.2067 F 0 0 0 0 0 0 9.9694 13.6165 -0.8884 H 0 0 0 0 0 0 10.6567 12.3723 0.1509 H 0 0 0 0 0 0 10.6457 12.1537 -1.5982 H 0 0 0 0 0 0 8.1301 12.0845 -1.5657 H 0 0 0 0 0 0 8.1413 12.3011 0.1684 H 0 0 0 0 0 0 9.3804 10.1302 0.4315 H 0 0 0 0 0 0 9.3688 9.9103 -1.2991 H 0 0 0 0 0 0 6.8452 9.8883 -1.2682 H 0 0 0 0 0 0 6.8761 10.0590 0.4767 H 0 0 0 0 0 0 5.5093 7.8872 -0.6694 H 0 0 0 0 0 0 7.2867 5.6374 -0.1023 H 0 0 0 0 0 0 4.3303 5.9312 -0.4950 H 0 0 0 0 0 0 6.6909 1.1667 0.4137 H 0 0 0 0 0 0 2.4893 0.8324 -2.1542 H 0 0 0 0 0 0 0.2399 -0.2165 -2.2233 H 0 0 0 0 0 0 -0.3845 0.7918 1.9108 H 0 0 0 0 0 0 1.8604 1.8485 2.0068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 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 38 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 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02323661 > 6.04517 > 0.000128964 > 1 > ZINC02323661-357 $$$$ ZINC02325924 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.4956 7.4647 5.4905 C 0 0 0 0 0 0 -0.4311 6.2802 5.1621 C 0 0 0 0 0 0 -0.9669 6.3577 3.7849 N 0 0 0 0 0 0 -2.2194 6.9926 3.5517 C 0 0 0 0 0 0 -2.7210 7.0587 2.3077 C 0 0 0 0 0 0 -1.9990 6.4732 1.2069 C 0 0 0 0 0 0 -0.8190 5.8442 1.4172 C 0 0 0 0 0 0 -0.2208 5.8175 2.7665 C 0 0 0 0 0 0 0.8983 5.3433 2.9766 O 0 0 0 0 0 0 -0.0499 5.1910 0.2672 C 0 0 2 0 0 0 0.9301 5.6696 0.2662 H 0 0 0 0 0 0 -0.6860 5.5285 -1.0697 C 0 0 0 0 0 0 -1.8653 6.1813 -1.1582 C 0 0 0 0 0 0 -2.5572 6.5878 -0.0449 O 0 0 0 0 0 0 -2.5191 6.5224 -2.3270 N 0 0 0 0 0 0 0.0423 5.1436 -2.2390 C 0 0 0 0 0 0 0.5874 4.8720 -3.2261 N 0 0 0 0 0 0 0.1364 3.6781 0.4137 C 0 0 0 0 0 0 -0.9224 2.8820 0.9074 C 0 0 0 0 0 0 -0.7685 1.4905 1.0394 C 0 0 0 0 0 0 0.4447 0.8836 0.6715 C 0 0 0 0 0 0 1.4982 1.6657 0.1627 C 0 0 0 0 0 0 1.3525 3.0682 0.0203 C 0 0 0 0 0 0 2.3375 3.8841 -0.4940 O 0 0 0 0 0 0 3.4286 3.2821 -1.1734 C 0 0 0 0 0 0 4.2459 4.3925 -1.8349 C 0 0 0 0 0 0 -2.9633 7.6065 4.7329 C 0 0 0 0 0 0 -0.0117 8.4225 5.3786 H 0 0 0 0 0 0 0.8583 7.3986 6.5164 H 0 0 0 0 0 0 1.3682 7.4737 4.8361 H 0 0 0 0 0 0 -1.2263 6.2082 5.9017 H 0 0 0 0 0 0 0.1218 5.3493 5.3040 H 0 0 0 0 0 0 -3.6687 7.5440 2.1210 H 0 0 0 0 0 0 -3.4126 6.9942 -2.3079 H 0 0 0 0 0 0 -2.1704 6.2812 -3.2464 H 0 0 0 0 0 0 -1.8627 3.3341 1.1869 H 0 0 0 0 0 0 -1.5803 0.8894 1.4228 H 0 0 0 0 0 0 0.5677 -0.1846 0.7748 H 0 0 0 0 0 0 2.4134 1.1648 -0.1119 H 0 0 0 0 0 0 4.0547 2.7303 -0.4709 H 0 0 0 0 0 0 3.0711 2.5882 -1.9362 H 0 0 0 0 0 0 3.6368 4.9468 -2.5498 H 0 0 0 0 0 0 4.6184 5.0982 -1.0924 H 0 0 0 0 0 0 5.1017 3.9822 -2.3705 H 0 0 0 0 0 0 -2.3133 8.2131 5.3624 H 0 0 0 0 0 0 -3.7625 8.2629 4.3868 H 0 0 0 0 0 0 -3.4221 6.8281 5.3434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 3 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02325924 > 10_S_7_12_18_11 > 54.9626 > 6.19839e-05 > 1 > 10_S_7_12_18_11 > 10_S_7_12_18_11 > ZINC02325924-358 $$$$ ZINC02334233 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.2705 -6.2574 5.4702 C 0 0 0 0 0 0 4.0650 -5.4025 4.4763 C 0 0 0 0 0 0 3.2221 -4.9728 3.2668 C 0 0 0 0 0 0 4.0158 -4.1165 2.2684 C 0 0 0 0 0 0 3.1767 -3.7085 1.0681 C 0 0 0 0 0 0 2.5605 -2.4396 1.0537 C 0 0 0 0 0 0 1.7705 -2.0183 -0.0379 C 0 0 0 0 0 0 1.5989 -2.8998 -1.1333 C 0 0 0 0 0 0 2.2200 -4.1639 -1.1302 C 0 0 0 0 0 0 3.0016 -4.5741 -0.0342 C 0 0 0 0 0 0 3.5730 -5.8131 -0.0506 O 0 0 0 0 0 0 0.8235 -2.5526 -2.2013 O 0 0 0 0 0 0 1.2113 -0.6667 -0.0150 C 0 0 0 0 0 0 -0.0573 -0.1453 -0.0035 C 0 0 0 0 0 0 0.1203 1.2660 0.0734 C 0 0 0 0 0 0 1.4013 1.6064 0.0963 N 0 0 0 0 0 0 2.0526 0.4247 0.0372 N 0 0 0 0 0 0 3.0627 0.3717 0.0170 H 0 0 0 0 0 0 -1.3534 -0.8249 -0.0202 C 0 0 0 0 0 0 -2.5650 -0.3484 0.4197 C 0 0 0 0 0 0 -3.8605 -1.4928 0.1971 S 0 0 0 0 0 0 -2.7043 -2.6048 -0.5129 C 0 0 0 0 0 0 -1.4664 -2.1099 -0.5594 N 0 0 0 0 0 0 -3.0647 -3.9568 -1.0205 C 0 0 0 0 0 0 2.9032 -7.1713 5.0021 H 0 0 0 0 0 0 3.8918 -6.5471 6.3183 H 0 0 0 0 0 0 2.4105 -5.7129 5.8616 H 0 0 0 0 0 0 4.9370 -5.9640 4.1380 H 0 0 0 0 0 0 4.4480 -4.5193 4.9897 H 0 0 0 0 0 0 2.3523 -4.4106 3.6105 H 0 0 0 0 0 0 2.8314 -5.8583 2.7634 H 0 0 0 0 0 0 4.9039 -4.6489 1.9261 H 0 0 0 0 0 0 4.3856 -3.2193 2.7667 H 0 0 0 0 0 0 2.6909 -1.7732 1.8939 H 0 0 0 0 0 0 2.0839 -4.8286 -1.9706 H 0 0 0 0 0 0 4.0095 -6.0324 0.7571 H 0 0 0 0 0 0 0.0164 -2.1496 -1.8893 H 0 0 0 0 0 0 -0.6301 2.0423 0.1121 H 0 0 0 0 0 0 -2.7756 0.6088 0.8717 H 0 0 0 0 0 0 -3.8599 -4.3868 -0.4119 H 0 0 0 0 0 0 -3.4080 -3.8861 -2.0523 H 0 0 0 0 0 0 -2.1985 -4.6182 -0.9828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02334233 > 11.9756 > 6.17488e-05 > 1 > ZINC02334233-359 $$$$ ZINC02334233 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.4469 -6.3634 5.4327 C 0 0 0 0 0 0 4.1951 -5.4964 4.4136 C 0 0 0 0 0 0 3.2922 -5.0335 3.2610 C 0 0 0 0 0 0 4.0397 -4.1650 2.2377 C 0 0 0 0 0 0 3.1416 -3.7230 1.0938 C 0 0 0 0 0 0 2.5515 -2.4427 1.1340 C 0 0 0 0 0 0 1.7136 -1.9789 0.0939 C 0 0 0 0 0 0 1.4680 -2.8393 -1.0088 C 0 0 0 0 0 0 2.0618 -4.1163 -1.0567 C 0 0 0 0 0 0 2.8902 -4.5640 -0.0116 C 0 0 0 0 0 0 3.4335 -5.8145 -0.0784 O 0 0 0 0 0 0 0.6468 -2.4783 -2.0382 O 0 0 0 0 0 0 1.1821 -0.6036 0.1962 C 0 0 0 0 0 0 -0.1255 -0.0449 -0.0180 C 0 0 0 0 0 0 0.0040 1.2971 0.1995 C 0 0 0 0 0 0 1.3159 1.5006 0.5501 N 0 0 0 0 0 0 2.0322 0.3601 0.5603 N 0 0 0 0 0 0 1.7341 2.3924 0.7823 H 0 0 0 0 0 0 -1.3765 -0.7106 -0.3921 C 0 0 0 0 0 0 -2.5081 -0.1367 -0.9220 C 0 0 0 0 0 0 -3.7794 -1.2926 -1.2161 S 0 0 0 0 0 0 -2.7251 -2.5506 -0.5986 C 0 0 0 0 0 0 -1.5337 -2.0883 -0.2171 N 0 0 0 0 0 0 -3.1098 -3.9855 -0.5106 C 0 0 0 0 0 0 3.0443 -7.2636 4.9671 H 0 0 0 0 0 0 4.1103 -6.6764 6.2395 H 0 0 0 0 0 0 2.6156 -5.8181 5.8808 H 0 0 0 0 0 0 5.0410 -6.0591 4.0164 H 0 0 0 0 0 0 4.6153 -4.6273 4.9220 H 0 0 0 0 0 0 2.4494 -4.4684 3.6622 H 0 0 0 0 0 0 2.8640 -5.9038 2.7619 H 0 0 0 0 0 0 4.9019 -4.6978 1.8357 H 0 0 0 0 0 0 4.4453 -3.2809 2.7317 H 0 0 0 0 0 0 2.7485 -1.7900 1.9719 H 0 0 0 0 0 0 1.8701 -4.7633 -1.8998 H 0 0 0 0 0 0 3.9329 -6.0337 0.6917 H 0 0 0 0 0 0 -0.1768 -2.1617 -1.6803 H 0 0 0 0 0 0 -0.7154 2.1007 0.1494 H 0 0 0 0 0 0 -2.6740 0.9009 -1.1663 H 0 0 0 0 0 0 -3.3327 -4.2471 0.5236 H 0 0 0 0 0 0 -3.9905 -4.1802 -1.1221 H 0 0 0 0 0 0 -2.2920 -4.6143 -0.8638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 17 2 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 38 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02334233 > 21.4149 > 9.45915e-05 > 1 > ZINC02334233-360 $$$$ ZINC02335666 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -7.7743 -7.0780 -3.7262 C 0 0 0 0 0 0 -7.4307 -5.6984 -4.2987 C 0 0 0 0 0 0 -6.3343 -4.9857 -3.4920 C 0 0 0 0 0 0 -5.9836 -3.5990 -4.0637 C 0 0 0 0 0 0 -4.9136 -2.8595 -3.2558 C 0 0 0 0 0 0 -4.2577 -3.4331 -2.3866 O 0 0 0 0 0 0 -4.7292 -1.5650 -3.5420 N 0 0 0 0 0 0 -3.7871 -0.8210 -2.8428 N 0 0 0 0 0 0 -3.3369 0.4153 -3.2893 C 0 0 0 0 0 0 -2.3513 1.1872 -2.7649 C 0 0 0 0 0 0 -2.0406 2.4778 -3.3895 C 0 0 0 0 0 0 -2.6133 2.9269 -4.3820 O 0 0 0 0 0 0 -1.0673 3.1980 -2.8265 N 0 0 0 0 0 0 -0.3405 2.8721 -1.7524 C 0 0 0 0 0 0 0.5148 3.6629 -1.3593 O 0 0 0 0 0 0 -0.5897 1.6732 -1.1585 N 0 0 0 0 0 0 -1.5546 0.8035 -1.5808 C 0 0 0 0 0 0 -1.7402 -0.2680 -0.9904 O 0 0 0 0 0 0 0.1408 1.3625 0.0921 C 0 0 0 0 0 0 -0.5808 1.8589 1.3378 C 0 0 0 0 0 0 -0.3524 3.1667 1.8166 C 0 0 0 0 0 0 -1.0317 3.6306 2.9602 C 0 0 0 0 0 0 -1.9418 2.7910 3.6292 C 0 0 0 0 0 0 -2.1727 1.4864 3.1549 C 0 0 0 0 0 0 -1.4942 1.0204 2.0117 C 0 0 0 0 0 0 -2.5956 3.2389 4.7264 F 0 0 0 0 0 0 -6.9030 -7.7338 -3.7261 H 0 0 0 0 0 0 -8.1350 -7.0015 -2.6999 H 0 0 0 0 0 0 -8.5532 -7.5621 -4.3160 H 0 0 0 0 0 0 -8.3319 -5.0842 -4.3182 H 0 0 0 0 0 0 -7.1104 -5.8103 -5.3354 H 0 0 0 0 0 0 -5.4372 -5.6072 -3.4704 H 0 0 0 0 0 0 -6.6546 -4.8804 -2.4539 H 0 0 0 0 0 0 -6.8815 -2.9813 -4.0982 H 0 0 0 0 0 0 -5.6263 -3.7017 -5.0886 H 0 0 0 0 0 0 -5.2677 -1.0756 -4.2412 H 0 0 0 0 0 0 -3.3201 -1.3131 -2.0771 H 0 0 0 0 0 0 -3.8810 0.7661 -4.1562 H 0 0 0 0 0 0 -0.8610 4.0875 -3.2522 H 0 0 0 0 0 0 0.3211 0.2903 0.1914 H 0 0 0 0 0 0 1.1488 1.7823 0.0813 H 0 0 0 0 0 0 0.3441 3.8197 1.3094 H 0 0 0 0 0 0 -0.8574 4.6308 3.3280 H 0 0 0 0 0 0 -2.8719 0.8452 3.6709 H 0 0 0 0 0 0 -1.6803 0.0172 1.6539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 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 39 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 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC02335666 > -16.8115 > 7.85158e-05 > 1 > ZINC02335666-361 $$$$ ZINC02340544 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.5739 1.1064 0.2437 C 0 0 0 0 0 0 1.2109 1.7892 0.2054 C 0 0 0 0 0 0 0.0754 1.0810 0.3247 C 0 0 0 0 0 0 -1.1990 1.7529 0.2857 C 0 0 0 0 0 0 -1.2590 3.0999 0.1690 C 0 0 0 0 0 0 -0.0211 3.9017 0.1653 C 0 0 0 0 0 0 -0.0480 5.1321 0.2529 O 0 0 0 0 0 0 1.1595 3.2068 0.0795 N 0 0 0 0 0 0 2.4048 3.9672 -0.1621 C 0 0 0 0 0 0 2.7288 4.0480 -1.6645 C 0 0 0 0 0 0 1.6932 4.7421 -2.3383 O 0 0 0 0 0 0 1.9195 4.8689 -3.7308 C 0 0 0 0 0 0 -2.5951 3.8329 0.0645 C 0 0 2 0 0 0 -2.6206 4.5689 0.8700 H 0 0 0 0 0 0 -3.7511 2.8823 0.3220 C 0 0 0 0 0 0 -3.5714 1.5497 0.4514 C 0 0 0 0 0 0 -2.3291 0.9724 0.3647 O 0 0 0 0 0 0 -4.5630 0.6140 0.6763 N 0 0 0 0 0 0 -5.0432 3.4799 0.4412 C 0 0 0 0 0 0 -6.1056 3.9256 0.5632 N 0 0 0 0 0 0 -2.7616 4.5602 -1.2664 C 0 0 0 0 0 0 -2.8251 3.8289 -2.4737 C 0 0 0 0 0 0 -2.9700 4.5006 -3.7032 C 0 0 0 0 0 0 -3.0502 5.9064 -3.7320 C 0 0 0 0 0 0 -2.9839 6.6405 -2.5332 C 0 0 0 0 0 0 -2.8408 5.9696 -1.3039 C 0 0 0 0 0 0 -3.0594 7.9916 -2.5639 F 0 0 0 0 0 0 2.4628 0.0215 0.2476 H 0 0 0 0 0 0 3.1845 1.3560 -0.6228 H 0 0 0 0 0 0 3.1157 1.3769 1.1507 H 0 0 0 0 0 0 0.1045 0.0064 0.4375 H 0 0 0 0 0 0 2.3454 4.9808 0.2373 H 0 0 0 0 0 0 3.2456 3.5380 0.3785 H 0 0 0 0 0 0 3.6749 4.5728 -1.8056 H 0 0 0 0 0 0 2.8443 3.0520 -2.0926 H 0 0 0 0 0 0 2.8348 5.4265 -3.9334 H 0 0 0 0 0 0 1.9894 3.8918 -4.2104 H 0 0 0 0 0 0 1.0891 5.4083 -4.1868 H 0 0 0 0 0 0 -5.5435 0.8521 0.7602 H 0 0 0 0 0 0 -4.3450 -0.3700 0.7554 H 0 0 0 0 0 0 -2.7586 2.7498 -2.4611 H 0 0 0 0 0 0 -3.0179 3.9390 -4.6245 H 0 0 0 0 0 0 -3.1605 6.4277 -4.6711 H 0 0 0 0 0 0 -2.7783 6.5490 -0.3945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 39 1 0 0 0 18 40 1 0 0 0 19 20 3 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC02340544 > 13_S_5_15_21_14 > 50.443 > 5.21753e-05 > 1 > 13_S_5_15_21_14 > 13_S_5_15_21_14 > ZINC02340544-362 $$$$ ZINC02340546 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.9961 -0.9787 2.5917 C 0 0 0 0 0 0 -2.2057 -0.3219 1.9340 C 0 0 0 0 0 0 -3.4029 -0.9301 1.9219 C 0 0 0 0 0 0 -4.5406 -0.2688 1.3360 C 0 0 0 0 0 0 -4.4295 0.9933 0.8601 C 0 0 0 0 0 0 -3.1190 1.6721 0.8448 C 0 0 0 0 0 0 -2.9872 2.8091 0.3847 O 0 0 0 0 0 0 -2.0543 0.9710 1.3563 N 0 0 0 0 0 0 -0.7066 1.5733 1.2607 C 0 0 0 0 0 0 0.0433 1.1033 0.0007 C 0 0 0 0 0 0 -0.6413 1.5345 -1.1628 O 0 0 0 0 0 0 0.0156 1.1612 -2.3616 C 0 0 0 0 0 0 -5.6324 1.7282 0.2699 C 0 0 1 0 0 0 -5.3478 2.0574 -0.7311 H 0 0 0 0 0 0 -6.8048 0.7805 0.0898 C 0 0 0 0 0 0 -6.7987 -0.4727 0.5937 C 0 0 0 0 0 0 -5.7229 -0.9704 1.2857 O 0 0 0 0 0 0 -7.8229 -1.3949 0.4934 N 0 0 0 0 0 0 -7.9105 1.2837 -0.6619 C 0 0 0 0 0 0 -8.8170 1.6504 -1.2833 N 0 0 0 0 0 0 -6.0399 2.9481 1.0905 C 0 0 0 0 0 0 -5.9800 4.2398 0.5244 C 0 0 0 0 0 0 -6.3580 5.3647 1.2834 C 0 0 0 0 0 0 -6.7972 5.2040 2.6121 C 0 0 0 0 0 0 -6.8565 3.9191 3.1825 C 0 0 0 0 0 0 -6.4795 2.7946 2.4246 C 0 0 0 0 0 0 -7.2756 3.7635 4.4600 F 0 0 0 0 0 0 -0.6843 -0.4178 3.4734 H 0 0 0 0 0 0 -1.2390 -1.9881 2.9257 H 0 0 0 0 0 0 -0.1513 -1.0691 1.9113 H 0 0 0 0 0 0 -3.5308 -1.9057 2.3695 H 0 0 0 0 0 0 -0.1152 1.3554 2.1475 H 0 0 0 0 0 0 -0.7511 2.6637 1.2565 H 0 0 0 0 0 0 0.1429 0.0180 -0.0153 H 0 0 0 0 0 0 1.0522 1.5188 0.0061 H 0 0 0 0 0 0 1.0135 1.5980 -2.4184 H 0 0 0 0 0 0 0.1017 0.0769 -2.4442 H 0 0 0 0 0 0 -0.5562 1.5188 -3.2179 H 0 0 0 0 0 0 -8.7097 -1.1943 0.0481 H 0 0 0 0 0 0 -7.7490 -2.3054 0.9264 H 0 0 0 0 0 0 -5.6334 4.3762 -0.4907 H 0 0 0 0 0 0 -6.3070 6.3515 0.8470 H 0 0 0 0 0 0 -7.0867 6.0637 3.1977 H 0 0 0 0 0 0 -6.5299 1.8147 2.8765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 39 1 0 0 0 18 40 1 0 0 0 19 20 3 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC02340546 > 13_R_5_15_21_14 > 50.4044 > 8.39274e-05 > 1 > 13_R_5_15_21_14 > 13_R_5_15_21_14 > ZINC02340546-363 $$$$ ZINC02346333 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.7319 -0.6524 -3.3362 C 0 0 0 0 0 0 5.8050 -0.2464 -1.8530 C 0 0 0 0 0 0 4.5624 0.4119 -1.3932 N 0 0 0 0 0 0 4.4528 1.8302 -1.4514 C 0 0 0 0 0 0 3.3330 2.4386 -1.0273 C 0 0 0 0 0 0 2.2463 1.6577 -0.4928 C 0 0 0 0 0 0 2.3484 0.3108 -0.4057 C 0 0 0 0 0 0 3.5389 -0.3808 -0.9359 C 0 0 0 0 0 0 3.6100 -1.6118 -0.9835 O 0 0 0 0 0 0 1.2270 -0.5346 0.1961 C 0 0 2 0 0 0 0.9547 -1.2855 -0.5476 H 0 0 0 0 0 0 -0.0162 0.3069 0.4246 C 0 0 0 0 0 0 -0.0099 1.6503 0.2842 C 0 0 0 0 0 0 1.1200 2.3355 -0.0871 O 0 0 0 0 0 0 -1.0858 2.4940 0.4841 N 0 0 0 0 0 0 -1.2027 -0.4058 0.7784 C 0 0 0 0 0 0 -2.1915 -0.9471 1.0457 N 0 0 0 0 0 0 1.6512 -1.2459 1.4773 C 0 0 0 0 0 0 1.9792 -0.5001 2.6309 C 0 0 0 0 0 0 2.3707 -1.1551 3.8146 C 0 0 0 0 0 0 2.4388 -2.5636 3.8525 C 0 0 0 0 0 0 2.1177 -3.3085 2.7021 C 0 0 0 0 0 0 1.7242 -2.6542 1.5189 C 0 0 0 0 0 0 2.9289 -3.4273 5.3162 S 0 0 0 0 0 0 2.9666 -2.2448 6.6906 C 0 0 0 0 0 0 5.6178 2.6339 -2.0190 C 0 0 0 0 0 0 4.9361 -1.3788 -3.5061 H 0 0 0 0 0 0 5.5430 0.2028 -3.9845 H 0 0 0 0 0 0 6.6667 -1.1122 -3.6572 H 0 0 0 0 0 0 6.6806 0.3755 -1.6758 H 0 0 0 0 0 0 6.0086 -1.1357 -1.2529 H 0 0 0 0 0 0 3.2397 3.5146 -1.0737 H 0 0 0 0 0 0 -2.0023 2.1691 0.7663 H 0 0 0 0 0 0 -0.9970 3.4932 0.3592 H 0 0 0 0 0 0 1.9335 0.5795 2.6123 H 0 0 0 0 0 0 2.6190 -0.5627 4.6805 H 0 0 0 0 0 0 2.1754 -4.3868 2.7266 H 0 0 0 0 0 0 1.4908 -3.2413 0.6422 H 0 0 0 0 0 0 3.7345 -1.4886 6.5276 H 0 0 0 0 0 0 1.9997 -1.7531 6.7994 H 0 0 0 0 0 0 3.1934 -2.7646 7.6214 H 0 0 0 0 0 0 5.9925 2.2184 -2.9536 H 0 0 0 0 0 0 5.3117 3.6583 -2.2343 H 0 0 0 0 0 0 6.4361 2.6826 -1.2998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 3 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02346333 > 10_S_7_12_18_11 > 54.2351 > 6.73475e-05 > 1 > 10_S_7_12_18_11 > 10_S_7_12_18_11 > ZINC02346333-364 $$$$ ZINC02352470 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.6187 2.8957 -1.6162 C 0 0 0 0 0 0 4.4552 2.0064 -1.1929 C 0 0 0 0 0 0 3.3344 2.5348 -0.6746 C 0 0 0 0 0 0 2.2486 1.6753 -0.2774 C 0 0 0 0 0 0 2.3575 0.3320 -0.4015 C 0 0 0 0 0 0 3.5568 -0.2629 -1.0220 C 0 0 0 0 0 0 3.6479 -1.4762 -1.2317 O 0 0 0 0 0 0 4.5676 0.5975 -1.3684 N 0 0 0 0 0 0 5.7962 0.0140 -1.9529 C 0 0 0 0 0 0 5.6157 -0.3754 -3.4319 C 0 0 0 0 0 0 5.3804 0.7863 -4.2097 O 0 0 0 0 0 0 5.1950 0.4960 -5.5846 C 0 0 0 0 0 0 1.2342 -0.6019 0.0468 C 0 0 2 0 0 0 0.9683 -1.2181 -0.8138 H 0 0 0 0 0 0 -0.0122 0.1883 0.4036 C 0 0 0 0 0 0 -0.0113 1.5370 0.4772 C 0 0 0 0 0 0 1.1162 2.2766 0.2215 O 0 0 0 0 0 0 -1.0910 2.3345 0.8052 N 0 0 0 0 0 0 -1.1960 -0.5764 0.6375 C 0 0 0 0 0 0 -2.1797 -1.1631 0.8114 N 0 0 0 0 0 0 1.6492 -1.5180 1.1942 C 0 0 0 0 0 0 2.0124 -0.9713 2.4454 C 0 0 0 0 0 0 2.3956 -1.8175 3.5042 C 0 0 0 0 0 0 2.4194 -3.2122 3.3192 C 0 0 0 0 0 0 2.0595 -3.7617 2.0748 C 0 0 0 0 0 0 1.6750 -2.9179 1.0143 C 0 0 0 0 0 0 2.7900 -4.0237 4.3371 F 0 0 0 0 0 0 5.9395 2.6862 -2.6365 H 0 0 0 0 0 0 5.3336 3.9478 -1.5887 H 0 0 0 0 0 0 6.4669 2.7705 -0.9426 H 0 0 0 0 0 0 3.2397 3.6036 -0.5438 H 0 0 0 0 0 0 6.6690 0.6532 -1.8452 H 0 0 0 0 0 0 6.0709 -0.8794 -1.3889 H 0 0 0 0 0 0 6.5197 -0.8730 -3.7860 H 0 0 0 0 0 0 4.7959 -1.0846 -3.5549 H 0 0 0 0 0 0 6.0762 0.0137 -6.0097 H 0 0 0 0 0 0 4.3317 -0.1529 -5.7386 H 0 0 0 0 0 0 5.0210 1.4214 -6.1338 H 0 0 0 0 0 0 -2.0056 1.9667 1.0359 H 0 0 0 0 0 0 -1.0040 3.3411 0.8429 H 0 0 0 0 0 0 1.9993 0.0986 2.5983 H 0 0 0 0 0 0 2.6732 -1.4015 4.4612 H 0 0 0 0 0 0 2.0825 -4.8323 1.9364 H 0 0 0 0 0 0 1.4108 -3.3528 0.0609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 39 1 0 0 0 18 40 1 0 0 0 19 20 3 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02352470 > 13_S_5_15_21_14 > 47.4417 > 8.09258e-05 > 1 > 13_S_5_15_21_14 > 13_S_5_15_21_14 > ZINC02352470-365 $$$$ ZINC02352472 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.5954 -1.7819 4.8978 C 0 0 0 0 0 0 -1.9289 -1.4404 3.5689 C 0 0 0 0 0 0 -2.4946 -1.7860 2.4010 C 0 0 0 0 0 0 -1.8691 -1.4107 1.1590 C 0 0 0 0 0 0 -0.7507 -0.6484 1.1578 C 0 0 0 0 0 0 -0.1007 -0.2759 2.4295 C 0 0 0 0 0 0 0.9391 0.3877 2.4521 O 0 0 0 0 0 0 -0.7033 -0.7150 3.5830 N 0 0 0 0 0 0 -0.0252 -0.4549 4.8717 C 0 0 0 0 0 0 0.8606 -1.6384 5.3028 C 0 0 0 0 0 0 1.9025 -1.8348 4.3624 O 0 0 0 0 0 0 2.7775 -2.8910 4.7186 C 0 0 0 0 0 0 -0.0930 -0.2056 -0.1485 C 0 0 1 0 0 0 0.9512 -0.5209 -0.1061 H 0 0 0 0 0 0 -0.7089 -0.9309 -1.3317 C 0 0 0 0 0 0 -1.8220 -1.6865 -1.2101 C 0 0 0 0 0 0 -2.4537 -1.8571 -0.0036 O 0 0 0 0 0 0 -2.4594 -2.3661 -2.2305 N 0 0 0 0 0 0 -0.0324 -0.7841 -2.5813 C 0 0 0 0 0 0 0.4986 -0.7060 -3.6080 N 0 0 0 0 0 0 -0.1417 1.3062 -0.3496 C 0 0 0 0 0 0 -1.3820 1.9648 -0.5053 C 0 0 0 0 0 0 -1.4250 3.3604 -0.6912 C 0 0 0 0 0 0 -0.2314 4.1053 -0.7204 C 0 0 0 0 0 0 1.0063 3.4545 -0.5635 C 0 0 0 0 0 0 1.0523 2.0588 -0.3787 C 0 0 0 0 0 0 -0.2751 5.4465 -0.8971 F 0 0 0 0 0 0 -2.9212 -0.8762 5.4104 H 0 0 0 0 0 0 -3.4835 -2.3947 4.7380 H 0 0 0 0 0 0 -1.9400 -2.3473 5.5579 H 0 0 0 0 0 0 -3.4310 -2.3256 2.3800 H 0 0 0 0 0 0 0.5891 0.4461 4.8299 H 0 0 0 0 0 0 -0.7445 -0.2252 5.6550 H 0 0 0 0 0 0 1.2888 -1.4289 6.2842 H 0 0 0 0 0 0 0.2758 -2.5534 5.3960 H 0 0 0 0 0 0 2.2449 -3.8406 4.7846 H 0 0 0 0 0 0 3.5538 -2.9934 3.9602 H 0 0 0 0 0 0 3.2657 -2.6950 5.6741 H 0 0 0 0 0 0 -3.2963 -2.9056 -2.0561 H 0 0 0 0 0 0 -2.1440 -2.3482 -3.1925 H 0 0 0 0 0 0 -2.3050 1.4032 -0.4819 H 0 0 0 0 0 0 -2.3719 3.8653 -0.8109 H 0 0 0 0 0 0 1.9196 4.0302 -0.5813 H 0 0 0 0 0 0 2.0087 1.5730 -0.2468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 39 1 0 0 0 18 40 1 0 0 0 19 20 3 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02352472 > 13_R_5_15_21_14 > 49.4657 > 8.03555e-05 > 1 > 13_R_5_15_21_14 > 13_R_5_15_21_14 > ZINC02352472-366 $$$$ ZINC02354327 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.1748 -4.3682 -4.8699 C 0 0 0 0 0 0 -0.5931 -3.8198 -3.5713 C 0 0 0 0 0 0 -1.2040 -4.0275 -2.3933 C 0 0 0 0 0 0 -0.6270 -3.5037 -1.1811 C 0 0 0 0 0 0 0.5547 -2.8445 -1.2135 C 0 0 0 0 0 0 1.2967 -2.7132 -2.4825 C 0 0 0 0 0 0 2.4483 -2.2731 -2.5168 O 0 0 0 0 0 0 0.6422 -3.1137 -3.6206 N 0 0 0 0 0 0 1.2396 -2.7733 -4.9299 C 0 0 0 0 0 0 0.6732 -1.4503 -5.4759 C 0 0 0 0 0 0 0.9767 -0.3945 -4.5803 O 0 0 0 0 0 0 0.4994 0.8648 -5.0190 C 0 0 0 0 0 0 1.1697 -2.2430 0.0517 C 0 0 2 0 0 0 2.1163 -2.7657 0.1790 H 0 0 0 0 0 0 0.3393 -2.5893 1.2755 C 0 0 0 0 0 0 -0.8217 -3.2743 1.1879 C 0 0 0 0 0 0 -1.3297 -3.6966 -0.0148 O 0 0 0 0 0 0 -1.6366 -3.6286 2.2462 N 0 0 0 0 0 0 0.8589 -2.1651 2.5375 C 0 0 0 0 0 0 1.2354 -1.8475 3.5863 N 0 0 0 0 0 0 1.4179 -0.7339 -0.0430 C 0 0 0 0 0 0 0.3645 0.1069 -0.4715 C 0 0 0 0 0 0 0.5538 1.4973 -0.5804 C 0 0 0 0 0 0 1.7996 2.0634 -0.2555 C 0 0 0 0 0 0 2.8517 1.2368 0.1809 C 0 0 0 0 0 0 2.6697 -0.1556 0.2909 C 0 0 0 0 0 0 3.9953 -1.1111 0.8545 Cl 0 0 0 0 0 0 -2.1504 -4.8234 -4.6947 H 0 0 0 0 0 0 -1.3210 -3.5893 -5.6167 H 0 0 0 0 0 0 -0.5299 -5.1434 -5.2853 H 0 0 0 0 0 0 -2.1329 -4.5781 -2.3429 H 0 0 0 0 0 0 2.3259 -2.6898 -4.8712 H 0 0 0 0 0 0 1.0926 -3.5704 -5.6555 H 0 0 0 0 0 0 1.1117 -1.2419 -6.4529 H 0 0 0 0 0 0 -0.4063 -1.5162 -5.6136 H 0 0 0 0 0 0 0.7629 1.6287 -4.2872 H 0 0 0 0 0 0 0.9451 1.1456 -5.9741 H 0 0 0 0 0 0 -0.5861 0.8610 -5.1249 H 0 0 0 0 0 0 -1.4262 -3.3993 3.2097 H 0 0 0 0 0 0 -2.4941 -4.1426 2.0970 H 0 0 0 0 0 0 -0.5975 -0.3145 -0.7254 H 0 0 0 0 0 0 -0.2567 2.1289 -0.9147 H 0 0 0 0 0 0 1.9497 3.1299 -0.3382 H 0 0 0 0 0 0 3.8075 1.6705 0.4353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 39 1 0 0 0 18 40 1 0 0 0 19 20 3 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC02354327 > 13_S_21_5_15_14 > 51.9888 > 8.67725e-05 > 1 > 13_S_21_5_15_14 > 13_S_21_5_15_14 > ZINC02354327-367 $$$$ ZINC02354328 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.4726 0.8917 -0.1375 C 0 0 0 0 0 0 1.1457 1.6440 -0.1333 C 0 0 0 0 0 0 -0.0215 0.9905 -0.2491 C 0 0 0 0 0 0 -1.2631 1.7190 -0.2007 C 0 0 0 0 0 0 -1.2682 3.0524 0.0330 C 0 0 0 0 0 0 0.0047 3.7905 0.1594 C 0 0 0 0 0 0 0.0284 5.0056 0.3673 O 0 0 0 0 0 0 1.1597 3.0584 0.0302 N 0 0 0 0 0 0 2.4516 3.7793 0.0273 C 0 0 0 0 0 0 2.9202 4.1074 -1.4022 C 0 0 0 0 0 0 1.9942 4.9784 -2.0280 O 0 0 0 0 0 0 2.3818 5.3512 -3.3389 C 0 0 0 0 0 0 -2.5763 3.8437 0.1055 C 0 0 1 0 0 0 -2.5025 4.5891 -0.6849 H 0 0 0 0 0 0 -3.7602 2.9664 -0.2624 C 0 0 0 0 0 0 -3.6317 1.6406 -0.4858 C 0 0 0 0 0 0 -2.4201 1.0027 -0.3994 O 0 0 0 0 0 0 -4.6529 0.7697 -0.8145 N 0 0 0 0 0 0 -5.0253 3.6218 -0.3745 C 0 0 0 0 0 0 -6.0735 4.1036 -0.4814 N 0 0 0 0 0 0 -2.8044 4.5291 1.4562 C 0 0 0 0 0 0 -2.7093 3.7584 2.6381 C 0 0 0 0 0 0 -2.9114 4.3496 3.8994 C 0 0 0 0 0 0 -3.2153 5.7198 3.9916 C 0 0 0 0 0 0 -3.3206 6.4939 2.8209 C 0 0 0 0 0 0 -3.1202 5.9088 1.5554 C 0 0 0 0 0 0 -3.2904 6.9099 0.1567 Cl 0 0 0 0 0 0 2.3151 -0.1680 -0.3415 H 0 0 0 0 0 0 3.1554 1.2591 -0.9016 H 0 0 0 0 0 0 2.9586 0.9602 0.8364 H 0 0 0 0 0 0 -0.0430 -0.0845 -0.3607 H 0 0 0 0 0 0 2.3985 4.7067 0.5998 H 0 0 0 0 0 0 3.2200 3.2127 0.5490 H 0 0 0 0 0 0 3.9004 4.5848 -1.3597 H 0 0 0 0 0 0 3.0293 3.2012 -1.9979 H 0 0 0 0 0 0 3.3363 5.8790 -3.3341 H 0 0 0 0 0 0 2.4656 4.4796 -3.9894 H 0 0 0 0 0 0 1.6321 6.0178 -3.7654 H 0 0 0 0 0 0 -5.6168 1.0603 -0.9231 H 0 0 0 0 0 0 -4.4733 -0.2129 -0.9692 H 0 0 0 0 0 0 -2.4792 2.7041 2.5813 H 0 0 0 0 0 0 -2.8336 3.7518 4.7963 H 0 0 0 0 0 0 -3.3712 6.1778 4.9575 H 0 0 0 0 0 0 -3.5599 7.5449 2.8896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 39 1 0 0 0 18 40 1 0 0 0 19 20 3 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC02354328 > 13_R_21_5_15_14 > 52.4318 > 8.97829e-05 > 1 > 13_R_21_5_15_14 > 13_R_21_5_15_14 > ZINC02354328-368 $$$$ ZINC02362449 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.1603 -4.6465 -0.9794 C 0 0 0 0 0 0 -1.8512 -3.8088 0.0222 C 0 0 0 0 0 0 -0.7443 -2.7781 -0.0329 C 0 0 0 0 0 0 -1.3976 -1.0895 0.0114 S 0 0 0 0 0 0 0.0057 -0.0293 -0.0685 C 0 0 0 0 0 0 1.2673 -0.5413 -0.1330 N 0 0 0 0 0 0 1.9179 0.6107 -0.1794 C 0 0 0 0 0 0 1.1400 1.6945 -0.1259 N 0 0 0 0 0 0 -0.1539 1.2873 -0.0782 N 0 0 0 0 0 0 1.5350 3.0921 -0.2143 C 0 0 2 0 0 0 1.1779 3.4207 -1.1915 H 0 0 0 0 0 0 3.0865 3.2669 -0.1219 C 0 0 2 0 0 0 3.3155 3.5869 0.8949 H 0 0 0 0 0 0 3.6237 4.3919 -1.0342 C 0 0 0 0 0 0 2.8801 5.1846 -1.6093 O 0 0 0 0 0 0 5.1451 4.5142 -1.1996 C 0 0 0 0 0 0 5.9707 3.4244 -0.4750 C 0 0 0 0 0 0 5.2688 2.0824 -0.4371 C 0 0 0 0 0 0 3.9346 1.9934 -0.3115 C 0 0 0 0 0 0 3.2874 0.7652 -0.2857 N 0 0 0 0 0 0 0.8377 3.9298 0.8593 C 0 0 0 0 0 0 0.8364 3.5228 2.2133 C 0 0 0 0 0 0 0.2029 4.3108 3.1939 C 0 0 0 0 0 0 -0.4265 5.5170 2.8287 C 0 0 0 0 0 0 -0.4200 5.9327 1.4848 C 0 0 0 0 0 0 0.2097 5.1428 0.5037 C 0 0 0 0 0 0 -1.0412 6.2888 3.7694 O 0 0 0 0 0 0 -2.9669 -5.3583 -0.8795 H 0 0 0 0 0 0 -1.6163 -4.6330 -1.9127 H 0 0 0 0 0 0 -2.4209 -3.8456 0.9401 H 0 0 0 0 0 0 -0.1556 -2.9023 -0.9426 H 0 0 0 0 0 0 -0.0697 -2.9255 0.8109 H 0 0 0 0 0 0 5.4612 5.5071 -0.8797 H 0 0 0 0 0 0 5.3444 4.4584 -2.2698 H 0 0 0 0 0 0 6.1942 3.7295 0.5479 H 0 0 0 0 0 0 6.9284 3.3044 -0.9822 H 0 0 0 0 0 0 5.8899 1.2003 -0.5156 H 0 0 0 0 0 0 3.8173 -0.0905 -0.3632 H 0 0 0 0 0 0 1.3149 2.5994 2.5043 H 0 0 0 0 0 0 0.2063 3.9793 4.2214 H 0 0 0 0 0 0 -0.8992 6.8595 1.2045 H 0 0 0 0 0 0 0.2135 5.4773 -0.5241 H 0 0 0 0 0 0 -1.0370 5.9075 4.6329 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02362449 > 10_R_8_21_12_11 > 12_S_14_19_10_13 > 6.89082 > 5.93553e-05 > 1 > 10_R_8_21_12_11 > 12_S_14_19_10_13 > 10_R_8_21_12_11 > 12_S_14_19_10_13 > ZINC02362449-369 $$$$ ZINC02362451 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -9.1962 -0.5026 -1.1938 C 0 0 0 0 0 0 -8.4889 0.6289 -1.3357 C 0 0 0 0 0 0 -7.0789 0.8286 -0.8235 C 0 0 0 0 0 0 -5.8953 1.0309 -2.1793 S 0 0 0 0 0 0 -4.3227 1.2429 -1.4168 C 0 0 0 0 0 0 -4.1958 1.2341 -0.0596 N 0 0 0 0 0 0 -2.8877 1.4310 -0.0082 C 0 0 0 0 0 0 -2.2898 1.5269 -1.1982 N 0 0 0 0 0 0 -3.2414 1.4314 -2.1612 N 0 0 0 0 0 0 -0.8893 1.8000 -1.4831 C 0 0 1 0 0 0 -0.8800 2.8145 -1.8846 H 0 0 0 0 0 0 -0.0060 1.7234 -0.1946 C 0 0 1 0 0 0 0.4990 0.7572 -0.2063 H 0 0 0 0 0 0 1.1253 2.7750 -0.1734 C 0 0 0 0 0 0 1.4098 3.4560 -1.1571 O 0 0 0 0 0 0 1.9192 2.9462 1.1295 C 0 0 0 0 0 0 1.4279 2.0783 2.3126 C 0 0 0 0 0 0 -0.0720 1.8655 2.3035 C 0 0 0 0 0 0 -0.7539 1.7365 1.1536 C 0 0 0 0 0 0 -2.1298 1.5506 1.1416 N 0 0 0 0 0 0 -0.3512 0.8528 -2.5572 C 0 0 0 0 0 0 -0.5532 -0.5435 -2.4640 C 0 0 0 0 0 0 -0.0403 -1.4055 -3.4527 C 0 0 0 0 0 0 0.6870 -0.8782 -4.5377 C 0 0 0 0 0 0 0.9003 0.5092 -4.6310 C 0 0 0 0 0 0 0.3838 1.3715 -3.6449 C 0 0 0 0 0 0 1.1897 -1.7030 -5.4996 O 0 0 0 0 0 0 -8.7852 -1.3635 -0.6868 H 0 0 0 0 0 0 -10.1991 -0.5837 -1.5870 H 0 0 0 0 0 0 -8.9293 1.4688 -1.8543 H 0 0 0 0 0 0 -6.7724 -0.0228 -0.2146 H 0 0 0 0 0 0 -7.0475 1.7110 -0.1838 H 0 0 0 0 0 0 2.9748 2.7593 0.9325 H 0 0 0 0 0 0 1.8394 3.9983 1.4033 H 0 0 0 0 0 0 1.9179 1.1039 2.3026 H 0 0 0 0 0 0 1.7075 2.5597 3.2501 H 0 0 0 0 0 0 -0.5683 1.8220 3.2636 H 0 0 0 0 0 0 -2.6451 1.5101 2.0087 H 0 0 0 0 0 0 -1.1104 -0.9586 -1.6372 H 0 0 0 0 0 0 -0.2116 -2.4682 -3.3678 H 0 0 0 0 0 0 1.4612 0.9141 -5.4608 H 0 0 0 0 0 0 0.5609 2.4349 -3.7248 H 0 0 0 0 0 0 0.9551 -2.6095 -5.3806 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02362451 > 10_S_8_21_12_11 > 12_R_14_19_10_13 > 6.88272 > 5.12204e-05 > 1 > 10_S_8_21_12_11 > 12_R_14_19_10_13 > 10_S_8_21_12_11 > 12_R_14_19_10_13 > ZINC02362451-370 $$$$ ZINC02364815 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.0527 3.2182 3.3390 C 0 0 0 0 0 0 0.6801 1.7744 3.3026 C 0 0 0 0 0 0 -0.0939 1.0619 2.4276 C 0 0 0 0 0 0 -0.0680 -0.2682 2.9453 C 0 0 0 0 0 0 0.6645 -0.3693 4.0413 N 0 0 0 0 0 0 1.1133 0.8802 4.2534 N 0 0 0 0 0 0 1.7027 1.1025 5.0446 H 0 0 0 0 0 0 -0.7479 -1.4909 2.4064 C 0 0 0 0 0 0 -0.8156 1.5546 1.2000 C 0 0 0 0 0 0 0.0910 1.4997 -0.0428 C 0 0 0 0 0 0 -0.6117 1.9565 -1.3223 C 0 0 0 0 0 0 -1.5816 2.7142 -1.2816 O 0 0 0 0 0 0 -0.1220 1.4996 -2.4799 N 0 0 0 0 0 0 -0.7109 1.8722 -3.6818 N 0 0 0 0 0 0 -0.3572 1.3291 -4.9072 C 0 0 0 0 0 0 0.5938 0.3880 -5.0610 C 0 0 0 0 0 0 -1.1520 1.8250 -6.0471 C 0 0 0 0 0 0 -1.4817 3.1965 -6.1496 C 0 0 0 0 0 0 -2.2302 3.6750 -7.2432 C 0 0 0 0 0 0 -2.6537 2.7874 -8.2488 C 0 0 0 0 0 0 -2.3266 1.4223 -8.1617 C 0 0 0 0 0 0 -1.5771 0.9448 -7.0683 C 0 0 0 0 0 0 -3.7257 3.4722 -9.8164 Br 0 0 0 0 0 0 0.4184 3.7615 4.0395 H 0 0 0 0 0 0 2.0906 3.3487 3.6455 H 0 0 0 0 0 0 0.9359 3.6760 2.3568 H 0 0 0 0 0 0 -0.6843 -1.5276 1.3196 H 0 0 0 0 0 0 -0.2950 -2.4032 2.7955 H 0 0 0 0 0 0 -1.8020 -1.4992 2.6817 H 0 0 0 0 0 0 -1.1693 2.5758 1.3494 H 0 0 0 0 0 0 -1.7146 0.9637 1.0195 H 0 0 0 0 0 0 0.4535 0.4806 -0.1812 H 0 0 0 0 0 0 0.9673 2.1301 0.1089 H 0 0 0 0 0 0 0.6750 0.8856 -2.5467 H 0 0 0 0 0 0 -1.5220 2.4775 -3.5903 H 0 0 0 0 0 0 0.8248 -0.0138 -6.0371 H 0 0 0 0 0 0 1.1651 -0.0022 -4.2336 H 0 0 0 0 0 0 -1.1505 3.8945 -5.3943 H 0 0 0 0 0 0 -2.4775 4.7238 -7.3156 H 0 0 0 0 0 0 -2.6531 0.7430 -8.9351 H 0 0 0 0 0 0 -1.3409 -0.1076 -7.0118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02364815 > -20.0413 > 8.42973e-05 > 1 > ZINC02364815-371 $$$$ ZINC02437177 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.3964 2.3609 0.4078 C 0 0 0 0 0 0 2.2103 1.4380 0.2000 C 0 0 0 0 0 0 2.3640 0.0473 0.0068 C 0 0 0 0 0 0 1.1534 -0.6798 -0.1426 C 0 0 0 0 0 0 -0.0465 -0.0597 -0.0756 N 0 0 0 0 0 0 -0.0359 1.2434 0.0958 C 0 0 0 0 0 0 1.0055 2.0315 0.2279 N 0 0 0 0 0 0 -1.2466 1.8432 0.1535 N 0 0 0 0 0 0 1.0764 -2.1495 -0.3596 C 0 0 0 0 0 0 1.9081 -2.7660 -1.3224 C 0 0 0 0 0 0 1.8990 -4.1590 -1.5281 C 0 0 0 0 0 0 1.0357 -4.9850 -0.7717 C 0 0 0 0 0 0 0.1839 -4.3801 0.1714 C 0 0 0 0 0 0 0.1895 -2.9854 0.3725 C 0 0 0 0 0 0 -0.6914 -2.4628 1.2780 O 0 0 0 0 0 0 0.9624 -6.3550 -0.8992 O 0 0 0 0 0 0 1.8249 -6.9888 -1.8324 C 0 0 0 0 0 0 3.6943 -0.5904 0.0084 C 0 0 0 0 0 0 4.0726 -1.4470 1.0604 C 0 0 0 0 0 0 5.3330 -2.0690 1.0602 C 0 0 0 0 0 0 6.2478 -1.8446 0.0029 C 0 0 0 0 0 0 5.8823 -0.9844 -1.0573 C 0 0 0 0 0 0 4.6075 -0.3647 -1.0434 C 0 0 0 0 0 0 6.8093 -0.8010 -2.0630 O 0 0 0 0 0 0 6.4796 0.0587 -3.1429 C 0 0 0 0 0 0 7.4981 -2.4241 -0.0613 O 0 0 0 0 0 0 7.8920 -3.3013 0.9828 C 0 0 0 0 0 0 3.9448 2.4884 -0.5248 H 0 0 0 0 0 0 3.0752 3.3452 0.7500 H 0 0 0 0 0 0 4.0745 1.9515 1.1565 H 0 0 0 0 0 0 -2.0264 1.3230 -0.2110 H 0 0 0 0 0 0 -1.2489 2.8441 0.0523 H 0 0 0 0 0 0 2.5769 -2.1578 -1.9120 H 0 0 0 0 0 0 2.5676 -4.5674 -2.2705 H 0 0 0 0 0 0 -0.4924 -4.9969 0.7450 H 0 0 0 0 0 0 -0.8080 -1.5305 1.1056 H 0 0 0 0 0 0 1.6552 -8.0651 -1.8053 H 0 0 0 0 0 0 1.6284 -6.6499 -2.8504 H 0 0 0 0 0 0 2.8737 -6.8144 -1.5885 H 0 0 0 0 0 0 3.3912 -1.6386 1.8776 H 0 0 0 0 0 0 5.5729 -2.7190 1.8869 H 0 0 0 0 0 0 4.3030 0.2883 -1.8461 H 0 0 0 0 0 0 5.6100 -0.3056 -3.6915 H 0 0 0 0 0 0 6.2928 1.0771 -2.7996 H 0 0 0 0 0 0 7.3165 0.0951 -3.8402 H 0 0 0 0 0 0 7.9199 -2.7886 1.9452 H 0 0 0 0 0 0 7.2287 -4.1646 1.0500 H 0 0 0 0 0 0 8.8960 -3.6730 0.7789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 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 31 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02437177 > -77.4838 > 9.85861e-05 > 1 > ZINC02437177-372 $$$$ ZINC02444207 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 12.2163 -1.7716 -3.3880 C 0 0 0 0 0 0 11.5207 -3.1425 -3.5040 C 0 0 0 0 0 0 10.0016 -2.9932 -3.7914 C 0 0 0 0 0 0 9.1916 -2.8332 -2.5368 C 0 0 0 0 0 0 9.7627 -3.0322 -1.3041 C 0 0 0 0 0 0 8.6823 -2.8114 0.0402 S 0 0 0 0 0 0 7.3601 -2.4405 -1.0518 C 0 0 0 0 0 0 7.7812 -2.4960 -2.4148 C 0 0 0 0 0 0 6.7473 -2.2151 -3.3407 C 0 0 0 0 0 0 5.5041 -1.9186 -2.9083 N 0 0 0 0 0 0 5.2699 -1.9023 -1.6054 C 0 0 0 0 0 0 6.1084 -2.1449 -0.6058 N 0 0 0 0 0 0 3.9810 -1.5905 -1.2705 N 0 0 0 0 0 0 3.4045 -1.5434 0.0597 C 0 0 0 0 0 0 1.9501 -1.1203 0.0413 C 0 0 0 0 0 0 0.9496 -1.9911 0.5197 C 0 0 0 0 0 0 -0.4024 -1.5954 0.4953 C 0 0 0 0 0 0 -0.7574 -0.3287 -0.0081 C 0 0 0 0 0 0 0.2398 0.5426 -0.4879 C 0 0 0 0 0 0 1.5915 0.1469 -0.4637 C 0 0 0 0 0 0 6.9448 -2.2290 -4.6717 N 0 0 0 0 0 0 5.9905 -1.9054 -5.6570 N 0 0 0 0 0 0 11.1997 -3.3839 -1.0904 C 0 0 0 0 0 0 11.7174 -3.9152 -2.3142 O 0 0 0 0 0 0 12.1954 -3.9642 -4.6124 C 0 0 0 0 0 0 13.2622 -1.8840 -3.1014 H 0 0 0 0 0 0 12.1913 -1.2364 -4.3376 H 0 0 0 0 0 0 11.7354 -1.1300 -2.6497 H 0 0 0 0 0 0 9.6474 -3.8860 -4.3090 H 0 0 0 0 0 0 9.8352 -2.1626 -4.4783 H 0 0 0 0 0 0 3.3584 -1.4427 -2.0485 H 0 0 0 0 0 0 3.9717 -0.8413 0.6726 H 0 0 0 0 0 0 3.5069 -2.5236 0.5272 H 0 0 0 0 0 0 1.2151 -2.9654 0.9039 H 0 0 0 0 0 0 -1.1672 -2.2645 0.8621 H 0 0 0 0 0 0 -1.7943 -0.0257 -0.0266 H 0 0 0 0 0 0 -0.0314 1.5143 -0.8744 H 0 0 0 0 0 0 2.3562 0.8161 -0.8317 H 0 0 0 0 0 0 7.8822 -2.4489 -4.9759 H 0 0 0 0 0 0 5.4919 -2.7520 -5.9273 H 0 0 0 0 0 0 5.3028 -1.2850 -5.2273 H 0 0 0 0 0 0 11.7694 -2.5116 -0.7697 H 0 0 0 0 0 0 11.2981 -4.1371 -0.3084 H 0 0 0 0 0 0 11.7616 -4.9621 -4.6850 H 0 0 0 0 0 0 12.0917 -3.4842 -5.5858 H 0 0 0 0 0 0 13.2606 -4.0893 -4.4154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02444207 > -57.229 > 0.000107043 > 1 > ZINC02444207-373 $$$$ ZINC02448311 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -11.4779 -0.7699 0.9219 C 0 0 0 0 0 0 -10.9810 0.4376 0.1057 C 0 0 0 0 0 0 -11.4750 1.7263 0.7922 C 0 0 0 0 0 0 -11.5622 0.3921 -1.3196 C 0 0 0 0 0 0 -9.4639 0.4205 0.0399 C 0 0 0 0 0 0 -8.5370 1.3976 0.5178 C 0 0 0 0 0 0 -7.3226 0.8701 0.1915 C 0 0 0 0 0 0 -7.5306 -0.3404 -0.4244 N 0 0 0 0 0 0 -8.8454 -0.6189 -0.5226 N 0 0 0 0 0 0 -6.8237 -0.9878 -0.7402 H 0 0 0 0 0 0 -6.0158 1.5075 0.4708 C 0 0 0 0 0 0 -5.9162 2.4526 1.2547 O 0 0 0 0 0 0 -4.9573 1.0384 -0.2024 N 0 0 0 0 0 0 -3.6969 1.5981 -0.0129 N 0 0 0 0 0 0 -2.5262 1.0065 -0.4612 C 0 0 0 0 0 0 -2.4870 -0.1581 -1.1361 C 0 0 0 0 0 0 -1.2954 1.7291 -0.0891 C 0 0 0 0 0 0 -0.1465 1.0263 0.3405 C 0 0 0 0 0 0 1.0320 1.7178 0.6846 C 0 0 0 0 0 0 1.0751 3.1219 0.5958 C 0 0 0 0 0 0 -0.0593 3.8311 0.1611 C 0 0 0 0 0 0 -1.2363 3.1388 -0.1801 C 0 0 0 0 0 0 0.0020 5.8442 0.0227 Br 0 0 0 0 0 0 -11.0664 -0.7580 1.9316 H 0 0 0 0 0 0 -12.5647 -0.7796 1.0039 H 0 0 0 0 0 0 -11.1755 -1.7104 0.4598 H 0 0 0 0 0 0 -11.1520 2.6151 0.2490 H 0 0 0 0 0 0 -12.5634 1.7557 0.8481 H 0 0 0 0 0 0 -11.0940 1.8049 1.8111 H 0 0 0 0 0 0 -11.2620 -0.5185 -1.8396 H 0 0 0 0 0 0 -12.6517 0.4198 -1.3102 H 0 0 0 0 0 0 -11.2113 1.2357 -1.9146 H 0 0 0 0 0 0 -8.7240 2.3363 1.0181 H 0 0 0 0 0 0 -5.0230 0.3302 -0.9136 H 0 0 0 0 0 0 -3.6698 2.3841 0.6318 H 0 0 0 0 0 0 -3.3746 -0.7133 -1.3939 H 0 0 0 0 0 0 -1.5452 -0.5837 -1.4525 H 0 0 0 0 0 0 -0.1675 -0.0511 0.4209 H 0 0 0 0 0 0 1.9022 1.1710 1.0177 H 0 0 0 0 0 0 1.9757 3.6580 0.8573 H 0 0 0 0 0 0 -2.0904 3.7021 -0.5261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 33 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 M END > ZINC02448311 > -4.98913 > 0.000140739 > 1 > ZINC02448311-374 $$$$ ZINC02454017 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -6.4009 -0.9522 0.6661 C 0 0 0 0 0 0 -6.0435 0.1981 -0.2933 C 0 0 0 0 0 0 -6.5979 1.5115 0.2929 C 0 0 0 0 0 0 -6.6952 -0.0343 -1.6690 C 0 0 0 0 0 0 -4.5353 0.2829 -0.4501 C 0 0 0 0 0 0 -3.6639 1.3717 -0.1380 C 0 0 0 0 0 0 -2.4300 0.8970 -0.4720 C 0 0 0 0 0 0 -2.5773 -0.3793 -0.9589 N 0 0 0 0 0 0 -3.8695 -0.7620 -0.9443 N 0 0 0 0 0 0 -1.8493 -0.9724 -1.3288 H 0 0 0 0 0 0 -1.1625 1.6495 -0.3338 C 0 0 0 0 0 0 -1.1562 2.8683 -0.1547 O 0 0 0 0 0 0 -0.0302 0.9354 -0.3697 N 0 0 0 0 0 0 1.2034 1.5594 -0.2119 N 0 0 0 0 0 0 2.4040 0.8683 -0.1558 C 0 0 0 0 0 0 2.5154 -0.4611 -0.3379 C 0 0 0 0 0 0 3.5995 1.7075 0.0552 C 0 0 0 0 0 0 4.6339 1.6612 -0.9064 C 0 0 0 0 0 0 5.7959 2.4425 -0.7573 C 0 0 0 0 0 0 5.9388 3.2804 0.3633 C 0 0 0 0 0 0 4.9196 3.3311 1.3324 C 0 0 0 0 0 0 3.7553 2.5507 1.1872 C 0 0 0 0 0 0 2.5522 2.6405 2.4267 Cl 0 0 0 0 0 0 -5.9379 -0.8079 1.6426 H 0 0 0 0 0 0 -7.4778 -1.0312 0.8149 H 0 0 0 0 0 0 -6.0520 -1.9109 0.2804 H 0 0 0 0 0 0 -6.3749 2.3607 -0.3541 H 0 0 0 0 0 0 -7.6806 1.4684 0.4128 H 0 0 0 0 0 0 -6.1691 1.7213 1.2734 H 0 0 0 0 0 0 -6.3538 -0.9693 -2.1149 H 0 0 0 0 0 0 -7.7815 -0.0835 -1.5958 H 0 0 0 0 0 0 -6.4426 0.7671 -2.3639 H 0 0 0 0 0 0 -3.8966 2.3452 0.2676 H 0 0 0 0 0 0 -0.0123 -0.0686 -0.4197 H 0 0 0 0 0 0 1.1590 2.5512 0.0110 H 0 0 0 0 0 0 3.4841 -0.9398 -0.3024 H 0 0 0 0 0 0 1.6669 -1.1006 -0.5211 H 0 0 0 0 0 0 4.5309 1.0258 -1.7741 H 0 0 0 0 0 0 6.5760 2.3994 -1.5041 H 0 0 0 0 0 0 6.8289 3.8815 0.4819 H 0 0 0 0 0 0 5.0300 3.9691 2.1969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 33 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 M END > ZINC02454017 > 8.03743 > 7.06967e-05 > 1 > ZINC02454017-375 $$$$ ZINC02458349 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.3755 7.3386 -0.5205 C 0 0 0 0 0 0 0.7756 5.8836 -0.3473 C 0 0 0 0 0 0 -0.1793 5.0392 -0.2572 N 0 0 0 0 0 0 0.0612 3.6929 -0.0056 C 0 0 0 0 0 0 1.2976 3.1363 0.0058 C 0 0 0 0 0 0 1.4326 1.7152 0.3629 C 0 0 0 0 0 0 2.4883 1.0928 0.4678 O 0 0 0 0 0 0 0.2298 1.0536 0.6176 N 0 0 0 0 0 0 0.2843 0.0759 0.8544 H 0 0 0 0 0 0 -1.0314 1.6320 0.5731 C 0 0 0 0 0 0 -2.0458 0.9870 0.8063 O 0 0 0 0 0 0 -1.0860 2.9841 0.2592 N 0 0 0 0 0 0 -1.9943 3.4221 0.2316 H 0 0 0 0 0 0 2.5325 3.9729 -0.2973 C 0 0 2 0 0 0 3.2208 3.7893 0.5292 H 0 0 0 0 0 0 2.2347 5.4873 -0.3003 C 0 0 0 0 0 0 3.2564 6.3783 -0.1786 C 0 0 0 0 0 0 4.5281 5.9471 -0.0913 O 0 0 0 0 0 0 3.0370 7.7366 -0.1361 O 0 0 0 0 0 0 4.1530 8.5991 0.0415 C 0 0 0 0 0 0 3.6888 10.0378 0.0718 C 0 0 0 0 0 0 3.8592 10.8734 1.1082 C 0 0 0 0 0 0 3.2005 3.5269 -1.5978 C 0 0 0 0 0 0 2.5475 3.7141 -2.8368 C 0 0 0 0 0 0 3.1648 3.3002 -4.0334 C 0 0 0 0 0 0 4.4347 2.6952 -3.9993 C 0 0 0 0 0 0 5.0874 2.5013 -2.7679 C 0 0 0 0 0 0 4.4725 2.9150 -1.5701 C 0 0 0 0 0 0 5.0275 2.3001 -5.1502 F 0 0 0 0 0 0 0.8859 7.7776 -1.3776 H 0 0 0 0 0 0 -0.6971 7.4300 -0.6952 H 0 0 0 0 0 0 0.6149 7.9099 0.3764 H 0 0 0 0 0 0 5.1011 6.6949 -0.1219 H 0 0 0 0 0 0 4.6730 8.3630 0.9719 H 0 0 0 0 0 0 4.8586 8.4853 -0.7831 H 0 0 0 0 0 0 3.1855 10.3912 -0.8170 H 0 0 0 0 0 0 4.3549 10.5564 2.0146 H 0 0 0 0 0 0 3.5013 11.8921 1.0647 H 0 0 0 0 0 0 1.5699 4.1728 -2.8752 H 0 0 0 0 0 0 2.6666 3.4427 -4.9807 H 0 0 0 0 0 0 6.0591 2.0312 -2.7455 H 0 0 0 0 0 0 4.9791 2.7549 -0.6292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 16 1 0 0 0 2 3 2 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 5 14 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC02458349 > 14_S_5_16_23_15 > -3.2554 > 4.60939e-05 > 1 > 14_S_5_16_23_15 > 14_S_5_16_23_15 > ZINC02458349-376 $$$$ ZINC02458357 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.3755 7.3385 -0.5200 C 0 0 0 0 0 0 0.7759 5.8835 -0.3476 C 0 0 0 0 0 0 -0.1786 5.0387 -0.2584 N 0 0 0 0 0 0 0.0622 3.6924 -0.0077 C 0 0 0 0 0 0 1.2988 3.1363 0.0041 C 0 0 0 0 0 0 1.4340 1.7148 0.3599 C 0 0 0 0 0 0 2.4899 1.0926 0.4649 O 0 0 0 0 0 0 0.2313 1.0525 0.6132 N 0 0 0 0 0 0 0.2860 0.0746 0.8491 H 0 0 0 0 0 0 -1.0300 1.6305 0.5683 C 0 0 0 0 0 0 -2.0444 0.9849 0.8002 O 0 0 0 0 0 0 -1.0850 2.9829 0.2557 N 0 0 0 0 0 0 -1.9934 3.4206 0.2279 H 0 0 0 0 0 0 2.5336 3.9735 -0.2977 C 0 0 2 0 0 0 3.2214 3.7897 0.5291 H 0 0 0 0 0 0 2.2352 5.4878 -0.3000 C 0 0 0 0 0 0 3.2566 6.3791 -0.1776 C 0 0 0 0 0 0 4.5284 5.9483 -0.0899 O 0 0 0 0 0 0 3.0366 7.7373 -0.1346 O 0 0 0 0 0 0 4.1523 8.6001 0.0431 C 0 0 0 0 0 0 3.6877 10.0387 0.0733 C 0 0 0 0 0 0 3.8577 10.8743 1.1097 C 0 0 0 0 0 0 3.2023 3.5285 -1.5980 C 0 0 0 0 0 0 2.5497 3.7159 -2.8370 C 0 0 0 0 0 0 3.1671 3.3028 -4.0336 C 0 0 0 0 0 0 4.4376 2.6978 -3.9992 C 0 0 0 0 0 0 5.0900 2.5038 -2.7673 C 0 0 0 0 0 0 4.4743 2.9171 -1.5699 C 0 0 0 0 0 0 5.1935 2.1947 -5.4655 Cl 0 0 0 0 0 0 0.8859 7.7782 -1.3768 H 0 0 0 0 0 0 -0.6972 7.4297 -0.6950 H 0 0 0 0 0 0 0.6143 7.9094 0.3772 H 0 0 0 0 0 0 5.1011 6.6964 -0.1193 H 0 0 0 0 0 0 4.6723 8.3642 0.9735 H 0 0 0 0 0 0 4.8581 8.4866 -0.7814 H 0 0 0 0 0 0 3.1844 10.3919 -0.8155 H 0 0 0 0 0 0 4.3535 10.5575 2.0161 H 0 0 0 0 0 0 3.4996 11.8929 1.0662 H 0 0 0 0 0 0 1.5719 4.1744 -2.8753 H 0 0 0 0 0 0 2.6665 3.4468 -4.9796 H 0 0 0 0 0 0 6.0621 2.0342 -2.7414 H 0 0 0 0 0 0 4.9803 2.7570 -0.6286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 16 1 0 0 0 2 3 2 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 5 14 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC02458357 > 14_S_5_16_23_15 > -3.07078 > 0.000101505 > 1 > 14_S_5_16_23_15 > 14_S_5_16_23_15 > ZINC02458357-377 $$$$ ZINC02460796 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.4830 2.4434 0.5603 C 0 0 0 0 0 0 -1.3341 3.8396 0.6705 C 0 0 0 0 0 0 -0.0608 4.4371 0.5194 C 0 0 0 0 0 0 1.0607 3.6132 0.2834 C 0 0 0 0 0 0 0.9116 2.2172 0.1722 C 0 0 0 0 0 0 -0.3618 1.6273 0.3066 C 0 0 0 0 0 0 -0.5186 0.1164 0.2098 C 0 0 0 0 0 0 -0.2553 -0.5711 1.4902 N 0 0 0 0 0 0 1.0247 -0.9864 1.7406 C 0 0 0 0 0 0 1.9596 -0.9111 0.9386 O 0 0 0 0 0 0 1.2271 -1.5631 3.0748 C 0 0 0 0 0 0 0.2448 -1.6643 3.9940 C 0 0 0 0 0 0 0.6314 -2.2456 5.2330 C 0 0 0 0 0 0 1.9659 -2.5835 5.2111 C 0 0 0 0 0 0 2.7344 -2.1858 3.6769 S 0 0 0 0 0 0 -1.0249 -1.1886 3.6215 N 0 0 0 0 0 0 -1.7847 -1.2384 4.2830 H 0 0 0 0 0 0 -1.2834 -0.6478 2.4064 C 0 0 0 0 0 0 -2.4276 -0.2617 2.1713 O 0 0 0 0 0 0 0.1190 5.9218 0.6479 C 0 0 0 0 0 0 1.1513 6.4041 1.1094 O 0 0 0 0 0 0 -0.8896 6.6612 0.1701 N 0 0 0 0 0 0 -0.9343 8.1184 0.1642 C 0 0 0 0 0 0 -1.5679 8.6596 1.4631 C 0 0 0 0 0 0 -2.8407 9.4100 1.0526 C 0 0 0 0 0 0 -3.1931 8.8729 -0.3324 C 0 0 0 0 0 0 -1.8341 8.6121 -0.9788 C 0 0 0 0 0 0 -2.4604 1.9980 0.6852 H 0 0 0 0 0 0 -2.2037 4.4425 0.8876 H 0 0 0 0 0 0 2.0421 4.0568 0.1868 H 0 0 0 0 0 0 1.7815 1.6016 -0.0112 H 0 0 0 0 0 0 -1.5220 -0.1156 -0.1523 H 0 0 0 0 0 0 0.1331 -0.2518 -0.5848 H 0 0 0 0 0 0 -0.0432 -2.3920 6.0649 H 0 0 0 0 0 0 2.5518 -3.0388 5.9975 H 0 0 0 0 0 0 -1.6664 6.1631 -0.2321 H 0 0 0 0 0 0 0.0752 8.5152 0.0316 H 0 0 0 0 0 0 -1.8157 7.8500 2.1516 H 0 0 0 0 0 0 -0.8800 9.3195 1.9938 H 0 0 0 0 0 0 -2.6280 10.4781 0.9853 H 0 0 0 0 0 0 -3.6518 9.2820 1.7704 H 0 0 0 0 0 0 -3.8072 9.5661 -0.9085 H 0 0 0 0 0 0 -3.7455 7.9369 -0.2377 H 0 0 0 0 0 0 -1.4374 9.5527 -1.3647 H 0 0 0 0 0 0 -1.8909 7.9221 -1.8220 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02460796 > -2.00252 > 5.36491e-05 > 1 > ZINC02460796-378 $$$$ ZINC02461453 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.5518 -3.0480 4.7934 C 0 0 0 0 0 0 -4.0368 -4.4939 4.7395 C 0 0 0 0 0 0 -5.1206 -5.4657 4.2492 C 0 0 0 0 0 0 -2.7707 -4.6040 3.9009 C 0 0 0 0 0 0 -1.5605 -5.0184 4.4953 C 0 0 0 0 0 0 -0.3882 -5.1279 3.7227 C 0 0 0 0 0 0 -0.4126 -4.8329 2.3439 C 0 0 0 0 0 0 -1.6189 -4.4001 1.7529 C 0 0 0 0 0 0 -2.7905 -4.2909 2.5251 C 0 0 0 0 0 0 0.7173 -4.9622 1.6268 N 0 0 0 0 0 0 0.9140 -5.4988 0.0041 S 0 0 0 0 0 0 2.3303 -5.8748 -0.0985 O 0 0 0 0 0 0 0.3203 -4.4611 -0.8509 O 0 0 0 0 0 0 -0.0946 -6.9788 -0.0595 C 0 0 0 0 0 0 0.4153 -8.1986 0.4250 C 0 0 0 0 0 0 -0.3930 -9.3570 0.3988 C 0 0 0 0 0 0 -1.7123 -9.3170 -0.1063 C 0 0 0 0 0 0 -2.1996 -8.0648 -0.5963 C 0 0 0 0 0 0 -1.3996 -6.9063 -0.5788 C 0 0 0 0 0 0 -3.8556 -8.2546 -1.1692 S 0 0 0 0 0 0 -3.7467 -9.9534 -0.7123 C 0 0 0 0 0 0 -2.6044 -10.3838 -0.1793 N 0 0 0 0 0 0 -4.8461 -10.7094 -0.9378 O 0 0 0 0 0 0 -4.8386 -2.6835 3.8069 H 0 0 0 0 0 0 -5.4244 -2.9655 5.4419 H 0 0 0 0 0 0 -3.7869 -2.3766 5.1849 H 0 0 0 0 0 0 -3.7852 -4.7831 5.7611 H 0 0 0 0 0 0 -6.0032 -5.4248 4.8879 H 0 0 0 0 0 0 -5.4389 -5.2372 3.2319 H 0 0 0 0 0 0 -4.7556 -6.4933 4.2587 H 0 0 0 0 0 0 -1.5243 -5.2572 5.5482 H 0 0 0 0 0 0 0.5244 -5.4526 4.2007 H 0 0 0 0 0 0 -1.6592 -4.1375 0.7063 H 0 0 0 0 0 0 -3.7053 -3.9614 2.0549 H 0 0 0 0 0 0 1.5708 -5.0412 2.1529 H 0 0 0 0 0 0 1.4232 -8.2361 0.8146 H 0 0 0 0 0 0 -0.0079 -10.2948 0.7690 H 0 0 0 0 0 0 -1.7744 -5.9648 -0.9533 H 0 0 0 0 0 0 -4.6334 -11.5860 -0.6583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 M END > ZINC02461453 > -33.4072 > 0.000138396 > 1 > ZINC02461453-379 $$$$ ZINC02461461 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.8205 -2.1038 -0.8618 C 0 0 0 0 0 0 -0.8861 -0.7146 -0.6123 C 0 0 0 0 0 0 0.0373 -0.0816 0.2502 C 0 0 0 0 0 0 1.0405 -0.8954 0.8643 C 0 0 0 0 0 0 1.1155 -2.2801 0.6196 C 0 0 0 0 0 0 0.1832 -2.8770 -0.2473 C 0 0 0 0 0 0 0.2557 -4.6448 -0.5234 S 0 0 0 0 0 0 -1.0583 -5.1030 -0.9937 O 0 0 0 0 0 0 1.4865 -4.9590 -1.2583 O 0 0 0 0 0 0 0.4639 -5.2525 1.0624 N 0 0 1 0 0 0 -0.6708 -5.1591 1.9821 C 0 0 0 0 0 0 -0.2203 -5.4558 3.4206 C 0 0 0 0 0 0 -1.3597 -5.3642 4.4215 C 0 0 0 0 0 0 -1.8951 -6.4608 4.9927 C 0 0 0 0 0 0 -3.0047 -6.4279 6.0290 C 0 0 0 0 0 0 -3.2037 -5.0259 6.6284 C 0 0 0 0 0 0 -3.1716 -3.9496 5.5366 C 0 0 0 0 0 0 -1.8322 -3.9584 4.7780 C 0 0 0 0 0 0 2.0649 0.1010 1.8962 S 0 0 0 0 0 0 1.0813 1.4842 1.4209 C 0 0 0 0 0 0 0.0724 1.2716 0.5776 N 0 0 0 0 0 0 1.4237 2.6790 1.9560 O 0 0 0 0 0 0 -1.5341 -2.5823 -1.5187 H 0 0 0 0 0 0 -1.6517 -0.1165 -1.0825 H 0 0 0 0 0 0 1.8733 -2.8930 1.0857 H 0 0 0 0 0 0 0.8210 -6.2034 0.9881 H 0 0 0 0 0 0 -1.1026 -4.1603 1.9125 H 0 0 0 0 0 0 -1.4466 -5.8587 1.6657 H 0 0 0 0 0 0 0.2182 -6.4536 3.4678 H 0 0 0 0 0 0 0.5645 -4.7619 3.7255 H 0 0 0 0 0 0 -1.5409 -7.4424 4.7117 H 0 0 0 0 0 0 -3.9237 -6.7685 5.5506 H 0 0 0 0 0 0 -2.7780 -7.1409 6.8224 H 0 0 0 0 0 0 -4.1453 -4.9846 7.1775 H 0 0 0 0 0 0 -2.4151 -4.8235 7.3548 H 0 0 0 0 0 0 -3.9882 -4.1273 4.8352 H 0 0 0 0 0 0 -3.3479 -2.9642 5.9695 H 0 0 0 0 0 0 -1.0584 -3.4911 5.3882 H 0 0 0 0 0 0 -1.9283 -3.3495 3.8795 H 0 0 0 0 0 0 0.8238 3.3161 1.6009 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 M END > ZINC02461461 > -24.946 > 6.74303e-05 > 1 > 10_R_7_11_26 > 10_R_7_11_26 > ZINC02461461-380 $$$$ ZINC02464064 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.0153 3.6426 2.3546 C 0 0 0 0 0 0 -4.6838 2.9045 1.2785 C 0 0 0 0 0 0 -3.7689 1.7433 1.3364 C 0 0 0 0 0 0 -3.6770 0.8921 2.3901 C 0 0 0 0 0 0 -4.4181 1.0070 3.5047 O 0 0 0 0 0 0 -2.8032 -0.1686 2.2938 O 0 0 0 0 0 0 -2.5919 -1.0121 3.4217 C 0 0 0 0 0 0 -1.6261 -0.3339 4.4139 C 0 0 0 0 0 0 -1.2550 -1.2794 5.5685 C 0 0 0 0 0 0 -0.6612 -2.5957 5.0404 C 0 0 0 0 0 0 -1.6103 -3.2733 4.0383 C 0 0 0 0 0 0 -1.9814 -2.3189 2.8909 C 0 0 0 0 0 0 -2.9519 1.4200 0.0728 C 0 0 1 0 0 0 -2.9932 0.3414 -0.0801 H 0 0 0 0 0 0 -3.5798 1.9990 -1.1018 N 0 0 0 0 0 0 -4.5952 2.8564 -1.1487 C 0 0 0 0 0 0 -4.9176 3.1787 -2.3884 N 0 0 0 0 0 0 -4.0145 2.4369 -3.1406 N 0 0 0 0 0 0 -3.2171 1.7317 -2.3806 N 0 0 0 0 0 0 -5.1567 3.3097 0.0362 N 0 0 0 0 0 0 -1.4940 1.8597 0.1817 C 0 0 0 0 0 0 -1.1745 3.2065 0.4696 C 0 0 0 0 0 0 0.1699 3.6125 0.5739 C 0 0 0 0 0 0 1.2040 2.6745 0.3922 C 0 0 0 0 0 0 0.8911 1.3315 0.1066 C 0 0 0 0 0 0 -0.4520 0.9230 0.0012 C 0 0 0 0 0 0 -0.7294 -0.3744 -0.2701 F 0 0 0 0 0 0 -5.6624 4.5037 2.2720 H 0 0 0 0 0 0 -4.6394 3.4238 3.3430 H 0 0 0 0 0 0 -4.2163 0.2718 4.0600 H 0 0 0 0 0 0 -3.5323 -1.2660 3.9137 H 0 0 0 0 0 0 -0.7206 -0.0316 3.8855 H 0 0 0 0 0 0 -2.0624 0.5817 4.8134 H 0 0 0 0 0 0 -2.1406 -1.4914 6.1691 H 0 0 0 0 0 0 -0.5415 -0.7912 6.2334 H 0 0 0 0 0 0 -0.4516 -3.2710 5.8711 H 0 0 0 0 0 0 0.2972 -2.3970 4.5580 H 0 0 0 0 0 0 -2.5160 -3.5987 4.5518 H 0 0 0 0 0 0 -1.1448 -4.1737 3.6355 H 0 0 0 0 0 0 -2.6817 -2.8061 2.2115 H 0 0 0 0 0 0 -1.0921 -2.0924 2.3004 H 0 0 0 0 0 0 -5.8715 4.0153 -0.0502 H 0 0 0 0 0 0 -1.9615 3.9335 0.6111 H 0 0 0 0 0 0 0.4076 4.6440 0.7921 H 0 0 0 0 0 0 2.2361 2.9838 0.4700 H 0 0 0 0 0 0 1.6800 0.6079 -0.0344 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 M END > ZINC02464064 > 13_R_15_21_3_14 > 36.0702 > 0.000109446 > 1 > 13_R_15_21_3_14 > 13_R_15_21_3_14 > ZINC02464064-381 $$$$ ZINC02479533 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.7861 -3.3581 0.6792 C 0 0 0 0 0 0 3.1770 -4.7045 0.5476 C 0 0 0 0 0 0 4.4139 -5.0244 -0.0414 C 0 0 0 0 0 0 5.2610 -3.9968 -0.4959 C 0 0 0 0 0 0 4.8706 -2.6499 -0.3645 C 0 0 0 0 0 0 3.6266 -2.3205 0.2155 C 0 0 0 0 0 0 3.2948 -1.0206 0.3407 N 0 0 0 0 0 0 2.1311 -0.2928 0.2113 C 0 0 0 0 0 0 1.0016 -0.9466 0.0037 N 0 0 0 0 0 0 -0.0277 -0.1256 -0.1098 C 0 0 0 0 0 0 -0.0356 1.1884 -0.0388 N 0 0 0 0 0 0 1.1769 1.6808 0.1705 C 0 0 0 0 0 0 2.3135 1.0084 0.3043 N 0 0 0 0 0 0 1.2707 3.0658 0.2576 N 0 0 0 0 0 0 0.1569 3.9933 0.0995 C 0 0 0 0 0 0 0.7686 5.3930 0.0112 C 0 0 0 0 0 0 2.0696 5.2572 0.7934 C 0 0 0 0 0 0 2.4944 3.8124 0.5226 C 0 0 0 0 0 0 -1.2535 -0.6959 -0.3229 N 0 0 0 0 0 0 -1.5083 -2.0422 -0.7945 C 0 0 0 0 0 0 -3.0166 -2.2936 -0.8207 C 0 0 0 0 0 0 -3.6226 -1.2734 -1.5946 O 0 0 0 0 0 0 4.8932 -6.6730 -0.2029 Cl 0 0 0 0 0 0 1.8351 -3.1315 1.1392 H 0 0 0 0 0 0 2.5276 -5.4917 0.9001 H 0 0 0 0 0 0 6.2110 -4.2436 -0.9461 H 0 0 0 0 0 0 5.5339 -1.8759 -0.7217 H 0 0 0 0 0 0 4.0811 -0.3948 0.3877 H 0 0 0 0 0 0 -0.4357 3.7560 -0.7854 H 0 0 0 0 0 0 -0.4944 3.9041 0.9698 H 0 0 0 0 0 0 0.1101 6.1691 0.4023 H 0 0 0 0 0 0 0.9890 5.6315 -1.0302 H 0 0 0 0 0 0 1.8730 5.3880 1.8584 H 0 0 0 0 0 0 2.8267 5.9846 0.4989 H 0 0 0 0 0 0 3.0435 3.3896 1.3652 H 0 0 0 0 0 0 3.1350 3.7511 -0.3579 H 0 0 0 0 0 0 -1.9913 -0.0443 -0.5516 H 0 0 0 0 0 0 -1.0796 -2.1551 -1.7912 H 0 0 0 0 0 0 -1.0086 -2.7624 -0.1450 H 0 0 0 0 0 0 -3.2329 -3.2711 -1.2546 H 0 0 0 0 0 0 -3.4290 -2.2852 0.1898 H 0 0 0 0 0 0 -4.5532 -1.4362 -1.6379 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC02479533 > -209.139 > 5.33193e-05 > 1 > ZINC02479533-382 $$$$ ZINC02490472 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.0596 5.6894 -2.5615 C 0 0 0 0 0 0 1.6975 4.9432 -1.2853 C 0 0 0 0 0 0 1.0838 3.7382 -1.1749 C 0 0 0 0 0 0 0.7572 3.1079 0.1984 C 0 0 1 0 0 0 -0.7415 2.8632 0.3386 C 0 0 0 0 0 0 -1.7805 3.8120 0.3579 C 0 0 0 0 0 0 -3.1053 3.3433 0.5090 C 0 0 0 0 0 0 -3.3727 1.9576 0.6376 C 0 0 0 0 0 0 -2.3201 1.0150 0.6175 C 0 0 0 0 0 0 -1.0133 1.5056 0.4651 C 0 0 0 0 0 0 0.1861 0.7954 0.4315 N 0 0 0 0 0 0 1.2241 1.6282 0.2951 C 0 0 0 0 0 0 2.4014 1.2810 0.2495 O 0 0 0 0 0 0 1.3108 4.0034 1.3395 C 0 0 0 0 0 0 1.9221 5.1901 1.0741 C 0 0 0 0 0 0 2.0487 5.6897 -0.1928 O 0 0 0 0 0 0 2.4812 6.0616 1.9914 N 0 0 0 0 0 0 1.3032 3.4787 2.7536 C 0 0 0 0 0 0 2.1348 3.7901 3.6129 O 0 0 0 0 0 0 0.3000 2.6256 3.0075 O 0 0 0 0 0 0 0.1889 2.0122 4.2760 C 0 0 0 0 0 0 -0.9454 1.0111 4.2640 C 0 0 0 0 0 0 -0.7998 -0.3032 4.4915 C 0 0 0 0 0 0 0.8146 2.9051 -2.3895 C 0 0 0 0 0 0 -0.2191 2.2599 -2.5704 O 0 0 0 0 0 0 1.8315 2.9132 -3.2706 O 0 0 0 0 0 0 1.7366 2.1350 -4.4506 C 0 0 0 0 0 0 1.2610 5.6215 -3.3006 H 0 0 0 0 0 0 2.2269 6.7464 -2.3523 H 0 0 0 0 0 0 2.9756 5.2853 -2.9930 H 0 0 0 0 0 0 -1.5705 4.8675 0.2605 H 0 0 0 0 0 0 -3.9227 4.0499 0.5251 H 0 0 0 0 0 0 -4.3918 1.6179 0.7506 H 0 0 0 0 0 0 -2.5176 -0.0420 0.7173 H 0 0 0 0 0 0 0.2524 -0.2059 0.5099 H 0 0 0 0 0 0 3.1076 6.7844 1.6688 H 0 0 0 0 0 0 2.6900 5.6992 2.9170 H 0 0 0 0 0 0 1.1224 1.5082 4.5320 H 0 0 0 0 0 0 -0.0026 2.7672 5.0395 H 0 0 0 0 0 0 -1.9263 1.4113 4.0501 H 0 0 0 0 0 0 -1.6498 -0.9694 4.4672 H 0 0 0 0 0 0 0.1690 -0.7323 4.7041 H 0 0 0 0 0 0 2.6404 2.2536 -5.0478 H 0 0 0 0 0 0 1.6231 1.0773 -4.2091 H 0 0 0 0 0 0 0.8840 2.4479 -5.0547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02490472 > 4_R_12_14_3_5 > 21.7945 > 0.000102068 > 1 > 4_R_12_14_3_5 > 4_R_12_14_3_5 > ZINC02490472-383 $$$$ ZINC02490475 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.2952 -0.0580 -0.1473 C 0 0 0 0 0 0 0.2179 1.4517 0.0276 C 0 0 0 0 0 0 1.2436 2.3367 -0.0123 C 0 0 0 0 0 0 1.0245 3.8544 0.2080 C 0 0 2 0 0 0 1.4586 4.6550 -1.0155 C 0 0 0 0 0 0 0.9286 4.6096 -2.3181 C 0 0 0 0 0 0 1.4973 5.4565 -3.2964 C 0 0 0 0 0 0 2.5692 6.3236 -2.9686 C 0 0 0 0 0 0 3.0925 6.3600 -1.6565 C 0 0 0 0 0 0 2.5106 5.5091 -0.7031 C 0 0 0 0 0 0 2.8308 5.3625 0.6460 N 0 0 0 0 0 0 2.0287 4.4627 1.2267 C 0 0 0 0 0 0 2.0668 4.1569 2.4148 O 0 0 0 0 0 0 -0.4614 4.1257 0.5690 C 0 0 0 0 0 0 -1.3847 3.1258 0.5705 C 0 0 0 0 0 0 -1.0804 1.8390 0.2224 O 0 0 0 0 0 0 -2.7252 3.2311 0.8954 N 0 0 0 0 0 0 -0.8594 5.4920 1.0670 C 0 0 0 0 0 0 -1.7706 5.6949 1.8764 O 0 0 0 0 0 0 -0.1293 6.4910 0.5473 O 0 0 0 0 0 0 -0.3826 7.8279 0.9321 C 0 0 0 0 0 0 0.5916 8.7579 0.2431 C 0 0 0 0 0 0 0.2365 9.7418 -0.5971 C 0 0 0 0 0 0 2.6427 1.8088 -0.0881 C 0 0 0 0 0 0 3.0435 0.8208 0.5301 O 0 0 0 0 0 0 3.4390 2.5355 -0.8881 O 0 0 0 0 0 0 4.8001 2.1721 -1.0355 C 0 0 0 0 0 0 0.7256 -0.5223 0.7405 H 0 0 0 0 0 0 -0.6984 -0.4808 -0.2983 H 0 0 0 0 0 0 0.9054 -0.3234 -1.0109 H 0 0 0 0 0 0 0.1093 3.9482 -2.5615 H 0 0 0 0 0 0 1.1084 5.4433 -4.3045 H 0 0 0 0 0 0 2.9891 6.9652 -3.7296 H 0 0 0 0 0 0 3.9070 7.0219 -1.4016 H 0 0 0 0 0 0 3.5532 5.8808 1.1185 H 0 0 0 0 0 0 -3.2486 2.3910 1.0940 H 0 0 0 0 0 0 -3.0146 4.0455 1.4286 H 0 0 0 0 0 0 -1.4062 8.1025 0.6728 H 0 0 0 0 0 0 -0.2732 7.9333 2.0124 H 0 0 0 0 0 0 1.6369 8.5919 0.4589 H 0 0 0 0 0 0 0.9801 10.3731 -1.0613 H 0 0 0 0 0 0 -0.8006 9.9301 -0.8352 H 0 0 0 0 0 0 5.3162 2.2048 -0.0751 H 0 0 0 0 0 0 4.8913 1.1658 -1.4463 H 0 0 0 0 0 0 5.2972 2.8649 -1.7142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02490475 > 4_S_12_14_3_5 > 24.1147 > 8.0841e-05 > 1 > 4_S_12_14_3_5 > 4_S_12_14_3_5 > ZINC02490475-384 $$$$ ZINC02495376 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.5441 -3.1078 -1.3719 C 0 0 0 0 0 0 -0.1288 -2.8338 0.0828 C 0 0 0 0 0 0 0.1458 -4.1398 0.8351 C 0 0 0 0 0 0 1.0829 -2.0864 0.1157 O 0 0 0 0 0 0 1.0659 -0.7270 -0.1195 C 0 0 0 0 0 0 -0.1005 0.0430 -0.3479 C 0 0 0 0 0 0 -0.0058 1.4295 -0.5753 C 0 0 0 0 0 0 1.2424 2.0805 -0.5795 C 0 0 0 0 0 0 2.4091 1.3123 -0.3494 C 0 0 0 0 0 0 2.3135 -0.0742 -0.1225 C 0 0 0 0 0 0 1.2370 3.4385 -0.8107 O 0 0 0 0 0 0 2.4814 4.1236 -0.8205 C 0 0 0 0 0 0 2.2180 5.6054 -1.0947 C 0 0 0 0 0 0 3.7641 6.5611 -1.1250 S 0 0 0 0 0 0 3.1214 8.1664 -1.4525 C 0 0 0 0 0 0 3.9449 9.2567 -1.5671 N 0 0 0 0 0 0 4.9463 9.3232 -1.4927 H 0 0 0 0 0 0 3.1262 10.3316 -1.8196 C 0 0 0 0 0 0 1.8146 9.7900 -1.8399 C 0 0 0 0 0 0 1.8478 8.4214 -1.6048 N 0 0 0 0 0 0 0.7836 10.7260 -2.0870 C 0 0 0 0 0 0 1.1095 12.0212 -2.2790 N 0 0 0 0 0 0 2.3954 12.3923 -2.2320 C 0 0 0 0 0 0 3.4747 11.6331 -2.0108 N 0 0 0 0 0 0 -0.5072 10.3887 -2.1401 N 0 0 0 0 0 0 0.2386 -3.6474 -1.9057 H 0 0 0 0 0 0 -1.4520 -3.7096 -1.4134 H 0 0 0 0 0 0 -0.7365 -2.1868 -1.9209 H 0 0 0 0 0 0 -0.9240 -2.3155 0.6192 H 0 0 0 0 0 0 0.4442 -3.9381 1.8642 H 0 0 0 0 0 0 -0.7408 -4.7733 0.8649 H 0 0 0 0 0 0 0.9488 -4.7063 0.3630 H 0 0 0 0 0 0 -1.0828 -0.4012 -0.3578 H 0 0 0 0 0 0 -0.9036 2.0039 -0.7493 H 0 0 0 0 0 0 3.3910 1.7592 -0.3410 H 0 0 0 0 0 0 3.2108 -0.6492 0.0523 H 0 0 0 0 0 0 2.9829 4.0112 0.1422 H 0 0 0 0 0 0 3.1316 3.7160 -1.5963 H 0 0 0 0 0 0 1.7074 5.7189 -2.0515 H 0 0 0 0 0 0 1.5602 6.0120 -0.3258 H 0 0 0 0 0 0 2.5852 13.4449 -2.3944 H 0 0 0 0 0 0 -0.7624 9.4227 -1.9978 H 0 0 0 0 0 0 -1.1972 11.0998 -2.3198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 24 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02495376 > -42.4815 > 8.09092e-05 > 1 > ZINC02495376-385 $$$$ ZINC02502638 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.6768 6.6942 -6.8882 C 0 0 0 0 0 0 3.6278 6.2950 -5.4126 C 0 0 0 0 0 0 2.4416 5.5466 -5.1940 O 0 0 0 0 0 0 2.1690 5.0917 -3.9198 C 0 0 0 0 0 0 3.0258 5.2991 -2.8117 C 0 0 0 0 0 0 2.6918 4.8092 -1.5366 C 0 0 0 0 0 0 1.4820 4.1046 -1.3446 C 0 0 0 0 0 0 0.6312 3.8896 -2.4502 C 0 0 0 0 0 0 0.9640 4.3768 -3.7377 C 0 0 0 0 0 0 0.1691 4.1946 -4.8499 O 0 0 0 0 0 0 -1.0312 3.4489 -4.7121 C 0 0 0 0 0 0 1.0740 3.5581 0.0222 C 0 0 2 0 0 0 1.7713 3.8944 0.7867 H 0 0 0 0 0 0 1.1279 2.0419 0.0372 C 0 0 0 0 0 0 2.3624 1.3669 -0.0684 C 0 0 0 0 0 0 2.4003 -0.0407 -0.0637 C 0 0 0 0 0 0 1.2031 -0.7750 0.0478 C 0 0 0 0 0 0 -0.0282 -0.1005 0.1557 C 0 0 0 0 0 0 -0.0746 1.3076 0.1516 C 0 0 0 0 0 0 -1.2987 1.9308 0.2639 O 0 0 0 0 0 0 -1.3646 3.2720 0.5532 C 0 0 0 0 0 0 -0.2805 4.0764 0.4698 C 0 0 0 0 0 0 -0.3390 5.4621 0.8059 C 0 0 0 0 0 0 -0.4147 6.5825 1.0891 N 0 0 0 0 0 0 -2.6407 3.6604 0.9172 N 0 0 0 0 0 0 1.2271 -2.1386 0.0528 O 0 0 0 0 0 0 3.9877 5.1327 -0.0177 Br 0 0 0 0 0 0 2.8107 7.2996 -7.1561 H 0 0 0 0 0 0 4.5735 7.2735 -7.1079 H 0 0 0 0 0 0 3.6795 5.8128 -7.5298 H 0 0 0 0 0 0 3.6342 7.1912 -4.7901 H 0 0 0 0 0 0 4.5067 5.6976 -5.1654 H 0 0 0 0 0 0 3.9572 5.8333 -2.9111 H 0 0 0 0 0 0 -0.2805 3.3355 -2.2866 H 0 0 0 0 0 0 -0.8323 2.4300 -4.3770 H 0 0 0 0 0 0 -1.7229 3.9304 -4.0196 H 0 0 0 0 0 0 -1.5269 3.3855 -5.6807 H 0 0 0 0 0 0 3.2821 1.9275 -0.1571 H 0 0 0 0 0 0 3.3523 -0.5442 -0.1473 H 0 0 0 0 0 0 -0.9445 -0.6656 0.2431 H 0 0 0 0 0 0 -2.8797 4.6015 1.2034 H 0 0 0 0 0 0 -3.3871 2.9816 0.9877 H 0 0 0 0 0 0 2.0932 -2.5073 -0.0263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 22 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 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02502638 > 12_R_7_22_14_13 > 37.2146 > 7.19966e-05 > 1 > 12_R_7_22_14_13 > 12_R_7_22_14_13 > ZINC02502638-386 $$$$ ZINC02502645 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.9458 3.2677 -4.7259 C 0 0 0 0 0 0 0.2132 4.0756 -4.8663 O 0 0 0 0 0 0 0.9878 4.3173 -3.7510 C 0 0 0 0 0 0 0.6706 3.8330 -2.4587 C 0 0 0 0 0 0 1.4992 4.1073 -1.3493 C 0 0 0 0 0 0 2.6700 4.8776 -1.5417 C 0 0 0 0 0 0 2.9876 5.3650 -2.8226 C 0 0 0 0 0 0 2.1540 5.0931 -3.9345 C 0 0 0 0 0 0 2.4142 5.5426 -5.2131 O 0 0 0 0 0 0 3.5595 6.3535 -5.4272 C 0 0 0 0 0 0 3.7448 5.2451 -0.2390 Cl 0 0 0 0 0 0 1.0994 3.5561 0.0198 C 0 0 2 0 0 0 1.8149 3.8616 0.7809 H 0 0 0 0 0 0 1.1174 2.0384 0.0228 C 0 0 0 0 0 0 2.3314 1.3365 -0.1341 C 0 0 0 0 0 0 2.3380 -0.0715 -0.1403 C 0 0 0 0 0 0 1.1296 -0.7798 0.0117 C 0 0 0 0 0 0 -0.0812 -0.0788 0.1703 C 0 0 0 0 0 0 -0.0962 1.3300 0.1771 C 0 0 0 0 0 0 -1.3019 1.9779 0.3369 O 0 0 0 0 0 0 -1.3324 3.3239 0.6088 C 0 0 0 0 0 0 -0.2351 4.1054 0.4884 C 0 0 0 0 0 0 -0.2603 5.4967 0.8052 C 0 0 0 0 0 0 -0.3092 6.6216 1.0768 N 0 0 0 0 0 0 -2.5909 3.7432 0.9989 N 0 0 0 0 0 0 1.1230 -2.1436 0.0064 O 0 0 0 0 0 0 -1.4287 3.1618 -5.6972 H 0 0 0 0 0 0 -0.6946 2.2666 -4.3725 H 0 0 0 0 0 0 -1.6688 3.7217 -4.0470 H 0 0 0 0 0 0 -0.2130 3.2357 -2.2928 H 0 0 0 0 0 0 3.8876 5.9501 -2.9256 H 0 0 0 0 0 0 3.6075 6.6351 -6.4790 H 0 0 0 0 0 0 3.5127 7.2730 -4.8422 H 0 0 0 0 0 0 4.4785 5.8169 -5.1881 H 0 0 0 0 0 0 3.2590 1.8777 -0.2550 H 0 0 0 0 0 0 3.2744 -0.5954 -0.2637 H 0 0 0 0 0 0 -1.0061 -0.6240 0.2879 H 0 0 0 0 0 0 -2.8067 4.6954 1.2661 H 0 0 0 0 0 0 -3.3518 3.0830 1.0879 H 0 0 0 0 0 0 1.9767 -2.5310 -0.1086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 22 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC02502645 > 12_R_5_22_14_13 > 39.9042 > 0.000170769 > 1 > 12_R_5_22_14_13 > 12_R_5_22_14_13 > ZINC02502645-387 $$$$ ZINC02502658 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.2401 -2.8214 -0.2927 C 0 0 0 0 0 0 1.0408 -2.0659 -0.2103 O 0 0 0 0 0 0 1.1312 -0.6932 -0.1129 C 0 0 0 0 0 0 2.3589 0.0127 -0.1262 C 0 0 0 0 0 0 2.3944 1.4200 -0.0233 C 0 0 0 0 0 0 1.1792 2.1294 0.1074 C 0 0 0 0 0 0 -0.0433 1.4346 0.1170 C 0 0 0 0 0 0 -0.0808 0.0235 0.0049 C 0 0 0 0 0 0 -1.2480 -0.7127 0.0090 O 0 0 0 0 0 0 -2.4854 -0.0221 0.0939 C 0 0 0 0 0 0 1.1370 4.1428 0.2962 Br 0 0 0 0 0 0 3.7462 2.1311 -0.0441 C 0 0 1 0 0 0 3.6052 3.2098 -0.0646 H 0 0 0 0 0 0 4.5354 1.8311 1.2166 C 0 0 0 0 0 0 4.0963 2.3103 2.4689 C 0 0 0 0 0 0 4.8307 2.0176 3.6341 C 0 0 0 0 0 0 6.0062 1.2458 3.5478 C 0 0 0 0 0 0 6.4450 0.7699 2.2973 C 0 0 0 0 0 0 5.7157 1.0584 1.1269 C 0 0 0 0 0 0 6.1803 0.5787 -0.0787 O 0 0 0 0 0 0 5.6737 1.0706 -1.2569 C 0 0 0 0 0 0 4.5450 1.8150 -1.2953 C 0 0 0 0 0 0 4.0380 2.3578 -2.5137 C 0 0 0 0 0 0 3.6515 2.7893 -3.5166 N 0 0 0 0 0 0 6.4454 0.7050 -2.3443 N 0 0 0 0 0 0 6.7255 0.9551 4.6695 O 0 0 0 0 0 0 2.8666 -2.6737 0.5880 H 0 0 0 0 0 0 1.9929 -3.8815 -0.3462 H 0 0 0 0 0 0 2.8088 -2.5707 -1.1891 H 0 0 0 0 0 0 3.2984 -0.5122 -0.2091 H 0 0 0 0 0 0 -0.9457 2.0165 0.2158 H 0 0 0 0 0 0 -2.6210 0.6592 -0.7471 H 0 0 0 0 0 0 -3.3013 -0.7443 0.0668 H 0 0 0 0 0 0 -2.5688 0.5335 1.0288 H 0 0 0 0 0 0 3.1934 2.9002 2.5385 H 0 0 0 0 0 0 4.4818 2.3894 4.5864 H 0 0 0 0 0 0 7.3475 0.1801 2.2335 H 0 0 0 0 0 0 6.2548 1.0039 -3.2925 H 0 0 0 0 0 0 7.2973 0.1746 -2.2185 H 0 0 0 0 0 0 6.3585 1.3113 5.4636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 22 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC02502658 > 12_S_5_22_14_13 > 39.2326 > 5.62535e-05 > 1 > 12_S_5_22_14_13 > 12_S_5_22_14_13 > ZINC02502658-388 $$$$ ZINC02502659 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.0554 3.4310 -4.7114 C 0 0 0 0 0 0 0.1438 4.1764 -4.8601 O 0 0 0 0 0 0 0.9456 4.3639 -3.7539 C 0 0 0 0 0 0 0.6211 3.8824 -2.4621 C 0 0 0 0 0 0 1.4787 4.1027 -1.3628 C 0 0 0 0 0 0 2.6872 4.8067 -1.5656 C 0 0 0 0 0 0 3.0130 5.2910 -2.8449 C 0 0 0 0 0 0 2.1492 5.0784 -3.9466 C 0 0 0 0 0 0 2.4150 5.5282 -5.2239 O 0 0 0 0 0 0 3.6002 6.2770 -5.4466 C 0 0 0 0 0 0 3.9924 5.1375 -0.0562 Br 0 0 0 0 0 0 1.0794 3.5624 0.0090 C 0 0 2 0 0 0 1.7818 3.9017 0.7676 H 0 0 0 0 0 0 1.1329 2.0462 0.0304 C 0 0 0 0 0 0 2.3665 1.3702 -0.0800 C 0 0 0 0 0 0 2.4040 -0.0373 -0.0692 C 0 0 0 0 0 0 1.2072 -0.7707 0.0532 C 0 0 0 0 0 0 -0.0232 -0.0953 0.1658 C 0 0 0 0 0 0 -0.0691 1.3128 0.1557 C 0 0 0 0 0 0 -1.2922 1.9370 0.2729 O 0 0 0 0 0 0 -1.3559 3.2795 0.5568 C 0 0 0 0 0 0 -0.2720 4.0831 0.4630 C 0 0 0 0 0 0 -0.3279 5.4702 0.7933 C 0 0 0 0 0 0 -0.4012 6.5920 1.0718 N 0 0 0 0 0 0 -2.6294 3.6699 0.9272 N 0 0 0 0 0 0 1.2308 -2.1342 0.0641 O 0 0 0 0 0 0 -1.5572 3.3630 -5.6765 H 0 0 0 0 0 0 -0.8541 2.4137 -4.3730 H 0 0 0 0 0 0 -1.7428 3.9155 -4.0167 H 0 0 0 0 0 0 -0.2894 3.3289 -2.2902 H 0 0 0 0 0 0 3.9435 5.8250 -2.9528 H 0 0 0 0 0 0 3.6483 6.5682 -6.4958 H 0 0 0 0 0 0 3.6134 7.1906 -4.8507 H 0 0 0 0 0 0 4.4915 5.6876 -5.2278 H 0 0 0 0 0 0 3.2858 1.9301 -0.1768 H 0 0 0 0 0 0 3.3552 -0.5416 -0.1565 H 0 0 0 0 0 0 -0.9390 -0.6597 0.2614 H 0 0 0 0 0 0 -2.8663 4.6122 1.2110 H 0 0 0 0 0 0 -3.3756 2.9917 1.0056 H 0 0 0 0 0 0 2.0962 -2.5037 -0.0186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 22 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC02502659 > 12_R_5_22_14_13 > 39.2326 > 8.45081e-05 > 1 > 12_R_5_22_14_13 > 12_R_5_22_14_13 > ZINC02502659-389 $$$$ ZINC02504066 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 11.9738 -2.8945 0.4237 C 0 0 0 0 0 0 10.6471 -3.2843 -0.2388 C 0 0 0 0 0 0 9.9494 -4.4494 0.4777 C 0 0 0 0 0 0 8.6413 -4.8236 -0.1922 C 0 0 0 0 0 0 8.5303 -5.8973 -1.0095 C 0 0 0 0 0 0 7.2456 -6.2224 -1.6223 C 0 0 0 0 0 0 7.0547 -7.1699 -2.3790 O 0 0 0 0 0 0 6.2401 -5.3878 -1.2971 N 0 0 0 0 0 0 5.3397 -5.5891 -1.6992 H 0 0 0 0 0 0 6.3834 -4.2940 -0.4461 C 0 0 0 0 0 0 7.5304 -4.0184 0.0880 N 0 0 0 0 0 0 4.8086 -3.4217 -0.2606 S 0 0 0 0 0 0 5.3009 -2.1178 0.9102 C 0 0 0 0 0 0 4.1785 -1.1498 1.2781 C 0 0 0 0 0 0 4.1439 -0.6877 2.4152 O 0 0 0 0 0 0 3.3066 -0.8411 0.3003 N 0 0 0 0 0 0 2.1739 0.0200 0.3237 C 0 0 0 0 0 0 1.5817 0.5183 1.5098 C 0 0 0 0 0 0 0.4552 1.3605 1.4430 C 0 0 0 0 0 0 -0.0979 1.7141 0.1993 C 0 0 0 0 0 0 0.4687 1.1938 -0.9922 C 0 0 0 0 0 0 1.6019 0.3615 -0.9211 C 0 0 0 0 0 0 -0.0617 1.4918 -2.2271 O 0 0 0 0 0 0 -1.3776 2.0338 -2.1866 C 0 0 0 0 0 0 -1.4513 3.1260 -1.1081 C 0 0 0 0 0 0 -1.1891 2.5517 0.1673 O 0 0 0 0 0 0 11.8219 -2.5843 1.4580 H 0 0 0 0 0 0 12.6763 -3.7285 0.4233 H 0 0 0 0 0 0 12.4437 -2.0649 -0.1052 H 0 0 0 0 0 0 10.8279 -3.5518 -1.2807 H 0 0 0 0 0 0 9.9841 -2.4180 -0.2551 H 0 0 0 0 0 0 9.7472 -4.1832 1.5163 H 0 0 0 0 0 0 10.6063 -5.3200 0.5071 H 0 0 0 0 0 0 9.3859 -6.5220 -1.2197 H 0 0 0 0 0 0 6.1277 -1.5457 0.4883 H 0 0 0 0 0 0 5.6753 -2.5875 1.8208 H 0 0 0 0 0 0 3.5016 -1.2787 -0.5865 H 0 0 0 0 0 0 1.9674 0.2699 2.4869 H 0 0 0 0 0 0 0.0163 1.7434 2.3523 H 0 0 0 0 0 0 2.0233 -0.0139 -1.8415 H 0 0 0 0 0 0 -1.6189 2.4489 -3.1652 H 0 0 0 0 0 0 -2.0990 1.2406 -1.9848 H 0 0 0 0 0 0 -0.7330 3.9216 -1.3114 H 0 0 0 0 0 0 -2.4420 3.5805 -1.0938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02504066 > -28.1774 > 0.000131105 > 1 > ZINC02504066-390 $$$$ ZINC02504066 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.4831 -9.8833 -0.5694 C 0 0 0 0 0 0 6.4664 -8.5214 0.1349 C 0 0 0 0 0 0 7.7702 -7.7323 -0.0837 C 0 0 0 0 0 0 7.8312 -6.4238 0.6888 C 0 0 0 0 0 0 8.9083 -6.0285 1.3957 C 0 0 0 0 0 0 8.8720 -4.7554 2.1234 C 0 0 0 0 0 0 7.6889 -4.0036 2.0504 N 0 0 0 0 0 0 6.6830 -4.4426 1.3548 C 0 0 0 0 0 0 6.6940 -5.6370 0.6530 N 0 0 0 0 0 0 5.0870 -3.6148 1.1470 S 0 0 0 0 0 0 5.3198 -2.1619 2.2193 C 0 0 0 0 0 0 4.1494 -1.1824 2.1872 C 0 0 0 0 0 0 3.7599 -0.6778 3.2374 O 0 0 0 0 0 0 3.6181 -0.9332 0.9764 N 0 0 0 0 0 0 2.5381 -0.0809 0.6156 C 0 0 0 0 0 0 2.0501 0.9630 1.4384 C 0 0 0 0 0 0 0.9906 1.7791 0.9981 C 0 0 0 0 0 0 0.4108 1.5737 -0.2668 C 0 0 0 0 0 0 0.8849 0.5222 -1.0922 C 0 0 0 0 0 0 1.9522 -0.2839 -0.6526 C 0 0 0 0 0 0 0.3287 0.2750 -2.3270 O 0 0 0 0 0 0 -0.9406 0.8861 -2.5319 C 0 0 0 0 0 0 -0.8859 2.3507 -2.0700 C 0 0 0 0 0 0 -0.6122 2.3988 -0.6743 O 0 0 0 0 0 0 9.8429 -4.3678 2.7692 O 0 0 0 0 0 0 6.6070 -9.7710 -1.6470 H 0 0 0 0 0 0 7.2975 -10.5088 -0.2023 H 0 0 0 0 0 0 5.5507 -10.4222 -0.3976 H 0 0 0 0 0 0 6.3086 -8.6736 1.2040 H 0 0 0 0 0 0 5.6098 -7.9528 -0.2271 H 0 0 0 0 0 0 7.9160 -7.5194 -1.1437 H 0 0 0 0 0 0 8.6150 -8.3531 0.2197 H 0 0 0 0 0 0 9.7996 -6.6372 1.4374 H 0 0 0 0 0 0 6.2229 -1.6296 1.9199 H 0 0 0 0 0 0 5.4778 -2.5018 3.2437 H 0 0 0 0 0 0 4.0104 -1.4857 0.2301 H 0 0 0 0 0 0 2.4776 1.1668 2.4087 H 0 0 0 0 0 0 0.6276 2.5755 1.6307 H 0 0 0 0 0 0 2.3049 -1.0719 -1.3008 H 0 0 0 0 0 0 -1.1926 0.8306 -3.5909 H 0 0 0 0 0 0 -1.7093 0.3361 -1.9870 H 0 0 0 0 0 0 -0.1199 2.9021 -2.6172 H 0 0 0 0 0 0 -1.8385 2.8455 -2.2601 H 0 0 0 0 0 0 5.8964 -5.9682 0.1313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 33 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 2 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC02504066 > -9.68937 > 0.000111556 > 1 > ZINC02504066-391 $$$$ ZINC02504066 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.1375 -9.6526 -1.3473 C 0 0 0 0 0 0 6.9095 -8.5288 -0.3267 C 0 0 0 0 0 0 7.9479 -7.4015 -0.4336 C 0 0 0 0 0 0 7.7080 -6.3089 0.5904 C 0 0 0 0 0 0 8.4374 -6.2493 1.7880 C 0 0 0 0 0 0 8.1060 -5.2070 2.6606 C 0 0 0 0 0 0 7.1478 -4.3222 2.3692 N 0 0 0 0 0 0 6.5245 -4.4814 1.2111 C 0 0 0 0 0 0 6.7439 -5.4223 0.3063 N 0 0 0 0 0 0 5.2372 -3.3286 0.7974 S 0 0 0 0 0 0 5.3739 -2.1299 2.1673 C 0 0 0 0 0 0 4.4107 -0.9490 2.0781 C 0 0 0 0 0 0 4.5222 -0.0297 2.8852 O 0 0 0 0 0 0 3.4918 -0.9953 1.0971 N 0 0 0 0 0 0 2.4708 -0.0688 0.7485 C 0 0 0 0 0 0 2.0338 0.9794 1.5943 C 0 0 0 0 0 0 1.0093 1.8502 1.1760 C 0 0 0 0 0 0 0.4055 1.6873 -0.0838 C 0 0 0 0 0 0 0.8146 0.6201 -0.9239 C 0 0 0 0 0 0 1.8473 -0.2409 -0.5062 C 0 0 0 0 0 0 0.2272 0.4094 -2.1511 O 0 0 0 0 0 0 -1.0113 1.0869 -2.3339 C 0 0 0 0 0 0 -0.8750 2.5429 -1.8619 C 0 0 0 0 0 0 -0.5819 2.5646 -0.4696 O 0 0 0 0 0 0 8.7626 -5.0738 3.8429 O 0 0 0 0 0 0 7.0839 -9.2748 -2.3690 H 0 0 0 0 0 0 8.1134 -10.1201 -1.2126 H 0 0 0 0 0 0 6.3805 -10.4306 -1.2434 H 0 0 0 0 0 0 6.9285 -8.9442 0.6814 H 0 0 0 0 0 0 5.9114 -8.1101 -0.4659 H 0 0 0 0 0 0 7.9172 -6.9582 -1.4300 H 0 0 0 0 0 0 8.9541 -7.8012 -0.3053 H 0 0 0 0 0 0 9.2038 -6.9763 2.0100 H 0 0 0 0 0 0 6.3920 -1.7405 2.1985 H 0 0 0 0 0 0 5.1998 -2.6440 3.1129 H 0 0 0 0 0 0 3.5894 -1.8034 0.4980 H 0 0 0 0 0 0 2.4654 1.1376 2.5709 H 0 0 0 0 0 0 0.6893 2.6527 1.8236 H 0 0 0 0 0 0 2.1525 -1.0408 -1.1644 H 0 0 0 0 0 0 -1.2797 1.0530 -3.3899 H 0 0 0 0 0 0 -1.7999 0.5728 -1.7827 H 0 0 0 0 0 0 -0.0882 3.0583 -2.4147 H 0 0 0 0 0 0 -1.8029 3.0879 -2.0360 H 0 0 0 0 0 0 9.4218 -5.7328 3.9736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 33 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02504066 > -129.594 > 0.00015895 > 1 > ZINC02504066-392 $$$$ ZINC02535918 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 2.5200 5.9094 0.0509 C 0 0 0 0 0 0 2.5102 4.3689 0.0328 C 0 0 0 0 0 0 1.1179 3.6677 0.0172 C 0 0 0 0 0 0 0.3425 4.1117 -1.2428 C 0 0 0 0 0 0 0.3292 4.0821 1.2792 C 0 0 0 0 0 0 1.2467 2.1282 -0.0001 C 0 0 0 0 0 0 0.0780 1.3306 -0.0157 C 0 0 0 0 0 0 0.1536 -0.0746 -0.0317 C 0 0 0 0 0 0 1.3973 -0.7305 -0.0328 C 0 0 0 0 0 0 2.5745 0.0553 -0.0173 C 0 0 0 0 0 0 2.4977 1.4619 -0.0013 C 0 0 0 0 0 0 1.3755 -2.1084 -0.0490 O 0 0 0 0 0 0 2.5958 -2.7792 -0.0511 C 0 0 0 0 0 0 2.3361 -4.2062 -0.0688 N 0 0 0 0 0 0 1.1235 -4.8682 -0.0738 C 0 0 0 0 0 0 1.4196 -6.1972 -0.0909 C 0 0 0 0 0 0 2.8449 -6.2841 -0.0953 C 0 0 0 0 0 0 3.3860 -5.0637 -0.0820 N 0 0 0 0 0 0 3.6089 -7.5833 -0.1133 C 0 0 0 0 0 0 3.0750 -8.6918 -0.1487 O 0 0 0 0 0 0 4.9378 -7.4216 -0.0858 N 0 0 0 0 0 0 5.8084 -8.5145 -0.0859 N 0 0 0 0 0 0 0.2487 -7.4692 -0.1026 Cl 0 0 0 0 0 0 3.5462 6.2773 0.0606 H 0 0 0 0 0 0 2.0415 6.3359 -0.8297 H 0 0 0 0 0 0 2.0321 6.3152 0.9362 H 0 0 0 0 0 0 3.0718 4.0332 0.9058 H 0 0 0 0 0 0 3.0811 4.0536 -0.8418 H 0 0 0 0 0 0 -0.6426 3.6506 -1.3045 H 0 0 0 0 0 0 0.1741 5.1874 -1.2646 H 0 0 0 0 0 0 0.8830 3.8424 -2.1509 H 0 0 0 0 0 0 0.8602 3.7914 2.1863 H 0 0 0 0 0 0 0.1605 5.1571 1.3244 H 0 0 0 0 0 0 -0.6564 3.6198 1.3196 H 0 0 0 0 0 0 -0.8985 1.7905 -0.0154 H 0 0 0 0 0 0 -0.7559 -0.6570 -0.0433 H 0 0 0 0 0 0 3.5560 -0.3926 -0.0173 H 0 0 0 0 0 0 3.4296 2.0040 0.0100 H 0 0 0 0 0 0 3.1737 -2.5280 -0.9422 H 0 0 0 0 0 0 3.1653 -2.5491 0.8511 H 0 0 0 0 0 0 0.1766 -4.3485 -0.0647 H 0 0 0 0 0 0 5.3008 -6.4775 -0.0472 H 0 0 0 0 0 0 5.3059 -9.3109 0.3088 H 0 0 0 0 0 0 6.0361 -8.7564 -1.0487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC02535918 > 31.1758 > 8.23449e-05 > 1 > ZINC02535918-393 $$$$ ZINC02535932 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.2126 -2.1531 0.0007 C 0 0 0 0 0 0 1.2618 -0.6345 -0.0102 C 0 0 0 0 0 0 0.0598 0.0765 0.1951 C 0 0 0 0 0 0 0.0279 1.4834 0.1984 C 0 0 0 0 0 0 1.2363 2.1893 -0.0102 C 0 0 0 0 0 0 2.4392 1.4895 -0.2156 C 0 0 0 0 0 0 2.4719 0.0777 -0.2191 C 0 0 0 0 0 0 3.8103 -0.6277 -0.4478 C 0 0 0 0 0 0 4.3840 -0.3050 -1.8361 C 0 0 0 0 0 0 4.8137 -0.3017 0.6692 C 0 0 0 0 0 0 -1.1981 2.0773 0.4080 O 0 0 0 0 0 0 -1.2554 3.4686 0.4147 C 0 0 0 0 0 0 -2.6291 3.8708 0.6501 N 0 0 0 0 0 0 -3.7430 3.0790 0.8526 C 0 0 0 0 0 0 -4.7874 3.9351 1.0269 C 0 0 0 0 0 0 -4.2420 5.2504 0.9189 C 0 0 0 0 0 0 -2.9281 5.1925 0.6895 N 0 0 0 0 0 0 -5.0559 6.5124 1.0489 C 0 0 0 0 0 0 -6.2721 6.5272 1.2376 O 0 0 0 0 0 0 -4.3275 7.6308 0.9401 N 0 0 0 0 0 0 -4.9098 8.8966 1.0453 N 0 0 0 0 0 0 -6.4217 3.4520 1.3183 Cl 0 0 0 0 0 0 1.5480 -2.5534 -0.9564 H 0 0 0 0 0 0 1.8484 -2.5506 0.7921 H 0 0 0 0 0 0 0.2007 -2.5195 0.1751 H 0 0 0 0 0 0 -0.8634 -0.4612 0.3545 H 0 0 0 0 0 0 1.2734 3.2674 -0.0181 H 0 0 0 0 0 0 3.3486 2.0503 -0.3726 H 0 0 0 0 0 0 3.6675 -1.7059 -0.4219 H 0 0 0 0 0 0 3.6789 -0.5820 -2.6206 H 0 0 0 0 0 0 4.6047 0.7563 -1.9491 H 0 0 0 0 0 0 5.3083 -0.8543 -2.0165 H 0 0 0 0 0 0 4.4105 -0.5765 1.6445 H 0 0 0 0 0 0 5.7455 -0.8509 0.5327 H 0 0 0 0 0 0 5.0589 0.7599 0.6995 H 0 0 0 0 0 0 -0.6396 3.8772 1.2177 H 0 0 0 0 0 0 -0.9434 3.8730 -0.5498 H 0 0 0 0 0 0 -3.6970 1.9998 0.8554 H 0 0 0 0 0 0 -3.3303 7.5360 0.7952 H 0 0 0 0 0 0 -5.1976 9.2067 0.1188 H 0 0 0 0 0 0 -5.7597 8.8013 1.6031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC02535932 > 28.988 > 7.08666e-05 > 1 > ZINC02535932-394 $$$$ ZINC02535933 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -8.4418 9.7752 1.3659 C 0 0 0 0 0 0 -7.5441 9.7718 0.1129 C 0 0 0 0 0 0 -6.6874 11.0561 0.1456 C 0 0 0 0 0 0 -8.4268 9.8294 -1.1494 C 0 0 0 0 0 0 -6.6975 8.4860 0.0903 C 0 0 0 0 0 0 -7.3416 7.2280 0.0593 C 0 0 0 0 0 0 -6.5988 6.0328 0.0381 C 0 0 0 0 0 0 -5.1924 6.0568 0.0471 C 0 0 0 0 0 0 -4.5376 7.3120 0.0780 C 0 0 0 0 0 0 -5.2818 8.5079 0.0992 C 0 0 0 0 0 0 -4.5485 4.8384 0.0248 O 0 0 0 0 0 0 -3.1560 4.8373 0.0325 C 0 0 0 0 0 0 -2.6972 3.4615 0.0060 N 0 0 0 0 0 0 -3.4418 2.2979 -0.0144 C 0 0 0 0 0 0 -2.5429 1.2753 -0.0341 C 0 0 0 0 0 0 -1.2515 1.8847 -0.0242 C 0 0 0 0 0 0 -1.3642 3.2147 -0.0000 N 0 0 0 0 0 0 0.0433 1.1132 -0.0397 C 0 0 0 0 0 0 0.1088 -0.1151 -0.0854 O 0 0 0 0 0 0 1.1304 1.8939 0.0022 N 0 0 0 0 0 0 2.4193 1.3544 0.0065 N 0 0 0 0 0 0 -2.9575 -0.4029 -0.0633 Cl 0 0 0 0 0 0 -7.8446 9.7150 2.2765 H 0 0 0 0 0 0 -9.0399 10.6851 1.4259 H 0 0 0 0 0 0 -9.1368 8.9358 1.3769 H 0 0 0 0 0 0 -6.0452 11.1350 -0.7324 H 0 0 0 0 0 0 -7.3135 11.9490 0.1611 H 0 0 0 0 0 0 -6.0558 11.0970 1.0338 H 0 0 0 0 0 0 -9.1214 8.9914 -1.2049 H 0 0 0 0 0 0 -9.0244 10.7411 -1.1773 H 0 0 0 0 0 0 -7.8188 9.8082 -2.0546 H 0 0 0 0 0 0 -8.4194 7.1670 0.0516 H 0 0 0 0 0 0 -7.1154 5.0846 0.0146 H 0 0 0 0 0 0 -3.4617 7.3913 0.0863 H 0 0 0 0 0 0 -4.7334 9.4364 0.1226 H 0 0 0 0 0 0 -2.7738 5.3051 0.9414 H 0 0 0 0 0 0 -2.7639 5.3432 -0.8516 H 0 0 0 0 0 0 -4.5220 2.2981 -0.0129 H 0 0 0 0 0 0 0.9943 2.8958 0.0486 H 0 0 0 0 0 0 2.3591 0.4111 0.3925 H 0 0 0 0 0 0 2.7421 1.2603 -0.9549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC02535933 > 27.6485 > 0.000194302 > 1 > ZINC02535933-395 $$$$ ZINC02551803 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.1335 -3.8196 3.7029 C 0 0 0 0 0 0 -5.9534 -4.2306 4.7736 C 0 0 0 0 0 0 -7.1579 -4.9122 4.5222 C 0 0 0 0 0 0 -7.5428 -5.1876 3.1980 C 0 0 0 0 0 0 -6.7249 -4.7783 2.1258 C 0 0 0 0 0 0 -5.5167 -4.0822 2.3643 C 0 0 0 0 0 0 -4.6731 -3.6787 1.2009 C 0 0 0 0 0 0 -4.8537 -4.1172 0.0651 O 0 0 0 0 0 0 -3.5252 -2.6948 1.4630 C 0 0 0 0 0 0 -3.0753 -1.9171 0.2078 C 0 0 1 0 0 0 -3.1431 -2.5123 -0.7034 H 0 0 0 0 0 0 -3.8917 -0.6408 0.0226 C 0 0 0 0 0 0 -5.1187 -0.6459 0.0206 O 0 0 0 0 0 0 -3.1657 0.4696 -0.1095 N 0 0 0 0 0 0 -1.7987 0.3861 0.0150 C 0 0 0 0 0 0 -1.0878 1.4549 -0.1000 N 0 0 0 0 0 0 0.2313 1.1851 0.0563 N 0 0 0 0 0 0 1.2034 2.1835 -0.0207 C 0 0 0 0 0 0 0.9394 3.4856 -0.2526 C 0 0 0 0 0 0 2.0062 4.5632 -0.3470 C 0 0 0 0 0 0 3.3804 4.0817 0.1518 C 0 0 0 0 0 0 3.6822 2.6570 -0.3334 C 0 0 0 0 0 0 2.6200 1.6640 0.1703 C 0 0 0 0 0 0 -1.3715 -1.3474 0.3490 S 0 0 0 0 0 0 -7.9413 -5.3057 5.5529 F 0 0 0 0 0 0 -4.2100 -3.3112 3.9354 H 0 0 0 0 0 0 -5.6610 -4.0282 5.7935 H 0 0 0 0 0 0 -8.4664 -5.7141 3.0076 H 0 0 0 0 0 0 -7.0339 -4.9983 1.1128 H 0 0 0 0 0 0 -2.6896 -3.2687 1.8616 H 0 0 0 0 0 0 -3.8257 -1.9880 2.2361 H 0 0 0 0 0 0 -3.6117 1.3604 -0.2543 H 0 0 0 0 0 0 0.4884 0.2164 0.2268 H 0 0 0 0 0 0 -0.0779 3.8154 -0.4058 H 0 0 0 0 0 0 1.6870 5.4362 0.2229 H 0 0 0 0 0 0 2.0731 4.8730 -1.3903 H 0 0 0 0 0 0 3.3972 4.0986 1.2426 H 0 0 0 0 0 0 4.1591 4.7706 -0.1777 H 0 0 0 0 0 0 4.6724 2.3445 -0.0006 H 0 0 0 0 0 0 3.7041 2.6450 -1.4241 H 0 0 0 0 0 0 2.7681 1.4940 1.2374 H 0 0 0 0 0 0 2.7446 0.7003 -0.3252 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 24 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 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC02551803 > 10_S_24_12_9_11 > -23.6464 > 9.33726e-05 > 1 > 10_S_24_12_9_11 > 10_S_24_12_9_11 > ZINC02551803-396 $$$$ ZINC02568517 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.6949 1.5539 -5.3782 C 0 0 0 0 0 0 -5.9769 1.0792 -4.1162 C 0 0 0 0 0 0 -6.5754 0.0585 -3.3463 C 0 0 0 0 0 0 -5.9480 -0.4082 -2.1833 C 0 0 0 0 0 0 -4.7217 0.1380 -1.7756 C 0 0 0 0 0 0 -4.1038 1.1674 -2.5293 C 0 0 0 0 0 0 -4.7347 1.6428 -3.7152 C 0 0 0 0 0 0 -4.1719 2.6120 -4.4684 N 0 0 0 0 0 0 -2.9999 3.1664 -4.1194 C 0 0 0 0 0 0 -2.3104 2.7545 -2.9705 C 0 0 0 0 0 0 -2.8575 1.7445 -2.1527 C 0 0 0 0 0 0 -2.1040 1.3493 -0.9133 C 0 0 0 0 0 0 -2.6491 1.2375 0.1838 O 0 0 0 0 0 0 -0.7986 1.1186 -1.1040 N 0 0 0 0 0 0 0.0318 0.7594 -0.0414 N 0 0 0 0 0 0 -2.4877 4.2277 -5.0149 C 0 0 0 0 0 0 -1.0998 4.4192 -5.2018 C 0 0 0 0 0 0 -0.6079 5.4359 -6.0449 C 0 0 0 0 0 0 -1.5022 6.2952 -6.7274 C 0 0 0 0 0 0 -2.8851 6.1087 -6.5460 C 0 0 0 0 0 0 -3.3707 5.0905 -5.7030 C 0 0 0 0 0 0 -1.1133 7.3139 -7.5688 O 0 0 0 0 0 0 0.2764 7.5191 -7.7756 C 0 0 0 0 0 0 -8.0847 -0.6449 -3.8105 Cl 0 0 0 0 0 0 -6.8176 0.7227 -6.0726 H 0 0 0 0 0 0 -7.6843 1.9340 -5.1237 H 0 0 0 0 0 0 -6.1721 2.3467 -5.9118 H 0 0 0 0 0 0 -6.4165 -1.1893 -1.6004 H 0 0 0 0 0 0 -4.2802 -0.2523 -0.8710 H 0 0 0 0 0 0 -1.3919 3.2508 -2.6918 H 0 0 0 0 0 0 -0.4069 1.2103 -2.0300 H 0 0 0 0 0 0 -0.3858 1.1243 0.8161 H 0 0 0 0 0 0 0.0415 -0.2556 0.0447 H 0 0 0 0 0 0 -0.3958 3.7709 -4.7033 H 0 0 0 0 0 0 0.4611 5.5340 -6.1531 H 0 0 0 0 0 0 -3.5816 6.7544 -7.0605 H 0 0 0 0 0 0 -4.4373 4.9687 -5.5807 H 0 0 0 0 0 0 0.7854 7.7694 -6.8439 H 0 0 0 0 0 0 0.7468 6.6416 -8.2214 H 0 0 0 0 0 0 0.4182 8.3533 -8.4626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 16 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 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02568517 > -16.6522 > 0.000117047 > 1 > ZINC02568517-397 $$$$ ZINC02568525 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.8195 -0.7037 0.9068 C 0 0 0 0 0 0 2.4254 -0.3144 0.4122 C 0 0 0 0 0 0 2.2983 1.0969 0.5023 O 0 0 0 0 0 0 1.1150 1.6760 0.0981 C 0 0 0 0 0 0 -0.0002 0.9545 -0.3920 C 0 0 0 0 0 0 -1.1674 1.6368 -0.7807 C 0 0 0 0 0 0 -1.2326 3.0394 -0.6821 C 0 0 0 0 0 0 -0.1346 3.7841 -0.1957 C 0 0 0 0 0 0 1.0295 3.0792 0.1881 C 0 0 0 0 0 0 -0.2038 5.2564 -0.0797 C 0 0 0 0 0 0 -1.3933 5.9302 0.2300 C 0 0 0 0 0 0 -1.3917 7.3363 0.3353 C 0 0 0 0 0 0 -0.1682 8.0317 0.1163 C 0 0 0 0 0 0 -0.0752 9.4444 0.1871 C 0 0 0 0 0 0 1.1480 10.0923 -0.0420 C 0 0 0 0 0 0 2.2947 9.3460 -0.3460 C 0 0 0 0 0 0 2.2263 7.9382 -0.4246 C 0 0 0 0 0 0 0.9933 7.2680 -0.1970 C 0 0 0 0 0 0 0.9427 5.9220 -0.2906 N 0 0 0 0 0 0 3.5003 7.1650 -0.7606 C 0 0 0 0 0 0 3.7785 10.1877 -0.6252 Cl 0 0 0 0 0 0 -2.6797 8.0223 0.6965 C 0 0 0 0 0 0 -2.7454 8.8893 1.5668 O 0 0 0 0 0 0 -3.7427 7.6218 -0.0129 N 0 0 0 0 0 0 -5.0092 8.1587 0.2226 N 0 0 0 0 0 0 4.5932 -0.2309 0.3015 H 0 0 0 0 0 0 3.9668 -0.3920 1.9410 H 0 0 0 0 0 0 3.9655 -1.7826 0.8565 H 0 0 0 0 0 0 1.6683 -0.8051 1.0259 H 0 0 0 0 0 0 2.2973 -0.6435 -0.6202 H 0 0 0 0 0 0 0.0154 -0.1209 -0.4809 H 0 0 0 0 0 0 -2.0138 1.0818 -1.1583 H 0 0 0 0 0 0 -2.1323 3.5464 -0.9961 H 0 0 0 0 0 0 1.8801 3.6301 0.5627 H 0 0 0 0 0 0 -2.2895 5.3629 0.4368 H 0 0 0 0 0 0 -0.9286 10.0627 0.4215 H 0 0 0 0 0 0 1.2126 11.1700 0.0176 H 0 0 0 0 0 0 3.8446 7.4314 -1.7598 H 0 0 0 0 0 0 4.2887 7.4147 -0.0504 H 0 0 0 0 0 0 3.3789 6.0827 -0.7347 H 0 0 0 0 0 0 -3.6280 6.9167 -0.7263 H 0 0 0 0 0 0 -5.0328 8.4859 1.1896 H 0 0 0 0 0 0 -5.1381 8.9781 -0.3687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02568525 > -20.9032 > 5.41602e-05 > 1 > ZINC02568525-398 $$$$ ZINC02595251 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 13.9510 -2.1097 -0.7819 C 0 0 0 0 0 0 12.4374 -2.3681 -0.7770 C 0 0 1 0 0 0 12.1606 -2.7592 -1.7576 H 0 0 0 0 0 0 12.0448 -3.4352 0.2662 C 0 0 0 0 0 0 10.5374 -3.7638 0.2518 C 0 0 0 0 0 0 9.6652 -2.5350 0.1423 C 0 0 0 0 0 0 10.2022 -1.3352 -0.2476 C 0 0 0 0 0 0 8.9933 -0.1018 -0.4146 S 0 0 0 0 0 0 7.7241 -1.1987 0.0895 C 0 0 0 0 0 0 8.2399 -2.4568 0.3401 C 0 0 0 0 0 0 7.3563 -3.6004 0.7283 C 0 0 0 0 0 0 6.2689 -3.8156 0.2001 O 0 0 0 0 0 0 7.7757 -4.3296 1.7538 N 0 0 0 0 0 0 6.4081 -0.8491 0.1167 N 0 0 0 0 0 0 5.8002 0.2125 0.7153 C 0 0 0 0 0 0 6.5490 1.2790 1.7738 S 0 0 0 0 0 0 4.4955 0.1907 0.3266 N 0 0 0 0 0 0 3.4430 0.9789 0.6251 C 0 0 0 0 0 0 3.4261 1.9515 1.3782 O 0 0 0 0 0 0 2.2022 0.5686 -0.0633 C 0 0 0 0 0 0 0.9430 1.1031 -0.0243 C 0 0 0 0 0 0 0.1332 0.3071 -0.8824 C 0 0 0 0 0 0 0.9561 -0.6596 -1.3863 C 0 0 0 0 0 0 2.2200 -0.5159 -0.8987 O 0 0 0 0 0 0 11.6393 -1.0687 -0.5518 C 0 0 0 0 0 0 14.5066 -3.0238 -0.9932 H 0 0 0 0 0 0 14.2211 -1.3785 -1.5446 H 0 0 0 0 0 0 14.2935 -1.7272 0.1803 H 0 0 0 0 0 0 12.3107 -3.0611 1.2561 H 0 0 0 0 0 0 12.6215 -4.3494 0.1213 H 0 0 0 0 0 0 10.3093 -4.3415 1.1453 H 0 0 0 0 0 0 10.3291 -4.4209 -0.5935 H 0 0 0 0 0 0 8.6214 -4.0647 2.2315 H 0 0 0 0 0 0 7.1875 -5.0780 2.0812 H 0 0 0 0 0 0 5.8065 -1.5678 -0.2601 H 0 0 0 0 0 0 4.2272 -0.5301 -0.3217 H 0 0 0 0 0 0 0.6528 1.9663 0.5582 H 0 0 0 0 0 0 -0.9182 0.4274 -1.1024 H 0 0 0 0 0 0 0.8116 -1.4855 -2.0691 H 0 0 0 0 0 0 11.7231 -0.4220 -1.4263 H 0 0 0 0 0 0 12.0682 -0.5109 0.2817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC02595251 > 2_S_25_4_1_3 > 4.05155 > 8.27289e-05 > 1 > 2_S_25_4_1_3 > 2_S_25_4_1_3 > ZINC02595251-399 $$$$ ZINC02604103 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.1547 7.7727 2.5143 C 0 0 0 0 0 0 0.7056 7.4450 2.1266 C 0 0 0 0 0 0 0.6273 6.7764 0.7426 C 0 0 0 0 0 0 -0.8219 6.4195 0.3693 C 0 0 0 0 0 0 -1.4107 6.1844 2.7679 C 0 0 0 0 0 0 0.0305 6.5403 3.1729 C 0 0 0 0 0 0 -2.7593 4.9959 1.0343 C 0 0 0 0 0 0 -2.5341 3.5137 0.8024 C 0 0 0 0 0 0 -3.6153 2.7749 0.3543 N 0 0 0 0 0 0 -4.5306 3.1631 0.1795 H 0 0 0 0 0 0 -3.4996 1.4200 0.1143 C 0 0 0 0 0 0 -4.5737 0.8377 -0.3085 N 0 0 0 0 0 0 -4.5568 -0.5376 -0.5630 C 0 0 0 0 0 0 -4.8072 -0.9923 -1.8754 C 0 0 0 0 0 0 -4.8262 -2.3715 -2.1610 C 0 0 0 0 0 0 -4.6075 -3.3076 -1.1334 C 0 0 0 0 0 0 -4.3761 -2.8646 0.1818 C 0 0 0 0 0 0 -4.3573 -1.4859 0.4687 C 0 0 0 0 0 0 -4.6276 -4.9955 -1.4843 Cl 0 0 0 0 0 0 -2.2372 0.8385 0.3501 N 0 0 0 0 0 0 -1.2792 1.6050 0.7703 C 0 0 0 0 0 0 -1.3640 2.9868 1.0230 N 0 0 0 0 0 0 -0.0748 1.0044 0.9853 N 0 0 0 0 0 0 2.6192 8.4384 1.7852 H 0 0 0 0 0 0 2.2025 8.2734 3.4825 H 0 0 0 0 0 0 2.7707 6.8746 2.5782 H 0 0 0 0 0 0 0.1583 8.3891 2.0839 H 0 0 0 0 0 0 1.2441 5.8756 0.7285 H 0 0 0 0 0 0 1.0473 7.4401 -0.0156 H 0 0 0 0 0 0 -0.8271 5.8916 -0.5864 H 0 0 0 0 0 0 -1.4084 7.3301 0.2334 H 0 0 0 0 0 0 -2.0365 7.0787 2.7837 H 0 0 0 0 0 0 -1.8273 5.4908 3.5009 H 0 0 0 0 0 0 0.6127 5.6262 3.3053 H 0 0 0 0 0 0 0.0250 7.0364 4.1454 H 0 0 0 0 0 0 -3.1559 5.4634 0.1311 H 0 0 0 0 0 0 -3.5003 5.1298 1.8246 H 0 0 0 0 0 0 -4.9832 -0.2858 -2.6732 H 0 0 0 0 0 0 -5.0114 -2.7146 -3.1683 H 0 0 0 0 0 0 -4.2152 -3.5852 0.9700 H 0 0 0 0 0 0 -4.1810 -1.1621 1.4839 H 0 0 0 0 0 0 0.0500 0.0164 0.8158 H 0 0 0 0 0 0 0.7586 1.4630 1.3114 H 0 0 0 0 0 0 -1.4470 5.5708 1.4159 N 0 3 0 0 0 0 -0.9033 4.7044 1.4570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 44 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 44 1 0 0 0 8 22 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC02604103 > -53.5389 > 0.000142247 > 1 > ZINC02604103-400 $$$$ ZINC02607001 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.8930 0.4314 -3.6171 C 0 0 0 0 0 0 -0.2580 1.4335 -2.6461 C 0 0 0 0 0 0 -0.8807 1.3692 -1.2438 C 0 0 0 0 0 0 -0.2466 2.3718 -0.2692 C 0 0 0 0 0 0 -0.8716 2.2957 1.1103 C 0 0 0 0 0 0 -1.9916 3.0896 1.4270 C 0 0 0 0 0 0 -2.5729 3.0148 2.7072 C 0 0 0 0 0 0 -2.0412 2.1514 3.6890 C 0 0 0 0 0 0 -0.9228 1.3468 3.3620 C 0 0 0 0 0 0 -0.3424 1.4224 2.0812 C 0 0 0 0 0 0 -2.6970 2.1249 4.9501 N 0 0 0 0 0 0 -2.2825 1.6283 6.1303 C 0 0 0 0 0 0 -1.1960 1.0864 6.3147 O 0 0 0 0 0 0 -3.2405 1.7588 7.3168 C 0 0 0 0 0 0 -4.6993 2.8170 7.0246 S 0 0 0 0 0 0 -5.5122 2.6926 8.6240 C 0 0 0 0 0 0 -6.7944 3.4605 8.7666 C 0 0 0 0 0 0 -7.2732 4.1355 7.8555 O 0 0 0 0 0 0 -7.3949 3.3599 9.9720 N 0 0 0 0 0 0 -8.2555 3.8629 10.0998 H 0 0 0 0 0 0 -6.9412 2.6429 11.0212 C 0 0 0 0 0 0 -7.5330 2.5915 12.0906 O 0 0 0 0 0 0 -5.7793 1.9833 10.7991 N 0 0 0 0 0 0 -5.3900 1.4291 11.5502 H 0 0 0 0 0 0 -5.0575 1.9962 9.6184 N 0 0 0 0 0 0 -1.9605 0.6190 -3.7372 H 0 0 0 0 0 0 -0.4321 0.4988 -4.6030 H 0 0 0 0 0 0 -0.7707 -0.5931 -3.2639 H 0 0 0 0 0 0 -0.3650 2.4414 -3.0494 H 0 0 0 0 0 0 0.8136 1.2403 -2.5808 H 0 0 0 0 0 0 -0.7735 0.3601 -0.8431 H 0 0 0 0 0 0 -1.9526 1.5603 -1.3115 H 0 0 0 0 0 0 0.8254 2.1875 -0.1851 H 0 0 0 0 0 0 -0.3519 3.3875 -0.6529 H 0 0 0 0 0 0 -2.4101 3.7573 0.6880 H 0 0 0 0 0 0 -3.4308 3.6334 2.9266 H 0 0 0 0 0 0 -0.4939 0.6566 4.0723 H 0 0 0 0 0 0 0.5104 0.8014 1.8480 H 0 0 0 0 0 0 -3.5920 2.5888 4.9860 H 0 0 0 0 0 0 -3.5715 0.7573 7.5931 H 0 0 0 0 0 0 -2.6772 2.1540 8.1630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 M END > ZINC02607001 > -6.73671 > 9.91133e-05 > 1 > ZINC02607001-401 $$$$ ZINC02616973 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.7126 0.2818 1.4629 C 0 0 0 0 0 0 2.6299 0.9451 0.2106 O 0 0 0 0 0 0 1.8145 2.0510 0.1127 C 0 0 0 0 0 0 0.7859 2.3381 1.0446 C 0 0 0 0 0 0 -0.0050 3.4947 0.9058 C 0 0 0 0 0 0 0.2250 4.3808 -0.1616 C 0 0 0 0 0 0 1.2407 4.1023 -1.0941 C 0 0 0 0 0 0 2.0233 2.9373 -0.9745 C 0 0 0 0 0 0 3.0128 2.7371 -1.9064 O 0 0 0 0 0 0 2.9492 1.5160 -2.6456 C 0 0 0 0 0 0 4.3021 0.8003 -2.5865 C 0 0 0 0 0 0 4.6615 0.1136 -3.5423 O 0 0 0 0 0 0 5.0163 0.9923 -1.4642 N 0 0 0 0 0 0 6.2283 0.4933 -1.0949 C 0 0 0 0 0 0 6.9763 0.9099 0.0005 C 0 0 0 0 0 0 8.1878 0.1581 0.1371 C 0 0 0 0 0 0 8.3593 -0.7683 -0.8220 C 0 0 0 0 0 0 7.0561 -0.8145 -1.9543 S 0 0 0 0 0 0 9.5815 -1.5836 -0.7088 C 0 0 0 0 0 0 10.1453 -1.1286 0.6612 C 0 0 0 0 0 0 9.3225 0.1154 1.1061 C 0 0 0 0 0 0 6.5479 1.9872 0.9450 C 0 0 0 0 0 0 5.3801 2.2031 1.2484 O 0 0 0 0 0 0 7.5225 2.7664 1.3964 N 0 0 0 0 0 0 1.7958 -0.2649 1.6848 H 0 0 0 0 0 0 3.5288 -0.4399 1.4297 H 0 0 0 0 0 0 2.9252 0.9802 2.2738 H 0 0 0 0 0 0 0.5851 1.6820 1.8771 H 0 0 0 0 0 0 -0.7851 3.7042 1.6232 H 0 0 0 0 0 0 -0.3747 5.2734 -0.2658 H 0 0 0 0 0 0 1.4217 4.7834 -1.9124 H 0 0 0 0 0 0 2.1652 0.8378 -2.3055 H 0 0 0 0 0 0 2.7217 1.7570 -3.6843 H 0 0 0 0 0 0 4.5566 1.5956 -0.7894 H 0 0 0 0 0 0 9.3582 -2.6509 -0.7316 H 0 0 0 0 0 0 10.2687 -1.3530 -1.5235 H 0 0 0 0 0 0 9.9855 -1.9294 1.3846 H 0 0 0 0 0 0 11.2181 -0.9360 0.6299 H 0 0 0 0 0 0 8.9770 0.0197 2.1362 H 0 0 0 0 0 0 9.9295 1.0178 1.0339 H 0 0 0 0 0 0 8.4628 2.6159 1.0733 H 0 0 0 0 0 0 7.2747 3.5331 1.9997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02616973 > 16.3536 > 5.91625e-05 > 1 > ZINC02616973-402 $$$$ ZINC02622181 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.4737 1.9862 -1.1275 C 0 0 0 0 0 0 1.4323 1.1177 -0.6085 N 0 0 0 0 0 0 1.7021 -0.2607 -0.5080 C 0 0 0 0 0 0 2.7761 -0.7189 -0.9158 O 0 0 0 0 0 0 0.6012 -1.0680 0.0604 C 0 0 0 0 0 0 -0.6080 -0.4992 0.3790 C 0 0 0 0 0 0 -0.8337 0.8666 0.1856 N 0 0 0 0 0 0 0.2006 1.7129 -0.2873 C 0 0 0 0 0 0 0.0218 2.9222 -0.4532 O 0 0 0 0 0 0 -2.0699 1.5492 0.5377 C 0 0 0 0 0 0 -2.0273 2.3475 1.8353 C 0 0 0 0 0 0 -2.6853 3.5929 1.9120 C 0 0 0 0 0 0 -2.6622 4.3358 3.1084 C 0 0 0 0 0 0 -1.9843 3.8351 4.2363 C 0 0 0 0 0 0 -1.3296 2.5906 4.1673 C 0 0 0 0 0 0 -1.3519 1.8476 2.9712 C 0 0 0 0 0 0 -1.6668 -1.2470 0.8910 N 0 0 0 0 0 0 0.9257 -2.5032 0.2494 C 0 0 0 0 0 0 0.8522 -3.1517 1.8031 S 0 0 0 0 0 0 1.2846 -3.1127 -0.9215 N 0 0 0 0 0 0 1.4718 -4.4089 -1.2377 C 0 0 0 0 0 0 1.2039 -5.3692 -0.5179 O 0 0 0 0 0 0 2.0155 -4.5963 -2.6185 C 0 0 0 0 0 0 1.5162 -5.7874 -3.4121 C 0 0 0 0 0 0 2.9190 -5.7895 -2.8581 C 0 0 0 0 0 0 3.4566 1.5519 -0.9407 H 0 0 0 0 0 0 2.2855 2.1054 -2.1950 H 0 0 0 0 0 0 2.4311 2.9443 -0.6061 H 0 0 0 0 0 0 -2.3190 2.1924 -0.3094 H 0 0 0 0 0 0 -2.8758 0.8198 0.5713 H 0 0 0 0 0 0 -3.2041 3.9881 1.0506 H 0 0 0 0 0 0 -3.1629 5.2918 3.1598 H 0 0 0 0 0 0 -1.9654 4.4059 5.1534 H 0 0 0 0 0 0 -0.8091 2.2057 5.0324 H 0 0 0 0 0 0 -0.8465 0.8937 2.9339 H 0 0 0 0 0 0 -2.4106 -0.7669 1.3786 H 0 0 0 0 0 0 -1.4406 -2.1370 1.3288 H 0 0 0 0 0 0 1.4815 -2.4802 -1.6799 H 0 0 0 0 0 0 2.2475 -3.6949 -3.1835 H 0 0 0 0 0 0 0.7958 -6.4568 -2.9433 H 0 0 0 0 0 0 1.3891 -5.6533 -4.4842 H 0 0 0 0 0 0 3.7457 -5.6546 -3.5523 H 0 0 0 0 0 0 3.1248 -6.4585 -2.0231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02622181 > 58.4407 > 7.96031e-05 > 1 > ZINC02622181-403 $$$$ ZINC02622456 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 1.1861 10.8868 1.9752 C 0 0 0 0 0 0 1.2377 10.4867 0.4912 C 0 0 0 0 0 0 0.8525 11.6799 -0.3961 C 0 0 0 0 0 0 2.6135 9.9253 0.0788 C 0 0 0 0 0 0 2.9679 8.5832 0.7530 C 0 0 0 0 0 0 4.3056 7.9600 0.2852 C 0 0 1 0 0 0 4.4238 6.5098 0.7447 C 0 0 0 0 0 0 4.5572 6.1620 1.9178 O 0 0 0 0 0 0 4.3941 5.7166 -0.3262 N 0 0 0 0 0 0 4.3763 6.4287 -1.4584 C 0 0 0 0 0 0 4.4326 5.9832 -2.6008 O 0 0 0 0 0 0 4.3185 7.7254 -1.1474 N 0 0 0 0 0 0 4.5598 4.2639 -0.2750 C 0 0 0 0 0 0 3.2008 3.5581 -0.2293 C 0 0 0 0 0 0 2.1605 4.2156 -0.2593 O 0 0 0 0 0 0 3.2490 2.2183 -0.1386 N 0 0 0 0 0 0 2.1782 1.2848 -0.0867 C 0 0 0 0 0 0 2.4593 0.0041 0.4374 C 0 0 0 0 0 0 1.4519 -0.9783 0.5019 C 0 0 0 0 0 0 0.1567 -0.6922 0.0344 C 0 0 0 0 0 0 -0.1306 0.5757 -0.5017 C 0 0 0 0 0 0 0.8743 1.5606 -0.5675 C 0 0 0 0 0 0 -0.8092 -1.6379 0.0958 F 0 0 0 0 0 0 5.5348 8.7828 0.7208 C 0 0 0 0 0 0 0.2173 11.3172 2.2311 H 0 0 0 0 0 0 1.3329 10.0296 2.6317 H 0 0 0 0 0 0 1.9498 11.6271 2.2158 H 0 0 0 0 0 0 0.4897 9.7088 0.3275 H 0 0 0 0 0 0 0.8284 11.3989 -1.4495 H 0 0 0 0 0 0 -0.1377 12.0584 -0.1398 H 0 0 0 0 0 0 1.5600 12.5026 -0.2874 H 0 0 0 0 0 0 3.3856 10.6655 0.2911 H 0 0 0 0 0 0 2.6169 9.7869 -1.0027 H 0 0 0 0 0 0 2.1540 7.8764 0.5766 H 0 0 0 0 0 0 3.0099 8.7129 1.8350 H 0 0 0 0 0 0 4.2817 8.4547 -1.8403 H 0 0 0 0 0 0 5.1431 3.9781 0.6018 H 0 0 0 0 0 0 5.1145 3.9137 -1.1471 H 0 0 0 0 0 0 4.1722 1.8276 -0.0438 H 0 0 0 0 0 0 3.4466 -0.2368 0.8032 H 0 0 0 0 0 0 1.6676 -1.9546 0.9096 H 0 0 0 0 0 0 -1.1241 0.7911 -0.8655 H 0 0 0 0 0 0 0.6219 2.5183 -0.9980 H 0 0 0 0 0 0 6.4680 8.2593 0.5073 H 0 0 0 0 0 0 5.5774 9.7455 0.2119 H 0 0 0 0 0 0 5.5124 8.9771 1.7941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC02622456 > 6_S_12_7_5_24 > -37.2109 > 7.88413e-05 > 1 > 6_S_12_7_5_24 > 6_S_12_7_5_24 > ZINC02622456-404 $$$$ ZINC02622457 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 0.5780 -2.6367 3.8346 C 0 0 0 0 0 0 0.8751 -1.1402 3.6568 C 0 0 0 0 0 0 2.3931 -0.9008 3.6002 C 0 0 0 0 0 0 0.1434 -0.5848 2.4182 C 0 0 0 0 0 0 0.1898 0.9535 2.3032 C 0 0 0 0 0 0 -0.6132 1.5358 1.1146 C 0 0 2 0 0 0 -0.7832 3.0455 1.2569 C 0 0 0 0 0 0 0.1358 3.8586 1.1623 O 0 0 0 0 0 0 -2.0736 3.3143 1.4569 N 0 0 0 0 0 0 -2.8204 2.2085 1.3676 C 0 0 0 0 0 0 -4.0454 2.1514 1.4223 O 0 0 0 0 0 0 -2.0146 1.1618 1.1768 N 0 0 0 0 0 0 -2.6262 4.6647 1.5646 C 0 0 0 0 0 0 -2.7875 5.0730 3.0323 C 0 0 0 0 0 0 -2.2959 4.3809 3.9237 O 0 0 0 0 0 0 -3.4937 6.1961 3.2460 N 0 0 0 0 0 0 -3.8092 6.8351 4.4759 C 0 0 0 0 0 0 -4.9051 7.7254 4.4817 C 0 0 0 0 0 0 -5.2638 8.4092 5.6599 C 0 0 0 0 0 0 -4.5244 8.2160 6.8405 C 0 0 0 0 0 0 -3.4231 7.3417 6.8423 C 0 0 0 0 0 0 -3.0616 6.6561 5.6661 C 0 0 0 0 0 0 -4.8698 8.8750 7.9707 F 0 0 0 0 0 0 -0.0052 1.1717 -0.2549 C 0 0 0 0 0 0 0.9371 -3.2183 2.9848 H 0 0 0 0 0 0 1.0574 -3.0301 4.7317 H 0 0 0 0 0 0 -0.4926 -2.8191 3.9339 H 0 0 0 0 0 0 0.4876 -0.6278 4.5393 H 0 0 0 0 0 0 2.6365 0.1614 3.5998 H 0 0 0 0 0 0 2.8909 -1.3375 4.4667 H 0 0 0 0 0 0 2.8344 -1.3454 2.7076 H 0 0 0 0 0 0 -0.8986 -0.9024 2.4647 H 0 0 0 0 0 0 0.5581 -1.0394 1.5180 H 0 0 0 0 0 0 1.2244 1.2864 2.2138 H 0 0 0 0 0 0 -0.1747 1.3863 3.2375 H 0 0 0 0 0 0 -2.3519 0.2169 1.0935 H 0 0 0 0 0 0 -1.9766 5.3867 1.0671 H 0 0 0 0 0 0 -3.5935 4.7165 1.0623 H 0 0 0 0 0 0 -3.9003 6.6103 2.4233 H 0 0 0 0 0 0 -5.4877 7.8876 3.5868 H 0 0 0 0 0 0 -6.1068 9.0840 5.6634 H 0 0 0 0 0 0 -2.8533 7.1995 7.7484 H 0 0 0 0 0 0 -2.2021 6.0033 5.7003 H 0 0 0 0 0 0 -0.0893 0.1056 -0.4637 H 0 0 0 0 0 0 1.0533 1.4333 -0.2923 H 0 0 0 0 0 0 -0.4976 1.7039 -1.0702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC02622457 > 6_R_12_7_5_24 > -37.2155 > 6.21652e-05 > 1 > 6_R_12_7_5_24 > 6_R_12_7_5_24 > ZINC02622457-405 $$$$ ZINC02626432 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.7213 -0.7836 -2.0392 C 0 0 0 0 0 0 -2.5886 0.3693 -1.6200 C 0 0 0 0 0 0 -2.4122 1.4279 -0.6862 C 0 0 0 0 0 0 -1.3694 1.7887 0.1975 C 0 0 0 0 0 0 -1.5590 2.9547 0.9755 C 0 0 0 0 0 0 -2.7515 3.7055 0.8529 C 0 0 0 0 0 0 -3.7571 3.3758 0.0129 N 0 0 0 0 0 0 -3.5379 2.2500 -0.7109 C 0 0 0 0 0 0 -4.3758 1.6753 -1.6522 O 0 0 0 0 0 0 -3.7731 0.5142 -2.2051 N 0 0 0 0 0 0 -2.9934 4.9230 1.6356 C 0 0 0 0 0 0 -4.1216 5.7069 1.6616 C 0 0 0 0 0 0 -4.0158 6.8255 2.5404 C 0 0 0 0 0 0 -2.8051 6.8868 3.1790 C 0 0 0 0 0 0 -1.7687 5.5663 2.7105 S 0 0 0 0 0 0 -0.1108 0.9891 0.3471 C 0 0 0 0 0 0 -0.1246 -0.2390 0.3929 O 0 0 0 0 0 0 1.0017 1.7337 0.3983 N 0 0 0 0 0 0 2.2553 1.2476 0.5623 N 0 0 0 0 0 0 3.1681 2.1630 0.6283 C 0 0 0 0 0 0 2.9479 3.6868 0.4747 C 0 0 0 0 0 0 3.2687 4.4854 1.7496 C 0 0 0 0 0 0 4.7406 4.9217 1.8635 C 0 0 0 0 0 0 5.7684 3.8729 1.4045 C 0 0 0 0 0 0 5.3983 2.4351 1.7935 C 0 0 0 0 0 0 4.4825 1.8004 0.8514 N 0 0 0 0 0 0 -1.6892 -1.5498 -1.2647 H 0 0 0 0 0 0 -2.0965 -1.2557 -2.9476 H 0 0 0 0 0 0 -0.7004 -0.4607 -2.2402 H 0 0 0 0 0 0 -0.8040 3.2523 1.6873 H 0 0 0 0 0 0 -5.0113 5.5098 1.0798 H 0 0 0 0 0 0 -4.8224 7.5333 2.6692 H 0 0 0 0 0 0 -2.4599 7.6210 3.8931 H 0 0 0 0 0 0 0.9168 2.7365 0.3445 H 0 0 0 0 0 0 3.5644 4.0440 -0.3512 H 0 0 0 0 0 0 1.9367 3.9392 0.1628 H 0 0 0 0 0 0 2.9787 3.9072 2.6289 H 0 0 0 0 0 0 2.6481 5.3818 1.7789 H 0 0 0 0 0 0 4.9388 5.1947 2.9010 H 0 0 0 0 0 0 4.8970 5.8332 1.2850 H 0 0 0 0 0 0 6.7321 4.1275 1.8479 H 0 0 0 0 0 0 5.9214 3.9346 0.3259 H 0 0 0 0 0 0 4.9863 2.3980 2.8034 H 0 0 0 0 0 0 6.3063 1.8311 1.8139 H 0 0 0 0 0 0 4.6525 0.8059 0.7957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 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 16 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02626432 > -36.842 > 8.74843e-05 > 1 > ZINC02626432-406 $$$$ ZINC02628760 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.7299 7.0743 3.3185 C 0 0 0 0 0 0 0.8453 7.8061 2.4841 O 0 0 0 0 0 0 0.9040 7.5917 1.1224 C 0 0 0 0 0 0 1.9268 6.8465 0.4871 C 0 0 0 0 0 0 1.9225 6.6737 -0.9129 C 0 0 0 0 0 0 0.8941 7.2494 -1.6861 C 0 0 0 0 0 0 -0.1373 7.9995 -1.0713 C 0 0 0 0 0 0 -0.1156 8.1684 0.3321 C 0 0 0 0 0 0 -1.1116 8.8841 0.9446 O 0 0 0 0 0 0 -0.8581 10.2777 0.9675 C 0 0 0 0 0 0 -1.1744 8.5885 -1.7658 O 0 0 0 0 0 0 -1.2810 8.3371 -3.1588 C 0 0 0 0 0 0 3.0230 5.8705 -1.5945 C 0 0 0 0 0 0 2.5883 4.4267 -1.8638 C 0 0 0 0 0 0 2.7141 3.9633 -2.9955 O 0 0 0 0 0 0 2.1265 3.7469 -0.8008 N 0 0 0 0 0 0 1.6324 2.4831 -0.7134 C 0 0 0 0 0 0 1.3904 1.7937 0.4618 C 0 0 0 0 0 0 0.7941 0.5094 0.2413 C 0 0 0 0 0 0 0.6214 0.2109 -1.0824 C 0 0 0 0 0 0 1.1641 1.5092 -2.0983 S 0 0 0 0 0 0 1.6861 2.3466 1.8242 C 0 0 0 0 0 0 1.8260 3.5446 2.0551 O 0 0 0 0 0 0 1.8781 1.4467 2.7817 N 0 0 0 0 0 0 1.4968 7.2870 4.3616 H 0 0 0 0 0 0 1.6212 5.9995 3.1703 H 0 0 0 0 0 0 2.7681 7.3614 3.1484 H 0 0 0 0 0 0 2.7230 6.3986 1.0617 H 0 0 0 0 0 0 0.9142 7.0981 -2.7547 H 0 0 0 0 0 0 -0.7877 10.6867 -0.0412 H 0 0 0 0 0 0 -1.6727 10.7882 1.4806 H 0 0 0 0 0 0 0.0672 10.5004 1.5007 H 0 0 0 0 0 0 -0.4269 8.7419 -3.7029 H 0 0 0 0 0 0 -1.3712 7.2699 -3.3665 H 0 0 0 0 0 0 -2.1769 8.8240 -3.5436 H 0 0 0 0 0 0 3.9250 5.8633 -0.9822 H 0 0 0 0 0 0 3.2918 6.3480 -2.5377 H 0 0 0 0 0 0 2.1194 4.2597 0.0726 H 0 0 0 0 0 0 0.5089 -0.1470 1.0496 H 0 0 0 0 0 0 0.2020 -0.6785 -1.5308 H 0 0 0 0 0 0 1.8313 0.4652 2.5680 H 0 0 0 0 0 0 2.1044 1.7800 3.7045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 29 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 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02628760 > 7.88076 > 9.66604e-05 > 1 > ZINC02628760-407 $$$$ ZINC02636918 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 11.9060 9.6195 -0.0876 C 0 0 0 0 0 0 10.7522 8.6384 -0.0722 C 0 0 0 0 0 0 10.2733 8.0904 -1.2810 C 0 0 0 0 0 0 9.1978 7.1809 -1.2670 C 0 0 0 0 0 0 8.5994 6.8195 -0.0442 C 0 0 0 0 0 0 9.0729 7.3660 1.1645 C 0 0 0 0 0 0 10.1485 8.2756 1.1504 C 0 0 0 0 0 0 7.5225 5.9088 -0.0301 N 0 0 0 0 0 0 7.6550 4.5332 0.0785 C 0 0 0 0 0 0 6.3996 3.9993 0.0559 C 0 0 0 0 0 0 5.4578 5.0615 -0.0696 C 0 0 0 0 0 0 6.1723 6.2367 -0.1215 C 0 0 0 0 0 0 5.7103 7.6618 -0.2503 C 0 0 0 0 0 0 3.9738 4.9870 -0.1376 C 0 0 0 0 0 0 3.2535 5.9814 -0.2466 O 0 0 0 0 0 0 3.3794 3.5801 -0.0631 C 0 0 0 0 0 0 1.5582 3.5524 -0.1515 S 0 0 0 0 0 0 1.3285 1.8176 -0.0348 C 0 0 0 0 0 0 0.1045 1.2778 -0.0558 N 0 0 0 0 0 0 -0.7709 1.7635 -0.1353 H 0 0 0 0 0 0 0.3584 -0.0270 0.0532 C 0 0 0 0 0 0 1.6515 -0.3210 0.1393 N 0 0 0 0 0 0 2.2973 0.9022 0.0811 N 0 0 0 0 0 0 -0.6641 -0.9495 0.0705 N 0 0 0 0 0 0 8.9889 3.8682 0.1941 C 0 0 0 0 0 0 11.5315 10.6388 -0.1839 H 0 0 0 0 0 0 12.4874 9.5522 0.8324 H 0 0 0 0 0 0 12.5769 9.4193 -0.9236 H 0 0 0 0 0 0 10.7260 8.3650 -2.2228 H 0 0 0 0 0 0 8.8274 6.7594 -2.1901 H 0 0 0 0 0 0 8.6072 7.0859 2.0981 H 0 0 0 0 0 0 10.5050 8.6928 2.0811 H 0 0 0 0 0 0 6.1808 2.9430 0.1234 H 0 0 0 0 0 0 5.0590 7.9291 0.5820 H 0 0 0 0 0 0 6.5305 8.3782 -0.2650 H 0 0 0 0 0 0 5.1425 7.7978 -1.1708 H 0 0 0 0 0 0 3.6993 3.1155 0.8695 H 0 0 0 0 0 0 3.7863 2.9861 -0.8812 H 0 0 0 0 0 0 -1.6409 -0.7132 0.0044 H 0 0 0 0 0 0 -0.4323 -1.9292 0.1544 H 0 0 0 0 0 0 9.6074 4.0824 -0.6778 H 0 0 0 0 0 0 9.5209 4.2144 1.0805 H 0 0 0 0 0 0 8.8807 2.7863 0.2700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02636918 > -22.4449 > 0.000126241 > 1 > ZINC02636918-408 $$$$ ZINC02637648 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.5943 3.1370 -0.0999 C 0 0 0 0 0 0 1.1258 1.7181 -0.0467 C 0 0 0 0 0 0 -0.1387 1.2060 -0.0368 C 0 0 0 0 0 0 -0.0518 -0.2155 0.0138 C 0 0 0 0 0 0 1.2850 -0.5421 0.0403 C 0 0 0 0 0 0 2.0065 0.6483 -0.0022 N 0 0 0 0 0 0 3.4118 0.7653 -0.0032 C 0 0 0 0 0 0 4.1274 0.5988 -1.2160 C 0 0 0 0 0 0 5.5364 0.7128 -1.2379 C 0 0 0 0 0 0 6.1876 0.9942 -0.0258 C 0 0 0 0 0 0 5.4898 1.1560 1.1543 C 0 0 0 0 0 0 4.0911 1.0475 1.2045 C 0 0 0 0 0 0 6.3584 1.4178 2.1637 O 0 0 0 0 0 0 7.6367 1.4139 1.5812 C 0 0 0 0 0 0 7.5151 1.1492 0.2069 O 0 0 0 0 0 0 1.9679 -1.8804 0.1024 C 0 0 0 0 0 0 -1.1534 -1.2151 0.0342 C 0 0 0 0 0 0 -0.9584 -2.4319 0.0536 O 0 0 0 0 0 0 -2.5693 -0.6375 0.0261 C 0 0 0 0 0 0 -3.8756 -1.9090 0.0683 S 0 0 0 0 0 0 -5.2657 -0.8400 0.0426 C 0 0 0 0 0 0 -6.5128 -1.3241 0.0639 N 0 0 0 0 0 0 -6.7880 -2.2894 0.0950 H 0 0 0 0 0 0 -7.2566 -0.2175 0.0336 C 0 0 0 0 0 0 -6.5507 0.9077 -0.0047 N 0 0 0 0 0 0 -5.2287 0.4968 0.0012 N 0 0 0 0 0 0 -8.6321 -0.2870 0.0428 N 0 0 0 0 0 0 2.1446 3.3995 0.8038 H 0 0 0 0 0 0 2.2491 3.3000 -0.9563 H 0 0 0 0 0 0 0.7517 3.8228 -0.1889 H 0 0 0 0 0 0 -1.0414 1.7998 -0.0668 H 0 0 0 0 0 0 3.5883 0.3829 -2.1270 H 0 0 0 0 0 0 6.0958 0.5884 -2.1530 H 0 0 0 0 0 0 3.5522 1.1737 2.1315 H 0 0 0 0 0 0 8.2497 0.6428 2.0496 H 0 0 0 0 0 0 8.1083 2.3866 1.7265 H 0 0 0 0 0 0 1.7820 -2.4472 -0.8100 H 0 0 0 0 0 0 3.0467 -1.8044 0.2311 H 0 0 0 0 0 0 1.5872 -2.4669 0.9389 H 0 0 0 0 0 0 -2.6826 0.0205 0.8875 H 0 0 0 0 0 0 -2.6918 -0.0285 -0.8694 H 0 0 0 0 0 0 -9.1553 -1.1470 0.0724 H 0 0 0 0 0 0 -9.1616 0.5731 0.0193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 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 32 1 0 0 0 9 10 1 0 0 0 9 33 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 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02637648 > -12.5334 > 0.000133595 > 1 > ZINC02637648-409 $$$$ ZINC02641931 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -1.8874 0.7462 -1.1919 C 0 0 0 0 0 0 -0.6106 0.9610 -0.3543 C 0 0 0 0 0 0 0.2848 -0.2892 -0.4142 C 0 0 0 0 0 0 -0.8959 1.4197 1.1044 C 0 0 1 0 0 0 0.0551 1.4667 1.6403 H 0 0 0 0 0 0 -1.5119 2.8227 1.2193 C 0 0 0 0 0 0 -2.7178 2.9337 1.4539 O 0 0 0 0 0 0 -0.6613 3.8482 1.0536 N 0 0 0 0 0 0 -0.8906 5.1898 1.0631 C 0 0 0 0 0 0 0.0837 6.1706 1.0007 C 0 0 0 0 0 0 -0.4568 7.4968 0.9727 C 0 0 0 0 0 0 -1.8221 7.5274 1.0482 C 0 0 0 0 0 0 -2.4851 5.9257 1.1335 S 0 0 0 0 0 0 1.5504 5.8758 0.9261 C 0 0 0 0 0 0 2.0036 4.8143 0.5080 O 0 0 0 0 0 0 2.3524 6.8095 1.4240 N 0 0 0 0 0 0 -1.7676 0.4806 1.7982 N 0 0 0 0 0 0 -1.3913 -0.5024 2.6181 C 0 0 0 0 0 0 -0.2165 -0.8138 2.8033 O 0 0 0 0 0 0 -2.5129 -1.2601 3.2682 C 0 0 0 0 0 0 -3.7207 -0.6172 3.6253 C 0 0 0 0 0 0 -4.7588 -1.3395 4.2473 C 0 0 0 0 0 0 -4.6039 -2.7188 4.5324 C 0 0 0 0 0 0 -3.3925 -3.3498 4.1886 C 0 0 0 0 0 0 -2.3538 -2.6293 3.5676 C 0 0 0 0 0 0 -5.5650 -3.5000 5.1357 O 0 0 0 0 0 0 -6.7942 -2.8886 5.4978 C 0 0 0 0 0 0 -1.6403 0.4994 -2.2248 H 0 0 0 0 0 0 -2.4942 -0.0696 -0.7978 H 0 0 0 0 0 0 -2.5103 1.6410 -1.2147 H 0 0 0 0 0 0 -0.0467 1.7619 -0.8362 H 0 0 0 0 0 0 0.5816 -0.5133 -1.4390 H 0 0 0 0 0 0 1.1965 -0.1520 0.1685 H 0 0 0 0 0 0 -0.2250 -1.1694 -0.0217 H 0 0 0 0 0 0 0.3043 3.5925 0.8836 H 0 0 0 0 0 0 0.1647 8.3763 0.8925 H 0 0 0 0 0 0 -2.4847 8.3813 1.0489 H 0 0 0 0 0 0 1.9655 7.6425 1.8337 H 0 0 0 0 0 0 3.3434 6.6292 1.4214 H 0 0 0 0 0 0 -2.7506 0.7004 1.7335 H 0 0 0 0 0 0 -3.8597 0.4377 3.4355 H 0 0 0 0 0 0 -5.6636 -0.8089 4.5003 H 0 0 0 0 0 0 -3.2586 -4.3990 4.4075 H 0 0 0 0 0 0 -1.4288 -3.1301 3.3178 H 0 0 0 0 0 0 -6.6426 -2.0883 6.2234 H 0 0 0 0 0 0 -7.3148 -2.4926 4.6248 H 0 0 0 0 0 0 -7.4437 -3.6325 5.9590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02641931 > 4_S_17_6_2_5 > -28.8082 > 6.98544e-05 > 1 > 4_S_17_6_2_5 > 4_S_17_6_2_5 > ZINC02641931-410 $$$$ ZINC02644437 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.0326 3.7375 -0.0910 C 0 0 0 0 0 0 1.3629 3.2981 0.3941 C 0 0 0 0 0 0 1.4248 3.5321 1.9192 C 0 0 0 0 0 0 2.4365 4.1892 -0.2609 C 0 0 0 0 0 0 1.6047 1.8291 0.0021 C 0 0 0 0 0 0 1.5770 1.4584 -1.3620 C 0 0 0 0 0 0 1.7922 0.1261 -1.7622 C 0 0 0 0 0 0 2.0385 -0.8784 -0.7980 C 0 0 0 0 0 0 2.0746 -0.5149 0.5634 C 0 0 0 0 0 0 1.8589 0.8187 0.9604 C 0 0 0 0 0 0 2.2773 -2.2459 -1.1080 N 0 0 0 0 0 0 2.1474 -2.9098 -2.2718 C 0 0 0 0 0 0 1.7525 -2.4098 -3.3214 O 0 0 0 0 0 0 2.4881 -4.3998 -2.2571 C 0 0 0 0 0 0 3.6214 -4.9117 -0.9278 S 0 0 0 0 0 0 3.7340 -6.6946 -1.2744 C 0 0 0 0 0 0 3.1743 -7.4227 -2.1796 N 0 0 0 0 0 0 3.6719 -8.6505 -1.9099 N 0 0 0 0 0 0 3.4441 -9.4378 -2.4978 H 0 0 0 0 0 0 4.5352 -8.6829 -0.9008 C 0 0 0 0 0 0 5.1985 -9.6471 -0.5342 O 0 0 0 0 0 0 4.5438 -7.4373 -0.4282 N 0 0 0 0 0 0 5.4745 -6.8566 0.5009 C 0 0 0 0 0 0 5.9272 -7.6145 1.7318 C 0 0 0 0 0 0 4.9944 -6.4303 1.8705 C 0 0 0 0 0 0 -0.8135 3.1104 0.3409 H 0 0 0 0 0 0 -0.2470 4.7688 0.1906 H 0 0 0 0 0 0 -0.1298 3.6764 -1.1749 H 0 0 0 0 0 0 2.4014 3.2699 2.3281 H 0 0 0 0 0 0 1.2492 4.5797 2.1661 H 0 0 0 0 0 0 0.6678 2.9510 2.4472 H 0 0 0 0 0 0 2.4044 4.1400 -1.3492 H 0 0 0 0 0 0 2.3086 5.2365 0.0147 H 0 0 0 0 0 0 3.4382 3.8886 0.0486 H 0 0 0 0 0 0 1.3899 2.1995 -2.1244 H 0 0 0 0 0 0 1.7672 -0.0920 -2.8187 H 0 0 0 0 0 0 2.2654 -1.2577 1.3239 H 0 0 0 0 0 0 1.8945 1.0388 2.0156 H 0 0 0 0 0 0 2.5868 -2.8166 -0.3371 H 0 0 0 0 0 0 1.5590 -4.9642 -2.1733 H 0 0 0 0 0 0 2.9323 -4.6647 -3.2174 H 0 0 0 0 0 0 6.2415 -6.2311 0.0468 H 0 0 0 0 0 0 5.5086 -8.6012 1.9233 H 0 0 0 0 0 0 6.9600 -7.4832 2.0487 H 0 0 0 0 0 0 5.4059 -5.5118 2.2845 H 0 0 0 0 0 0 3.9604 -6.6396 2.1385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02644437 > 23.5951 > 0.000154355 > 1 > ZINC02644437-411 $$$$ ZINC02647894 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.5198 -2.6590 0.2290 C 0 0 0 0 0 0 5.2483 -3.6156 -0.7651 C 0 0 0 0 0 0 4.1306 -3.4587 -1.6053 C 0 0 0 0 0 0 3.2720 -2.3497 -1.4534 C 0 0 0 0 0 0 3.5297 -1.3890 -0.4379 C 0 0 0 0 0 0 4.6665 -1.5504 0.3861 C 0 0 0 0 0 0 2.6832 -0.1802 -0.2087 C 0 0 0 0 0 0 3.1945 0.9418 -0.1619 O 0 0 0 0 0 0 1.2303 -0.3897 0.0521 C 0 0 0 0 0 0 0.6089 -1.6381 0.2962 C 0 0 0 0 0 0 -0.6866 -1.5012 0.5098 N 0 0 0 0 0 0 -0.9613 -0.1635 0.4096 N 0 0 0 0 0 0 0.2292 0.5428 0.1310 C 0 0 0 0 0 0 0.3032 1.9248 -0.0218 N 0 0 0 0 0 0 -2.3441 0.3096 0.5947 C 0 0 0 0 0 0 -2.8769 1.9000 0.5182 S 0 0 0 0 0 0 -3.1686 -0.7414 0.8476 N 0 0 0 0 0 0 -4.6121 -0.7194 1.0855 C 0 0 0 0 0 0 -4.9110 -0.5450 2.5890 C 0 0 0 0 0 0 -6.4210 -0.5999 2.8701 C 0 0 0 0 0 0 -7.0425 -1.8997 2.3355 C 0 0 0 0 0 0 -6.7465 -2.0781 0.8381 C 0 0 0 0 0 0 -5.2360 -2.0256 0.5585 C 0 0 0 0 0 0 2.2129 -2.2301 -2.3088 O 0 0 0 0 0 0 6.3841 -2.7716 0.8685 H 0 0 0 0 0 0 5.9032 -4.4661 -0.8891 H 0 0 0 0 0 0 3.9449 -4.1986 -2.3702 H 0 0 0 0 0 0 4.8869 -0.8142 1.1472 H 0 0 0 0 0 0 1.0473 -2.6251 0.3296 H 0 0 0 0 0 0 1.1740 2.4112 -0.1941 H 0 0 0 0 0 0 -0.5116 2.5243 0.0598 H 0 0 0 0 0 0 -2.6817 -1.6297 0.8589 H 0 0 0 0 0 0 -5.0697 0.1044 0.5354 H 0 0 0 0 0 0 -4.4072 -1.3242 3.1629 H 0 0 0 0 0 0 -4.5117 0.4059 2.9448 H 0 0 0 0 0 0 -6.9085 0.2582 2.4048 H 0 0 0 0 0 0 -6.6030 -0.5126 3.9418 H 0 0 0 0 0 0 -8.1202 -1.8939 2.5042 H 0 0 0 0 0 0 -6.6486 -2.7512 2.8923 H 0 0 0 0 0 0 -7.2504 -1.2950 0.2696 H 0 0 0 0 0 0 -7.1574 -3.0255 0.4876 H 0 0 0 0 0 0 -5.0611 -2.1167 -0.5146 H 0 0 0 0 0 0 -4.7542 -2.8862 1.0252 H 0 0 0 0 0 0 2.2055 -2.8672 -3.0080 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 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 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 30 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 17 32 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC02647894 > 63.1855 > 8.28089e-05 > 1 > ZINC02647894-412 $$$$ ZINC02649491 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.0195 -2.1682 -4.3757 C 0 0 0 0 0 0 1.0316 -3.6674 -4.2491 C 0 0 0 0 0 0 1.3207 -4.5285 -5.2884 C 0 0 0 0 0 0 1.2625 -6.2163 -4.8585 S 0 0 0 0 0 0 0.8315 -5.8209 -3.2084 C 0 0 0 0 0 0 0.7426 -4.4082 -3.0257 C 0 0 0 0 0 0 0.3957 -4.0275 -1.7051 C 0 0 0 0 0 0 0.1841 -4.9636 -0.7595 N 0 0 0 0 0 0 0.3024 -6.2492 -1.0812 C 0 0 0 0 0 0 0.6195 -6.7758 -2.2595 N 0 0 0 0 0 0 0.0569 -7.2362 0.0384 C 0 0 0 0 0 0 0.2671 -2.7404 -1.3462 N 0 0 0 0 0 0 -0.1207 -2.2286 -0.0470 C 0 0 0 0 0 0 -0.1143 -0.7148 -0.0190 C 0 0 0 0 0 0 -1.3275 -0.0006 0.0778 C 0 0 0 0 0 0 -1.3168 1.4090 0.0850 C 0 0 0 0 0 0 -0.0923 2.0974 -0.0113 C 0 0 0 0 0 0 1.1228 1.3917 -0.1064 C 0 0 0 0 0 0 1.1095 -0.0178 -0.1135 C 0 0 0 0 0 0 -0.0908 3.8876 0.0153 S 0 0 0 0 0 0 1.2809 4.3552 0.2536 O 0 0 0 0 0 0 -0.8869 4.3943 -1.1093 O 0 0 0 0 0 0 -0.9613 4.2462 1.4300 N 0 0 0 0 0 0 1.6656 -4.1541 -6.6935 C 0 0 0 0 0 0 1.7352 -1.7087 -3.6932 H 0 0 0 0 0 0 1.2794 -1.8315 -5.3791 H 0 0 0 0 0 0 0.0329 -1.7614 -4.1512 H 0 0 0 0 0 0 0.9940 -7.4630 0.5460 H 0 0 0 0 0 0 -0.6422 -6.8306 0.7701 H 0 0 0 0 0 0 -0.3601 -8.1667 -0.3475 H 0 0 0 0 0 0 0.4013 -2.0622 -2.0788 H 0 0 0 0 0 0 0.5671 -2.6070 0.7110 H 0 0 0 0 0 0 -1.1108 -2.6091 0.2090 H 0 0 0 0 0 0 -2.2675 -0.5302 0.1422 H 0 0 0 0 0 0 -2.2368 1.9712 0.1577 H 0 0 0 0 0 0 2.0548 1.9340 -0.1762 H 0 0 0 0 0 0 2.0377 -0.5663 -0.1916 H 0 0 0 0 0 0 -0.3655 4.0561 2.2324 H 0 0 0 0 0 0 -1.2175 5.2304 1.3999 H 0 0 0 0 0 0 2.5691 -3.5449 -6.7222 H 0 0 0 0 0 0 1.8416 -5.0372 -7.3084 H 0 0 0 0 0 0 0.8567 -3.5861 -7.1535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02649491 > -67.4264 > 0.000106686 > 1 > ZINC02649491-413 $$$$ ZINC02650873 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.2979 -4.2664 0.0760 C 0 0 0 0 0 0 -0.2160 -2.7507 0.0553 C 0 0 0 0 0 0 -0.0425 -2.0512 1.2692 C 0 0 0 0 0 0 0.0372 -0.6459 1.2761 C 0 0 0 0 0 0 -0.0568 0.0663 0.0662 C 0 0 0 0 0 0 -0.2297 -0.6236 -1.1489 C 0 0 0 0 0 0 -0.3101 -2.0326 -1.1622 C 0 0 0 0 0 0 -0.4955 -2.7544 -2.4848 C 0 0 0 0 0 0 0.0227 1.4746 0.0700 N 0 0 0 0 0 0 -1.0518 2.3242 0.2828 C 0 0 0 0 0 0 -0.5818 3.6030 0.2084 C 0 0 0 0 0 0 0.8174 3.5566 -0.0585 C 0 0 0 0 0 0 1.1740 2.2297 -0.1385 C 0 0 0 0 0 0 2.5077 1.5846 -0.3953 C 0 0 0 0 0 0 1.7704 4.6856 -0.2310 C 0 0 0 0 0 0 2.9684 4.5254 -0.4726 O 0 0 0 0 0 0 1.1686 6.0843 -0.0906 C 0 0 0 0 0 0 2.3850 7.4260 -0.3039 S 0 0 0 0 0 0 1.3014 8.7854 -0.0721 C 0 0 0 0 0 0 1.7469 10.0453 -0.1360 N 0 0 0 0 0 0 2.6885 10.3471 -0.3118 H 0 0 0 0 0 0 0.6421 10.7579 0.0886 C 0 0 0 0 0 0 -0.4461 10.0211 0.2850 N 0 0 0 0 0 0 -0.0108 8.7112 0.1788 N 0 0 0 0 0 0 0.6774 12.1346 0.1056 N 0 0 0 0 0 0 -2.4335 1.8125 0.5355 C 0 0 0 0 0 0 -1.2527 -4.6028 -0.3284 H 0 0 0 0 0 0 0.5048 -4.7002 -0.5206 H 0 0 0 0 0 0 -0.2086 -4.6568 1.0900 H 0 0 0 0 0 0 0.0318 -2.5876 2.2039 H 0 0 0 0 0 0 0.1717 -0.1107 2.2046 H 0 0 0 0 0 0 -0.2985 -0.0586 -2.0671 H 0 0 0 0 0 0 -1.4190 -3.3336 -2.4780 H 0 0 0 0 0 0 -0.5477 -2.0525 -3.3176 H 0 0 0 0 0 0 0.3386 -3.4312 -2.6707 H 0 0 0 0 0 0 -1.1896 4.4881 0.3322 H 0 0 0 0 0 0 2.8770 1.8517 -1.3854 H 0 0 0 0 0 0 3.2436 1.9231 0.3343 H 0 0 0 0 0 0 2.4750 0.4973 -0.3396 H 0 0 0 0 0 0 0.3765 6.1986 -0.8305 H 0 0 0 0 0 0 0.7109 6.1697 0.8948 H 0 0 0 0 0 0 1.5097 12.6815 -0.0446 H 0 0 0 0 0 0 -0.1801 12.6398 0.2793 H 0 0 0 0 0 0 -2.4674 1.2192 1.4494 H 0 0 0 0 0 0 -3.1408 2.6347 0.6434 H 0 0 0 0 0 0 -2.7730 1.1849 -0.2889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC02650873 > -23.7271 > 0.000170574 > 1 > ZINC02650873-414 $$$$ ZINC02652804 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.6236 -0.2789 -4.2015 C 0 0 0 0 0 0 3.3708 -0.0333 -2.7105 C 0 0 0 0 0 0 1.8860 -0.1841 -2.3370 C 0 0 0 0 0 0 1.6310 0.0924 -0.9394 N 0 0 0 0 0 0 1.3017 1.3541 -0.4473 C 0 0 0 0 0 0 1.0483 1.5778 0.8743 C 0 0 0 0 0 0 1.1218 0.4624 1.8341 C 0 0 0 0 0 0 0.9106 0.5287 3.0454 O 0 0 0 0 0 0 1.4731 -0.7615 1.2864 N 0 0 0 0 0 0 1.5405 -1.5418 1.9174 H 0 0 0 0 0 0 1.7397 -1.0022 -0.0493 C 0 0 0 0 0 0 2.0577 -2.1372 -0.3993 O 0 0 0 0 0 0 0.7180 2.8420 1.3709 N 0 0 0 0 0 0 -0.4891 3.5621 0.9687 C 0 0 0 0 0 0 -0.1584 4.9938 0.5133 C 0 0 0 0 0 0 0.6454 5.7562 1.5875 C 0 0 0 0 0 0 1.8810 4.9270 1.9876 C 0 0 0 0 0 0 1.4861 3.5066 2.4216 C 0 0 0 0 0 0 1.0435 7.1777 1.1414 C 0 0 0 0 0 0 -0.1488 8.0616 0.8197 C 0 0 0 0 0 0 -0.4802 8.3511 -0.5210 C 0 0 0 0 0 0 -1.5901 9.1668 -0.8151 C 0 0 0 0 0 0 -2.3718 9.6972 0.2293 C 0 0 0 0 0 0 -2.0431 9.4115 1.5685 C 0 0 0 0 0 0 -0.9335 8.5958 1.8633 C 0 0 0 0 0 0 1.2842 2.4273 -1.3235 N 0 0 0 0 0 0 3.3208 -1.2861 -4.4899 H 0 0 0 0 0 0 3.0689 0.4278 -4.8193 H 0 0 0 0 0 0 4.6820 -0.1706 -4.4399 H 0 0 0 0 0 0 3.7220 0.9639 -2.4438 H 0 0 0 0 0 0 3.9683 -0.7353 -2.1268 H 0 0 0 0 0 0 1.5068 -1.1840 -2.5583 H 0 0 0 0 0 0 1.2520 0.4931 -2.9090 H 0 0 0 0 0 0 -1.0116 3.0272 0.1735 H 0 0 0 0 0 0 -1.1775 3.5899 1.8151 H 0 0 0 0 0 0 -1.0889 5.5189 0.2930 H 0 0 0 0 0 0 0.4027 4.9685 -0.4204 H 0 0 0 0 0 0 0.0123 5.8485 2.4715 H 0 0 0 0 0 0 2.4171 5.4189 2.8002 H 0 0 0 0 0 0 2.5773 4.8678 1.1500 H 0 0 0 0 0 0 0.8906 3.5365 3.3359 H 0 0 0 0 0 0 2.3861 2.9370 2.6599 H 0 0 0 0 0 0 1.6221 7.6646 1.9278 H 0 0 0 0 0 0 1.7019 7.1276 0.2732 H 0 0 0 0 0 0 0.1118 7.9466 -1.3292 H 0 0 0 0 0 0 -1.8422 9.3858 -1.8426 H 0 0 0 0 0 0 -3.2231 10.3230 0.0034 H 0 0 0 0 0 0 -2.6424 9.8182 2.3702 H 0 0 0 0 0 0 -0.6882 8.3797 2.8932 H 0 0 0 0 0 0 1.8751 2.3912 -2.1388 H 0 0 0 0 0 0 1.2631 3.3214 -0.8502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 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 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC02652804 > 3.66931 > 6.74948e-05 > 1 > ZINC02652804-415 $$$$ ZINC02655311 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 0.7311 -8.6912 0.7101 C 0 0 0 0 0 0 2.1750 -8.4632 0.2511 C 0 0 0 0 0 0 2.4418 -7.0388 0.0730 N 0 0 0 0 0 0 3.6197 -6.5281 -0.3675 C 0 0 0 0 0 0 4.9877 -7.3851 -0.7498 S 0 0 0 0 0 0 3.5814 -5.1818 -0.4716 N 0 0 0 0 0 0 2.4477 -4.3513 -0.3664 N 0 0 0 0 0 0 2.5874 -3.0565 -0.0429 C 0 0 0 0 0 0 3.6945 -2.5998 0.2364 O 0 0 0 0 0 0 1.3075 -2.2604 -0.0365 C 0 0 0 0 0 0 1.3017 -0.7619 0.0591 C 0 0 0 0 0 0 2.4586 0.0642 0.0515 C 0 0 0 0 0 0 2.3563 1.4651 0.1456 C 0 0 0 0 0 0 1.0963 2.0770 0.2398 C 0 0 0 0 0 0 -0.0628 1.2833 0.2289 C 0 0 0 0 0 0 0.0308 -0.1240 0.1328 C 0 0 0 0 0 0 -1.2280 -0.9487 0.0908 C 0 0 0 0 0 0 -2.3362 -0.4215 0.1805 O 0 0 0 0 0 0 -1.0441 -2.2860 -0.0651 N 0 0 0 0 0 0 0.1870 -2.9145 -0.1042 N 0 0 0 0 0 0 -2.1956 -3.1915 -0.1633 C 0 0 0 0 0 0 -2.8150 -3.2268 -1.5803 C 0 0 0 0 0 0 -1.8080 -3.6535 -2.6634 C 0 0 0 0 0 0 -4.0537 -4.1345 -1.6092 C 0 0 0 0 0 0 0.5342 -8.2016 1.6644 H 0 0 0 0 0 0 0.0158 -8.3149 -0.0218 H 0 0 0 0 0 0 0.5360 -9.7561 0.8419 H 0 0 0 0 0 0 2.3539 -8.9902 -0.6879 H 0 0 0 0 0 0 2.8696 -8.8744 0.9859 H 0 0 0 0 0 0 1.7398 -6.3899 0.3865 H 0 0 0 0 0 0 4.4125 -4.6356 -0.6710 H 0 0 0 0 0 0 1.5962 -4.7801 -0.6987 H 0 0 0 0 0 0 3.4556 -0.3355 -0.0308 H 0 0 0 0 0 0 3.2512 2.0713 0.1435 H 0 0 0 0 0 0 1.0175 3.1528 0.3119 H 0 0 0 0 0 0 -1.0321 1.7598 0.2887 H 0 0 0 0 0 0 -1.9014 -4.1997 0.1332 H 0 0 0 0 0 0 -2.9548 -2.8931 0.5634 H 0 0 0 0 0 0 -3.1533 -2.2183 -1.8253 H 0 0 0 0 0 0 -2.2804 -3.6894 -3.6457 H 0 0 0 0 0 0 -0.9761 -2.9527 -2.7363 H 0 0 0 0 0 0 -1.3963 -4.6417 -2.4570 H 0 0 0 0 0 0 -4.7990 -3.8064 -0.8836 H 0 0 0 0 0 0 -4.5297 -4.1210 -2.5904 H 0 0 0 0 0 0 -3.7976 -5.1691 -1.3786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 20 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 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC02655311 > 32.305 > 7.57237e-05 > 1 > ZINC02655311-416 $$$$ ZINC02655324 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -13.7836 -2.6863 6.2173 C 0 0 0 0 0 0 -12.3830 -2.0881 6.0081 C 0 0 0 0 0 0 -11.3471 -2.8348 6.8693 C 0 0 0 0 0 0 -12.0110 -2.0691 4.5069 C 0 0 0 0 0 0 -10.7480 -1.2596 4.1910 C 0 0 0 0 0 0 -10.6820 -0.0858 4.5479 O 0 0 0 0 0 0 -9.7749 -1.9165 3.5357 N 0 0 0 0 0 0 -8.5020 -1.4495 3.1076 C 0 0 0 0 0 0 -7.5273 -2.4224 2.7988 C 0 0 0 0 0 0 -6.2478 -2.0394 2.3521 C 0 0 0 0 0 0 -5.9259 -0.6734 2.2054 C 0 0 0 0 0 0 -6.9021 0.3027 2.4959 C 0 0 0 0 0 0 -8.1821 -0.0804 2.9411 C 0 0 0 0 0 0 -4.5920 -0.2586 1.7321 C 0 0 0 0 0 0 -3.9642 -0.9284 0.7506 C 0 0 0 0 0 0 -2.3524 -0.5579 0.1483 S 0 0 0 0 0 0 -2.0156 0.8369 1.2828 C 0 0 0 0 0 0 -2.7493 1.3465 2.2170 N 0 0 0 0 0 0 -3.9888 0.7977 2.4299 N 0 0 0 0 0 0 -0.7720 1.4026 1.0755 N 0 0 0 0 0 0 0.2635 0.9508 0.1598 C 0 0 0 0 0 0 0.2459 1.4047 -1.2793 C 0 0 0 0 0 0 1.2990 1.9331 -0.3287 C 0 0 0 0 0 0 -13.8283 -3.7255 5.8896 H 0 0 0 0 0 0 -14.0711 -2.6573 7.2689 H 0 0 0 0 0 0 -14.5379 -2.1288 5.6607 H 0 0 0 0 0 0 -12.4190 -1.0548 6.3597 H 0 0 0 0 0 0 -10.3621 -2.3705 6.8061 H 0 0 0 0 0 0 -11.6345 -2.8265 7.9213 H 0 0 0 0 0 0 -11.2465 -3.8762 6.5624 H 0 0 0 0 0 0 -12.8218 -1.6118 3.9385 H 0 0 0 0 0 0 -11.9159 -3.0888 4.1322 H 0 0 0 0 0 0 -9.9544 -2.8938 3.3760 H 0 0 0 0 0 0 -7.7469 -3.4740 2.9103 H 0 0 0 0 0 0 -5.5103 -2.7987 2.1374 H 0 0 0 0 0 0 -6.6790 1.3516 2.3644 H 0 0 0 0 0 0 -8.9053 0.6965 3.1390 H 0 0 0 0 0 0 -4.4497 -1.7539 0.2535 H 0 0 0 0 0 0 -4.5020 1.2105 3.2025 H 0 0 0 0 0 0 -0.5111 2.1693 1.6751 H 0 0 0 0 0 0 0.5930 -0.0638 0.3801 H 0 0 0 0 0 0 0.5654 0.6900 -2.0355 H 0 0 0 0 0 0 -0.5456 2.0858 -1.5870 H 0 0 0 0 0 0 1.2128 2.9735 -0.0209 H 0 0 0 0 0 0 2.3163 1.5699 -0.4630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC02655324 > 14.5997 > 4.96099e-05 > 1 > ZINC02655324-417 $$$$ ZINC02662213 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -8.3737 -2.1189 0.7724 C 0 0 0 0 0 0 -6.9584 -1.5794 0.6147 C 0 0 0 0 0 0 -6.6806 -0.1973 0.6120 C 0 0 0 0 0 0 -5.4313 0.2698 0.4734 N 0 0 0 0 0 0 -4.4726 -0.6335 0.3326 C 0 0 0 0 0 0 -4.6045 -1.9486 0.3101 N 0 0 0 0 0 0 -5.8472 -2.4315 0.4476 C 0 0 0 0 0 0 -5.9758 -3.9410 0.4061 C 0 0 0 0 0 0 -2.8061 -0.0453 0.1511 S 0 0 0 0 0 0 -3.0607 1.7615 0.1331 C 0 0 0 0 0 0 -1.7860 2.5819 -0.0441 C 0 0 0 0 0 0 -1.8755 3.8025 -0.1495 O 0 0 0 0 0 0 -0.6293 1.8965 -0.0796 N 0 0 0 0 0 0 0.7081 2.3545 -0.2354 C 0 0 0 0 0 0 1.6959 1.3612 -0.4896 C 0 0 0 0 0 0 3.0605 1.6988 -0.6517 C 0 0 0 0 0 0 3.3946 3.0559 -0.5453 C 0 0 0 0 0 0 2.4497 4.0258 -0.2928 C 0 0 0 0 0 0 1.0898 3.7222 -0.1267 C 0 0 0 0 0 0 3.1361 5.2426 -0.2491 N 0 0 0 0 0 0 2.7090 6.1395 -0.0838 H 0 0 0 0 0 0 4.4439 5.0337 -0.4659 C 0 0 0 0 0 0 5.3185 5.8889 -0.4931 O 0 0 0 0 0 0 4.6213 3.7156 -0.6472 N 0 0 0 0 0 0 5.5054 3.2702 -0.8298 H 0 0 0 0 0 0 -7.7635 0.8527 0.7586 C 0 0 0 0 0 0 -8.8462 -2.2241 -0.2048 H 0 0 0 0 0 0 -8.3818 -3.0928 1.2617 H 0 0 0 0 0 0 -8.9917 -1.4588 1.3807 H 0 0 0 0 0 0 -6.7324 -4.2400 -0.3187 H 0 0 0 0 0 0 -5.0332 -4.4088 0.1198 H 0 0 0 0 0 0 -6.2581 -4.3224 1.3869 H 0 0 0 0 0 0 -3.5370 2.0650 1.0657 H 0 0 0 0 0 0 -3.7471 2.0158 -0.6750 H 0 0 0 0 0 0 -0.7606 0.8958 -0.0206 H 0 0 0 0 0 0 1.4100 0.3220 -0.5668 H 0 0 0 0 0 0 3.8074 0.9437 -0.8475 H 0 0 0 0 0 0 0.3861 4.5138 0.0798 H 0 0 0 0 0 0 -8.5659 0.6761 0.0427 H 0 0 0 0 0 0 -8.1793 0.8276 1.7654 H 0 0 0 0 0 0 -7.3693 1.8538 0.5804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 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 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC02662213 > -119.986 > 0.000123527 > 1 > ZINC02662213-418 $$$$ ZINC02662222 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.7323 3.6565 0.6407 C 0 0 0 0 0 0 3.4796 2.7902 0.4841 C 0 0 0 0 0 0 2.3901 3.6329 0.1275 O 0 0 0 0 0 0 1.1550 3.0606 -0.1084 C 0 0 0 0 0 0 0.0686 3.8651 -0.5261 C 0 0 0 0 0 0 -1.1775 3.2389 -0.7346 C 0 0 0 0 0 0 -1.3030 1.8580 -0.5066 C 0 0 0 0 0 0 -0.1688 1.1479 -0.0853 C 0 0 0 0 0 0 1.0284 1.7280 0.1123 N 0 0 0 0 0 0 0.2301 5.3348 -0.7887 C 0 0 0 0 0 0 1.1657 5.7532 -1.4674 O 0 0 0 0 0 0 -0.7311 6.1034 -0.2465 N 0 0 0 0 0 0 -0.8764 7.4571 -0.2656 C 0 0 0 0 0 0 -2.0380 8.1504 0.0311 C 0 0 0 0 0 0 -1.8617 9.5816 0.0197 C 0 0 0 0 0 0 -0.5889 9.9479 -0.3349 C 0 0 0 0 0 0 0.4236 8.5733 -0.6376 S 0 0 0 0 0 0 -0.0686 11.3440 -0.4399 C 0 0 0 0 0 0 -1.2028 12.3824 -0.4261 C 0 0 0 0 0 0 -2.2809 12.0214 0.6123 C 0 0 0 0 0 0 -2.8972 10.6318 0.3496 C 0 0 0 0 0 0 -3.3193 7.4433 0.3616 C 0 0 0 0 0 0 -3.3639 6.3634 0.9437 O 0 0 0 0 0 0 -4.4266 8.0004 -0.1119 N 0 0 0 0 0 0 4.9630 4.1764 -0.2895 H 0 0 0 0 0 0 4.5913 4.4081 1.4175 H 0 0 0 0 0 0 5.5961 3.0495 0.9111 H 0 0 0 0 0 0 3.2692 2.2722 1.4211 H 0 0 0 0 0 0 3.6457 2.0375 -0.2884 H 0 0 0 0 0 0 -2.0329 3.8069 -1.0712 H 0 0 0 0 0 0 -2.2447 1.3511 -0.6562 H 0 0 0 0 0 0 -0.2241 0.0852 0.0990 H 0 0 0 0 0 0 -1.4594 5.6141 0.2564 H 0 0 0 0 0 0 0.6020 11.5293 0.4000 H 0 0 0 0 0 0 0.5331 11.4564 -1.3426 H 0 0 0 0 0 0 -0.7995 13.3790 -0.2429 H 0 0 0 0 0 0 -1.6675 12.4148 -1.4125 H 0 0 0 0 0 0 -1.8201 12.0233 1.6013 H 0 0 0 0 0 0 -3.0624 12.7814 0.6376 H 0 0 0 0 0 0 -3.4848 10.3357 1.2196 H 0 0 0 0 0 0 -3.5972 10.7212 -0.4811 H 0 0 0 0 0 0 -4.3608 8.8398 -0.6624 H 0 0 0 0 0 0 -5.3032 7.5330 0.0521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02662222 > -26.2582 > 9.35594e-05 > 1 > ZINC02662222-419 $$$$ ZINC02662513 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.5598 3.3267 3.8423 C 0 0 0 0 0 0 0.0443 3.2241 3.6188 C 0 0 0 0 0 0 -0.6465 4.6185 3.6715 C 0 0 0 0 0 0 -1.2481 4.7158 2.3130 C 0 0 0 0 0 0 -2.0293 5.7511 1.7743 C 0 0 0 0 0 0 -2.4898 5.6026 0.4481 C 0 0 0 0 0 0 -2.1711 4.4432 -0.3004 C 0 0 0 0 0 0 -1.3813 3.4071 0.2675 C 0 0 0 0 0 0 -0.9292 3.5827 1.5877 C 0 0 0 0 0 0 -0.1583 2.7035 2.2949 O 0 0 0 0 0 0 -1.0268 2.2438 -0.3757 O 0 0 0 0 0 0 -1.5461 2.0072 -1.6802 C 0 0 0 0 0 0 -1.1155 0.6161 -2.1498 C 0 0 0 0 0 0 -1.1825 0.3392 -3.3465 O 0 0 0 0 0 0 -0.6915 -0.2178 -1.1842 N 0 0 0 0 0 0 -0.2461 -1.5023 -1.2574 C 0 0 0 0 0 0 0.2401 -2.2517 -0.2007 C 0 0 0 0 0 0 0.6094 -3.5830 -0.5778 C 0 0 0 0 0 0 0.4348 -3.8374 -1.9101 C 0 0 0 0 0 0 -0.2074 -2.4526 -2.7359 S 0 0 0 0 0 0 0.3360 -1.7499 1.2055 C 0 0 0 0 0 0 -0.4313 -0.9240 1.6861 O 0 0 0 0 0 0 1.3678 -2.2083 1.9042 N 0 0 0 0 0 0 -0.5997 2.2304 4.5966 C 0 0 0 0 0 0 1.7906 3.7164 4.8337 H 0 0 0 0 0 0 2.0359 2.3508 3.7456 H 0 0 0 0 0 0 2.0185 3.9876 3.1061 H 0 0 0 0 0 0 0.0614 5.4337 3.8239 H 0 0 0 0 0 0 -1.4207 4.6790 4.4369 H 0 0 0 0 0 0 -2.2700 6.6307 2.3536 H 0 0 0 0 0 0 -3.0921 6.3796 0.0002 H 0 0 0 0 0 0 -2.5444 4.3726 -1.3102 H 0 0 0 0 0 0 -1.1710 2.7530 -2.3825 H 0 0 0 0 0 0 -2.6362 2.0467 -1.6786 H 0 0 0 0 0 0 -0.7067 0.1953 -0.2566 H 0 0 0 0 0 0 0.9782 -4.3047 0.1359 H 0 0 0 0 0 0 0.6279 -4.7467 -2.4609 H 0 0 0 0 0 0 2.0336 -2.8252 1.4714 H 0 0 0 0 0 0 1.4874 -1.8611 2.8415 H 0 0 0 0 0 0 -1.6668 2.1250 4.3981 H 0 0 0 0 0 0 -0.1537 1.2403 4.4974 H 0 0 0 0 0 0 -0.4801 2.5522 5.6310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 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 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02662513 > -3.38709 > 8.04558e-05 > 1 > ZINC02662513-420 $$$$ ZINC02679227 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -0.9723 -8.9321 0.2199 C 0 0 0 0 0 0 -1.9277 -7.9378 0.4918 C 0 0 0 0 0 0 -1.5698 -6.5802 0.4016 C 0 0 0 0 0 0 -0.2524 -6.2054 0.0384 C 0 0 0 0 0 0 0.7087 -7.2019 -0.2347 C 0 0 0 0 0 0 0.3386 -8.5679 -0.1414 C 0 0 0 0 0 0 2.0971 -6.7794 -0.6175 C 0 0 0 0 0 0 2.4496 -5.5325 -0.7073 N 0 0 0 0 0 0 1.5159 -4.5214 -0.4438 N 0 0 0 0 0 0 0.1536 -4.7714 -0.0661 C 0 0 0 0 0 0 -0.7443 -3.8585 0.1900 N 0 0 0 0 0 0 -0.2786 -2.5736 0.0649 C 0 0 0 0 0 0 0.9795 -2.1704 -0.2889 C 0 0 0 0 0 0 1.9792 -3.2415 -0.5644 C 0 0 0 0 0 0 3.1421 -2.9621 -0.8765 O 0 0 0 0 0 0 1.1391 -0.7471 -0.3314 C 0 0 0 0 0 0 -0.0226 -0.0968 0.0046 C 0 0 0 0 0 0 -1.3149 -1.2079 0.3729 S 0 0 0 0 0 0 -0.1992 1.3840 0.0679 C 0 0 0 0 0 0 1.1552 2.1136 0.1096 C 0 0 0 0 0 0 2.1514 1.5123 -0.9017 C 0 0 0 0 0 0 2.4006 0.0070 -0.6650 C 0 0 0 0 0 0 2.9921 -7.8026 -0.8668 N 0 0 0 0 0 0 4.2973 -7.6504 -1.4759 C 0 0 0 0 0 0 5.0357 -8.9883 -1.3816 C 0 0 0 0 0 0 4.1267 -10.0236 -1.7291 O 0 0 0 0 0 0 -1.2454 -9.9756 0.2882 H 0 0 0 0 0 0 -2.9352 -8.2140 0.7693 H 0 0 0 0 0 0 -2.3170 -5.8281 0.6136 H 0 0 0 0 0 0 1.0446 -9.3588 -0.3427 H 0 0 0 0 0 0 -0.7602 1.7076 -0.8094 H 0 0 0 0 0 0 -0.7993 1.6566 0.9367 H 0 0 0 0 0 0 1.0151 3.1802 -0.0681 H 0 0 0 0 0 0 1.5793 2.0200 1.1102 H 0 0 0 0 0 0 3.0969 2.0550 -0.8858 H 0 0 0 0 0 0 1.7405 1.6446 -1.9035 H 0 0 0 0 0 0 3.1119 -0.1133 0.1528 H 0 0 0 0 0 0 2.8835 -0.4184 -1.5455 H 0 0 0 0 0 0 2.7382 -8.7837 -0.9128 H 0 0 0 0 0 0 4.1637 -7.3614 -2.5196 H 0 0 0 0 0 0 4.8656 -6.8554 -0.9894 H 0 0 0 0 0 0 5.9015 -8.9953 -2.0460 H 0 0 0 0 0 0 5.4012 -9.1554 -0.3667 H 0 0 0 0 0 0 4.6163 -10.8280 -1.8389 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02679227 > 31.9744 > 7.88876e-05 > 1 > ZINC02679227-421 $$$$ ZINC02728265 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -2.5098 3.0895 2.0064 C 0 0 0 0 0 0 -2.4641 2.5615 0.6098 C 0 0 0 0 0 0 -1.4030 2.3805 -0.2325 C 0 0 0 0 0 0 -1.9879 1.8347 -1.4116 C 0 0 0 0 0 0 -3.3045 1.6891 -1.3087 N 0 0 0 0 0 0 -3.5950 2.1433 -0.0716 N 0 0 0 0 0 0 -4.9742 2.1183 0.3766 C 0 0 0 0 0 0 -5.3188 0.7663 1.0233 C 0 0 0 0 0 0 -6.6833 0.7434 1.5565 N 0 0 0 0 0 0 -7.0628 1.2050 2.7756 C 0 0 0 0 0 0 -6.0329 1.9050 3.8947 S 0 0 0 0 0 0 -8.3921 0.9666 2.9200 N 0 0 0 0 0 0 -9.2688 1.2657 3.9980 C 0 0 0 0 0 0 -9.2718 2.5067 4.6733 C 0 0 0 0 0 0 -10.1936 2.7533 5.7064 C 0 0 0 0 0 0 -11.1438 1.7679 6.0644 C 0 0 0 0 0 0 -11.1576 0.5472 5.3616 C 0 0 0 0 0 0 -10.2331 0.2862 4.3197 C 0 0 0 0 0 0 -10.2153 -0.8797 3.5785 O 0 0 0 0 0 0 -11.1116 -1.9192 3.9446 C 0 0 0 0 0 0 -12.0826 1.9225 7.0609 O 0 0 0 0 0 0 -12.0645 3.1243 7.8178 C 0 0 0 0 0 0 -1.1936 1.4731 -2.6049 N 0 3 0 0 0 0 -1.7786 0.9994 -3.5746 O 0 0 0 0 0 0 0.0188 1.6657 -2.5630 O 0 5 0 0 0 0 -2.9534 2.3598 2.6844 H 0 0 0 0 0 0 -1.5090 3.3187 2.3720 H 0 0 0 0 0 0 -3.1032 4.0024 2.0596 H 0 0 0 0 0 0 -0.3610 2.5950 -0.0495 H 0 0 0 0 0 0 -5.1272 2.9407 1.0754 H 0 0 0 0 0 0 -5.6256 2.3126 -0.4767 H 0 0 0 0 0 0 -5.2288 -0.0215 0.2746 H 0 0 0 0 0 0 -4.5970 0.5177 1.8027 H 0 0 0 0 0 0 -7.3850 0.3440 0.9535 H 0 0 0 0 0 0 -8.8072 0.3288 2.2599 H 0 0 0 0 0 0 -8.5693 3.2819 4.4064 H 0 0 0 0 0 0 -10.1512 3.7097 6.2042 H 0 0 0 0 0 0 -11.9036 -0.1782 5.6454 H 0 0 0 0 0 0 -10.9492 -2.2425 4.9739 H 0 0 0 0 0 0 -12.1509 -1.6113 3.8216 H 0 0 0 0 0 0 -10.9459 -2.7817 3.2993 H 0 0 0 0 0 0 -11.1111 3.2589 8.3305 H 0 0 0 0 0 0 -12.2641 3.9936 7.1900 H 0 0 0 0 0 0 -12.8440 3.0820 8.5785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC02728265 > 19.4842 > 0.000133014 > 1 > ZINC02728265-422 $$$$ ZINC02736025 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -6.5479 -10.2360 1.0013 C 0 0 0 0 0 0 -5.8521 -8.9204 0.8965 C 0 0 0 0 0 0 -4.5198 -8.6242 0.8378 C 0 0 0 0 0 0 -4.4811 -7.2047 0.7460 C 0 0 0 0 0 0 -5.6949 -6.6657 0.7478 N 0 0 0 0 0 0 -6.5332 -7.7184 0.8401 N 0 0 0 0 0 0 -7.9622 -7.4829 0.8676 C 0 0 0 0 0 0 -3.1779 -6.4649 0.6599 C 0 0 0 0 0 0 -2.0872 -7.0355 0.6637 O 0 0 0 0 0 0 -3.3226 -5.1411 0.5796 N 0 0 0 0 0 0 -2.2277 -4.1928 0.4868 C 0 0 0 0 0 0 -2.7605 -2.7590 0.3975 C 0 0 0 0 0 0 -1.6585 -1.8050 0.3019 N 0 0 0 0 0 0 -1.8129 -0.4608 0.2088 C 0 0 0 0 0 0 -3.2887 0.3256 0.1865 S 0 0 0 0 0 0 -0.5835 0.1096 0.1082 N 0 0 0 0 0 0 -0.2422 1.4881 0.0590 C 0 0 0 0 0 0 0.6711 1.9150 -0.9281 C 0 0 0 0 0 0 1.0821 3.2613 -0.9814 C 0 0 0 0 0 0 0.5955 4.1856 -0.0372 C 0 0 0 0 0 0 -0.2976 3.7609 0.9649 C 0 0 0 0 0 0 -0.7087 2.4151 1.0196 C 0 0 0 0 0 0 -7.1513 -10.2839 1.9077 H 0 0 0 0 0 0 -7.2037 -10.3965 0.1456 H 0 0 0 0 0 0 -5.8293 -11.0550 1.0322 H 0 0 0 0 0 0 -3.6823 -9.3061 0.8564 H 0 0 0 0 0 0 -8.3797 -7.8720 1.7961 H 0 0 0 0 0 0 -8.1760 -6.4150 0.8055 H 0 0 0 0 0 0 -8.4327 -7.9857 0.0228 H 0 0 0 0 0 0 -4.2834 -4.8232 0.5880 H 0 0 0 0 0 0 -1.6254 -4.4324 -0.3917 H 0 0 0 0 0 0 -1.5845 -4.3084 1.3614 H 0 0 0 0 0 0 -3.3636 -2.5278 1.2776 H 0 0 0 0 0 0 -3.4070 -2.6533 -0.4760 H 0 0 0 0 0 0 -0.7275 -2.1878 0.3282 H 0 0 0 0 0 0 0.1915 -0.5125 -0.0460 H 0 0 0 0 0 0 1.0527 1.2178 -1.6595 H 0 0 0 0 0 0 1.7705 3.5859 -1.7481 H 0 0 0 0 0 0 0.9085 5.2191 -0.0794 H 0 0 0 0 0 0 -0.6691 4.4663 1.6940 H 0 0 0 0 0 0 -1.3871 2.1016 1.8002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02736025 > -13.9838 > 8.61329e-05 > 1 > ZINC02736025-423 $$$$ ZINC02747175 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.5649 2.0087 -0.1891 C 0 0 0 0 0 0 -0.2174 1.3468 -0.0198 C 0 0 0 0 0 0 0.0069 -0.0814 0.0272 C 0 0 0 0 0 0 1.3455 -0.4283 0.0760 C 0 0 0 0 0 0 2.3424 1.0045 0.1685 S 0 0 0 0 0 0 0.9580 2.0607 0.0948 C 0 0 0 0 0 0 1.1982 3.5112 0.1634 C 0 0 0 0 0 0 0.2859 4.3290 0.2932 O 0 0 0 0 0 0 2.5041 3.8460 0.0750 O 0 0 0 0 0 0 2.9185 5.2045 0.1160 C 0 0 0 0 0 0 3.2705 5.5878 1.5607 C 0 0 0 0 0 0 4.1195 5.3532 -0.8258 C 0 0 0 0 0 0 1.8446 -1.6946 0.0350 N 0 0 0 0 0 0 3.0624 -2.1535 0.3722 C 0 0 0 0 0 0 3.9699 -1.4659 0.8364 O 0 0 0 0 0 0 3.2404 -3.6287 0.1511 C 0 0 0 0 0 0 2.2172 -4.5305 0.5329 C 0 0 0 0 0 0 2.3783 -5.9177 0.3485 C 0 0 0 0 0 0 3.5669 -6.4181 -0.2143 C 0 0 0 0 0 0 4.5918 -5.5297 -0.5909 C 0 0 0 0 0 0 4.4354 -4.1414 -0.4099 C 0 0 0 0 0 0 5.4367 -3.3194 -0.8059 F 0 0 0 0 0 0 -1.0670 -1.1306 -0.0033 C 0 0 0 0 0 0 -0.9427 -2.2077 -0.5787 O 0 0 0 0 0 0 -2.1389 -0.8791 0.7376 N 0 0 0 0 0 0 -1.9712 2.3353 0.7683 H 0 0 0 0 0 0 -1.5020 2.8869 -0.8320 H 0 0 0 0 0 0 -2.2956 1.3573 -0.6669 H 0 0 0 0 0 0 2.1232 5.8582 -0.2462 H 0 0 0 0 0 0 3.6115 6.6214 1.6201 H 0 0 0 0 0 0 2.4030 5.4901 2.2139 H 0 0 0 0 0 0 4.0606 4.9500 1.9583 H 0 0 0 0 0 0 3.8497 5.0805 -1.8464 H 0 0 0 0 0 0 4.4812 6.3814 -0.8427 H 0 0 0 0 0 0 4.9458 4.7114 -0.5183 H 0 0 0 0 0 0 1.1954 -2.3975 -0.2943 H 0 0 0 0 0 0 1.3041 -4.1644 0.9808 H 0 0 0 0 0 0 1.5917 -6.5981 0.6434 H 0 0 0 0 0 0 3.6948 -7.4814 -0.3561 H 0 0 0 0 0 0 5.5057 -5.9080 -1.0244 H 0 0 0 0 0 0 -2.1877 -0.0207 1.2616 H 0 0 0 0 0 0 -2.8644 -1.5758 0.7817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02747175 > 2.82245 > 7.9741e-05 > 1 > ZINC02747175-424 $$$$ ZINC02748536 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.4595 -0.6312 -0.0614 C 0 0 0 0 0 0 -5.3984 0.4155 0.0062 C 0 0 0 0 0 0 -4.9560 1.7515 0.0180 C 0 0 0 0 0 0 -3.5792 2.0392 -0.0366 C 0 0 0 0 0 0 -2.6288 0.9976 -0.1020 C 0 0 0 0 0 0 -3.0809 -0.3455 -0.1162 C 0 0 0 0 0 0 -1.2636 1.3937 -0.1560 N 0 0 0 0 0 0 -0.1435 0.6548 -0.1696 C 0 0 0 0 0 0 -0.1139 -0.5735 -0.1356 O 0 0 0 0 0 0 1.1603 1.4479 -0.2293 C 0 0 0 0 0 0 2.4145 0.5494 -0.2197 C 0 0 0 0 0 0 3.7155 1.3450 -0.2655 C 0 0 0 0 0 0 3.7095 2.5756 -0.3199 O 0 0 0 0 0 0 4.8525 0.6423 -0.2439 N 0 0 0 0 0 0 6.0789 1.2949 -0.2834 N 0 0 0 0 0 0 7.2973 0.6364 -0.2523 C 0 0 0 0 0 0 7.4408 -0.7032 -0.1766 C 0 0 0 0 0 0 8.7832 -1.4133 -0.1314 C 0 0 0 0 0 0 9.9576 -0.4867 -0.4897 C 0 0 0 0 0 0 9.7961 0.8912 0.1645 C 0 0 0 0 0 0 8.4967 1.5713 -0.2989 C 0 0 0 0 0 0 -2.9633 3.9653 -0.0212 Br 0 0 0 0 0 0 -4.7947 -1.6587 -0.0721 H 0 0 0 0 0 0 -6.4552 0.1938 0.0481 H 0 0 0 0 0 0 -5.6704 2.5598 0.0686 H 0 0 0 0 0 0 -2.3957 -1.1773 -0.1702 H 0 0 0 0 0 0 -1.1249 2.3942 -0.1739 H 0 0 0 0 0 0 1.1527 2.0617 -1.1313 H 0 0 0 0 0 0 1.1900 2.1319 0.6201 H 0 0 0 0 0 0 2.4201 -0.0706 0.6778 H 0 0 0 0 0 0 2.3928 -0.1278 -1.0746 H 0 0 0 0 0 0 4.8824 -0.3648 -0.2014 H 0 0 0 0 0 0 6.0209 2.3077 -0.3338 H 0 0 0 0 0 0 6.5795 -1.3508 -0.1219 H 0 0 0 0 0 0 8.9155 -1.8118 0.8750 H 0 0 0 0 0 0 8.7634 -2.2670 -0.8095 H 0 0 0 0 0 0 10.9005 -0.9446 -0.1887 H 0 0 0 0 0 0 10.0075 -0.3641 -1.5727 H 0 0 0 0 0 0 9.7827 0.7776 1.2494 H 0 0 0 0 0 0 10.6521 1.5251 -0.0695 H 0 0 0 0 0 0 8.6168 1.9039 -1.3309 H 0 0 0 0 0 0 8.3083 2.4639 0.2994 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC02748536 > -28.18 > 0.000133169 > 1 > ZINC02748536-425 $$$$ ZINC02785804 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -5.0309 3.6490 0.1893 C 0 0 0 0 0 0 -3.6510 3.0249 0.1626 C 0 0 0 0 0 0 -3.4422 1.7436 0.7114 C 0 0 0 0 0 0 -2.1586 1.1645 0.6890 C 0 0 0 0 0 0 -1.0728 1.8599 0.1202 C 0 0 0 0 0 0 -1.2835 3.1444 -0.4272 C 0 0 0 0 0 0 -2.5670 3.7242 -0.4052 C 0 0 0 0 0 0 0.1406 1.2806 0.1138 N 0 0 0 0 0 0 1.3936 1.7971 -0.4090 C 0 0 0 0 0 0 2.5433 0.8086 -0.2122 C 0 0 0 0 0 0 2.3355 -0.2848 0.3160 O 0 0 0 0 0 0 3.7498 1.1810 -0.6452 N 0 0 0 0 0 0 4.8185 0.2651 -0.5848 N 0 0 0 0 0 0 6.1336 0.5466 -0.4619 C 0 0 0 0 0 0 7.2768 -0.6454 -0.6210 S 0 0 0 0 0 0 6.3480 1.8630 -0.2026 N 0 0 0 0 0 0 7.6543 2.5032 -0.0460 C 0 0 0 0 0 0 8.0931 2.4789 1.4324 C 0 0 0 0 0 0 9.4265 3.2160 1.6331 C 0 0 0 0 0 0 9.3542 4.6577 1.1057 C 0 0 0 0 0 0 8.9178 4.6848 -0.3676 C 0 0 0 0 0 0 7.5821 3.9510 -0.5673 C 0 0 0 0 0 0 -5.1680 4.2192 1.1083 H 0 0 0 0 0 0 -5.1712 4.3219 -0.6572 H 0 0 0 0 0 0 -5.8057 2.8833 0.1409 H 0 0 0 0 0 0 -4.2638 1.1981 1.1526 H 0 0 0 0 0 0 -2.0176 0.1815 1.1138 H 0 0 0 0 0 0 -0.4692 3.6984 -0.8679 H 0 0 0 0 0 0 -2.7135 4.7080 -0.8262 H 0 0 0 0 0 0 0.2504 0.3536 0.5158 H 0 0 0 0 0 0 1.2821 2.0076 -1.4736 H 0 0 0 0 0 0 1.6373 2.7332 0.0951 H 0 0 0 0 0 0 3.9570 2.0003 -1.1947 H 0 0 0 0 0 0 4.4809 -0.6893 -0.6480 H 0 0 0 0 0 0 5.5404 2.4325 -0.0153 H 0 0 0 0 0 0 8.4011 1.9771 -0.6433 H 0 0 0 0 0 0 7.3273 2.9379 2.0590 H 0 0 0 0 0 0 8.1943 1.4481 1.7758 H 0 0 0 0 0 0 10.2208 2.6757 1.1158 H 0 0 0 0 0 0 9.6949 3.2178 2.6902 H 0 0 0 0 0 0 10.3250 5.1427 1.2158 H 0 0 0 0 0 0 8.6519 5.2348 1.7090 H 0 0 0 0 0 0 9.6867 4.2173 -0.9847 H 0 0 0 0 0 0 8.8324 5.7162 -0.7117 H 0 0 0 0 0 0 7.3219 3.9535 -1.6267 H 0 0 0 0 0 0 6.7928 4.4982 -0.0501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 M END > ZINC02785804 > -27.8079 > 6.46433e-05 > 1 > ZINC02785804-426 $$$$ ZINC02795643 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 5.2319 3.9855 2.5824 C 0 0 0 0 0 0 4.8906 3.0965 1.4255 C 0 0 0 0 0 0 5.6891 2.7140 0.3173 C 0 0 0 0 0 0 4.9222 1.8953 -0.4559 C 0 0 0 0 0 0 3.7048 1.8151 0.2017 N 0 0 0 0 0 0 3.6885 2.5456 1.3452 N 0 0 0 0 0 0 2.5075 1.0788 -0.1640 C 0 0 0 0 0 0 1.3486 2.0096 -0.5799 C 0 0 1 0 0 0 1.1462 2.6868 0.2513 H 0 0 0 0 0 0 1.6912 2.8713 -1.8112 C 0 0 0 0 0 0 0.0887 1.1808 -0.8454 C 0 0 0 0 0 0 0.1063 0.3344 -1.7374 O 0 0 0 0 0 0 -0.9659 1.4355 -0.0521 N 0 0 0 0 0 0 -2.2572 0.8420 -0.0557 C 0 0 0 0 0 0 -2.8094 0.1740 -1.1748 C 0 0 0 0 0 0 -4.1058 -0.3736 -1.1097 C 0 0 0 0 0 0 -4.8712 -0.2653 0.0734 C 0 0 0 0 0 0 -4.3308 0.4265 1.1772 C 0 0 0 0 0 0 -3.0349 0.9747 1.1139 C 0 0 0 0 0 0 -6.2577 -0.8330 0.1558 C 0 0 0 0 0 0 -7.1294 -0.3274 0.8521 O 0 0 0 0 0 0 -6.4677 -1.9605 -0.5106 N 0 0 0 0 0 0 5.2198 1.1942 -1.7398 C 0 0 0 0 0 0 7.5953 3.2754 -0.0476 Br 0 0 0 0 0 0 5.0768 3.4700 3.5299 H 0 0 0 0 0 0 6.2741 4.3019 2.5424 H 0 0 0 0 0 0 4.6113 4.8811 2.5816 H 0 0 0 0 0 0 2.2149 0.4672 0.6912 H 0 0 0 0 0 0 2.7443 0.3811 -0.9680 H 0 0 0 0 0 0 0.8375 3.4759 -2.1197 H 0 0 0 0 0 0 2.5136 3.5551 -1.6006 H 0 0 0 0 0 0 1.9790 2.2513 -2.6611 H 0 0 0 0 0 0 -0.7981 2.1074 0.6794 H 0 0 0 0 0 0 -2.2610 0.0817 -2.1005 H 0 0 0 0 0 0 -4.5094 -0.8619 -1.9841 H 0 0 0 0 0 0 -4.9170 0.5352 2.0793 H 0 0 0 0 0 0 -2.6461 1.4943 1.9775 H 0 0 0 0 0 0 -5.7116 -2.3878 -1.0177 H 0 0 0 0 0 0 -7.3794 -2.3821 -0.4479 H 0 0 0 0 0 0 4.4963 1.4667 -2.5080 H 0 0 0 0 0 0 6.2119 1.4582 -2.1061 H 0 0 0 0 0 0 5.1883 0.1130 -1.6070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC02795643 > 8_R_11_7_10_9 > -34.0016 > 0.000137165 > 1 > 8_R_11_7_10_9 > 8_R_11_7_10_9 > ZINC02795643-427 $$$$ ZINC02795644 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 3.8272 -9.6444 -1.5682 C 0 0 0 0 0 0 3.7765 -8.4016 -0.7328 C 0 0 0 0 0 0 3.5636 -8.2600 0.6623 C 0 0 0 0 0 0 3.6120 -6.9255 0.9328 C 0 0 0 0 0 0 3.8443 -6.3156 -0.2895 N 0 0 0 0 0 0 3.9437 -7.2163 -1.2989 N 0 0 0 0 0 0 3.9823 -4.8997 -0.5889 C 0 0 0 0 0 0 2.6326 -4.2320 -0.9416 C 0 0 2 0 0 0 1.9078 -4.5298 -0.1831 H 0 0 0 0 0 0 2.0941 -4.6700 -2.3165 C 0 0 0 0 0 0 2.7565 -2.7049 -0.8899 C 0 0 0 0 0 0 3.7603 -2.1617 -1.3449 O 0 0 0 0 0 0 1.7199 -2.0497 -0.3391 N 0 0 0 0 0 0 1.5570 -0.6541 -0.1272 C 0 0 0 0 0 0 2.6411 0.2469 -0.0034 C 0 0 0 0 0 0 2.4047 1.6146 0.2367 C 0 0 0 0 0 0 1.0881 2.1069 0.3506 C 0 0 0 0 0 0 0.0061 1.2033 0.2521 C 0 0 0 0 0 0 0.2409 -0.1660 0.0169 C 0 0 0 0 0 0 0.8589 3.5651 0.6179 C 0 0 0 0 0 0 1.6349 4.2368 1.2858 O 0 0 0 0 0 0 -0.2001 4.1061 0.0302 N 0 0 0 0 0 0 3.4633 -6.1767 2.2157 C 0 0 0 0 0 0 3.2488 -9.7465 1.9937 Br 0 0 0 0 0 0 4.7944 -9.7431 -2.0606 H 0 0 0 0 0 0 3.6702 -10.5352 -0.9604 H 0 0 0 0 0 0 3.0582 -9.6269 -2.3400 H 0 0 0 0 0 0 4.6905 -4.7829 -1.4115 H 0 0 0 0 0 0 4.4431 -4.4108 0.2706 H 0 0 0 0 0 0 1.1813 -4.1357 -2.5814 H 0 0 0 0 0 0 2.8272 -4.4819 -3.1022 H 0 0 0 0 0 0 1.8640 -5.7353 -2.3306 H 0 0 0 0 0 0 0.9267 -2.6225 -0.1027 H 0 0 0 0 0 0 3.6646 -0.0903 -0.0784 H 0 0 0 0 0 0 3.2415 2.2925 0.3342 H 0 0 0 0 0 0 -1.0094 1.5506 0.3725 H 0 0 0 0 0 0 -0.6028 -0.8369 -0.0534 H 0 0 0 0 0 0 -0.7750 3.5469 -0.5759 H 0 0 0 0 0 0 -0.3572 5.0914 0.1629 H 0 0 0 0 0 0 2.6923 -5.4112 2.1343 H 0 0 0 0 0 0 3.1839 -6.8488 3.0272 H 0 0 0 0 0 0 4.4001 -5.6923 2.4905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC02795644 > 8_S_11_7_10_9 > -30.1815 > 0.000161263 > 1 > 8_S_11_7_10_9 > 8_S_11_7_10_9 > ZINC02795644-428 $$$$ ZINC02799660 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.7849 1.9006 -1.7969 C 0 0 0 0 0 0 1.3120 0.6474 -1.0853 C 0 0 0 0 0 0 1.1690 -0.5546 -1.8095 C 0 0 0 0 0 0 0.7310 -1.7239 -1.1620 C 0 0 0 0 0 0 0.4342 -1.6935 0.2123 C 0 0 0 0 0 0 0.5749 -0.4960 0.9394 C 0 0 0 0 0 0 1.0164 0.6878 0.2965 C 0 0 0 0 0 0 1.1778 1.8957 0.9397 O 0 0 0 0 0 0 0.9249 1.9587 2.3431 C 0 0 0 0 0 0 1.2105 3.3773 2.8406 C 0 0 0 0 0 0 1.2174 3.6342 4.0423 O 0 0 0 0 0 0 1.4404 4.3066 1.9083 N 0 0 0 0 0 0 1.6946 5.6450 2.2701 N 0 0 0 0 0 0 2.5048 6.5188 1.6333 C 0 0 0 0 0 0 2.5209 8.1175 2.0787 S 0 0 0 0 0 0 3.2433 5.8954 0.6759 N 0 0 0 0 0 0 4.1318 6.4284 -0.2987 C 0 0 0 0 0 0 4.2420 7.7020 -0.7842 C 0 0 0 0 0 0 5.2310 7.6515 -1.7446 N 0 0 0 0 0 0 5.7349 6.4048 -1.8956 N 0 0 0 0 0 0 5.0792 5.6560 -1.0246 C 0 0 0 0 0 0 5.3935 4.1929 -0.9263 C 0 0 0 0 0 0 5.7506 8.7237 -2.5641 C 0 0 0 0 0 0 2.6784 2.2942 -1.3127 H 0 0 0 0 0 0 2.0258 1.7025 -2.8416 H 0 0 0 0 0 0 1.0091 2.6659 -1.7665 H 0 0 0 0 0 0 1.3941 -0.5868 -2.8659 H 0 0 0 0 0 0 0.6225 -2.6432 -1.7196 H 0 0 0 0 0 0 0.0972 -2.5910 0.7106 H 0 0 0 0 0 0 0.3352 -0.5166 1.9914 H 0 0 0 0 0 0 -0.1155 1.7142 2.5614 H 0 0 0 0 0 0 1.5687 1.2638 2.8845 H 0 0 0 0 0 0 1.3392 4.1571 0.9145 H 0 0 0 0 0 0 1.1706 5.9082 3.0970 H 0 0 0 0 0 0 3.2121 4.8900 0.7084 H 0 0 0 0 0 0 3.7214 8.6183 -0.5470 H 0 0 0 0 0 0 4.8273 3.6240 -1.6629 H 0 0 0 0 0 0 6.4525 4.0072 -1.1072 H 0 0 0 0 0 0 5.1569 3.8006 0.0622 H 0 0 0 0 0 0 5.5643 8.5052 -3.6158 H 0 0 0 0 0 0 5.2667 9.6651 -2.3037 H 0 0 0 0 0 0 6.8248 8.8200 -2.4038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC02799660 > -24.957 > 0.000192371 > 1 > ZINC02799660-429 $$$$ ZINC02802716 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.1597 0.3462 -6.5572 C 0 0 0 0 0 0 -0.2137 -0.0988 -5.0931 C 0 0 0 0 0 0 -1.0621 0.7769 -4.3715 O 0 0 0 0 0 0 -1.2531 0.5772 -3.0533 C 0 0 0 0 0 0 -0.7327 -0.3451 -2.4229 O 0 0 0 0 0 0 -2.1626 1.5862 -2.4355 C 0 0 0 0 0 0 -2.7605 2.6200 -3.1955 C 0 0 0 0 0 0 -3.6115 3.5598 -2.5817 C 0 0 0 0 0 0 -3.8639 3.4943 -1.1932 C 0 0 0 0 0 0 -3.2901 2.4526 -0.4369 C 0 0 0 0 0 0 -2.4408 1.5119 -1.0518 C 0 0 0 0 0 0 -4.7568 4.3863 -0.5407 N 0 0 0 0 0 0 -4.7930 5.7445 -0.5839 C 0 0 0 0 0 0 -3.6947 6.7449 -1.3538 S 0 0 0 0 0 0 -5.8821 6.1569 0.1135 N 0 0 0 0 0 0 -6.2547 7.4885 0.4223 C 0 0 0 0 0 0 -7.4454 8.0687 0.0974 C 0 0 0 0 0 0 -7.3919 9.3195 0.6722 N 0 0 0 0 0 0 -8.1128 10.0255 0.6070 H 0 0 0 0 0 0 -6.2516 9.5448 1.3615 N 0 0 0 0 0 0 -5.5449 8.4327 1.2216 C 0 0 0 0 0 0 -4.2108 8.3192 1.8975 C 0 0 0 0 0 0 -8.6132 7.5843 -0.6933 C 0 0 0 0 0 0 -1.1511 0.3252 -7.0101 H 0 0 0 0 0 0 0.2286 1.3613 -6.6437 H 0 0 0 0 0 0 0.4879 -0.3103 -7.1383 H 0 0 0 0 0 0 0.7872 -0.0865 -4.6587 H 0 0 0 0 0 0 -0.5899 -1.1206 -5.0232 H 0 0 0 0 0 0 -2.5753 2.7064 -4.2565 H 0 0 0 0 0 0 -4.0630 4.3347 -3.1848 H 0 0 0 0 0 0 -3.4840 2.3731 0.6228 H 0 0 0 0 0 0 -1.9977 0.7282 -0.4529 H 0 0 0 0 0 0 -5.3660 3.9462 0.1278 H 0 0 0 0 0 0 -6.5633 5.4596 0.3612 H 0 0 0 0 0 0 -3.4310 8.7743 1.2872 H 0 0 0 0 0 0 -4.2135 8.8201 2.8653 H 0 0 0 0 0 0 -3.9384 7.2774 2.0614 H 0 0 0 0 0 0 -9.3448 7.1011 -0.0460 H 0 0 0 0 0 0 -9.1057 8.4074 -1.2111 H 0 0 0 0 0 0 -8.2959 6.8627 -1.4464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 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 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02802716 > 0.820169 > 0.00015568 > 1 > ZINC02802716-430 $$$$ ZINC02807219 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.8686 -0.9566 2.5896 C 0 0 0 0 0 0 3.5138 -0.2774 1.2756 C 0 0 0 0 0 0 3.1721 1.0223 1.0846 C 0 0 0 0 0 0 2.9270 1.5849 -0.3257 C 0 0 1 0 0 0 1.8859 2.7039 -0.3985 C 0 0 0 0 0 0 0.5159 2.6415 -0.0788 C 0 0 0 0 0 0 -0.2538 3.8189 -0.2157 C 0 0 0 0 0 0 0.3425 5.0245 -0.6618 C 0 0 0 0 0 0 1.7188 5.0739 -0.9788 C 0 0 0 0 0 0 2.4606 3.8902 -0.8349 C 0 0 0 0 0 0 3.8164 3.6768 -1.0689 N 0 0 0 0 0 0 4.1519 2.4109 -0.7965 C 0 0 0 0 0 0 5.2884 1.9547 -0.9034 O 0 0 0 0 0 0 2.6549 0.4148 -1.2876 C 0 0 0 0 0 0 3.0298 -0.8489 -0.9795 C 0 0 0 0 0 0 3.5805 -1.1708 0.2336 O 0 0 0 0 0 0 2.8894 -1.9582 -1.7908 N 0 0 0 0 0 0 2.0134 0.6913 -2.5450 C 0 0 0 0 0 0 1.4772 0.9692 -3.6069 C 0 0 0 0 0 0 3.0144 1.9587 2.2299 C 0 0 0 0 0 0 3.4713 3.1031 2.2512 O 0 0 0 0 0 0 2.2942 1.4223 3.2402 O 0 0 0 0 0 0 2.0015 2.1776 4.4071 C 0 0 0 0 0 0 0.6669 2.9131 4.2150 C 0 0 0 0 0 0 1.9588 1.2037 5.5901 C 0 0 0 0 0 0 4.3783 -1.9025 2.4052 H 0 0 0 0 0 0 4.5328 -0.3320 3.1875 H 0 0 0 0 0 0 2.9678 -1.1657 3.1668 H 0 0 0 0 0 0 0.0684 1.7189 0.2616 H 0 0 0 0 0 0 -1.3073 3.7989 0.0235 H 0 0 0 0 0 0 -0.2601 5.9158 -0.7584 H 0 0 0 0 0 0 2.1797 5.9912 -1.3147 H 0 0 0 0 0 0 4.4610 4.3910 -1.3645 H 0 0 0 0 0 0 2.6759 -1.8385 -2.7704 H 0 0 0 0 0 0 3.3698 -2.8130 -1.5511 H 0 0 0 0 0 0 1.0063 1.2257 -4.5291 H 0 0 0 0 0 0 2.7913 2.9064 4.5979 H 0 0 0 0 0 0 -0.1466 2.2146 4.0178 H 0 0 0 0 0 0 0.4071 3.4915 5.1016 H 0 0 0 0 0 0 0.7211 3.6066 3.3748 H 0 0 0 0 0 0 1.1915 0.4419 5.4495 H 0 0 0 0 0 0 2.9157 0.6945 5.7078 H 0 0 0 0 0 0 1.7461 1.7274 6.5222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 3 0 0 0 19 36 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 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02807219 > 4_S_12_3_14_5 > 13.9388 > 0.000155312 > 1 > 4_S_12_3_14_5 > 4_S_12_3_14_5 > ZINC02807219-431 $$$$ ZINC02826730 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.6423 -2.1609 -0.6064 C 0 0 0 0 0 0 0.9578 -0.6803 -0.5600 C 0 0 0 0 0 0 0.0353 0.2248 0.0021 C 0 0 0 0 0 0 0.3293 1.6014 0.0431 C 0 0 0 0 0 0 1.5495 2.0893 -0.4710 C 0 0 0 0 0 0 2.4656 1.1789 -1.0438 C 0 0 0 0 0 0 2.1730 -0.1978 -1.0856 C 0 0 0 0 0 0 1.7842 3.4164 -0.4325 N 0 0 0 0 0 0 2.8855 4.2076 -0.2050 C 0 0 0 0 0 0 2.5976 5.4924 -0.1416 N 0 0 0 0 0 0 3.6751 6.2367 0.0931 C 0 0 0 0 0 0 4.9281 5.8196 0.2502 N 0 0 0 0 0 0 5.0202 4.5129 0.1512 C 0 0 0 0 0 0 4.0708 3.6306 -0.0689 N 0 0 0 0 0 0 6.2723 4.0085 0.2981 N 0 0 0 0 0 0 3.4441 7.7180 0.2353 C 0 0 0 0 0 0 3.0766 8.0933 1.9689 S 0 0 0 0 0 0 3.1287 9.8585 1.9169 C 0 0 0 0 0 0 3.0261 10.4461 0.7294 N 0 0 0 0 0 0 3.0498 11.7877 0.7224 C 0 0 0 0 0 0 3.1799 12.5296 1.9047 C 0 0 0 0 0 0 3.2756 11.7925 3.0939 C 0 0 0 0 0 0 3.2496 10.4527 3.0948 N 0 0 0 0 0 0 3.4215 12.4703 4.4380 C 0 0 0 0 0 0 2.9387 12.4616 -0.6269 C 0 0 0 0 0 0 0.1277 -2.4067 -1.5355 H 0 0 0 0 0 0 1.5550 -2.7549 -0.5509 H 0 0 0 0 0 0 0.0029 -2.4496 0.2283 H 0 0 0 0 0 0 -0.9018 -0.1312 0.4045 H 0 0 0 0 0 0 -0.3912 2.2768 0.4806 H 0 0 0 0 0 0 3.4003 1.5286 -1.4574 H 0 0 0 0 0 0 2.8877 -0.8778 -1.5251 H 0 0 0 0 0 0 0.9522 3.9794 -0.3991 H 0 0 0 0 0 0 6.9406 4.6193 0.7357 H 0 0 0 0 0 0 6.3235 3.0239 0.4977 H 0 0 0 0 0 0 4.3346 8.2623 -0.0813 H 0 0 0 0 0 0 2.6175 8.0387 -0.3992 H 0 0 0 0 0 0 3.2047 13.6098 1.9013 H 0 0 0 0 0 0 4.4755 12.6291 4.6641 H 0 0 0 0 0 0 2.9149 13.4351 4.4429 H 0 0 0 0 0 0 2.9897 11.8562 5.2290 H 0 0 0 0 0 0 3.9283 12.5836 -1.0667 H 0 0 0 0 0 0 2.3306 11.8654 -1.3078 H 0 0 0 0 0 0 2.4771 13.4443 -0.5330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 23 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 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02826730 > -338.011 > 6.89107e-05 > 1 > ZINC02826730-432 $$$$ ZINC02837728 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.8338 5.2707 -6.3770 C 0 0 0 0 0 0 -3.7016 4.5596 -6.2578 C 0 0 0 0 0 0 -2.9274 4.3812 -4.9707 C 0 0 0 0 0 0 -2.8275 3.0027 -4.6530 O 0 0 0 0 0 0 -2.1294 2.6328 -3.5217 C 0 0 0 0 0 0 -1.5230 3.5549 -2.6312 C 0 0 0 0 0 0 -0.8262 3.1019 -1.4946 C 0 0 0 0 0 0 -0.7188 1.7212 -1.2271 C 0 0 0 0 0 0 -1.3217 0.8007 -2.1085 C 0 0 0 0 0 0 -2.0211 1.2514 -3.2443 C 0 0 0 0 0 0 -2.7456 0.0901 -4.2978 Cl 0 0 0 0 0 0 0.0374 1.2290 0.0037 C 0 0 1 0 0 0 0.0871 0.1393 -0.0317 H 0 0 0 0 0 0 1.4777 1.7190 0.0098 C 0 0 0 0 0 0 1.9827 2.4798 1.0088 C 0 0 0 0 0 0 1.2287 2.8592 2.0933 O 0 0 0 0 0 0 -0.0495 2.3772 2.2466 C 0 0 0 0 0 0 -0.6468 1.6015 1.3147 C 0 0 0 0 0 0 -1.9856 1.0254 1.5929 C 0 0 0 0 0 0 -2.5039 0.1519 0.9000 O 0 0 0 0 0 0 -2.7489 1.5359 2.8177 C 0 0 0 0 0 0 -1.7953 1.8163 3.9907 C 0 0 0 0 0 0 -0.6620 2.7707 3.5810 C 0 0 0 0 0 0 3.2732 2.9678 1.0823 N 0 0 0 0 0 0 2.2820 1.3134 -1.0990 C 0 0 0 0 0 0 2.9717 0.9946 -1.9730 N 0 0 0 0 0 0 -5.2747 5.7752 -5.5295 H 0 0 0 0 0 0 -5.3381 5.3553 -7.3287 H 0 0 0 0 0 0 -3.2904 4.0648 -7.1261 H 0 0 0 0 0 0 -3.4286 4.9217 -4.1659 H 0 0 0 0 0 0 -1.9345 4.8122 -5.1080 H 0 0 0 0 0 0 -1.5784 4.6194 -2.7969 H 0 0 0 0 0 0 -0.3738 3.8231 -0.8282 H 0 0 0 0 0 0 -1.2637 -0.2608 -1.9163 H 0 0 0 0 0 0 -3.4990 0.7983 3.1046 H 0 0 0 0 0 0 -3.2835 2.4428 2.5354 H 0 0 0 0 0 0 -1.3694 0.8738 4.3391 H 0 0 0 0 0 0 -2.3479 2.2313 4.8342 H 0 0 0 0 0 0 0.1118 2.7944 4.3496 H 0 0 0 0 0 0 -1.0449 3.7879 3.4879 H 0 0 0 0 0 0 3.9796 2.7835 0.3805 H 0 0 0 0 0 0 3.5786 3.5227 1.8706 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 18 1 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 24 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 3 0 0 0 M END > ZINC02837728 > 12_S_18_14_8_13 > 38.488 > 4.32236e-05 > 1 > 12_S_18_14_8_13 > 12_S_18_14_8_13 > ZINC02837728-433 $$$$ ZINC02838595 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.3145 2.2348 0.8250 C 0 0 0 0 0 0 -0.9491 2.3981 0.2456 C 0 0 0 0 0 0 0.0134 1.4827 -0.0820 C 0 0 0 0 0 0 1.0787 2.2665 -0.5758 C 0 0 0 0 0 0 0.8385 3.5638 -0.5695 N 0 0 0 0 0 0 -0.4107 3.6335 -0.0603 N 0 0 0 0 0 0 -0.8733 4.5233 0.0745 H 0 0 0 0 0 0 2.2784 1.7753 -1.0152 O 0 0 0 0 0 0 2.4919 0.4233 -0.8253 C 0 0 0 0 0 0 1.5391 -0.4276 -0.3457 C 0 0 0 0 0 0 0.0991 -0.0145 -0.0137 C 0 0 1 0 0 0 -0.5226 -0.4446 -0.7993 H 0 0 0 0 0 0 -0.3899 -0.5428 1.3291 C 0 0 0 0 0 0 -1.4316 -1.4927 1.3850 C 0 0 0 0 0 0 -1.8990 -1.9831 2.6304 C 0 0 0 0 0 0 -1.3033 -1.5066 3.8223 C 0 0 0 0 0 0 -0.2643 -0.5533 3.7676 C 0 0 0 0 0 0 0.1929 -0.0785 2.5262 C 0 0 0 0 0 0 0.4634 0.0366 5.2184 Cl 0 0 0 0 0 0 -1.7441 -1.9502 5.0427 O 0 0 0 0 0 0 -1.2479 -3.2309 5.3925 C 0 0 0 0 0 0 -1.6590 -3.5773 6.8064 C 0 0 0 0 0 0 -2.4020 -4.6422 7.1463 C 0 0 0 0 0 0 -2.9198 -2.9029 2.7552 O 0 0 0 0 0 0 -3.4912 -3.4479 1.5757 C 0 0 0 0 0 0 1.8259 -1.8149 -0.1581 C 0 0 0 0 0 0 2.0662 -2.9418 -0.0364 N 0 0 0 0 0 0 3.7845 0.0619 -1.1702 N 0 0 0 0 0 0 -2.2651 2.1720 1.9125 H 0 0 0 0 0 0 -2.9621 3.0710 0.5613 H 0 0 0 0 0 0 -2.7836 1.3210 0.4600 H 0 0 0 0 0 0 -1.8662 -1.8337 0.4580 H 0 0 0 0 0 0 0.9873 0.6539 2.4983 H 0 0 0 0 0 0 -1.6177 -3.9910 4.7029 H 0 0 0 0 0 0 -0.1579 -3.2411 5.3376 H 0 0 0 0 0 0 -1.3167 -2.8987 7.5745 H 0 0 0 0 0 0 -2.6623 -4.8322 8.1773 H 0 0 0 0 0 0 -2.7620 -5.3368 6.4011 H 0 0 0 0 0 0 -4.2525 -4.1778 1.8506 H 0 0 0 0 0 0 -3.9761 -2.6774 0.9750 H 0 0 0 0 0 0 -2.7438 -3.9638 0.9712 H 0 0 0 0 0 0 4.1564 -0.8736 -1.0649 H 0 0 0 0 0 0 4.4453 0.7593 -1.4879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 11 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 6 7 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 10 26 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 32 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 3 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC02838595 > 11_R_3_10_13_12 > 55.9636 > 8.6052e-05 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC02838595-434 $$$$ ZINC02838595 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.3206 2.1790 0.7585 C 0 0 0 0 0 0 -0.9335 2.4270 0.2444 C 0 0 0 0 0 0 0.0867 1.4730 -0.0577 C 0 0 0 0 0 0 1.1094 2.2626 -0.4662 C 0 0 0 0 0 0 0.7403 3.5766 -0.4137 N 0 0 0 0 0 0 -0.5340 3.6817 0.0270 N 0 0 0 0 0 0 1.3096 4.3754 -0.6568 H 0 0 0 0 0 0 2.3142 1.7759 -0.8501 O 0 0 0 0 0 0 2.5419 0.4197 -0.7304 C 0 0 0 0 0 0 1.5791 -0.4505 -0.3180 C 0 0 0 0 0 0 0.1444 -0.0267 0.0064 C 0 0 1 0 0 0 -0.4820 -0.4461 -0.7815 H 0 0 0 0 0 0 -0.3505 -0.5495 1.3485 C 0 0 0 0 0 0 -1.4205 -1.4675 1.4051 C 0 0 0 0 0 0 -1.8915 -1.9555 2.6502 C 0 0 0 0 0 0 -1.2689 -1.5113 3.8408 C 0 0 0 0 0 0 -0.2031 -0.5881 3.7856 C 0 0 0 0 0 0 0.2551 -0.1131 2.5446 C 0 0 0 0 0 0 0.5595 -0.0392 5.2346 Cl 0 0 0 0 0 0 -1.7089 -1.9564 5.0611 O 0 0 0 0 0 0 -1.2516 -3.2573 5.3884 C 0 0 0 0 0 0 -1.6527 -3.6063 6.8046 C 0 0 0 0 0 0 -2.4248 -4.6504 7.1441 C 0 0 0 0 0 0 -2.9384 -2.8455 2.7757 O 0 0 0 0 0 0 -3.5722 -3.3202 1.5977 C 0 0 0 0 0 0 1.8471 -1.8485 -0.1967 C 0 0 0 0 0 0 2.0801 -2.9813 -0.1286 N 0 0 0 0 0 0 3.8428 0.0847 -1.0654 N 0 0 0 0 0 0 -2.3056 1.9772 1.8296 H 0 0 0 0 0 0 -2.9688 3.0396 0.5913 H 0 0 0 0 0 0 -2.7747 1.3209 0.2642 H 0 0 0 0 0 0 -1.8732 -1.7862 0.4790 H 0 0 0 0 0 0 1.0695 0.5969 2.5170 H 0 0 0 0 0 0 -1.6577 -3.9962 4.6961 H 0 0 0 0 0 0 -0.1636 -3.3039 5.3164 H 0 0 0 0 0 0 -1.2771 -2.9479 7.5746 H 0 0 0 0 0 0 -2.6758 -4.8434 8.1769 H 0 0 0 0 0 0 -2.8184 -5.3244 6.3970 H 0 0 0 0 0 0 -4.3650 -4.0157 1.8729 H 0 0 0 0 0 0 -4.0300 -2.5056 1.0351 H 0 0 0 0 0 0 -2.8718 -3.8569 0.9562 H 0 0 0 0 0 0 4.2088 -0.8580 -1.0120 H 0 0 0 0 0 0 4.5101 0.7922 -1.3425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 6 2 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 5 6 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 10 26 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 32 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 3 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC02838595 > 11_R_3_10_13_12 > 49.2463 > 0.000129707 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC02838595-435 $$$$ ZINC02838596 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.1003 1.4917 3.2931 C 0 0 0 0 0 0 -2.4780 0.2671 2.5286 C 0 0 0 0 0 0 -2.6350 0.0466 1.1876 C 0 0 0 0 0 0 -2.9897 -1.3173 1.1032 C 0 0 0 0 0 0 -3.0556 -1.9281 2.2708 N 0 0 0 0 0 0 -2.7369 -0.9447 3.1404 N 0 0 0 0 0 0 -2.6965 -1.1181 4.1365 H 0 0 0 0 0 0 -3.2344 -1.9955 -0.0604 O 0 0 0 0 0 0 -2.9750 -1.3115 -1.2328 C 0 0 0 0 0 0 -2.6159 0.0043 -1.2709 C 0 0 0 0 0 0 -2.5123 0.9084 -0.0355 C 0 0 2 0 0 0 -3.3690 1.5811 -0.0863 H 0 0 0 0 0 0 -1.2426 1.7497 -0.0033 C 0 0 0 0 0 0 -1.3146 3.1542 -0.1174 C 0 0 0 0 0 0 -0.1387 3.9452 -0.0800 C 0 0 0 0 0 0 1.1137 3.3053 0.0729 C 0 0 0 0 0 0 1.1871 1.9009 0.1906 C 0 0 0 0 0 0 0.0140 1.1278 0.1472 C 0 0 0 0 0 0 2.7118 1.1130 0.3816 Cl 0 0 0 0 0 0 2.2651 4.0477 0.1277 O 0 0 0 0 0 0 2.7365 4.4514 -1.1464 C 0 0 0 0 0 0 4.0460 5.1947 -1.0030 C 0 0 0 0 0 0 5.2072 4.8084 -1.5544 C 0 0 0 0 0 0 -0.1390 5.3215 -0.1771 O 0 0 0 0 0 0 -1.3728 5.9856 -0.4046 C 0 0 0 0 0 0 -2.3467 0.6525 -2.5157 C 0 0 0 0 0 0 -2.1572 1.1702 -3.5348 N 0 0 0 0 0 0 -3.1150 -2.1335 -2.3395 N 0 0 0 0 0 0 -2.5024 2.3857 2.8162 H 0 0 0 0 0 0 -2.4812 1.4576 4.3139 H 0 0 0 0 0 0 -1.0159 1.5972 3.3376 H 0 0 0 0 0 0 -2.2855 3.6114 -0.2301 H 0 0 0 0 0 0 0.0834 0.0533 0.2417 H 0 0 0 0 0 0 2.8734 3.5806 -1.7904 H 0 0 0 0 0 0 2.0166 5.1098 -1.6342 H 0 0 0 0 0 0 4.0122 6.0949 -0.4065 H 0 0 0 0 0 0 5.2742 3.9112 -2.1528 H 0 0 0 0 0 0 6.1094 5.3850 -1.4119 H 0 0 0 0 0 0 -1.1923 7.0568 -0.4930 H 0 0 0 0 0 0 -1.8404 5.6530 -1.3325 H 0 0 0 0 0 0 -2.0647 5.8362 0.4252 H 0 0 0 0 0 0 -3.3520 -3.1108 -2.2268 H 0 0 0 0 0 0 -2.9278 -1.8382 -3.2894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 11 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 6 7 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 10 26 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 32 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 3 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC02838596 > 11_S_3_10_13_12 > 55.9527 > 6.92293e-05 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC02838596-436 $$$$ ZINC02838596 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.1758 1.5322 3.2425 C 0 0 0 0 0 0 -2.4890 0.2435 2.5418 C 0 0 0 0 0 0 -2.6081 0.0004 1.1386 C 0 0 0 0 0 0 -2.8872 -1.3250 1.0973 C 0 0 0 0 0 0 -2.9309 -1.8370 2.3628 N 0 0 0 0 0 0 -2.6851 -0.8605 3.2655 N 0 0 0 0 0 0 -3.1131 -2.7969 2.6214 H 0 0 0 0 0 0 -3.0750 -2.0075 -0.0581 O 0 0 0 0 0 0 -2.8796 -1.3423 -1.2517 C 0 0 0 0 0 0 -2.5853 -0.0141 -1.3097 C 0 0 0 0 0 0 -2.4890 0.8817 -0.0721 C 0 0 2 0 0 0 -3.3469 1.5533 -0.1155 H 0 0 0 0 0 0 -1.2186 1.7207 -0.0315 C 0 0 0 0 0 0 -1.2913 3.1280 -0.1018 C 0 0 0 0 0 0 -0.1142 3.9172 -0.0596 C 0 0 0 0 0 0 1.1403 3.2723 0.0506 C 0 0 0 0 0 0 1.2140 1.8651 0.1271 C 0 0 0 0 0 0 0.0394 1.0943 0.0828 C 0 0 0 0 0 0 2.7412 1.0706 0.2637 Cl 0 0 0 0 0 0 2.2939 4.0116 0.1046 O 0 0 0 0 0 0 2.7368 4.4598 -1.1648 C 0 0 0 0 0 0 4.0535 5.1912 -1.0257 C 0 0 0 0 0 0 5.1987 4.8212 -1.6199 C 0 0 0 0 0 0 -0.1149 5.2958 -0.1156 O 0 0 0 0 0 0 -1.3571 5.9696 -0.2494 C 0 0 0 0 0 0 -2.3808 0.6454 -2.5604 C 0 0 0 0 0 0 -2.2426 1.1643 -3.5870 N 0 0 0 0 0 0 -3.0090 -2.1886 -2.3397 N 0 0 0 0 0 0 -2.7046 2.3669 2.7837 H 0 0 0 0 0 0 -2.4623 1.4955 4.2939 H 0 0 0 0 0 0 -1.1084 1.7480 3.1961 H 0 0 0 0 0 0 -2.2635 3.5886 -0.1853 H 0 0 0 0 0 0 0.1097 0.0177 0.1467 H 0 0 0 0 0 0 2.8536 3.6127 -1.8434 H 0 0 0 0 0 0 2.0094 5.1391 -1.6108 H 0 0 0 0 0 0 4.0390 6.0681 -0.3947 H 0 0 0 0 0 0 5.2464 3.9472 -2.2534 H 0 0 0 0 0 0 6.1072 5.3881 -1.4777 H 0 0 0 0 0 0 -1.1794 7.0442 -0.2905 H 0 0 0 0 0 0 -1.8682 5.6853 -1.1702 H 0 0 0 0 0 0 -2.0094 5.7766 0.6033 H 0 0 0 0 0 0 -3.2073 -3.1725 -2.2161 H 0 0 0 0 0 0 -2.8717 -1.8920 -3.2981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 6 2 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 5 6 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 10 26 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 32 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 3 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC02838596 > 11_S_3_10_13_12 > 49.236 > 7.78142e-05 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC02838596-437 $$$$ ZINC02846921 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.1616 -2.4493 -5.7367 C 0 0 0 0 0 0 2.7852 -3.3082 -6.6621 C 0 0 0 0 0 0 4.0659 -3.8240 -6.3921 C 0 0 0 0 0 0 4.7212 -3.4829 -5.1945 C 0 0 0 0 0 0 4.0980 -2.6240 -4.2685 C 0 0 0 0 0 0 2.8177 -2.0934 -4.5363 C 0 0 0 0 0 0 2.2455 -1.2892 -3.6189 N 0 0 0 0 0 0 1.4652 -0.1536 -3.6661 C 0 0 0 0 0 0 1.0552 0.2772 -4.8448 N 0 0 0 0 0 0 0.3290 1.3747 -4.7382 C 0 0 0 0 0 0 -0.0016 2.0313 -3.6472 N 0 0 0 0 0 0 0.4860 1.4704 -2.5475 C 0 0 0 0 0 0 1.2380 0.3761 -2.4821 N 0 0 0 0 0 0 0.1878 2.1032 -1.3308 N 0 0 0 0 0 0 0.7715 1.6840 -0.0469 C 0 0 0 0 0 0 -0.2555 1.6947 1.0989 C 0 0 0 0 0 0 -0.9363 3.0609 1.2197 C 0 0 0 0 0 0 -1.5583 3.4350 -0.1285 C 0 0 0 0 0 0 -0.5109 3.3962 -1.2551 C 0 0 0 0 0 0 -0.1546 1.9122 -5.9003 N 0 0 0 0 0 0 0.3203 1.6380 -7.2416 C 0 0 0 0 0 0 -0.5494 2.3887 -8.2509 C 0 0 0 0 0 0 -0.5557 3.7605 -7.8969 O 0 0 0 0 0 0 4.8301 -4.8757 -7.5250 Cl 0 0 0 0 0 0 1.1756 -2.0675 -5.9587 H 0 0 0 0 0 0 2.2795 -3.5719 -7.5788 H 0 0 0 0 0 0 5.7034 -3.8811 -4.9875 H 0 0 0 0 0 0 4.6185 -2.3724 -3.3560 H 0 0 0 0 0 0 2.5676 -1.4394 -2.6778 H 0 0 0 0 0 0 1.2053 0.6856 -0.0994 H 0 0 0 0 0 0 1.5971 2.3570 0.1859 H 0 0 0 0 0 0 -1.0061 0.9235 0.9204 H 0 0 0 0 0 0 0.2339 1.4362 2.0385 H 0 0 0 0 0 0 -0.2059 3.8155 1.5140 H 0 0 0 0 0 0 -1.7000 3.0380 1.9975 H 0 0 0 0 0 0 -2.0053 4.4281 -0.0720 H 0 0 0 0 0 0 -2.3699 2.7452 -0.3644 H 0 0 0 0 0 0 0.2348 4.1760 -1.0987 H 0 0 0 0 0 0 -1.0135 3.6473 -2.1891 H 0 0 0 0 0 0 -0.5787 2.8243 -5.8031 H 0 0 0 0 0 0 1.3622 1.9517 -7.3191 H 0 0 0 0 0 0 0.2919 0.5641 -7.4316 H 0 0 0 0 0 0 -0.1553 2.2646 -9.2608 H 0 0 0 0 0 0 -1.5698 2.0014 -8.2475 H 0 0 0 0 0 0 -1.0709 4.2362 -8.5315 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 12 13 1 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 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC02846921 > -214.591 > 7.36127e-05 > 1 > ZINC02846921-438 $$$$ ZINC02854079 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.2021 10.9141 0.0232 C 0 0 0 0 0 0 -0.0336 10.0377 0.0411 C 0 0 0 0 0 0 -1.3138 10.6197 0.0643 C 0 0 0 0 0 0 -2.4552 9.7996 0.0834 C 0 0 0 0 0 0 -2.3356 8.3920 0.0809 C 0 0 0 0 0 0 -1.0483 7.7958 0.0599 C 0 0 0 0 0 0 0.0960 8.6348 0.0407 C 0 0 0 0 0 0 -0.9723 6.4176 0.0596 O 0 0 0 0 0 0 0.3070 5.8016 0.0375 C 0 0 0 0 0 0 0.1102 4.2848 0.0408 C 0 0 0 0 0 0 1.7015 3.4066 0.0131 S 0 0 0 0 0 0 1.1285 1.7426 0.0230 C 0 0 0 0 0 0 2.0017 0.6855 0.0073 N 0 0 0 0 0 0 3.0078 0.6764 -0.0106 H 0 0 0 0 0 0 1.2291 -0.4513 0.0209 C 0 0 0 0 0 0 -0.1088 0.0214 0.0448 C 0 0 0 0 0 0 -0.1361 1.4101 0.0455 N 0 0 0 0 0 0 -1.1004 -0.9869 0.0623 C 0 0 0 0 0 0 -0.7167 -2.2805 0.0553 N 0 0 0 0 0 0 0.5880 -2.5819 0.0321 C 0 0 0 0 0 0 1.6357 -1.7499 0.0135 N 0 0 0 0 0 0 -2.4084 -0.7198 0.0857 N 0 0 0 0 0 0 -3.6040 7.5386 0.1020 C 0 0 0 0 0 0 -4.4148 7.7665 1.3876 C 0 0 0 0 0 0 -4.4593 7.7696 -1.1539 C 0 0 0 0 0 0 1.6072 11.0131 1.0305 H 0 0 0 0 0 0 1.9722 10.4830 -0.6171 H 0 0 0 0 0 0 0.9720 11.9111 -0.3537 H 0 0 0 0 0 0 -1.4282 11.6941 0.0681 H 0 0 0 0 0 0 -3.4319 10.2596 0.1005 H 0 0 0 0 0 0 1.0927 8.2225 0.0261 H 0 0 0 0 0 0 0.8861 6.0990 0.9132 H 0 0 0 0 0 0 0.8557 6.0992 -0.8575 H 0 0 0 0 0 0 -0.4789 3.9875 -0.8275 H 0 0 0 0 0 0 -0.4485 3.9874 0.9288 H 0 0 0 0 0 0 0.8246 -3.6375 0.0277 H 0 0 0 0 0 0 -2.7064 0.2443 0.0911 H 0 0 0 0 0 0 -3.0683 -1.4804 0.0973 H 0 0 0 0 0 0 -3.3252 6.4854 0.0957 H 0 0 0 0 0 0 -4.7686 8.7943 1.4686 H 0 0 0 0 0 0 -5.2867 7.1132 1.4228 H 0 0 0 0 0 0 -3.8090 7.5536 2.2691 H 0 0 0 0 0 0 -3.8848 7.5591 -2.0566 H 0 0 0 0 0 0 -5.3318 7.1161 -1.1602 H 0 0 0 0 0 0 -4.8160 8.7974 -1.2199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC02854079 > -38.4897 > 0.000139309 > 1 > ZINC02854079-439 $$$$ ZINC02880012 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.5263 -2.1216 5.6067 C 0 0 0 0 0 0 2.1288 -2.8008 4.3942 C 0 0 0 0 0 0 3.5272 -2.8236 4.2150 C 0 0 0 0 0 0 4.0834 -3.4538 3.0852 C 0 0 0 0 0 0 3.2462 -4.0587 2.1283 C 0 0 0 0 0 0 1.8476 -4.0446 2.3099 C 0 0 0 0 0 0 1.2915 -3.4130 3.4391 C 0 0 0 0 0 0 3.9835 -4.8074 0.7050 S 0 0 0 0 0 0 2.8194 -4.6700 -0.7017 C 0 0 2 0 0 0 1.9101 -5.2016 -0.4215 H 0 0 0 0 0 0 3.3972 -5.3777 -1.9357 C 0 0 0 0 0 0 2.3969 -3.2330 -1.0558 C 0 0 0 0 0 0 1.4615 -3.0589 -1.8339 O 0 0 0 0 0 0 3.0880 -2.2429 -0.4677 N 0 0 0 0 0 0 2.8891 -0.8406 -0.5368 C 0 0 0 0 0 0 2.2966 -0.1943 -1.6463 C 0 0 0 0 0 0 2.1530 1.2070 -1.6564 C 0 0 0 0 0 0 2.5901 1.9820 -0.5617 C 0 0 0 0 0 0 3.2046 1.3366 0.5355 C 0 0 0 0 0 0 3.3530 -0.0644 0.5456 C 0 0 0 0 0 0 2.4370 3.4739 -0.5973 C 0 0 0 0 0 0 2.4926 4.1127 -1.6406 O 0 0 0 0 0 0 2.1652 4.0595 0.5614 N 0 0 0 0 0 0 1.2620 -1.0910 5.3687 H 0 0 0 0 0 0 0.6248 -2.6406 5.9337 H 0 0 0 0 0 0 2.2286 -2.1129 6.4408 H 0 0 0 0 0 0 4.1790 -2.3612 4.9423 H 0 0 0 0 0 0 5.1555 -3.4708 2.9527 H 0 0 0 0 0 0 1.1883 -4.5113 1.5947 H 0 0 0 0 0 0 0.2185 -3.4024 3.5678 H 0 0 0 0 0 0 4.3323 -4.9163 -2.2546 H 0 0 0 0 0 0 3.5975 -6.4281 -1.7251 H 0 0 0 0 0 0 2.7036 -5.3383 -2.7770 H 0 0 0 0 0 0 3.7823 -2.5714 0.1879 H 0 0 0 0 0 0 1.9555 -0.7549 -2.5045 H 0 0 0 0 0 0 1.7035 1.6917 -2.5120 H 0 0 0 0 0 0 3.5803 1.9107 1.3693 H 0 0 0 0 0 0 3.8229 -0.5389 1.3953 H 0 0 0 0 0 0 2.0504 3.4993 1.3881 H 0 0 0 0 0 0 2.0222 5.0558 0.5609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02880012 > 9_R_8_12_11_10 > -25.0503 > 7.85185e-05 > 1 > 9_R_8_12_11_10 > 9_R_8_12_11_10 > ZINC02880012-440 $$$$ ZINC02908146 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.6283 1.0992 -0.0368 C 0 0 0 0 0 0 1.2653 1.7671 -0.0115 C 0 0 0 0 0 0 0.1026 0.9700 -0.0164 C 0 0 0 0 0 0 -1.1732 1.5643 0.0066 C 0 0 0 0 0 0 -1.3055 2.9737 0.0351 C 0 0 0 0 0 0 -0.1394 3.7635 0.0398 C 0 0 0 0 0 0 1.1431 3.1758 0.0168 C 0 0 0 0 0 0 2.3716 4.0679 0.0230 C 0 0 0 0 0 0 -2.5106 3.6417 0.0589 O 0 0 0 0 0 0 -3.7052 2.8736 0.0548 C 0 0 0 0 0 0 -4.8977 3.8312 0.0841 C 0 0 0 0 0 0 -6.4760 2.9291 0.0810 S 0 0 0 0 0 0 -7.5990 4.2837 0.1173 C 0 0 0 0 0 0 -8.9560 4.0875 0.1258 N 0 0 0 0 0 0 -9.4872 3.2329 0.1140 H 0 0 0 0 0 0 -9.5249 5.3385 0.1551 C 0 0 0 0 0 0 -8.4252 6.2355 0.1625 C 0 0 0 0 0 0 -7.2250 5.5367 0.1382 N 0 0 0 0 0 0 -8.7704 7.6066 0.1922 C 0 0 0 0 0 0 -10.0747 7.9515 0.2106 N 0 0 0 0 0 0 -11.0108 6.9939 0.2006 C 0 0 0 0 0 0 -10.8455 5.6664 0.1734 N 0 0 0 0 0 0 -7.8617 8.5848 0.2029 N 0 0 0 0 0 0 3.1868 1.4053 -0.9215 H 0 0 0 0 0 0 3.2028 1.3711 0.8488 H 0 0 0 0 0 0 2.5397 0.0128 -0.0570 H 0 0 0 0 0 0 0.1809 -0.1071 -0.0380 H 0 0 0 0 0 0 -2.0343 0.9142 0.0018 H 0 0 0 0 0 0 -0.2413 4.8385 0.0615 H 0 0 0 0 0 0 2.9712 3.8979 -0.8714 H 0 0 0 0 0 0 2.0977 5.1229 0.0458 H 0 0 0 0 0 0 2.9872 3.8637 0.8991 H 0 0 0 0 0 0 -3.7533 2.2535 -0.8418 H 0 0 0 0 0 0 -3.7373 2.2193 0.9275 H 0 0 0 0 0 0 -4.8451 4.4590 0.9743 H 0 0 0 0 0 0 -4.8610 4.4930 -0.7819 H 0 0 0 0 0 0 -12.0355 7.3407 0.2165 H 0 0 0 0 0 0 -6.8832 8.3379 0.1893 H 0 0 0 0 0 0 -8.1675 9.5440 0.2242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 22 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC02908146 > -40.2385 > 0.000122571 > 1 > ZINC02908146-441 $$$$ ZINC02944920 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.2520 1.3010 0.0464 C 0 0 0 0 0 0 -0.6840 1.4536 1.2616 C 0 0 0 0 0 0 -1.3044 2.8626 1.2240 C 0 0 0 0 0 0 -1.7872 0.3836 1.1637 C 0 0 0 0 0 0 0.0919 1.2712 2.5542 C 0 0 0 0 0 0 1.4841 1.0016 2.7311 C 0 0 0 0 0 0 1.6251 0.9343 4.0858 C 0 0 0 0 0 0 0.3973 1.1633 4.6584 N 0 0 0 0 0 0 -0.5485 1.3671 3.7204 N 0 0 0 0 0 0 0.1917 1.2237 5.6447 H 0 0 0 0 0 0 2.8960 0.6671 4.7965 C 0 0 0 0 0 0 3.9832 0.7511 4.2230 O 0 0 0 0 0 0 2.8041 0.2881 6.0776 N 0 0 0 0 0 0 3.9507 0.0011 6.8124 N 0 0 0 0 0 0 3.9236 -0.5477 8.0848 C 0 0 0 0 0 0 2.7899 -0.8520 8.7451 C 0 0 0 0 0 0 5.2544 -0.8342 8.6536 C 0 0 0 0 0 0 6.3142 0.0899 8.5014 C 0 0 0 0 0 0 7.5829 -0.1758 9.0534 C 0 0 0 0 0 0 7.8052 -1.3674 9.7676 C 0 0 0 0 0 0 6.7569 -2.2913 9.9312 C 0 0 0 0 0 0 5.4882 -2.0241 9.3799 C 0 0 0 0 0 0 9.3577 -1.6932 10.4436 Cl 0 0 0 0 0 0 0.7160 0.3143 0.0235 H 0 0 0 0 0 0 1.0517 2.0422 0.0652 H 0 0 0 0 0 0 -0.2889 1.4288 -0.8915 H 0 0 0 0 0 0 -1.8560 3.0342 0.2998 H 0 0 0 0 0 0 -1.9983 3.0108 2.0524 H 0 0 0 0 0 0 -0.5363 3.6325 1.3032 H 0 0 0 0 0 0 -1.3649 -0.6210 1.1994 H 0 0 0 0 0 0 -2.4935 0.4680 1.9904 H 0 0 0 0 0 0 -2.3544 0.4752 0.2375 H 0 0 0 0 0 0 2.2598 0.8747 1.9904 H 0 0 0 0 0 0 1.9288 0.1382 6.5495 H 0 0 0 0 0 0 4.8235 0.0759 6.2963 H 0 0 0 0 0 0 2.8249 -1.2913 9.7319 H 0 0 0 0 0 0 1.8090 -0.6738 8.3346 H 0 0 0 0 0 0 6.1570 1.0175 7.9704 H 0 0 0 0 0 0 8.3862 0.5362 8.9334 H 0 0 0 0 0 0 6.9280 -3.2060 10.4796 H 0 0 0 0 0 0 4.6965 -2.7475 9.5078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 33 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02944920 > -5.38835 > 7.1734e-05 > 1 > ZINC02944920-442 $$$$ ZINC02955294 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 4.1650 -10.6665 -0.9202 C 0 0 0 0 0 0 5.1534 -9.7094 -0.2284 C 0 0 0 0 0 0 6.3600 -9.4956 -1.1635 C 0 0 0 0 0 0 5.6608 -10.3282 1.0873 C 0 0 0 0 0 0 4.4662 -8.3863 0.0608 C 0 0 0 0 0 0 4.8083 -7.0800 -0.4070 C 0 0 0 0 0 0 3.8581 -6.2814 0.1577 C 0 0 0 0 0 0 3.0266 -7.0709 0.9148 N 0 0 0 0 0 0 3.3949 -8.3659 0.8551 N 0 0 0 0 0 0 2.2570 -6.7611 1.4898 H 0 0 0 0 0 0 3.7633 -4.8149 -0.0215 C 0 0 0 0 0 0 4.7007 -4.1622 -0.4834 O 0 0 0 0 0 0 2.5974 -4.2409 0.3016 N 0 0 0 0 0 0 2.4185 -2.8695 0.1474 N 0 0 0 0 0 0 1.2054 -2.2305 0.3495 C 0 0 0 0 0 0 0.0762 -2.8657 0.7173 C 0 0 0 0 0 0 1.2265 -0.7818 0.0714 C 0 0 0 0 0 0 0.1498 -0.1578 -0.5949 C 0 0 0 0 0 0 0.1697 1.2269 -0.8500 C 0 0 0 0 0 0 1.2582 2.0211 -0.4419 C 0 0 0 0 0 0 2.3364 1.4004 0.2347 C 0 0 0 0 0 0 2.3161 0.0148 0.4883 C 0 0 0 0 0 0 1.1935 3.3660 -0.7326 O 0 0 0 0 0 0 2.2816 4.1891 -0.3394 C 0 0 0 0 0 0 3.7879 -10.2381 -1.8493 H 0 0 0 0 0 0 4.6313 -11.6225 -1.1578 H 0 0 0 0 0 0 3.3030 -10.8713 -0.2842 H 0 0 0 0 0 0 7.0956 -8.8261 -0.7162 H 0 0 0 0 0 0 6.8658 -10.4363 -1.3823 H 0 0 0 0 0 0 6.0531 -9.0610 -2.1155 H 0 0 0 0 0 0 4.8373 -10.5242 1.7749 H 0 0 0 0 0 0 6.1756 -11.2732 0.9145 H 0 0 0 0 0 0 6.3543 -9.6574 1.5953 H 0 0 0 0 0 0 5.6161 -6.7704 -1.0535 H 0 0 0 0 0 0 1.7909 -4.7582 0.6070 H 0 0 0 0 0 0 3.2058 -2.3726 -0.2610 H 0 0 0 0 0 0 0.0357 -3.9274 0.9001 H 0 0 0 0 0 0 -0.8472 -2.3197 0.8484 H 0 0 0 0 0 0 -0.6958 -0.7409 -0.9280 H 0 0 0 0 0 0 -0.6592 1.6879 -1.3667 H 0 0 0 0 0 0 3.1906 1.9652 0.5743 H 0 0 0 0 0 0 3.1430 -0.4319 1.0206 H 0 0 0 0 0 0 2.4129 4.1856 0.7435 H 0 0 0 0 0 0 3.2108 3.8774 -0.8181 H 0 0 0 0 0 0 2.0833 5.2168 -0.6435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 34 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC02955294 > -3.40707 > 0.000106094 > 1 > ZINC02955294-443 $$$$ ZINC02956803 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.2057 0.9917 -0.1672 C 0 0 0 0 0 0 -0.7409 1.4167 1.1845 C 0 0 0 0 0 0 0.1207 1.9899 2.1384 C 0 0 0 0 0 0 -0.3759 2.3829 3.3947 C 0 0 0 0 0 0 -1.7455 2.2151 3.7128 C 0 0 0 0 0 0 -2.6076 1.6248 2.7548 C 0 0 0 0 0 0 -2.1013 1.2325 1.4976 C 0 0 0 0 0 0 -4.0822 1.4100 3.0529 C 0 0 0 0 0 0 -2.2948 2.5718 4.9765 N 0 0 0 0 0 0 -1.8249 3.4244 5.9044 C 0 0 0 0 0 0 -0.8030 4.0959 5.7862 O 0 0 0 0 0 0 -2.6629 3.5634 7.1731 C 0 0 0 0 0 0 -1.8034 3.5880 8.4559 C 0 0 1 0 0 0 -1.0183 4.3427 8.3879 H 0 0 0 0 0 0 -2.6394 3.8741 9.6878 C 0 0 0 0 0 0 -2.7130 3.0683 10.6536 N 0 0 0 0 0 0 -1.8896 1.9307 10.3726 C 0 0 0 0 0 0 -1.8163 0.9765 11.2301 N 0 0 0 0 0 0 -1.0242 -0.0854 10.9392 N 0 0 0 0 0 0 -0.8959 -1.1680 11.8100 C 0 0 0 0 0 0 -1.5364 -1.2634 12.9880 C 0 0 0 0 0 0 0.0413 -2.2492 11.3147 C 0 0 0 0 0 0 -1.0451 1.9856 8.7986 S 0 0 0 0 0 0 -3.3250 5.0575 9.7047 O 0 0 0 0 0 0 0.1051 -0.0527 -0.1372 H 0 0 0 0 0 0 0.6539 1.5981 -0.4545 H 0 0 0 0 0 0 -0.9673 1.1027 -0.9396 H 0 0 0 0 0 0 1.1685 2.1294 1.9153 H 0 0 0 0 0 0 0.3202 2.8052 4.1034 H 0 0 0 0 0 0 -2.7588 0.7863 0.7655 H 0 0 0 0 0 0 -4.5607 2.3542 3.3146 H 0 0 0 0 0 0 -4.6067 1.0023 2.1883 H 0 0 0 0 0 0 -4.2070 0.7094 3.8787 H 0 0 0 0 0 0 -3.1873 2.1543 5.1795 H 0 0 0 0 0 0 -3.2187 4.4972 7.0805 H 0 0 0 0 0 0 -3.4033 2.7650 7.2354 H 0 0 0 0 0 0 -0.5180 -0.0434 10.0593 H 0 0 0 0 0 0 -1.4027 -2.1233 13.6269 H 0 0 0 0 0 0 -2.2035 -0.4875 13.3356 H 0 0 0 0 0 0 0.8585 -2.3891 12.0230 H 0 0 0 0 0 0 -0.4936 -3.1948 11.2222 H 0 0 0 0 0 0 0.4751 -2.0108 10.3430 H 0 0 0 0 0 0 -3.7473 5.0508 10.5509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02956803 > 13_S_23_15_12_14 > -38.4471 > 7.69776e-05 > 1 > 13_S_23_15_12_14 > 13_S_23_15_12_14 > ZINC02956803-444 $$$$ ZINC02956807 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 9.8116 -1.2271 7.1085 C 0 0 0 0 0 0 8.4117 -0.6581 7.2120 C 0 0 0 0 0 0 8.0970 0.5648 6.5905 C 0 0 0 0 0 0 6.7977 1.0952 6.6897 C 0 0 0 0 0 0 5.7953 0.4141 7.4221 C 0 0 0 0 0 0 6.1132 -0.8219 8.0390 C 0 0 0 0 0 0 7.4185 -1.3474 7.9338 C 0 0 0 0 0 0 5.0701 -1.5972 8.8265 C 0 0 0 0 0 0 4.4594 0.8926 7.5332 N 0 0 0 0 0 0 3.9783 2.1364 7.3603 C 0 0 0 0 0 0 4.6619 3.1224 7.0966 O 0 0 0 0 0 0 2.4712 2.3035 7.5399 C 0 0 0 0 0 0 1.8385 3.2070 6.4590 C 0 0 2 0 0 0 2.3605 4.1626 6.3913 H 0 0 0 0 0 0 0.3737 3.4787 6.7398 C 0 0 0 0 0 0 -0.5382 3.1541 5.9331 N 0 0 0 0 0 0 0.0565 2.5457 4.7810 C 0 0 0 0 0 0 -0.6962 2.1347 3.8241 N 0 0 0 0 0 0 -0.1045 1.5677 2.7433 N 0 0 0 0 0 0 -0.8482 1.0863 1.6654 C 0 0 0 0 0 0 -2.1902 1.1296 1.6007 C 0 0 0 0 0 0 -0.0081 0.4996 0.5506 C 0 0 0 0 0 0 1.8388 2.4246 4.8317 S 0 0 0 0 0 0 0.0784 4.0940 7.9252 O 0 0 0 0 0 0 10.4157 -0.8937 7.9525 H 0 0 0 0 0 0 9.7899 -2.3172 7.1096 H 0 0 0 0 0 0 10.2981 -0.9021 6.1883 H 0 0 0 0 0 0 8.8483 1.1038 6.0316 H 0 0 0 0 0 0 6.5929 2.0275 6.1856 H 0 0 0 0 0 0 7.6632 -2.2859 8.4100 H 0 0 0 0 0 0 4.2564 -1.9142 8.1740 H 0 0 0 0 0 0 5.4991 -2.4903 9.2817 H 0 0 0 0 0 0 4.6612 -0.9817 9.6284 H 0 0 0 0 0 0 3.7890 0.2023 7.8268 H 0 0 0 0 0 0 2.3202 2.7433 8.5264 H 0 0 0 0 0 0 1.9745 1.3327 7.5522 H 0 0 0 0 0 0 0.9106 1.5255 2.7546 H 0 0 0 0 0 0 -2.7194 0.7433 0.7428 H 0 0 0 0 0 0 -2.7835 1.5503 2.4000 H 0 0 0 0 0 0 -0.2755 -0.5453 0.3905 H 0 0 0 0 0 0 1.0599 0.5451 0.7662 H 0 0 0 0 0 0 -0.1875 1.0422 -0.3780 H 0 0 0 0 0 0 -0.8615 4.1926 7.8895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02956807 > 13_R_23_15_12_14 > -38.4449 > 9.84329e-05 > 1 > 13_R_23_15_12_14 > 13_R_23_15_12_14 > ZINC02956807-445 $$$$ ZINC02957102 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.4512 5.6923 0.8942 C 0 0 0 0 0 0 -0.2283 4.2845 0.3812 C 0 0 0 0 0 0 -1.3238 3.4886 -0.0030 C 0 0 0 0 0 0 -1.1100 2.1855 -0.4867 C 0 0 0 0 0 0 0.1970 1.6641 -0.5872 C 0 0 0 0 0 0 1.3055 2.4548 -0.1929 C 0 0 0 0 0 0 1.0799 3.7708 0.2800 C 0 0 0 0 0 0 2.6079 1.8993 -0.3366 N 0 0 0 0 0 0 3.7592 2.2527 0.2619 C 0 0 0 0 0 0 3.8682 3.1414 1.1031 O 0 0 0 0 0 0 4.9959 1.4510 -0.1366 C 0 0 0 0 0 0 6.2390 2.3412 -0.3538 C 0 0 1 0 0 0 6.4172 2.9840 0.5096 H 0 0 0 0 0 0 7.4857 1.5155 -0.6032 C 0 0 0 0 0 0 8.1588 1.6156 -1.6637 N 0 0 0 0 0 0 7.5579 2.6087 -2.5026 C 0 0 0 0 0 0 8.0848 2.8746 -3.6440 N 0 0 0 0 0 0 7.4969 3.8235 -4.4145 N 0 0 0 0 0 0 7.9984 4.1659 -5.6706 C 0 0 0 0 0 0 9.0812 3.5960 -6.2271 C 0 0 0 0 0 0 7.2119 5.2529 -6.3725 C 0 0 0 0 0 0 6.0893 3.3722 -1.8286 S 0 0 0 0 0 0 7.8513 0.6403 0.3823 O 0 0 0 0 0 0 0.3873 0.2514 -1.1136 C 0 0 0 0 0 0 -0.3649 6.4087 0.0771 H 0 0 0 0 0 0 -1.4409 5.7955 1.3400 H 0 0 0 0 0 0 0.2874 5.9478 1.6548 H 0 0 0 0 0 0 -2.3307 3.8743 0.0681 H 0 0 0 0 0 0 -1.9609 1.5883 -0.7803 H 0 0 0 0 0 0 1.9031 4.4091 0.5638 H 0 0 0 0 0 0 2.6583 1.0968 -0.9412 H 0 0 0 0 0 0 5.1833 0.7421 0.6708 H 0 0 0 0 0 0 4.7999 0.8593 -1.0316 H 0 0 0 0 0 0 6.6794 4.2814 -4.0216 H 0 0 0 0 0 0 9.4298 3.8972 -7.2034 H 0 0 0 0 0 0 9.6382 2.8210 -5.7202 H 0 0 0 0 0 0 6.3658 5.6029 -5.7801 H 0 0 0 0 0 0 7.8565 6.1083 -6.5769 H 0 0 0 0 0 0 6.8275 4.8823 -7.3232 H 0 0 0 0 0 0 8.6481 0.2571 0.0467 H 0 0 0 0 0 0 0.9222 -0.3590 -0.3854 H 0 0 0 0 0 0 -0.5705 -0.2314 -1.3096 H 0 0 0 0 0 0 0.9511 0.2639 -2.0466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02957102 > 12_S_22_14_11_13 > -36.8751 > 9.95524e-05 > 1 > 12_S_22_14_11_13 > 12_S_22_14_11_13 > ZINC02957102-446 $$$$ ZINC02957106 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 9.0607 0.8170 5.5684 C 0 0 0 0 0 0 7.9845 0.1836 6.4259 C 0 0 0 0 0 0 8.2400 -1.0201 7.1092 C 0 0 0 0 0 0 7.2342 -1.6080 7.8968 C 0 0 0 0 0 0 5.9672 -0.9985 8.0128 C 0 0 0 0 0 0 5.7042 0.2191 7.3364 C 0 0 0 0 0 0 6.7199 0.7955 6.5349 C 0 0 0 0 0 0 4.4040 0.7849 7.4593 N 0 0 0 0 0 0 3.9975 2.0485 7.2433 C 0 0 0 0 0 0 4.7344 2.9767 6.9200 O 0 0 0 0 0 0 2.5093 2.3190 7.4516 C 0 0 0 0 0 0 1.9060 3.2149 6.3478 C 0 0 2 0 0 0 2.4851 4.1316 6.2262 H 0 0 0 0 0 0 0.4691 3.5912 6.6514 C 0 0 0 0 0 0 -0.4824 3.2923 5.8815 N 0 0 0 0 0 0 0.0421 2.5994 4.7431 C 0 0 0 0 0 0 -0.7600 2.1978 3.8230 N 0 0 0 0 0 0 -0.2341 1.5492 2.7542 N 0 0 0 0 0 0 -1.0348 1.0718 1.7162 C 0 0 0 0 0 0 -2.3726 1.1989 1.6812 C 0 0 0 0 0 0 -0.2633 0.3858 0.6086 C 0 0 0 0 0 0 1.8139 2.3667 4.7565 S 0 0 0 0 0 0 0.2447 4.2731 7.8157 O 0 0 0 0 0 0 4.9066 -1.6638 8.8740 C 0 0 0 0 0 0 8.9528 0.4971 4.5318 H 0 0 0 0 0 0 8.9905 1.9048 5.6014 H 0 0 0 0 0 0 10.0552 0.5346 5.9146 H 0 0 0 0 0 0 9.2056 -1.4989 7.0298 H 0 0 0 0 0 0 7.4450 -2.5335 8.4127 H 0 0 0 0 0 0 6.5447 1.7082 5.9854 H 0 0 0 0 0 0 3.7008 0.1522 7.8015 H 0 0 0 0 0 0 2.4126 2.8085 8.4214 H 0 0 0 0 0 0 1.9530 1.3832 7.5180 H 0 0 0 0 0 0 0.7762 1.4419 2.7436 H 0 0 0 0 0 0 -2.9476 0.8118 0.8536 H 0 0 0 0 0 0 -2.9168 1.6903 2.4751 H 0 0 0 0 0 0 -0.6006 -0.6455 0.5006 H 0 0 0 0 0 0 0.8107 0.3712 0.7969 H 0 0 0 0 0 0 -0.4321 0.8993 -0.3384 H 0 0 0 0 0 0 -0.6878 4.4299 7.7983 H 0 0 0 0 0 0 4.0547 -1.9668 8.2651 H 0 0 0 0 0 0 5.2972 -2.5544 9.3672 H 0 0 0 0 0 0 4.5611 -0.9807 9.6506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02957106 > 12_R_22_14_11_13 > -36.8751 > 0.000123242 > 1 > 12_R_22_14_11_13 > 12_R_22_14_11_13 > ZINC02957106-447 $$$$ ZINC02957299 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.2423 1.5722 -0.2437 C 0 0 0 0 0 0 -0.1866 0.0800 0.0302 C 0 0 0 0 0 0 -0.3703 -0.3887 1.3468 C 0 0 0 0 0 0 -0.3253 -1.7663 1.6295 C 0 0 0 0 0 0 -0.1016 -2.7003 0.5912 C 0 0 0 0 0 0 0.0928 -2.2265 -0.7236 C 0 0 0 0 0 0 0.0486 -0.8461 -1.0126 C 0 0 0 0 0 0 0.2541 -0.3758 -2.4418 C 0 0 0 0 0 0 -0.0209 -4.1058 0.7934 N 0 0 0 0 0 0 -0.4398 -4.8443 1.8366 C 0 0 0 0 0 0 -1.0269 -4.3993 2.8196 O 0 0 0 0 0 0 -0.1740 -6.3454 1.7460 C 0 0 0 0 0 0 0.3095 -6.9486 3.0831 C 0 0 1 0 0 0 -0.3694 -6.6921 3.8978 H 0 0 0 0 0 0 0.4234 -8.4586 3.0109 C 0 0 0 0 0 0 1.5111 -9.0623 3.2114 N 0 0 0 0 0 0 2.5263 -8.0998 3.5177 C 0 0 0 0 0 0 3.7236 -8.4992 3.7587 N 0 0 0 0 0 0 4.6628 -7.5653 4.0513 N 0 0 0 0 0 0 5.9880 -7.9122 4.3160 C 0 0 0 0 0 0 6.4511 -9.1741 4.2985 C 0 0 0 0 0 0 6.8824 -6.7320 4.6317 C 0 0 0 0 0 0 1.9744 -6.4000 3.5158 S 0 0 0 0 0 0 -0.7188 -9.1480 2.7093 O 0 0 0 0 0 0 0.7033 1.9201 -0.6597 H 0 0 0 0 0 0 -1.0394 1.8011 -0.9512 H 0 0 0 0 0 0 -0.4339 2.1376 0.6686 H 0 0 0 0 0 0 -0.5461 0.3063 2.1549 H 0 0 0 0 0 0 -0.4585 -2.0789 2.6540 H 0 0 0 0 0 0 0.2724 -2.9269 -1.5259 H 0 0 0 0 0 0 1.1184 0.2854 -2.5053 H 0 0 0 0 0 0 0.4239 -1.2132 -3.1188 H 0 0 0 0 0 0 -0.6238 0.1657 -2.7947 H 0 0 0 0 0 0 0.3786 -4.6234 0.0280 H 0 0 0 0 0 0 -1.1131 -6.8121 1.4462 H 0 0 0 0 0 0 0.5473 -6.5619 0.9571 H 0 0 0 0 0 0 4.3460 -6.6004 4.0808 H 0 0 0 0 0 0 7.4871 -9.3904 4.5111 H 0 0 0 0 0 0 5.8068 -10.0119 4.0728 H 0 0 0 0 0 0 7.3129 -6.8447 5.6272 H 0 0 0 0 0 0 7.6999 -6.6787 3.9121 H 0 0 0 0 0 0 6.3453 -5.7833 4.6026 H 0 0 0 0 0 0 -0.4410 -10.0514 2.7412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02957299 > 13_S_23_15_12_14 > -36.1177 > 0.000105364 > 1 > 13_S_23_15_12_14 > 13_S_23_15_12_14 > ZINC02957299-448 $$$$ ZINC02957303 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.2751 4.2664 -0.6963 C 0 0 0 0 0 0 -1.1639 3.2484 -0.5127 C 0 0 0 0 0 0 0.1716 3.6298 -0.7523 C 0 0 0 0 0 0 1.2182 2.7041 -0.5869 C 0 0 0 0 0 0 0.9480 1.3841 -0.1718 C 0 0 0 0 0 0 -0.3946 0.9990 0.0569 C 0 0 0 0 0 0 -1.4482 1.9234 -0.1072 C 0 0 0 0 0 0 -2.8755 1.4759 0.1545 C 0 0 0 0 0 0 2.0569 0.5024 -0.0471 N 0 0 0 0 0 0 2.1461 -0.6690 0.6079 C 0 0 0 0 0 0 1.2430 -1.1707 1.2728 O 0 0 0 0 0 0 3.4913 -1.3864 0.5203 C 0 0 0 0 0 0 3.3439 -2.9109 0.3205 C 0 0 2 0 0 0 2.6870 -3.3440 1.0763 H 0 0 0 0 0 0 4.6826 -3.6194 0.3856 C 0 0 0 0 0 0 5.1333 -4.2971 -0.5762 N 0 0 0 0 0 0 4.1812 -4.2748 -1.6459 C 0 0 0 0 0 0 4.4390 -4.9069 -2.7345 N 0 0 0 0 0 0 3.5165 -4.8721 -3.7282 N 0 0 0 0 0 0 3.7211 -5.5229 -4.9453 C 0 0 0 0 0 0 4.8289 -6.2231 -5.2448 C 0 0 0 0 0 0 2.5739 -5.3766 -5.9225 C 0 0 0 0 0 0 2.7036 -3.3252 -1.3161 S 0 0 0 0 0 0 5.3934 -3.4859 1.5465 O 0 0 0 0 0 0 -2.8138 4.4155 0.2396 H 0 0 0 0 0 0 -1.8828 5.2328 -1.0135 H 0 0 0 0 0 0 -2.9819 3.9276 -1.4540 H 0 0 0 0 0 0 0.4023 4.6378 -1.0649 H 0 0 0 0 0 0 2.2317 3.0246 -0.7771 H 0 0 0 0 0 0 -0.6373 -0.0102 0.3534 H 0 0 0 0 0 0 -3.3247 2.0760 0.9459 H 0 0 0 0 0 0 -3.4798 1.5790 -0.7468 H 0 0 0 0 0 0 -2.9156 0.4317 0.4658 H 0 0 0 0 0 0 2.9062 0.8216 -0.4834 H 0 0 0 0 0 0 4.1019 -0.9634 -0.2783 H 0 0 0 0 0 0 4.0160 -1.1834 1.4546 H 0 0 0 0 0 0 2.6625 -4.3573 -3.5334 H 0 0 0 0 0 0 4.9387 -6.7094 -6.2023 H 0 0 0 0 0 0 5.6437 -6.3238 -4.5421 H 0 0 0 0 0 0 2.9212 -4.8979 -6.8386 H 0 0 0 0 0 0 2.1760 -6.3581 -6.1819 H 0 0 0 0 0 0 1.7567 -4.7781 -5.5183 H 0 0 0 0 0 0 6.1628 -4.0133 1.3909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02957303 > 13_R_23_15_12_14 > -36.1112 > 9.32431e-05 > 1 > 13_R_23_15_12_14 > 13_R_23_15_12_14 > ZINC02957303-449 $$$$ ZINC03018547 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.2194 4.8369 2.6283 C 0 0 0 0 0 0 -2.7310 5.3287 1.2851 C 0 0 0 0 0 0 -3.8546 6.1823 1.2532 C 0 0 0 0 0 0 -4.3605 6.6517 0.0268 C 0 0 0 0 0 0 -3.7463 6.2688 -1.1789 C 0 0 0 0 0 0 -2.6246 5.4192 -1.1559 C 0 0 0 0 0 0 -2.1067 4.9474 0.0697 C 0 0 0 0 0 0 -0.8941 4.0295 0.0448 C 0 0 0 0 0 0 -1.4371 2.2979 0.0280 S 0 0 0 0 0 0 0.1716 1.4225 0.0084 C 0 0 0 0 0 0 1.3260 2.0284 -0.0128 N 0 0 0 0 0 0 2.4126 1.1849 -0.0332 C 0 0 0 0 0 0 2.4239 -0.1845 -0.0355 C 0 0 0 0 0 0 3.7432 -0.7615 -0.0464 C 0 0 0 0 0 0 4.7199 0.2175 -0.0883 C 0 0 0 0 0 0 4.0245 1.8257 -0.0678 S 0 0 0 0 0 0 6.1862 0.1063 -0.1604 C 0 0 0 0 0 0 6.7697 -0.9646 -0.3320 O 0 0 0 0 0 0 6.8236 1.2827 -0.0204 O 0 0 0 0 0 0 8.2386 1.3144 -0.0712 C 0 0 0 0 0 0 4.0259 -2.2434 -0.0261 C 0 0 0 0 0 0 1.0857 -0.8495 -0.0304 C 0 0 0 0 0 0 0.9421 -2.0753 -0.0665 O 0 0 0 0 0 0 0.0286 0.0034 0.0099 N 0 0 0 0 0 0 -1.2464 -0.5836 0.0439 N 0 0 0 0 0 0 -1.2358 5.2567 2.8396 H 0 0 0 0 0 0 -2.8875 5.1293 3.4388 H 0 0 0 0 0 0 -2.1457 3.7494 2.6398 H 0 0 0 0 0 0 -4.3388 6.4820 2.1715 H 0 0 0 0 0 0 -5.2220 7.3034 0.0117 H 0 0 0 0 0 0 -4.1360 6.6255 -2.1213 H 0 0 0 0 0 0 -2.1630 5.1283 -2.0885 H 0 0 0 0 0 0 -0.2472 4.2116 0.9027 H 0 0 0 0 0 0 -0.2949 4.2276 -0.8446 H 0 0 0 0 0 0 8.5922 2.3371 0.0581 H 0 0 0 0 0 0 8.6693 0.7012 0.7214 H 0 0 0 0 0 0 8.6009 0.9464 -1.0320 H 0 0 0 0 0 0 4.1177 -2.6404 -1.0370 H 0 0 0 0 0 0 4.9456 -2.4796 0.5074 H 0 0 0 0 0 0 3.2460 -2.8084 0.4815 H 0 0 0 0 0 0 -1.7229 -0.3904 -0.8341 H 0 0 0 0 0 0 -1.1093 -1.5931 0.1128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03018547 > 19.0927 > 4.75571e-05 > 1 > ZINC03018547-450 $$$$ ZINC03069113 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.5256 9.7157 -6.8472 C 0 0 0 0 0 0 -3.2098 10.5533 -5.9266 O 0 0 0 0 0 0 -3.3549 10.1091 -4.6282 C 0 0 0 0 0 0 -2.8716 8.8687 -4.1422 C 0 0 0 0 0 0 -3.0649 8.4945 -2.7929 C 0 0 0 0 0 0 -3.7519 9.3750 -1.9261 C 0 0 0 0 0 0 -4.2359 10.6086 -2.3998 C 0 0 0 0 0 0 -4.0348 10.9672 -3.7434 C 0 0 0 0 0 0 -4.4966 12.1564 -4.2149 O 0 0 0 0 0 0 -2.5480 7.1940 -2.3141 C 0 0 0 0 0 0 -2.6285 6.7802 -1.1139 N 0 0 0 0 0 0 -2.1243 5.5325 -0.8055 C 0 0 0 0 0 0 -1.2660 5.1518 0.2169 C 0 0 0 0 0 0 -0.9865 3.7394 0.2112 C 0 0 0 0 0 0 -1.6467 3.0707 -0.7872 C 0 0 0 0 0 0 -2.6232 4.1342 -1.7443 S 0 0 0 0 0 0 -1.5714 1.6043 -1.0586 C 0 0 0 0 0 0 -0.3699 0.9565 -0.3507 C 0 0 0 0 0 0 -0.2293 1.4711 1.0939 C 0 0 0 0 0 0 -0.0676 3.0048 1.1589 C 0 0 0 0 0 0 -0.6524 6.1011 1.2092 C 0 0 0 0 0 0 0.4124 5.9022 1.7852 O 0 0 0 0 0 0 -1.3784 7.1737 1.4890 N 0 0 0 0 0 0 -1.4961 9.5360 -6.5342 H 0 0 0 0 0 0 -3.0375 8.7608 -6.9744 H 0 0 0 0 0 0 -2.4924 10.2032 -7.8216 H 0 0 0 0 0 0 -2.3461 8.1881 -4.7942 H 0 0 0 0 0 0 -3.9145 9.1077 -0.8918 H 0 0 0 0 0 0 -4.7613 11.2791 -1.7354 H 0 0 0 0 0 0 -4.2717 12.2254 -5.1331 H 0 0 0 0 0 0 -2.0609 6.5783 -3.0768 H 0 0 0 0 0 0 -1.5175 1.4201 -2.1321 H 0 0 0 0 0 0 -2.4930 1.1364 -0.7109 H 0 0 0 0 0 0 -0.4589 -0.1300 -0.3716 H 0 0 0 0 0 0 0.5418 1.2032 -0.8965 H 0 0 0 0 0 0 -1.1268 1.1896 1.6462 H 0 0 0 0 0 0 0.6056 0.9855 1.5998 H 0 0 0 0 0 0 0.9651 3.2623 0.9207 H 0 0 0 0 0 0 -0.2274 3.3340 2.1862 H 0 0 0 0 0 0 -2.2141 7.3050 0.9343 H 0 0 0 0 0 0 -1.0412 7.8460 2.1548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 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 13 21 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03069113 > -4.29634 > 0.000143349 > 1 > ZINC03069113-451 $$$$ ZINC03088903 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.4075 3.4366 2.9683 C 0 0 0 0 0 0 -0.5776 2.7346 3.8894 C 0 0 0 0 0 0 -0.8248 3.2778 5.1681 C 0 0 0 0 0 0 -1.7305 2.6534 6.0445 C 0 0 0 0 0 0 -2.3973 1.4822 5.6439 C 0 0 0 0 0 0 -2.1574 0.9335 4.3703 C 0 0 0 0 0 0 -1.2409 1.5491 3.4829 C 0 0 0 0 0 0 -0.9646 1.0534 2.1786 N 0 0 0 0 0 0 -1.2544 -0.1279 1.6058 C 0 0 0 0 0 0 -1.8621 -1.0441 2.1531 O 0 0 0 0 0 0 -0.7756 -0.3209 0.1679 C 0 0 0 0 0 0 0.2364 1.0459 -0.4938 S 0 0 0 0 0 0 0.6896 0.5709 -2.1396 C 0 0 0 0 0 0 1.5181 1.3584 -2.9569 C 0 0 0 0 0 0 1.7639 0.8173 -4.2312 C 0 0 0 0 0 0 1.2451 -0.3592 -4.6341 N 0 0 0 0 0 0 0.4894 -0.9898 -3.7607 C 0 0 0 0 0 0 0.1711 -0.6040 -2.5428 N 0 0 0 0 0 0 -0.0237 -2.1783 -4.1627 N 0 0 0 0 0 0 2.7776 1.6260 -5.4426 S 0 0 0 0 0 0 2.8385 0.5316 -6.8884 C 0 0 0 0 0 0 2.0752 2.6303 -2.5162 C 0 0 0 0 0 0 2.5155 3.6401 -2.1623 N 0 0 0 0 0 0 -0.0912 3.7728 2.0588 H 0 0 0 0 0 0 0.8483 4.3107 3.4483 H 0 0 0 0 0 0 1.2208 2.7641 2.6934 H 0 0 0 0 0 0 -0.3204 4.1788 5.4859 H 0 0 0 0 0 0 -1.9156 3.0738 7.0225 H 0 0 0 0 0 0 -3.0969 1.0019 6.3122 H 0 0 0 0 0 0 -2.6975 0.0399 4.0976 H 0 0 0 0 0 0 -0.4209 1.6645 1.5880 H 0 0 0 0 0 0 -1.6484 -0.4587 -0.4707 H 0 0 0 0 0 0 -0.1977 -1.2442 0.1186 H 0 0 0 0 0 0 0.0481 -2.4224 -5.1368 H 0 0 0 0 0 0 -0.7411 -2.6039 -3.5985 H 0 0 0 0 0 0 3.4566 0.9712 -7.6705 H 0 0 0 0 0 0 3.2597 -0.4356 -6.6133 H 0 0 0 0 0 0 1.8358 0.3717 -7.2850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 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 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 3 0 0 0 M END > ZINC03088903 > -152.127 > 0.000110358 > 1 > ZINC03088903-452 $$$$ ZINC03115466 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.6255 9.5049 2.5527 C 0 0 0 0 0 0 0.5810 10.4135 1.9003 C 0 0 0 0 0 0 -0.3760 9.8953 0.9745 C 0 0 0 0 0 0 -1.2789 10.8026 0.3452 C 0 0 0 0 0 0 -1.2586 12.1889 0.6512 C 0 0 0 0 0 0 -0.3295 12.6816 1.5997 C 0 0 0 0 0 0 0.5787 11.7954 2.2158 C 0 0 0 0 0 0 1.6971 12.4387 3.3802 Cl 0 0 0 0 0 0 -0.2810 14.1617 1.9744 C 0 0 0 0 0 0 -2.1981 13.1239 -0.0002 N 0 3 0 0 0 0 -1.8109 13.7175 -1.0067 O 0 0 0 0 0 0 -3.2463 13.3884 0.5883 O 0 5 0 0 0 0 -0.4770 8.4366 0.6343 C 0 0 0 0 0 0 -0.0891 7.4451 1.3435 N 0 0 0 0 0 0 -0.3187 6.1380 0.9013 C 0 0 0 0 0 0 -1.5259 5.7308 0.2845 C 0 0 0 0 0 0 -1.7047 4.3972 -0.1265 C 0 0 0 0 0 0 -0.6928 3.4374 0.0835 C 0 0 0 0 0 0 0.5096 3.8385 0.7133 C 0 0 0 0 0 0 0.6857 5.1750 1.1221 C 0 0 0 0 0 0 -0.9525 2.1193 -0.3831 N 0 0 0 0 0 0 -0.2812 0.9761 -0.1632 C 0 0 0 0 0 0 0.7217 0.8614 0.5359 O 0 0 0 0 0 0 -0.8522 -0.2609 -0.8432 C 0 0 0 0 0 0 2.0773 8.8485 1.8095 H 0 0 0 0 0 0 2.4556 10.0347 3.0121 H 0 0 0 0 0 0 1.1562 8.8897 3.3204 H 0 0 0 0 0 0 0.7055 14.5685 1.7525 H 0 0 0 0 0 0 -1.0076 14.7795 1.4503 H 0 0 0 0 0 0 -0.4691 14.2799 3.0414 H 0 0 0 0 0 0 -0.9416 8.2354 -0.3348 H 0 0 0 0 0 0 -2.3252 6.4417 0.1231 H 0 0 0 0 0 0 -2.6355 4.1270 -0.6017 H 0 0 0 0 0 0 1.3174 3.1461 0.8903 H 0 0 0 0 0 0 1.6067 5.4678 1.6039 H 0 0 0 0 0 0 -1.7805 2.0290 -0.9478 H 0 0 0 0 0 0 -0.2341 -1.1323 -0.6251 H 0 0 0 0 0 0 -1.8617 -0.4621 -0.4854 H 0 0 0 0 0 0 -0.8788 -0.1254 -1.9243 H 0 0 0 0 0 0 -2.1988 10.3436 -0.5660 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 40 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 9 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 31 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 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M CHG 3 10 1 12 -1 40 -1 M END > ZINC03115466 > 48.4654 > 8.48315e-05 > 1 > ZINC03115466-453 $$$$ ZINC03138355 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.4294 -0.9928 -5.3321 C 0 0 0 0 0 0 -1.4450 -0.8485 -3.8493 C 0 0 0 0 0 0 -2.3511 -1.1977 -2.8878 C 0 0 0 0 0 0 -1.7235 -0.7855 -1.6838 C 0 0 0 0 0 0 -0.5518 -0.2073 -1.8960 N 0 0 0 0 0 0 -0.3631 -0.2486 -3.2818 O 0 0 0 0 0 0 -2.3046 -0.9351 -0.4855 N 0 0 0 0 0 0 -1.6018 -1.0416 1.0861 S 0 0 0 0 0 0 -1.1417 -2.4306 1.2200 O 0 0 0 0 0 0 -2.6133 -0.4786 1.9905 O 0 0 0 0 0 0 -0.1921 0.0579 1.0434 C 0 0 0 0 0 0 -0.4031 1.4492 1.0187 C 0 0 0 0 0 0 0.6955 2.3163 0.8584 C 0 0 0 0 0 0 1.9998 1.7869 0.7283 C 0 0 0 0 0 0 2.2092 0.3928 0.8108 C 0 0 0 0 0 0 1.1095 -0.4742 0.9627 C 0 0 0 0 0 0 3.0371 2.6043 0.4861 N 0 0 0 0 0 0 3.3341 3.1272 -0.7114 C 0 0 0 0 0 0 4.4643 3.8312 -0.9306 N 0 3 0 0 0 0 4.6247 4.2832 -2.2471 C 0 0 0 0 0 0 3.5669 3.8945 -3.0337 C 0 0 0 0 0 0 2.3811 2.9736 -2.1626 S 0 0 0 0 0 0 5.7738 5.0862 -2.7880 C 0 0 0 0 0 0 5.4406 4.0949 0.1444 C 0 0 0 0 0 0 -1.4407 -0.0163 -5.8160 H 0 0 0 0 0 0 -0.5349 -1.5231 -5.6591 H 0 0 0 0 0 0 -2.2979 -1.5524 -5.6800 H 0 0 0 0 0 0 -3.3045 -1.6829 -3.0340 H 0 0 0 0 0 0 -3.2215 -1.3463 -0.5073 H 0 0 0 0 0 0 -1.4118 1.8327 1.0877 H 0 0 0 0 0 0 0.5192 3.3823 0.8140 H 0 0 0 0 0 0 3.1988 -0.0332 0.7175 H 0 0 0 0 0 0 1.2495 -1.5464 0.9817 H 0 0 0 0 0 0 3.7694 2.5684 1.1798 H 0 0 0 0 0 0 3.4105 4.0926 -4.0855 H 0 0 0 0 0 0 6.7229 4.5680 -2.6450 H 0 0 0 0 0 0 5.6730 5.2804 -3.8566 H 0 0 0 0 0 0 5.8498 6.0546 -2.2917 H 0 0 0 0 0 0 5.8887 3.1558 0.4724 H 0 0 0 0 0 0 6.2366 4.7504 -0.2093 H 0 0 0 0 0 0 4.9451 4.5878 0.9825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 29 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 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M CHG 1 19 1 M END > ZINC03138355 > -10.4383 > 7.24589e-05 > 1 > ZINC03138355-454 $$$$ ZINC03165160 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.0857 4.6119 10.3048 C 0 0 0 0 0 0 -3.4936 3.7387 9.2177 C 0 0 0 0 0 0 -4.2618 3.3802 8.0959 C 0 0 0 0 0 0 -3.7017 2.5719 7.0879 C 0 0 0 0 0 0 -2.3680 2.0999 7.1627 C 0 0 0 0 0 0 -1.6111 2.4647 8.3153 C 0 0 0 0 0 0 -2.1682 3.2781 9.3216 C 0 0 0 0 0 0 -0.3269 2.0360 8.4920 O 0 0 0 0 0 0 -1.8251 1.2727 6.0473 C 0 0 0 0 0 0 -2.3251 1.3343 4.7345 C 0 0 0 0 0 0 -1.7303 0.5091 3.7677 C 0 0 0 0 0 0 -0.7312 -0.3284 4.1056 N 0 0 0 0 0 0 -0.3402 -0.3088 5.3590 C 0 0 0 0 0 0 -0.8017 0.4379 6.3407 N 0 0 0 0 0 0 0.6708 -1.1520 5.6785 N 0 0 0 0 0 0 -2.1613 0.4693 2.3534 C 0 0 0 0 0 0 -2.2631 -0.7845 1.7071 C 0 0 0 0 0 0 -2.6811 -0.8872 0.3691 C 0 0 0 0 0 0 -3.0132 0.2708 -0.3525 C 0 0 0 0 0 0 -2.9206 1.5268 0.2732 C 0 0 0 0 0 0 -2.4847 1.6383 1.6136 C 0 0 0 0 0 0 -2.3850 2.8830 2.1991 O 0 0 0 0 0 0 -2.4286 3.9811 1.3380 C 0 0 0 0 0 0 -3.4625 3.8815 0.4127 O 0 0 0 0 0 0 -3.2669 2.7941 -0.4771 C 0 0 0 0 0 0 -2.7923 -2.4332 -0.3859 Cl 0 0 0 0 0 0 -3.8834 5.6625 10.0955 H 0 0 0 0 0 0 -5.1655 4.4757 10.3714 H 0 0 0 0 0 0 -3.6562 4.3667 11.2767 H 0 0 0 0 0 0 -5.2831 3.7216 8.0026 H 0 0 0 0 0 0 -4.3221 2.3057 6.2465 H 0 0 0 0 0 0 -1.5679 3.5415 10.1806 H 0 0 0 0 0 0 -0.1538 1.3614 7.8330 H 0 0 0 0 0 0 -3.1221 2.0054 4.4539 H 0 0 0 0 0 0 1.1338 -1.0198 6.5611 H 0 0 0 0 0 0 1.1757 -1.5712 4.9161 H 0 0 0 0 0 0 -2.0140 -1.6828 2.2535 H 0 0 0 0 0 0 -3.3390 0.1921 -1.3793 H 0 0 0 0 0 0 -1.4666 4.0969 0.8339 H 0 0 0 0 0 0 -2.5983 4.8733 1.9419 H 0 0 0 0 0 0 -4.1748 2.6464 -1.0627 H 0 0 0 0 0 0 -2.4627 3.0272 -1.1764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03165160 > -111.199 > 6.93549e-05 > 1 > ZINC03165160-455 $$$$ ZINC03191611 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.1792 2.0513 -0.9128 C 0 0 0 0 0 0 -0.0418 1.3546 -0.7142 O 0 0 0 0 0 0 0.0129 0.0112 -0.4021 C 0 0 0 0 0 0 1.2128 -0.7379 -0.3636 C 0 0 0 0 0 0 1.2140 -2.1108 -0.0333 C 0 0 0 0 0 0 -0.0177 -2.7330 0.2640 C 0 0 0 0 0 0 -1.2338 -2.0098 0.2310 C 0 0 0 0 0 0 -1.2062 -0.6404 -0.1101 C 0 0 0 0 0 0 -2.3824 0.0636 -0.1307 O 0 0 0 0 0 0 -2.9182 0.2201 -1.4334 C 0 0 0 0 0 0 -2.4665 -2.5664 0.5054 O 0 0 0 0 0 0 -2.5201 -3.9164 0.9393 C 0 0 0 0 0 0 2.4743 -2.8814 -0.0110 C 0 0 0 0 0 0 2.5384 -4.2253 -0.4120 C 0 0 0 0 0 0 3.7745 -4.9066 -0.3809 C 0 0 0 0 0 0 4.9244 -4.1992 0.0670 C 0 0 0 0 0 0 6.2133 -4.7883 0.1497 C 0 0 0 0 0 0 7.3162 -4.0448 0.6078 C 0 0 0 0 0 0 7.1474 -2.7049 0.9920 C 0 0 0 0 0 0 5.8723 -2.1179 0.9150 C 0 0 0 0 0 0 4.7554 -2.8434 0.4580 C 0 0 0 0 0 0 3.5633 -2.2197 0.4164 N 0 0 0 0 0 0 3.8152 -6.3361 -0.8419 C 0 0 0 0 0 0 4.6622 -6.7532 -1.6305 O 0 0 0 0 0 0 2.8623 -7.1172 -0.3170 N 0 0 0 0 0 0 2.7634 -8.4650 -0.6653 N 0 0 0 0 0 0 0.9656 3.1036 -1.0992 H 0 0 0 0 0 0 1.8188 1.9963 -0.0308 H 0 0 0 0 0 0 1.7208 1.6672 -1.7781 H 0 0 0 0 0 0 2.1628 -0.2779 -0.5878 H 0 0 0 0 0 0 -0.0065 -3.7775 0.5286 H 0 0 0 0 0 0 -2.2511 0.7953 -2.0765 H 0 0 0 0 0 0 -3.1043 -0.7483 -1.9000 H 0 0 0 0 0 0 -3.8674 0.7522 -1.3751 H 0 0 0 0 0 0 -2.1580 -4.5974 0.1681 H 0 0 0 0 0 0 -1.9457 -4.0647 1.8547 H 0 0 0 0 0 0 -3.5551 -4.1828 1.1536 H 0 0 0 0 0 0 1.6526 -4.7139 -0.7919 H 0 0 0 0 0 0 6.3869 -5.8140 -0.1398 H 0 0 0 0 0 0 8.2945 -4.5042 0.6610 H 0 0 0 0 0 0 7.9915 -2.1288 1.3439 H 0 0 0 0 0 0 5.7343 -1.0896 1.2104 H 0 0 0 0 0 0 2.2054 -6.7258 0.3418 H 0 0 0 0 0 0 3.1789 -8.5772 -1.5913 H 0 0 0 0 0 0 3.3280 -9.0167 -0.0213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03191611 > -9.88645 > 4.3157e-05 > 1 > ZINC03191611-456 $$$$ ZINC03204496 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 11.5437 4.6998 2.2438 C 0 0 0 0 0 0 11.5811 3.2963 1.6322 C 0 0 0 0 0 0 10.2861 2.9537 1.1712 O 0 0 0 0 0 0 10.0863 1.7510 0.5959 C 0 0 0 0 0 0 10.9837 0.9221 0.4393 O 0 0 0 0 0 0 8.7479 1.6002 0.2047 N 0 0 0 0 0 0 8.3373 0.3966 -0.5351 C 0 0 0 0 0 0 6.9742 -0.1488 -0.0754 C 0 0 0 0 0 0 5.9348 0.9432 0.0526 C 0 0 0 0 0 0 6.3047 2.2211 0.2476 C 0 0 0 0 0 0 7.7490 2.6740 0.3831 C 0 0 0 0 0 0 4.6265 0.5022 -0.0616 N 0 0 0 0 0 0 3.5238 1.3460 0.0112 N 0 0 0 0 0 0 2.2891 0.8514 -0.1132 C 0 0 0 0 0 0 2.0718 -0.3496 -0.2938 O 0 0 0 0 0 0 1.1232 1.8368 -0.0240 C 0 0 0 0 0 0 -0.1590 1.1688 -0.1744 N 0 0 0 0 0 0 -1.3939 1.6967 -0.1533 C 0 0 0 0 0 0 -1.6025 3.0811 0.0342 C 0 0 0 0 0 0 -2.9105 3.6037 0.0514 C 0 0 0 0 0 0 -4.0140 2.7477 -0.1181 C 0 0 0 0 0 0 -3.8110 1.3682 -0.3051 C 0 0 0 0 0 0 -2.5037 0.8437 -0.3226 C 0 0 0 0 0 0 -5.2697 3.2511 -0.1013 F 0 0 0 0 0 0 10.8506 4.7424 3.0842 H 0 0 0 0 0 0 12.5293 4.9899 2.6078 H 0 0 0 0 0 0 11.2274 5.4394 1.5080 H 0 0 0 0 0 0 11.9135 2.5699 2.3754 H 0 0 0 0 0 0 12.2894 3.2650 0.8029 H 0 0 0 0 0 0 8.2855 0.6621 -1.5917 H 0 0 0 0 0 0 9.0771 -0.4025 -0.4616 H 0 0 0 0 0 0 7.0897 -0.6142 0.9046 H 0 0 0 0 0 0 6.6338 -0.9297 -0.7570 H 0 0 0 0 0 0 5.5681 3.0044 0.3363 H 0 0 0 0 0 0 7.9417 3.4603 -0.3476 H 0 0 0 0 0 0 7.8415 3.1219 1.3737 H 0 0 0 0 0 0 4.4048 -0.4778 -0.2120 H 0 0 0 0 0 0 3.7157 2.3242 0.1580 H 0 0 0 0 0 0 1.2352 2.5910 -0.8041 H 0 0 0 0 0 0 1.1594 2.3432 0.9416 H 0 0 0 0 0 0 -0.0404 0.1682 -0.3116 H 0 0 0 0 0 0 -0.7694 3.7544 0.1660 H 0 0 0 0 0 0 -3.0714 4.6615 0.1946 H 0 0 0 0 0 0 -4.6605 0.7148 -0.4348 H 0 0 0 0 0 0 -2.3636 -0.2175 -0.4672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC03204496 > -15.6612 > 6.44233e-05 > 1 > ZINC03204496-457 $$$$ ZINC03233795 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.6911 -8.1139 0.8139 C 0 0 0 0 0 0 4.4286 -9.3159 0.8401 C 0 0 0 0 0 0 4.7157 -9.9780 -0.3647 C 0 0 0 0 0 0 4.2730 -9.4414 -1.5810 C 0 0 0 0 0 0 3.5383 -8.2442 -1.6201 C 0 0 0 0 0 0 3.2323 -7.5631 -0.4075 C 0 0 0 0 0 0 2.4607 -6.3054 -0.3371 C 0 0 0 0 0 0 1.8859 -5.7627 -1.3605 N 0 0 0 0 0 0 1.1986 -4.5721 -1.2339 N 0 0 0 0 0 0 -0.1145 -4.5775 -1.7677 C 0 0 0 0 0 0 -0.9289 -3.5611 -1.8024 N 0 0 0 0 0 0 -0.3876 -2.4092 -1.2799 C 0 0 0 0 0 0 0.8729 -2.2277 -0.7741 C 0 0 0 0 0 0 1.7741 -3.4153 -0.7728 C 0 0 0 0 0 0 2.9387 -3.3481 -0.3690 O 0 0 0 0 0 0 1.1257 -0.8953 -0.3135 C 0 0 0 0 0 0 0.0277 -0.0871 -0.4765 C 0 0 0 0 0 0 -1.3163 -0.9380 -1.1918 S 0 0 0 0 0 0 -0.0518 1.3537 -0.0945 C 0 0 0 0 0 0 1.0839 1.7477 0.8664 C 0 0 0 0 0 0 2.4346 1.1559 0.4169 C 0 0 0 0 0 0 2.4002 -0.3839 0.3079 C 0 0 0 0 0 0 3.1605 -7.7953 -2.8587 O 0 0 0 0 0 0 4.5539 -10.0775 -2.7514 O 0 0 0 0 0 0 5.4208 -11.1385 -0.3993 O 0 0 0 0 0 0 3.4796 -7.6176 1.7503 H 0 0 0 0 0 0 4.7730 -9.7286 1.7775 H 0 0 0 0 0 0 2.3789 -5.8254 0.6401 H 0 0 0 0 0 0 -0.4174 -5.5481 -2.1656 H 0 0 0 0 0 0 0.0100 1.9599 -0.9989 H 0 0 0 0 0 0 -1.0195 1.5724 0.3584 H 0 0 0 0 0 0 1.1438 2.8329 0.9549 H 0 0 0 0 0 0 0.8545 1.3689 1.8634 H 0 0 0 0 0 0 3.2370 1.4661 1.0867 H 0 0 0 0 0 0 2.6779 1.5701 -0.5625 H 0 0 0 0 0 0 2.5068 -0.8140 1.3043 H 0 0 0 0 0 0 3.2691 -0.7212 -0.2583 H 0 0 0 0 0 0 2.7161 -6.9586 -2.7855 H 0 0 0 0 0 0 4.1676 -9.5323 -3.4288 H 0 0 0 0 0 0 5.4864 -11.3799 -1.3171 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 14 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 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 22 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 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03233795 > 19.7601 > 8.48181e-05 > 1 > ZINC03233795-458 $$$$ ZINC03234684 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.7546 0.2044 5.1017 C 0 0 0 0 0 0 1.4606 -0.1681 3.8150 C 0 0 0 0 0 0 2.7424 -0.6033 3.8030 C 0 0 0 0 0 0 3.3868 -0.9521 2.5396 C 0 0 0 0 0 0 4.5423 -1.3528 2.4339 O 0 0 0 0 0 0 2.6083 -0.8016 1.4513 N 0 0 0 0 0 0 3.0219 -1.0406 0.5655 H 0 0 0 0 0 0 1.2911 -0.3494 1.4950 C 0 0 0 0 0 0 0.7350 -0.0429 2.6241 N 0 0 0 0 0 0 0.5892 -0.2774 -0.1717 S 0 0 0 0 0 0 -1.1000 0.2809 0.2152 C 0 0 0 0 0 0 -1.9841 0.4825 -1.0128 C 0 0 0 0 0 0 -3.1769 0.1966 -0.9438 O 0 0 0 0 0 0 -1.3812 0.9768 -2.1087 N 0 0 0 0 0 0 -1.9275 1.2445 -3.3941 C 0 0 0 0 0 0 -3.2808 1.6318 -3.5516 C 0 0 0 0 0 0 -3.7983 1.9386 -4.8225 C 0 0 0 0 0 0 -2.9660 1.8750 -5.9520 C 0 0 0 0 0 0 -1.6178 1.5031 -5.8068 C 0 0 0 0 0 0 -1.0824 1.1824 -4.5379 C 0 0 0 0 0 0 0.3930 0.7758 -4.4513 C 0 0 0 0 0 0 0.7039 -0.4415 -5.3378 C 0 0 0 0 0 0 1.3150 1.9606 -4.7763 C 0 0 0 0 0 0 0.8171 -0.6120 5.8217 H 0 0 0 0 0 0 1.2132 1.0895 5.5433 H 0 0 0 0 0 0 -0.3001 0.4196 4.9257 H 0 0 0 0 0 0 3.3006 -0.6982 4.7227 H 0 0 0 0 0 0 -1.0540 1.2200 0.7671 H 0 0 0 0 0 0 -1.5698 -0.4503 0.8745 H 0 0 0 0 0 0 -0.3828 1.0813 -2.0315 H 0 0 0 0 0 0 -3.9420 1.7096 -2.7012 H 0 0 0 0 0 0 -4.8337 2.2285 -4.9266 H 0 0 0 0 0 0 -3.3605 2.1141 -6.9291 H 0 0 0 0 0 0 -0.9917 1.4659 -6.6857 H 0 0 0 0 0 0 0.6343 0.4629 -3.4375 H 0 0 0 0 0 0 0.5544 -0.2292 -6.3963 H 0 0 0 0 0 0 1.7380 -0.7636 -5.2136 H 0 0 0 0 0 0 0.0645 -1.2856 -5.0763 H 0 0 0 0 0 0 1.1249 2.7993 -4.1057 H 0 0 0 0 0 0 2.3645 1.6851 -4.6700 H 0 0 0 0 0 0 1.1696 2.3158 -5.7968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 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 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03234684 > -34.434 > 0.000126301 > 1 > ZINC03234684-459 $$$$ ZINC03234684 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.7052 -1.9097 3.0930 C 0 0 0 0 0 0 2.5535 -0.9350 2.9807 C 0 0 0 0 0 0 1.9961 -0.3222 4.1137 C 0 0 0 0 0 0 0.9329 0.5578 3.8797 C 0 0 0 0 0 0 0.3349 1.1958 4.9199 O 0 0 0 0 0 0 0.4754 0.7971 2.6470 N 0 0 0 0 0 0 0.7086 0.9699 5.7537 H 0 0 0 0 0 0 1.0774 0.1571 1.6556 C 0 0 0 0 0 0 2.0894 -0.6925 1.7474 N 0 0 0 0 0 0 0.4993 0.4612 0.0038 S 0 0 0 0 0 0 -1.0537 1.3632 0.3315 C 0 0 0 0 0 0 -1.8685 1.6910 -0.9165 C 0 0 0 0 0 0 -3.0300 2.0716 -0.7894 O 0 0 0 0 0 0 -1.2430 1.5318 -2.0954 N 0 0 0 0 0 0 -1.7242 1.7181 -3.4205 C 0 0 0 0 0 0 -2.7641 2.6364 -3.7067 C 0 0 0 0 0 0 -3.1988 2.8425 -5.0280 C 0 0 0 0 0 0 -2.5908 2.1430 -6.0831 C 0 0 0 0 0 0 -1.5500 1.2370 -5.8129 C 0 0 0 0 0 0 -1.1071 1.0090 -4.4895 C 0 0 0 0 0 0 0.0275 0.0031 -4.2619 C 0 0 0 0 0 0 -0.3050 -1.3811 -4.8437 C 0 0 0 0 0 0 1.3591 0.5396 -4.8074 C 0 0 0 0 0 0 4.2841 -1.9346 2.1690 H 0 0 0 0 0 0 4.3754 -1.6263 3.9042 H 0 0 0 0 0 0 3.3286 -2.9138 3.2874 H 0 0 0 0 0 0 2.3767 -0.5279 5.1028 H 0 0 0 0 0 0 -0.8276 2.2950 0.8504 H 0 0 0 0 0 0 -1.6750 0.7675 1.0010 H 0 0 0 0 0 0 -0.3175 1.1385 -2.0091 H 0 0 0 0 0 0 -3.2383 3.2063 -2.9216 H 0 0 0 0 0 0 -3.9951 3.5442 -5.2290 H 0 0 0 0 0 0 -2.9195 2.3037 -7.0997 H 0 0 0 0 0 0 -1.0886 0.7146 -6.6374 H 0 0 0 0 0 0 0.1713 -0.1617 -3.1957 H 0 0 0 0 0 0 -0.4102 -1.3594 -5.9280 H 0 0 0 0 0 0 0.4775 -2.1025 -4.6070 H 0 0 0 0 0 0 -1.2379 -1.7626 -4.4270 H 0 0 0 0 0 0 1.6148 1.4922 -4.3422 H 0 0 0 0 0 0 2.1758 -0.1542 -4.6059 H 0 0 0 0 0 0 1.3178 0.6987 -5.8852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 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 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03234684 > -137.786 > 8.11255e-05 > 1 > ZINC03234684-460 $$$$ ZINC03234684 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.7052 -1.9097 3.0930 C 0 0 0 0 0 0 2.5535 -0.9350 2.9807 C 0 0 0 0 0 0 1.9961 -0.3222 4.1137 C 0 0 0 0 0 0 0.9329 0.5578 3.8797 C 0 0 0 0 0 0 0.3349 1.1958 4.9199 O 0 0 0 0 0 0 0.4754 0.7971 2.6470 N 0 0 0 0 0 0 0.7086 0.9699 5.7537 H 0 0 0 0 0 0 1.0774 0.1571 1.6556 C 0 0 0 0 0 0 2.0894 -0.6925 1.7474 N 0 0 0 0 0 0 0.4993 0.4612 0.0038 S 0 0 0 0 0 0 -1.0537 1.3632 0.3315 C 0 0 0 0 0 0 -1.8685 1.6910 -0.9165 C 0 0 0 0 0 0 -3.0300 2.0716 -0.7894 O 0 0 0 0 0 0 -1.2430 1.5318 -2.0954 N 0 0 0 0 0 0 -1.7242 1.7181 -3.4205 C 0 0 0 0 0 0 -2.7641 2.6364 -3.7067 C 0 0 0 0 0 0 -3.1988 2.8425 -5.0280 C 0 0 0 0 0 0 -2.5908 2.1430 -6.0831 C 0 0 0 0 0 0 -1.5500 1.2370 -5.8129 C 0 0 0 0 0 0 -1.1071 1.0090 -4.4895 C 0 0 0 0 0 0 0.0275 0.0031 -4.2619 C 0 0 0 0 0 0 -0.3050 -1.3811 -4.8437 C 0 0 0 0 0 0 1.3591 0.5396 -4.8074 C 0 0 0 0 0 0 4.2841 -1.9346 2.1690 H 0 0 0 0 0 0 4.3754 -1.6263 3.9042 H 0 0 0 0 0 0 3.3286 -2.9138 3.2874 H 0 0 0 0 0 0 2.3767 -0.5279 5.1028 H 0 0 0 0 0 0 -0.8276 2.2950 0.8504 H 0 0 0 0 0 0 -1.6750 0.7675 1.0010 H 0 0 0 0 0 0 -0.3175 1.1385 -2.0091 H 0 0 0 0 0 0 -3.2383 3.2063 -2.9216 H 0 0 0 0 0 0 -3.9951 3.5442 -5.2290 H 0 0 0 0 0 0 -2.9195 2.3037 -7.0997 H 0 0 0 0 0 0 -1.0886 0.7146 -6.6374 H 0 0 0 0 0 0 0.1713 -0.1617 -3.1957 H 0 0 0 0 0 0 -0.4102 -1.3594 -5.9280 H 0 0 0 0 0 0 0.4775 -2.1025 -4.6070 H 0 0 0 0 0 0 -1.2379 -1.7626 -4.4270 H 0 0 0 0 0 0 1.6148 1.4922 -4.3422 H 0 0 0 0 0 0 2.1758 -0.1542 -4.6059 H 0 0 0 0 0 0 1.3178 0.6987 -5.8852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 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 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03234684 > -137.786 > 8.11255e-05 > 1 > ZINC03234684-461 $$$$ ZINC03241426 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.3432 10.6707 -4.7320 C 0 0 0 0 0 0 -4.7465 11.9161 -5.2536 C 0 0 0 0 0 0 -3.8487 12.7097 -6.0049 C 0 0 0 0 0 0 -2.5365 12.2290 -6.2215 C 0 0 0 0 0 0 -2.1309 10.9842 -5.7005 C 0 0 0 0 0 0 -3.0314 10.1973 -4.9526 C 0 0 0 0 0 0 -2.5879 8.8543 -4.3935 C 0 0 1 0 0 0 -1.6074 8.6140 -4.8092 H 0 0 0 0 0 0 -2.4768 8.8679 -2.8608 C 0 0 0 0 0 0 -2.1569 7.5296 -2.3919 N 0 0 0 0 0 0 -1.7094 7.2386 -1.1673 C 0 0 0 0 0 0 -1.5369 8.1061 -0.3142 O 0 0 0 0 0 0 -1.4580 5.8165 -0.8505 C 0 0 0 0 0 0 -1.1756 5.2241 0.3535 C 0 0 0 0 0 0 -0.9806 3.8130 0.2600 C 0 0 0 0 0 0 -1.1177 3.3495 -1.0236 C 0 0 0 0 0 0 -1.4728 4.6359 -2.1446 S 0 0 0 0 0 0 -0.9800 1.9244 -1.4471 C 0 0 0 0 0 0 -0.2968 1.0732 -0.3604 C 0 0 0 0 0 0 -0.8273 1.4123 1.0482 C 0 0 0 0 0 0 -0.6383 2.9026 1.4058 C 0 0 0 0 0 0 -3.4589 7.8075 -4.7770 O 0 0 0 0 0 0 -4.2734 14.0149 -6.5524 N 0 3 0 0 0 0 -3.4567 14.6670 -7.1953 O 0 0 0 0 0 0 -5.4232 14.3862 -6.3381 O 0 5 0 0 0 0 -5.0482 10.0857 -4.1597 H 0 0 0 0 0 0 -5.7539 12.2649 -5.0756 H 0 0 0 0 0 0 -1.8340 12.8185 -6.7936 H 0 0 0 0 0 0 -1.1235 10.6368 -5.8820 H 0 0 0 0 0 0 -3.4110 9.1864 -2.3964 H 0 0 0 0 0 0 -1.7078 9.5769 -2.5466 H 0 0 0 0 0 0 -2.3084 6.7811 -3.0547 H 0 0 0 0 0 0 -1.1008 5.7645 1.2861 H 0 0 0 0 0 0 -0.4218 1.8586 -2.3817 H 0 0 0 0 0 0 -1.9729 1.5226 -1.6515 H 0 0 0 0 0 0 -0.4205 0.0121 -0.5791 H 0 0 0 0 0 0 0.7764 1.2681 -0.3801 H 0 0 0 0 0 0 -1.8919 1.1762 1.0779 H 0 0 0 0 0 0 -0.3538 0.7828 1.8023 H 0 0 0 0 0 0 0.4006 3.0689 1.6925 H 0 0 0 0 0 0 -1.2363 3.1490 2.2839 H 0 0 0 0 0 0 -4.3279 8.0208 -4.4747 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 22 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03241426 > 7_S_22_9_6_8 > 2.54148 > 0.00013059 > 1 > 7_S_22_9_6_8 > 7_S_22_9_6_8 > ZINC03241426-462 $$$$ ZINC03241427 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.3336 11.0312 -5.1772 C 0 0 0 0 0 0 -2.6170 12.2983 -5.7248 C 0 0 0 0 0 0 -3.9508 12.6930 -5.9806 C 0 0 0 0 0 0 -4.9958 11.7907 -5.6744 C 0 0 0 0 0 0 -4.7147 10.5233 -5.1262 C 0 0 0 0 0 0 -3.3822 10.1356 -4.8742 C 0 0 0 0 0 0 -3.0853 8.7661 -4.2832 C 0 0 2 0 0 0 -4.0097 8.1852 -4.2764 H 0 0 0 0 0 0 -2.5552 8.8541 -2.8433 C 0 0 0 0 0 0 -2.1908 7.5236 -2.3849 N 0 0 0 0 0 0 -1.9644 7.1928 -1.1106 C 0 0 0 0 0 0 -2.0509 8.0139 -0.2004 O 0 0 0 0 0 0 -1.5887 5.7919 -0.8213 C 0 0 0 0 0 0 -1.2556 5.2041 0.3720 C 0 0 0 0 0 0 -0.9507 3.8143 0.2551 C 0 0 0 0 0 0 -1.0630 3.3604 -1.0342 C 0 0 0 0 0 0 -1.5332 4.6301 -2.1315 S 0 0 0 0 0 0 -0.8190 1.9566 -1.4804 C 0 0 0 0 0 0 -0.0633 1.1448 -0.4117 C 0 0 0 0 0 0 -0.6065 1.4214 1.0056 C 0 0 0 0 0 0 -0.5299 2.9164 1.3846 C 0 0 0 0 0 0 -2.1564 8.0415 -5.0663 O 0 0 0 0 0 0 -4.2464 14.0215 -6.5562 N 0 3 0 0 0 0 -5.4200 14.3178 -6.7572 O 0 0 0 0 0 0 -3.3042 14.7669 -6.8060 O 0 5 0 0 0 0 -1.3061 10.7559 -4.9895 H 0 0 0 0 0 0 -1.8032 12.9728 -5.9508 H 0 0 0 0 0 0 -6.0226 12.0710 -5.8625 H 0 0 0 0 0 0 -5.5304 9.8499 -4.9034 H 0 0 0 0 0 0 -3.3144 9.2888 -2.1897 H 0 0 0 0 0 0 -1.6766 9.4975 -2.7810 H 0 0 0 0 0 0 -2.0915 6.8201 -3.1044 H 0 0 0 0 0 0 -1.2201 5.7336 1.3132 H 0 0 0 0 0 0 -0.2653 1.9479 -2.4199 H 0 0 0 0 0 0 -1.7797 1.4823 -1.6838 H 0 0 0 0 0 0 -0.1070 0.0806 -0.6456 H 0 0 0 0 0 0 0.9915 1.4220 -0.4362 H 0 0 0 0 0 0 -1.6495 1.1036 1.0393 H 0 0 0 0 0 0 -0.0799 0.8193 1.7466 H 0 0 0 0 0 0 0.4955 3.1581 1.6665 H 0 0 0 0 0 0 -1.1379 3.1030 2.2704 H 0 0 0 0 0 0 -1.3640 8.5514 -5.1315 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 22 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03241427 > 7_R_22_9_6_8 > 2.54842 > 9.72854e-05 > 1 > 7_R_22_9_6_8 > 7_R_22_9_6_8 > ZINC03241427-463 $$$$ ZINC03243041 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.1326 2.9082 0.9910 C 0 0 0 0 0 0 2.1141 1.4992 0.4353 C 0 0 0 0 0 0 1.1024 1.1056 -0.4627 C 0 0 0 0 0 0 1.0845 -0.2022 -0.9844 C 0 0 0 0 0 0 2.0869 -1.1322 -0.6172 C 0 0 0 0 0 0 3.0930 -0.7321 0.2883 C 0 0 0 0 0 0 3.1101 0.5759 0.8091 C 0 0 0 0 0 0 2.1350 -2.4730 -1.0854 N 0 0 0 0 0 0 1.4954 -3.0596 -2.1140 C 0 0 0 0 0 0 0.7009 -2.4920 -2.8594 O 0 0 0 0 0 0 1.8033 -4.5414 -2.3449 C 0 0 0 0 0 0 3.0039 -4.8992 -1.6647 O 0 0 0 0 0 0 3.4472 -6.1685 -1.7177 C 0 0 0 0 0 0 2.8524 -7.0551 -2.3293 O 0 0 0 0 0 0 4.7222 -6.3545 -0.9531 C 0 0 0 0 0 0 5.5451 -5.2273 -0.7084 C 0 0 0 0 0 0 6.7517 -5.3456 -0.0010 C 0 0 0 0 0 0 7.1638 -6.6056 0.4768 C 0 0 0 0 0 0 6.3588 -7.7358 0.2401 C 0 0 0 0 0 0 5.1338 -7.6299 -0.4719 C 0 0 0 0 0 0 4.3139 -8.7190 -0.6934 O 0 0 0 0 0 0 4.7542 -10.0105 -0.2992 C 0 0 0 0 0 0 8.3158 -6.7304 1.1564 N 0 0 0 0 0 0 7.7160 -3.9355 0.2668 Cl 0 0 0 0 0 0 2.7025 3.5642 0.3328 H 0 0 0 0 0 0 1.1207 3.3048 1.0793 H 0 0 0 0 0 0 2.5898 2.9319 1.9806 H 0 0 0 0 0 0 0.3320 1.8036 -0.7571 H 0 0 0 0 0 0 0.2860 -0.4667 -1.6608 H 0 0 0 0 0 0 3.8675 -1.4222 0.5898 H 0 0 0 0 0 0 3.8919 0.8664 1.4959 H 0 0 0 0 0 0 2.7851 -3.0847 -0.6167 H 0 0 0 0 0 0 0.9618 -5.1347 -1.9826 H 0 0 0 0 0 0 1.9037 -4.7223 -3.4168 H 0 0 0 0 0 0 5.2713 -4.2490 -1.0734 H 0 0 0 0 0 0 6.6955 -8.6848 0.6260 H 0 0 0 0 0 0 4.8665 -10.0806 0.7835 H 0 0 0 0 0 0 4.0106 -10.7484 -0.5999 H 0 0 0 0 0 0 5.6953 -10.2774 -0.7818 H 0 0 0 0 0 0 8.9347 -5.9314 1.2135 H 0 0 0 0 0 0 8.7366 -7.6317 1.3251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03243041 > 6.26026 > 9.31052e-05 > 1 > ZINC03243041-464 $$$$ ZINC03246454 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.8979 5.3693 -12.0305 C 0 0 0 0 0 0 1.2444 4.6240 -11.0304 C 0 0 0 0 0 0 1.0560 5.1776 -9.7492 C 0 0 0 0 0 0 1.5227 6.4786 -9.4614 C 0 0 0 0 0 0 2.1736 7.2228 -10.4675 C 0 0 0 0 0 0 2.3624 6.6685 -11.7487 C 0 0 0 0 0 0 1.3119 7.0833 -8.0789 C 0 0 0 0 0 0 1.6412 6.2161 -6.9644 N 0 0 0 0 0 0 0.7061 5.5913 -6.1383 C 0 0 0 0 0 0 1.0723 4.7141 -5.1623 C 0 0 0 0 0 0 2.4943 4.3806 -4.9600 C 0 0 0 0 0 0 2.9564 3.5914 -4.1367 O 0 0 0 0 0 0 3.3700 5.0310 -5.8132 N 0 0 0 0 0 0 4.3485 4.8232 -5.7080 H 0 0 0 0 0 0 3.0180 5.9288 -6.8045 C 0 0 0 0 0 0 3.9050 6.4466 -7.4803 O 0 0 0 0 0 0 0.0913 4.0852 -4.4006 N 0 0 0 0 0 0 0.1878 3.5034 -3.0691 C 0 0 0 0 0 0 -1.1117 3.7125 -2.2789 C 0 0 0 0 0 0 -1.0315 3.1748 -0.8598 C 0 0 0 0 0 0 -0.9638 3.9937 0.2079 C 0 0 0 0 0 0 -0.9247 3.5164 1.6490 C 0 0 0 0 0 0 -1.3367 2.0414 1.7875 C 0 0 0 0 0 0 -0.6808 1.1820 0.7000 C 0 0 0 0 0 0 -1.0779 1.6579 -0.7091 C 0 0 0 0 0 0 -0.6470 5.8735 -6.2917 N 0 0 0 0 0 0 2.0453 4.9438 -13.0125 H 0 0 0 0 0 0 0.8889 3.6267 -11.2449 H 0 0 0 0 0 0 0.5529 4.6008 -8.9863 H 0 0 0 0 0 0 2.5399 8.2172 -10.2577 H 0 0 0 0 0 0 2.8675 7.2395 -12.5141 H 0 0 0 0 0 0 0.2782 7.4020 -7.9724 H 0 0 0 0 0 0 1.9178 7.9821 -7.9450 H 0 0 0 0 0 0 -0.7925 3.9784 -4.8735 H 0 0 0 0 0 0 1.0085 3.9634 -2.5160 H 0 0 0 0 0 0 0.4266 2.4437 -3.1668 H 0 0 0 0 0 0 -1.9505 3.2328 -2.7845 H 0 0 0 0 0 0 -1.3418 4.7782 -2.2419 H 0 0 0 0 0 0 -0.9232 5.0639 0.0635 H 0 0 0 0 0 0 0.0886 3.6626 2.0250 H 0 0 0 0 0 0 -1.5806 4.1428 2.2542 H 0 0 0 0 0 0 -2.4214 1.9555 1.7070 H 0 0 0 0 0 0 -1.0713 1.6708 2.7783 H 0 0 0 0 0 0 -0.9514 0.1334 0.8291 H 0 0 0 0 0 0 0.4036 1.2347 0.8084 H 0 0 0 0 0 0 -0.4238 1.1849 -1.4411 H 0 0 0 0 0 0 -2.0921 1.3296 -0.9392 H 0 0 0 0 0 0 -1.2104 5.7673 -5.4605 H 0 0 0 0 0 0 -0.9256 6.6473 -6.8742 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 15 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 10 17 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC03246454 > -9.66047 > 7.39243e-05 > 1 > ZINC03246454-465 $$$$ ZINC03247891 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.5942 -3.0520 1.2412 C 0 0 0 0 0 0 1.8605 -2.3741 0.1088 C 0 0 0 0 0 0 1.7247 -0.9080 0.0304 C 0 0 0 0 0 0 0.6557 -0.2482 0.6749 C 0 0 0 0 0 0 0.5324 1.1540 0.6103 C 0 0 0 0 0 0 1.4803 1.9298 -0.0953 C 0 0 0 0 0 0 2.5551 1.2688 -0.7329 C 0 0 0 0 0 0 2.6771 -0.1337 -0.6692 C 0 0 0 0 0 0 1.3522 3.4005 -0.1626 N 0 3 0 0 0 0 0.4047 3.9262 0.4126 O 0 0 0 0 0 0 2.1991 4.0264 -0.7923 O 0 5 0 0 0 0 2.2311 -2.9834 -1.0816 N 0 0 0 0 0 0 2.3465 -4.3750 -1.2255 N 0 0 0 0 0 0 3.4541 -5.1296 -1.0492 C 0 0 0 0 0 0 3.4522 -6.7519 -1.3967 S 0 0 0 0 0 0 4.4799 -4.3858 -0.5662 N 0 0 0 0 0 0 5.8213 -4.8682 -0.2441 C 0 0 0 0 0 0 5.8852 -5.3378 1.2234 C 0 0 0 0 0 0 7.3073 -5.7720 1.6120 C 0 0 0 0 0 0 8.3258 -4.6515 1.3493 C 0 0 0 0 0 0 8.2657 -4.1832 -0.1132 C 0 0 0 0 0 0 6.8441 -3.7455 -0.5004 C 0 0 0 0 0 0 1.6721 -4.1283 1.2980 H 0 0 0 0 0 0 1.2952 -2.5410 2.1450 H 0 0 0 0 0 0 -0.0859 -0.8177 1.2166 H 0 0 0 0 0 0 -0.2974 1.6362 1.1073 H 0 0 0 0 0 0 3.2967 1.8419 -1.2711 H 0 0 0 0 0 0 3.5202 -0.6081 -1.1501 H 0 0 0 0 0 0 2.2765 -2.4309 -1.9288 H 0 0 0 0 0 0 1.5070 -4.8404 -1.5463 H 0 0 0 0 0 0 4.2611 -3.4216 -0.3639 H 0 0 0 0 0 0 6.0796 -5.7057 -0.8945 H 0 0 0 0 0 0 5.5561 -4.5367 1.8867 H 0 0 0 0 0 0 5.1965 -6.1694 1.3801 H 0 0 0 0 0 0 7.5837 -6.6599 1.0415 H 0 0 0 0 0 0 7.3334 -6.0618 2.6630 H 0 0 0 0 0 0 9.3316 -4.9997 1.5881 H 0 0 0 0 0 0 8.1255 -3.8099 2.0140 H 0 0 0 0 0 0 8.5894 -4.9924 -0.7696 H 0 0 0 0 0 0 8.9649 -3.3611 -0.2701 H 0 0 0 0 0 0 6.8256 -3.4579 -1.5525 H 0 0 0 0 0 0 6.5746 -2.8558 0.0706 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC03247891 > -1.75935 > 5.37111e-05 > 1 > ZINC03247891-466 $$$$ ZINC03251168 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.2243 1.1955 6.4436 C 0 0 0 0 0 0 -0.7646 1.5687 6.2576 C 0 0 0 0 0 0 0.1881 1.1264 7.1996 C 0 0 0 0 0 0 1.5483 1.4537 7.0459 C 0 0 0 0 0 0 1.9690 2.2236 5.9421 C 0 0 0 0 0 0 1.0148 2.6849 5.0108 C 0 0 0 0 0 0 -0.3485 2.3543 5.1562 C 0 0 0 0 0 0 -1.3467 2.8474 4.1241 C 0 0 0 0 0 0 3.4005 2.5616 5.7797 C 0 0 0 0 0 0 4.1318 3.0382 6.7883 C 0 0 0 0 0 0 5.8015 3.3134 6.3742 S 0 0 0 0 0 0 5.4804 2.7317 4.6769 C 0 0 0 0 0 0 6.4032 2.7498 3.7632 N 0 0 0 0 0 0 6.1616 2.3234 2.4023 C 0 0 0 0 0 0 4.1359 2.3042 4.6154 N 0 0 0 0 0 0 3.5709 1.7395 3.5407 N 0 0 0 0 0 0 3.2871 0.4812 3.5831 C 0 0 0 0 0 0 2.6239 -0.2318 2.4739 C 0 0 0 0 0 0 2.3540 -1.6104 2.6514 C 0 0 0 0 0 0 1.7163 -2.3632 1.6434 C 0 0 0 0 0 0 1.3419 -1.7360 0.4436 C 0 0 0 0 0 0 1.6032 -0.3724 0.2552 C 0 0 0 0 0 0 2.2378 0.3880 1.2515 C 0 0 0 0 0 0 2.4481 1.7135 0.9734 O 0 0 0 0 0 0 1.2423 0.2402 -0.9057 O 0 0 0 0 0 0 0.7245 -2.4105 -0.5610 O 0 0 0 0 0 0 -2.8383 2.0913 6.5383 H 0 0 0 0 0 0 -2.5822 0.6175 5.5914 H 0 0 0 0 0 0 -2.3715 0.5937 7.3407 H 0 0 0 0 0 0 -0.1192 0.5296 8.0463 H 0 0 0 0 0 0 2.2666 1.1007 7.7715 H 0 0 0 0 0 0 1.3389 3.2885 4.1752 H 0 0 0 0 0 0 -2.0986 3.4827 4.5925 H 0 0 0 0 0 0 -0.8578 3.4291 3.3421 H 0 0 0 0 0 0 -1.8501 2.0062 3.6472 H 0 0 0 0 0 0 3.7707 3.2677 7.7794 H 0 0 0 0 0 0 7.0514 2.5009 1.7980 H 0 0 0 0 0 0 5.9482 1.2553 2.3459 H 0 0 0 0 0 0 5.3489 2.8838 1.9379 H 0 0 0 0 0 0 3.5361 -0.0937 4.4772 H 0 0 0 0 0 0 2.6332 -2.1067 3.5698 H 0 0 0 0 0 0 1.5140 -3.4146 1.7883 H 0 0 0 0 0 0 2.8821 2.1341 1.7095 H 0 0 0 0 0 0 1.5235 1.1435 -0.8023 H 0 0 0 0 0 0 0.5815 -1.7749 -1.2541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03251168 > 15.9736 > 4.17949e-05 > 1 > ZINC03251168-467 $$$$ ZINC03252695 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.2281 2.0034 2.2410 C 0 0 0 0 0 0 3.1125 1.5084 0.7949 C 0 0 0 0 0 0 1.8313 0.6988 0.5537 C 0 0 0 0 0 0 1.7218 0.1931 -0.8958 C 0 0 0 0 0 0 0.4800 -0.5691 -1.1084 N 0 0 0 0 0 0 0.5563 -1.9645 -0.9554 C 0 0 0 0 0 0 0.0399 -2.6065 0.1373 C 0 0 0 0 0 0 0.1265 -3.9964 0.2695 N 0 0 0 0 0 0 0.7536 -4.7664 -0.7412 C 0 0 0 0 0 0 0.8673 -5.9895 -0.6959 O 0 0 0 0 0 0 1.2415 -4.0929 -1.8462 N 0 0 0 0 0 0 1.6730 -4.6486 -2.5664 H 0 0 0 0 0 0 1.1859 -2.7230 -2.0437 C 0 0 0 0 0 0 1.6628 -2.2469 -3.0737 O 0 0 0 0 0 0 -0.2852 -4.7418 1.4437 C 0 0 0 0 0 0 0.8569 -5.2074 2.3368 C 0 0 0 0 0 0 0.9467 -6.5596 2.7280 C 0 0 0 0 0 0 2.0016 -6.9882 3.5571 C 0 0 0 0 0 0 2.9693 -6.0662 4.0008 C 0 0 0 0 0 0 2.8823 -4.7148 3.6144 C 0 0 0 0 0 0 1.8282 -4.2862 2.7846 C 0 0 0 0 0 0 -0.5688 -1.8785 1.1566 N 0 0 0 0 0 0 -0.6859 -0.0185 -1.5258 C 0 0 0 0 0 0 -1.7029 -0.6971 -1.6724 O 0 0 0 0 0 0 -0.7486 1.4891 -1.8183 C 0 0 0 0 0 0 -2.4240 2.1101 -1.7923 Cl 0 0 0 0 0 0 4.1472 2.5723 2.3851 H 0 0 0 0 0 0 2.3928 2.6521 2.5066 H 0 0 0 0 0 0 3.2422 1.1702 2.9445 H 0 0 0 0 0 0 3.9841 0.8976 0.5549 H 0 0 0 0 0 0 3.1416 2.3644 0.1193 H 0 0 0 0 0 0 0.9655 1.3101 0.8097 H 0 0 0 0 0 0 1.8121 -0.1529 1.2361 H 0 0 0 0 0 0 2.5836 -0.4423 -1.1080 H 0 0 0 0 0 0 1.8125 1.0162 -1.6054 H 0 0 0 0 0 0 -0.9788 -4.1304 2.0154 H 0 0 0 0 0 0 -0.8742 -5.5857 1.0775 H 0 0 0 0 0 0 0.2134 -7.2751 2.3846 H 0 0 0 0 0 0 2.0700 -8.0260 3.8493 H 0 0 0 0 0 0 3.7789 -6.3963 4.6354 H 0 0 0 0 0 0 3.6245 -4.0071 3.9538 H 0 0 0 0 0 0 1.7655 -3.2477 2.4925 H 0 0 0 0 0 0 -0.9882 -0.9977 0.8905 H 0 0 0 0 0 0 -1.1171 -2.3741 1.8427 H 0 0 0 0 0 0 -0.1912 2.0687 -1.0853 H 0 0 0 0 0 0 -0.3363 1.6869 -2.8072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 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 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03252695 > 3.92493 > 0.000178133 > 1 > ZINC03252695-468 $$$$ ZINC03253469 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.4899 1.4549 0.6768 C 0 0 0 0 0 0 -3.5683 2.3517 0.5417 C 0 0 0 0 0 0 -3.3936 3.5913 -0.1093 C 0 0 0 0 0 0 -2.1114 3.9349 -0.5997 C 0 0 0 0 0 0 -1.0334 3.0392 -0.4595 C 0 0 0 0 0 0 -1.2157 1.7876 0.1642 C 0 0 0 0 0 0 -0.0515 0.8535 0.3136 C 0 0 0 0 0 0 1.0943 1.2567 0.4688 O 0 0 0 0 0 0 -0.3232 -0.4397 0.1979 N 0 0 0 0 0 0 -4.5186 4.4559 -0.1875 N 0 0 0 0 0 0 -4.7427 5.4754 -1.0351 C 0 0 0 0 0 0 -4.0046 5.7780 -1.9693 O 0 0 0 0 0 0 -6.0475 6.2536 -0.8241 C 0 0 0 0 0 0 -5.9085 7.6316 -0.1154 C 0 0 0 0 0 0 -5.3011 7.4896 1.3101 C 0 0 0 0 0 0 -5.2330 8.8644 2.0109 C 0 0 1 0 0 0 -4.8015 8.7430 3.0052 H 0 0 0 0 0 0 -4.3488 9.8220 1.1839 C 0 0 0 0 0 0 -4.9621 9.9966 -0.2217 C 0 0 1 0 0 0 -4.3387 10.6736 -0.8072 H 0 0 0 0 0 0 -5.0280 8.6246 -0.9276 C 0 0 0 0 0 0 -6.3815 10.5875 -0.0997 C 0 0 0 0 0 0 -7.2508 9.6215 0.7294 C 0 0 0 0 0 0 -6.6530 9.4525 2.1401 C 0 0 0 0 0 0 -7.3255 8.2523 0.0239 C 0 0 0 0 0 0 -9.0870 10.3704 0.8884 Br 0 0 0 0 0 0 -2.6452 0.5183 1.1914 H 0 0 0 0 0 0 -4.5323 2.0754 0.9431 H 0 0 0 0 0 0 -1.9280 4.8863 -1.0773 H 0 0 0 0 0 0 -0.0573 3.3153 -0.8338 H 0 0 0 0 0 0 0.4454 -1.0870 0.2577 H 0 0 0 0 0 0 -1.2615 -0.7366 -0.0071 H 0 0 0 0 0 0 -5.2605 4.2651 0.4651 H 0 0 0 0 0 0 -6.4935 6.3989 -1.8090 H 0 0 0 0 0 0 -6.7515 5.6258 -0.2770 H 0 0 0 0 0 0 -5.8965 6.7999 1.9098 H 0 0 0 0 0 0 -4.2969 7.0658 1.2628 H 0 0 0 0 0 0 -3.3335 9.4300 1.1074 H 0 0 0 0 0 0 -4.2676 10.7885 1.6833 H 0 0 0 0 0 0 -4.0144 8.2399 -1.0464 H 0 0 0 0 0 0 -5.4239 8.7436 -1.9372 H 0 0 0 0 0 0 -6.8166 10.7383 -1.0886 H 0 0 0 0 0 0 -6.3457 11.5695 0.3740 H 0 0 0 0 0 0 -6.6217 10.4128 2.6567 H 0 0 0 0 0 0 -7.2828 8.7984 2.7445 H 0 0 0 0 0 0 -7.7860 8.3706 -0.9583 H 0 0 0 0 0 0 -7.9804 7.5862 0.5873 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 21 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC03253469 > 16_R_24_15_18_17 > 19_S_22_21_18_20 > 7.23455 > 0.000105795 > 1 > 16_R_24_15_18_17 > 19_S_22_21_18_20 > 16_R_24_15_18_17 > 19_S_22_21_18_20 > ZINC03253469-469 $$$$ ZINC03263444 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.5844 3.5622 8.3732 C 0 0 0 0 0 0 3.3253 4.0837 6.9573 C 0 0 0 0 0 0 2.4351 3.2041 6.2919 O 0 0 0 0 0 0 2.0721 3.4747 5.0317 C 0 0 0 0 0 0 2.4482 4.4441 4.3729 O 0 0 0 0 0 0 1.1124 2.4258 4.4713 C 0 0 0 0 0 0 0.6683 2.7112 3.0264 C 0 0 0 0 0 0 -0.2932 1.6429 2.4937 C 0 0 0 0 0 0 -0.7110 1.9385 1.1321 N 0 0 0 0 0 0 0.0412 1.4249 0.0014 C 0 0 0 0 0 0 -0.8376 1.8241 -1.1664 C 0 0 0 0 0 0 -0.5370 1.5965 -2.3390 O 0 0 0 0 0 0 -2.0323 2.5034 -0.6383 C 0 0 0 0 0 0 -1.8783 2.5493 0.7084 C 0 0 0 0 0 0 -2.7821 3.1407 1.5665 N 0 0 0 0 0 0 -3.1204 3.0908 -1.4463 C 0 0 0 0 0 0 -3.9303 4.0559 -0.9699 N 0 0 0 0 0 0 -4.8720 4.3990 -1.9341 C 0 0 0 0 0 0 -5.8784 5.3806 -1.8113 C 0 0 0 0 0 0 -6.7819 5.6387 -2.8613 C 0 0 0 0 0 0 -6.6927 4.9101 -4.0627 C 0 0 0 0 0 0 -5.7000 3.9234 -4.2143 C 0 0 0 0 0 0 -4.8026 3.6744 -3.1594 C 0 0 0 0 0 0 -3.4858 2.5097 -3.0821 S 0 0 0 0 0 0 2.6579 3.5038 8.9448 H 0 0 0 0 0 0 4.0289 2.5671 8.3489 H 0 0 0 0 0 0 4.2675 4.2209 8.9094 H 0 0 0 0 0 0 4.2629 4.1511 6.4033 H 0 0 0 0 0 0 2.8953 5.0857 6.9977 H 0 0 0 0 0 0 0.2419 2.3781 5.1253 H 0 0 0 0 0 0 1.6032 1.4542 4.5246 H 0 0 0 0 0 0 1.5444 2.7701 2.3788 H 0 0 0 0 0 0 0.1860 3.6889 2.9772 H 0 0 0 0 0 0 -1.1732 1.5703 3.1347 H 0 0 0 0 0 0 0.1833 0.6618 2.5200 H 0 0 0 0 0 0 0.1519 0.3417 0.0466 H 0 0 0 0 0 0 1.0215 1.8952 -0.0749 H 0 0 0 0 0 0 -3.4961 3.7159 1.1247 H 0 0 0 0 0 0 -2.4786 3.4794 2.4665 H 0 0 0 0 0 0 -5.9457 5.9389 -0.8909 H 0 0 0 0 0 0 -7.5438 6.3969 -2.7443 H 0 0 0 0 0 0 -7.3870 5.1095 -4.8684 H 0 0 0 0 0 0 -5.6202 3.3569 -5.1306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 M END > ZINC03263444 > 29.6028 > 9.19555e-05 > 1 > ZINC03263444-470 $$$$ ZINC03265560 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.7715 -0.9257 -8.8207 C 0 0 0 0 0 0 -1.3943 0.3619 -8.1174 C 0 0 0 0 0 0 -1.2881 1.5611 -8.8506 C 0 0 0 0 0 0 -0.9323 2.7596 -8.2000 C 0 0 0 0 0 0 -0.6824 2.7569 -6.8129 C 0 0 0 0 0 0 -0.8084 1.5630 -6.0669 C 0 0 0 0 0 0 -1.1449 0.3642 -6.7296 C 0 0 0 0 0 0 -0.5107 1.5020 -4.6787 N 0 0 0 0 0 0 -0.9563 2.3013 -3.6738 C 0 0 0 0 0 0 -2.0924 3.5228 -3.7911 S 0 0 0 0 0 0 -0.3450 1.9253 -2.5226 N 0 0 0 0 0 0 -0.5939 2.5336 -1.2157 C 0 0 0 0 0 0 0.3041 1.9113 -0.1385 C 0 0 0 0 0 0 0.0576 2.5248 1.2257 C 0 0 0 0 0 0 0.7272 3.7102 1.6011 C 0 0 0 0 0 0 0.4912 4.2883 2.8645 C 0 0 0 0 0 0 -0.4150 3.6809 3.7524 C 0 0 0 0 0 0 -1.0657 2.4883 3.3910 C 0 0 0 0 0 0 -0.8426 1.9145 2.1259 C 0 0 0 0 0 0 -1.8872 1.8867 4.2961 O 0 0 0 0 0 0 -0.7008 4.2503 4.9573 O 0 0 0 0 0 0 -0.8137 4.0483 -8.9873 C 0 0 0 0 0 0 -0.8764 -1.4390 -9.1727 H 0 0 0 0 0 0 -2.3109 -1.5939 -8.1487 H 0 0 0 0 0 0 -2.4132 -0.7259 -9.6794 H 0 0 0 0 0 0 -1.4778 1.5617 -9.9147 H 0 0 0 0 0 0 -0.3969 3.6759 -6.3212 H 0 0 0 0 0 0 -1.2253 -0.5577 -6.1725 H 0 0 0 0 0 0 0.0300 0.6982 -4.4100 H 0 0 0 0 0 0 0.3404 1.1892 -2.5555 H 0 0 0 0 0 0 -1.6435 2.4005 -0.9472 H 0 0 0 0 0 0 -0.4119 3.6085 -1.2714 H 0 0 0 0 0 0 0.1339 0.8353 -0.0799 H 0 0 0 0 0 0 1.3551 2.0455 -0.3986 H 0 0 0 0 0 0 1.4165 4.1877 0.9194 H 0 0 0 0 0 0 0.9919 5.2034 3.1448 H 0 0 0 0 0 0 -1.3556 1.0026 1.8569 H 0 0 0 0 0 0 -1.5782 2.0587 5.1737 H 0 0 0 0 0 0 -1.6264 4.1808 5.1406 H 0 0 0 0 0 0 0.2162 4.1992 -9.3110 H 0 0 0 0 0 0 -1.4536 4.0282 -9.8699 H 0 0 0 0 0 0 -1.1117 4.9019 -8.3773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 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 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC03265560 > -8.25484 > 9.58306e-05 > 1 > ZINC03265560-471 $$$$ ZINC03269612 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.5300 1.5001 1.4220 C 0 0 0 0 0 0 -0.0250 0.9861 0.0664 C 0 0 0 0 0 0 -0.7628 1.6193 -1.1141 C 0 0 0 0 0 0 -0.3156 2.8331 -1.7108 C 0 0 0 0 0 0 -1.0219 3.3488 -2.8363 C 0 0 0 0 0 0 -2.1426 2.6053 -3.2885 C 0 0 0 0 0 0 -2.5819 1.4728 -2.7096 N 0 0 0 0 0 0 -1.9080 0.9898 -1.6552 C 0 0 0 0 0 0 -2.4744 -0.3000 -1.0903 C 0 0 0 0 0 0 -3.1327 3.0827 -4.6774 S 0 0 0 0 0 0 -4.2601 1.6866 -4.9831 C 0 0 0 0 0 0 -5.2446 1.9321 -6.1300 C 0 0 0 0 0 0 -5.2722 3.0218 -6.7051 O 0 0 0 0 0 0 -6.1547 0.8054 -6.4966 C 0 0 0 0 0 0 -6.1463 -0.4300 -5.8050 C 0 0 0 0 0 0 -7.0217 -1.4693 -6.1794 C 0 0 0 0 0 0 -7.9270 -1.2959 -7.2546 C 0 0 0 0 0 0 -7.9347 -0.0662 -7.9395 C 0 0 0 0 0 0 -7.0610 0.9735 -7.5674 C 0 0 0 0 0 0 -8.8151 -2.2565 -7.6860 O 0 0 0 0 0 0 -8.8244 -3.5095 -7.0184 C 0 0 0 0 0 0 -0.5375 4.5870 -3.5535 C 0 0 0 0 0 0 0.6327 4.7135 -3.8967 O 0 0 0 0 0 0 -1.4017 5.5799 -3.7338 N 0 0 0 0 0 0 0.9027 3.5690 -1.1463 C 0 0 0 0 0 0 -0.4088 2.5791 1.5144 H 0 0 0 0 0 0 -1.5873 1.2770 1.5636 H 0 0 0 0 0 0 0.0183 1.0349 2.2416 H 0 0 0 0 0 0 -0.1220 -0.0985 0.0328 H 0 0 0 0 0 0 1.0480 1.1528 -0.0269 H 0 0 0 0 0 0 -2.6250 -0.2198 -0.0146 H 0 0 0 0 0 0 -3.4383 -0.5396 -1.5406 H 0 0 0 0 0 0 -1.7973 -1.1300 -1.2907 H 0 0 0 0 0 0 -3.6611 0.8033 -5.2019 H 0 0 0 0 0 0 -4.8256 1.4881 -4.0732 H 0 0 0 0 0 0 -5.4749 -0.6072 -4.9780 H 0 0 0 0 0 0 -6.9791 -2.3933 -5.6236 H 0 0 0 0 0 0 -8.6204 0.0801 -8.7614 H 0 0 0 0 0 0 -7.0907 1.9067 -8.1133 H 0 0 0 0 0 0 -7.8601 -4.0126 -7.1014 H 0 0 0 0 0 0 -9.0859 -3.3981 -5.9653 H 0 0 0 0 0 0 -9.5732 -4.1554 -7.4769 H 0 0 0 0 0 0 -2.3730 5.4661 -3.4928 H 0 0 0 0 0 0 -1.0736 6.4037 -4.2115 H 0 0 0 0 0 0 1.7957 3.2953 -1.7088 H 0 0 0 0 0 0 0.7844 4.6505 -1.2064 H 0 0 0 0 0 0 1.0839 3.3596 -0.0951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC03269612 > -22.1561 > 7.26956e-05 > 1 > ZINC03269612-472 $$$$ ZINC03271630 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.1812 -0.2400 1.2788 C 0 0 0 0 0 0 2.4334 0.4169 0.7248 C 0 0 0 0 0 0 3.6800 -0.2216 0.8884 C 0 0 0 0 0 0 4.8524 0.3703 0.3841 C 0 0 0 0 0 0 4.7866 1.6067 -0.2839 C 0 0 0 0 0 0 3.5475 2.2577 -0.4556 C 0 0 0 0 0 0 2.3648 1.6536 0.0373 C 0 0 0 0 0 0 1.1222 2.3231 -0.0914 N 0 0 0 0 0 0 0.2275 2.2137 -1.1066 C 0 0 0 0 0 0 0.3554 1.2655 -2.4647 S 0 0 0 0 0 0 -0.8612 2.9962 -0.9138 N 0 0 0 0 0 0 -1.0765 3.8120 0.1553 N 0 0 0 0 0 0 -2.1744 4.4808 0.1620 C 0 0 0 0 0 0 -2.5306 5.3981 1.2566 C 0 0 0 0 0 0 -1.6766 5.5932 2.3669 C 0 0 0 0 0 0 -2.0443 6.4769 3.3982 C 0 0 0 0 0 0 -3.2655 7.1682 3.3235 C 0 0 0 0 0 0 -4.1330 6.9914 2.2290 C 0 0 0 0 0 0 -3.7559 6.0997 1.1941 C 0 0 0 0 0 0 -5.3071 7.7164 2.2514 O 0 0 0 0 0 0 -6.2083 7.5648 1.1643 C 0 0 0 0 0 0 -3.6320 8.0250 4.3139 O 0 0 0 0 0 0 3.5007 3.5924 -1.1786 C 0 0 0 0 0 0 0.5127 -0.5169 0.4630 H 0 0 0 0 0 0 1.4178 -1.1425 1.8422 H 0 0 0 0 0 0 0.6513 0.4434 1.9421 H 0 0 0 0 0 0 3.7438 -1.1708 1.3999 H 0 0 0 0 0 0 5.8041 -0.1253 0.5094 H 0 0 0 0 0 0 5.6938 2.0511 -0.6660 H 0 0 0 0 0 0 0.8625 2.9556 0.6500 H 0 0 0 0 0 0 -1.5791 2.9748 -1.6248 H 0 0 0 0 0 0 -2.8812 4.3791 -0.6637 H 0 0 0 0 0 0 -0.7345 5.0690 2.4386 H 0 0 0 0 0 0 -1.3915 6.6255 4.2461 H 0 0 0 0 0 0 -4.3987 5.9423 0.3419 H 0 0 0 0 0 0 -5.7520 7.8714 0.2220 H 0 0 0 0 0 0 -6.5604 6.5358 1.0784 H 0 0 0 0 0 0 -7.0803 8.1978 1.3285 H 0 0 0 0 0 0 -4.4764 8.3975 4.0979 H 0 0 0 0 0 0 3.0135 4.3463 -0.5604 H 0 0 0 0 0 0 4.5004 3.9507 -1.4236 H 0 0 0 0 0 0 2.9401 3.4937 -2.1087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03271630 > -1.66206 > 9.86984e-05 > 1 > ZINC03271630-473 $$$$ ZINC03273132 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.6511 1.9110 0.0875 C 0 0 0 0 0 0 6.8130 0.4157 -0.1422 C 0 0 0 0 0 0 5.9124 -0.5629 0.1357 C 0 0 0 0 0 0 6.2254 -2.0371 -0.1290 C 0 0 2 0 0 0 6.0252 -2.5742 0.8002 H 0 0 0 0 0 0 7.7134 -2.2099 -0.4177 C 0 0 0 0 0 0 8.5191 -1.1562 -0.6760 C 0 0 0 0 0 0 8.0551 0.1348 -0.6608 O 0 0 0 0 0 0 9.8713 -1.2158 -0.9516 N 0 0 0 0 0 0 8.2485 -3.5311 -0.3184 C 0 0 0 0 0 0 8.7214 -4.5861 -0.2406 N 0 0 0 0 0 0 5.3066 -2.6143 -1.2495 C 0 0 0 0 0 0 5.2981 -4.1565 -1.3259 C 0 0 0 0 0 0 4.2690 -4.6560 -2.3526 C 0 0 0 0 0 0 4.5382 -4.0548 -3.7412 C 0 0 0 0 0 0 4.5697 -2.5193 -3.6855 C 0 0 0 0 0 0 5.5869 -2.0166 -2.6477 C 0 0 0 0 0 0 4.6265 -0.2547 0.7556 C 0 0 0 0 0 0 4.2486 -0.7482 1.8153 O 0 0 0 0 0 0 3.8921 0.5813 -0.0017 N 0 0 0 0 0 0 2.6026 1.1312 0.2329 C 0 0 0 0 0 0 2.2230 2.2368 -0.5590 C 0 0 0 0 0 0 0.9563 2.8312 -0.4000 C 0 0 0 0 0 0 0.0523 2.3203 0.5496 C 0 0 0 0 0 0 0.4164 1.2120 1.3366 C 0 0 0 0 0 0 1.6829 0.6163 1.1792 C 0 0 0 0 0 0 6.2204 2.1161 1.0685 H 0 0 0 0 0 0 7.6205 2.4089 0.0455 H 0 0 0 0 0 0 6.0147 2.3557 -0.6772 H 0 0 0 0 0 0 10.4003 -2.0788 -0.9484 H 0 0 0 0 0 0 10.4124 -0.3726 -1.0851 H 0 0 0 0 0 0 4.2818 -2.3430 -0.9904 H 0 0 0 0 0 0 6.2759 -4.5384 -1.6151 H 0 0 0 0 0 0 5.0734 -4.5823 -0.3468 H 0 0 0 0 0 0 3.2624 -4.3925 -2.0248 H 0 0 0 0 0 0 4.2986 -5.7450 -2.4076 H 0 0 0 0 0 0 3.7744 -4.3871 -4.4453 H 0 0 0 0 0 0 5.4903 -4.4273 -4.1223 H 0 0 0 0 0 0 3.5763 -2.1431 -3.4369 H 0 0 0 0 0 0 4.8128 -2.1176 -4.6699 H 0 0 0 0 0 0 5.5530 -0.9276 -2.6137 H 0 0 0 0 0 0 6.5935 -2.2802 -2.9752 H 0 0 0 0 0 0 4.3583 0.9028 -0.8339 H 0 0 0 0 0 0 2.9015 2.6451 -1.2937 H 0 0 0 0 0 0 0.6772 3.6801 -1.0072 H 0 0 0 0 0 0 -0.9203 2.7751 0.6729 H 0 0 0 0 0 0 -0.2768 0.8133 2.0631 H 0 0 0 0 0 0 1.9194 -0.2397 1.7931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 3 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC03273132 > 4_S_3_6_12_5 > 46.121 > 9.83554e-05 > 1 > 4_S_3_6_12_5 > 4_S_3_6_12_5 > ZINC03273132-474 $$$$ ZINC03273134 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.8900 4.4669 -2.4499 C 0 0 0 0 0 0 -0.3636 3.5791 -1.3318 C 0 0 0 0 0 0 0.8064 3.7152 -0.6536 C 0 0 0 0 0 0 1.1857 2.7640 0.4870 C 0 0 1 0 0 0 1.4121 3.3752 1.3628 H 0 0 0 0 0 0 -0.0177 1.9165 0.8786 C 0 0 0 0 0 0 -1.1355 1.8590 0.1224 C 0 0 0 0 0 0 -1.2712 2.5914 -1.0294 O 0 0 0 0 0 0 -2.2587 1.1006 0.3889 N 0 0 0 0 0 0 0.0844 1.1955 2.1086 C 0 0 0 0 0 0 0.1467 0.5912 3.0947 N 0 0 0 0 0 0 2.4130 1.8505 0.1794 C 0 0 0 0 0 0 3.7804 2.5608 0.3024 C 0 0 0 0 0 0 4.9416 1.5710 0.1182 C 0 0 0 0 0 0 4.8348 0.8379 -1.2281 C 0 0 0 0 0 0 3.4785 0.1288 -1.3669 C 0 0 0 0 0 0 2.3111 1.1106 -1.1744 C 0 0 0 0 0 0 1.6915 4.8448 -0.9164 C 0 0 0 0 0 0 2.0147 5.6678 -0.0630 O 0 0 0 0 0 0 2.1465 4.8408 -2.1832 N 0 0 0 0 0 0 3.0332 5.7398 -2.8346 C 0 0 0 0 0 0 3.9098 6.6170 -2.1505 C 0 0 0 0 0 0 4.7736 7.4636 -2.8719 C 0 0 0 0 0 0 4.7771 7.4391 -4.2790 C 0 0 0 0 0 0 3.9170 6.5622 -4.9656 C 0 0 0 0 0 0 3.0526 5.7146 -4.2461 C 0 0 0 0 0 0 -0.3643 4.2699 -3.3839 H 0 0 0 0 0 0 -1.9508 4.2779 -2.6186 H 0 0 0 0 0 0 -0.7818 5.5232 -2.1999 H 0 0 0 0 0 0 -2.3604 0.5319 1.2200 H 0 0 0 0 0 0 -3.0720 1.1486 -0.2093 H 0 0 0 0 0 0 2.4335 1.0806 0.9529 H 0 0 0 0 0 0 3.8862 3.3474 -0.4423 H 0 0 0 0 0 0 3.8655 3.0466 1.2755 H 0 0 0 0 0 0 4.9416 0.8463 0.9338 H 0 0 0 0 0 0 5.8932 2.1006 0.1785 H 0 0 0 0 0 0 5.6451 0.1138 -1.3225 H 0 0 0 0 0 0 4.9624 1.5507 -2.0441 H 0 0 0 0 0 0 3.4082 -0.6724 -0.6297 H 0 0 0 0 0 0 3.4067 -0.3481 -2.3451 H 0 0 0 0 0 0 1.3684 0.5657 -1.2389 H 0 0 0 0 0 0 2.3104 1.8244 -1.9980 H 0 0 0 0 0 0 1.7606 4.1120 -2.7603 H 0 0 0 0 0 0 3.9456 6.6549 -1.0721 H 0 0 0 0 0 0 5.4365 8.1314 -2.3409 H 0 0 0 0 0 0 5.4410 8.0901 -4.8297 H 0 0 0 0 0 0 3.9207 6.5397 -6.0457 H 0 0 0 0 0 0 2.4007 5.0490 -4.7926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 3 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC03273134 > 4_R_3_6_12_5 > 46.0237 > 0.00011197 > 1 > 4_R_3_6_12_5 > 4_R_3_6_12_5 > ZINC03273134-475 $$$$ ZINC03275446 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -5.1808 1.0032 6.7617 C 0 0 0 0 0 0 -4.8060 2.4900 6.7023 C 0 0 0 0 0 0 -3.3626 2.7045 6.8537 N 0 0 0 0 0 0 -2.4684 2.1940 5.9676 C 0 0 0 0 0 0 -1.2273 1.6787 6.4046 C 0 0 0 0 0 0 -0.3014 1.1429 5.4895 C 0 0 0 0 0 0 -0.5971 1.1146 4.1066 C 0 0 0 0 0 0 -1.8400 1.6147 3.6681 C 0 0 0 0 0 0 -2.7637 2.1483 4.5866 C 0 0 0 0 0 0 0.2725 0.5802 3.1166 N 0 0 0 0 0 0 1.5767 0.2568 3.1963 C 0 0 0 0 0 0 2.2734 0.4094 4.1959 O 0 0 0 0 0 0 2.2212 -0.2986 1.9279 C 0 0 0 0 0 0 1.1132 -1.3257 0.9127 S 0 0 0 0 0 0 2.2245 -1.7413 -0.4540 C 0 0 0 0 0 0 1.5829 -2.5788 -1.3673 N 0 0 0 0 0 0 0.6337 -2.8645 -1.1945 H 0 0 0 0 0 0 2.1573 -3.0520 -2.4914 C 0 0 0 0 0 0 1.5348 -3.7838 -3.2549 O 0 0 0 0 0 0 3.5370 -2.6216 -2.6987 C 0 0 0 0 0 0 4.1214 -1.8107 -1.7894 C 0 0 0 0 0 0 3.4487 -1.3634 -0.6483 N 0 0 0 0 0 0 -2.9313 3.4916 8.0164 C 0 0 0 0 0 0 -3.5039 4.9183 7.9961 C 0 0 0 0 0 0 -3.2176 2.7607 9.3368 C 0 0 0 0 0 0 -6.2602 0.8737 6.6839 H 0 0 0 0 0 0 -4.7221 0.4378 5.9506 H 0 0 0 0 0 0 -4.8601 0.5569 7.7033 H 0 0 0 0 0 0 -5.3561 3.0049 7.4888 H 0 0 0 0 0 0 -5.1551 2.9331 5.7699 H 0 0 0 0 0 0 -0.9767 1.6672 7.4543 H 0 0 0 0 0 0 0.6239 0.7500 5.8816 H 0 0 0 0 0 0 -2.0995 1.6024 2.6201 H 0 0 0 0 0 0 -3.6982 2.5348 4.2117 H 0 0 0 0 0 0 -0.1403 0.4315 2.2095 H 0 0 0 0 0 0 3.0925 -0.8929 2.2063 H 0 0 0 0 0 0 2.5875 0.5371 1.3311 H 0 0 0 0 0 0 4.0767 -2.9548 -3.5729 H 0 0 0 0 0 0 5.1406 -1.4719 -1.9073 H 0 0 0 0 0 0 -1.8505 3.6242 7.9574 H 0 0 0 0 0 0 -3.0642 5.5204 8.7915 H 0 0 0 0 0 0 -3.2781 5.4141 7.0515 H 0 0 0 0 0 0 -4.5839 4.9411 8.1360 H 0 0 0 0 0 0 -2.7643 1.7692 9.3405 H 0 0 0 0 0 0 -2.8072 3.3115 10.1833 H 0 0 0 0 0 0 -4.2859 2.6372 9.5130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03275446 > -45.7102 > 0.000123582 > 1 > ZINC03275446-476 $$$$ ZINC03275446 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -5.3292 2.8750 5.8553 C 0 0 0 0 0 0 -4.2318 3.7110 6.5273 C 0 0 0 0 0 0 -3.0787 2.8956 6.9244 N 0 0 0 0 0 0 -2.3385 2.2144 6.0112 C 0 0 0 0 0 0 -1.8337 0.9267 6.3018 C 0 0 0 0 0 0 -1.0722 0.2154 5.3552 C 0 0 0 0 0 0 -0.7937 0.7827 4.0901 C 0 0 0 0 0 0 -1.3069 2.0608 3.7907 C 0 0 0 0 0 0 -2.0692 2.7683 4.7394 C 0 0 0 0 0 0 -0.0460 0.1296 3.0733 N 0 0 0 0 0 0 0.7519 -0.9511 3.1391 C 0 0 0 0 0 0 0.9799 -1.5881 4.1643 O 0 0 0 0 0 0 1.4146 -1.3904 1.8359 C 0 0 0 0 0 0 1.1620 -0.2521 0.4311 S 0 0 0 0 0 0 2.1130 -1.0483 -0.8419 C 0 0 0 0 0 0 2.6301 -2.2377 -0.5728 N 0 0 0 0 0 0 4.3679 -4.3870 -2.0268 H 0 0 0 0 0 0 3.3373 -2.8199 -1.5456 C 0 0 0 0 0 0 3.8816 -4.0408 -1.2987 O 0 0 0 0 0 0 3.5221 -2.2055 -2.7871 C 0 0 0 0 0 0 2.9232 -0.9480 -2.9497 C 0 0 0 0 0 0 2.2150 -0.3684 -1.9713 N 0 0 0 0 0 0 -2.7679 2.8460 8.3589 C 0 0 0 0 0 0 -2.4361 4.2347 8.9291 C 0 0 0 0 0 0 -3.8687 2.1297 9.1556 C 0 0 0 0 0 0 -6.1884 3.4965 5.6034 H 0 0 0 0 0 0 -4.9767 2.4114 4.9339 H 0 0 0 0 0 0 -5.6761 2.0813 6.5172 H 0 0 0 0 0 0 -4.6706 4.2044 7.3935 H 0 0 0 0 0 0 -3.9112 4.5176 5.8683 H 0 0 0 0 0 0 -2.0428 0.4559 7.2500 H 0 0 0 0 0 0 -0.7235 -0.7697 5.6239 H 0 0 0 0 0 0 -1.1160 2.5172 2.8308 H 0 0 0 0 0 0 -2.4325 3.7497 4.4787 H 0 0 0 0 0 0 -0.0692 0.5534 2.1566 H 0 0 0 0 0 0 1.0320 -2.3768 1.5723 H 0 0 0 0 0 0 2.4844 -1.5008 2.0161 H 0 0 0 0 0 0 4.0879 -2.6520 -3.5903 H 0 0 0 0 0 0 3.0148 -0.4025 -3.8773 H 0 0 0 0 0 0 -1.8545 2.2649 8.4906 H 0 0 0 0 0 0 -2.0797 4.1536 9.9561 H 0 0 0 0 0 0 -1.6470 4.7141 8.3489 H 0 0 0 0 0 0 -3.2964 4.9026 8.9395 H 0 0 0 0 0 0 -4.0532 1.1321 8.7562 H 0 0 0 0 0 0 -3.5813 2.0159 10.2009 H 0 0 0 0 0 0 -4.8117 2.6754 9.1323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 38 1 0 0 0 20 21 2 0 0 0 21 39 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03275446 > -153.725 > 0.000135004 > 1 > ZINC03275446-477 $$$$ ZINC03277114 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.5238 2.8521 5.9759 C 0 0 0 0 0 0 1.2076 1.8383 4.8886 C 0 0 0 0 0 0 0.9933 0.4935 5.2501 C 0 0 0 0 0 0 0.7103 -0.4667 4.2649 C 0 0 0 0 0 0 0.6279 -0.0838 2.9151 C 0 0 0 0 0 0 0.8302 1.2594 2.5259 C 0 0 0 0 0 0 1.1469 2.2240 3.5254 C 0 0 0 0 0 0 1.3453 3.5931 3.2192 N 0 0 0 0 0 0 2.4233 4.1179 2.6163 C 0 0 0 0 0 0 3.3053 3.4453 2.0882 O 0 0 0 0 0 0 2.5044 5.6399 2.5636 C 0 0 0 0 0 0 1.6112 6.4820 3.9110 S 0 0 0 0 0 0 1.8942 8.2033 3.6474 C 0 0 0 0 0 0 1.4760 9.1675 4.5645 C 0 0 0 0 0 0 0.8184 9.0880 5.7793 C 0 0 0 0 0 0 0.7064 10.4078 6.1776 N 0 0 0 0 0 0 0.2748 10.7385 7.0315 H 0 0 0 0 0 0 1.2635 11.2774 5.2637 N 0 0 0 0 0 0 1.7351 10.4899 4.2721 C 0 0 0 0 0 0 2.3669 10.8293 3.1426 N 0 0 0 0 0 0 2.7268 9.8418 2.3295 C 0 0 0 0 0 0 2.5253 8.5382 2.5140 N 0 0 0 0 0 0 0.6841 1.6146 1.0430 C 0 0 0 0 0 0 1.7727 0.9385 0.1952 C 0 0 0 0 0 0 -0.7232 1.2876 0.5165 C 0 0 0 0 0 0 2.4896 3.3216 5.7857 H 0 0 0 0 0 0 0.7599 3.6288 6.0091 H 0 0 0 0 0 0 1.5694 2.3827 6.9587 H 0 0 0 0 0 0 1.0505 0.1881 6.2846 H 0 0 0 0 0 0 0.5521 -1.4983 4.5441 H 0 0 0 0 0 0 0.4020 -0.8339 2.1722 H 0 0 0 0 0 0 0.7542 4.2578 3.6938 H 0 0 0 0 0 0 3.5530 5.9374 2.5971 H 0 0 0 0 0 0 2.1098 5.9757 1.6045 H 0 0 0 0 0 0 0.4352 8.2739 6.3779 H 0 0 0 0 0 0 3.2352 10.1258 1.4204 H 0 0 0 0 0 0 0.8065 2.6869 0.9096 H 0 0 0 0 0 0 1.7039 -0.1484 0.2354 H 0 0 0 0 0 0 2.7659 1.2198 0.5480 H 0 0 0 0 0 0 1.7008 1.2379 -0.8503 H 0 0 0 0 0 0 -0.9377 0.2199 0.5576 H 0 0 0 0 0 0 -1.4856 1.8026 1.1016 H 0 0 0 0 0 0 -0.8355 1.6044 -0.5206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03277114 > -104.613 > 0.00014774 > 1 > ZINC03277114-478 $$$$ ZINC03277114 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.6414 2.7874 5.9571 C 0 0 0 0 0 0 1.3441 1.7808 4.8577 C 0 0 0 0 0 0 1.2107 0.4196 5.1959 C 0 0 0 0 0 0 0.9455 -0.5337 4.1992 C 0 0 0 0 0 0 0.7996 -0.1279 2.8615 C 0 0 0 0 0 0 0.9201 1.2316 2.4959 C 0 0 0 0 0 0 1.2202 2.1907 3.5059 C 0 0 0 0 0 0 1.3393 3.5743 3.2251 N 0 0 0 0 0 0 2.3656 4.1667 2.5951 C 0 0 0 0 0 0 3.2544 3.5521 2.0105 O 0 0 0 0 0 0 2.3750 5.6922 2.5848 C 0 0 0 0 0 0 1.4229 6.4577 3.9379 S 0 0 0 0 0 0 1.6269 8.1946 3.7245 C 0 0 0 0 0 0 1.1198 9.1264 4.6400 C 0 0 0 0 0 0 0.3886 9.1678 5.8716 C 0 0 0 0 0 0 0.2006 10.4050 6.2727 N 0 0 0 0 0 0 0.7931 12.1919 5.4023 H 0 0 0 0 0 0 0.7950 11.1851 5.3286 N 0 0 0 0 0 0 1.3751 10.4665 4.3041 C 0 0 0 0 0 0 2.0397 10.9220 3.2181 N 0 0 0 0 0 0 2.4542 9.9166 2.4510 C 0 0 0 0 0 0 2.2907 8.6084 2.6322 N 0 0 0 0 0 0 0.7053 1.6090 1.0269 C 0 0 0 0 0 0 1.7953 1.0050 0.1279 C 0 0 0 0 0 0 -0.7018 1.2233 0.5416 C 0 0 0 0 0 0 2.5751 3.3108 5.7486 H 0 0 0 0 0 0 0.8398 3.5224 6.0304 H 0 0 0 0 0 0 1.7416 2.3014 6.9277 H 0 0 0 0 0 0 1.3163 0.0968 6.2214 H 0 0 0 0 0 0 0.8491 -1.5775 4.4605 H 0 0 0 0 0 0 0.5874 -0.8733 2.1098 H 0 0 0 0 0 0 0.7402 4.1993 3.7425 H 0 0 0 0 0 0 3.4082 6.0361 2.6437 H 0 0 0 0 0 0 1.9802 6.0356 1.6286 H 0 0 0 0 0 0 0.0051 8.3457 6.4598 H 0 0 0 0 0 0 2.9949 10.2005 1.5602 H 0 0 0 0 0 0 0.7702 2.6886 0.9131 H 0 0 0 0 0 0 1.7808 -0.0845 0.1461 H 0 0 0 0 0 0 2.7853 1.3276 0.4530 H 0 0 0 0 0 0 1.6724 1.3221 -0.9077 H 0 0 0 0 0 0 -0.8624 0.1457 0.5670 H 0 0 0 0 0 0 -1.4674 1.6882 1.1634 H 0 0 0 0 0 0 -0.8658 1.5548 -0.4840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 35 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03277114 > -111.778 > 0.000102478 > 1 > ZINC03277114-479 $$$$ ZINC03278787 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.2818 3.2031 1.0966 C 0 0 0 0 0 0 0.3600 1.8609 0.3548 C 0 0 1 0 0 0 -0.5742 1.3253 0.5323 H 0 0 0 0 0 0 0.4804 2.0609 -1.1729 C 0 0 0 0 0 0 0.4941 0.7300 -1.9532 C 0 0 0 0 0 0 1.3697 -0.3067 -1.3033 C 0 0 0 0 0 0 1.8094 -0.1706 -0.0103 C 0 0 0 0 0 0 2.7832 -1.5258 0.5009 S 0 0 0 0 0 0 2.6035 -2.2932 -1.0527 C 0 0 0 0 0 0 1.8275 -1.5279 -1.8910 C 0 0 0 0 0 0 1.5777 -2.0747 -3.2572 C 0 0 0 0 0 0 0.8988 -1.5114 -4.1125 O 0 0 0 0 0 0 2.1652 -3.2605 -3.4863 N 0 0 0 0 0 0 2.0369 -3.6844 -4.3898 H 0 0 0 0 0 0 2.9421 -3.9346 -2.5291 C 0 0 0 0 0 0 3.1923 -3.5137 -1.3219 N 0 0 0 0 0 0 3.4885 -5.2555 -3.0450 C 0 0 0 0 0 0 3.0857 -5.5404 -4.3813 O 0 0 0 0 0 0 3.5052 -6.6787 -4.9565 C 0 0 0 0 0 0 4.2268 -7.4972 -4.3866 O 0 0 0 0 0 0 3.0074 -6.8465 -6.3526 C 0 0 0 0 0 0 2.1748 -5.8842 -6.9754 C 0 0 0 0 0 0 1.7241 -6.0770 -8.2962 C 0 0 0 0 0 0 2.0976 -7.2296 -9.0102 C 0 0 0 0 0 0 2.9245 -8.1935 -8.4024 C 0 0 0 0 0 0 3.3755 -8.0011 -7.0815 C 0 0 0 0 0 0 1.6538 -7.4024 -10.2870 O 0 0 0 0 0 0 1.5083 0.9795 0.8928 C 0 0 0 0 0 0 -0.5657 3.7955 0.7504 H 0 0 0 0 0 0 0.1594 3.0517 2.1696 H 0 0 0 0 0 0 1.1850 3.7952 0.9451 H 0 0 0 0 0 0 1.4104 2.5930 -1.3785 H 0 0 0 0 0 0 -0.3231 2.6962 -1.5472 H 0 0 0 0 0 0 -0.5237 0.3448 -2.0217 H 0 0 0 0 0 0 0.8134 0.9184 -2.9787 H 0 0 0 0 0 0 4.5778 -5.2292 -2.9891 H 0 0 0 0 0 0 3.1514 -6.0556 -2.3841 H 0 0 0 0 0 0 1.8692 -4.9887 -6.4561 H 0 0 0 0 0 0 1.0892 -5.3383 -8.7644 H 0 0 0 0 0 0 3.2202 -9.0841 -8.9371 H 0 0 0 0 0 0 4.0101 -8.7495 -6.6270 H 0 0 0 0 0 0 1.9527 -8.2027 -10.6897 H 0 0 0 0 0 0 1.2653 0.6167 1.8922 H 0 0 0 0 0 0 2.4139 1.5784 0.9964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03278787 > 2_S_28_4_1_3 > -20.5393 > 0.000113647 > 1 > 2_S_28_4_1_3 > 2_S_28_4_1_3 > ZINC03278787-480 $$$$ ZINC03278787 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.3630 3.5261 0.4102 C 0 0 0 0 0 0 1.1055 2.0320 0.1655 C 0 0 1 0 0 0 0.7821 1.5890 1.1090 H 0 0 0 0 0 0 -0.0334 1.8099 -0.8524 C 0 0 0 0 0 0 -0.3653 0.3194 -1.0603 C 0 0 0 0 0 0 0.8690 -0.5344 -1.1795 C 0 0 0 0 0 0 2.1123 -0.0702 -0.8127 C 0 0 0 0 0 0 3.4043 -1.2188 -1.0120 S 0 0 0 0 0 0 2.2811 -2.4183 -1.6234 C 0 0 0 0 0 0 0.9471 -1.9095 -1.6498 C 0 0 0 0 0 0 -0.0076 -2.8419 -2.1196 C 0 0 0 0 0 0 -1.3252 -2.5130 -2.1869 O 0 0 0 0 0 0 0.3711 -4.0728 -2.5004 N 0 0 0 0 0 0 -1.4542 -1.6363 -1.8670 H 0 0 0 0 0 0 1.6569 -4.4085 -2.4272 C 0 0 0 0 0 0 2.6766 -3.6639 -2.0047 N 0 0 0 0 0 0 2.0075 -5.7954 -2.9187 C 0 0 0 0 0 0 2.3988 -5.7694 -4.2789 O 0 0 0 0 0 0 2.7763 -6.9064 -4.8630 C 0 0 0 0 0 0 2.8064 -7.9927 -4.2819 O 0 0 0 0 0 0 3.1606 -6.7268 -6.2937 C 0 0 0 0 0 0 3.1145 -5.4614 -6.9289 C 0 0 0 0 0 0 3.4847 -5.3266 -8.2816 C 0 0 0 0 0 0 3.9044 -6.4508 -9.0153 C 0 0 0 0 0 0 3.9543 -7.7141 -8.3954 C 0 0 0 0 0 0 3.5842 -7.8491 -7.0425 C 0 0 0 0 0 0 4.2598 -6.3065 -10.3232 O 0 0 0 0 0 0 2.3886 1.2976 -0.2766 C 0 0 0 0 0 0 0.4652 4.0263 0.7748 H 0 0 0 0 0 0 2.1449 3.6728 1.1562 H 0 0 0 0 0 0 1.6768 4.0320 -0.5036 H 0 0 0 0 0 0 0.2709 2.2377 -1.8091 H 0 0 0 0 0 0 -0.9331 2.3485 -0.5521 H 0 0 0 0 0 0 -0.9635 -0.0273 -0.2162 H 0 0 0 0 0 0 -0.9932 0.2239 -1.9466 H 0 0 0 0 0 0 2.8152 -6.1980 -2.3054 H 0 0 0 0 0 0 1.1463 -6.4536 -2.7928 H 0 0 0 0 0 0 2.7959 -4.5808 -6.3900 H 0 0 0 0 0 0 3.4463 -4.3574 -8.7576 H 0 0 0 0 0 0 4.2741 -8.5871 -8.9447 H 0 0 0 0 0 0 3.6269 -8.8245 -6.5781 H 0 0 0 0 0 0 4.5249 -7.1140 -10.7347 H 0 0 0 0 0 0 3.0889 1.2379 0.5576 H 0 0 0 0 0 0 2.8909 1.8744 -1.0543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03278787 > 2_S_28_4_1_3 > -48.5301 > 0.000122472 > 1 > 2_S_28_4_1_3 > 2_S_28_4_1_3 > ZINC03278787-481 $$$$ ZINC03278788 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.9826 -2.4871 -0.6661 C 0 0 0 0 0 0 3.5603 -2.0521 -0.2842 C 0 0 2 0 0 0 3.0494 -2.9161 0.1442 H 0 0 0 0 0 0 2.7459 -1.6170 -1.5235 C 0 0 0 0 0 0 1.2902 -1.2368 -1.1820 C 0 0 0 0 0 0 1.1939 -0.3943 0.0608 C 0 0 0 0 0 0 2.2423 -0.2839 0.9395 C 0 0 0 0 0 0 1.8542 0.7318 2.3047 S 0 0 0 0 0 0 0.2515 1.0205 1.6858 C 0 0 0 0 0 0 0.0561 0.3540 0.4993 C 0 0 0 0 0 0 -1.2846 0.5033 -0.1405 C 0 0 0 0 0 0 -1.6041 -0.0320 -1.1993 O 0 0 0 0 0 0 -2.1349 1.2852 0.5462 N 0 0 0 0 0 0 -3.0429 1.4550 0.1377 H 0 0 0 0 0 0 -1.7940 1.9104 1.7565 C 0 0 0 0 0 0 -0.6455 1.8217 2.3650 N 0 0 0 0 0 0 -2.9467 2.7272 2.3188 C 0 0 0 0 0 0 -3.0475 4.0143 1.7182 O 0 0 0 0 0 0 -3.7075 4.1743 0.5545 C 0 0 0 0 0 0 -4.2422 3.2402 -0.0474 O 0 0 0 0 0 0 -3.7138 5.5838 0.0698 C 0 0 0 0 0 0 -3.0774 6.6251 0.7884 C 0 0 0 0 0 0 -3.1010 7.9470 0.3015 C 0 0 0 0 0 0 -3.7581 8.2444 -0.9059 C 0 0 0 0 0 0 -4.3938 7.2175 -1.6298 C 0 0 0 0 0 0 -4.3707 5.8954 -1.1431 C 0 0 0 0 0 0 -3.7728 9.5275 -1.3650 O 0 0 0 0 0 0 3.5737 -0.9426 0.7900 C 0 0 0 0 0 0 5.5426 -1.6667 -1.1163 H 0 0 0 0 0 0 5.5370 -2.8274 0.2091 H 0 0 0 0 0 0 4.9639 -3.3090 -1.3823 H 0 0 0 0 0 0 2.7512 -2.3961 -2.2865 H 0 0 0 0 0 0 3.2348 -0.7500 -1.9701 H 0 0 0 0 0 0 0.7058 -2.1467 -1.0421 H 0 0 0 0 0 0 0.8446 -0.7220 -2.0339 H 0 0 0 0 0 0 -3.8820 2.1749 2.2130 H 0 0 0 0 0 0 -2.7926 2.8595 3.3900 H 0 0 0 0 0 0 -2.5636 6.4269 1.7179 H 0 0 0 0 0 0 -2.6126 8.7356 0.8557 H 0 0 0 0 0 0 -4.9021 7.4297 -2.5588 H 0 0 0 0 0 0 -4.8625 5.1168 -1.7095 H 0 0 0 0 0 0 -4.2276 9.6333 -2.1858 H 0 0 0 0 0 0 3.8982 -1.3520 1.7474 H 0 0 0 0 0 0 4.3041 -0.1788 0.5205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03278788 > 2_R_28_4_1_3 > -22.6133 > 7.73537e-05 > 1 > 2_R_28_4_1_3 > 2_R_28_4_1_3 > ZINC03278788-482 $$$$ ZINC03278788 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.3387 -2.2283 -0.1511 C 0 0 0 0 0 0 4.0280 -1.4722 0.1120 C 0 0 2 0 0 0 4.2057 -0.7677 0.9264 H 0 0 0 0 0 0 2.9045 -2.4242 0.5745 C 0 0 0 0 0 0 1.5986 -1.6822 0.9195 C 0 0 0 0 0 0 1.2562 -0.6192 -0.0903 C 0 0 0 0 0 0 2.1772 -0.1636 -1.0069 C 0 0 0 0 0 0 1.5870 1.0786 -2.0733 S 0 0 0 0 0 0 0.0138 1.0334 -1.3006 C 0 0 0 0 0 0 -0.0136 0.0755 -0.2420 C 0 0 0 0 0 0 -1.2563 0.0071 0.4307 C 0 0 0 0 0 0 -1.4359 -0.8475 1.4730 O 0 0 0 0 0 0 -2.2794 0.7917 0.0551 N 0 0 0 0 0 0 -0.6280 -1.2918 1.6669 H 0 0 0 0 0 0 -2.1107 1.6383 -0.9580 C 0 0 0 0 0 0 -1.0163 1.8333 -1.6908 N 0 0 0 0 0 0 -3.2966 2.5164 -1.2904 C 0 0 0 0 0 0 -3.2121 3.7606 -0.6204 O 0 0 0 0 0 0 -4.1625 4.6713 -0.8295 C 0 0 0 0 0 0 -5.1223 4.4930 -1.5818 O 0 0 0 0 0 0 -3.9427 5.9303 -0.0591 C 0 0 0 0 0 0 -2.8262 6.1003 0.7961 C 0 0 0 0 0 0 -2.6483 7.3024 1.5090 C 0 0 0 0 0 0 -3.5806 8.3472 1.3775 C 0 0 0 0 0 0 -4.6947 8.1905 0.5307 C 0 0 0 0 0 0 -4.8728 6.9883 -0.1825 C 0 0 0 0 0 0 -3.3966 9.5050 2.0728 O 0 0 0 0 0 0 3.5843 -0.6555 -1.1198 C 0 0 0 0 0 0 5.2226 -2.9625 -0.9491 H 0 0 0 0 0 0 6.1353 -1.5433 -0.4432 H 0 0 0 0 0 0 5.6739 -2.7581 0.7411 H 0 0 0 0 0 0 3.2270 -3.0183 1.4306 H 0 0 0 0 0 0 2.7021 -3.1346 -0.2287 H 0 0 0 0 0 0 1.7062 -1.2234 1.9036 H 0 0 0 0 0 0 0.7948 -2.4141 1.0037 H 0 0 0 0 0 0 -3.3321 2.6750 -2.3694 H 0 0 0 0 0 0 -4.2179 2.0044 -1.0078 H 0 0 0 0 0 0 -2.0943 5.3146 0.9166 H 0 0 0 0 0 0 -1.7937 7.4229 2.1590 H 0 0 0 0 0 0 -5.4197 8.9829 0.4187 H 0 0 0 0 0 0 -5.7323 6.8804 -0.8294 H 0 0 0 0 0 0 -4.0725 10.1473 1.9241 H 0 0 0 0 0 0 4.2629 0.1847 -1.2727 H 0 0 0 0 0 0 3.6595 -1.2737 -2.0153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03278788 > 2_R_28_4_1_3 > -48.5388 > 0.000160304 > 1 > 2_R_28_4_1_3 > 2_R_28_4_1_3 > ZINC03278788-483 $$$$ ZINC03283330 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.3027 1.3515 0.3082 C 0 0 0 0 0 0 -0.8938 1.8306 0.1627 C 0 0 0 0 0 0 0.2687 1.1184 0.1361 C 0 0 0 0 0 0 1.3535 2.0242 -0.0361 C 0 0 0 0 0 0 0.8162 3.2886 -0.1292 C 0 0 0 0 0 0 -0.5663 3.1736 0.0250 N 0 0 0 0 0 0 -1.5263 4.2757 0.0233 C 0 0 0 0 0 0 -2.0008 4.6377 -1.3490 C 0 0 0 0 0 0 -1.7179 4.1746 -2.6053 C 0 0 0 0 0 0 -2.5066 4.9421 -3.5063 C 0 0 0 0 0 0 -3.2140 5.8182 -2.7332 C 0 0 0 0 0 0 -2.9169 5.6451 -1.4161 O 0 0 0 0 0 0 1.4726 4.6240 -0.3486 C 0 0 0 0 0 0 2.8090 1.7184 -0.1058 C 0 0 0 0 0 0 3.6798 2.5871 -0.1806 O 0 0 0 0 0 0 3.1729 0.2334 -0.0678 C 0 0 0 0 0 0 4.9632 -0.0828 -0.2096 S 0 0 0 0 0 0 4.9162 -1.8333 -0.1124 C 0 0 0 0 0 0 6.0378 -2.5607 -0.1659 N 0 0 0 0 0 0 6.9776 -2.2196 -0.2611 H 0 0 0 0 0 0 5.5817 -3.8097 -0.0619 C 0 0 0 0 0 0 4.2605 -3.8953 0.0511 N 0 0 0 0 0 0 3.8166 -2.5843 0.0178 N 0 0 0 0 0 0 6.4444 -4.8832 -0.0756 N 0 0 0 0 0 0 -2.7220 1.6555 1.2673 H 0 0 0 0 0 0 -2.9360 1.7473 -0.4864 H 0 0 0 0 0 0 -2.3497 0.2636 0.2557 H 0 0 0 0 0 0 0.3311 0.0437 0.2336 H 0 0 0 0 0 0 -2.3784 4.0101 0.6479 H 0 0 0 0 0 0 -1.0765 5.1427 0.5063 H 0 0 0 0 0 0 -1.0239 3.3786 -2.8371 H 0 0 0 0 0 0 -2.5503 4.8634 -4.5830 H 0 0 0 0 0 0 -3.9358 6.5939 -2.9460 H 0 0 0 0 0 0 2.3190 4.5412 -1.0298 H 0 0 0 0 0 0 0.7982 5.3516 -0.7981 H 0 0 0 0 0 0 1.8406 5.0329 0.5923 H 0 0 0 0 0 0 2.8081 -0.1902 0.8677 H 0 0 0 0 0 0 2.6546 -0.2740 -0.8813 H 0 0 0 0 0 0 7.4447 -4.8045 -0.1616 H 0 0 0 0 0 0 6.0614 -5.8145 0.0057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03283330 > -19.1565 > 0.000144061 > 1 > ZINC03283330-484 $$$$ ZINC03289236 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -7.2592 3.7391 -0.4797 C 0 0 0 0 0 0 -5.8935 3.0925 -0.3032 C 0 0 0 0 0 0 -4.8241 3.5729 -1.0886 C 0 0 0 0 0 0 -3.5450 2.9969 -0.9899 C 0 0 0 0 0 0 -3.3102 1.9218 -0.1075 C 0 0 0 0 0 0 -4.3778 1.4514 0.6857 C 0 0 0 0 0 0 -5.6691 2.0217 0.6083 C 0 0 0 0 0 0 -6.7323 1.4728 1.4768 N 0 3 0 0 0 0 -6.7146 0.2666 1.7004 O 0 0 0 0 0 0 -7.5599 2.2400 1.9570 O 0 5 0 0 0 0 -1.9687 1.3206 0.0036 C 0 0 0 0 0 0 -1.4521 0.9503 1.1905 C 0 0 0 0 0 0 -1.3221 1.1285 -1.2089 N 0 0 0 0 0 0 -0.0655 0.5124 -1.3175 N 0 0 0 0 0 0 1.1459 1.1123 -1.3109 C 0 0 0 0 0 0 2.5339 0.2486 -1.5941 S 0 0 0 0 0 0 1.0331 2.4366 -1.0426 N 0 0 0 0 0 0 2.1315 3.3954 -0.9422 C 0 0 0 0 0 0 2.6517 3.4662 0.5079 C 0 0 0 0 0 0 3.7517 4.5290 0.6579 C 0 0 0 0 0 0 3.2669 5.9071 0.1807 C 0 0 0 0 0 0 2.7501 5.8398 -1.2650 C 0 0 0 0 0 0 1.6473 4.7794 -1.4140 C 0 0 0 0 0 0 -7.4974 4.3672 0.3795 H 0 0 0 0 0 0 -7.2930 4.3664 -1.3708 H 0 0 0 0 0 0 -8.0386 2.9832 -0.5826 H 0 0 0 0 0 0 -4.9792 4.3929 -1.7756 H 0 0 0 0 0 0 -2.7415 3.3973 -1.5911 H 0 0 0 0 0 0 -4.2123 0.6305 1.3688 H 0 0 0 0 0 0 -1.9933 1.1047 2.1127 H 0 0 0 0 0 0 -0.4779 0.4900 1.2739 H 0 0 0 0 0 0 -1.8252 1.2975 -2.0713 H 0 0 0 0 0 0 -0.0941 -0.4881 -1.4677 H 0 0 0 0 0 0 0.0993 2.7616 -0.8398 H 0 0 0 0 0 0 2.9500 3.0905 -1.5966 H 0 0 0 0 0 0 1.8306 3.6948 1.1886 H 0 0 0 0 0 0 3.0425 2.4942 0.8126 H 0 0 0 0 0 0 4.6274 4.2282 0.0808 H 0 0 0 0 0 0 4.0741 4.5859 1.6982 H 0 0 0 0 0 0 4.0785 6.6323 0.2530 H 0 0 0 0 0 0 2.4742 6.2656 0.8389 H 0 0 0 0 0 0 3.5760 5.6036 -1.9377 H 0 0 0 0 0 0 2.3727 6.8159 -1.5716 H 0 0 0 0 0 0 1.3304 4.7275 -2.4565 H 0 0 0 0 0 0 0.7736 5.0869 -0.8376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03289236 > 3.02998 > 8.56965e-05 > 1 > ZINC03289236-485 $$$$ ZINC03296575 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -4.5512 4.8104 -6.1623 C 0 0 0 0 0 0 -5.1542 5.2108 -4.8342 C 0 0 0 0 0 0 -4.4644 4.8521 -3.7533 N 0 0 0 0 0 0 -4.9401 5.1678 -2.5335 C 0 0 0 0 0 0 -6.1595 5.8705 -2.4107 C 0 0 0 0 0 0 -6.9421 6.3600 -1.2946 C 0 0 0 0 0 0 -8.0686 6.9848 -1.7046 C 0 0 0 0 0 0 -8.3056 7.0634 -3.4205 S 0 0 0 0 0 0 -6.7878 6.1852 -3.6600 C 0 0 0 0 0 0 -6.3101 5.8675 -4.8962 N 0 0 0 0 0 0 -8.9034 7.5064 -0.6049 C 0 0 0 0 0 0 -8.0307 7.2262 0.6469 C 0 0 0 0 0 0 -6.8267 6.3547 0.1893 C 0 0 0 0 0 0 -4.2267 4.7960 -1.4572 N 0 0 0 0 0 0 -2.9555 4.0878 -1.4670 C 0 0 0 0 0 0 -2.4465 3.8002 -0.0486 C 0 0 0 0 0 0 -1.1216 3.0629 -0.0611 C 0 0 0 0 0 0 -1.0958 1.6521 -0.1190 C 0 0 0 0 0 0 0.1347 0.9651 -0.1276 C 0 0 0 0 0 0 1.3392 1.6898 -0.0801 C 0 0 0 0 0 0 1.3180 3.0952 -0.0488 C 0 0 0 0 0 0 0.0915 3.7844 -0.0275 C 0 0 0 0 0 0 2.5002 3.7730 -0.0716 O 0 0 0 0 0 0 2.5403 1.0482 -0.0326 O 0 0 0 0 0 0 -4.9139 3.8250 -6.4530 H 0 0 0 0 0 0 -4.8205 5.5217 -6.9435 H 0 0 0 0 0 0 -3.4633 4.7727 -6.1003 H 0 0 0 0 0 0 -9.1133 8.5692 -0.7298 H 0 0 0 0 0 0 -9.8510 6.9687 -0.5591 H 0 0 0 0 0 0 -7.6538 8.1744 1.0324 H 0 0 0 0 0 0 -8.5992 6.7587 1.4515 H 0 0 0 0 0 0 -5.8788 6.7744 0.5286 H 0 0 0 0 0 0 -6.9102 5.3404 0.5820 H 0 0 0 0 0 0 -4.6210 5.0580 -0.5681 H 0 0 0 0 0 0 -2.2242 4.6836 -2.0156 H 0 0 0 0 0 0 -3.0754 3.1543 -2.0193 H 0 0 0 0 0 0 -3.1762 3.2036 0.5006 H 0 0 0 0 0 0 -2.3274 4.7322 0.5059 H 0 0 0 0 0 0 -2.0186 1.0909 -0.1534 H 0 0 0 0 0 0 0.1537 -0.1144 -0.1579 H 0 0 0 0 0 0 0.0858 4.8644 -0.0023 H 0 0 0 0 0 0 3.1163 3.3309 -0.6373 H 0 0 0 0 0 0 3.1476 1.5408 0.5000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03296575 > -36.9757 > 9.48692e-05 > 1 > ZINC03296575-486 $$$$ ZINC03311868 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 5.7093 0.1370 -1.8947 C 0 0 0 0 0 0 6.7132 0.6130 -0.8375 C 0 0 0 0 0 0 6.5107 2.0752 -0.4616 C 0 0 0 0 0 0 7.3431 3.0416 -1.0644 C 0 0 0 0 0 0 7.1788 4.4081 -0.7766 C 0 0 0 0 0 0 6.1728 4.8228 0.1133 C 0 0 0 0 0 0 5.3293 3.8735 0.7251 C 0 0 0 0 0 0 5.5058 2.4942 0.4515 C 0 0 0 0 0 0 4.6131 1.5675 1.0411 N 0 0 0 0 0 0 4.8872 0.7570 2.0752 C 0 0 0 0 0 0 6.0103 0.6216 2.5555 O 0 0 0 0 0 0 3.7185 -0.0512 2.6390 C 0 0 0 0 0 0 2.4961 0.6358 2.3863 O 0 0 0 0 0 0 1.3359 0.0847 2.7759 C 0 0 0 0 0 0 1.2578 -1.0125 3.3279 O 0 0 0 0 0 0 0.1553 0.9368 2.4594 C 0 0 0 0 0 0 0.2897 2.2212 1.8774 C 0 0 0 0 0 0 -0.8515 2.9965 1.5922 C 0 0 0 0 0 0 -2.1362 2.5022 1.8833 C 0 0 0 0 0 0 -2.2803 1.2224 2.4649 C 0 0 0 0 0 0 -1.1387 0.4486 2.7505 C 0 0 0 0 0 0 -3.4984 0.7373 2.7476 N 0 0 0 0 0 0 -3.5205 3.4761 1.5285 Cl 0 0 0 0 0 0 4.2505 4.3511 1.6825 C 0 0 0 0 0 0 4.6841 0.2208 -1.5346 H 0 0 0 0 0 0 5.7926 0.7284 -2.8069 H 0 0 0 0 0 0 5.8862 -0.9063 -2.1561 H 0 0 0 0 0 0 7.7266 0.4792 -1.2173 H 0 0 0 0 0 0 6.6585 -0.0167 0.0491 H 0 0 0 0 0 0 8.1126 2.7377 -1.7590 H 0 0 0 0 0 0 7.8231 5.1392 -1.2430 H 0 0 0 0 0 0 6.0546 5.8760 0.3228 H 0 0 0 0 0 0 3.6396 1.6468 0.7947 H 0 0 0 0 0 0 3.8633 -0.1913 3.7119 H 0 0 0 0 0 0 3.7156 -1.0364 2.1692 H 0 0 0 0 0 0 1.2623 2.6293 1.6465 H 0 0 0 0 0 0 -0.7458 3.9759 1.1497 H 0 0 0 0 0 0 -1.2516 -0.5313 3.1935 H 0 0 0 0 0 0 -3.6225 -0.0802 3.3259 H 0 0 0 0 0 0 -4.3028 1.3421 2.6424 H 0 0 0 0 0 0 4.3631 3.8678 2.6535 H 0 0 0 0 0 0 4.3057 5.4285 1.8397 H 0 0 0 0 0 0 3.2615 4.1186 1.2887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03311868 > -9.43385 > 8.65217e-05 > 1 > ZINC03311868-487 $$$$ ZINC03312289 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.3625 8.0762 -0.6242 C 0 0 0 0 0 0 1.8973 9.2796 -0.0583 C 0 0 0 0 0 0 2.4977 9.7925 1.1055 C 0 0 0 0 0 0 3.5668 9.1006 1.7064 C 0 0 0 0 0 0 4.0326 7.8972 1.1407 C 0 0 0 0 0 0 3.4375 7.3715 -0.0295 C 0 0 0 0 0 0 3.9543 6.0953 -0.6003 C 0 0 0 0 0 0 4.8813 5.4493 -0.1062 O 0 0 0 0 0 0 3.2999 5.7054 -1.7116 O 0 0 0 0 0 0 3.6692 4.5046 -2.3819 C 0 0 0 0 0 0 3.0123 3.2739 -1.7768 C 0 0 0 0 0 0 3.7005 2.8160 -0.6416 N 0 0 0 0 0 0 4.4981 3.3340 -0.3016 H 0 0 0 0 0 0 3.3170 1.7384 0.0637 C 0 0 0 0 0 0 3.9333 1.3572 1.0559 O 0 0 0 0 0 0 2.0945 1.0666 -0.4687 C 0 0 0 0 0 0 1.4116 -0.0933 0.0164 C 0 0 0 0 0 0 0.3231 -0.4016 -0.7618 C 0 0 0 0 0 0 0.1225 0.7144 -2.0886 S 0 0 0 0 0 0 1.5240 1.6212 -1.5900 C 0 0 0 0 0 0 1.9428 2.7357 -2.2904 N 0 0 0 0 0 0 -0.6023 -1.5511 -0.5371 C 0 0 0 0 0 0 0.0076 -2.5905 0.4205 C 0 0 0 0 0 0 0.6891 -1.9163 1.6282 C 0 0 0 0 0 0 1.8005 -0.9308 1.2068 C 0 0 0 0 0 0 2.0373 10.9576 1.6420 O 0 0 0 0 0 0 1.8806 7.7060 -1.5175 H 0 0 0 0 0 0 1.0763 9.8108 -0.5181 H 0 0 0 0 0 0 4.0380 9.4812 2.6006 H 0 0 0 0 0 0 4.8539 7.3761 1.6129 H 0 0 0 0 0 0 4.7536 4.3825 -2.3908 H 0 0 0 0 0 0 3.3650 4.5867 -3.4256 H 0 0 0 0 0 0 -1.5349 -1.1728 -0.1171 H 0 0 0 0 0 0 -0.8596 -2.0211 -1.4870 H 0 0 0 0 0 0 -0.7565 -3.2961 0.7477 H 0 0 0 0 0 0 0.7562 -3.1737 -0.1176 H 0 0 0 0 0 0 -0.0715 -1.3679 2.1855 H 0 0 0 0 0 0 1.0909 -2.6626 2.3141 H 0 0 0 0 0 0 2.0614 -0.2981 2.0559 H 0 0 0 0 0 0 2.7029 -1.4933 0.9650 H 0 0 0 0 0 0 2.4920 11.2218 2.4264 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03312289 > -22.3727 > 7.51626e-05 > 1 > ZINC03312289-488 $$$$ ZINC03312289 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.4179 7.5051 0.5787 C 0 0 0 0 0 0 1.7346 8.5710 1.1968 C 0 0 0 0 0 0 2.1907 9.8917 1.0354 C 0 0 0 0 0 0 3.3335 10.1483 0.2537 C 0 0 0 0 0 0 4.0169 9.0824 -0.3646 C 0 0 0 0 0 0 3.5686 7.7502 -0.2102 C 0 0 0 0 0 0 4.3166 6.6459 -0.8796 C 0 0 0 0 0 0 5.3197 6.8263 -1.5726 O 0 0 0 0 0 0 3.7858 5.4448 -0.6515 O 0 0 0 0 0 0 4.3968 4.3054 -1.2282 C 0 0 0 0 0 0 3.6283 3.0471 -0.8908 C 0 0 0 0 0 0 4.0451 2.3810 0.1834 N 0 0 0 0 0 0 3.2893 -0.1654 1.8000 H 0 0 0 0 0 0 3.3847 1.2762 0.5666 C 0 0 0 0 0 0 3.8254 0.5964 1.6586 O 0 0 0 0 0 0 2.2564 0.8257 -0.1583 C 0 0 0 0 0 0 1.3436 -0.2979 -0.0087 C 0 0 0 0 0 0 0.3977 -0.2965 -1.0102 C 0 0 0 0 0 0 0.5448 1.0119 -2.1480 S 0 0 0 0 0 0 1.9369 1.6402 -1.2869 C 0 0 0 0 0 0 2.5997 2.7603 -1.6861 N 0 0 0 0 0 0 -0.6862 -1.3149 -1.1561 C 0 0 0 0 0 0 -0.4009 -2.5795 -0.3287 C 0 0 0 0 0 0 0.1003 -2.2235 1.0832 C 0 0 0 0 0 0 1.3825 -1.3672 1.0534 C 0 0 0 0 0 0 1.5204 10.9137 1.6387 O 0 0 0 0 0 0 2.0451 6.5009 0.7203 H 0 0 0 0 0 0 0.8579 8.3744 1.7968 H 0 0 0 0 0 0 3.6967 11.1565 0.1199 H 0 0 0 0 0 0 4.8931 9.2927 -0.9621 H 0 0 0 0 0 0 5.4226 4.2119 -0.8678 H 0 0 0 0 0 0 4.4433 4.4155 -2.3128 H 0 0 0 0 0 0 -1.6284 -0.8731 -0.8296 H 0 0 0 0 0 0 -0.8187 -1.5788 -2.2061 H 0 0 0 0 0 0 -1.2916 -3.2066 -0.2794 H 0 0 0 0 0 0 0.3658 -3.1704 -0.8317 H 0 0 0 0 0 0 -0.6860 -1.6643 1.5927 H 0 0 0 0 0 0 0.2635 -3.1251 1.6747 H 0 0 0 0 0 0 1.5327 -0.9304 2.0413 H 0 0 0 0 0 0 2.2353 -2.0230 0.8712 H 0 0 0 0 0 0 1.8999 11.7630 1.4767 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03312289 > -49.374 > 0.000142694 > 1 > ZINC03312289-489 $$$$ ZINC03313289 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 6.0140 3.6352 2.9389 C 0 0 0 0 0 0 4.8299 4.5991 2.7549 C 0 0 0 0 0 0 5.1845 6.0115 3.2503 C 0 0 0 0 0 0 4.3944 4.6375 1.2824 C 0 0 0 0 0 0 5.1966 5.0357 0.4409 O 0 0 0 0 0 0 3.1262 4.2482 1.0468 N 0 0 0 0 0 0 2.4346 4.0468 -0.1161 C 0 0 0 0 0 0 3.0211 3.9693 -1.6943 S 0 0 0 0 0 0 0.9847 3.8335 0.1215 C 0 0 0 0 0 0 -0.0252 4.5718 -0.4545 C 0 0 0 0 0 0 -1.3696 4.2844 -0.1817 N 0 0 0 0 0 0 -1.7148 3.1959 0.6557 C 0 0 0 0 0 0 -2.8709 2.8729 0.9179 O 0 0 0 0 0 0 -0.6813 2.4868 1.2363 N 0 0 0 0 0 0 -0.9456 1.7230 1.8391 H 0 0 0 0 0 0 0.6704 2.7277 1.0530 C 0 0 0 0 0 0 1.4704 2.0415 1.6908 O 0 0 0 0 0 0 -2.4996 4.9714 -0.7844 C 0 0 0 0 0 0 -3.1904 4.2223 -1.9178 C 0 0 0 0 0 0 -4.5948 4.2769 -2.0380 C 0 0 0 0 0 0 -5.2448 3.5985 -3.0874 C 0 0 0 0 0 0 -4.4930 2.8651 -4.0252 C 0 0 0 0 0 0 -3.0906 2.8108 -3.9133 C 0 0 0 0 0 0 -2.4404 3.4885 -2.8640 C 0 0 0 0 0 0 0.2283 5.6393 -1.3137 N 0 0 0 0 0 0 6.8908 3.9719 2.3828 H 0 0 0 0 0 0 6.2990 3.5550 3.9881 H 0 0 0 0 0 0 5.7688 2.6322 2.5869 H 0 0 0 0 0 0 4.0025 4.2278 3.3614 H 0 0 0 0 0 0 4.3505 6.7020 3.1199 H 0 0 0 0 0 0 5.4439 6.0043 4.3091 H 0 0 0 0 0 0 6.0369 6.4205 2.7048 H 0 0 0 0 0 0 2.6094 4.0332 1.8839 H 0 0 0 0 0 0 -3.1995 5.1786 0.0283 H 0 0 0 0 0 0 -2.1701 5.9505 -1.1243 H 0 0 0 0 0 0 -5.1810 4.8336 -1.3211 H 0 0 0 0 0 0 -6.3211 3.6391 -3.1715 H 0 0 0 0 0 0 -4.9919 2.3437 -4.8293 H 0 0 0 0 0 0 -2.5129 2.2485 -4.6326 H 0 0 0 0 0 0 -1.3636 3.4394 -2.7917 H 0 0 0 0 0 0 1.1405 5.6656 -1.7632 H 0 0 0 0 0 0 -0.5068 5.9475 -1.9346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03313289 > 38.2509 > 0.000102643 > 1 > ZINC03313289-490 $$$$ ZINC03315546 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.2626 -4.0986 -0.5659 C 0 0 0 0 0 0 3.8982 -4.7749 -0.5529 C 0 0 0 0 0 0 3.7306 -6.0932 -0.6347 C 0 0 0 0 0 0 2.0625 -6.5784 -0.4996 S 0 0 0 0 0 0 1.5681 -4.8416 -0.2293 C 0 0 0 0 0 0 0.3401 -4.5331 0.0672 N 0 0 0 0 0 0 -0.1327 -3.1896 0.3440 C 0 0 0 0 0 0 -1.3068 -3.2764 1.3354 C 0 0 0 0 0 0 -1.8860 -1.8830 1.6354 C 0 0 0 0 0 0 -2.3244 -1.1701 0.3456 C 0 0 0 0 0 0 -1.1763 -1.1079 -0.6748 C 0 0 0 0 0 0 -0.6125 -2.5099 -0.9563 C 0 0 0 0 0 0 2.7203 -4.0390 -0.3967 N 0 0 0 0 0 0 2.7239 -2.7015 -0.3944 N 0 0 0 0 0 0 2.9439 -2.0780 -1.5023 C 0 0 0 0 0 0 2.9192 -0.6063 -1.6148 C 0 0 0 0 0 0 3.2160 -0.0430 -2.8796 C 0 0 0 0 0 0 3.2043 1.3538 -3.0755 C 0 0 0 0 0 0 2.8912 2.2009 -1.9998 C 0 0 0 0 0 0 2.5940 1.6564 -0.7435 C 0 0 0 0 0 0 2.6042 0.2673 -0.5351 C 0 0 0 0 0 0 2.2967 -0.1655 0.7284 O 0 0 0 0 0 0 2.2868 2.4731 0.3014 O 0 0 0 0 0 0 2.8630 3.5526 -2.1309 O 0 0 0 0 0 0 5.2655 -3.1542 -0.0215 H 0 0 0 0 0 0 6.0042 -4.7420 -0.0919 H 0 0 0 0 0 0 5.5823 -3.9123 -1.5911 H 0 0 0 0 0 0 4.5105 -6.8321 -0.7404 H 0 0 0 0 0 0 0.6238 -2.5858 0.8404 H 0 0 0 0 0 0 -2.0904 -3.9188 0.9304 H 0 0 0 0 0 0 -0.9767 -3.7439 2.2640 H 0 0 0 0 0 0 -1.1369 -1.2800 2.1503 H 0 0 0 0 0 0 -2.7321 -1.9720 2.3175 H 0 0 0 0 0 0 -2.6750 -0.1632 0.5756 H 0 0 0 0 0 0 -3.1724 -1.6989 -0.0921 H 0 0 0 0 0 0 -0.3832 -0.4619 -0.2965 H 0 0 0 0 0 0 -1.5274 -0.6546 -1.6023 H 0 0 0 0 0 0 0.1918 -2.4425 -1.6854 H 0 0 0 0 0 0 -1.3850 -3.1221 -1.4242 H 0 0 0 0 0 0 3.1467 -2.6516 -2.4087 H 0 0 0 0 0 0 3.4554 -0.6804 -3.7186 H 0 0 0 0 0 0 3.4317 1.7746 -4.0443 H 0 0 0 0 0 0 2.3211 -1.1167 0.7666 H 0 0 0 0 0 0 2.1227 1.8854 1.0318 H 0 0 0 0 0 0 2.6255 3.8945 -1.2755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03315546 > 13.0708 > 9.69334e-05 > 1 > ZINC03315546-491 $$$$ ZINC03316189 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.2402 1.5035 3.4263 C 0 0 0 0 0 0 -1.9741 2.3568 3.5621 C 0 0 0 0 0 0 -0.7109 1.5120 3.5336 C 0 0 0 0 0 0 -0.1706 1.0407 4.7478 C 0 0 0 0 0 0 0.9995 0.2475 4.7918 C 0 0 0 0 0 0 1.6310 -0.0493 3.5509 C 0 0 0 0 0 0 1.0909 0.4110 2.3343 C 0 0 0 0 0 0 -0.0879 1.1933 2.3077 C 0 0 0 0 0 0 -0.6696 1.6684 1.1501 O 0 0 0 0 0 0 -0.0725 1.3365 -0.0948 C 0 0 0 0 0 0 -0.9135 1.9596 -1.2101 C 0 0 0 0 0 0 2.7818 -0.7842 3.4926 O 0 0 0 0 0 0 1.4961 -0.2427 6.1075 C 0 0 0 0 0 0 0.6513 -0.4658 7.2081 C 0 0 0 0 0 0 1.2499 -0.9207 8.3966 C 0 0 0 0 0 0 2.5788 -1.1280 8.4659 N 0 0 0 0 0 0 3.2675 -0.8970 7.3775 C 0 0 0 0 0 0 2.8229 -0.4765 6.2113 N 0 0 0 0 0 0 4.5999 -1.1225 7.4576 N 0 0 0 0 0 0 0.4601 -1.1862 9.6051 C 0 0 0 0 0 0 0.9287 -1.2195 10.8598 N 0 0 0 0 0 0 -0.0585 -1.4801 11.8111 C 0 0 0 0 0 0 -1.3095 -1.6316 11.2684 C 0 0 0 0 0 0 -1.2846 -1.4549 9.5334 S 0 0 0 0 0 0 0.3187 -1.5617 13.2555 C 0 0 0 0 0 0 -4.1344 2.1263 3.4492 H 0 0 0 0 0 0 -3.2403 0.9558 2.4831 H 0 0 0 0 0 0 -3.3162 0.7770 4.2355 H 0 0 0 0 0 0 -2.0087 2.9247 4.4923 H 0 0 0 0 0 0 -1.9373 3.0985 2.7631 H 0 0 0 0 0 0 -0.6676 1.3054 5.6679 H 0 0 0 0 0 0 1.6116 0.1475 1.4269 H 0 0 0 0 0 0 -0.0361 0.2536 -0.2242 H 0 0 0 0 0 0 0.9467 1.7232 -0.1440 H 0 0 0 0 0 0 -0.9557 3.0439 -1.1064 H 0 0 0 0 0 0 -0.4937 1.7315 -2.1897 H 0 0 0 0 0 0 -1.9352 1.5802 -1.1853 H 0 0 0 0 0 0 3.1276 -0.8780 4.3820 H 0 0 0 0 0 0 -0.4134 -0.3070 7.1459 H 0 0 0 0 0 0 4.9693 -1.2148 8.3894 H 0 0 0 0 0 0 5.1754 -0.6858 6.7584 H 0 0 0 0 0 0 -2.2394 -1.8360 11.7778 H 0 0 0 0 0 0 0.7000 -0.6058 13.6149 H 0 0 0 0 0 0 -0.5323 -1.8349 13.8792 H 0 0 0 0 0 0 1.0978 -2.3075 13.4149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03316189 > -104.625 > 9.7717e-05 > 1 > ZINC03316189-492 $$$$ ZINC03316197 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.0773 0.6482 0.1064 C 0 0 0 0 0 0 -0.5964 1.2445 1.3481 C 0 0 0 0 0 0 0.0580 0.7762 2.6383 C 0 0 0 0 0 0 1.0323 1.5890 3.2541 C 0 0 0 0 0 0 1.6674 1.1955 4.4522 C 0 0 0 0 0 0 1.3117 -0.0445 5.0387 C 0 0 0 0 0 0 0.3331 -0.8557 4.4316 C 0 0 0 0 0 0 -0.2892 -0.4561 3.2343 C 0 0 0 0 0 0 -1.2185 -1.2747 2.6617 O 0 0 0 0 0 0 1.8856 -0.4818 6.1992 O 0 0 0 0 0 0 2.6428 2.1002 5.0543 C 0 0 0 0 0 0 3.9703 1.9789 5.3566 C 0 0 0 0 0 0 4.3600 3.2402 5.9138 C 0 0 0 0 0 0 3.3230 4.0823 5.9394 N 0 0 0 0 0 0 2.2924 3.3797 5.4213 N 0 0 0 0 0 0 1.3613 3.7692 5.3468 H 0 0 0 0 0 0 5.7520 3.5271 6.3837 C 0 0 0 0 0 0 6.7238 2.7872 6.2148 O 0 0 0 0 0 0 5.8290 4.7135 7.0184 O 0 0 0 0 0 0 7.0718 5.1482 7.5377 C 0 0 0 0 0 0 6.8863 6.5113 8.2098 C 0 0 0 0 0 0 4.8034 0.8003 5.1540 C 0 0 0 0 0 0 5.6896 0.5439 4.1363 C 0 0 0 0 0 0 6.4663 -1.0079 4.3028 S 0 0 0 0 0 0 5.5359 -1.2594 5.7672 C 0 0 0 0 0 0 4.7199 -0.2493 6.0744 N 0 0 0 0 0 0 0.0317 -0.4413 0.1108 H 0 0 0 0 0 0 1.1285 0.9345 0.0560 H 0 0 0 0 0 0 -0.4055 0.9984 -0.8063 H 0 0 0 0 0 0 -0.5530 2.3333 1.2978 H 0 0 0 0 0 0 -1.6578 0.9944 1.3626 H 0 0 0 0 0 0 1.3053 2.5303 2.8000 H 0 0 0 0 0 0 0.0637 -1.7978 4.8863 H 0 0 0 0 0 0 -1.5184 -0.9664 1.8215 H 0 0 0 0 0 0 2.8000 -0.2182 6.2941 H 0 0 0 0 0 0 7.4467 4.4206 8.2591 H 0 0 0 0 0 0 7.8046 5.2215 6.7328 H 0 0 0 0 0 0 6.5236 7.2525 7.4973 H 0 0 0 0 0 0 6.1658 6.4498 9.0258 H 0 0 0 0 0 0 7.8285 6.8735 8.6208 H 0 0 0 0 0 0 5.9429 1.1849 3.3059 H 0 0 0 0 0 0 5.5868 -2.1415 6.3895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 15 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 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 M END > ZINC03316197 > 27.4011 > 0.000115462 > 1 > ZINC03316197-493 $$$$ ZINC03316197 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.0692 0.9257 0.1130 C 0 0 0 0 0 0 -0.6976 1.3620 1.4421 C 0 0 0 0 0 0 0.0612 0.8213 2.6433 C 0 0 0 0 0 0 1.0123 1.6406 3.2851 C 0 0 0 0 0 0 1.7386 1.1882 4.4097 C 0 0 0 0 0 0 1.4935 -0.1229 4.9000 C 0 0 0 0 0 0 0.5418 -0.9415 4.2590 C 0 0 0 0 0 0 -0.1683 -0.4820 3.1344 C 0 0 0 0 0 0 -1.0700 -1.3093 2.5302 O 0 0 0 0 0 0 2.1295 -0.6419 5.9960 O 0 0 0 0 0 0 2.7070 2.1147 5.0165 C 0 0 0 0 0 0 4.0688 1.8996 5.3945 C 0 0 0 0 0 0 4.4869 3.0930 5.9091 C 0 0 0 0 0 0 3.4248 3.9593 5.8183 N 0 0 0 0 0 0 2.3397 3.3783 5.2575 N 0 0 0 0 0 0 3.4396 4.9226 6.1274 H 0 0 0 0 0 0 5.8015 3.4477 6.4470 C 0 0 0 0 0 0 6.7803 2.7018 6.4209 O 0 0 0 0 0 0 5.8128 4.6935 6.9617 O 0 0 0 0 0 0 7.0091 5.1927 7.5351 C 0 0 0 0 0 0 6.7655 6.6131 8.0523 C 0 0 0 0 0 0 4.8260 0.6638 5.2645 C 0 0 0 0 0 0 5.3974 0.1232 4.1389 C 0 0 0 0 0 0 6.1910 -1.3957 4.4596 S 0 0 0 0 0 0 5.6987 -1.2419 6.1353 C 0 0 0 0 0 0 4.9955 -0.1385 6.3969 N 0 0 0 0 0 0 -0.0511 -0.1603 0.0169 H 0 0 0 0 0 0 0.9583 1.2819 0.0320 H 0 0 0 0 0 0 -0.6273 1.3269 -0.7332 H 0 0 0 0 0 0 -0.7197 2.4514 1.4944 H 0 0 0 0 0 0 -1.7397 1.0455 1.4942 H 0 0 0 0 0 0 1.1917 2.6407 2.9180 H 0 0 0 0 0 0 0.3558 -1.9366 4.6355 H 0 0 0 0 0 0 -1.4568 -0.9246 1.7603 H 0 0 0 0 0 0 2.9681 -0.2473 6.2169 H 0 0 0 0 0 0 7.3271 4.5439 8.3528 H 0 0 0 0 0 0 7.8055 5.1947 6.7892 H 0 0 0 0 0 0 6.4634 7.2798 7.2443 H 0 0 0 0 0 0 5.9832 6.6260 8.8116 H 0 0 0 0 0 0 7.6714 7.0217 8.5005 H 0 0 0 0 0 0 5.3997 0.5285 3.1384 H 0 0 0 0 0 0 5.9168 -1.9594 6.9135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 15 2 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 M END > ZINC03316197 > 19.1282 > 5.04989e-05 > 1 > ZINC03316197-494 $$$$ ZINC03321616 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.8407 4.3495 -2.3492 C 0 0 0 0 0 0 -1.3063 4.4527 -2.3487 C 0 0 0 0 0 0 -0.8710 5.9215 -2.4600 C 0 0 0 0 0 0 -0.6707 3.7905 -1.1095 C 0 0 0 0 0 0 -0.8579 2.2596 -1.0544 C 0 0 0 0 0 0 -0.1519 1.5660 0.1361 C 0 0 1 0 0 0 -0.1124 0.0531 -0.0574 C 0 0 0 0 0 0 -1.1037 -0.6757 -0.0262 O 0 0 0 0 0 0 1.1550 -0.3248 -0.2251 N 0 0 0 0 0 0 1.9941 0.7053 -0.0710 C 0 0 0 0 0 0 3.2205 0.6552 -0.0837 O 0 0 0 0 0 0 1.2784 1.8136 0.1321 N 0 0 0 0 0 0 1.5856 -1.7165 -0.3616 C 0 0 0 0 0 0 1.7295 -2.1048 -1.8365 C 0 0 0 0 0 0 1.4314 -1.3006 -2.7190 O 0 0 0 0 0 0 2.1863 -3.3462 -2.0606 N 0 0 0 0 0 0 2.4379 -4.0271 -3.2820 C 0 0 0 0 0 0 2.2520 -3.4771 -4.5745 C 0 0 0 0 0 0 2.5359 -4.2486 -5.7190 C 0 0 0 0 0 0 3.0058 -5.5693 -5.5856 C 0 0 0 0 0 0 3.1925 -6.1195 -4.3032 C 0 0 0 0 0 0 2.9094 -5.3501 -3.1593 C 0 0 0 0 0 0 3.0904 -5.8823 -1.9257 F 0 0 0 0 0 0 -0.7721 1.9358 1.4986 C 0 0 0 0 0 0 -3.1775 3.3142 -2.3966 H 0 0 0 0 0 0 -3.2713 4.8006 -1.4547 H 0 0 0 0 0 0 -3.2671 4.8593 -3.2138 H 0 0 0 0 0 0 -0.9354 3.9384 -3.2372 H 0 0 0 0 0 0 0.2144 6.0097 -2.5184 H 0 0 0 0 0 0 -1.2819 6.3877 -3.3563 H 0 0 0 0 0 0 -1.2063 6.5030 -1.6005 H 0 0 0 0 0 0 -1.0743 4.2489 -0.2063 H 0 0 0 0 0 0 0.3965 4.0141 -1.1109 H 0 0 0 0 0 0 -0.5010 1.8285 -1.9923 H 0 0 0 0 0 0 -1.9206 2.0186 -1.0103 H 0 0 0 0 0 0 1.6961 2.7201 0.2623 H 0 0 0 0 0 0 2.5400 -1.8692 0.1453 H 0 0 0 0 0 0 0.8687 -2.3872 0.1150 H 0 0 0 0 0 0 2.3872 -3.9001 -1.2412 H 0 0 0 0 0 0 1.8945 -2.4694 -4.7195 H 0 0 0 0 0 0 2.3916 -3.8223 -6.7016 H 0 0 0 0 0 0 3.2228 -6.1587 -6.4649 H 0 0 0 0 0 0 3.5528 -7.1313 -4.1920 H 0 0 0 0 0 0 -0.3576 1.3332 2.3082 H 0 0 0 0 0 0 -0.6003 2.9820 1.7501 H 0 0 0 0 0 0 -1.8504 1.7700 1.4929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC03321616 > 6_S_12_7_5_24 > -39.4555 > 0.000104619 > 1 > 6_S_12_7_5_24 > 6_S_12_7_5_24 > ZINC03321616-495 $$$$ ZINC03321618 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 0.4819 -0.7397 5.0025 C 0 0 0 0 0 0 0.9646 -1.1668 3.6061 C 0 0 0 0 0 0 1.0420 -2.6980 3.5145 C 0 0 0 0 0 0 0.0796 -0.5996 2.4778 C 0 0 0 0 0 0 0.1413 0.9368 2.3480 C 0 0 0 0 0 0 -0.6538 1.5150 1.1517 C 0 0 2 0 0 0 -0.8636 3.0182 1.3089 C 0 0 0 0 0 0 0.0370 3.8544 1.2410 O 0 0 0 0 0 0 -2.1630 3.2530 1.4919 N 0 0 0 0 0 0 -2.8808 2.1301 1.3785 C 0 0 0 0 0 0 -4.1044 2.0400 1.4147 O 0 0 0 0 0 0 -2.0462 1.1062 1.1869 N 0 0 0 0 0 0 -2.7481 4.5892 1.6054 C 0 0 0 0 0 0 -2.9119 4.9938 3.0739 C 0 0 0 0 0 0 -2.5013 4.2544 3.9679 O 0 0 0 0 0 0 -3.5134 6.1753 3.2794 N 0 0 0 0 0 0 -3.8244 6.8507 4.4901 C 0 0 0 0 0 0 -3.5526 6.3582 5.7906 C 0 0 0 0 0 0 -3.9080 7.1176 6.9232 C 0 0 0 0 0 0 -4.5353 8.3690 6.7698 C 0 0 0 0 0 0 -4.8079 8.8617 5.4795 C 0 0 0 0 0 0 -4.4534 8.1042 4.3476 C 0 0 0 0 0 0 -4.7176 8.5809 3.1063 F 0 0 0 0 0 0 -0.0156 1.1835 -0.2125 C 0 0 0 0 0 0 1.0977 -1.1863 5.7839 H 0 0 0 0 0 0 0.5357 0.3403 5.1382 H 0 0 0 0 0 0 -0.5494 -1.0468 5.1797 H 0 0 0 0 0 0 1.9775 -0.7838 3.4699 H 0 0 0 0 0 0 1.4351 -3.0181 2.5490 H 0 0 0 0 0 0 1.6993 -3.1064 4.2831 H 0 0 0 0 0 0 0.0600 -3.1550 3.6418 H 0 0 0 0 0 0 -0.9510 -0.9214 2.6316 H 0 0 0 0 0 0 0.3970 -1.0429 1.5338 H 0 0 0 0 0 0 1.1830 1.2517 2.2658 H 0 0 0 0 0 0 -0.2261 1.3884 3.2712 H 0 0 0 0 0 0 -2.3588 0.1543 1.0898 H 0 0 0 0 0 0 -2.1205 5.3258 1.1011 H 0 0 0 0 0 0 -3.7216 4.6195 1.1129 H 0 0 0 0 0 0 -3.7948 6.6801 2.4522 H 0 0 0 0 0 0 -3.0745 5.4041 5.9508 H 0 0 0 0 0 0 -3.6973 6.7355 7.9120 H 0 0 0 0 0 0 -4.8068 8.9492 7.6400 H 0 0 0 0 0 0 -5.2889 9.8201 5.3531 H 0 0 0 0 0 0 -0.0754 0.1198 -0.4407 H 0 0 0 0 0 0 1.0379 1.4666 -0.2282 H 0 0 0 0 0 0 -0.5047 1.7191 -1.0277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC03321618 > 6_R_12_7_5_24 > -39.5124 > 6.50076e-05 > 1 > 6_R_12_7_5_24 > 6_R_12_7_5_24 > ZINC03321618-496 $$$$ ZINC03325639 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.7239 1.7558 2.9072 C 0 0 0 0 0 0 -2.1141 1.4220 1.6813 C 0 0 0 0 0 0 -0.9311 2.0766 1.2898 C 0 0 0 0 0 0 -0.3551 3.0672 2.1081 C 0 0 0 0 0 0 -0.9659 3.4003 3.3339 C 0 0 0 0 0 0 -2.1516 2.7463 3.7355 C 0 0 0 0 0 0 -2.8045 3.1015 5.0576 C 0 0 0 0 0 0 -2.2802 2.2339 6.2105 C 0 0 0 0 0 0 -2.9186 2.5934 7.4694 N 0 0 0 0 0 0 -2.6530 1.9990 8.6372 C 0 0 0 0 0 0 -1.8222 1.1019 8.7530 O 0 0 0 0 0 0 -3.4088 2.5709 9.7892 C 0 0 0 0 0 0 -4.7193 2.9761 9.6839 C 0 0 0 0 0 0 -5.3447 3.5724 11.1940 S 0 0 0 0 0 0 -3.8234 3.2613 11.9793 C 0 0 0 0 0 0 -2.8977 2.7198 11.1213 C 0 0 0 0 0 0 -1.5200 2.3302 11.5948 C 0 0 0 0 0 0 -1.1752 2.9186 12.9796 C 0 0 0 0 0 0 -2.3551 2.8257 13.9669 C 0 0 0 0 0 0 -3.6003 3.5511 13.4270 C 0 0 0 0 0 0 -0.1788 1.6585 -0.2805 S 0 0 0 0 0 0 0.1550 0.2292 -0.3002 O 0 0 0 0 0 0 0.8194 2.6832 -0.6131 O 0 0 0 0 0 0 -1.4557 1.8753 -1.3805 N 0 0 0 0 0 0 -3.6284 1.2459 3.2076 H 0 0 0 0 0 0 -2.5389 0.6657 1.0368 H 0 0 0 0 0 0 0.5524 3.5621 1.7928 H 0 0 0 0 0 0 -0.5178 4.1566 3.9629 H 0 0 0 0 0 0 -2.6248 4.1569 5.2680 H 0 0 0 0 0 0 -3.8850 2.9863 4.9600 H 0 0 0 0 0 0 -2.4639 1.1780 6.0022 H 0 0 0 0 0 0 -1.1993 2.3515 6.3093 H 0 0 0 0 0 0 -3.5615 3.3677 7.4933 H 0 0 0 0 0 0 -5.3681 2.9342 8.8227 H 0 0 0 0 0 0 -0.7617 2.6357 10.8731 H 0 0 0 0 0 0 -1.4598 1.2424 11.6466 H 0 0 0 0 0 0 -0.9123 3.9702 12.8588 H 0 0 0 0 0 0 -0.2907 2.4266 13.3850 H 0 0 0 0 0 0 -2.0795 3.2239 14.9438 H 0 0 0 0 0 0 -2.5954 1.7725 14.1192 H 0 0 0 0 0 0 -3.4771 4.6271 13.5533 H 0 0 0 0 0 0 -4.4789 3.2702 14.0086 H 0 0 0 0 0 0 -1.1969 1.4213 -2.2536 H 0 0 0 0 0 0 -1.5921 2.8732 -1.5231 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03325639 > -21.7995 > 7.28173e-05 > 1 > ZINC03325639-497 $$$$ ZINC03334474 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -4.3981 3.9396 -4.1042 C 0 0 0 0 0 0 -4.1258 3.9606 -2.5957 C 0 0 0 0 0 0 -2.7532 3.3749 -2.2382 C 0 0 0 0 0 0 -2.4830 3.4011 -0.7237 C 0 0 0 0 0 0 -1.1700 2.8932 -0.3823 N 0 0 0 0 0 0 -0.0247 3.6893 -0.3152 C 0 0 0 0 0 0 1.1885 3.1646 0.0306 C 0 0 0 0 0 0 1.3243 1.7343 0.3425 C 0 0 0 0 0 0 2.3534 1.1646 0.7045 O 0 0 0 0 0 0 0.1557 0.9975 0.2246 N 0 0 0 0 0 0 0.2150 0.0096 0.4080 H 0 0 0 0 0 0 -1.0816 1.5010 -0.1340 C 0 0 0 0 0 0 -2.0366 0.7314 -0.2152 O 0 0 0 0 0 0 2.3429 3.9617 0.1080 N 0 0 0 0 0 0 2.4508 4.8376 1.2909 C 0 0 0 0 0 0 3.2086 4.1566 2.4432 C 0 0 0 0 0 0 3.2124 3.9239 -0.9379 C 0 0 0 0 0 0 2.9331 3.3298 -1.9818 O 0 0 0 0 0 0 4.4769 4.6261 -0.7403 C 0 0 0 0 0 0 5.3189 4.8333 -1.7720 C 0 0 0 0 0 0 6.5886 5.4913 -1.7667 C 0 0 0 0 0 0 7.4261 5.6647 -2.8383 C 0 0 0 0 0 0 8.6231 6.3631 -2.5009 C 0 0 0 0 0 0 8.6802 6.7112 -1.1763 C 0 0 0 0 0 0 7.2617 6.1861 -0.3113 S 0 0 0 0 0 0 -0.1491 5.0345 -0.6494 N 0 0 0 0 0 0 -4.3757 2.9216 -4.4948 H 0 0 0 0 0 0 -5.3797 4.3580 -4.3286 H 0 0 0 0 0 0 -3.6561 4.5237 -4.6494 H 0 0 0 0 0 0 -4.9069 3.3982 -2.0819 H 0 0 0 0 0 0 -4.1950 4.9865 -2.2317 H 0 0 0 0 0 0 -1.9723 3.9273 -2.7623 H 0 0 0 0 0 0 -2.6946 2.3465 -2.5987 H 0 0 0 0 0 0 -3.2264 2.8272 -0.1664 H 0 0 0 0 0 0 -2.5437 4.4097 -0.3158 H 0 0 0 0 0 0 2.9037 5.7975 1.0394 H 0 0 0 0 0 0 1.4517 5.0950 1.6466 H 0 0 0 0 0 0 2.6981 3.2500 2.7704 H 0 0 0 0 0 0 4.2225 3.8743 2.1592 H 0 0 0 0 0 0 3.2809 4.8200 3.3054 H 0 0 0 0 0 0 4.7707 4.9810 0.2329 H 0 0 0 0 0 0 5.0210 4.4642 -2.7446 H 0 0 0 0 0 0 7.2252 5.3176 -3.8416 H 0 0 0 0 0 0 9.3883 6.5803 -3.2325 H 0 0 0 0 0 0 9.4648 7.2393 -0.6539 H 0 0 0 0 0 0 0.6906 5.5377 -0.8987 H 0 0 0 0 0 0 -0.9631 5.3190 -1.1742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 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 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03334474 > -0.0633193 > 6.71605e-05 > 1 > ZINC03334474-498 $$$$ ZINC03337368 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 3.1293 2.8459 -0.0037 C 0 0 0 0 0 0 3.0946 1.5116 0.7606 C 0 0 0 0 0 0 3.2724 1.7560 2.2666 C 0 0 0 0 0 0 1.8045 0.7133 0.4902 C 0 0 0 0 0 0 1.6908 0.1783 -0.9513 C 0 0 0 0 0 0 0.4488 -0.5893 -1.1417 N 0 0 0 0 0 0 0.5303 -1.9827 -0.9748 C 0 0 0 0 0 0 0.0251 -2.6146 0.1290 C 0 0 0 0 0 0 0.1182 -4.0026 0.2756 N 0 0 0 0 0 0 0.7402 -4.7813 -0.7317 C 0 0 0 0 0 0 0.8594 -6.0033 -0.6736 O 0 0 0 0 0 0 1.2162 -4.1182 -1.8480 N 0 0 0 0 0 0 1.6440 -4.6800 -2.5656 H 0 0 0 0 0 0 1.1537 -2.7507 -2.0601 C 0 0 0 0 0 0 1.6201 -2.2842 -3.0992 O 0 0 0 0 0 0 -0.2796 -4.7363 1.4619 C 0 0 0 0 0 0 0.8726 -5.1836 2.3513 C 0 0 0 0 0 0 0.9761 -6.5309 2.7557 C 0 0 0 0 0 0 2.0406 -6.9424 3.5812 C 0 0 0 0 0 0 3.0042 -6.0083 4.0080 C 0 0 0 0 0 0 2.9036 -4.6617 3.6083 C 0 0 0 0 0 0 1.8399 -4.2501 2.7821 C 0 0 0 0 0 0 -0.5776 -1.8778 1.1455 N 0 0 0 0 0 0 -0.7229 -0.0449 -1.5510 C 0 0 0 0 0 0 -1.7396 -0.7273 -1.6811 O 0 0 0 0 0 0 -0.7940 1.4600 -1.8563 C 0 0 0 0 0 0 -2.4660 2.0838 -1.7666 Cl 0 0 0 0 0 0 4.0341 3.4072 0.2326 H 0 0 0 0 0 0 3.1243 2.6984 -1.0831 H 0 0 0 0 0 0 2.2767 3.4756 0.2530 H 0 0 0 0 0 0 3.9437 0.9110 0.4296 H 0 0 0 0 0 0 3.3047 0.8165 2.8195 H 0 0 0 0 0 0 4.2034 2.2849 2.4738 H 0 0 0 0 0 0 2.4551 2.3524 2.6738 H 0 0 0 0 0 0 0.9385 1.3246 0.7458 H 0 0 0 0 0 0 1.7724 -0.1392 1.1712 H 0 0 0 0 0 0 2.5531 -0.4597 -1.1527 H 0 0 0 0 0 0 1.7697 0.9778 -1.6870 H 0 0 0 0 0 0 -0.9726 -4.1221 2.0315 H 0 0 0 0 0 0 -0.8662 -5.5882 1.1109 H 0 0 0 0 0 0 0.2460 -7.2557 2.4253 H 0 0 0 0 0 0 2.1193 -7.9766 3.8836 H 0 0 0 0 0 0 3.8211 -6.3254 4.6399 H 0 0 0 0 0 0 3.6427 -3.9448 3.9348 H 0 0 0 0 0 0 1.7669 -3.2153 2.4796 H 0 0 0 0 0 0 -1.0032 -1.0019 0.8726 H 0 0 0 0 0 0 -1.1191 -2.3681 1.8407 H 0 0 0 0 0 0 -0.2059 2.0486 -1.1552 H 0 0 0 0 0 0 -0.4233 1.6457 -2.8638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 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 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 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 26 49 1 0 0 0 M END > ZINC03337368 > 4.04731 > 0.000117044 > 1 > ZINC03337368-499 $$$$ ZINC03337441 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 2.7775 1.9634 0.9851 C 0 0 0 0 0 0 2.6055 0.8832 -0.0932 C 0 0 0 0 0 0 3.7553 -0.1325 0.0012 C 0 0 0 0 0 0 1.2129 0.2195 0.0314 C 0 0 0 0 0 0 0.7840 -0.5137 -1.1786 N 0 0 0 0 0 0 0.9334 -1.9151 -1.1921 C 0 0 0 0 0 0 0.2210 -2.7231 -0.3474 C 0 0 0 0 0 0 0.3966 -4.1110 -0.3457 N 0 0 0 0 0 0 1.3308 -4.7081 -1.2273 C 0 0 0 0 0 0 1.5365 -5.9186 -1.2858 O 0 0 0 0 0 0 2.0303 -3.8719 -2.0765 N 0 0 0 0 0 0 2.6866 -4.3025 -2.7066 H 0 0 0 0 0 0 1.9058 -2.4939 -2.1349 C 0 0 0 0 0 0 2.6116 -1.8699 -2.9274 O 0 0 0 0 0 0 -0.2299 -5.0229 0.5931 C 0 0 0 0 0 0 0.6864 -5.5381 1.6952 C 0 0 0 0 0 0 0.7584 -6.9198 1.9695 C 0 0 0 0 0 0 1.6026 -7.3957 2.9916 C 0 0 0 0 0 0 2.3759 -6.4921 3.7458 C 0 0 0 0 0 0 2.3052 -5.1116 3.4772 C 0 0 0 0 0 0 1.4618 -4.6354 2.4547 C 0 0 0 0 0 0 -0.7211 -2.1757 0.5212 N 0 0 0 0 0 0 0.1087 0.0697 -2.2033 C 0 0 0 0 0 0 -0.3744 -0.5824 -3.1291 O 0 0 0 0 0 0 -0.1143 1.5852 -2.2231 C 0 0 0 0 0 0 -1.5472 2.0213 -1.2503 Cl 0 0 0 0 0 0 2.7169 1.5390 1.9881 H 0 0 0 0 0 0 3.7434 2.4619 0.8950 H 0 0 0 0 0 0 2.0087 2.7327 0.9032 H 0 0 0 0 0 0 2.6896 1.3781 -1.0608 H 0 0 0 0 0 0 3.7524 -0.8300 -0.8324 H 0 0 0 0 0 0 4.7235 0.3689 -0.0189 H 0 0 0 0 0 0 3.7053 -0.7129 0.9231 H 0 0 0 0 0 0 0.4633 0.9642 0.2981 H 0 0 0 0 0 0 1.2347 -0.4497 0.8925 H 0 0 0 0 0 0 -1.0943 -4.5306 1.0311 H 0 0 0 0 0 0 -0.6330 -5.8435 -0.0047 H 0 0 0 0 0 0 0.1753 -7.6207 1.3898 H 0 0 0 0 0 0 1.6595 -8.4554 3.1940 H 0 0 0 0 0 0 3.0245 -6.8584 4.5283 H 0 0 0 0 0 0 2.8987 -4.4180 4.0549 H 0 0 0 0 0 0 1.4108 -3.5750 2.2543 H 0 0 0 0 0 0 -1.0396 -1.2282 0.3685 H 0 0 0 0 0 0 -1.3837 -2.7646 1.0028 H 0 0 0 0 0 0 0.7423 2.1451 -1.8559 H 0 0 0 0 0 0 -0.3011 1.9086 -3.2472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 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 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03337441 > 0.843655 > 6.57288e-05 > 1 > ZINC03337441-500 $$$$ ZINC03340016 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.9564 -0.8360 1.9566 C 0 0 0 0 0 0 -2.9542 -1.1874 1.0353 C 0 0 0 0 0 0 -1.8431 -0.3435 0.8423 C 0 0 0 0 0 0 -1.7079 0.8672 1.5667 C 0 0 0 0 0 0 -2.7300 1.2043 2.4881 C 0 0 0 0 0 0 -3.8428 0.3631 2.6817 C 0 0 0 0 0 0 -0.6317 1.6819 1.3733 N 0 0 0 0 0 0 -0.1377 2.6064 2.4039 C 0 0 0 0 0 0 -0.4279 4.0859 2.0842 C 0 0 0 0 0 0 -1.8072 4.2701 1.8623 O 0 0 0 0 0 0 0.0555 1.7719 0.0764 C 0 0 0 0 0 0 -0.8082 2.3206 -1.0691 C 0 0 0 0 0 0 -1.6508 3.1848 -0.8247 O 0 0 0 0 0 0 -0.5430 1.8237 -2.2872 N 0 0 0 0 0 0 -1.1564 2.0591 -3.4798 C 0 0 0 0 0 0 -0.6990 1.6187 -4.7168 C 0 0 0 0 0 0 -1.5978 1.9761 -5.7744 C 0 0 0 0 0 0 -2.6672 2.6780 -5.3588 C 0 0 0 0 0 0 -2.6812 2.9409 -3.6518 S 0 0 0 0 0 0 -3.6330 3.0504 -6.4076 C 0 0 0 0 0 0 -3.0800 2.2885 -7.6381 C 0 0 0 0 0 0 -1.6739 1.7474 -7.2482 C 0 0 0 0 0 0 0.5602 0.8280 -4.8966 C 0 0 0 0 0 0 1.0567 0.1373 -4.0111 O 0 0 0 0 0 0 1.1767 0.9848 -6.0610 N 0 0 0 0 0 0 -4.8116 -1.4801 2.1027 H 0 0 0 0 0 0 -3.0361 -2.1057 0.4729 H 0 0 0 0 0 0 -1.0953 -0.6555 0.1315 H 0 0 0 0 0 0 -2.6940 2.1280 3.0454 H 0 0 0 0 0 0 -4.6133 0.6473 3.3831 H 0 0 0 0 0 0 -0.5335 2.3533 3.3879 H 0 0 0 0 0 0 0.9399 2.4703 2.5052 H 0 0 0 0 0 0 -0.1107 4.7196 2.9129 H 0 0 0 0 0 0 0.1201 4.4187 1.2022 H 0 0 0 0 0 0 -2.0091 3.7980 1.0543 H 0 0 0 0 0 0 0.4679 0.7996 -0.1925 H 0 0 0 0 0 0 0.9258 2.4247 0.1511 H 0 0 0 0 0 0 0.2145 1.1541 -2.3336 H 0 0 0 0 0 0 -4.6472 2.7426 -6.1504 H 0 0 0 0 0 0 -3.6250 4.1294 -6.5654 H 0 0 0 0 0 0 -3.7353 1.4407 -7.8426 H 0 0 0 0 0 0 -3.0623 2.9027 -8.5389 H 0 0 0 0 0 0 -1.5664 0.6929 -7.5056 H 0 0 0 0 0 0 -0.8965 2.3068 -7.7688 H 0 0 0 0 0 0 0.7873 1.6106 -6.7451 H 0 0 0 0 0 0 2.0463 0.4995 -6.2093 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03340016 > 8.59683 > 0.000105514 > 1 > ZINC03340016-501 $$$$ ZINC03342737 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -10.1206 -5.7021 -2.6184 C 0 0 0 0 0 0 -9.0201 -4.8095 -2.0821 C 0 0 0 0 0 0 -9.3204 -3.5121 -1.6214 C 0 0 0 0 0 0 -8.2974 -2.6840 -1.1202 C 0 0 0 0 0 0 -6.9627 -3.1444 -1.0707 C 0 0 0 0 0 0 -6.6643 -4.4475 -1.5345 C 0 0 0 0 0 0 -7.6897 -5.2731 -2.0353 C 0 0 0 0 0 0 -5.0434 -5.0508 -1.4976 Cl 0 0 0 0 0 0 -5.9661 -2.3699 -0.5976 N 0 0 0 0 0 0 -5.9794 -1.0056 -0.0957 C 0 0 1 0 0 0 -6.5972 -0.4030 -0.7634 H 0 0 0 0 0 0 -6.5561 -0.9555 1.3305 C 0 0 0 0 0 0 -4.5629 -0.4131 -0.1172 C 0 0 0 0 0 0 -3.5975 -1.1697 -0.2215 O 0 0 0 0 0 0 -4.4853 0.9209 -0.0115 N 0 0 0 0 0 0 -3.3532 1.7773 0.0237 C 0 0 0 0 0 0 -2.0380 1.3722 -0.3099 C 0 0 0 0 0 0 -0.9640 2.2885 -0.2560 C 0 0 0 0 0 0 -1.2265 3.6209 0.1331 C 0 0 0 0 0 0 -2.5331 4.0331 0.4557 C 0 0 0 0 0 0 -3.6088 3.1144 0.4003 C 0 0 0 0 0 0 -4.9175 3.4431 0.6954 O 0 0 0 0 0 0 -5.2016 4.7745 1.1013 C 0 0 0 0 0 0 0.4082 1.8649 -0.6033 N 0 3 0 0 0 0 0.5875 0.7096 -0.9724 O 0 0 0 0 0 0 1.3077 2.6946 -0.5094 O 0 5 0 0 0 0 -10.5617 -6.2842 -1.8088 H 0 0 0 0 0 0 -10.9090 -5.1113 -3.0859 H 0 0 0 0 0 0 -9.7324 -6.3941 -3.3666 H 0 0 0 0 0 0 -10.3362 -3.1446 -1.6494 H 0 0 0 0 0 0 -8.5528 -1.6941 -0.7758 H 0 0 0 0 0 0 -7.4444 -6.2657 -2.3829 H 0 0 0 0 0 0 -5.0177 -2.7351 -0.6755 H 0 0 0 0 0 0 -5.9465 -1.5405 2.0210 H 0 0 0 0 0 0 -6.5968 0.0650 1.7125 H 0 0 0 0 0 0 -7.5685 -1.3560 1.3707 H 0 0 0 0 0 0 -5.3626 1.3993 0.1269 H 0 0 0 0 0 0 -1.8288 0.3588 -0.6169 H 0 0 0 0 0 0 -0.4188 4.3374 0.1807 H 0 0 0 0 0 0 -2.6811 5.0631 0.7415 H 0 0 0 0 0 0 -6.2681 4.8686 1.3061 H 0 0 0 0 0 0 -4.6671 5.0359 2.0157 H 0 0 0 0 0 0 -4.9529 5.4923 0.3183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03342737 > 10_S_9_13_12_11 > -2.81601 > 4.87145e-05 > 1 > 10_S_9_13_12_11 > 10_S_9_13_12_11 > ZINC03342737-502 $$$$ ZINC03343277 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -5.5841 -3.1694 -0.0436 C 0 0 0 0 0 0 -6.6376 -4.1113 -0.0892 C 0 0 0 0 0 0 -7.9483 -3.6368 0.0634 C 0 0 0 0 0 0 -8.2124 -2.2976 0.2522 C 0 0 0 0 0 0 -7.1838 -1.3438 0.3009 C 0 0 0 0 0 0 -5.8451 -1.7833 0.1506 C 0 0 0 0 0 0 -4.7704 -0.7759 0.2046 C 0 0 0 0 0 0 -3.4466 -1.0082 0.0974 C 0 0 0 0 0 0 -2.4981 0.0904 0.1685 C 0 0 0 0 0 0 -2.8043 1.2716 0.3247 O 0 0 0 0 0 0 -1.2386 -0.3641 0.0628 N 0 0 0 0 0 0 -0.0593 0.3170 0.0450 C 0 0 0 0 0 0 1.2013 -0.2629 0.1340 C 0 0 0 0 0 0 2.2450 0.7133 0.0252 C 0 0 0 0 0 0 1.7930 1.9729 -0.1095 C 0 0 0 0 0 0 0.0689 2.0726 -0.1382 S 0 0 0 0 0 0 2.8295 3.0114 -0.2468 C 0 0 0 0 0 0 4.1212 2.1630 -0.3567 C 0 0 0 0 0 0 3.7380 0.6967 -0.0029 C 0 0 0 0 0 0 1.4226 -1.7370 0.2806 C 0 0 0 0 0 0 0.6138 -2.5820 -0.0927 O 0 0 0 0 0 0 2.5233 -2.0919 0.9310 N 0 0 0 0 0 0 -9.5515 -2.1106 0.3703 O 0 0 0 0 0 0 -10.1290 -3.3851 0.2482 C 0 0 0 0 0 0 -9.1118 -4.3348 0.0567 O 0 0 0 0 0 0 -4.5760 -3.5338 -0.1618 H 0 0 0 0 0 0 -6.4439 -5.1632 -0.2368 H 0 0 0 0 0 0 -7.4199 -0.3006 0.4502 H 0 0 0 0 0 0 -5.1002 0.2458 0.3440 H 0 0 0 0 0 0 -3.0803 -2.0127 -0.0425 H 0 0 0 0 0 0 -1.1370 -1.3675 -0.0154 H 0 0 0 0 0 0 2.6648 3.6324 -1.1281 H 0 0 0 0 0 0 2.8433 3.6530 0.6349 H 0 0 0 0 0 0 4.4674 2.1929 -1.3907 H 0 0 0 0 0 0 4.9314 2.5496 0.2623 H 0 0 0 0 0 0 4.1420 0.4257 0.9726 H 0 0 0 0 0 0 4.1263 -0.0067 -0.7407 H 0 0 0 0 0 0 3.1355 -1.3797 1.2905 H 0 0 0 0 0 0 2.6906 -3.0727 1.0848 H 0 0 0 0 0 0 -10.6856 -3.6227 1.1555 H 0 0 0 0 0 0 -10.8076 -3.3985 -0.6056 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03343277 > 15.2276 > 8.64299e-05 > 1 > ZINC03343277-503 $$$$ ZINC03345179 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.3076 7.1679 6.4838 C 0 0 0 0 0 0 -1.6335 6.4869 5.2833 C 0 0 1 0 0 0 -2.0581 6.8810 4.3581 H 0 0 0 0 0 0 -0.1004 6.7099 5.2704 C 0 0 0 0 0 0 0.4161 5.3017 5.2756 C 0 0 0 0 0 0 1.7566 4.8794 5.2462 C 0 0 0 0 0 0 2.0157 3.4911 5.2372 C 0 0 0 0 0 0 0.9475 2.5625 5.2538 C 0 0 0 0 0 0 -0.3925 3.0093 5.2820 C 0 0 0 0 0 0 -0.6357 4.3954 5.2980 C 0 0 0 0 0 0 -1.8202 5.0310 5.3021 N 0 0 0 0 0 0 -3.1305 4.4169 5.0580 C 0 0 0 0 0 0 -3.4336 4.0199 3.6075 C 0 0 0 0 0 0 -4.4687 3.4082 3.3547 O 0 0 0 0 0 0 -2.5276 4.4054 2.6960 N 0 0 0 0 0 0 -2.4832 4.1819 1.3558 C 0 0 0 0 0 0 -1.7368 4.9078 0.4351 C 0 0 0 0 0 0 -1.8540 4.3651 -0.8864 C 0 0 0 0 0 0 -2.6733 3.3010 -0.9625 C 0 0 0 0 0 0 -3.3497 2.8589 0.5641 S 0 0 0 0 0 0 -2.8094 2.6952 -2.2988 C 0 0 0 0 0 0 -1.7492 3.4765 -3.1148 C 0 0 0 0 0 0 -1.2729 4.6641 -2.2290 C 0 0 0 0 0 0 -0.8901 6.0891 0.7966 C 0 0 0 0 0 0 -0.3884 6.2584 1.9034 O 0 0 0 0 0 0 -0.7768 7.0178 -0.1445 N 0 0 0 0 0 0 -1.9375 6.7618 7.4259 H 0 0 0 0 0 0 -2.1114 8.2402 6.4831 H 0 0 0 0 0 0 -3.3891 7.0375 6.4678 H 0 0 0 0 0 0 0.2284 7.2352 4.3733 H 0 0 0 0 0 0 0.2590 7.2466 6.1487 H 0 0 0 0 0 0 2.5641 5.5960 5.2246 H 0 0 0 0 0 0 3.0357 3.1357 5.2124 H 0 0 0 0 0 0 1.1561 1.5029 5.2411 H 0 0 0 0 0 0 -1.2062 2.2996 5.2872 H 0 0 0 0 0 0 -3.9229 5.0910 5.3810 H 0 0 0 0 0 0 -3.2303 3.5284 5.6821 H 0 0 0 0 0 0 -1.7672 4.9494 3.0889 H 0 0 0 0 0 0 -2.6101 1.6231 -2.2784 H 0 0 0 0 0 0 -3.8154 2.8562 -2.6877 H 0 0 0 0 0 0 -0.9000 2.8169 -3.2988 H 0 0 0 0 0 0 -2.1210 3.7972 -4.0884 H 0 0 0 0 0 0 -0.1844 4.7291 -2.1989 H 0 0 0 0 0 0 -1.6600 5.6054 -2.6192 H 0 0 0 0 0 0 -0.2467 7.8470 0.0654 H 0 0 0 0 0 0 -1.2574 6.8918 -1.0186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03345179 > 2_S_11_4_1_3 > 8.45415 > 0.000140337 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC03345179-504 $$$$ ZINC03345624 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.8665 -2.0515 -0.4536 C 0 0 0 0 0 0 2.2095 -0.7502 -0.7807 C 0 0 0 0 0 0 2.5700 0.5276 -0.4185 C 0 0 0 0 0 0 1.5897 1.4116 -1.0060 C 0 0 0 0 0 0 1.3898 2.8148 -1.0411 C 0 0 0 0 0 0 0.2937 3.3858 -1.7206 C 0 0 0 0 0 0 -0.6328 2.5649 -2.3903 C 0 0 0 0 0 0 -0.4582 1.1692 -2.3853 C 0 0 0 0 0 0 0.6388 0.6109 -1.7054 C 0 0 0 0 0 0 1.0552 -0.6925 -1.5446 N 0 0 0 0 0 0 0.5984 -1.5059 -1.9269 H 0 0 0 0 0 0 3.6946 0.9851 0.4010 C 0 0 0 0 0 0 3.7326 2.0402 1.2824 C 0 0 0 0 0 0 5.2863 2.2269 2.0500 S 0 0 0 0 0 0 5.8455 0.8299 1.1383 C 0 0 0 0 0 0 4.9166 0.3008 0.3428 N 0 0 0 0 0 0 7.1231 0.2376 1.1632 N 0 0 0 0 0 0 8.1931 0.5905 1.8894 C 0 0 0 0 0 0 8.2166 1.5277 2.6833 O 0 0 0 0 0 0 9.4602 -0.2488 1.6983 C 0 0 0 0 0 0 9.2998 -1.6393 0.5259 S 0 0 0 0 0 0 10.9813 -2.3125 0.6183 C 0 0 0 0 0 0 11.1474 -3.5277 -0.3001 C 0 0 0 0 0 0 12.4676 -4.0175 -0.1941 O 0 0 0 0 0 0 3.7867 -2.1704 -1.0262 H 0 0 0 0 0 0 3.1276 -2.0954 0.6043 H 0 0 0 0 0 0 2.2174 -2.8990 -0.6731 H 0 0 0 0 0 0 2.0979 3.4625 -0.5487 H 0 0 0 0 0 0 0.1664 4.4596 -1.7322 H 0 0 0 0 0 0 -1.4710 3.0066 -2.9114 H 0 0 0 0 0 0 -1.1613 0.5350 -2.9031 H 0 0 0 0 0 0 2.9303 2.7141 1.5374 H 0 0 0 0 0 0 7.2536 -0.5567 0.5547 H 0 0 0 0 0 0 10.2585 0.4120 1.3592 H 0 0 0 0 0 0 9.7621 -0.6375 2.6713 H 0 0 0 0 0 0 11.6922 -1.5333 0.3404 H 0 0 0 0 0 0 11.1967 -2.5907 1.6508 H 0 0 0 0 0 0 10.4442 -4.3147 -0.0236 H 0 0 0 0 0 0 10.9429 -3.2541 -1.3363 H 0 0 0 0 0 0 12.5648 -4.7652 -0.7659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 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 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 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 33 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 20 35 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03345624 > -7.60854 > 0.00011149 > 1 > ZINC03345624-505 $$$$ ZINC03346126 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 8.9975 3.8301 0.1710 C 0 0 0 0 0 0 7.6679 4.5054 0.0657 C 0 0 0 0 0 0 6.4086 3.9803 0.0464 C 0 0 0 0 0 0 5.4736 5.0496 -0.0688 C 0 0 0 0 0 0 6.1959 6.2201 -0.1179 C 0 0 0 0 0 0 7.5443 5.8825 -0.0351 N 0 0 0 0 0 0 8.6274 6.7858 -0.0498 C 0 0 0 0 0 0 9.1125 7.3205 1.1603 C 0 0 0 0 0 0 10.1945 8.2229 1.1451 C 0 0 0 0 0 0 10.7893 8.5890 -0.0791 C 0 0 0 0 0 0 10.3026 8.0536 -1.2887 C 0 0 0 0 0 0 9.2207 7.1512 -1.2745 C 0 0 0 0 0 0 5.7428 7.6489 -0.2368 C 0 0 0 0 0 0 3.9888 4.9857 -0.1298 C 0 0 0 0 0 0 3.2750 5.9855 -0.2304 O 0 0 0 0 0 0 3.3850 3.5825 -0.0594 C 0 0 0 0 0 0 1.5632 3.5679 -0.1388 S 0 0 0 0 0 0 1.3222 1.8341 -0.0295 C 0 0 0 0 0 0 0.0945 1.3027 -0.0469 N 0 0 0 0 0 0 -0.7780 1.7946 -0.1194 H 0 0 0 0 0 0 0.3401 -0.0043 0.0543 C 0 0 0 0 0 0 1.6316 -0.3075 0.1322 N 0 0 0 0 0 0 2.2854 0.9116 0.0767 N 0 0 0 0 0 0 -0.6885 -0.9200 0.0722 N 0 0 0 0 0 0 9.6134 4.0448 -0.7025 H 0 0 0 0 0 0 9.5359 4.1669 1.0571 H 0 0 0 0 0 0 8.8816 2.7486 0.2409 H 0 0 0 0 0 0 6.1829 2.9252 0.1095 H 0 0 0 0 0 0 8.6511 7.0364 2.0949 H 0 0 0 0 0 0 10.5668 8.6339 2.0723 H 0 0 0 0 0 0 11.6188 9.2816 -0.0904 H 0 0 0 0 0 0 10.7578 8.3349 -2.2272 H 0 0 0 0 0 0 8.8418 6.7379 -2.1980 H 0 0 0 0 0 0 5.0960 7.9156 0.5992 H 0 0 0 0 0 0 6.5674 8.3602 -0.2500 H 0 0 0 0 0 0 5.1727 7.7940 -1.1545 H 0 0 0 0 0 0 3.7064 3.1110 0.8691 H 0 0 0 0 0 0 3.7836 2.9898 -0.8826 H 0 0 0 0 0 0 -1.6640 -0.6768 0.0124 H 0 0 0 0 0 0 -0.4630 -1.9017 0.1500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03346126 > -20.2937 > 0.000116538 > 1 > ZINC03346126-506 $$$$ ZINC03346440 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.8979 -1.8806 2.6190 C 0 0 0 0 0 0 -6.5075 -1.1473 1.3519 C 0 0 0 0 0 0 -7.4819 -0.8426 0.3813 C 0 0 0 0 0 0 -7.1165 -0.1648 -0.7969 C 0 0 0 0 0 0 -5.7764 0.2193 -1.0146 C 0 0 0 0 0 0 -4.7979 -0.0777 -0.0361 C 0 0 0 0 0 0 -5.1677 -0.7636 1.1404 C 0 0 0 0 0 0 -3.1113 0.3987 -0.2887 S 0 0 0 0 0 0 -2.4225 0.7913 1.3567 C 0 0 0 0 0 0 -1.0741 1.5156 1.3345 C 0 0 0 0 0 0 -0.5304 1.7897 2.4012 O 0 0 0 0 0 0 -0.5661 1.7975 0.1221 N 0 0 0 0 0 0 0.6468 2.4456 -0.2403 C 0 0 0 0 0 0 1.0251 2.3696 -1.6108 C 0 0 0 0 0 0 2.2065 2.9856 -2.0877 C 0 0 0 0 0 0 2.9838 3.6779 -1.1488 C 0 0 0 0 0 0 2.6254 3.7645 0.1784 C 0 0 0 0 0 0 1.4603 3.1652 0.6808 C 0 0 0 0 0 0 3.6175 4.5234 0.8055 N 0 0 0 0 0 0 3.6321 4.7564 1.7852 H 0 0 0 0 0 0 4.5460 4.8872 -0.0925 C 0 0 0 0 0 0 5.5457 5.5563 0.1310 O 0 0 0 0 0 0 4.1804 4.3852 -1.2825 N 0 0 0 0 0 0 4.6926 4.5010 -2.1414 H 0 0 0 0 0 0 -5.4099 0.9493 -2.2948 C 0 0 0 0 0 0 -7.1272 -1.1675 3.4112 H 0 0 0 0 0 0 -7.7766 -2.5051 2.4546 H 0 0 0 0 0 0 -6.0880 -2.5259 2.9606 H 0 0 0 0 0 0 -8.5129 -1.1292 0.5336 H 0 0 0 0 0 0 -7.8744 0.0586 -1.5338 H 0 0 0 0 0 0 -4.4265 -1.0083 1.8849 H 0 0 0 0 0 0 -2.3044 -0.1293 1.9279 H 0 0 0 0 0 0 -3.1343 1.4164 1.8967 H 0 0 0 0 0 0 -1.1417 1.4541 -0.6350 H 0 0 0 0 0 0 0.4071 1.8288 -2.3130 H 0 0 0 0 0 0 2.4932 2.9240 -3.1271 H 0 0 0 0 0 0 1.2139 3.2677 1.7264 H 0 0 0 0 0 0 -4.6690 0.3802 -2.8568 H 0 0 0 0 0 0 -6.2793 1.0948 -2.9360 H 0 0 0 0 0 0 -4.9924 1.9301 -2.0662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03346440 > 0.00912733 > 0.000107667 > 1 > ZINC03346440-507 $$$$ ZINC03347667 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 8.9092 -10.3428 2.9348 C 0 0 0 0 0 0 7.6240 -10.5979 2.1335 C 0 0 0 0 0 0 6.6056 -11.4191 2.9382 C 0 0 0 0 0 0 7.0156 -9.2974 1.6267 C 0 0 0 0 0 0 6.9034 -9.0615 0.2411 C 0 0 0 0 0 0 6.3415 -7.8600 -0.2325 C 0 0 0 0 0 0 5.8820 -6.8729 0.6681 C 0 0 0 0 0 0 5.9965 -7.1142 2.0568 C 0 0 0 0 0 0 6.5583 -8.3157 2.5311 C 0 0 0 0 0 0 5.3010 -5.6297 0.1506 C 0 0 0 0 0 0 5.1512 -5.3266 -1.1438 N 0 0 0 0 0 0 4.5649 -4.0753 -1.3453 C 0 0 0 0 0 0 4.2682 -3.4081 -0.1831 C 0 0 0 0 0 0 4.7164 -4.3481 1.2162 S 0 0 0 0 0 0 3.6442 -2.0599 -0.0405 C 0 0 0 0 0 0 1.8483 -2.2014 -0.2751 S 0 0 0 0 0 0 1.3971 -0.5176 -0.0343 C 0 0 0 0 0 0 0.1154 -0.1330 -0.0683 N 0 0 0 0 0 0 -0.6892 -0.7139 -0.2221 H 0 0 0 0 0 0 0.1976 1.1801 0.1505 C 0 0 0 0 0 0 1.4390 1.6239 0.3149 N 0 0 0 0 0 0 2.2366 0.4990 0.1923 N 0 0 0 0 0 0 -0.9337 1.9643 0.1930 N 0 0 0 0 0 0 8.7160 -9.7567 3.8334 H 0 0 0 0 0 0 9.3718 -11.2800 3.2448 H 0 0 0 0 0 0 9.6394 -9.7983 2.3351 H 0 0 0 0 0 0 7.9018 -11.1951 1.2636 H 0 0 0 0 0 0 5.7181 -11.6305 2.3407 H 0 0 0 0 0 0 7.0285 -12.3750 3.2481 H 0 0 0 0 0 0 6.2823 -10.8938 3.8369 H 0 0 0 0 0 0 7.2470 -9.7993 -0.4693 H 0 0 0 0 0 0 6.2636 -7.6964 -1.2979 H 0 0 0 0 0 0 5.6569 -6.3856 2.7769 H 0 0 0 0 0 0 6.6367 -8.4802 3.5957 H 0 0 0 0 0 0 4.3920 -3.7345 -2.3560 H 0 0 0 0 0 0 4.0579 -1.3711 -0.7782 H 0 0 0 0 0 0 3.8534 -1.6435 0.9458 H 0 0 0 0 0 0 -1.8701 1.6159 0.0671 H 0 0 0 0 0 0 -0.8305 2.9552 0.3613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03347667 > -28.4945 > 5.12355e-05 > 1 > ZINC03347667-508 $$$$ ZINC03348448 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.3385 -5.0715 -1.8504 C 0 0 0 0 0 0 6.1627 -5.9035 -2.3856 C 0 0 0 0 0 0 5.4026 -6.5403 -1.3170 N 0 0 0 0 0 0 5.4526 -7.8142 -0.8578 C 0 0 0 0 0 0 4.5571 -8.0451 0.1089 N 0 0 0 0 0 0 3.8969 -6.8592 0.3156 N 0 0 0 0 0 0 4.4300 -6.0022 -0.5527 C 0 0 0 0 0 0 3.9198 -4.3213 -0.7259 S 0 0 0 0 0 0 2.9691 -4.1517 0.8249 C 0 0 0 0 0 0 2.4188 -2.7485 1.0733 C 0 0 0 0 0 0 2.1807 -2.3893 2.2226 O 0 0 0 0 0 0 2.2353 -1.9786 -0.0093 N 0 0 0 0 0 0 1.7626 -0.6443 -0.0622 C 0 0 0 0 0 0 2.1618 0.2679 -0.9947 C 0 0 0 0 0 0 1.4324 1.4014 -0.7159 N 0 0 0 0 0 0 1.4950 2.2777 -1.2161 H 0 0 0 0 0 0 0.5830 1.2470 0.3216 N 0 0 0 0 0 0 0.7613 -0.0019 0.7308 C 0 0 0 0 0 0 -0.0867 -0.5155 1.8573 C 0 0 0 0 0 0 3.1519 0.1904 -2.1076 C 0 0 0 0 0 0 6.3308 -8.8715 -1.3616 C 0 0 0 0 0 0 7.6274 -8.8047 -1.8097 C 0 0 0 0 0 0 8.1429 -10.0669 -2.2303 C 0 0 0 0 0 0 7.2335 -11.0829 -2.0968 C 0 0 0 0 0 0 5.7225 -10.5082 -1.4446 S 0 0 0 0 0 0 8.0220 -5.6740 -1.2524 H 0 0 0 0 0 0 7.9101 -4.6358 -2.6704 H 0 0 0 0 0 0 6.9894 -4.2507 -1.2228 H 0 0 0 0 0 0 6.5131 -6.6650 -3.0815 H 0 0 0 0 0 0 5.4879 -5.2689 -2.9612 H 0 0 0 0 0 0 3.6070 -4.4266 1.6660 H 0 0 0 0 0 0 2.1311 -4.8494 0.8182 H 0 0 0 0 0 0 2.5866 -2.3734 -0.8684 H 0 0 0 0 0 0 0.4468 -0.4479 2.8050 H 0 0 0 0 0 0 -1.0093 0.0563 1.9548 H 0 0 0 0 0 0 -0.3609 -1.5577 1.6994 H 0 0 0 0 0 0 4.0012 -0.4321 -1.8256 H 0 0 0 0 0 0 2.6961 -0.2414 -2.9986 H 0 0 0 0 0 0 3.5350 1.1778 -2.3652 H 0 0 0 0 0 0 8.2248 -7.9070 -1.8445 H 0 0 0 0 0 0 9.1495 -10.1833 -2.6067 H 0 0 0 0 0 0 7.3536 -12.1315 -2.3314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC03348448 > -10.0752 > 7.23125e-05 > 1 > ZINC03348448-509 $$$$ ZINC03354949 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.7118 6.4577 0.8900 C 0 0 0 0 0 0 1.5843 6.3364 -0.6378 C 0 0 1 0 0 0 0.6307 6.7742 -0.9390 H 0 0 0 0 0 0 2.7119 7.0839 -1.3588 C 0 0 0 0 0 0 3.9083 6.3337 -1.1927 O 0 0 0 0 0 0 5.0289 6.9633 -1.7907 C 0 0 0 0 0 0 1.6159 4.9477 -1.0639 N 0 0 0 0 0 0 0.5997 4.0208 -0.9402 C 0 0 0 0 0 0 -0.5871 4.3759 -0.5634 N 0 0 0 0 0 0 -1.5464 3.3990 -0.4697 N 0 0 0 0 0 0 -1.4109 2.0333 -0.7567 C 0 0 0 0 0 0 -0.2413 1.4877 -1.1321 C 0 0 0 0 0 0 1.2538 2.3827 -1.3849 S 0 0 0 0 0 0 -2.6023 1.1964 -0.5211 C 0 0 0 0 0 0 -2.4914 -0.0521 0.1267 C 0 0 0 0 0 0 -3.6360 -0.8447 0.3393 C 0 0 0 0 0 0 -4.9065 -0.4035 -0.0893 C 0 0 0 0 0 0 -5.0114 0.8420 -0.7548 C 0 0 0 0 0 0 -3.8671 1.6354 -0.9657 C 0 0 0 0 0 0 -6.0092 -1.2698 0.1492 N 0 0 0 0 0 0 -7.3266 -1.0040 0.1191 C 0 0 0 0 0 0 -7.8196 0.0953 -0.1162 O 0 0 0 0 0 0 -8.2454 -2.1793 0.4234 C 0 0 0 0 0 0 2.6483 6.0283 1.2472 H 0 0 0 0 0 0 1.6837 7.5012 1.2038 H 0 0 0 0 0 0 0.8943 5.9438 1.3970 H 0 0 0 0 0 0 2.4796 7.1737 -2.4216 H 0 0 0 0 0 0 2.8199 8.0950 -0.9621 H 0 0 0 0 0 0 4.8857 7.0892 -2.8648 H 0 0 0 0 0 0 5.2164 7.9414 -1.3455 H 0 0 0 0 0 0 5.9178 6.3507 -1.6399 H 0 0 0 0 0 0 2.5502 4.6781 -1.3414 H 0 0 0 0 0 0 -2.4435 3.7285 -0.1276 H 0 0 0 0 0 0 -0.1671 0.4276 -1.3189 H 0 0 0 0 0 0 -1.5309 -0.4002 0.4771 H 0 0 0 0 0 0 -3.5259 -1.7929 0.8444 H 0 0 0 0 0 0 -5.9576 1.2088 -1.1230 H 0 0 0 0 0 0 -3.9642 2.5780 -1.4847 H 0 0 0 0 0 0 -5.7696 -2.2092 0.4198 H 0 0 0 0 0 0 -8.0730 -2.5490 1.4340 H 0 0 0 0 0 0 -9.2893 -1.8729 0.3483 H 0 0 0 0 0 0 -8.0791 -2.9907 -0.2851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03354949 > 2_S_7_4_1_3 > -12.4286 > 8.18592e-05 > 1 > 2_S_7_4_1_3 > 2_S_7_4_1_3 > ZINC03354949-510 $$$$ ZINC03354950 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.2560 0.8745 -0.1515 C 0 0 0 0 0 0 -0.5608 1.4522 1.2418 C 0 0 2 0 0 0 -0.2259 2.4896 1.2724 H 0 0 0 0 0 0 0.1925 0.6872 2.3370 C 0 0 0 0 0 0 -0.4062 -0.5952 2.4622 O 0 0 0 0 0 0 0.2313 -1.3993 3.4401 C 0 0 0 0 0 0 -1.9824 1.3903 1.5460 N 0 0 0 0 0 0 -3.0289 2.1212 1.0152 C 0 0 0 0 0 0 -4.2228 1.6512 1.1730 N 0 0 0 0 0 0 -5.2694 2.3685 0.6511 N 0 0 0 0 0 0 -5.2120 3.5669 -0.0750 C 0 0 0 0 0 0 -4.0593 4.2184 -0.3042 C 0 0 0 0 0 0 -2.4680 3.6571 0.1959 S 0 0 0 0 0 0 -6.5057 4.1402 -0.4912 C 0 0 0 0 0 0 -7.4936 3.3067 -1.0562 C 0 0 0 0 0 0 -8.7266 3.8471 -1.4697 C 0 0 0 0 0 0 -8.9878 5.2275 -1.3346 C 0 0 0 0 0 0 -7.9967 6.0604 -0.7608 C 0 0 0 0 0 0 -6.7631 5.5201 -0.3487 C 0 0 0 0 0 0 -10.2628 5.6924 -1.7604 N 0 0 0 0 0 0 -10.6684 6.9457 -2.0286 C 0 0 0 0 0 0 -9.9594 7.9457 -1.9633 O 0 0 0 0 0 0 -12.1206 7.0925 -2.4617 C 0 0 0 0 0 0 -0.5647 -0.1690 -0.2244 H 0 0 0 0 0 0 0.8115 0.9183 -0.3684 H 0 0 0 0 0 0 -0.7704 1.4267 -0.9380 H 0 0 0 0 0 0 1.2525 0.6040 2.0906 H 0 0 0 0 0 0 0.1188 1.2229 3.2852 H 0 0 0 0 0 0 1.2782 -1.5731 3.1873 H 0 0 0 0 0 0 0.1814 -0.9367 4.4267 H 0 0 0 0 0 0 -0.2647 -2.3683 3.4982 H 0 0 0 0 0 0 -2.1973 0.5359 2.0436 H 0 0 0 0 0 0 -6.1835 1.9767 0.8514 H 0 0 0 0 0 0 -4.0566 5.1532 -0.8434 H 0 0 0 0 0 0 -7.3019 2.2515 -1.1872 H 0 0 0 0 0 0 -9.4648 3.1881 -1.9024 H 0 0 0 0 0 0 -8.1607 7.1178 -0.6179 H 0 0 0 0 0 0 -6.0228 6.1718 0.0918 H 0 0 0 0 0 0 -10.9508 4.9762 -1.9249 H 0 0 0 0 0 0 -12.7916 6.7092 -1.6930 H 0 0 0 0 0 0 -12.3615 8.1430 -2.6281 H 0 0 0 0 0 0 -12.2999 6.5526 -3.3912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03354950 > 2_R_7_4_1_3 > -9.85963 > 0.000113283 > 1 > 2_R_7_4_1_3 > 2_R_7_4_1_3 > ZINC03354950-511 $$$$ ZINC03359505 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.8602 -0.4223 0.2453 C 0 0 0 0 0 0 -0.3113 0.9845 0.0514 C 0 0 0 0 0 0 0.8432 1.1275 -0.3396 O 0 0 0 0 0 0 -1.1571 1.9871 0.3462 N 0 0 0 0 0 0 -0.9553 3.3933 0.2698 C 0 0 0 0 0 0 0.0894 4.0031 -0.4646 C 0 0 0 0 0 0 0.2119 5.4053 -0.5047 C 0 0 0 0 0 0 -0.7080 6.2264 0.1890 C 0 0 0 0 0 0 -1.7601 5.6173 0.9037 C 0 0 0 0 0 0 -1.8822 4.2154 0.9436 C 0 0 0 0 0 0 -0.6617 7.6471 0.1812 N 0 0 0 0 0 0 0.3436 8.4672 -0.1696 C 0 0 0 0 0 0 1.4826 8.1080 -0.4577 O 0 0 0 0 0 0 0.0169 9.9285 -0.0790 C 0 0 0 0 0 0 1.0107 10.8426 0.3324 C 0 0 0 0 0 0 0.7373 12.2309 0.4156 C 0 0 0 0 0 0 -0.5512 12.6970 0.0604 C 0 0 0 0 0 0 -1.5439 11.7866 -0.3615 C 0 0 0 0 0 0 -1.2599 10.4121 -0.4384 C 0 0 0 0 0 0 -3.1178 12.3442 -0.8020 Cl 0 0 0 0 0 0 -0.8579 14.0318 0.1412 O 0 0 0 0 0 0 -0.3175 14.8065 -0.9174 C 0 0 0 0 0 0 1.6613 13.1662 0.8344 O 0 0 0 0 0 0 2.9634 12.7218 1.1862 C 0 0 0 0 0 0 -1.1194 -0.5923 1.2902 H 0 0 0 0 0 0 -1.7457 -0.5779 -0.3706 H 0 0 0 0 0 0 -0.1131 -1.1628 -0.0429 H 0 0 0 0 0 0 -2.0493 1.6966 0.7108 H 0 0 0 0 0 0 0.8098 3.4184 -1.0165 H 0 0 0 0 0 0 1.0205 5.8240 -1.0851 H 0 0 0 0 0 0 -2.4829 6.2187 1.4354 H 0 0 0 0 0 0 -2.6951 3.7785 1.5046 H 0 0 0 0 0 0 -1.4850 8.1173 0.5183 H 0 0 0 0 0 0 1.9836 10.4476 0.5865 H 0 0 0 0 0 0 -2.0303 9.7415 -0.7899 H 0 0 0 0 0 0 -0.6813 15.8308 -0.8391 H 0 0 0 0 0 0 0.7717 14.8378 -0.8846 H 0 0 0 0 0 0 -0.6258 14.4161 -1.8884 H 0 0 0 0 0 0 3.5663 13.5789 1.4859 H 0 0 0 0 0 0 2.9349 12.0293 2.0285 H 0 0 0 0 0 0 3.4647 12.2462 0.3421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03359505 > 5.23543 > 8.18024e-05 > 1 > ZINC03359505-512 $$$$ ZINC03362477 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.1783 -11.0791 8.8311 C 0 0 0 0 0 0 4.5213 -9.9189 8.0957 C 0 0 0 0 0 0 3.3115 -9.7459 8.2108 O 0 0 0 0 0 0 5.3421 -9.1635 7.3455 N 0 0 0 0 0 0 5.0446 -8.0221 6.5506 C 0 0 0 0 0 0 3.8664 -7.2493 6.6906 C 0 0 0 0 0 0 3.6529 -6.1219 5.8741 C 0 0 0 0 0 0 4.6125 -5.7462 4.9107 C 0 0 0 0 0 0 5.7957 -6.5037 4.7807 C 0 0 0 0 0 0 6.0085 -7.6321 5.5961 C 0 0 0 0 0 0 4.3801 -4.5579 4.0685 C 0 0 0 0 0 0 5.3769 -3.7027 3.7824 C 0 0 0 0 0 0 5.2256 -2.2882 2.7446 S 0 0 0 0 0 0 3.4731 -2.5246 2.3171 C 0 0 0 0 0 0 2.6406 -3.4510 2.6706 N 0 0 0 0 0 0 3.0994 -4.4343 3.5111 N 0 0 0 0 0 0 3.0820 -1.5022 1.4782 N 0 0 0 0 0 0 1.7164 -1.2245 1.0781 C 0 0 0 0 0 0 1.7224 -0.1558 -0.0161 C 0 0 1 0 0 0 2.1728 -0.5500 -0.9295 H 0 0 0 0 0 0 0.3481 0.4418 -0.3314 C 0 0 0 0 0 0 0.6126 1.9360 -0.4728 C 0 0 0 0 0 0 2.1317 2.0555 -0.3869 C 0 0 0 0 0 0 2.4994 0.9505 0.4222 O 0 0 0 0 0 0 5.9596 -10.7174 9.4993 H 0 0 0 0 0 0 4.4404 -11.6133 9.4307 H 0 0 0 0 0 0 5.6140 -11.7841 8.1234 H 0 0 0 0 0 0 6.2976 -9.4778 7.3095 H 0 0 0 0 0 0 3.1134 -7.4940 7.4246 H 0 0 0 0 0 0 2.7531 -5.5376 6.0022 H 0 0 0 0 0 0 6.5381 -6.2318 4.0449 H 0 0 0 0 0 0 6.9189 -8.1997 5.4719 H 0 0 0 0 0 0 6.3580 -3.8437 4.2088 H 0 0 0 0 0 0 2.4159 -5.1549 3.7204 H 0 0 0 0 0 0 3.6921 -0.7239 1.2682 H 0 0 0 0 0 0 1.1631 -0.8783 1.9521 H 0 0 0 0 0 0 1.2300 -2.1346 0.7234 H 0 0 0 0 0 0 -0.3636 0.2627 0.4757 H 0 0 0 0 0 0 -0.0672 0.0083 -1.2417 H 0 0 0 0 0 0 0.2174 2.3528 -1.3996 H 0 0 0 0 0 0 0.1527 2.4715 0.3588 H 0 0 0 0 0 0 2.5878 1.9550 -1.3733 H 0 0 0 0 0 0 2.4571 3.0013 0.0474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03362477 > 19_R_24_18_21_20 > -2.32242 > 8.34664e-05 > 1 > 19_R_24_18_21_20 > 19_R_24_18_21_20 > ZINC03362477-513 $$$$ ZINC03362479 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.9972 9.9521 -2.2894 C 0 0 0 0 0 0 1.5391 8.6631 -1.6870 C 0 0 0 0 0 0 2.5981 8.6912 -1.0667 O 0 0 0 0 0 0 0.7836 7.5674 -1.8759 N 0 0 0 0 0 0 1.0110 6.2297 -1.4494 C 0 0 0 0 0 0 2.2769 5.7333 -1.0543 C 0 0 0 0 0 0 2.4241 4.3893 -0.6602 C 0 0 0 0 0 0 1.3138 3.5186 -0.6666 C 0 0 0 0 0 0 0.0526 4.0084 -1.0661 C 0 0 0 0 0 0 -0.0949 5.3527 -1.4590 C 0 0 0 0 0 0 1.4548 2.1128 -0.2429 C 0 0 0 0 0 0 2.2246 1.7789 0.8067 C 0 0 0 0 0 0 2.5087 0.1343 1.3655 S 0 0 0 0 0 0 1.5056 -0.7036 0.0863 C 0 0 0 0 0 0 0.8298 -0.2084 -0.8980 N 0 0 0 0 0 0 0.8260 1.1551 -1.0519 N 0 0 0 0 0 0 1.5007 -2.0762 0.2348 N 0 0 0 0 0 0 2.4031 -2.8900 1.0290 C 0 0 0 0 0 0 1.9705 -4.3545 0.9365 C 0 0 2 0 0 0 0.9926 -4.4950 1.4023 H 0 0 0 0 0 0 2.9737 -5.3523 1.5124 C 0 0 0 0 0 0 2.8098 -6.5865 0.6331 C 0 0 0 0 0 0 1.8338 -6.1485 -0.4608 C 0 0 0 0 0 0 1.8831 -4.7304 -0.4279 O 0 0 0 0 0 0 0.0386 10.2116 -1.8407 H 0 0 0 0 0 0 1.6899 10.7748 -2.1084 H 0 0 0 0 0 0 0.8689 9.8486 -3.3668 H 0 0 0 0 0 0 -0.0889 7.7266 -2.3519 H 0 0 0 0 0 0 3.1547 6.3619 -1.0525 H 0 0 0 0 0 0 3.3996 4.0292 -0.3681 H 0 0 0 0 0 0 -0.8089 3.3565 -1.0584 H 0 0 0 0 0 0 -1.0718 5.7037 -1.7572 H 0 0 0 0 0 0 2.7153 2.5425 1.3905 H 0 0 0 0 0 0 0.3265 1.4797 -1.8732 H 0 0 0 0 0 0 1.0402 -2.6323 -0.4735 H 0 0 0 0 0 0 3.4177 -2.7656 0.6477 H 0 0 0 0 0 0 2.3975 -2.5695 2.0714 H 0 0 0 0 0 0 3.9918 -4.9717 1.4192 H 0 0 0 0 0 0 2.7887 -5.5559 2.5676 H 0 0 0 0 0 0 3.7700 -6.8715 0.2015 H 0 0 0 0 0 0 2.4245 -7.4431 1.1871 H 0 0 0 0 0 0 2.1010 -6.5360 -1.4444 H 0 0 0 0 0 0 0.8200 -6.4790 -0.2285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03362479 > 19_S_24_18_21_20 > 0.385592 > 9.25658e-05 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC03362479-514 $$$$ ZINC03362632 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -11.1626 4.1151 -4.4600 C 0 0 0 0 0 0 -9.7417 4.4915 -4.0166 C 0 0 0 0 0 0 -9.4563 4.2234 -2.5256 C 0 0 0 0 0 0 -8.1080 4.8457 -2.1126 C 0 0 0 0 0 0 -7.7995 4.6137 -0.6227 C 0 0 0 0 0 0 -7.8416 3.1187 -0.2269 C 0 0 0 0 0 0 -9.1597 2.4596 -0.7000 C 0 0 0 0 0 0 -9.4660 2.7178 -2.1871 C 0 0 0 0 0 0 -6.5874 2.3506 -0.6560 C 0 0 0 0 0 0 -6.2789 2.0930 -1.8198 O 0 0 0 0 0 0 -5.9158 1.9851 0.4360 N 0 0 0 0 0 0 -6.5838 2.3049 1.5487 C 0 0 0 0 0 0 -6.2656 2.0188 2.6991 O 0 0 0 0 0 0 -7.6889 2.9702 1.2080 N 0 0 0 0 0 0 -4.7047 1.1641 0.4145 C 0 0 0 0 0 0 -3.4487 2.0412 0.4054 C 0 0 0 0 0 0 -3.5441 3.2599 0.5494 O 0 0 0 0 0 0 -2.2893 1.3878 0.2186 N 0 0 0 0 0 0 -0.9647 1.9064 0.1690 C 0 0 0 0 0 0 -0.5860 3.1439 0.7460 C 0 0 0 0 0 0 0.7505 3.5836 0.6749 C 0 0 0 0 0 0 1.7228 2.7909 0.0362 C 0 0 0 0 0 0 1.3580 1.5553 -0.5277 C 0 0 0 0 0 0 0.0225 1.1143 -0.4576 C 0 0 0 0 0 0 2.2915 0.7871 -1.1365 F 0 0 0 0 0 0 -11.3310 4.4063 -5.4971 H 0 0 0 0 0 0 -11.3367 3.0415 -4.3944 H 0 0 0 0 0 0 -11.9140 4.6177 -3.8505 H 0 0 0 0 0 0 -9.5953 5.5529 -4.2217 H 0 0 0 0 0 0 -9.0137 3.9647 -4.6356 H 0 0 0 0 0 0 -10.2392 4.7111 -1.9420 H 0 0 0 0 0 0 -8.1148 5.9178 -2.3133 H 0 0 0 0 0 0 -7.3061 4.4307 -2.7255 H 0 0 0 0 0 0 -8.5194 5.1713 -0.0225 H 0 0 0 0 0 0 -6.8212 5.0393 -0.3904 H 0 0 0 0 0 0 -9.1298 1.3829 -0.5240 H 0 0 0 0 0 0 -9.9894 2.8384 -0.1021 H 0 0 0 0 0 0 -10.4365 2.2818 -2.4228 H 0 0 0 0 0 0 -8.7414 2.1950 -2.8131 H 0 0 0 0 0 0 -8.3474 3.3184 1.8852 H 0 0 0 0 0 0 -4.7016 0.5158 -0.4632 H 0 0 0 0 0 0 -4.6717 0.5085 1.2862 H 0 0 0 0 0 0 -2.3788 0.4015 0.0353 H 0 0 0 0 0 0 -1.3030 3.7713 1.2555 H 0 0 0 0 0 0 1.0285 4.5305 1.1142 H 0 0 0 0 0 0 2.7484 3.1248 -0.0201 H 0 0 0 0 0 0 -0.2302 0.1624 -0.8997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 38 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 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 M END > ZINC03362632 > -26.025 > 0.000105281 > 1 > ZINC03362632-515 $$$$ ZINC03365833 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -10.7704 0.4023 2.1490 C 0 0 0 0 0 0 -9.3890 0.0598 1.6331 C 0 0 0 0 0 0 -8.9888 -1.4002 1.6642 C 0 0 0 0 0 0 -9.7505 -2.2818 2.0769 O 0 0 0 0 0 0 -7.7363 -1.6396 1.2019 N 0 0 0 0 0 0 -6.8897 -0.6172 0.7065 C 0 0 0 0 0 0 -7.2662 0.6332 0.6882 N 0 0 0 0 0 0 -8.6093 0.9766 1.1951 N 0 0 0 0 0 0 -5.2774 -1.2279 0.1089 S 0 0 0 0 0 0 -4.5225 0.3359 -0.4270 C 0 0 0 0 0 0 -3.1410 0.1318 -1.0419 C 0 0 0 0 0 0 -2.9102 -0.8908 -1.6845 O 0 0 0 0 0 0 -2.1870 1.2430 -0.8839 C 0 0 0 0 0 0 -0.8544 1.1463 -0.6527 C 0 0 0 0 0 0 0.0098 -0.1189 -0.4445 C 0 0 0 0 0 0 1.2898 0.5245 0.0321 C 0 0 0 0 0 0 2.4671 -0.1103 0.4718 C 0 0 0 0 0 0 3.5588 0.6977 0.8577 C 0 0 0 0 0 0 3.4615 2.1080 0.7981 C 0 0 0 0 0 0 2.2732 2.7277 0.3511 C 0 0 0 0 0 0 1.1928 1.9077 -0.0314 C 0 0 0 0 0 0 -0.0238 2.2595 -0.4758 N 0 0 0 0 0 0 -0.4132 3.6455 -0.7141 C 0 0 0 0 0 0 -0.5376 -1.0658 0.6426 C 0 0 0 0 0 0 0.3052 -0.8496 -1.7681 C 0 0 0 0 0 0 -7.3005 -2.9745 1.2342 N 0 0 0 0 0 0 -10.8691 0.0944 3.1900 H 0 0 0 0 0 0 -10.9534 1.4750 2.0858 H 0 0 0 0 0 0 -11.5293 -0.1144 1.5614 H 0 0 0 0 0 0 -4.4484 1.0068 0.4290 H 0 0 0 0 0 0 -5.1688 0.8124 -1.1638 H 0 0 0 0 0 0 -2.6339 2.2218 -0.9433 H 0 0 0 0 0 0 2.5339 -1.1874 0.5085 H 0 0 0 0 0 0 4.4737 0.2351 1.1992 H 0 0 0 0 0 0 4.3025 2.7161 1.0972 H 0 0 0 0 0 0 2.2061 3.8038 0.3148 H 0 0 0 0 0 0 -0.9011 4.0597 0.1686 H 0 0 0 0 0 0 0.4474 4.2690 -0.9550 H 0 0 0 0 0 0 -1.0988 3.7206 -1.5581 H 0 0 0 0 0 0 -1.4410 -1.5849 0.3293 H 0 0 0 0 0 0 0.1891 -1.8382 0.8931 H 0 0 0 0 0 0 -0.7648 -0.5209 1.5592 H 0 0 0 0 0 0 0.6739 -0.1557 -2.5243 H 0 0 0 0 0 0 1.0655 -1.6185 -1.6318 H 0 0 0 0 0 0 -0.5699 -1.3448 -2.1806 H 0 0 0 0 0 0 -8.0551 -3.5327 1.6357 H 0 0 0 0 0 0 -7.1361 -3.2952 0.2824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03365833 > 53.4111 > 0.000145762 > 1 > ZINC03365833-516 $$$$ ZINC03371688 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.0342 1.7504 -0.3172 C 0 0 0 0 0 0 0.1314 0.2416 -0.0528 C 0 0 0 0 0 0 0.9110 -0.0321 1.2442 C 0 0 0 0 0 0 0.7245 -0.4860 -1.2829 C 0 0 0 0 0 0 0.8243 -1.9315 -1.1388 N 0 0 0 0 0 0 1.9991 -2.6040 -0.7913 C 0 0 0 0 0 0 2.0252 -3.9713 -0.6814 C 0 0 0 0 0 0 0.8123 -4.7847 -0.9061 C 0 0 0 0 0 0 0.7445 -6.0093 -0.7493 O 0 0 0 0 0 0 -0.3303 -4.0488 -1.2758 N 0 0 0 0 0 0 -0.3751 -2.6479 -1.3815 C 0 0 0 0 0 0 -1.4281 -2.0680 -1.6596 O 0 0 0 0 0 0 -1.5651 -4.7751 -1.5126 C 0 0 0 0 0 0 3.2276 -4.7530 -0.3136 C 0 0 0 0 0 0 4.5698 -4.6992 -1.3298 S 0 0 0 0 0 0 3.0548 -5.4371 0.8558 N 0 0 0 0 0 0 3.8933 -6.1772 1.6021 C 0 0 0 0 0 0 5.0954 -6.3516 1.4099 O 0 0 0 0 0 0 3.2362 -6.7915 2.7713 C 0 0 0 0 0 0 3.7352 -7.6088 3.7482 C 0 0 0 0 0 0 2.6547 -7.9011 4.6271 C 0 0 0 0 0 0 1.5706 -7.2397 4.1245 C 0 0 0 0 0 0 1.9068 -6.5559 2.9953 O 0 0 0 0 0 0 3.1166 -1.8198 -0.5146 N 0 0 0 0 0 0 1.0185 2.1936 -0.4718 H 0 0 0 0 0 0 -0.5660 1.9551 -1.2045 H 0 0 0 0 0 0 -0.4361 2.2682 0.5194 H 0 0 0 0 0 0 -0.8870 -0.1199 0.0982 H 0 0 0 0 0 0 0.9129 -1.0931 1.4936 H 0 0 0 0 0 0 1.9483 0.2931 1.1627 H 0 0 0 0 0 0 0.4646 0.4944 2.0882 H 0 0 0 0 0 0 0.1354 -0.2938 -2.1828 H 0 0 0 0 0 0 1.7137 -0.1075 -1.5322 H 0 0 0 0 0 0 -2.1295 -4.2774 -2.3031 H 0 0 0 0 0 0 -1.3459 -5.7884 -1.8517 H 0 0 0 0 0 0 -2.1163 -4.7789 -0.5717 H 0 0 0 0 0 0 2.1226 -5.4302 1.2402 H 0 0 0 0 0 0 4.7590 -7.9508 3.8105 H 0 0 0 0 0 0 2.6695 -8.5190 5.5139 H 0 0 0 0 0 0 0.5372 -7.1539 4.4314 H 0 0 0 0 0 0 3.0951 -0.8335 -0.7292 H 0 0 0 0 0 0 4.0373 -2.2355 -0.6263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 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 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03371688 > 53.9088 > 0.00010267 > 1 > ZINC03371688-517 $$$$ ZINC03373956 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.5658 -3.9320 -0.3167 C 0 0 0 0 0 0 2.5609 -2.6195 0.4716 C 0 0 0 0 0 0 1.2471 -2.0737 0.4328 O 0 0 0 0 0 0 0.9951 -0.8981 1.1134 C 0 0 0 0 0 0 -0.3127 -0.3605 1.1386 C 0 0 0 0 0 0 -0.5197 0.8492 1.8322 C 0 0 0 0 0 0 0.5701 1.4834 2.4524 C 0 0 0 0 0 0 1.8317 0.8759 2.3643 C 0 0 0 0 0 0 2.0440 -0.2811 1.7120 N 0 0 0 0 0 0 -1.4662 -1.0642 0.4922 C 0 0 0 0 0 0 -1.6707 -2.2704 0.6370 O 0 0 0 0 0 0 -2.2731 -0.3000 -0.2508 N 0 0 0 0 0 0 -3.4356 -0.8406 -0.7847 N 0 0 0 0 0 0 -4.6000 -0.2484 -0.4843 C 0 0 0 0 0 0 -5.7824 -0.9867 -0.2347 C 0 0 0 0 0 0 -6.0964 -2.4102 -0.1989 C 0 0 0 0 0 0 -7.4294 -2.6118 0.0967 C 0 0 0 0 0 0 -8.3384 -1.1454 0.3432 S 0 0 0 0 0 0 -6.9152 -0.1687 0.0505 C 0 0 0 0 0 0 -6.9387 1.1919 0.1007 N 0 0 0 0 0 0 -5.7474 1.7224 -0.1520 C 0 0 0 0 0 0 -4.6051 1.1000 -0.4287 N 0 0 0 0 0 0 -8.1308 -3.9255 0.2222 C 0 0 0 0 0 0 -5.1087 -3.5197 -0.4425 C 0 0 0 0 0 0 1.8636 -4.6462 0.1138 H 0 0 0 0 0 0 2.2787 -3.7642 -1.3548 H 0 0 0 0 0 0 3.5559 -4.3876 -0.3103 H 0 0 0 0 0 0 3.2757 -1.9221 0.0318 H 0 0 0 0 0 0 2.8635 -2.8076 1.5031 H 0 0 0 0 0 0 -1.5049 1.2887 1.8967 H 0 0 0 0 0 0 0.4438 2.4109 2.9912 H 0 0 0 0 0 0 2.6937 1.3309 2.8295 H 0 0 0 0 0 0 -2.1834 0.7011 -0.3599 H 0 0 0 0 0 0 -3.4683 -1.8494 -0.6869 H 0 0 0 0 0 0 -5.6992 2.8012 -0.1246 H 0 0 0 0 0 0 -9.1861 -3.7918 0.4616 H 0 0 0 0 0 0 -8.0710 -4.4880 -0.7097 H 0 0 0 0 0 0 -7.6854 -4.5291 1.0133 H 0 0 0 0 0 0 -4.6713 -3.4500 -1.4390 H 0 0 0 0 0 0 -4.2940 -3.4914 0.2828 H 0 0 0 0 0 0 -5.5626 -4.5075 -0.3660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03373956 > -78.5015 > 9.45671e-05 > 1 > ZINC03373956-518 $$$$ ZINC03378047 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -11.5352 1.1340 -7.7657 C 0 0 0 0 0 0 -10.3159 1.3773 -6.8750 C 0 0 0 0 0 0 -10.7110 1.2016 -5.5232 O 0 0 0 0 0 0 -9.7690 1.3742 -4.5297 C 0 0 0 0 0 0 -8.4177 1.7151 -4.7803 C 0 0 0 0 0 0 -7.5119 1.8750 -3.7166 C 0 0 0 0 0 0 -7.9317 1.6993 -2.3818 C 0 0 0 0 0 0 -9.2801 1.3588 -2.1320 C 0 0 0 0 0 0 -10.2025 1.1948 -3.1962 C 0 0 0 0 0 0 -11.5296 0.8630 -3.0118 O 0 0 0 0 0 0 -12.0082 0.6777 -1.6887 C 0 0 0 0 0 0 -6.9677 1.8718 -1.2899 C 0 0 0 0 0 0 -5.6718 2.1667 -1.4459 N 0 0 0 0 0 0 -4.9793 2.2734 -0.2371 C 0 0 0 0 0 0 -5.7749 2.0547 0.8592 C 0 0 0 0 0 0 -7.4210 1.7065 0.4098 S 0 0 0 0 0 0 -3.5153 2.5905 -0.2388 C 0 0 0 0 0 0 -2.6046 1.2170 0.5283 S 0 0 0 0 0 0 -0.9703 1.8288 0.3238 C 0 0 0 0 0 0 0.0941 1.0573 0.5764 N 0 0 0 0 0 0 0.0929 0.1014 0.8843 H 0 0 0 0 0 0 1.1162 1.8726 0.3124 C 0 0 0 0 0 0 0.7503 3.0878 -0.0804 N 0 0 0 0 0 0 -0.6337 3.0612 -0.0724 N 0 0 0 0 0 0 2.4182 1.4457 0.4509 N 0 0 0 0 0 0 -11.9217 0.1240 -7.6281 H 0 0 0 0 0 0 -12.3364 1.8338 -7.5272 H 0 0 0 0 0 0 -11.2822 1.2576 -8.8186 H 0 0 0 0 0 0 -9.9416 2.3897 -7.0344 H 0 0 0 0 0 0 -9.5250 0.6723 -7.1357 H 0 0 0 0 0 0 -8.0471 1.8606 -5.7827 H 0 0 0 0 0 0 -6.4851 2.1354 -3.9308 H 0 0 0 0 0 0 -9.6017 1.2231 -1.1133 H 0 0 0 0 0 0 -11.4907 -0.1418 -1.1883 H 0 0 0 0 0 0 -11.9067 1.5880 -1.0964 H 0 0 0 0 0 0 -13.0678 0.4247 -1.7234 H 0 0 0 0 0 0 -5.4859 2.0685 1.8991 H 0 0 0 0 0 0 -3.3226 3.5112 0.3127 H 0 0 0 0 0 0 -3.1491 2.7425 -1.2553 H 0 0 0 0 0 0 2.6833 0.5189 0.7425 H 0 0 0 0 0 0 3.1652 2.0916 0.2369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03378047 > -31.8649 > 9.73384e-05 > 1 > ZINC03378047-519 $$$$ ZINC03384168 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.3515 8.3914 4.0640 C 0 0 0 0 0 0 -1.4947 9.7017 3.3071 C 0 0 0 0 0 0 -2.4540 10.6430 3.7378 C 0 0 0 0 0 0 -2.6120 11.8633 3.0549 C 0 0 0 0 0 0 -1.8073 12.1495 1.9375 C 0 0 0 0 0 0 -0.8479 11.2157 1.5037 C 0 0 0 0 0 0 -0.6876 9.9836 2.1768 C 0 0 0 0 0 0 0.2443 9.0890 1.7897 N 0 0 0 0 0 0 0.6761 8.5922 0.5840 C 0 0 0 0 0 0 1.4928 7.5659 0.7086 N 0 0 0 0 0 0 1.8904 7.0983 -0.4715 C 0 0 0 0 0 0 1.5618 7.5508 -1.6773 N 0 0 0 0 0 0 0.7362 8.5697 -1.6020 C 0 0 0 0 0 0 0.2509 9.1627 -0.5339 N 0 0 0 0 0 0 0.3445 9.0866 -2.7948 N 0 0 0 0 0 0 2.7816 5.8816 -0.4349 C 0 0 0 0 0 0 2.0312 4.7159 -0.1545 O 0 0 0 0 0 0 2.6759 3.5675 0.0315 C 0 0 0 0 0 0 3.9009 3.4534 -0.0380 O 0 0 0 0 0 0 1.7849 2.4352 0.3294 C 0 0 0 0 0 0 2.0840 1.1090 0.5668 C 0 0 0 0 0 0 0.9134 0.3275 0.8193 C 0 0 0 0 0 0 -0.2479 1.0511 0.7736 C 0 0 0 0 0 0 0.0582 2.7251 0.4175 S 0 0 0 0 0 0 3.4647 0.5197 0.5675 C 0 0 0 0 0 0 -0.3704 8.3301 4.5350 H 0 0 0 0 0 0 -2.1066 8.2969 4.8444 H 0 0 0 0 0 0 -1.4663 7.5457 3.3851 H 0 0 0 0 0 0 -3.0762 10.4339 4.5956 H 0 0 0 0 0 0 -3.3490 12.5794 3.3888 H 0 0 0 0 0 0 -1.9226 13.0853 1.4111 H 0 0 0 0 0 0 -0.2342 11.4549 0.6477 H 0 0 0 0 0 0 0.5576 8.4940 2.5358 H 0 0 0 0 0 0 -0.1233 9.9772 -2.7812 H 0 0 0 0 0 0 0.8492 8.8009 -3.6162 H 0 0 0 0 0 0 3.5464 6.0300 0.3292 H 0 0 0 0 0 0 3.2946 5.7702 -1.3914 H 0 0 0 0 0 0 0.9633 -0.7326 1.0243 H 0 0 0 0 0 0 -1.2613 0.7077 0.9255 H 0 0 0 0 0 0 3.9517 0.6545 -0.3987 H 0 0 0 0 0 0 4.0942 0.9905 1.3231 H 0 0 0 0 0 0 3.4474 -0.5497 0.7775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03384168 > -224.695 > 9.49297e-05 > 1 > ZINC03384168-520 $$$$ ZINC03384605 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.5586 1.0099 -1.5238 C 0 0 0 0 0 0 -0.2680 0.8294 -0.7415 C 0 0 0 0 0 0 0.7230 1.8319 -0.8097 C 0 0 0 0 0 0 1.9292 1.6916 -0.0986 C 0 0 0 0 0 0 2.1489 0.5467 0.6882 C 0 0 0 0 0 0 1.1642 -0.4561 0.7615 C 0 0 0 0 0 0 -0.0465 -0.3293 0.0440 C 0 0 0 0 0 0 -1.0105 -1.2691 0.1232 N 0 0 0 0 0 0 -1.0355 -2.6425 0.1169 C 0 0 0 0 0 0 -2.2527 -3.1395 0.0285 N 0 0 0 0 0 0 -2.2483 -4.4695 0.0107 C 0 0 0 0 0 0 -1.1960 -5.2796 0.0651 N 0 0 0 0 0 0 -0.0723 -4.6056 0.1553 C 0 0 0 0 0 0 0.1105 -3.3044 0.1829 N 0 0 0 0 0 0 1.0526 -5.3621 0.2254 N 0 0 0 0 0 0 -3.5932 -5.1337 -0.1496 C 0 0 0 0 0 0 -4.0067 -5.1104 -1.5021 O 0 0 0 0 0 0 -5.2174 -5.5642 -1.8077 C 0 0 0 0 0 0 -6.0139 -6.0202 -0.9866 O 0 0 0 0 0 0 -5.5328 -5.4764 -3.2328 C 0 0 0 0 0 0 -6.6808 -5.8603 -3.8761 C 0 0 0 0 0 0 -6.6367 -5.6231 -5.2821 C 0 0 0 0 0 0 -5.4563 -5.0604 -5.6974 C 0 0 0 0 0 0 -4.3685 -4.8100 -4.3553 S 0 0 0 0 0 0 -5.0608 -4.6784 -7.0834 C 0 0 0 0 0 0 -2.4055 1.1000 -0.8434 H 0 0 0 0 0 0 -1.5274 1.9060 -2.1437 H 0 0 0 0 0 0 -1.7277 0.1559 -2.1806 H 0 0 0 0 0 0 0.5638 2.7161 -1.4093 H 0 0 0 0 0 0 2.6845 2.4622 -0.1554 H 0 0 0 0 0 0 3.0713 0.4350 1.2385 H 0 0 0 0 0 0 1.3474 -1.3252 1.3765 H 0 0 0 0 0 0 -1.9330 -0.9084 -0.0434 H 0 0 0 0 0 0 0.9638 -6.3244 -0.0528 H 0 0 0 0 0 0 1.9193 -4.8849 0.0418 H 0 0 0 0 0 0 -3.5392 -6.1645 0.2042 H 0 0 0 0 0 0 -4.3205 -4.6131 0.4755 H 0 0 0 0 0 0 -7.5386 -6.2983 -3.3859 H 0 0 0 0 0 0 -7.4644 -5.8715 -5.9309 H 0 0 0 0 0 0 -4.8450 -3.6114 -7.1430 H 0 0 0 0 0 0 -4.1673 -5.2209 -7.3932 H 0 0 0 0 0 0 -5.8542 -4.9016 -7.7970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03384605 > -232.315 > 9.26157e-05 > 1 > ZINC03384605-521 $$$$ ZINC03387930 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.5624 7.1950 0.3402 C 0 0 0 0 0 0 -3.6027 5.7916 0.2304 C 0 0 0 0 0 0 -2.3975 5.0526 0.2567 C 0 0 0 0 0 0 -1.2006 5.7945 0.3953 C 0 0 0 0 0 0 -1.1534 7.1422 0.5013 N 0 0 0 0 0 0 -2.3137 7.8216 0.4735 C 0 0 0 0 0 0 -2.3904 3.5732 0.1445 C 0 0 0 0 0 0 -1.2029 2.9652 0.1782 N 0 0 0 0 0 0 -1.1162 1.6244 0.0831 C 0 0 0 0 0 0 -2.2883 0.8441 -0.0496 C 0 0 0 0 0 0 -2.5485 -0.5838 -0.1689 C 0 0 0 0 0 0 -3.8983 -0.8291 -0.2904 C 0 0 0 0 0 0 -4.8990 0.5935 -0.2654 S 0 0 0 0 0 0 -3.4866 1.6162 -0.0781 C 0 0 0 0 0 0 -3.5755 2.9720 0.0167 N 0 0 0 0 0 0 -4.5040 -2.1870 -0.4393 C 0 0 0 0 0 0 -3.4604 -3.2384 -0.8532 C 0 0 0 0 0 0 -2.1623 -3.0900 -0.0381 C 0 0 0 0 0 0 -1.5279 -1.6927 -0.1916 C 0 0 0 0 0 0 0.1111 1.0758 0.1159 N 0 0 0 0 0 0 1.3760 1.7827 0.2469 C 0 0 0 0 0 0 2.5728 0.8216 0.2489 C 0 0 0 0 0 0 3.9107 1.5592 0.3876 C 0 0 0 0 0 0 4.9646 0.6182 0.3815 O 0 0 0 0 0 0 -4.4707 7.7786 0.3224 H 0 0 0 0 0 0 -4.5585 5.2993 0.1274 H 0 0 0 0 0 0 -0.2366 5.3082 0.4244 H 0 0 0 0 0 0 -2.2448 8.8960 0.5601 H 0 0 0 0 0 0 -4.9528 -2.4767 0.5114 H 0 0 0 0 0 0 -5.3158 -2.1615 -1.1673 H 0 0 0 0 0 0 -3.8738 -4.2419 -0.7483 H 0 0 0 0 0 0 -3.2237 -3.1100 -1.9104 H 0 0 0 0 0 0 -2.3995 -3.2554 1.0139 H 0 0 0 0 0 0 -1.4420 -3.8616 -0.3121 H 0 0 0 0 0 0 -0.7873 -1.5551 0.5969 H 0 0 0 0 0 0 -0.9818 -1.6567 -1.1354 H 0 0 0 0 0 0 0.1419 0.0726 0.0251 H 0 0 0 0 0 0 1.4669 2.4959 -0.5740 H 0 0 0 0 0 0 1.3592 2.3651 1.1696 H 0 0 0 0 0 0 2.4703 0.1085 1.0682 H 0 0 0 0 0 0 2.5786 0.2397 -0.6740 H 0 0 0 0 0 0 4.0472 2.2632 -0.4348 H 0 0 0 0 0 0 3.9387 2.1305 1.3168 H 0 0 0 0 0 0 5.7883 1.0761 0.4677 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03387930 > -39.1238 > 0.000104936 > 1 > ZINC03387930-522 $$$$ ZINC03389417 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.2315 -1.0839 -3.3675 C 0 0 0 0 0 0 6.8602 -1.7287 -3.0951 C 0 0 0 0 0 0 5.8309 -1.3107 -4.1552 C 0 0 0 0 0 0 6.9102 -3.2567 -2.9549 C 0 0 0 0 0 0 7.8159 -4.0061 -3.7426 C 0 0 0 0 0 0 7.8874 -5.4061 -3.6284 C 0 0 0 0 0 0 7.0429 -6.0798 -2.7311 C 0 0 0 0 0 0 6.1232 -5.3540 -1.9541 C 0 0 0 0 0 0 6.0488 -3.9433 -2.0538 C 0 0 0 0 0 0 5.0877 -3.1905 -1.3249 N 0 0 0 0 0 0 4.4670 -3.4671 -0.1646 C 0 0 0 0 0 0 4.6355 -4.4949 0.4860 O 0 0 0 0 0 0 3.4969 -2.4110 0.3676 C 0 0 0 0 0 0 3.4786 -0.8444 -0.5635 S 0 0 0 0 0 0 2.2731 0.1019 0.4163 C 0 0 0 0 0 0 1.6019 -0.2081 1.4726 N 0 0 0 0 0 0 0.8807 0.9139 1.6945 N 0 0 0 0 0 0 0.2111 0.9537 2.4479 H 0 0 0 0 0 0 1.0651 1.8717 0.7927 C 0 0 0 0 0 0 0.4519 2.9307 0.7113 O 0 0 0 0 0 0 2.0132 1.3949 -0.0124 N 0 0 0 0 0 0 2.4167 1.9089 -1.2929 C 0 0 0 0 0 0 2.6150 3.3945 -1.5106 C 0 0 0 0 0 0 3.8114 2.4676 -1.4689 C 0 0 0 0 0 0 8.6227 -1.3375 -4.3523 H 0 0 0 0 0 0 8.1630 0.0034 -3.3249 H 0 0 0 0 0 0 8.9649 -1.3926 -2.6215 H 0 0 0 0 0 0 6.5447 -1.3098 -2.1396 H 0 0 0 0 0 0 4.8375 -1.6915 -3.9171 H 0 0 0 0 0 0 5.7583 -0.2253 -4.2308 H 0 0 0 0 0 0 6.1021 -1.6954 -5.1390 H 0 0 0 0 0 0 8.4699 -3.5201 -4.4495 H 0 0 0 0 0 0 8.5880 -5.9636 -4.2333 H 0 0 0 0 0 0 7.0905 -7.1555 -2.6442 H 0 0 0 0 0 0 5.4703 -5.9056 -1.2942 H 0 0 0 0 0 0 4.8884 -2.2748 -1.6959 H 0 0 0 0 0 0 3.7550 -2.2013 1.4062 H 0 0 0 0 0 0 2.4924 -2.8349 0.3714 H 0 0 0 0 0 0 2.0032 1.3768 -2.1482 H 0 0 0 0 0 0 2.3254 3.8018 -2.4773 H 0 0 0 0 0 0 2.4796 4.0693 -0.6670 H 0 0 0 0 0 0 4.4546 2.5235 -0.5924 H 0 0 0 0 0 0 4.3214 2.2613 -2.4079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03389417 > 27.9723 > 9.75747e-05 > 1 > ZINC03389417-523 $$$$ ZINC03393662 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.6069 1.4692 -2.4924 C 0 0 0 0 0 0 -2.0650 1.2396 -1.0736 C 0 0 1 0 0 0 -2.1291 0.1707 -0.8629 H 0 0 0 0 0 0 -0.5704 1.6231 -0.9699 C 0 0 0 0 0 0 0.0070 1.3295 0.4261 C 0 0 0 0 0 0 -0.9228 1.7751 1.5032 C 0 0 0 0 0 0 -2.2523 2.0601 1.3301 C 0 0 0 0 0 0 -2.8853 2.4615 2.5452 C 0 0 0 0 0 0 -2.0370 2.4779 3.6225 C 0 0 0 0 0 0 -0.4150 2.0121 3.1532 S 0 0 0 0 0 0 -2.3049 2.8440 5.0301 C 0 0 0 0 0 0 -3.3747 3.3693 5.3373 O 0 0 0 0 0 0 -1.3574 2.5457 5.9329 N 0 0 0 0 0 0 -1.4697 2.8135 7.2546 N 0 0 0 0 0 0 -0.4925 2.4830 8.0206 C 0 0 0 0 0 0 -0.5047 2.7255 9.4777 C 0 0 0 0 0 0 0.6311 2.3199 10.2174 C 0 0 0 0 0 0 0.6973 2.5159 11.6120 C 0 0 0 0 0 0 -0.3759 3.1229 12.2893 C 0 0 0 0 0 0 -1.5076 3.5289 11.5633 C 0 0 0 0 0 0 -1.5852 3.3388 10.1731 C 0 0 0 0 0 0 -2.7342 3.7713 9.5630 O 0 0 0 0 0 0 -2.5678 4.1190 12.1742 O 0 0 0 0 0 0 -2.9261 1.9675 -0.0107 C 0 0 0 0 0 0 -2.0372 0.9012 -3.2285 H 0 0 0 0 0 0 -3.6481 1.1548 -2.5710 H 0 0 0 0 0 0 -2.5553 2.5218 -2.7732 H 0 0 0 0 0 0 -0.4695 2.6900 -1.1751 H 0 0 0 0 0 0 0.0194 1.1077 -1.7288 H 0 0 0 0 0 0 0.1792 0.2577 0.5304 H 0 0 0 0 0 0 0.9782 1.8124 0.5390 H 0 0 0 0 0 0 -3.9308 2.7296 2.5994 H 0 0 0 0 0 0 -0.5059 2.1004 5.6269 H 0 0 0 0 0 0 0.3910 2.0027 7.5965 H 0 0 0 0 0 0 1.4678 1.8515 9.7191 H 0 0 0 0 0 0 1.5710 2.2012 12.1643 H 0 0 0 0 0 0 -0.3350 3.2777 13.3578 H 0 0 0 0 0 0 -2.7078 3.6066 8.6235 H 0 0 0 0 0 0 -3.1886 4.2925 11.4732 H 0 0 0 0 0 0 -3.1447 2.9782 -0.3576 H 0 0 0 0 0 0 -3.8919 1.4695 0.0833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03393662 > 2_S_24_4_1_3 > 9.37809 > 0.00010966 > 1 > 2_S_24_4_1_3 > 2_S_24_4_1_3 > ZINC03393662-524 $$$$ ZINC03393667 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.4625 -1.8879 1.1252 C 0 0 0 0 0 0 0.8363 -0.4008 1.0354 C 0 0 2 0 0 0 0.5964 0.0602 1.9951 H 0 0 0 0 0 0 -0.0097 0.3318 -0.0321 C 0 0 0 0 0 0 0.3008 1.8382 -0.0831 C 0 0 0 0 0 0 1.7693 2.0920 -0.0357 C 0 0 0 0 0 0 2.7143 1.1853 0.3693 C 0 0 0 0 0 0 4.0385 1.7154 0.3076 C 0 0 0 0 0 0 4.0872 3.0104 -0.1407 C 0 0 0 0 0 0 2.4840 3.6056 -0.5197 S 0 0 0 0 0 0 5.2547 3.8929 -0.3536 C 0 0 0 0 0 0 6.3943 3.4322 -0.2937 O 0 0 0 0 0 0 5.0087 5.1941 -0.5729 N 0 0 0 0 0 0 5.9774 6.1171 -0.7747 N 0 0 0 0 0 0 5.6166 7.3334 -0.9780 C 0 0 0 0 0 0 6.5857 8.4242 -1.2092 C 0 0 0 0 0 0 6.0684 9.7234 -1.4241 C 0 0 0 0 0 0 6.9270 10.8182 -1.6520 C 0 0 0 0 0 0 8.3208 10.6283 -1.6681 C 0 0 0 0 0 0 8.8434 9.3421 -1.4557 C 0 0 0 0 0 0 7.9977 8.2431 -1.2275 C 0 0 0 0 0 0 8.6118 7.0331 -1.0319 O 0 0 0 0 0 0 10.1821 9.1106 -1.4622 O 0 0 0 0 0 0 2.3563 -0.2089 0.8032 C 0 0 0 0 0 0 0.6631 -2.4066 0.1871 H 0 0 0 0 0 0 1.0299 -2.3889 1.9102 H 0 0 0 0 0 0 -0.5959 -2.0150 1.3547 H 0 0 0 0 0 0 -1.0757 0.1806 0.1421 H 0 0 0 0 0 0 0.2066 -0.1053 -1.0081 H 0 0 0 0 0 0 -0.1321 2.2798 -0.9813 H 0 0 0 0 0 0 -0.1702 2.3356 0.7654 H 0 0 0 0 0 0 4.9117 1.1419 0.5843 H 0 0 0 0 0 0 4.0545 5.5197 -0.5959 H 0 0 0 0 0 0 4.5562 7.5911 -0.9840 H 0 0 0 0 0 0 5.0013 9.8939 -1.4163 H 0 0 0 0 0 0 6.5182 11.8050 -1.8147 H 0 0 0 0 0 0 8.9874 11.4606 -1.8419 H 0 0 0 0 0 0 7.9707 6.3418 -0.8846 H 0 0 0 0 0 0 10.2696 8.1768 -1.2975 H 0 0 0 0 0 0 2.9027 -0.4769 1.7084 H 0 0 0 0 0 0 2.6922 -0.9065 0.0350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03393667 > 2_R_24_4_1_3 > 9.37809 > 0.000131355 > 1 > 2_R_24_4_1_3 > 2_R_24_4_1_3 > ZINC03393667-525 $$$$ ZINC03398403 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.2004 1.5790 2.4091 C 0 0 0 0 0 0 0.7536 1.9228 1.4332 C 0 0 0 0 0 0 0.7098 1.3192 0.1609 C 0 0 0 0 0 0 -0.2870 0.3658 -0.1509 C 0 0 0 0 0 0 -1.2433 0.0301 0.8383 C 0 0 0 0 0 0 -1.1984 0.6325 2.1109 C 0 0 0 0 0 0 -0.3027 -0.2545 -1.5071 C 0 0 0 0 0 0 0.4969 0.0368 -2.3978 O 0 0 0 0 0 0 -1.2754 -1.1685 -1.6589 O 0 0 0 0 0 0 -1.4245 -1.8285 -2.9127 C 0 0 0 0 0 0 -2.5652 -2.8473 -2.8457 C 0 0 0 0 0 0 -3.0260 -3.2910 -3.8953 O 0 0 0 0 0 0 -2.9690 -3.2168 -1.6169 N 0 0 0 0 0 0 -3.9577 -4.0725 -1.2355 C 0 0 0 0 0 0 -4.1663 -4.5366 0.0585 C 0 0 0 0 0 0 -5.3219 -5.3798 0.1425 C 0 0 0 0 0 0 -5.9398 -5.5667 -1.0373 C 0 0 0 0 0 0 -5.1833 -4.7180 -2.3373 S 0 0 0 0 0 0 -7.1480 -6.4095 -0.9979 C 0 0 0 0 0 0 -7.3375 -6.6278 0.5243 C 0 0 0 0 0 0 -6.0520 -6.1020 1.2265 C 0 0 0 0 0 0 -3.3055 -4.1568 1.2226 C 0 0 0 0 0 0 -2.6769 -3.1051 1.2827 O 0 0 0 0 0 0 -3.1842 -5.0756 2.1721 N 0 0 0 0 0 0 -0.1671 2.0410 3.3851 H 0 0 0 0 0 0 1.5203 2.6498 1.6592 H 0 0 0 0 0 0 1.4491 1.5921 -0.5796 H 0 0 0 0 0 0 -2.0219 -0.6910 0.6372 H 0 0 0 0 0 0 -1.9325 0.3653 2.8573 H 0 0 0 0 0 0 -1.6416 -1.1041 -3.6999 H 0 0 0 0 0 0 -0.5065 -2.3525 -3.1847 H 0 0 0 0 0 0 -2.4604 -2.7763 -0.8587 H 0 0 0 0 0 0 -8.0035 -5.9109 -1.4550 H 0 0 0 0 0 0 -6.9720 -7.3504 -1.5204 H 0 0 0 0 0 0 -8.1862 -6.0283 0.8565 H 0 0 0 0 0 0 -7.5621 -7.6650 0.7749 H 0 0 0 0 0 0 -6.2940 -5.4468 2.0644 H 0 0 0 0 0 0 -5.4604 -6.9354 1.6053 H 0 0 0 0 0 0 -3.6526 -5.9593 2.0677 H 0 0 0 0 0 0 -2.5819 -4.8752 2.9538 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03398403 > 0.255018 > 0.000172018 > 1 > ZINC03398403-526 $$$$ ZINC03400441 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.0250 1.7033 -0.0716 C 0 0 0 0 0 0 3.6109 2.1414 0.3376 C 0 0 1 0 0 0 3.5843 2.2017 1.4270 H 0 0 0 0 0 0 3.2812 3.5563 -0.1927 C 0 0 0 0 0 0 1.8959 4.0401 0.2713 C 0 0 0 0 0 0 0.8709 2.9662 0.1322 C 0 0 0 0 0 0 1.1418 1.6315 -0.0225 C 0 0 0 0 0 0 -0.0447 0.8444 -0.1279 C 0 0 0 0 0 0 -1.1975 1.5834 -0.0537 C 0 0 0 0 0 0 -0.8417 3.2880 0.1322 S 0 0 0 0 0 0 -2.6076 1.1460 -0.1320 C 0 0 0 0 0 0 -2.8876 -0.0119 -0.4450 O 0 0 0 0 0 0 -3.5548 2.0391 0.1792 N 0 0 0 0 0 0 -4.8982 1.6861 0.1408 N 0 0 0 0 0 0 -5.9309 2.6043 0.2473 C 0 0 0 0 0 0 -5.7399 3.9278 0.4079 C 0 0 0 0 0 0 -7.2805 2.0236 0.1123 C 0 0 0 0 0 0 -7.5990 0.7955 0.7358 C 0 0 0 0 0 0 -8.8896 0.2442 0.6182 C 0 0 0 0 0 0 -9.8787 0.9163 -0.1217 C 0 0 0 0 0 0 -9.5767 2.1436 -0.7423 C 0 0 0 0 0 0 -8.2854 2.6935 -0.6216 C 0 0 0 0 0 0 -11.1240 0.3731 -0.2296 O 0 0 0 0 0 0 2.5463 1.0992 -0.0886 C 0 0 0 0 0 0 5.1243 1.6393 -1.1558 H 0 0 0 0 0 0 5.7754 2.4074 0.2892 H 0 0 0 0 0 0 5.2686 0.7246 0.3430 H 0 0 0 0 0 0 4.0433 4.2752 0.1104 H 0 0 0 0 0 0 3.2983 3.5324 -1.2833 H 0 0 0 0 0 0 1.9479 4.3438 1.3173 H 0 0 0 0 0 0 1.5986 4.9240 -0.2940 H 0 0 0 0 0 0 -0.0251 -0.2281 -0.2583 H 0 0 0 0 0 0 -3.3474 2.9850 0.4587 H 0 0 0 0 0 0 -5.0799 0.7238 -0.1302 H 0 0 0 0 0 0 -6.5786 4.6057 0.4733 H 0 0 0 0 0 0 -4.7580 4.3679 0.4818 H 0 0 0 0 0 0 -6.8568 0.2725 1.3210 H 0 0 0 0 0 0 -9.1215 -0.6946 1.0998 H 0 0 0 0 0 0 -10.3245 2.6725 -1.3140 H 0 0 0 0 0 0 -8.0648 3.6312 -1.1095 H 0 0 0 0 0 0 -11.7198 0.8882 -0.7504 H 0 0 0 0 0 0 2.6422 0.2037 0.5266 H 0 0 0 0 0 0 2.7467 0.7805 -1.1123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03400441 > 2_S_24_4_1_3 > -0.831152 > 0.000113225 > 1 > 2_S_24_4_1_3 > 2_S_24_4_1_3 > ZINC03400441-527 $$$$ ZINC03400444 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.6014 0.0907 0.1173 C 0 0 0 0 0 0 7.1252 -0.2300 0.3950 C 0 0 2 0 0 0 7.0495 -0.5781 1.4266 H 0 0 0 0 0 0 6.6190 -1.3849 -0.5005 C 0 0 0 0 0 0 5.1627 -1.7682 -0.1827 C 0 0 0 0 0 0 4.3058 -0.5590 -0.0201 C 0 0 0 0 0 0 4.7682 0.7135 0.1943 C 0 0 0 0 0 0 3.7095 1.6638 0.3146 C 0 0 0 0 0 0 2.4621 1.1103 0.1806 C 0 0 0 0 0 0 2.5657 -0.6168 -0.0916 S 0 0 0 0 0 0 1.1314 1.7515 0.2474 C 0 0 0 0 0 0 1.0215 2.9317 0.5825 O 0 0 0 0 0 0 0.0667 1.0152 -0.0932 N 0 0 0 0 0 0 -1.2097 1.5638 -0.0641 N 0 0 0 0 0 0 -2.3656 0.8126 -0.2076 C 0 0 0 0 0 0 -2.3711 -0.5207 -0.3977 C 0 0 0 0 0 0 -3.6158 1.5852 -0.0775 C 0 0 0 0 0 0 -3.7369 2.8605 -0.6755 C 0 0 0 0 0 0 -4.9328 3.5956 -0.5627 C 0 0 0 0 0 0 -6.0238 3.0626 0.1466 C 0 0 0 0 0 0 -5.9190 1.7907 0.7414 C 0 0 0 0 0 0 -4.7220 1.0569 0.6256 C 0 0 0 0 0 0 -7.1760 3.7832 0.2501 O 0 0 0 0 0 0 6.2353 1.0326 0.2722 C 0 0 0 0 0 0 8.7494 0.4302 -0.9084 H 0 0 0 0 0 0 8.9651 0.8744 0.7828 H 0 0 0 0 0 0 9.2307 -0.7866 0.2705 H 0 0 0 0 0 0 7.2599 -2.2624 -0.4070 H 0 0 0 0 0 0 6.6802 -1.0698 -1.5432 H 0 0 0 0 0 0 5.1322 -2.3479 0.7405 H 0 0 0 0 0 0 4.7648 -2.4128 -0.9670 H 0 0 0 0 0 0 3.8852 2.7155 0.4898 H 0 0 0 0 0 0 0.1352 0.0541 -0.3887 H 0 0 0 0 0 0 -1.2506 2.5367 0.2258 H 0 0 0 0 0 0 -3.3001 -1.0642 -0.4914 H 0 0 0 0 0 0 -1.4646 -1.1008 -0.4684 H 0 0 0 0 0 0 -2.9149 3.2794 -1.2372 H 0 0 0 0 0 0 -5.0138 4.5688 -1.0246 H 0 0 0 0 0 0 -6.7471 1.3669 1.2895 H 0 0 0 0 0 0 -4.6522 0.0863 1.0937 H 0 0 0 0 0 0 -7.8510 3.3515 0.7498 H 0 0 0 0 0 0 6.4337 1.7041 1.1084 H 0 0 0 0 0 0 6.5171 1.5835 -0.6260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03400444 > 2_R_24_4_1_3 > -0.824893 > 8.54025e-05 > 1 > 2_R_24_4_1_3 > 2_R_24_4_1_3 > ZINC03400444-528 $$$$ ZINC03415256 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.0850 0.6633 0.0913 C 0 0 0 0 0 0 -1.1427 1.3510 0.1610 C 0 0 0 0 0 0 -1.2271 2.7087 -0.2346 C 0 0 0 0 0 0 -0.0642 3.3514 -0.7014 C 0 0 0 0 0 0 1.1640 2.6654 -0.7727 C 0 0 0 0 0 0 1.2520 1.3140 -0.3636 C 0 0 0 0 0 0 2.5483 0.5559 -0.4412 C 0 0 0 0 0 0 2.5459 -0.6639 -0.6009 O 0 0 0 0 0 0 3.6419 1.3073 -0.2342 N 0 0 0 0 0 0 4.9608 0.9745 -0.2763 C 0 0 0 0 0 0 6.0139 1.8254 0.0102 C 0 0 0 0 0 0 7.2954 1.2104 -0.1667 C 0 0 0 0 0 0 7.2192 -0.1005 -0.5496 C 0 0 0 0 0 0 5.5698 -0.6114 -0.7258 S 0 0 0 0 0 0 5.8357 3.2551 0.4188 C 0 0 0 0 0 0 4.8426 3.9188 0.1362 O 0 0 0 0 0 0 6.7927 3.7567 1.1905 N 0 0 0 0 0 0 -2.3820 3.4587 -0.2022 O 0 0 0 0 0 0 -3.5754 2.8387 0.2575 C 0 0 0 0 0 0 -4.7219 3.8584 0.2005 C 0 0 1 0 0 0 -4.6775 4.4318 -0.7276 H 0 0 0 0 0 0 -6.1092 3.2390 0.3590 C 0 0 0 0 0 0 -6.9546 4.3828 0.9018 C 0 0 0 0 0 0 -5.9267 5.4159 1.3711 C 0 0 0 0 0 0 -4.6796 4.7396 1.3124 O 0 0 0 0 0 0 0.1335 -0.3744 0.3911 H 0 0 0 0 0 0 -2.0045 0.8107 0.5205 H 0 0 0 0 0 0 -0.1191 4.3846 -1.0122 H 0 0 0 0 0 0 2.0300 3.1899 -1.1510 H 0 0 0 0 0 0 3.4547 2.2840 -0.0490 H 0 0 0 0 0 0 8.2218 1.7446 -0.0164 H 0 0 0 0 0 0 8.0194 -0.7984 -0.7516 H 0 0 0 0 0 0 7.5640 3.1790 1.4784 H 0 0 0 0 0 0 6.6884 4.7052 1.5127 H 0 0 0 0 0 0 -3.8113 1.9970 -0.3956 H 0 0 0 0 0 0 -3.4596 2.4596 1.2741 H 0 0 0 0 0 0 -6.4940 2.8292 -0.5752 H 0 0 0 0 0 0 -6.0751 2.4319 1.0922 H 0 0 0 0 0 0 -7.5877 4.0443 1.7226 H 0 0 0 0 0 0 -7.5999 4.8074 0.1321 H 0 0 0 0 0 0 -6.1279 5.7826 2.3780 H 0 0 0 0 0 0 -5.9041 6.2721 0.6951 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03415256 > 20_R_25_19_22_21 > 9.197 > 5.47503e-05 > 1 > 20_R_25_19_22_21 > 20_R_25_19_22_21 > ZINC03415256-529 $$$$ ZINC03415262 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.0046 -2.5982 -0.4917 C 0 0 0 0 0 0 0.1517 -3.9979 -0.4433 C 0 0 0 0 0 0 -0.9513 -4.8347 -0.1426 C 0 0 0 0 0 0 -2.2051 -4.2409 0.0990 C 0 0 0 0 0 0 -2.3631 -2.8423 0.0521 C 0 0 0 0 0 0 -1.2628 -2.0052 -0.2309 C 0 0 0 0 0 0 -1.4543 -0.5145 -0.2889 C 0 0 0 0 0 0 -2.5473 -0.0392 -0.5930 O 0 0 0 0 0 0 -0.3725 0.1984 0.0647 N 0 0 0 0 0 0 -0.1911 1.5451 0.1285 C 0 0 0 0 0 0 1.0279 2.1890 0.2494 C 0 0 0 0 0 0 0.8995 3.6116 0.3612 C 0 0 0 0 0 0 -0.3953 4.0467 0.2889 C 0 0 0 0 0 0 -1.4979 2.7192 0.1039 S 0 0 0 0 0 0 2.3428 1.4720 0.2958 C 0 0 0 0 0 0 2.4599 0.2944 0.6230 O 0 0 0 0 0 0 3.3927 2.1668 -0.1263 N 0 0 0 0 0 0 -0.8891 -6.2090 -0.0712 O 0 0 0 0 0 0 0.3654 -6.8401 -0.2893 C 0 0 0 0 0 0 0.1928 -8.3587 -0.1417 C 0 0 2 0 0 0 -0.4466 -8.5895 0.7128 H 0 0 0 0 0 0 1.5100 -9.1229 -0.0224 C 0 0 0 0 0 0 1.1629 -10.5186 -0.5218 C 0 0 0 0 0 0 -0.1768 -10.3348 -1.2399 C 0 0 0 0 0 0 -0.3553 -8.9285 -1.3203 O 0 0 0 0 0 0 0.8540 -1.9903 -0.7389 H 0 0 0 0 0 0 1.1300 -4.4048 -0.6467 H 0 0 0 0 0 0 -3.0563 -4.8682 0.3200 H 0 0 0 0 0 0 -3.3363 -2.4080 0.2350 H 0 0 0 0 0 0 0.4432 -0.3522 0.2978 H 0 0 0 0 0 0 1.7497 4.2638 0.4944 H 0 0 0 0 0 0 -0.7785 5.0559 0.3415 H 0 0 0 0 0 0 3.2732 3.1066 -0.4640 H 0 0 0 0 0 0 4.2884 1.7067 -0.1391 H 0 0 0 0 0 0 0.7635 -6.6016 -1.2769 H 0 0 0 0 0 0 1.0751 -6.4850 0.4595 H 0 0 0 0 0 0 2.2595 -8.6777 -0.6781 H 0 0 0 0 0 0 1.9059 -9.1189 0.9935 H 0 0 0 0 0 0 1.9326 -10.8941 -1.1968 H 0 0 0 0 0 0 1.0617 -11.2273 0.3009 H 0 0 0 0 0 0 -0.1894 -10.7898 -2.2307 H 0 0 0 0 0 0 -0.9903 -10.7683 -0.6559 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03415262 > 20_S_25_19_22_21 > 9.73256 > 0.000113303 > 1 > 20_S_25_19_22_21 > 20_S_25_19_22_21 > ZINC03415262-530 $$$$ ZINC03417290 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.4765 0.1592 -0.3671 C 0 0 0 0 0 0 -0.1418 1.6210 -0.0198 C 0 0 1 0 0 0 -0.7304 2.2927 -0.6467 H 0 0 0 0 0 0 -0.5046 1.9177 1.4424 C 0 0 0 0 0 0 0.3987 2.0394 2.2705 O 0 0 0 0 0 0 -1.8136 2.0200 1.7118 N 0 0 0 0 0 0 -2.4855 2.2618 2.9393 C 0 0 0 0 0 0 -1.8452 2.6957 4.1254 C 0 0 0 0 0 0 -2.5871 2.9205 5.3064 C 0 0 0 0 0 0 -3.9836 2.7088 5.2823 C 0 0 0 0 0 0 -4.6281 2.2875 4.1041 C 0 0 0 0 0 0 -3.8838 2.0634 2.9208 C 0 0 0 0 0 0 -4.4430 1.6557 1.7255 O 0 0 0 0 0 0 -5.8442 1.4257 1.6820 C 0 0 0 0 0 0 -1.9181 3.3721 6.5439 N 0 3 0 0 0 0 -2.6071 3.5255 7.5479 O 0 0 0 0 0 0 -0.7095 3.5766 6.5134 O 0 5 0 0 0 0 1.2667 1.8968 -0.2532 N 0 0 0 0 0 0 1.9345 2.1042 -1.4044 C 0 0 0 0 0 0 1.2880 2.0627 -2.6595 C 0 0 0 0 0 0 2.0185 2.2870 -3.8425 C 0 0 0 0 0 0 3.3993 2.5556 -3.7826 C 0 0 0 0 0 0 4.0521 2.6003 -2.5329 C 0 0 0 0 0 0 3.3175 2.3755 -1.3514 C 0 0 0 0 0 0 5.7858 2.9350 -2.4058 S 0 0 0 0 0 0 6.4559 3.1580 -4.0764 C 0 0 0 0 0 0 -1.5356 -0.0567 -0.2225 H 0 0 0 0 0 0 -0.2384 -0.0733 -1.4045 H 0 0 0 0 0 0 0.0884 -0.5327 0.2597 H 0 0 0 0 0 0 -2.4338 1.8394 0.9368 H 0 0 0 0 0 0 -0.7803 2.8688 4.1518 H 0 0 0 0 0 0 -4.5694 2.8751 6.1752 H 0 0 0 0 0 0 -5.6973 2.1452 4.1369 H 0 0 0 0 0 0 -6.1250 1.1025 0.6796 H 0 0 0 0 0 0 -6.1415 0.6386 2.3763 H 0 0 0 0 0 0 -6.4051 2.3349 1.9032 H 0 0 0 0 0 0 1.7500 2.0472 0.6298 H 0 0 0 0 0 0 0.2304 1.8604 -2.7314 H 0 0 0 0 0 0 1.5169 2.2531 -4.7982 H 0 0 0 0 0 0 3.9383 2.7245 -4.7012 H 0 0 0 0 0 0 3.8302 2.4119 -0.4014 H 0 0 0 0 0 0 7.5256 3.3605 -4.0230 H 0 0 0 0 0 0 6.3084 2.2577 -4.6731 H 0 0 0 0 0 0 5.9741 3.9992 -4.5750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03417290 > 2_S_18_4_1_3 > -5.3401 > 0.000109903 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03417290-531 $$$$ ZINC03417293 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -3.6282 -1.1732 2.0074 C 0 0 0 0 0 0 -3.6287 -0.6416 0.5628 C 0 0 2 0 0 0 -3.5062 -1.4713 -0.1352 H 0 0 0 0 0 0 -2.4508 0.3197 0.3485 C 0 0 0 0 0 0 -2.6724 1.5281 0.2617 O 0 0 0 0 0 0 -1.2384 -0.2469 0.2746 N 0 0 0 0 0 0 0.0439 0.3395 0.1058 C 0 0 0 0 0 0 0.2598 1.6873 -0.2708 C 0 0 0 0 0 0 1.5696 2.1939 -0.4243 C 0 0 0 0 0 0 2.6635 1.3288 -0.1994 C 0 0 0 0 0 0 2.4562 -0.0148 0.1651 C 0 0 0 0 0 0 1.1432 -0.5218 0.3177 C 0 0 0 0 0 0 0.8580 -1.8273 0.6668 O 0 0 0 0 0 0 1.9434 -2.7114 0.9089 C 0 0 0 0 0 0 1.7939 3.6007 -0.8162 N 0 3 0 0 0 0 0.8173 4.3092 -1.0348 O 0 0 0 0 0 0 2.9525 3.9949 -0.9084 O 0 5 0 0 0 0 -4.8838 0.0273 0.2600 N 0 0 0 0 0 0 -6.0990 -0.4843 -0.0155 C 0 0 0 0 0 0 -6.3353 -1.8767 -0.0344 C 0 0 0 0 0 0 -7.6189 -2.3753 -0.3293 C 0 0 0 0 0 0 -8.6766 -1.4889 -0.6089 C 0 0 0 0 0 0 -8.4484 -0.0969 -0.5936 C 0 0 0 0 0 0 -7.1624 0.3980 -0.2982 C 0 0 0 0 0 0 -9.7453 1.0573 -0.9393 S 0 0 0 0 0 0 -11.2727 0.1328 -1.2583 C 0 0 0 0 0 0 -4.4494 -1.8678 2.1816 H 0 0 0 0 0 0 -2.7033 -1.7012 2.2419 H 0 0 0 0 0 0 -3.7326 -0.3586 2.7258 H 0 0 0 0 0 0 -1.2137 -1.2449 0.4200 H 0 0 0 0 0 0 -0.5691 2.3539 -0.4534 H 0 0 0 0 0 0 3.6735 1.6967 -0.3116 H 0 0 0 0 0 0 3.3253 -0.6354 0.3202 H 0 0 0 0 0 0 2.5613 -2.8381 0.0189 H 0 0 0 0 0 0 2.5651 -2.3637 1.7352 H 0 0 0 0 0 0 1.5546 -3.6927 1.1811 H 0 0 0 0 0 0 -4.7354 1.0284 0.1520 H 0 0 0 0 0 0 -5.5406 -2.5762 0.1750 H 0 0 0 0 0 0 -7.7915 -3.4412 -0.3412 H 0 0 0 0 0 0 -9.6509 -1.8933 -0.8323 H 0 0 0 0 0 0 -7.0019 1.4661 -0.2892 H 0 0 0 0 0 0 -12.0881 0.8249 -1.4689 H 0 0 0 0 0 0 -11.1519 -0.5241 -2.1198 H 0 0 0 0 0 0 -11.5486 -0.4653 -0.3897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03417293 > 2_R_18_4_1_3 > -5.3401 > 6.22081e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03417293-532 $$$$ ZINC03419853 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -1.6242 4.0245 4.5655 C 0 0 0 0 0 0 -2.4280 2.7588 4.2180 C 0 0 1 0 0 0 -2.3885 2.0580 5.0532 H 0 0 0 0 0 0 -3.9032 3.1158 3.9813 C 0 0 0 0 0 0 -4.3366 3.1471 2.8295 O 0 0 0 0 0 0 -4.6236 3.3745 5.0817 N 0 0 0 0 0 0 -5.9898 3.7350 5.2239 C 0 0 0 0 0 0 -6.9145 3.8501 4.1568 C 0 0 0 0 0 0 -8.2510 4.2142 4.4155 C 0 0 0 0 0 0 -8.6752 4.4645 5.7348 C 0 0 0 0 0 0 -7.7597 4.3494 6.7982 C 0 0 0 0 0 0 -6.4246 3.9859 6.5412 C 0 0 0 0 0 0 -5.5454 3.8747 7.5673 F 0 0 0 0 0 0 -1.8683 2.0988 3.0502 N 0 0 0 0 0 0 -0.7670 1.3388 2.9018 C 0 0 0 0 0 0 0.1019 1.0652 3.9809 C 0 0 0 0 0 0 1.2529 0.2698 3.7997 C 0 0 0 0 0 0 1.5143 -0.2696 2.5187 C 0 0 0 0 0 0 0.6488 -0.0019 1.4417 C 0 0 0 0 0 0 -0.5003 0.8057 1.6209 C 0 0 0 0 0 0 -1.3946 1.1067 0.6120 O 0 0 0 0 0 0 -1.1336 0.6066 -0.6905 C 0 0 0 0 0 0 2.0693 0.0312 4.9419 N 0 0 0 0 0 0 3.3308 -0.4285 5.0097 C 0 0 0 0 0 0 4.0277 -0.7204 4.0424 O 0 0 0 0 0 0 3.9096 -0.5679 6.4110 C 0 0 0 0 0 0 -0.5757 3.7982 4.7555 H 0 0 0 0 0 0 -1.6581 4.7466 3.7481 H 0 0 0 0 0 0 -2.0156 4.5183 5.4555 H 0 0 0 0 0 0 -4.1196 3.3198 5.9534 H 0 0 0 0 0 0 -6.6281 3.6648 3.1330 H 0 0 0 0 0 0 -8.9507 4.3006 3.5963 H 0 0 0 0 0 0 -9.7006 4.7436 5.9303 H 0 0 0 0 0 0 -8.0772 4.5389 7.8127 H 0 0 0 0 0 0 -2.4668 2.1762 2.2293 H 0 0 0 0 0 0 -0.1129 1.4738 4.9554 H 0 0 0 0 0 0 2.3706 -0.9009 2.3347 H 0 0 0 0 0 0 0.8912 -0.4349 0.4842 H 0 0 0 0 0 0 -1.1320 -0.4841 -0.7058 H 0 0 0 0 0 0 -0.1830 0.9765 -1.0770 H 0 0 0 0 0 0 -1.9178 0.9439 -1.3682 H 0 0 0 0 0 0 1.6591 0.2811 5.8267 H 0 0 0 0 0 0 3.3033 -1.2456 7.0118 H 0 0 0 0 0 0 4.9219 -0.9710 6.3639 H 0 0 0 0 0 0 3.9543 0.4022 6.9057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03419853 > 2_S_14_4_1_3 > -14.2803 > 0.000113447 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC03419853-533 $$$$ ZINC03420637 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.1719 3.5370 0.0064 C 0 0 0 0 0 0 1.2586 2.1315 -0.0023 C 0 0 0 0 0 0 0.0907 1.3350 0.0051 C 0 0 0 0 0 0 -1.1708 1.9786 0.0213 C 0 0 0 0 0 0 -1.2559 3.3845 0.0300 C 0 0 0 0 0 0 -0.0862 4.1732 0.0226 C 0 0 0 0 0 0 -0.1726 5.6939 0.0319 C 0 0 0 0 0 0 -0.8507 6.2254 1.3108 C 0 0 0 0 0 0 -0.9078 7.7624 1.3191 C 0 0 0 0 0 0 -1.6077 8.3010 0.0607 C 0 0 0 0 0 0 -0.9333 7.7764 -1.2173 C 0 0 0 0 0 0 -0.8762 6.2395 -1.2271 C 0 0 0 0 0 0 0.2259 -0.1519 -0.0046 C 0 0 0 0 0 0 1.3191 -0.7210 -0.0187 O 0 0 0 0 0 0 -1.0696 -0.9702 0.0039 C 0 0 0 0 0 0 -0.7983 -2.7736 -0.0088 S 0 0 0 0 0 0 -2.4783 -3.2772 0.0053 C 0 0 0 0 0 0 -2.8159 -4.5717 0.0017 N 0 0 0 0 0 0 -2.1947 -5.3609 -0.0087 H 0 0 0 0 0 0 -4.1488 -4.5261 0.0153 C 0 0 0 0 0 0 -4.6476 -3.2943 0.0268 N 0 0 0 0 0 0 -3.5403 -2.4636 0.0202 N 0 0 0 0 0 0 -4.8980 -5.6816 0.0166 N 0 0 0 0 0 0 2.0803 4.1221 0.0005 H 0 0 0 0 0 0 2.2339 1.6640 -0.0147 H 0 0 0 0 0 0 -2.0929 1.4163 0.0275 H 0 0 0 0 0 0 -2.2278 3.8564 0.0424 H 0 0 0 0 0 0 0.8489 6.0780 0.0237 H 0 0 0 0 0 0 -1.8627 5.8281 1.3937 H 0 0 0 0 0 0 -0.3094 5.8732 2.1898 H 0 0 0 0 0 0 0.1041 8.1658 1.3765 H 0 0 0 0 0 0 -1.4283 8.1099 2.2123 H 0 0 0 0 0 0 -1.5971 9.3917 0.0667 H 0 0 0 0 0 0 -2.6574 8.0038 0.0697 H 0 0 0 0 0 0 0.0773 8.1805 -1.2906 H 0 0 0 0 0 0 -1.4716 8.1337 -2.0960 H 0 0 0 0 0 0 -0.3527 5.8971 -2.1208 H 0 0 0 0 0 0 -1.8897 5.8430 -1.2942 H 0 0 0 0 0 0 -1.6450 -0.7080 0.8916 H 0 0 0 0 0 0 -1.6626 -0.6982 -0.8692 H 0 0 0 0 0 0 -4.5074 -6.6099 0.0077 H 0 0 0 0 0 0 -5.9056 -5.6071 0.0270 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03420637 > -18.2132 > 0.000119387 > 1 > ZINC03420637-534 $$$$ ZINC03428816 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.4049 8.2985 0.0002 C 0 0 0 0 0 0 1.3305 8.6597 1.4585 C 0 0 0 0 0 0 1.3677 9.9544 1.9356 C 0 0 0 0 0 0 1.2635 10.0826 3.6701 S 0 0 0 0 0 0 1.1621 8.3424 3.8315 C 0 0 0 0 0 0 1.2104 7.7045 2.5552 C 0 0 0 0 0 0 1.1320 6.2905 2.6240 C 0 0 0 0 0 0 1.0236 5.6727 3.8143 N 0 0 0 0 0 0 0.9910 6.4061 4.9232 C 0 0 0 0 0 0 1.0526 7.7282 5.0417 N 0 0 0 0 0 0 1.1620 5.5194 1.5230 N 0 0 0 0 0 0 1.0892 4.0662 1.4801 C 0 0 0 0 0 0 1.1517 3.5295 0.0443 C 0 0 0 0 0 0 1.0762 2.0155 0.0021 C 0 0 0 0 0 0 -0.1777 1.3721 -0.0889 C 0 0 0 0 0 0 -0.2484 -0.0350 -0.1229 C 0 0 0 0 0 0 0.9352 -0.7942 -0.0607 C 0 0 0 0 0 0 2.1899 -0.1611 0.0279 C 0 0 0 0 0 0 2.2591 1.2463 0.0616 C 0 0 0 0 0 0 0.8331 -2.5807 -0.1283 S 0 0 0 0 0 0 2.1735 -3.1212 -0.3896 O 0 0 0 0 0 0 0.0151 -3.0694 0.9885 O 0 0 0 0 0 0 -0.0649 -2.8542 -1.5449 N 0 0 0 0 0 0 1.4850 11.2058 1.1269 C 0 0 0 0 0 0 2.2704 7.6681 -0.2060 H 0 0 0 0 0 0 0.5118 7.7599 -0.3184 H 0 0 0 0 0 0 1.4917 9.1741 -0.6429 H 0 0 0 0 0 0 0.9031 5.8548 5.8479 H 0 0 0 0 0 0 1.2441 6.0180 0.6517 H 0 0 0 0 0 0 0.1642 3.7443 1.9615 H 0 0 0 0 0 0 1.9085 3.6538 2.0713 H 0 0 0 0 0 0 2.0757 3.8508 -0.4387 H 0 0 0 0 0 0 0.3332 3.9407 -0.5482 H 0 0 0 0 0 0 -1.0883 1.9531 -0.1285 H 0 0 0 0 0 0 -1.2002 -0.5420 -0.1911 H 0 0 0 0 0 0 3.0898 -0.7575 0.0733 H 0 0 0 0 0 0 3.2222 1.7310 0.1373 H 0 0 0 0 0 0 0.5388 -2.6862 -2.3461 H 0 0 0 0 0 0 -0.3827 -3.8207 -1.5320 H 0 0 0 0 0 0 1.4907 12.0912 1.7634 H 0 0 0 0 0 0 2.4084 11.2086 0.5476 H 0 0 0 0 0 0 0.6479 11.3009 0.4351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03428816 > -53.9731 > 7.05102e-05 > 1 > ZINC03428816-535 $$$$ ZINC03429018 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 2.3821 5.4252 1.9263 C 0 0 0 0 0 0 2.5838 5.1010 0.4355 C 0 0 1 0 0 0 1.7808 5.5502 -0.1508 H 0 0 0 0 0 0 3.9106 5.6939 -0.0625 C 0 0 0 0 0 0 4.8764 4.9488 -0.2293 O 0 0 0 0 0 0 3.9181 7.0206 -0.2692 N 0 0 0 0 0 0 4.9733 7.8577 -0.7232 C 0 0 0 0 0 0 4.8410 9.2451 -0.4961 C 0 0 0 0 0 0 5.8385 10.1391 -0.9321 C 0 0 0 0 0 0 6.9737 9.6549 -1.6064 C 0 0 0 0 0 0 7.1100 8.2764 -1.8482 C 0 0 0 0 0 0 6.1145 7.3795 -1.4135 C 0 0 0 0 0 0 7.9301 10.5155 -2.0254 F 0 0 0 0 0 0 2.5530 3.6652 0.2136 N 0 0 0 0 0 0 1.5249 2.7990 0.1436 C 0 0 0 0 0 0 0.1912 3.2026 0.3735 C 0 0 0 0 0 0 -0.8695 2.2765 0.2866 C 0 0 0 0 0 0 -0.5751 0.9278 -0.0198 C 0 0 0 0 0 0 0.7524 0.5228 -0.2533 C 0 0 0 0 0 0 1.8162 1.4542 -0.1769 C 0 0 0 0 0 0 3.1408 1.1296 -0.3969 O 0 0 0 0 0 0 3.4582 -0.2116 -0.7364 C 0 0 0 0 0 0 -2.1833 2.7562 0.5533 N 0 0 0 0 0 0 -3.3693 2.2090 0.2359 C 0 0 0 0 0 0 -3.5166 1.1612 -0.3864 O 0 0 0 0 0 0 -4.5992 2.9879 0.6818 C 0 0 0 0 0 0 3.1817 4.9948 2.5315 H 0 0 0 0 0 0 2.3760 6.5002 2.1081 H 0 0 0 0 0 0 1.4405 5.0270 2.3025 H 0 0 0 0 0 0 3.0618 7.4861 -0.0189 H 0 0 0 0 0 0 3.9781 9.6386 0.0204 H 0 0 0 0 0 0 5.7377 11.1989 -0.7518 H 0 0 0 0 0 0 7.9797 7.9074 -2.3709 H 0 0 0 0 0 0 6.2473 6.3297 -1.6284 H 0 0 0 0 0 0 3.4653 3.2871 -0.0387 H 0 0 0 0 0 0 -0.0213 4.2322 0.6130 H 0 0 0 0 0 0 -1.3514 0.1794 -0.0759 H 0 0 0 0 0 0 0.9262 -0.5153 -0.4881 H 0 0 0 0 0 0 3.1790 -0.9015 0.0610 H 0 0 0 0 0 0 2.9720 -0.5140 -1.6649 H 0 0 0 0 0 0 4.5345 -0.2990 -0.8850 H 0 0 0 0 0 0 -2.2341 3.6534 1.0071 H 0 0 0 0 0 0 -4.6278 3.9665 0.2029 H 0 0 0 0 0 0 -5.5075 2.4501 0.4077 H 0 0 0 0 0 0 -4.5986 3.1213 1.7635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03429018 > 2_S_14_4_1_3 > -11.9321 > 6.99858e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC03429018-536 $$$$ ZINC03429020 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -5.8005 4.0085 1.1068 C 0 0 0 0 0 0 -6.0140 3.4253 -0.3013 C 0 0 2 0 0 0 -5.3005 3.8708 -0.9962 H 0 0 0 0 0 0 -7.4256 3.7596 -0.8066 C 0 0 0 0 0 0 -8.2897 2.8826 -0.7988 O 0 0 0 0 0 0 -7.6169 5.0241 -1.2157 N 0 0 0 0 0 0 -8.7901 5.6388 -1.7316 C 0 0 0 0 0 0 -9.8842 4.9169 -2.2694 C 0 0 0 0 0 0 -11.0058 5.6007 -2.7782 C 0 0 0 0 0 0 -11.0437 7.0062 -2.7626 C 0 0 0 0 0 0 -9.9571 7.7306 -2.2407 C 0 0 0 0 0 0 -8.8339 7.0502 -1.7312 C 0 0 0 0 0 0 -12.1211 7.6618 -3.2526 F 0 0 0 0 0 0 -5.8015 1.9878 -0.2993 N 0 0 0 0 0 0 -4.6709 1.2569 -0.2941 C 0 0 0 0 0 0 -3.3948 1.8558 -0.2083 C 0 0 0 0 0 0 -2.2246 1.0677 -0.2124 C 0 0 0 0 0 0 -2.3490 -0.3389 -0.2879 C 0 0 0 0 0 0 -3.6189 -0.9389 -0.3774 C 0 0 0 0 0 0 -4.7931 -0.1477 -0.3843 C 0 0 0 0 0 0 -6.0704 -0.6665 -0.4732 O 0 0 0 0 0 0 -6.2198 -2.0739 -0.5809 C 0 0 0 0 0 0 -0.9770 1.7445 -0.1009 N 0 0 0 0 0 0 0.2583 1.3057 -0.3986 C 0 0 0 0 0 0 0.5195 0.1979 -0.8582 O 0 0 0 0 0 0 1.3899 2.2939 -0.1520 C 0 0 0 0 0 0 -5.9301 5.0909 1.1191 H 0 0 0 0 0 0 -6.5124 3.5849 1.8172 H 0 0 0 0 0 0 -4.8008 3.7970 1.4843 H 0 0 0 0 0 0 -6.8209 5.6270 -1.0914 H 0 0 0 0 0 0 -9.8855 3.8380 -2.3098 H 0 0 0 0 0 0 -11.8389 5.0466 -3.1842 H 0 0 0 0 0 0 -9.9904 8.8098 -2.2338 H 0 0 0 0 0 0 -8.0112 7.6264 -1.3344 H 0 0 0 0 0 0 -6.6644 1.4629 -0.4359 H 0 0 0 0 0 0 -3.3118 2.9289 -0.1444 H 0 0 0 0 0 0 -1.4829 -0.9836 -0.2726 H 0 0 0 0 0 0 -3.6622 -2.0148 -0.4376 H 0 0 0 0 0 0 -5.7334 -2.4593 -1.4781 H 0 0 0 0 0 0 -5.8213 -2.5854 0.2962 H 0 0 0 0 0 0 -7.2798 -2.3180 -0.6507 H 0 0 0 0 0 0 -1.0284 2.7025 0.2043 H 0 0 0 0 0 0 1.2701 3.1782 -0.7777 H 0 0 0 0 0 0 1.4130 2.5991 0.8941 H 0 0 0 0 0 0 2.3505 1.8367 -0.3923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03429020 > 2_R_14_4_1_3 > -11.9312 > 0.000140501 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC03429020-537 $$$$ ZINC03433947 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.2527 8.2728 9.3690 C 0 0 0 0 0 0 0.7769 7.6808 10.6855 C 0 0 0 0 0 0 1.2337 8.2425 11.8970 C 0 0 0 0 0 0 0.8134 7.7132 13.1314 C 0 0 0 0 0 0 -0.0698 6.6190 13.1596 C 0 0 0 0 0 0 -0.5301 6.0552 11.9551 C 0 0 0 0 0 0 -0.1071 6.5734 10.7105 C 0 0 0 0 0 0 -0.5591 6.0607 9.5481 N 0 0 0 0 0 0 -0.7673 4.7941 9.0581 C 0 0 0 0 0 0 -1.0573 4.7757 7.7717 N 0 0 0 0 0 0 -1.2364 3.5386 7.3179 C 0 0 0 0 0 0 -1.1656 2.4039 8.0059 N 0 0 0 0 0 0 -0.8718 2.6206 9.2684 C 0 0 0 0 0 0 -0.6544 3.7625 9.8824 N 0 0 0 0 0 0 -0.7835 1.5080 10.0414 N 0 0 0 0 0 0 -1.5267 3.4067 5.8395 C 0 0 0 0 0 0 0.0351 3.3746 4.9132 S 0 0 0 0 0 0 -0.6008 2.8402 3.3691 C 0 0 0 0 0 0 0.0177 1.9605 2.5803 N 0 0 0 0 0 0 -0.6808 1.7052 1.3985 C 0 0 0 0 0 0 -1.8506 2.4157 1.2972 C 0 0 0 0 0 0 -2.1117 3.4369 2.6853 S 0 0 0 0 0 0 -0.1194 0.7361 0.4075 C 0 0 0 0 0 0 0.4157 8.7107 8.8251 H 0 0 0 0 0 0 1.9969 9.0531 9.5281 H 0 0 0 0 0 0 1.7071 7.5005 8.7473 H 0 0 0 0 0 0 1.9112 9.0836 11.8866 H 0 0 0 0 0 0 1.1675 8.1468 14.0555 H 0 0 0 0 0 0 -0.3977 6.2101 14.1038 H 0 0 0 0 0 0 -1.2132 5.2191 11.9955 H 0 0 0 0 0 0 -0.5595 6.7224 8.7925 H 0 0 0 0 0 0 -0.3062 1.6248 10.9194 H 0 0 0 0 0 0 -0.6683 0.6393 9.5480 H 0 0 0 0 0 0 -2.1441 4.2416 5.5077 H 0 0 0 0 0 0 -2.0849 2.4880 5.6545 H 0 0 0 0 0 0 -2.5702 2.4062 0.4924 H 0 0 0 0 0 0 0.0083 -0.2505 0.8534 H 0 0 0 0 0 0 0.8567 1.0639 0.0493 H 0 0 0 0 0 0 -0.7696 0.6251 -0.4601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03433947 > -225.156 > 0.00010276 > 1 > ZINC03433947-538 $$$$ ZINC03450375 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 1.6579 0.9864 -2.1509 C 0 0 0 0 0 0 1.3215 1.1387 -0.6770 C 0 0 0 0 0 0 1.7557 0.1363 0.2142 C 0 0 0 0 0 0 1.4665 0.2288 1.5853 C 0 0 0 0 0 0 0.7347 1.3222 2.0773 C 0 0 0 0 0 0 0.2804 2.3339 1.1990 C 0 0 0 0 0 0 0.5867 2.2508 -0.1861 C 0 0 0 0 0 0 0.1043 3.3509 -1.1294 C 0 0 0 0 0 0 -0.4502 3.4660 1.6544 N 0 0 0 0 0 0 -1.1577 3.6580 2.7828 C 0 0 0 0 0 0 -1.2785 2.8318 3.6839 O 0 0 0 0 0 0 -1.8533 5.0159 2.9165 C 0 0 0 0 0 0 -1.8733 5.6716 1.6510 O 0 0 0 0 0 0 -2.4103 6.8988 1.5372 C 0 0 0 0 0 0 -2.8985 7.5039 2.4906 O 0 0 0 0 0 0 -2.3297 7.4160 0.1335 C 0 0 0 0 0 0 -2.2056 6.4881 -0.9296 C 0 0 0 0 0 0 -2.1151 6.9142 -2.2634 C 0 0 0 0 0 0 -2.1579 8.2902 -2.5636 C 0 0 0 0 0 0 -2.2893 9.2255 -1.5193 C 0 0 0 0 0 0 -2.3743 8.8075 -0.1638 C 0 0 0 0 0 0 -2.4740 9.7057 0.8804 O 0 0 0 0 0 0 -2.6069 11.0904 0.5937 C 0 0 0 0 0 0 -2.0712 8.7102 -3.8366 N 0 0 0 0 0 0 -1.9533 5.7332 -3.5161 Cl 0 0 0 0 0 0 0.7502 0.9955 -2.7548 H 0 0 0 0 0 0 2.3095 1.7960 -2.4804 H 0 0 0 0 0 0 2.1737 0.0462 -2.3478 H 0 0 0 0 0 0 2.3166 -0.7133 -0.1481 H 0 0 0 0 0 0 1.8059 -0.5400 2.2638 H 0 0 0 0 0 0 0.5403 1.3649 3.1382 H 0 0 0 0 0 0 -0.9831 3.3246 -1.2027 H 0 0 0 0 0 0 0.4039 4.3322 -0.7614 H 0 0 0 0 0 0 0.4996 3.2670 -2.1395 H 0 0 0 0 0 0 -0.5159 4.2340 1.0060 H 0 0 0 0 0 0 -2.8698 4.8629 3.2835 H 0 0 0 0 0 0 -1.3164 5.6147 3.6544 H 0 0 0 0 0 0 -2.1901 5.4260 -0.7402 H 0 0 0 0 0 0 -2.3106 10.2720 -1.7788 H 0 0 0 0 0 0 -1.7192 11.4816 0.0950 H 0 0 0 0 0 0 -3.4873 11.2899 -0.0186 H 0 0 0 0 0 0 -2.7262 11.6386 1.5282 H 0 0 0 0 0 0 -2.0974 8.0225 -4.5788 H 0 0 0 0 0 0 -2.3029 9.6566 -4.0992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03450375 > 3.12268 > 6.87492e-05 > 1 > ZINC03450375-539 $$$$ ZINC03450388 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.2543 1.2403 -2.6890 C 0 0 0 0 0 0 1.4476 2.4959 -2.0543 O 0 0 0 0 0 0 0.8307 2.7131 -0.8416 C 0 0 0 0 0 0 0.0004 1.7701 -0.1885 C 0 0 0 0 0 0 -0.5910 2.0851 1.0492 C 0 0 0 0 0 0 -0.3611 3.3363 1.6507 C 0 0 0 0 0 0 0.4732 4.2866 1.0161 C 0 0 0 0 0 0 1.0534 3.9627 -0.2293 C 0 0 0 0 0 0 0.7506 5.5777 1.5438 N 0 0 0 0 0 0 0.5524 6.0748 2.7786 C 0 0 0 0 0 0 0.0533 5.4507 3.7116 O 0 0 0 0 0 0 0.9908 7.5243 3.0029 C 0 0 0 0 0 0 1.8961 7.9219 1.9762 O 0 0 0 0 0 0 2.3830 9.1764 1.9673 C 0 0 0 0 0 0 2.0723 10.0156 2.8119 O 0 0 0 0 0 0 3.3239 9.4106 0.8254 C 0 0 0 0 0 0 3.9717 8.2988 0.2322 C 0 0 0 0 0 0 4.8678 8.4624 -0.8360 C 0 0 0 0 0 0 5.1366 9.7527 -1.3345 C 0 0 0 0 0 0 4.5019 10.8677 -0.7553 C 0 0 0 0 0 0 3.5914 10.7165 0.3249 C 0 0 0 0 0 0 2.9363 11.7918 0.8924 O 0 0 0 0 0 0 3.2617 13.1066 0.4648 C 0 0 0 0 0 0 5.9908 9.9209 -2.3575 N 0 0 0 0 0 0 5.6330 7.0701 -1.5183 Cl 0 0 0 0 0 0 1.6246 0.4204 -2.0720 H 0 0 0 0 0 0 0.2029 1.0703 -2.9244 H 0 0 0 0 0 0 1.8087 1.2225 -3.6272 H 0 0 0 0 0 0 -0.2013 0.7999 -0.6160 H 0 0 0 0 0 0 -1.2272 1.3643 1.5415 H 0 0 0 0 0 0 -0.8418 3.5419 2.5952 H 0 0 0 0 0 0 1.6889 4.6740 -0.7360 H 0 0 0 0 0 0 1.2171 6.2212 0.9228 H 0 0 0 0 0 0 0.1045 8.1613 3.0059 H 0 0 0 0 0 0 1.4656 7.6065 3.9826 H 0 0 0 0 0 0 3.8038 7.2970 0.5977 H 0 0 0 0 0 0 4.7202 11.8414 -1.1643 H 0 0 0 0 0 0 2.6929 13.8249 1.0551 H 0 0 0 0 0 0 4.3201 13.3253 0.6124 H 0 0 0 0 0 0 2.9995 13.2619 -0.5824 H 0 0 0 0 0 0 6.5183 9.1224 -2.6876 H 0 0 0 0 0 0 6.3545 10.8291 -2.6040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03450388 > 11.5915 > 6.7806e-05 > 1 > ZINC03450388-540 $$$$ ZINC03450392 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.9043 2.4425 -2.3338 C 0 0 0 0 0 0 1.0445 2.7752 -1.1315 C 0 0 0 0 0 0 0.1067 1.8393 -0.6524 C 0 0 0 0 0 0 -0.6935 2.1540 0.4616 C 0 0 0 0 0 0 -0.5600 3.4009 1.1020 C 0 0 0 0 0 0 0.3838 4.3459 0.6324 C 0 0 0 0 0 0 1.1757 4.0246 -0.4916 C 0 0 0 0 0 0 0.5736 5.6305 1.2087 N 0 0 0 0 0 0 0.1750 6.1207 2.3968 C 0 0 0 0 0 0 -0.4813 5.4968 3.2269 O 0 0 0 0 0 0 0.5870 7.5629 2.7048 C 0 0 0 0 0 0 1.6272 7.9690 1.8186 O 0 0 0 0 0 0 2.1326 9.2126 1.9067 C 0 0 0 0 0 0 1.7299 10.0366 2.7269 O 0 0 0 0 0 0 3.2168 9.4545 0.9008 C 0 0 0 0 0 0 3.8999 8.3424 0.3487 C 0 0 0 0 0 0 4.9246 8.5115 -0.5956 C 0 0 0 0 0 0 5.2922 9.8081 -1.0067 C 0 0 0 0 0 0 4.6256 10.9237 -0.4657 C 0 0 0 0 0 0 3.5842 10.7669 0.4881 C 0 0 0 0 0 0 2.8977 11.8443 1.0129 O 0 0 0 0 0 0 3.3113 13.1610 0.6774 C 0 0 0 0 0 0 6.2704 9.9820 -1.9109 N 0 0 0 0 0 0 5.7223 7.1170 -1.2353 Cl 0 0 0 0 0 0 1.4202 2.7841 -3.2489 H 0 0 0 0 0 0 2.8802 2.9234 -2.2603 H 0 0 0 0 0 0 2.0663 1.3670 -2.4121 H 0 0 0 0 0 0 -0.0055 0.8795 -1.1362 H 0 0 0 0 0 0 -1.4152 1.4384 0.8274 H 0 0 0 0 0 0 -1.1988 3.6087 1.9469 H 0 0 0 0 0 0 1.8961 4.7357 -0.8693 H 0 0 0 0 0 0 1.1415 6.2747 0.6805 H 0 0 0 0 0 0 -0.2865 8.2084 2.5971 H 0 0 0 0 0 0 0.9229 7.6239 3.7417 H 0 0 0 0 0 0 3.6587 7.3348 0.6512 H 0 0 0 0 0 0 4.9225 11.9029 -0.8064 H 0 0 0 0 0 0 4.3495 13.3391 0.9607 H 0 0 0 0 0 0 3.1843 13.3599 -0.3875 H 0 0 0 0 0 0 2.6955 13.8778 1.2204 H 0 0 0 0 0 0 6.8152 9.1784 -2.1971 H 0 0 0 0 0 0 6.6943 10.8844 -2.0657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03450392 > 7.76099 > 6.93484e-05 > 1 > ZINC03450392-541 $$$$ ZINC03450399 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -3.2155 0.4187 0.1729 C 0 0 0 0 0 0 -2.0077 1.3093 -0.0691 C 0 0 0 0 0 0 -2.2096 2.6254 -0.5324 C 0 0 0 0 0 0 -1.1119 3.4728 -0.7620 C 0 0 0 0 0 0 0.1954 3.0043 -0.5422 C 0 0 0 0 0 0 0.4180 1.6889 -0.0852 C 0 0 0 0 0 0 -0.6924 0.8421 0.1783 C 0 0 0 0 0 0 -0.5315 -0.4971 0.6127 N 0 0 0 0 0 0 -0.0231 -0.9092 1.7859 C 0 0 0 0 0 0 0.5383 -0.1704 2.5917 O 0 0 0 0 0 0 -0.1518 -2.4021 2.0870 C 0 0 0 0 0 0 -1.3490 -2.8923 1.4930 O 0 0 0 0 0 0 -1.6695 -4.1930 1.6014 C 0 0 0 0 0 0 -0.9542 -5.0092 2.1810 O 0 0 0 0 0 0 -2.9740 -4.5056 0.9349 C 0 0 0 0 0 0 -3.9089 -3.4592 0.7411 C 0 0 0 0 0 0 -5.1458 -3.6915 0.1205 C 0 0 0 0 0 0 -5.4774 -4.9894 -0.3165 C 0 0 0 0 0 0 -4.5615 -6.0418 -0.1267 C 0 0 0 0 0 0 -3.3037 -5.8190 0.4957 C 0 0 0 0 0 0 -2.3767 -6.8281 0.6680 O 0 0 0 0 0 0 -2.7298 -8.1598 0.3230 C 0 0 0 0 0 0 -6.6578 -5.2237 -0.9132 N 0 0 0 0 0 0 -6.2432 -2.3721 -0.0921 Cl 0 0 0 0 0 0 1.8532 1.2207 0.0907 C 0 0 0 0 0 0 -3.2263 0.0656 1.2045 H 0 0 0 0 0 0 -4.1486 0.9545 -0.0035 H 0 0 0 0 0 0 -3.1952 -0.4438 -0.4932 H 0 0 0 0 0 0 -3.2087 2.9950 -0.7123 H 0 0 0 0 0 0 -1.2719 4.4818 -1.1135 H 0 0 0 0 0 0 1.0311 3.6615 -0.7336 H 0 0 0 0 0 0 -1.0527 -1.1986 0.1114 H 0 0 0 0 0 0 0.7223 -2.9202 1.6886 H 0 0 0 0 0 0 -0.1705 -2.5544 3.1678 H 0 0 0 0 0 0 -3.6977 -2.4565 1.0794 H 0 0 0 0 0 0 -4.8392 -7.0223 -0.4796 H 0 0 0 0 0 0 -3.6076 -8.4975 0.8756 H 0 0 0 0 0 0 -2.9121 -8.2595 -0.7478 H 0 0 0 0 0 0 -1.9053 -8.8254 0.5784 H 0 0 0 0 0 0 -7.3468 -4.4825 -0.9372 H 0 0 0 0 0 0 -7.0069 -6.1604 -1.0502 H 0 0 0 0 0 0 1.9712 0.1806 -0.2116 H 0 0 0 0 0 0 2.5373 1.8169 -0.5131 H 0 0 0 0 0 0 2.1552 1.3168 1.1337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03450399 > 2.87555 > 6.72101e-05 > 1 > ZINC03450399-542 $$$$ ZINC03450413 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.4082 0.6535 1.5274 C 0 0 0 0 0 0 1.6606 0.4840 0.6822 C 0 0 0 0 0 0 2.9201 0.4909 1.3185 C 0 0 0 0 0 0 4.0989 0.3317 0.5678 C 0 0 0 0 0 0 4.0243 0.1677 -0.8266 C 0 0 0 0 0 0 2.7728 0.1595 -1.4702 C 0 0 0 0 0 0 1.5793 0.3089 -0.7227 C 0 0 0 0 0 0 0.2904 0.3291 -1.3218 N 0 0 0 0 0 0 -0.1228 -0.1101 -2.5246 C 0 0 0 0 0 0 0.6050 -0.6256 -3.3695 O 0 0 0 0 0 0 -1.6153 0.0555 -2.8260 C 0 0 0 0 0 0 -2.3172 0.3678 -1.6252 O 0 0 0 0 0 0 -3.6423 0.5932 -1.6604 C 0 0 0 0 0 0 -4.2996 0.5423 -2.6991 O 0 0 0 0 0 0 -4.1921 0.9107 -0.3036 C 0 0 0 0 0 0 -3.4782 0.4774 0.8407 C 0 0 0 0 0 0 -3.9396 0.7537 2.1367 C 0 0 0 0 0 0 -5.1412 1.4677 2.3151 C 0 0 0 0 0 0 -5.8671 1.8990 1.1883 C 0 0 0 0 0 0 -5.4071 1.6317 -0.1294 C 0 0 0 0 0 0 -6.0851 2.0689 -1.2503 O 0 0 0 0 0 0 -7.3414 2.7126 -1.0937 C 0 0 0 0 0 0 -5.5923 1.7392 3.5509 N 0 0 0 0 0 0 -3.0178 0.2069 3.4936 Cl 0 0 0 0 0 0 -0.2185 -0.2358 1.4581 H 0 0 0 0 0 0 0.6543 0.8026 2.5791 H 0 0 0 0 0 0 -0.1682 1.5182 1.1976 H 0 0 0 0 0 0 2.9909 0.6176 2.3892 H 0 0 0 0 0 0 5.0604 0.3374 1.0610 H 0 0 0 0 0 0 4.9275 0.0499 -1.4072 H 0 0 0 0 0 0 2.7561 0.0442 -2.5434 H 0 0 0 0 0 0 -0.4587 0.6699 -0.7404 H 0 0 0 0 0 0 -1.7382 0.8501 -3.5641 H 0 0 0 0 0 0 -1.9971 -0.8695 -3.2619 H 0 0 0 0 0 0 -2.5652 -0.0892 0.7436 H 0 0 0 0 0 0 -6.7785 2.4505 1.3559 H 0 0 0 0 0 0 -8.0580 2.0723 -0.5776 H 0 0 0 0 0 0 -7.2420 3.6563 -0.5559 H 0 0 0 0 0 0 -7.7523 2.9380 -2.0778 H 0 0 0 0 0 0 -5.1215 1.3224 4.3441 H 0 0 0 0 0 0 -6.5341 2.0633 3.7126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03450413 > 3.58204 > 7.35771e-05 > 1 > ZINC03450413-543 $$$$ ZINC03450425 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.2019 3.1446 1.8735 C 0 0 0 0 0 0 1.3571 2.6988 0.8229 O 0 0 0 0 0 0 1.5485 1.4272 0.3293 C 0 0 0 0 0 0 0.7057 1.0167 -0.7210 C 0 0 0 0 0 0 0.8268 -0.2653 -1.2899 C 0 0 0 0 0 0 1.8087 -1.1657 -0.8143 C 0 0 0 0 0 0 2.6484 -0.7616 0.2444 C 0 0 0 0 0 0 2.5250 0.5218 0.8108 C 0 0 0 0 0 0 1.9901 -2.4811 -1.3200 N 0 0 0 0 0 0 1.5476 -3.0427 -2.4602 C 0 0 0 0 0 0 0.8572 -2.4697 -3.2991 O 0 0 0 0 0 0 1.9535 -4.4996 -2.6987 C 0 0 0 0 0 0 3.0445 -4.8436 -1.8482 O 0 0 0 0 0 0 3.5469 -6.0916 -1.8795 C 0 0 0 0 0 0 3.0980 -6.9704 -2.6144 O 0 0 0 0 0 0 4.6897 -6.2646 -0.9263 C 0 0 0 0 0 0 5.4123 -5.1197 -0.5083 C 0 0 0 0 0 0 6.4933 -5.2248 0.3810 C 0 0 0 0 0 0 6.8781 -6.4887 0.8708 C 0 0 0 0 0 0 6.1721 -7.6364 0.4631 C 0 0 0 0 0 0 5.0740 -7.5441 -0.4339 C 0 0 0 0 0 0 4.3488 -8.6517 -0.8272 O 0 0 0 0 0 0 4.7775 -9.9426 -0.4184 C 0 0 0 0 0 0 7.9099 -6.6011 1.7236 N 0 0 0 0 0 0 7.3382 -3.7929 0.8563 Cl 0 0 0 0 0 0 2.0895 2.5262 2.7650 H 0 0 0 0 0 0 3.2489 3.1523 1.5673 H 0 0 0 0 0 0 1.9307 4.1649 2.1444 H 0 0 0 0 0 0 -0.0466 1.6956 -1.0950 H 0 0 0 0 0 0 0.1483 -0.5325 -2.0856 H 0 0 0 0 0 0 3.4028 -1.4302 0.6323 H 0 0 0 0 0 0 3.1928 0.7876 1.6154 H 0 0 0 0 0 0 2.5855 -3.0896 -0.7795 H 0 0 0 0 0 0 1.0920 -5.1402 -2.5016 H 0 0 0 0 0 0 2.2319 -4.6257 -3.7467 H 0 0 0 0 0 0 5.1583 -4.1370 -0.8755 H 0 0 0 0 0 0 6.4835 -8.5887 0.8620 H 0 0 0 0 0 0 5.7948 -10.1513 -0.7523 H 0 0 0 0 0 0 4.7179 -10.0585 0.6645 H 0 0 0 0 0 0 4.1253 -10.6933 -0.8646 H 0 0 0 0 0 0 8.4773 -5.7836 1.9090 H 0 0 0 0 0 0 8.3381 -7.4930 1.9215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03450425 > 6.72132 > 7.89819e-05 > 1 > ZINC03450425-544 $$$$ ZINC03450477 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 5.3003 -0.0640 -0.5984 C 0 0 0 0 0 0 3.9274 -0.0529 0.0418 C 0 0 0 0 0 0 3.7914 -0.2448 1.4297 C 0 0 0 0 0 0 2.5151 -0.2258 2.0202 C 0 0 0 0 0 0 1.3642 -0.0179 1.2316 C 0 0 0 0 0 0 1.4919 0.1680 -0.1679 C 0 0 0 0 0 0 2.7821 0.1580 -0.7515 C 0 0 0 0 0 0 0.3069 0.3960 -0.9192 N 0 0 0 0 0 0 0.0721 0.2833 -2.2393 C 0 0 0 0 0 0 0.9109 -0.0455 -3.0747 O 0 0 0 0 0 0 -1.3569 0.5889 -2.6974 C 0 0 0 0 0 0 -2.2267 0.6272 -1.5687 O 0 0 0 0 0 0 -3.5295 0.9162 -1.7335 C 0 0 0 0 0 0 -4.0251 1.1547 -2.8339 O 0 0 0 0 0 0 -4.2722 0.9135 -0.4325 C 0 0 0 0 0 0 -3.7404 0.1787 0.6556 C 0 0 0 0 0 0 -4.3873 0.1469 1.9004 C 0 0 0 0 0 0 -5.5958 0.8489 2.0800 C 0 0 0 0 0 0 -6.1420 1.5780 1.0064 C 0 0 0 0 0 0 -5.4934 1.6240 -0.2571 C 0 0 0 0 0 0 -5.9932 2.3551 -1.3168 O 0 0 0 0 0 0 -7.2527 2.9977 -1.1831 C 0 0 0 0 0 0 -6.2235 0.8268 3.2673 N 0 0 0 0 0 0 -3.6828 -0.7600 3.1931 Cl 0 0 0 0 0 0 0.0014 -0.0097 1.9054 C 0 0 0 0 0 0 6.0005 -0.6623 -0.0149 H 0 0 0 0 0 0 5.2548 -0.4859 -1.6031 H 0 0 0 0 0 0 5.6904 0.9514 -0.6696 H 0 0 0 0 0 0 4.6638 -0.4046 2.0470 H 0 0 0 0 0 0 2.4272 -0.3737 3.0868 H 0 0 0 0 0 0 2.9160 0.3192 -1.8105 H 0 0 0 0 0 0 -0.5162 0.6192 -0.3828 H 0 0 0 0 0 0 -1.3602 1.5464 -3.2213 H 0 0 0 0 0 0 -1.6792 -0.1802 -3.4018 H 0 0 0 0 0 0 -2.8281 -0.3874 0.5499 H 0 0 0 0 0 0 -7.0634 2.1121 1.1761 H 0 0 0 0 0 0 -7.2255 3.7735 -0.4169 H 0 0 0 0 0 0 -7.5104 3.4780 -2.1269 H 0 0 0 0 0 0 -8.0441 2.2835 -0.9514 H 0 0 0 0 0 0 -5.8793 0.2062 3.9891 H 0 0 0 0 0 0 -7.1759 1.1438 3.3701 H 0 0 0 0 0 0 -0.6147 -0.8237 1.5229 H 0 0 0 0 0 0 0.0896 -0.1414 2.9842 H 0 0 0 0 0 0 -0.5127 0.9354 1.7290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03450477 > 3.165 > 0.0001106 > 1 > ZINC03450477-545 $$$$ ZINC03451255 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 9.7807 4.9990 -0.5411 C 0 0 0 0 0 0 8.5557 4.7915 -1.2294 O 0 0 0 0 0 0 7.5298 4.1645 -0.5566 C 0 0 0 0 0 0 7.6161 3.7080 0.7800 C 0 0 0 0 0 0 6.5162 3.0771 1.3891 C 0 0 0 0 0 0 5.3125 2.8945 0.6707 C 0 0 0 0 0 0 5.2115 3.3416 -0.6645 C 0 0 0 0 0 0 6.3272 3.9755 -1.2650 C 0 0 0 0 0 0 4.0059 3.1272 -1.3068 O 0 0 0 0 0 0 3.8821 3.5492 -2.6576 C 0 0 0 0 0 0 4.1542 2.2690 1.1959 N 0 0 0 0 0 0 3.8727 1.8029 2.4237 C 0 0 0 0 0 0 4.6507 1.8228 3.3743 O 0 0 0 0 0 0 2.4749 1.2048 2.6118 C 0 0 0 0 0 0 1.6732 1.4769 1.4645 O 0 0 0 0 0 0 0.4169 1.0146 1.4016 C 0 0 0 0 0 0 -0.1061 0.3454 2.2922 O 0 0 0 0 0 0 -0.2722 1.3939 0.1357 C 0 0 0 0 0 0 0.3517 2.2033 -0.8460 C 0 0 0 0 0 0 -0.3321 2.5393 -2.0308 C 0 0 0 0 0 0 -1.6413 2.0741 -2.2509 C 0 0 0 0 0 0 -2.2721 1.2666 -1.2776 C 0 0 0 0 0 0 -1.5882 0.9320 -0.0926 C 0 0 0 0 0 0 -3.5198 0.8151 -1.4736 N 0 0 0 0 0 0 -2.4602 2.5054 -3.7119 Cl 0 0 0 0 0 0 10.2334 4.0537 -0.2388 H 0 0 0 0 0 0 10.4842 5.5038 -1.2031 H 0 0 0 0 0 0 9.6428 5.6317 0.3368 H 0 0 0 0 0 0 8.5156 3.8280 1.3640 H 0 0 0 0 0 0 6.6247 2.7414 2.4087 H 0 0 0 0 0 0 6.2907 4.3330 -2.2820 H 0 0 0 0 0 0 2.8852 3.3015 -3.0222 H 0 0 0 0 0 0 4.0080 4.6287 -2.7513 H 0 0 0 0 0 0 4.6029 3.0433 -3.3016 H 0 0 0 0 0 0 3.3956 2.1878 0.5339 H 0 0 0 0 0 0 2.0205 1.6352 3.5061 H 0 0 0 0 0 0 2.5718 0.1291 2.7693 H 0 0 0 0 0 0 1.3551 2.5785 -0.7063 H 0 0 0 0 0 0 0.1459 3.1579 -2.7755 H 0 0 0 0 0 0 -2.0715 0.3121 0.6497 H 0 0 0 0 0 0 -4.0552 0.3951 -0.7286 H 0 0 0 0 0 0 -4.0422 1.1488 -2.2733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03451255 > -13.1894 > 4.39139e-05 > 1 > ZINC03451255-546 $$$$ ZINC03451420 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.1810 0.9929 -2.0762 C 0 0 0 0 0 0 1.5497 1.0338 -0.6946 C 0 0 0 0 0 0 1.5416 -0.1493 0.0716 C 0 0 0 0 0 0 0.9559 -0.1660 1.3476 C 0 0 0 0 0 0 0.3713 1.0001 1.8685 C 0 0 0 0 0 0 0.3781 2.2017 1.1211 C 0 0 0 0 0 0 0.9729 2.2206 -0.1695 C 0 0 0 0 0 0 0.9805 3.5140 -0.9816 C 0 0 0 0 0 0 -0.2299 3.3984 1.5926 N 0 0 0 0 0 0 -0.6137 3.7647 2.8289 C 0 0 0 0 0 0 -0.4901 3.0727 3.8362 O 0 0 0 0 0 0 -1.2223 5.1640 2.9578 C 0 0 0 0 0 0 -1.5056 5.6939 1.6643 O 0 0 0 0 0 0 -1.9508 6.9540 1.5453 C 0 0 0 0 0 0 -2.1152 7.7101 2.5020 O 0 0 0 0 0 0 -2.2057 7.3422 0.1297 C 0 0 0 0 0 0 -2.1293 6.4063 -0.9310 C 0 0 0 0 0 0 -2.3740 6.8126 -2.2575 C 0 0 0 0 0 0 -2.6972 8.1522 -2.5413 C 0 0 0 0 0 0 -2.7787 9.0923 -1.4893 C 0 0 0 0 0 0 -2.5358 8.6848 -0.1632 C 0 0 0 0 0 0 -3.0855 10.3729 -1.7440 N 0 0 0 0 0 0 -2.9972 8.6242 -4.1777 Cl 0 0 0 0 0 0 1.4844 1.3610 -2.8298 H 0 0 0 0 0 0 3.0837 1.6038 -2.1015 H 0 0 0 0 0 0 2.4605 -0.0230 -2.3569 H 0 0 0 0 0 0 1.9817 -1.0567 -0.3166 H 0 0 0 0 0 0 0.9473 -1.0770 1.9279 H 0 0 0 0 0 0 -0.0859 0.9410 2.8443 H 0 0 0 0 0 0 -0.0016 3.6841 -1.4227 H 0 0 0 0 0 0 1.2337 4.3694 -0.3550 H 0 0 0 0 0 0 1.7122 3.5068 -1.7872 H 0 0 0 0 0 0 -0.3692 4.1183 0.9021 H 0 0 0 0 0 0 -2.1359 5.1048 3.5520 H 0 0 0 0 0 0 -0.5153 5.8003 3.4936 H 0 0 0 0 0 0 -1.8930 5.3692 -0.7438 H 0 0 0 0 0 0 -2.3185 6.0964 -3.0639 H 0 0 0 0 0 0 -2.5959 9.4062 0.6400 H 0 0 0 0 0 0 -3.3502 11.0077 -1.0056 H 0 0 0 0 0 0 -3.3767 10.6264 -2.6794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03451420 > -10.9998 > 5.45699e-05 > 1 > ZINC03451420-547 $$$$ ZINC03451425 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 8.9750 4.5121 0.4219 C 0 0 0 0 0 0 7.6523 3.9036 -0.0083 C 0 0 0 0 0 0 7.3618 3.7811 -1.3821 C 0 0 0 0 0 0 6.1444 3.2202 -1.8101 C 0 0 0 0 0 0 5.1962 2.7677 -0.8630 C 0 0 0 0 0 0 5.4884 2.8979 0.5113 C 0 0 0 0 0 0 6.7076 3.4593 0.9457 C 0 0 0 0 0 0 6.9870 3.5772 2.4337 C 0 0 0 0 0 0 3.9379 2.2001 -1.2028 N 0 0 0 0 0 0 3.4474 1.8075 -2.3929 C 0 0 0 0 0 0 4.0596 1.8599 -3.4565 O 0 0 0 0 0 0 2.0288 1.2328 -2.3807 C 0 0 0 0 0 0 1.3390 1.6672 -1.2114 O 0 0 0 0 0 0 0.0934 1.2262 -0.9755 C 0 0 0 0 0 0 -0.4934 0.4274 -1.7049 O 0 0 0 0 0 0 -0.4942 1.7943 0.2702 C 0 0 0 0 0 0 0.1666 2.7953 1.0239 C 0 0 0 0 0 0 -0.4215 3.3066 2.1976 C 0 0 0 0 0 0 -1.6710 2.8278 2.6322 C 0 0 0 0 0 0 -2.3387 1.8309 1.8856 C 0 0 0 0 0 0 -1.7509 1.3217 0.7113 C 0 0 0 0 0 0 -3.5304 1.3642 2.2872 N 0 0 0 0 0 0 -2.3734 3.4755 4.0738 Cl 0 0 0 0 0 0 9.5501 3.7981 1.0117 H 0 0 0 0 0 0 9.5804 4.7980 -0.4386 H 0 0 0 0 0 0 8.8071 5.4056 1.0234 H 0 0 0 0 0 0 8.0720 4.1185 -2.1230 H 0 0 0 0 0 0 5.9647 3.1556 -2.8722 H 0 0 0 0 0 0 4.7730 2.5603 1.2467 H 0 0 0 0 0 0 7.8816 3.0137 2.6993 H 0 0 0 0 0 0 7.1386 4.6203 2.7119 H 0 0 0 0 0 0 6.1599 3.1898 3.0289 H 0 0 0 0 0 0 3.2987 2.0526 -0.4378 H 0 0 0 0 0 0 2.0947 0.1437 -2.4118 H 0 0 0 0 0 0 1.5004 1.5617 -3.2775 H 0 0 0 0 0 0 1.1230 3.1886 0.7116 H 0 0 0 0 0 0 0.0832 4.0718 2.7684 H 0 0 0 0 0 0 -2.2624 0.5572 0.1429 H 0 0 0 0 0 0 -4.1151 0.8178 1.6727 H 0 0 0 0 0 0 -3.9966 1.8238 3.0588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03451425 > -9.89848 > 0.000114487 > 1 > ZINC03451425-548 $$$$ ZINC03451436 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 8.7675 4.2227 -1.6617 C 0 0 0 0 0 0 7.5094 3.9079 -0.8785 C 0 0 0 0 0 0 7.4426 4.1889 0.4994 C 0 0 0 0 0 0 6.2728 3.8972 1.2255 C 0 0 0 0 0 0 5.1509 3.3210 0.5800 C 0 0 0 0 0 0 5.2197 3.0448 -0.8042 C 0 0 0 0 0 0 6.3985 3.3374 -1.5303 C 0 0 0 0 0 0 4.0549 2.4677 -1.3695 N 0 0 0 0 0 0 3.7421 2.1479 -2.6359 C 0 0 0 0 0 0 4.4886 2.2944 -3.6007 O 0 0 0 0 0 0 2.3474 1.5527 -2.8531 C 0 0 0 0 0 0 1.5759 1.6784 -1.6606 O 0 0 0 0 0 0 0.3290 1.1896 -1.6156 C 0 0 0 0 0 0 -0.2107 0.6163 -2.5615 O 0 0 0 0 0 0 -0.3272 1.4106 -0.2959 C 0 0 0 0 0 0 0.3135 2.1159 0.7529 C 0 0 0 0 0 0 -0.3390 2.3034 1.9871 C 0 0 0 0 0 0 -1.6335 1.7915 2.1904 C 0 0 0 0 0 0 -2.2809 1.0870 1.1503 C 0 0 0 0 0 0 -1.6282 0.9011 -0.0840 C 0 0 0 0 0 0 -3.5149 0.5926 1.3294 N 0 0 0 0 0 0 -2.4142 2.0398 3.7135 Cl 0 0 0 0 0 0 3.9683 3.0058 1.2231 O 0 0 0 0 0 0 3.8782 3.2509 2.6192 C 0 0 0 0 0 0 8.9264 3.4872 -2.4510 H 0 0 0 0 0 0 8.6869 5.2075 -2.1224 H 0 0 0 0 0 0 9.6454 4.2158 -1.0151 H 0 0 0 0 0 0 8.2889 4.6298 1.0065 H 0 0 0 0 0 0 6.2636 4.1274 2.2793 H 0 0 0 0 0 0 6.4725 3.1313 -2.5870 H 0 0 0 0 0 0 3.3189 2.2939 -0.7003 H 0 0 0 0 0 0 2.4539 0.5039 -3.1359 H 0 0 0 0 0 0 1.8614 2.0752 -3.6791 H 0 0 0 0 0 0 1.3062 2.5236 0.6279 H 0 0 0 0 0 0 0.1517 2.8432 2.7830 H 0 0 0 0 0 0 -2.1240 0.3596 -0.8777 H 0 0 0 0 0 0 -4.0664 0.2513 0.5565 H 0 0 0 0 0 0 -4.0181 0.8256 2.1757 H 0 0 0 0 0 0 3.9891 4.3122 2.8456 H 0 0 0 0 0 0 2.8968 2.9392 2.9765 H 0 0 0 0 0 0 4.6259 2.6819 3.1734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03451436 > -14.0195 > 0.000171469 > 1 > ZINC03451436-549 $$$$ ZINC03451438 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.7799 4.2682 1.2071 C 0 0 0 0 0 0 5.0103 3.8323 0.4295 C 0 0 0 0 0 0 5.8626 4.8166 -0.1112 C 0 0 0 0 0 0 7.0099 4.4430 -0.8324 C 0 0 0 0 0 0 7.3045 3.0823 -1.0281 C 0 0 0 0 0 0 6.4603 2.0834 -0.5006 C 0 0 0 0 0 0 5.3171 2.4597 0.2547 C 0 0 0 0 0 0 4.4195 1.4990 0.7839 N 0 0 0 0 0 0 4.6807 0.6072 1.7537 C 0 0 0 0 0 0 5.7981 0.4140 2.2274 O 0 0 0 0 0 0 3.4940 -0.2156 2.2526 C 0 0 0 0 0 0 2.3179 0.5867 2.2210 O 0 0 0 0 0 0 1.1361 0.0406 2.5475 C 0 0 0 0 0 0 0.9947 -1.1463 2.8404 O 0 0 0 0 0 0 0.0141 1.0194 2.4994 C 0 0 0 0 0 0 0.2324 2.4004 2.2732 C 0 0 0 0 0 0 -0.8546 3.2957 2.2329 C 0 0 0 0 0 0 -2.1678 2.8260 2.4179 C 0 0 0 0 0 0 -2.3952 1.4502 2.6469 C 0 0 0 0 0 0 -1.3076 0.5563 2.6886 C 0 0 0 0 0 0 -3.6415 0.9874 2.8251 N 0 0 0 0 0 0 -3.4844 3.9464 2.3691 Cl 0 0 0 0 0 0 6.8027 0.6289 -0.7784 C 0 0 0 0 0 0 3.7689 3.8068 2.1952 H 0 0 0 0 0 0 3.7600 5.3493 1.3464 H 0 0 0 0 0 0 2.8736 3.9809 0.6743 H 0 0 0 0 0 0 5.6442 5.8657 0.0261 H 0 0 0 0 0 0 7.6623 5.2009 -1.2415 H 0 0 0 0 0 0 8.1835 2.8082 -1.5931 H 0 0 0 0 0 0 3.4429 1.6268 0.5731 H 0 0 0 0 0 0 3.6918 -0.5605 3.2694 H 0 0 0 0 0 0 3.3867 -1.0949 1.6149 H 0 0 0 0 0 0 1.2298 2.7905 2.1365 H 0 0 0 0 0 0 -0.6849 4.3485 2.0627 H 0 0 0 0 0 0 -1.4840 -0.4964 2.8616 H 0 0 0 0 0 0 -3.8125 0.0627 3.1910 H 0 0 0 0 0 0 -4.3989 1.6525 2.9141 H 0 0 0 0 0 0 5.9062 0.0416 -0.9745 H 0 0 0 0 0 0 7.4517 0.5372 -1.6493 H 0 0 0 0 0 0 7.3237 0.1952 0.0753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03451438 > -11.3759 > 0.000139456 > 1 > ZINC03451438-550 $$$$ ZINC03451443 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 9.6733 4.9522 -1.3038 C 0 0 0 0 0 0 8.5178 4.3765 -1.8949 O 0 0 0 0 0 0 7.4494 4.0721 -1.0800 C 0 0 0 0 0 0 7.4279 4.2908 0.3180 C 0 0 0 0 0 0 6.2937 3.9470 1.0774 C 0 0 0 0 0 0 5.1559 3.3782 0.4562 C 0 0 0 0 0 0 5.1723 3.1622 -0.9389 C 0 0 0 0 0 0 6.3166 3.5068 -1.6968 C 0 0 0 0 0 0 3.9950 2.5856 -1.4805 N 0 0 0 0 0 0 3.6280 2.3337 -2.7477 C 0 0 0 0 0 0 4.3228 2.5581 -3.7352 O 0 0 0 0 0 0 2.2388 1.7156 -2.9343 C 0 0 0 0 0 0 1.5166 1.7699 -1.7060 O 0 0 0 0 0 0 0.2851 1.2472 -1.6301 C 0 0 0 0 0 0 -0.2805 0.6999 -2.5762 O 0 0 0 0 0 0 -0.3186 1.3950 -0.2755 C 0 0 0 0 0 0 0.3477 2.0755 0.7737 C 0 0 0 0 0 0 -0.2552 2.1932 2.0413 C 0 0 0 0 0 0 -1.5249 1.6356 2.2779 C 0 0 0 0 0 0 -2.1975 0.9554 1.2376 C 0 0 0 0 0 0 -1.5946 0.8393 -0.0300 C 0 0 0 0 0 0 -3.4083 0.4180 1.4482 N 0 0 0 0 0 0 -2.2446 1.7985 3.8420 Cl 0 0 0 0 0 0 4.0073 3.0142 1.1334 O 0 0 0 0 0 0 3.9699 3.2006 2.5410 C 0 0 0 0 0 0 10.1190 4.2834 -0.5663 H 0 0 0 0 0 0 10.4197 5.1336 -2.0771 H 0 0 0 0 0 0 9.4459 5.9102 -0.8344 H 0 0 0 0 0 0 8.2719 4.7214 0.8343 H 0 0 0 0 0 0 6.3248 4.1317 2.1396 H 0 0 0 0 0 0 6.3554 3.3452 -2.7629 H 0 0 0 0 0 0 3.2940 2.3574 -0.7902 H 0 0 0 0 0 0 2.3565 0.6833 -3.2687 H 0 0 0 0 0 0 1.7066 2.2626 -3.7147 H 0 0 0 0 0 0 1.3222 2.5172 0.6236 H 0 0 0 0 0 0 0.2546 2.7144 2.8376 H 0 0 0 0 0 0 -2.1096 0.3163 -0.8240 H 0 0 0 0 0 0 -3.9837 0.0933 0.6855 H 0 0 0 0 0 0 -3.8806 0.6020 2.3239 H 0 0 0 0 0 0 3.0091 2.8566 2.9239 H 0 0 0 0 0 0 4.7488 2.6234 3.0411 H 0 0 0 0 0 0 4.0720 4.2537 2.8067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03451443 > -11.386 > 0.000111129 > 1 > ZINC03451443-551 $$$$ ZINC03451461 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 9.4334 5.6520 -0.0728 C 0 0 0 0 0 0 8.4570 5.0056 -0.9469 N 0 0 0 0 0 0 8.7368 5.1547 -2.3733 C 0 0 0 0 0 0 7.3857 4.3178 -0.4722 C 0 0 0 0 0 0 7.3111 3.9315 0.8864 C 0 0 0 0 0 0 6.2021 3.2188 1.3809 C 0 0 0 0 0 0 5.1345 2.8698 0.5219 C 0 0 0 0 0 0 5.1996 3.2577 -0.8314 C 0 0 0 0 0 0 6.3106 3.9691 -1.3224 C 0 0 0 0 0 0 3.9727 2.1639 0.9374 N 0 0 0 0 0 0 3.7028 1.5299 2.0936 C 0 0 0 0 0 0 4.4818 1.4344 3.0383 O 0 0 0 0 0 0 2.3270 0.8670 2.1950 C 0 0 0 0 0 0 1.4331 1.4575 1.2548 O 0 0 0 0 0 0 0.1846 0.9779 1.1381 C 0 0 0 0 0 0 -0.2364 0.0178 1.7826 O 0 0 0 0 0 0 -0.6286 1.7208 0.1349 C 0 0 0 0 0 0 -0.1486 2.8905 -0.5039 C 0 0 0 0 0 0 -0.9480 3.5644 -1.4482 C 0 0 0 0 0 0 -2.2309 3.0819 -1.7657 C 0 0 0 0 0 0 -2.7190 1.9170 -1.1319 C 0 0 0 0 0 0 -1.9200 1.2451 -0.1865 C 0 0 0 0 0 0 -3.9399 1.4446 -1.4242 N 0 0 0 0 0 0 -3.1938 3.9304 -2.9249 Cl 0 0 0 0 0 0 10.1096 4.9118 0.3568 H 0 0 0 0 0 0 10.0359 6.3892 -0.6048 H 0 0 0 0 0 0 8.9354 6.1781 0.7430 H 0 0 0 0 0 0 8.0805 5.9060 -2.8143 H 0 0 0 0 0 0 9.7678 5.4584 -2.5590 H 0 0 0 0 0 0 8.5844 4.2113 -2.8992 H 0 0 0 0 0 0 8.1072 4.1663 1.5756 H 0 0 0 0 0 0 6.2001 2.9576 2.4277 H 0 0 0 0 0 0 4.3988 3.0128 -1.5130 H 0 0 0 0 0 0 6.3145 4.2506 -2.3639 H 0 0 0 0 0 0 3.2217 2.1099 0.2671 H 0 0 0 0 0 0 1.9442 0.9876 3.2103 H 0 0 0 0 0 0 2.4413 -0.2019 2.0055 H 0 0 0 0 0 0 0.8286 3.2900 -0.2751 H 0 0 0 0 0 0 -0.5807 4.4577 -1.9313 H 0 0 0 0 0 0 -2.2947 0.3527 0.2955 H 0 0 0 0 0 0 -4.3883 0.7510 -0.8447 H 0 0 0 0 0 0 -4.5489 2.0019 -2.0095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03451461 > -10.3153 > 8.30706e-05 > 1 > ZINC03451461-552 $$$$ ZINC03451502 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.7668 3.5940 2.7383 C 0 0 0 0 0 0 6.4850 3.6017 1.2497 C 0 0 0 0 0 0 7.4149 4.1728 0.3591 C 0 0 0 0 0 0 7.1539 4.1801 -1.0252 C 0 0 0 0 0 0 5.9641 3.6083 -1.5206 C 0 0 0 0 0 0 5.0269 3.0234 -0.6348 C 0 0 0 0 0 0 5.2966 3.0313 0.7507 C 0 0 0 0 0 0 3.7993 2.4371 -1.0473 N 0 0 0 0 0 0 3.3463 2.1275 -2.2762 C 0 0 0 0 0 0 3.9744 2.2934 -3.3188 O 0 0 0 0 0 0 1.9529 1.4977 -2.3418 C 0 0 0 0 0 0 1.2255 1.8030 -1.1546 O 0 0 0 0 0 0 -0.0051 1.2950 -0.9833 C 0 0 0 0 0 0 -0.5458 0.5392 -1.7900 O 0 0 0 0 0 0 -0.6373 1.7307 0.2935 C 0 0 0 0 0 0 -0.0312 2.6883 1.1435 C 0 0 0 0 0 0 -0.6604 3.0738 2.3436 C 0 0 0 0 0 0 -1.8971 2.5113 2.7093 C 0 0 0 0 0 0 -2.5103 1.5570 1.8666 C 0 0 0 0 0 0 -1.8815 1.1736 0.6660 C 0 0 0 0 0 0 -3.6891 1.0116 2.2016 N 0 0 0 0 0 0 -2.6507 3.0052 4.1854 Cl 0 0 0 0 0 0 8.1525 4.7956 -1.9839 C 0 0 0 0 0 0 5.8409 3.6444 3.3118 H 0 0 0 0 0 0 7.2949 2.6815 3.0159 H 0 0 0 0 0 0 7.3836 4.4471 3.0224 H 0 0 0 0 0 0 8.3299 4.6062 0.7376 H 0 0 0 0 0 0 5.7911 3.6346 -2.5855 H 0 0 0 0 0 0 4.5933 2.5922 1.4431 H 0 0 0 0 0 0 3.1546 2.1978 -0.3107 H 0 0 0 0 0 0 2.0644 0.4187 -2.4633 H 0 0 0 0 0 0 1.4268 1.8804 -3.2185 H 0 0 0 0 0 0 0.9139 3.1438 0.8862 H 0 0 0 0 0 0 -0.1973 3.8062 2.9880 H 0 0 0 0 0 0 -2.3514 0.4414 0.0239 H 0 0 0 0 0 0 -4.2400 0.4972 1.5309 H 0 0 0 0 0 0 -4.1871 1.3846 2.9996 H 0 0 0 0 0 0 8.7467 5.5656 -1.4912 H 0 0 0 0 0 0 8.8285 4.0296 -2.3645 H 0 0 0 0 0 0 7.6433 5.2555 -2.8314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03451502 > -7.26958 > 5.71772e-05 > 1 > ZINC03451502-553 $$$$ ZINC03451541 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 8.6747 4.4791 0.3499 C 0 0 0 0 0 0 7.3819 3.9746 -0.2575 C 0 0 0 0 0 0 7.2781 3.7890 -1.6489 C 0 0 0 0 0 0 6.0782 3.3125 -2.2066 C 0 0 0 0 0 0 4.9717 3.0203 -1.3819 C 0 0 0 0 0 0 5.0645 3.2125 0.0194 C 0 0 0 0 0 0 6.2811 3.6819 0.5722 C 0 0 0 0 0 0 3.9300 2.8846 0.8120 N 0 0 0 0 0 0 3.6178 3.2291 2.0744 C 0 0 0 0 0 0 4.3122 3.9337 2.8028 O 0 0 0 0 0 0 2.2920 2.6832 2.6080 C 0 0 0 0 0 0 1.4012 2.4408 1.5223 O 0 0 0 0 0 0 0.2190 1.8492 1.7540 C 0 0 0 0 0 0 -0.1408 1.4613 2.8649 O 0 0 0 0 0 0 -0.5983 1.6928 0.5185 C 0 0 0 0 0 0 -0.2202 2.2861 -0.7108 C 0 0 0 0 0 0 -1.0172 2.1132 -1.8594 C 0 0 0 0 0 0 -2.1974 1.3499 -1.7957 C 0 0 0 0 0 0 -2.5847 0.7573 -0.5726 C 0 0 0 0 0 0 -1.7881 0.9325 0.5757 C 0 0 0 0 0 0 -3.7071 0.0271 -0.4962 N 0 0 0 0 0 0 -3.1605 1.1566 -3.2190 Cl 0 0 0 0 0 0 3.6911 2.5100 -2.0219 C 0 0 0 0 0 0 9.2410 5.0720 -0.3688 H 0 0 0 0 0 0 8.4744 5.1069 1.2189 H 0 0 0 0 0 0 9.2936 3.6398 0.6679 H 0 0 0 0 0 0 8.1176 4.0077 -2.2932 H 0 0 0 0 0 0 6.0152 3.1735 -3.2761 H 0 0 0 0 0 0 6.3953 3.8179 1.6369 H 0 0 0 0 0 0 3.2076 2.3605 0.3452 H 0 0 0 0 0 0 1.8550 3.4035 3.3022 H 0 0 0 0 0 0 2.4950 1.7649 3.1621 H 0 0 0 0 0 0 0.6741 2.8867 -0.7865 H 0 0 0 0 0 0 -0.7284 2.5697 -2.7945 H 0 0 0 0 0 0 -2.0846 0.4762 1.5100 H 0 0 0 0 0 0 -4.1128 -0.2202 0.3940 H 0 0 0 0 0 0 -4.3322 0.0146 -1.2918 H 0 0 0 0 0 0 2.8730 3.2061 -1.8367 H 0 0 0 0 0 0 3.8008 2.4063 -3.1018 H 0 0 0 0 0 0 3.4220 1.5327 -1.6207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 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 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03451541 > -11.032 > 6.10007e-05 > 1 > ZINC03451541-554 $$$$ ZINC03451549 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 8.8429 4.2342 -1.4752 C 0 0 0 0 0 0 7.5919 3.8234 -0.7266 C 0 0 0 0 0 0 7.4485 4.1368 0.6378 C 0 0 0 0 0 0 6.2857 3.7576 1.3334 C 0 0 0 0 0 0 5.2486 3.0549 0.6731 C 0 0 0 0 0 0 5.3930 2.7480 -0.7035 C 0 0 0 0 0 0 6.5620 3.1326 -1.3934 C 0 0 0 0 0 0 4.3051 2.0029 -1.4602 C 0 0 0 0 0 0 4.0440 2.6537 1.3151 N 0 0 0 0 0 0 3.6888 2.6592 2.6128 C 0 0 0 0 0 0 4.4063 3.0310 3.5378 O 0 0 0 0 0 0 2.2863 2.1316 2.9258 C 0 0 0 0 0 0 1.4903 2.1405 1.7430 O 0 0 0 0 0 0 0.2556 1.6162 1.7690 C 0 0 0 0 0 0 -0.2381 1.0884 2.7648 O 0 0 0 0 0 0 -0.4419 1.7237 0.4571 C 0 0 0 0 0 0 0.1004 2.4631 -0.6227 C 0 0 0 0 0 0 -0.5874 2.5385 -1.8499 C 0 0 0 0 0 0 -1.8202 1.8805 -2.0141 C 0 0 0 0 0 0 -2.3705 1.1434 -0.9413 C 0 0 0 0 0 0 -1.6832 1.0702 0.2858 C 0 0 0 0 0 0 -3.5447 0.5107 -1.0826 N 0 0 0 0 0 0 -2.6464 1.9925 -3.5292 Cl 0 0 0 0 0 0 9.0812 3.5150 -2.2593 H 0 0 0 0 0 0 8.7012 5.2120 -1.9360 H 0 0 0 0 0 0 9.6988 4.2923 -0.8021 H 0 0 0 0 0 0 8.2278 4.6722 1.1607 H 0 0 0 0 0 0 6.2167 4.0269 2.3759 H 0 0 0 0 0 0 6.6729 2.8978 -2.4422 H 0 0 0 0 0 0 3.3863 2.5889 -1.4834 H 0 0 0 0 0 0 4.6010 1.8078 -2.4913 H 0 0 0 0 0 0 4.0991 1.0416 -0.9884 H 0 0 0 0 0 0 3.3298 2.2861 0.7075 H 0 0 0 0 0 0 1.8288 2.7566 3.6949 H 0 0 0 0 0 0 2.3791 1.1208 3.3274 H 0 0 0 0 0 0 1.0393 2.9876 -0.5232 H 0 0 0 0 0 0 -0.1735 3.1059 -2.6702 H 0 0 0 0 0 0 -2.1045 0.5035 1.1047 H 0 0 0 0 0 0 -4.0545 0.1654 -0.2832 H 0 0 0 0 0 0 -4.0858 0.6748 -1.9219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03451549 > -12.5848 > 0.000123232 > 1 > ZINC03451549-555 $$$$ ZINC03451573 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 8.2092 5.4351 -0.9801 C 0 0 0 0 0 0 7.2404 4.3745 -0.5000 C 0 0 0 0 0 0 7.4873 3.0163 -0.7750 C 0 0 0 0 0 0 6.5919 2.0196 -0.3357 C 0 0 0 0 0 0 5.4424 2.3905 0.4116 C 0 0 0 0 0 0 5.1814 3.7598 0.6656 C 0 0 0 0 0 0 6.0842 4.7430 0.2126 C 0 0 0 0 0 0 3.9452 4.1926 1.4356 C 0 0 0 0 0 0 4.4945 1.4338 0.8530 N 0 0 0 0 0 0 4.6934 0.4710 1.7681 C 0 0 0 0 0 0 5.7883 0.2016 2.2568 O 0 0 0 0 0 0 3.4618 -0.3335 2.1806 C 0 0 0 0 0 0 2.3190 0.5161 2.1715 O 0 0 0 0 0 0 1.1082 -0.0015 2.4312 C 0 0 0 0 0 0 0.9127 -1.1980 2.6426 O 0 0 0 0 0 0 0.0269 1.0231 2.4183 C 0 0 0 0 0 0 0.3048 2.4057 2.2873 C 0 0 0 0 0 0 -0.7450 3.3452 2.2777 C 0 0 0 0 0 0 -2.0801 2.9184 2.3991 C 0 0 0 0 0 0 -2.3671 1.5411 2.5331 C 0 0 0 0 0 0 -1.3166 0.6029 2.5441 C 0 0 0 0 0 0 -3.6348 1.1188 2.6498 N 0 0 0 0 0 0 -3.3503 4.0920 2.3898 Cl 0 0 0 0 0 0 6.8882 0.5737 -0.6985 C 0 0 0 0 0 0 7.9371 5.7674 -1.9821 H 0 0 0 0 0 0 8.2013 6.2999 -0.3161 H 0 0 0 0 0 0 9.2274 5.0460 -1.0111 H 0 0 0 0 0 0 8.3689 2.7370 -1.3336 H 0 0 0 0 0 0 5.8925 5.7870 0.4138 H 0 0 0 0 0 0 3.8871 3.6693 2.3906 H 0 0 0 0 0 0 3.9614 5.2624 1.6448 H 0 0 0 0 0 0 3.0456 3.9759 0.8599 H 0 0 0 0 0 0 3.5300 1.6146 0.6260 H 0 0 0 0 0 0 3.6169 -0.7515 3.1771 H 0 0 0 0 0 0 3.3387 -1.1645 1.4836 H 0 0 0 0 0 0 1.3201 2.7629 2.2011 H 0 0 0 0 0 0 -0.5298 4.3989 2.1801 H 0 0 0 0 0 0 -1.5384 -0.4506 2.6443 H 0 0 0 0 0 0 -3.8516 0.1805 2.9509 H 0 0 0 0 0 0 -4.3679 1.8072 2.7627 H 0 0 0 0 0 0 5.9763 0.0350 -0.9544 H 0 0 0 0 0 0 7.5567 0.5129 -1.5572 H 0 0 0 0 0 0 7.3694 0.0671 0.1382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03451573 > -13.3252 > 9.35964e-05 > 1 > ZINC03451573-556 $$$$ ZINC03451575 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 9.6741 5.2346 -0.5497 C 0 0 0 0 0 0 8.7746 4.6476 0.3782 O 0 0 0 0 0 0 7.6008 4.1014 -0.0982 C 0 0 0 0 0 0 7.2303 4.1103 -1.4648 C 0 0 0 0 0 0 6.0176 3.5359 -1.8850 C 0 0 0 0 0 0 5.1504 2.9347 -0.9455 C 0 0 0 0 0 0 5.5155 2.9330 0.4169 C 0 0 0 0 0 0 6.7364 3.5092 0.8500 C 0 0 0 0 0 0 7.1455 3.5323 2.1681 O 0 0 0 0 0 0 6.3236 2.9186 3.1487 C 0 0 0 0 0 0 3.9002 2.3461 -1.2837 N 0 0 0 0 0 0 3.3919 2.0088 -2.4835 C 0 0 0 0 0 0 3.9779 2.1460 -3.5540 O 0 0 0 0 0 0 1.9940 1.3852 -2.4744 C 0 0 0 0 0 0 1.3282 1.7046 -1.2551 O 0 0 0 0 0 0 0.1106 1.1936 -1.0126 C 0 0 0 0 0 0 -0.4670 0.4234 -1.7790 O 0 0 0 0 0 0 -0.4559 1.6443 0.2895 C 0 0 0 0 0 0 0.1822 2.6259 1.0870 C 0 0 0 0 0 0 -0.3848 3.0247 2.3135 C 0 0 0 0 0 0 -1.5903 2.4515 2.7580 C 0 0 0 0 0 0 -2.2352 1.4732 1.9680 C 0 0 0 0 0 0 -1.6689 1.0768 0.7409 C 0 0 0 0 0 0 -3.3848 0.9173 2.3785 N 0 0 0 0 0 0 -2.2674 2.9615 4.2654 Cl 0 0 0 0 0 0 9.2191 6.0814 -1.0651 H 0 0 0 0 0 0 10.5484 5.6062 -0.0154 H 0 0 0 0 0 0 10.0218 4.5066 -1.2838 H 0 0 0 0 0 0 7.8604 4.5562 -2.2181 H 0 0 0 0 0 0 5.7767 3.5785 -2.9363 H 0 0 0 0 0 0 4.8448 2.4776 1.1277 H 0 0 0 0 0 0 6.7999 3.0126 4.1246 H 0 0 0 0 0 0 5.3481 3.4025 3.2110 H 0 0 0 0 0 0 6.1905 1.8546 2.9489 H 0 0 0 0 0 0 3.2885 2.1219 -0.5142 H 0 0 0 0 0 0 2.0952 0.3047 -2.5919 H 0 0 0 0 0 0 1.4264 1.7628 -3.3270 H 0 0 0 0 0 0 1.1038 3.0906 0.7686 H 0 0 0 0 0 0 0.1018 3.7758 2.9179 H 0 0 0 0 0 0 -2.1630 0.3264 0.1392 H 0 0 0 0 0 0 -3.9652 0.3835 1.7489 H 0 0 0 0 0 0 -3.8430 1.2976 3.1967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03451575 > 0.620107 > 8.27413e-05 > 1 > ZINC03451575-557 $$$$ ZINC03451645 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 9.3750 5.3585 1.1363 C 0 0 0 0 0 0 8.2062 4.7585 1.6745 O 0 0 0 0 0 0 7.2714 4.2410 0.8032 C 0 0 0 0 0 0 6.1374 3.6360 1.3799 C 0 0 0 0 0 0 5.1202 3.0746 0.5725 C 0 0 0 0 0 0 5.2504 3.1408 -0.8295 C 0 0 0 0 0 0 6.3728 3.7386 -1.4330 C 0 0 0 0 0 0 7.3854 4.2880 -0.6086 C 0 0 0 0 0 0 6.4011 3.7457 -2.8113 O 0 0 0 0 0 0 7.5230 4.3269 -3.4599 C 0 0 0 0 0 0 3.9417 2.4623 1.0839 N 0 0 0 0 0 0 3.6378 2.0650 2.3332 C 0 0 0 0 0 0 4.3936 2.1519 3.2971 O 0 0 0 0 0 0 2.2553 1.4369 2.5273 C 0 0 0 0 0 0 1.4104 1.7667 1.4273 O 0 0 0 0 0 0 0.1634 1.2711 1.3800 C 0 0 0 0 0 0 -0.2971 0.5107 2.2311 O 0 0 0 0 0 0 -0.5960 1.7282 0.1824 C 0 0 0 0 0 0 -0.0688 2.6813 -0.7234 C 0 0 0 0 0 0 -0.8182 3.0871 -1.8454 C 0 0 0 0 0 0 -2.0977 2.5497 -2.0766 C 0 0 0 0 0 0 -2.6327 1.5999 -1.1774 C 0 0 0 0 0 0 -1.8835 1.1959 -0.0552 C 0 0 0 0 0 0 -3.8510 1.0784 -1.3843 N 0 0 0 0 0 0 -2.9992 3.0684 -3.4583 Cl 0 0 0 0 0 0 10.0099 5.7030 1.9525 H 0 0 0 0 0 0 9.9540 4.6461 0.5471 H 0 0 0 0 0 0 9.1308 6.2255 0.5210 H 0 0 0 0 0 0 6.0729 3.6241 2.4573 H 0 0 0 0 0 0 4.4855 2.7249 -1.4688 H 0 0 0 0 0 0 8.2484 4.7492 -1.0585 H 0 0 0 0 0 0 7.6187 5.3863 -3.2184 H 0 0 0 0 0 0 8.4473 3.8101 -3.1978 H 0 0 0 0 0 0 7.3959 4.2460 -4.5394 H 0 0 0 0 0 0 3.2125 2.2699 0.4146 H 0 0 0 0 0 0 1.8244 1.8031 3.4610 H 0 0 0 0 0 0 2.3738 0.3554 2.6154 H 0 0 0 0 0 0 0.9071 3.1176 -0.5694 H 0 0 0 0 0 0 -0.4146 3.8155 -2.5329 H 0 0 0 0 0 0 -2.2939 0.4673 0.6301 H 0 0 0 0 0 0 -4.3325 0.5604 -0.6647 H 0 0 0 0 0 0 -4.4256 1.4616 -2.1239 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03451645 > 3.20543 > 9.32863e-05 > 1 > ZINC03451645-558 $$$$ ZINC03454137 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.9006 4.6766 -1.7198 C 0 0 0 0 0 0 1.7263 4.2180 -0.2684 C 0 0 0 0 0 0 0.8316 3.0271 -0.1392 C 0 0 0 0 0 0 1.1862 1.7023 -0.0340 C 0 0 0 0 0 0 0.0499 0.8416 0.0654 C 0 0 0 0 0 0 -1.1482 1.5042 0.0367 C 0 0 0 0 0 0 -0.9031 3.2262 -0.1333 S 0 0 0 0 0 0 -2.5265 0.9732 0.0992 C 0 0 0 0 0 0 -2.7325 -0.2342 -0.0016 O 0 0 0 0 0 0 -3.5151 1.8505 0.3028 N 0 0 0 0 0 0 -4.9196 1.4905 0.4039 C 0 0 0 0 0 0 -5.8202 2.7097 0.3024 C 0 0 0 0 0 0 -6.8557 2.9040 1.2429 C 0 0 0 0 0 0 -7.6907 4.0361 1.1524 C 0 0 0 0 0 0 -7.4875 4.9722 0.1211 C 0 0 0 0 0 0 -6.4645 4.7829 -0.8277 C 0 0 0 0 0 0 -5.6304 3.6505 -0.7355 C 0 0 0 0 0 0 -8.5674 6.3958 0.0064 S 0 0 0 0 0 0 -8.4815 7.1765 1.2466 O 0 0 0 0 0 0 -8.3821 7.0240 -1.3081 O 0 0 0 0 0 0 -10.1151 5.6949 -0.0225 N 0 0 0 0 0 0 2.6004 1.2067 -0.0281 C 0 0 0 0 0 0 2.5573 5.5447 -1.7789 H 0 0 0 0 0 0 2.3364 3.8857 -2.3309 H 0 0 0 0 0 0 0.9435 4.9520 -2.1635 H 0 0 0 0 0 0 1.3189 5.0399 0.3216 H 0 0 0 0 0 0 2.7030 4.0006 0.1645 H 0 0 0 0 0 0 0.1355 -0.2322 0.1521 H 0 0 0 0 0 0 -3.2732 2.8233 0.4066 H 0 0 0 0 0 0 -5.1854 0.7943 -0.3942 H 0 0 0 0 0 0 -5.0846 0.9678 1.3475 H 0 0 0 0 0 0 -7.0130 2.1896 2.0386 H 0 0 0 0 0 0 -8.4851 4.1992 1.8667 H 0 0 0 0 0 0 -6.3261 5.5058 -1.6190 H 0 0 0 0 0 0 -4.8490 3.5031 -1.4680 H 0 0 0 0 0 0 -10.7955 6.4288 0.1612 H 0 0 0 0 0 0 -10.2682 5.2877 -0.9421 H 0 0 0 0 0 0 3.1549 1.5856 -0.8870 H 0 0 0 0 0 0 3.1248 1.5246 0.8732 H 0 0 0 0 0 0 2.6447 0.1181 -0.0665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03454137 > -31.7534 > 0.00012756 > 1 > ZINC03454137-559 $$$$ ZINC03455580 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.7146 4.2866 12.3104 C 0 0 0 0 0 0 -1.5697 3.6353 11.5614 C 0 0 0 0 0 0 -1.6371 3.4316 10.1688 C 0 0 0 0 0 0 -0.5311 2.8135 9.5115 C 0 0 0 0 0 0 0.5877 2.4349 10.3087 C 0 0 0 0 0 0 0.5288 2.6954 11.6953 C 0 0 0 0 0 0 -0.5152 3.2774 12.3089 N 0 0 0 0 0 0 1.8262 1.7660 9.7063 C 0 0 0 0 0 0 2.8491 1.4622 10.6313 O 0 0 0 0 0 0 -0.5172 2.5584 8.0435 C 0 0 0 0 0 0 -1.4806 2.8848 7.2564 N 0 0 0 0 0 0 -1.3552 2.6005 5.9367 N 0 0 0 0 0 0 -2.2913 2.8938 5.0206 C 0 0 0 0 0 0 -3.3618 3.4259 5.3103 O 0 0 0 0 0 0 -2.0101 2.5089 3.6207 C 0 0 0 0 0 0 -2.8491 2.4740 2.5367 C 0 0 0 0 0 0 -2.2039 2.0590 1.3326 C 0 0 0 0 0 0 -0.8742 1.7841 1.5205 C 0 0 0 0 0 0 -0.3816 2.0463 3.1712 S 0 0 0 0 0 0 0.0668 1.3291 0.4571 C 0 0 0 0 0 0 -0.5004 1.6015 -0.9474 C 0 0 0 0 0 0 -1.9921 1.2085 -1.0586 C 0 0 1 0 0 0 -2.0523 0.1421 -0.8347 H 0 0 0 0 0 0 -2.8659 1.9455 -0.0124 C 0 0 0 0 0 0 -2.5232 1.4169 -2.4847 C 0 0 0 0 0 0 -2.7705 3.8403 9.5127 O 0 0 0 0 0 0 -2.8960 5.2865 11.9170 H 0 0 0 0 0 0 -3.6238 3.6992 12.1848 H 0 0 0 0 0 0 -2.5021 4.3691 13.3764 H 0 0 0 0 0 0 1.3432 2.4327 12.3536 H 0 0 0 0 0 0 1.5309 0.8348 9.2204 H 0 0 0 0 0 0 2.2526 2.4196 8.9438 H 0 0 0 0 0 0 3.5738 1.0539 10.1793 H 0 0 0 0 0 0 0.3564 2.0690 7.6151 H 0 0 0 0 0 0 -0.5045 2.1471 5.6409 H 0 0 0 0 0 0 -3.8963 2.7379 2.5782 H 0 0 0 0 0 0 0.2434 0.2597 0.5767 H 0 0 0 0 0 0 1.0346 1.8185 0.5714 H 0 0 0 0 0 0 -0.4035 2.6661 -1.1657 H 0 0 0 0 0 0 0.0983 1.0795 -1.6947 H 0 0 0 0 0 0 -3.0869 2.9504 -0.3743 H 0 0 0 0 0 0 -3.8298 1.4435 0.0799 H 0 0 0 0 0 0 -1.9444 0.8426 -3.2087 H 0 0 0 0 0 0 -3.5620 1.0959 -2.5679 H 0 0 0 0 0 0 -2.4749 2.4660 -2.7787 H 0 0 0 0 0 0 -2.7460 3.6769 8.5738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 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 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03455580 > 22_S_24_21_25_23 > 6.07126 > 7.93347e-05 > 1 > 22_S_24_21_25_23 > 22_S_24_21_25_23 > ZINC03455580-560 $$$$ ZINC03456090 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.5055 9.0093 5.5567 C 0 0 0 0 0 0 5.8730 9.2384 4.9341 C 0 0 0 0 0 0 6.4608 10.5187 5.0178 C 0 0 0 0 0 0 7.7240 10.7619 4.4473 C 0 0 0 0 0 0 8.4078 9.7225 3.7913 C 0 0 0 0 0 0 7.8278 8.4432 3.7056 C 0 0 0 0 0 0 6.5560 8.1909 4.2673 C 0 0 0 0 0 0 5.9987 6.9640 4.2158 N 0 0 0 0 0 0 5.8699 5.9936 3.2517 C 0 0 0 0 0 0 5.0719 5.0066 3.6102 N 0 0 0 0 0 0 4.9500 4.0913 2.6534 C 0 0 0 0 0 0 5.5322 4.0824 1.4586 N 0 0 0 0 0 0 6.2924 5.1403 1.2836 C 0 0 0 0 0 0 6.5218 6.1390 2.1069 N 0 0 0 0 0 0 6.9285 5.2045 0.0859 N 0 0 0 0 0 0 4.0139 2.9369 2.9490 C 0 0 0 0 0 0 2.3082 3.3933 2.5155 S 0 0 0 0 0 0 1.4610 1.8560 2.9550 C 0 0 0 0 0 0 -0.0064 2.0081 2.6719 C 0 0 0 0 0 0 -1.0359 2.4173 3.5669 C 0 0 0 0 0 0 -2.2221 2.4217 2.9858 N 0 0 0 0 0 0 -2.0023 2.0340 1.6612 O 0 0 0 0 0 0 -0.6760 1.8027 1.4970 C 0 0 0 0 0 0 -0.2360 1.3884 0.1357 C 0 0 0 0 0 0 -0.9217 2.8119 5.0088 C 0 0 0 0 0 0 4.5780 8.3016 6.3825 H 0 0 0 0 0 0 4.0827 9.9367 5.9431 H 0 0 0 0 0 0 3.8124 8.6107 4.8150 H 0 0 0 0 0 0 5.9448 11.3237 5.5202 H 0 0 0 0 0 0 8.1683 11.7446 4.5136 H 0 0 0 0 0 0 9.3785 9.9026 3.3537 H 0 0 0 0 0 0 8.3697 7.6549 3.2035 H 0 0 0 0 0 0 5.3604 6.7832 4.9695 H 0 0 0 0 0 0 7.2912 6.1083 -0.1674 H 0 0 0 0 0 0 6.5586 4.6176 -0.6419 H 0 0 0 0 0 0 4.0687 2.6770 4.0064 H 0 0 0 0 0 0 4.3150 2.0565 2.3803 H 0 0 0 0 0 0 1.6445 1.6359 4.0071 H 0 0 0 0 0 0 1.8932 1.0352 2.3816 H 0 0 0 0 0 0 -0.1171 0.3068 0.0821 H 0 0 0 0 0 0 0.7167 1.8523 -0.1193 H 0 0 0 0 0 0 -0.9670 1.6874 -0.6156 H 0 0 0 0 0 0 -0.0495 3.4448 5.1709 H 0 0 0 0 0 0 -1.7985 3.3693 5.3395 H 0 0 0 0 0 0 -0.8256 1.9333 5.6457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03456090 > -219.668 > 6.32975e-05 > 1 > ZINC03456090-561 $$$$ ZINC03458745 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.0142 -11.9767 9.5320 C 0 0 0 0 0 0 5.0237 -11.0677 8.8109 C 0 0 0 0 0 0 4.3712 -9.8980 8.0670 C 0 0 0 0 0 0 3.1613 -9.7049 8.1631 O 0 0 0 0 0 0 5.2073 -9.1512 7.3254 N 0 0 0 0 0 0 4.9302 -8.0076 6.5264 C 0 0 0 0 0 0 3.7677 -7.2115 6.6668 C 0 0 0 0 0 0 3.5743 -6.0828 5.8470 C 0 0 0 0 0 0 4.5388 -5.7292 4.8802 C 0 0 0 0 0 0 5.7069 -6.5098 4.7502 C 0 0 0 0 0 0 5.8996 -7.6395 5.5689 C 0 0 0 0 0 0 4.3275 -4.5393 4.0346 C 0 0 0 0 0 0 5.3401 -3.7046 3.7434 C 0 0 0 0 0 0 5.2137 -2.2908 2.7013 S 0 0 0 0 0 0 3.4561 -2.4946 2.2785 C 0 0 0 0 0 0 2.6066 -3.4035 2.6369 N 0 0 0 0 0 0 3.0482 -4.3928 3.4796 N 0 0 0 0 0 0 3.0829 -1.4675 1.4371 N 0 0 0 0 0 0 1.7220 -1.1648 1.0391 C 0 0 0 0 0 0 1.7461 -0.1000 -0.0586 C 0 0 1 0 0 0 2.1868 -0.5058 -0.9717 H 0 0 0 0 0 0 0.3829 0.5229 -0.3729 C 0 0 0 0 0 0 0.6758 2.0113 -0.5199 C 0 0 0 0 0 0 2.1971 2.1018 -0.4377 C 0 0 0 0 0 0 2.5452 0.9926 0.3743 O 0 0 0 0 0 0 3.4495 -11.4215 10.2823 H 0 0 0 0 0 0 3.2978 -12.4054 8.8298 H 0 0 0 0 0 0 4.5191 -12.7996 10.0373 H 0 0 0 0 0 0 5.5966 -11.6612 8.0980 H 0 0 0 0 0 0 5.7321 -10.6654 9.5355 H 0 0 0 0 0 0 6.1591 -9.4770 7.2988 H 0 0 0 0 0 0 3.0122 -7.4393 7.4037 H 0 0 0 0 0 0 2.6863 -5.4808 5.9753 H 0 0 0 0 0 0 6.4527 -6.2547 4.0119 H 0 0 0 0 0 0 6.7985 -8.2250 5.4446 H 0 0 0 0 0 0 6.3192 -3.8631 4.1681 H 0 0 0 0 0 0 2.3514 -5.0994 3.6928 H 0 0 0 0 0 0 3.7074 -0.7019 1.2232 H 0 0 0 0 0 0 1.1774 -0.8051 1.9132 H 0 0 0 0 0 0 1.2173 -2.0665 0.6885 H 0 0 0 0 0 0 -0.3303 0.3603 0.4364 H 0 0 0 0 0 0 -0.0429 0.0945 -1.2808 H 0 0 0 0 0 0 0.2867 2.4325 -1.4473 H 0 0 0 0 0 0 0.2282 2.5583 0.3108 H 0 0 0 0 0 0 2.6490 1.9892 -1.4247 H 0 0 0 0 0 0 2.5416 3.0426 -0.0072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC03458745 > 20_R_25_19_22_21 > -0.0818381 > 0.000146732 > 1 > 20_R_25_19_22_21 > 20_R_25_19_22_21 > ZINC03458745-562 $$$$ ZINC03458750 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.2430 10.6876 -3.3000 C 0 0 0 0 0 0 1.3161 9.8958 -2.3632 C 0 0 0 0 0 0 1.8906 8.5325 -1.9672 C 0 0 0 0 0 0 3.1083 8.3814 -1.9043 O 0 0 0 0 0 0 0.9854 7.5701 -1.7183 N 0 0 0 0 0 0 1.1832 6.2154 -1.3317 C 0 0 0 0 0 0 2.3997 5.7106 -0.8113 C 0 0 0 0 0 0 2.5073 4.3578 -0.4345 C 0 0 0 0 0 0 1.4033 3.4896 -0.5699 C 0 0 0 0 0 0 0.1859 3.9926 -1.0746 C 0 0 0 0 0 0 0.0779 5.3455 -1.4501 C 0 0 0 0 0 0 1.5011 2.0741 -0.1663 C 0 0 0 0 0 0 2.1696 1.7130 0.9422 C 0 0 0 0 0 0 2.3956 0.0550 1.4880 S 0 0 0 0 0 0 1.5104 -0.7492 0.1044 C 0 0 0 0 0 0 0.9298 -0.2288 -0.9266 N 0 0 0 0 0 0 0.9466 1.1375 -1.0508 N 0 0 0 0 0 0 1.4861 -2.1245 0.2218 N 0 0 0 0 0 0 2.3128 -2.9607 1.0731 C 0 0 0 0 0 0 1.8852 -4.4204 0.9096 C 0 0 2 0 0 0 0.8700 -4.5665 1.2849 H 0 0 0 0 0 0 2.8312 -5.4363 1.5476 C 0 0 0 0 0 0 2.7417 -6.6489 0.6284 C 0 0 0 0 0 0 1.8657 -6.1813 -0.5357 C 0 0 0 0 0 0 1.9161 -4.7646 -0.4657 O 0 0 0 0 0 0 2.4604 10.1249 -4.2087 H 0 0 0 0 0 0 1.7880 11.6335 -3.5929 H 0 0 0 0 0 0 3.1941 10.9137 -2.8157 H 0 0 0 0 0 0 0.3493 9.7595 -2.8485 H 0 0 0 0 0 0 1.1370 10.4686 -1.4530 H 0 0 0 0 0 0 0.0274 7.8401 -1.8667 H 0 0 0 0 0 0 3.2668 6.3410 -0.6852 H 0 0 0 0 0 0 3.4482 3.9906 -0.0519 H 0 0 0 0 0 0 -0.6736 3.3438 -1.1621 H 0 0 0 0 0 0 -0.8660 5.7054 -1.8321 H 0 0 0 0 0 0 2.6069 2.4606 1.5858 H 0 0 0 0 0 0 0.5309 1.4824 -1.9098 H 0 0 0 0 0 0 1.0900 -2.6619 -0.5381 H 0 0 0 0 0 0 3.3573 -2.8330 0.7850 H 0 0 0 0 0 0 2.2169 -2.6638 2.1181 H 0 0 0 0 0 0 3.8546 -5.0587 1.5531 H 0 0 0 0 0 0 2.5536 -5.6635 2.5772 H 0 0 0 0 0 0 3.7352 -6.9277 0.2752 H 0 0 0 0 0 0 2.3079 -7.5167 1.1263 H 0 0 0 0 0 0 2.2163 -6.5475 -1.5011 H 0 0 0 0 0 0 0.8347 -6.5121 -0.4000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC03458750 > 20_S_25_19_22_21 > 2.67052 > 7.81138e-05 > 1 > 20_S_25_19_22_21 > 20_S_25_19_22_21 > ZINC03458750-563 $$$$ ZINC03459288 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.6973 -0.0221 -2.1939 C 0 0 0 0 0 0 2.9750 0.4262 -0.9146 C 0 0 1 0 0 0 2.3796 -0.4218 -0.5761 H 0 0 0 0 0 0 3.9826 0.7997 0.1908 C 0 0 0 0 0 0 3.3207 1.2267 1.5233 C 0 0 0 0 0 0 2.2495 2.3238 1.2621 C 0 0 0 0 0 0 1.2830 2.1024 0.0642 C 0 0 1 0 0 0 2.0330 1.6115 -1.1962 C 0 0 0 0 0 0 0.0422 1.2649 0.3999 C 0 0 0 0 0 0 0.0237 0.0446 0.5541 O 0 0 0 0 0 0 -1.0261 2.0626 0.4136 N 0 0 0 0 0 0 -0.7178 3.2942 0.0001 C 0 0 0 0 0 0 -1.5007 4.2207 -0.1869 O 0 0 0 0 0 0 0.5950 3.3501 -0.2240 N 0 0 0 0 0 0 -2.3947 1.5927 0.6330 C 0 0 0 0 0 0 -2.7740 1.6918 2.1137 C 0 0 0 0 0 0 -2.0234 2.2586 2.9079 O 0 0 0 0 0 0 -3.9396 1.1148 2.4516 N 0 0 0 0 0 0 -4.5667 1.0423 3.7251 C 0 0 0 0 0 0 -5.5329 0.0304 3.9155 C 0 0 0 0 0 0 -6.2090 -0.0893 5.1455 C 0 0 0 0 0 0 -5.9318 0.8074 6.1930 C 0 0 0 0 0 0 -4.9809 1.8269 6.0093 C 0 0 0 0 0 0 -4.3028 1.9495 4.7808 C 0 0 0 0 0 0 -6.5835 0.6915 7.3732 F 0 0 0 0 0 0 4.4077 1.8298 2.4369 C 0 0 0 0 0 0 2.7473 0.0033 2.2704 C 0 0 0 0 0 0 4.3401 -0.8816 -2.0005 H 0 0 0 0 0 0 2.9851 -0.3158 -2.9657 H 0 0 0 0 0 0 4.3213 0.7737 -2.6018 H 0 0 0 0 0 0 4.6122 1.6119 -0.1768 H 0 0 0 0 0 0 4.6585 -0.0381 0.3706 H 0 0 0 0 0 0 2.7726 3.2641 1.0821 H 0 0 0 0 0 0 1.6754 2.4937 2.1755 H 0 0 0 0 0 0 1.3161 1.3265 -1.9685 H 0 0 0 0 0 0 2.6135 2.4341 -1.6160 H 0 0 0 0 0 0 1.0565 4.1865 -0.5417 H 0 0 0 0 0 0 -3.1018 2.1830 0.0478 H 0 0 0 0 0 0 -2.5008 0.5596 0.2979 H 0 0 0 0 0 0 -4.4037 0.6188 1.7083 H 0 0 0 0 0 0 -5.7603 -0.6698 3.1252 H 0 0 0 0 0 0 -6.9423 -0.8684 5.2911 H 0 0 0 0 0 0 -4.7742 2.5178 6.8130 H 0 0 0 0 0 0 -3.5892 2.7524 4.6701 H 0 0 0 0 0 0 3.9915 2.1471 3.3941 H 0 0 0 0 0 0 5.1985 1.1089 2.6486 H 0 0 0 0 0 0 4.8818 2.7013 1.9838 H 0 0 0 0 0 0 2.0917 -0.6064 1.6557 H 0 0 0 0 0 0 3.5435 -0.6620 2.6062 H 0 0 0 0 0 0 2.1826 0.3016 3.1544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03459288 > 2_S_8_4_1_3 > 7_S_14_9_6_8 > -27.5814 > 0.000111628 > 1 > 2_S_8_4_1_3 > 7_S_14_9_6_8 > 2_S_8_4_1_3 > 7_S_14_9_6_8 > ZINC03459288-564 $$$$ ZINC03464215 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.6826 -1.7721 -0.0819 C 0 0 0 0 0 0 1.3964 -2.5523 0.2592 C 0 0 0 0 0 0 0.1499 -1.6964 0.6143 C 0 0 1 0 0 0 0.3499 -0.8584 1.8834 C 0 0 0 0 0 0 0.6186 -1.3205 2.9914 O 0 0 0 0 0 0 0.2046 0.4311 1.5730 N 0 0 0 0 0 0 -0.0102 0.5934 0.2639 C 0 0 0 0 0 0 -0.1323 1.6695 -0.3152 O 0 0 0 0 0 0 -0.0109 -0.6005 -0.3271 N 0 0 0 0 0 0 0.3971 1.5338 2.5176 C 0 0 0 0 0 0 1.8201 2.0850 2.4183 C 0 0 0 0 0 0 2.6209 1.8178 3.3097 O 0 0 0 0 0 0 2.0785 2.8153 1.3214 N 0 0 0 0 0 0 3.2248 3.4052 0.9663 C 0 0 0 0 0 0 4.2966 3.4245 1.5688 O 0 0 0 0 0 0 2.9795 3.9871 -0.2128 O 0 0 0 0 0 0 4.0223 4.7028 -0.8537 C 0 0 0 0 0 0 3.5068 5.2671 -2.1808 C 0 0 0 0 0 0 -1.1146 -2.5662 0.7472 C 0 0 0 0 0 0 -1.1512 -3.6168 1.6958 C 0 0 0 0 0 0 -2.2914 -4.4326 1.8282 C 0 0 0 0 0 0 -3.4131 -4.2139 1.0092 C 0 0 0 0 0 0 -3.3917 -3.1782 0.0582 C 0 0 0 0 0 0 -2.2519 -2.3607 -0.0747 C 0 0 0 0 0 0 -4.8099 -5.2122 1.1687 Cl 0 0 0 0 0 0 3.5003 -2.4606 -0.2969 H 0 0 0 0 0 0 2.5564 -1.1382 -0.9598 H 0 0 0 0 0 0 3.0048 -1.1406 0.7474 H 0 0 0 0 0 0 1.6159 -3.2330 1.0833 H 0 0 0 0 0 0 1.1523 -3.1920 -0.5898 H 0 0 0 0 0 0 -0.1194 -0.7321 -1.3189 H 0 0 0 0 0 0 -0.3211 2.3317 2.3234 H 0 0 0 0 0 0 0.2129 1.2031 3.5417 H 0 0 0 0 0 0 1.3215 2.9180 0.6613 H 0 0 0 0 0 0 4.3666 5.5119 -0.2077 H 0 0 0 0 0 0 4.8714 4.0406 -1.0299 H 0 0 0 0 0 0 3.1727 4.4684 -2.8432 H 0 0 0 0 0 0 2.6678 5.9443 -2.0192 H 0 0 0 0 0 0 4.2906 5.8229 -2.6954 H 0 0 0 0 0 0 -0.3034 -3.7993 2.3417 H 0 0 0 0 0 0 -2.3072 -5.2266 2.5607 H 0 0 0 0 0 0 -4.2542 -3.0128 -0.5708 H 0 0 0 0 0 0 -2.2763 -1.5784 -0.8181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03464215 > 3_R_9_4_19_2 > -60.5162 > 0.000166253 > 1 > 3_R_9_4_19_2 > 3_R_9_4_19_2 > ZINC03464215-565 $$$$ ZINC03487168 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.0581 8.0404 0.3317 C 0 0 0 0 0 0 3.1597 6.6642 -0.3121 C 0 0 0 0 0 0 3.4356 6.6178 -1.6972 C 0 0 0 0 0 0 3.5337 5.3902 -2.3735 C 0 0 0 0 0 0 3.3583 4.1907 -1.6665 C 0 0 0 0 0 0 3.0875 4.2231 -0.2869 C 0 0 0 0 0 0 2.9794 5.4496 0.4186 C 0 0 0 0 0 0 2.6889 5.4158 1.8942 C 0 0 0 0 0 0 2.8226 6.3726 2.6581 O 0 0 0 0 0 0 2.2498 4.2148 2.3157 O 0 0 0 0 0 0 1.9395 4.0262 3.6938 C 0 0 0 0 0 0 1.4164 2.6083 3.9401 C 0 0 0 0 0 0 1.2325 2.2412 5.0986 O 0 0 0 0 0 0 1.1652 1.8576 2.8521 N 0 0 0 0 0 0 0.7194 0.5738 2.7529 C 0 0 0 0 0 0 0.3141 -0.0507 1.5785 C 0 0 0 0 0 0 -0.0520 -1.4182 1.7998 C 0 0 0 0 0 0 0.0458 -1.8013 3.0850 C 0 0 0 0 0 0 0.6101 -0.5418 4.1231 S 0 0 0 0 0 0 -0.2983 -3.2078 3.3589 C 0 0 0 0 0 0 -0.4917 -3.7751 1.9301 C 0 0 0 0 0 0 -0.4988 -2.5639 0.9528 C 0 0 0 0 0 0 0.3090 0.6218 0.2420 C 0 0 0 0 0 0 1.0693 1.5367 -0.0557 O 0 0 0 0 0 0 -0.6398 0.2263 -0.5969 N 0 0 0 0 0 0 3.8589 8.1836 1.0579 H 0 0 0 0 0 0 3.1388 8.8380 -0.4070 H 0 0 0 0 0 0 2.1003 8.1617 0.8383 H 0 0 0 0 0 0 3.5731 7.5323 -2.2561 H 0 0 0 0 0 0 3.7437 5.3696 -3.4330 H 0 0 0 0 0 0 3.4319 3.2418 -2.1778 H 0 0 0 0 0 0 2.9703 3.2761 0.2191 H 0 0 0 0 0 0 1.1772 4.7372 4.0176 H 0 0 0 0 0 0 2.8274 4.1859 4.3083 H 0 0 0 0 0 0 1.3434 2.3261 1.9708 H 0 0 0 0 0 0 0.4959 -3.7191 3.9041 H 0 0 0 0 0 0 -1.2172 -3.2672 3.9432 H 0 0 0 0 0 0 0.3625 -4.4103 1.6917 H 0 0 0 0 0 0 -1.3846 -4.3947 1.8418 H 0 0 0 0 0 0 0.1670 -2.7304 0.1049 H 0 0 0 0 0 0 -1.5044 -2.3941 0.5681 H 0 0 0 0 0 0 -1.2971 -0.4764 -0.3045 H 0 0 0 0 0 0 -0.7031 0.6832 -1.4919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03487168 > 6.53139 > 5.16963e-05 > 1 > ZINC03487168-566 $$$$ ZINC03495848 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.2294 9.3288 4.3769 C 0 0 0 0 0 0 0.4852 10.2680 3.4191 C 0 0 0 0 0 0 0.6049 11.6331 3.7566 C 0 0 0 0 0 0 1.2587 12.5274 2.8888 C 0 0 0 0 0 0 1.7997 12.0585 1.6782 C 0 0 0 0 0 0 1.6849 10.6981 1.3364 C 0 0 0 0 0 0 1.0218 9.7935 2.1961 C 0 0 0 0 0 0 0.9247 8.4821 1.8962 N 0 0 0 0 0 0 0.6574 7.7560 0.7605 C 0 0 0 0 0 0 0.4774 6.4713 0.9970 N 0 0 0 0 0 0 0.2199 5.7887 -0.1153 C 0 0 0 0 0 0 0.1315 6.2628 -1.3542 N 0 0 0 0 0 0 0.3271 7.5616 -1.3917 C 0 0 0 0 0 0 0.5999 8.3857 -0.4043 N 0 0 0 0 0 0 0.2416 8.1240 -2.6247 N 0 0 0 0 0 0 0.0609 4.2944 0.0404 C 0 0 0 0 0 0 1.6892 3.4987 -0.1003 S 0 0 0 0 0 0 1.1812 1.8316 0.1266 C 0 0 0 0 0 0 -0.0752 1.4386 0.3542 N 0 0 0 0 0 0 -0.0224 0.0683 0.4696 N 0 0 0 0 0 0 1.2614 -0.2505 0.3020 C 0 0 0 0 0 0 2.0620 0.8126 0.0841 N 0 0 0 0 0 0 3.4967 0.8709 -0.1401 C 0 0 0 0 0 0 1.7704 -1.6528 0.3503 C 0 0 0 0 0 0 0.4651 8.5857 4.7688 H 0 0 0 0 0 0 -0.6568 9.8695 5.2214 H 0 0 0 0 0 0 -1.0424 8.8118 3.8660 H 0 0 0 0 0 0 0.1945 12.0033 4.6845 H 0 0 0 0 0 0 1.3461 13.5716 3.1521 H 0 0 0 0 0 0 2.3048 12.7395 1.0096 H 0 0 0 0 0 0 2.1128 10.3548 0.4060 H 0 0 0 0 0 0 0.8378 7.8928 2.7047 H 0 0 0 0 0 0 0.2829 7.4981 -3.4106 H 0 0 0 0 0 0 0.6092 9.0554 -2.7205 H 0 0 0 0 0 0 -0.6114 3.9088 -0.7272 H 0 0 0 0 0 0 -0.3839 4.0685 1.0104 H 0 0 0 0 0 0 3.6951 1.3213 -1.1132 H 0 0 0 0 0 0 3.9616 1.4829 0.6334 H 0 0 0 0 0 0 3.9403 -0.1235 -0.1157 H 0 0 0 0 0 0 2.2354 -1.9173 -0.5991 H 0 0 0 0 0 0 2.5014 -1.7605 1.1514 H 0 0 0 0 0 0 0.9489 -2.3452 0.5372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 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 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03495848 > -233.333 > 0.000123963 > 1 > ZINC03495848-567 $$$$ ZINC03504099 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.9245 -0.6933 0.2374 C 0 0 0 0 0 0 0.4837 -0.3414 -0.1067 C 0 0 0 0 0 0 -0.2446 -1.2046 -0.5878 O 0 0 0 0 0 0 0.1098 0.9208 0.1657 N 0 0 0 0 0 0 -1.1474 1.5542 -0.0373 C 0 0 0 0 0 0 -1.3782 2.7648 0.6509 C 0 0 0 0 0 0 -2.5918 3.4614 0.4909 C 0 0 0 0 0 0 -3.5937 2.9558 -0.3642 C 0 0 0 0 0 0 -3.3619 1.7549 -1.0673 C 0 0 0 0 0 0 -2.1478 1.0592 -0.9086 C 0 0 0 0 0 0 -4.8663 3.6786 -0.5469 C 0 0 0 0 0 0 -4.8977 5.0193 -0.6383 C 0 0 0 0 0 0 -6.3612 5.9849 -0.8002 S 0 0 0 0 0 0 -7.5384 4.5984 -0.7492 C 0 0 0 0 0 0 -7.3311 3.3266 -0.6246 N 0 0 0 0 0 0 -6.0314 2.8992 -0.5170 N 0 0 0 0 0 0 -8.8188 5.1029 -0.8677 N 0 0 0 0 0 0 -10.0256 4.2887 -0.8691 C 0 0 0 0 0 0 -11.2933 5.1408 -1.0154 C 0 0 0 0 0 0 -12.5688 4.2918 -1.0182 C 0 0 0 0 0 0 -13.6818 5.1582 -1.1560 O 0 0 0 0 0 0 -14.9164 4.4615 -1.1700 C 0 0 0 0 0 0 2.0989 -0.5909 1.3083 H 0 0 0 0 0 0 2.1394 -1.7249 -0.0437 H 0 0 0 0 0 0 2.6172 -0.0452 -0.2992 H 0 0 0 0 0 0 0.8103 1.4854 0.6173 H 0 0 0 0 0 0 -0.6302 3.1685 1.3171 H 0 0 0 0 0 0 -2.7553 4.3772 1.0396 H 0 0 0 0 0 0 -4.1096 1.3679 -1.7445 H 0 0 0 0 0 0 -2.0053 0.1516 -1.4757 H 0 0 0 0 0 0 -3.9816 5.5895 -0.6315 H 0 0 0 0 0 0 -5.9327 1.8982 -0.3796 H 0 0 0 0 0 0 -8.9624 6.0951 -0.9661 H 0 0 0 0 0 0 -9.9634 3.5661 -1.6847 H 0 0 0 0 0 0 -10.0653 3.7139 0.0579 H 0 0 0 0 0 0 -11.3512 5.8627 -0.1997 H 0 0 0 0 0 0 -11.2493 5.7153 -1.9416 H 0 0 0 0 0 0 -12.5436 3.5770 -1.8426 H 0 0 0 0 0 0 -12.6459 3.7247 -0.0889 H 0 0 0 0 0 0 -14.9663 3.7621 -2.0056 H 0 0 0 0 0 0 -15.0696 3.9096 -0.2416 H 0 0 0 0 0 0 -15.7366 5.1714 -1.2775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC03504099 > -3.89124 > 6.58925e-05 > 1 > ZINC03504099-568 $$$$ ZINC03505574 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.4077 -4.3476 1.5098 C 0 0 0 0 0 0 0.3229 -2.5638 1.1885 S 0 0 0 0 0 0 -1.3400 -2.1461 0.7109 C 0 0 0 0 0 0 -2.3299 -3.1466 0.6012 C 0 0 0 0 0 0 -3.6418 -2.8077 0.2216 C 0 0 0 0 0 0 -3.9695 -1.4676 -0.0509 C 0 0 0 0 0 0 -2.9881 -0.4642 0.0558 C 0 0 0 0 0 0 -1.6646 -0.7942 0.4391 C 0 0 0 0 0 0 -0.6116 0.1537 0.5702 N 0 0 0 0 0 0 -0.6052 1.4865 0.4175 C 0 0 0 0 0 0 -1.5886 2.1628 0.1164 O 0 0 0 0 0 0 0.7498 2.1615 0.6515 C 0 0 0 0 0 0 0.6715 3.6000 0.3953 N 0 0 0 0 0 0 0.4777 4.5188 1.3421 C 0 0 0 0 0 0 0.3007 4.3191 2.5438 O 0 0 0 0 0 0 0.5545 5.8994 0.7004 C 0 0 0 0 0 0 1.6665 6.7749 1.3218 C 0 0 0 0 0 0 1.7484 8.1554 0.6438 C 0 0 0 0 0 0 0.3901 8.8766 0.6827 C 0 0 0 0 0 0 -0.7252 8.0151 0.0659 C 0 0 0 0 0 0 -0.8039 6.6347 0.7442 C 0 0 0 0 0 0 0.8941 5.4920 -0.6501 N 0 0 0 0 0 0 0.9662 4.1660 -0.7812 C 0 0 0 0 0 0 1.2789 3.5809 -1.8140 O 0 0 0 0 0 0 0.1587 -4.9133 0.6117 H 0 0 0 0 0 0 1.4170 -4.6229 1.8159 H 0 0 0 0 0 0 -0.2788 -4.6281 2.3090 H 0 0 0 0 0 0 -2.1033 -4.1808 0.8032 H 0 0 0 0 0 0 -4.3971 -3.5759 0.1384 H 0 0 0 0 0 0 -4.9758 -1.2042 -0.3438 H 0 0 0 0 0 0 -3.2818 0.5503 -0.1643 H 0 0 0 0 0 0 0.2689 -0.2680 0.8299 H 0 0 0 0 0 0 1.0688 1.9721 1.6777 H 0 0 0 0 0 0 1.4969 1.7007 0.0032 H 0 0 0 0 0 0 1.4665 6.9106 2.3865 H 0 0 0 0 0 0 2.6328 6.2714 1.2614 H 0 0 0 0 0 0 2.0764 8.0432 -0.3902 H 0 0 0 0 0 0 2.5049 8.7655 1.1386 H 0 0 0 0 0 0 0.4589 9.8292 0.1558 H 0 0 0 0 0 0 0.1347 9.1169 1.7160 H 0 0 0 0 0 0 -0.5492 7.8936 -1.0036 H 0 0 0 0 0 0 -1.6835 8.5273 0.1600 H 0 0 0 0 0 0 -1.5830 6.0312 0.2744 H 0 0 0 0 0 0 -1.1124 6.7623 1.7836 H 0 0 0 0 0 0 1.0687 6.1349 -1.4042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 M END > ZINC03505574 > -32.2359 > 0.000115831 > 1 > ZINC03505574-569 $$$$ ZINC03507946 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 8.2364 -8.3974 1.1282 C 0 0 0 0 0 0 7.3565 -7.3934 0.4058 C 0 0 0 0 0 0 6.3390 -6.7192 1.1110 C 0 0 0 0 0 0 5.5120 -5.7802 0.4501 C 0 0 0 0 0 0 5.6988 -5.5134 -0.9243 C 0 0 0 0 0 0 6.7232 -6.1948 -1.6255 C 0 0 0 0 0 0 7.5462 -7.1272 -0.9670 C 0 0 0 0 0 0 8.7828 -7.9340 -1.8641 Cl 0 0 0 0 0 0 4.8520 -4.5861 -1.5026 O 0 0 0 0 0 0 5.0102 -4.3018 -2.8855 C 0 0 0 0 0 0 4.4650 -5.0567 1.0748 N 0 0 0 0 0 0 4.0414 -5.0217 2.3491 C 0 0 0 0 0 0 4.5266 -5.6810 3.2652 O 0 0 0 0 0 0 2.8647 -4.0856 2.6430 C 0 0 0 0 0 0 2.5473 -3.3239 1.4803 O 0 0 0 0 0 0 1.5267 -2.4548 1.5088 C 0 0 0 0 0 0 0.8210 -2.2681 2.5000 O 0 0 0 0 0 0 1.3370 -1.7448 0.2103 C 0 0 0 0 0 0 0.2780 -0.8171 0.0783 C 0 0 0 0 0 0 0.0695 -0.1301 -1.1342 C 0 0 0 0 0 0 0.9214 -0.3643 -2.2306 C 0 0 0 0 0 0 1.9791 -1.2834 -2.1120 C 0 0 0 0 0 0 2.1878 -1.9707 -0.9002 C 0 0 0 0 0 0 0.7318 0.2926 -3.4094 O 0 0 0 0 0 0 8.1431 -9.3823 0.6697 H 0 0 0 0 0 0 9.2818 -8.0919 1.0760 H 0 0 0 0 0 0 7.9635 -8.4876 2.1799 H 0 0 0 0 0 0 6.2085 -6.9378 2.1594 H 0 0 0 0 0 0 6.9023 -6.0219 -2.6748 H 0 0 0 0 0 0 5.9964 -3.8865 -3.0973 H 0 0 0 0 0 0 4.8529 -5.1916 -3.4967 H 0 0 0 0 0 0 4.2699 -3.5609 -3.1876 H 0 0 0 0 0 0 3.9590 -4.4432 0.4514 H 0 0 0 0 0 0 3.1333 -3.4264 3.4704 H 0 0 0 0 0 0 2.0085 -4.6856 2.9565 H 0 0 0 0 0 0 -0.3833 -0.6282 0.9127 H 0 0 0 0 0 0 -0.7470 0.5730 -1.2088 H 0 0 0 0 0 0 2.6327 -1.4605 -2.9537 H 0 0 0 0 0 0 3.0100 -2.6681 -0.8414 H 0 0 0 0 0 0 0.0024 0.8925 -3.3967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03507946 > -15.0019 > 0.000135738 > 1 > ZINC03507946-570 $$$$ ZINC03508543 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.1437 10.8494 2.7708 C 0 0 0 0 0 0 4.9964 9.7434 1.7416 C 0 0 0 0 0 0 4.8113 8.4120 2.1659 C 0 0 0 0 0 0 4.6743 7.3694 1.2183 C 0 0 0 0 0 0 4.7160 7.6599 -0.1634 C 0 0 0 0 0 0 4.9019 9.0000 -0.5819 C 0 0 0 0 0 0 5.0420 10.0342 0.3617 C 0 0 0 0 0 0 5.2667 11.6538 -0.1967 Cl 0 0 0 0 0 0 4.5701 6.5948 -1.0311 O 0 0 0 0 0 0 4.6293 6.8500 -2.4266 C 0 0 0 0 0 0 4.4802 6.0041 1.5539 N 0 0 0 0 0 0 4.4884 5.3738 2.7411 C 0 0 0 0 0 0 4.6734 5.9254 3.8234 O 0 0 0 0 0 0 4.2530 3.8605 2.7117 C 0 0 0 0 0 0 4.0313 3.4303 1.3738 O 0 0 0 0 0 0 3.8075 2.1278 1.1075 C 0 0 0 0 0 0 3.7893 1.2637 1.9884 O 0 0 0 0 0 0 3.5889 1.8697 -0.3608 C 0 0 0 0 0 0 3.3499 0.5672 -0.9103 C 0 0 0 0 0 0 3.1548 0.3685 -2.2318 N 0 0 0 0 0 0 3.1933 1.4591 -3.0274 C 0 0 0 0 0 0 3.4271 2.7468 -2.5054 C 0 0 0 0 0 0 3.6243 2.9545 -1.1852 N 0 0 0 0 0 0 3.2945 -0.5656 -0.2014 N 0 0 0 0 0 0 6.1043 11.3516 2.6527 H 0 0 0 0 0 0 4.3519 11.5890 2.6484 H 0 0 0 0 0 0 5.0889 10.4614 3.7882 H 0 0 0 0 0 0 4.7743 8.2125 3.2254 H 0 0 0 0 0 0 4.9406 9.2663 -1.6262 H 0 0 0 0 0 0 4.5114 5.9117 -2.9681 H 0 0 0 0 0 0 3.8268 7.5170 -2.7444 H 0 0 0 0 0 0 5.5911 7.2769 -2.7140 H 0 0 0 0 0 0 4.3334 5.3968 0.7565 H 0 0 0 0 0 0 3.3911 3.6244 3.3382 H 0 0 0 0 0 0 5.1247 3.3598 3.1368 H 0 0 0 0 0 0 3.0368 1.3039 -4.0846 H 0 0 0 0 0 0 3.4550 3.6125 -3.1504 H 0 0 0 0 0 0 3.1106 -1.4476 -0.6545 H 0 0 0 0 0 0 3.4105 -0.5648 0.8051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03508543 > 26.3852 > 9.5852e-05 > 1 > ZINC03508543-571 $$$$ ZINC03509822 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.9648 3.9143 0.1879 C 0 0 0 0 0 0 7.6240 4.5670 0.0815 C 0 0 0 0 0 0 6.3742 4.0199 0.0647 C 0 0 0 0 0 0 5.4201 5.0726 -0.0466 C 0 0 0 0 0 0 6.1217 6.2555 -0.1015 C 0 0 0 0 0 0 7.4760 5.9419 -0.0181 N 0 0 0 0 0 0 8.5423 6.8649 -0.0290 C 0 0 0 0 0 0 8.9221 7.5131 1.1613 C 0 0 0 0 0 0 9.9871 8.4354 1.1534 C 0 0 0 0 0 0 10.6822 8.7166 -0.0504 C 0 0 0 0 0 0 10.2897 8.0595 -1.2344 C 0 0 0 0 0 0 9.2253 7.1375 -1.2288 C 0 0 0 0 0 0 11.7328 9.6014 -0.1502 O 0 0 0 0 0 0 12.1473 10.2854 1.0232 C 0 0 0 0 0 0 5.6439 7.6758 -0.2263 C 0 0 0 0 0 0 3.9361 4.9823 -0.0972 C 0 0 0 0 0 0 3.2034 5.9706 -0.1722 O 0 0 0 0 0 0 3.3587 3.5673 -0.0466 C 0 0 0 0 0 0 1.5377 3.5196 -0.1285 S 0 0 0 0 0 0 1.3291 1.7804 -0.0402 C 0 0 0 0 0 0 0.1119 1.2260 -0.0703 N 0 0 0 0 0 0 -0.7696 1.7019 -0.1421 H 0 0 0 0 0 0 0.3819 -0.0772 0.0176 C 0 0 0 0 0 0 1.6784 -0.3565 0.0993 N 0 0 0 0 0 0 2.3092 0.8753 0.0611 N 0 0 0 0 0 0 -0.6292 -1.0124 0.0196 N 0 0 0 0 0 0 9.5610 4.1015 -0.7054 H 0 0 0 0 0 0 9.5156 4.2927 1.0493 H 0 0 0 0 0 0 8.8653 2.8349 0.3031 H 0 0 0 0 0 0 6.1671 2.9611 0.1297 H 0 0 0 0 0 0 8.3929 7.2999 2.0785 H 0 0 0 0 0 0 10.2501 8.9131 2.0843 H 0 0 0 0 0 0 10.8122 8.2675 -2.1565 H 0 0 0 0 0 0 8.9301 6.6399 -2.1409 H 0 0 0 0 0 0 12.4923 9.5897 1.7894 H 0 0 0 0 0 0 12.9796 10.9456 0.7795 H 0 0 0 0 0 0 11.3450 10.9030 1.4292 H 0 0 0 0 0 0 5.0753 7.9668 0.6571 H 0 0 0 0 0 0 6.4562 8.3912 -0.3468 H 0 0 0 0 0 0 4.9896 7.7856 -1.0912 H 0 0 0 0 0 0 3.6878 3.0896 0.8760 H 0 0 0 0 0 0 3.7692 2.9931 -0.8770 H 0 0 0 0 0 0 -1.6088 -0.7873 -0.0437 H 0 0 0 0 0 0 -0.3853 -1.9905 0.0871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 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 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03509822 > -22.4051 > 0.000108807 > 1 > ZINC03509822-572 $$$$ ZINC03511165 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 12.6375 5.3379 -4.3541 C 0 0 0 0 0 0 11.1744 5.5259 -3.9963 C 0 0 0 0 0 0 10.3302 4.4022 -3.8874 C 0 0 0 0 0 0 8.9645 4.5630 -3.5535 C 0 0 0 0 0 0 8.4357 5.8535 -3.3301 C 0 0 0 0 0 0 9.2904 6.9771 -3.4414 C 0 0 0 0 0 0 10.6489 6.8161 -3.7714 C 0 0 0 0 0 0 11.6527 8.2167 -3.8958 Cl 0 0 0 0 0 0 7.0929 5.9332 -3.0107 O 0 0 0 0 0 0 6.5292 7.2190 -2.7935 C 0 0 0 0 0 0 8.0414 3.4947 -3.4239 N 0 0 0 0 0 0 8.2007 2.1636 -3.5083 C 0 0 0 0 0 0 9.2659 1.6011 -3.7493 O 0 0 0 0 0 0 6.9417 1.3187 -3.2889 C 0 0 0 0 0 0 5.8656 2.1510 -2.8621 O 0 0 0 0 0 0 4.6564 1.6166 -2.6389 C 0 0 0 0 0 0 4.4040 0.4210 -2.7884 O 0 0 0 0 0 0 3.6523 2.6247 -2.1970 C 0 0 0 0 0 0 3.9887 3.9886 -2.0091 C 0 0 0 0 0 0 3.0110 4.9124 -1.5906 C 0 0 0 0 0 0 1.6912 4.4844 -1.3565 C 0 0 0 0 0 0 1.3476 3.1330 -1.5393 C 0 0 0 0 0 0 2.3232 2.2072 -1.9571 C 0 0 0 0 0 0 0.0667 2.7293 -1.3091 O 0 0 0 0 0 0 12.8727 5.8656 -5.2789 H 0 0 0 0 0 0 13.2752 5.7318 -3.5622 H 0 0 0 0 0 0 12.8851 4.2853 -4.4940 H 0 0 0 0 0 0 10.7504 3.4246 -4.0654 H 0 0 0 0 0 0 8.9306 7.9806 -3.2783 H 0 0 0 0 0 0 7.0018 7.7245 -1.9502 H 0 0 0 0 0 0 6.6094 7.8457 -3.6828 H 0 0 0 0 0 0 5.4696 7.1126 -2.5612 H 0 0 0 0 0 0 7.0992 3.7881 -3.2071 H 0 0 0 0 0 0 7.1533 0.5535 -2.5398 H 0 0 0 0 0 0 6.6914 0.8131 -4.2233 H 0 0 0 0 0 0 4.9945 4.3443 -2.1791 H 0 0 0 0 0 0 3.2716 5.9507 -1.4471 H 0 0 0 0 0 0 0.9407 5.1922 -1.0353 H 0 0 0 0 0 0 2.0573 1.1689 -2.0971 H 0 0 0 0 0 0 -0.0723 1.8059 -1.4521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03511165 > -20.5936 > 8.66653e-05 > 1 > ZINC03511165-573 $$$$ ZINC03523894 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.2267 -1.4574 5.4656 C 0 0 0 0 0 0 -2.6759 -1.3263 4.0609 C 0 0 0 0 0 0 -3.5170 -0.9194 3.0059 C 0 0 0 0 0 0 -3.0054 -0.7982 1.7002 C 0 0 0 0 0 0 -1.6467 -1.0767 1.4361 C 0 0 0 0 0 0 -0.8114 -1.5021 2.4943 C 0 0 0 0 0 0 -1.3226 -1.6214 3.8006 C 0 0 0 0 0 0 -1.1137 -0.9586 0.0091 C 0 0 1 0 0 0 -1.8558 -0.4647 -0.6154 H 0 0 0 0 0 0 0.1660 -0.1017 -0.0904 C 0 0 0 0 0 0 1.2634 -0.6556 -0.2008 O 0 0 0 0 0 0 0.0313 1.3886 -0.0428 C 0 0 0 0 0 0 -1.2098 2.0403 0.1641 C 0 0 0 0 0 0 -1.2849 3.4463 0.2026 C 0 0 0 0 0 0 -0.1227 4.2243 0.0378 C 0 0 0 0 0 0 1.1165 3.5879 -0.1676 C 0 0 0 0 0 0 1.1913 2.1821 -0.2053 C 0 0 0 0 0 0 -0.2057 5.7361 0.0766 C 0 0 0 0 0 0 -0.8686 -2.6442 -0.6522 S 0 0 0 0 0 0 -2.5413 -3.0279 -1.0110 C 0 0 0 0 0 0 -3.0117 -4.2744 -0.8851 N 0 0 0 0 0 0 -2.5048 -5.0864 -0.5809 H 0 0 0 0 0 0 -4.2902 -4.1416 -1.2407 C 0 0 0 0 0 0 -4.6308 -2.9033 -1.5825 N 0 0 0 0 0 0 -3.4697 -2.1644 -1.4390 N 0 0 0 0 0 0 -5.1432 -5.2228 -1.2380 N 0 0 0 0 0 0 -3.6080 -2.4658 5.6274 H 0 0 0 0 0 0 -2.4526 -1.2588 6.2074 H 0 0 0 0 0 0 -4.0402 -0.7508 5.6323 H 0 0 0 0 0 0 -4.5593 -0.7025 3.1916 H 0 0 0 0 0 0 -3.6672 -0.4977 0.8992 H 0 0 0 0 0 0 0.2265 -1.7422 2.3076 H 0 0 0 0 0 0 -0.6709 -1.9437 4.6002 H 0 0 0 0 0 0 -2.1250 1.4861 0.3032 H 0 0 0 0 0 0 -2.2410 3.9246 0.3613 H 0 0 0 0 0 0 2.0160 4.1728 -0.2969 H 0 0 0 0 0 0 2.1530 1.7128 -0.3625 H 0 0 0 0 0 0 -0.3903 6.1281 -0.9238 H 0 0 0 0 0 0 -1.0143 6.0651 0.7299 H 0 0 0 0 0 0 0.7235 6.1679 0.4494 H 0 0 0 0 0 0 -6.1041 -5.0842 -1.5170 H 0 0 0 0 0 0 -4.8710 -6.1571 -0.9783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 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 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03523894 > 8_S_19_10_5_9 > -7.64662 > 7.67798e-05 > 1 > 8_S_19_10_5_9 > 8_S_19_10_5_9 > ZINC03523894-574 $$$$ ZINC03523895 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.2390 3.2059 -5.4446 C 0 0 0 0 0 0 2.7357 2.8837 -4.0529 C 0 0 0 0 0 0 3.5759 3.0604 -2.9370 C 0 0 0 0 0 0 3.1058 2.7614 -1.6444 C 0 0 0 0 0 0 1.7891 2.2893 -1.4408 C 0 0 0 0 0 0 0.9543 2.1080 -2.5728 C 0 0 0 0 0 0 1.4239 2.4069 -3.8661 C 0 0 0 0 0 0 1.3414 1.9759 -0.0042 C 0 0 2 0 0 0 2.0510 1.2377 0.3712 H 0 0 0 0 0 0 -0.0500 1.3133 0.1562 C 0 0 0 0 0 0 -0.1024 0.0913 0.2917 O 0 0 0 0 0 0 -1.2841 2.1629 0.1801 C 0 0 0 0 0 0 -2.4430 1.6513 0.8079 C 0 0 0 0 0 0 -3.6300 2.4073 0.8563 C 0 0 0 0 0 0 -3.6791 3.6845 0.2646 C 0 0 0 0 0 0 -2.5377 4.1959 -0.3832 C 0 0 0 0 0 0 -1.3512 3.4390 -0.4302 C 0 0 0 0 0 0 -4.9583 4.4945 0.3071 C 0 0 0 0 0 0 1.5580 3.4532 1.0618 S 0 0 0 0 0 0 1.0284 2.7526 2.5802 C 0 0 0 0 0 0 0.0291 3.2875 3.2916 N 0 0 0 0 0 0 -0.5166 4.1007 3.0658 H 0 0 0 0 0 0 -0.0684 2.4512 4.3259 C 0 0 0 0 0 0 0.8065 1.4515 4.2962 N 0 0 0 0 0 0 1.5370 1.6508 3.1369 N 0 0 0 0 0 0 -1.0124 2.6468 5.3089 N 0 0 0 0 0 0 2.7559 2.5733 -6.1898 H 0 0 0 0 0 0 3.0289 4.2474 -5.6887 H 0 0 0 0 0 0 4.3152 3.0460 -5.5161 H 0 0 0 0 0 0 4.5851 3.4246 -3.0661 H 0 0 0 0 0 0 3.7668 2.9001 -0.8004 H 0 0 0 0 0 0 -0.0559 1.7368 -2.4800 H 0 0 0 0 0 0 0.7713 2.2644 -4.7156 H 0 0 0 0 0 0 -2.4230 0.6706 1.2647 H 0 0 0 0 0 0 -4.5028 1.9969 1.3442 H 0 0 0 0 0 0 -2.5682 5.1682 -0.8545 H 0 0 0 0 0 0 -0.4960 3.8567 -0.9420 H 0 0 0 0 0 0 -5.5777 4.2631 -0.5598 H 0 0 0 0 0 0 -5.5314 4.2715 1.2076 H 0 0 0 0 0 0 -4.7444 5.5636 0.3007 H 0 0 0 0 0 0 -1.0626 1.9848 6.0706 H 0 0 0 0 0 0 -1.6838 3.3974 5.3078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 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 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03523895 > 8_R_19_10_5_9 > -5.33466 > 0.000115 > 1 > 8_R_19_10_5_9 > 8_R_19_10_5_9 > ZINC03523895-575 $$$$ ZINC03525556 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.1024 0.0402 0.4612 C 0 0 0 0 0 0 0.2542 1.4369 0.5634 C 0 0 0 0 0 0 1.4118 2.0587 0.0573 C 0 0 0 0 0 0 2.4144 1.2815 -0.5541 C 0 0 0 0 0 0 2.2628 -0.1159 -0.6544 C 0 0 0 0 0 0 1.1098 -0.7503 -0.1340 C 0 0 0 0 0 0 0.9238 -2.2371 -0.2412 C 0 0 0 0 0 0 -0.1946 -2.7250 -0.3974 O 0 0 0 0 0 0 2.0425 -2.9600 -0.0814 N 0 0 0 0 0 0 2.0926 -4.3127 -0.1418 N 0 0 0 0 0 0 3.2307 -4.8700 0.0660 C 0 0 0 0 0 0 3.4244 -6.2978 0.0300 C 0 0 0 0 0 0 4.5870 -6.9918 0.2440 C 0 0 0 0 0 0 4.4233 -8.4044 0.1346 C 0 0 0 0 0 0 3.1405 -8.7833 -0.1715 C 0 0 0 0 0 0 2.0972 -7.3830 -0.3090 S 0 0 0 0 0 0 2.6594 -10.0870 -0.3303 N 0 0 0 0 0 0 3.4145 -10.9899 -1.1972 C 0 0 0 0 0 0 2.9839 -12.4559 -0.9990 C 0 0 0 0 0 0 1.5745 -12.5782 -1.1559 O 0 0 0 0 0 0 0.8795 -11.8130 -0.1766 C 0 0 0 0 0 0 1.2142 -10.3174 -0.3337 C 0 0 0 0 0 0 1.5566 3.3863 0.1523 N 0 0 0 0 0 0 -0.7926 -0.4303 0.8440 H 0 0 0 0 0 0 -0.5267 2.0195 1.0299 H 0 0 0 0 0 0 3.3020 1.7487 -0.9551 H 0 0 0 0 0 0 3.0331 -0.6893 -1.1481 H 0 0 0 0 0 0 2.9073 -2.4811 0.1101 H 0 0 0 0 0 0 4.1157 -4.2699 0.2839 H 0 0 0 0 0 0 5.5414 -6.5441 0.4780 H 0 0 0 0 0 0 5.2449 -9.0879 0.2882 H 0 0 0 0 0 0 3.2482 -10.6975 -2.2351 H 0 0 0 0 0 0 4.4849 -10.8998 -1.0115 H 0 0 0 0 0 0 3.2841 -12.8165 -0.0137 H 0 0 0 0 0 0 3.4789 -13.0929 -1.7321 H 0 0 0 0 0 0 1.1382 -12.1625 0.8243 H 0 0 0 0 0 0 -0.1924 -11.9702 -0.2977 H 0 0 0 0 0 0 0.7397 -9.7576 0.4735 H 0 0 0 0 0 0 0.7967 -9.9463 -1.2710 H 0 0 0 0 0 0 0.7778 3.9626 0.4371 H 0 0 0 0 0 0 2.2858 3.8608 -0.3594 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 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 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03525556 > 33.461 > 7.02169e-05 > 1 > ZINC03525556-576 $$$$ ZINC03528611 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -2.4489 0.0349 -3.7587 C 0 0 0 0 0 0 -1.7515 0.1052 -2.3933 C 0 0 0 0 0 0 -2.7593 -0.1272 -1.2550 C 0 0 0 0 0 0 -0.5477 -0.8658 -2.3495 C 0 0 0 0 0 0 0.1765 -0.8660 -1.0911 N 0 0 0 0 0 0 0.0121 -1.8212 -0.0838 C 0 0 0 0 0 0 0.7257 -1.7631 1.0830 C 0 0 0 0 0 0 1.6998 -0.6792 1.3018 C 0 0 0 0 0 0 2.3949 -0.5157 2.3027 O 0 0 0 0 0 0 1.8078 0.2328 0.2654 N 0 0 0 0 0 0 2.4568 0.9934 0.3866 H 0 0 0 0 0 0 1.0952 0.1969 -0.9173 C 0 0 0 0 0 0 1.2870 1.0759 -1.7544 O 0 0 0 0 0 0 0.5691 -2.7376 2.0914 N 0 0 0 0 0 0 0.9281 -4.1349 1.7675 C 0 0 0 0 0 0 2.1953 -4.6620 2.4830 C 0 0 0 0 0 0 2.4254 -6.1399 2.1343 C 0 0 0 0 0 0 3.4516 -3.8373 2.1647 C 0 0 0 0 0 0 0.0033 -2.4445 3.2928 C 0 0 0 0 0 0 -0.0677 -3.2621 4.2090 O 0 0 0 0 0 0 -0.6096 -1.0848 3.5101 C 0 0 0 0 0 0 -1.6604 -0.6152 2.6872 C 0 0 0 0 0 0 -2.2255 0.6560 2.9113 C 0 0 0 0 0 0 -1.7593 1.4581 3.9696 C 0 0 0 0 0 0 -0.7332 0.9863 4.8092 C 0 0 0 0 0 0 -0.1662 -0.2844 4.5853 C 0 0 0 0 0 0 -2.3026 2.6790 4.1826 F 0 0 0 0 0 0 -0.9494 -2.8090 -0.2781 N 0 0 0 0 0 0 -2.8691 -0.9542 -3.9432 H 0 0 0 0 0 0 -3.2614 0.7594 -3.8244 H 0 0 0 0 0 0 -1.7509 0.2562 -4.5671 H 0 0 0 0 0 0 -1.3700 1.1219 -2.2841 H 0 0 0 0 0 0 -3.5933 0.5721 -1.3223 H 0 0 0 0 0 0 -3.1704 -1.1362 -1.2830 H 0 0 0 0 0 0 -2.2976 0.0219 -0.2793 H 0 0 0 0 0 0 0.1786 -0.6354 -3.1325 H 0 0 0 0 0 0 -0.8512 -1.8911 -2.5525 H 0 0 0 0 0 0 0.0805 -4.7783 2.0128 H 0 0 0 0 0 0 1.0783 -4.2472 0.6930 H 0 0 0 0 0 0 2.0376 -4.6152 3.5617 H 0 0 0 0 0 0 2.6095 -6.2762 1.0682 H 0 0 0 0 0 0 3.2838 -6.5427 2.6732 H 0 0 0 0 0 0 1.5610 -6.7476 2.4045 H 0 0 0 0 0 0 3.6127 -3.7441 1.0905 H 0 0 0 0 0 0 3.3857 -2.8368 2.5873 H 0 0 0 0 0 0 4.3420 -4.2962 2.5956 H 0 0 0 0 0 0 -2.0404 -1.2291 1.8835 H 0 0 0 0 0 0 -3.0220 1.0186 2.2784 H 0 0 0 0 0 0 -0.3841 1.6011 5.6256 H 0 0 0 0 0 0 0.6207 -0.6444 5.2337 H 0 0 0 0 0 0 -1.5288 -2.8332 -1.1048 H 0 0 0 0 0 0 -1.1111 -3.5409 0.4001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 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 19 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03528611 > 1.02565 > 4.51289e-05 > 1 > ZINC03528611-577 $$$$ ZINC03528687 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -4.5855 3.5392 -2.5343 C 0 0 0 0 0 0 -4.0864 3.3808 -1.0935 C 0 0 0 0 0 0 -2.6418 2.8677 -1.0257 C 0 0 0 0 0 0 -2.1425 2.7139 0.4214 C 0 0 0 0 0 0 -0.7654 2.2692 0.4884 N 0 0 0 0 0 0 0.3290 3.1354 0.4684 C 0 0 0 0 0 0 1.6113 2.6656 0.5145 C 0 0 0 0 0 0 1.8746 1.2216 0.6175 C 0 0 0 0 0 0 2.9810 0.6917 0.7049 O 0 0 0 0 0 0 0.7447 0.4195 0.6095 N 0 0 0 0 0 0 0.8858 -0.5768 0.6534 H 0 0 0 0 0 0 -0.5613 0.8678 0.5343 C 0 0 0 0 0 0 -1.4725 0.0438 0.5124 O 0 0 0 0 0 0 2.7120 3.5399 0.4927 N 0 0 0 0 0 0 2.9726 4.3261 1.7107 C 0 0 0 0 0 0 3.9421 3.6012 2.6577 C 0 0 0 0 0 0 3.5449 3.6248 -0.5780 C 0 0 0 0 0 0 4.5882 4.2762 -0.5521 O 0 0 0 0 0 0 3.1829 2.9060 -1.8529 C 0 0 0 0 0 0 1.9641 3.1650 -2.5236 C 0 0 0 0 0 0 1.6508 2.4854 -3.7176 C 0 0 0 0 0 0 2.5591 1.5576 -4.2604 C 0 0 0 0 0 0 3.7846 1.3142 -3.6134 C 0 0 0 0 0 0 4.0986 1.9920 -2.4183 C 0 0 0 0 0 0 2.2560 0.9056 -5.4067 F 0 0 0 0 0 0 0.0768 4.4989 0.3437 N 0 0 0 0 0 0 -5.6140 3.9013 -2.5523 H 0 0 0 0 0 0 -3.9741 4.2505 -3.0903 H 0 0 0 0 0 0 -4.5611 2.5880 -3.0672 H 0 0 0 0 0 0 -4.7433 2.6923 -0.5597 H 0 0 0 0 0 0 -4.1620 4.3396 -0.5791 H 0 0 0 0 0 0 -1.9869 3.5484 -1.5710 H 0 0 0 0 0 0 -2.5768 1.9051 -1.5358 H 0 0 0 0 0 0 -2.7576 2.0163 0.9937 H 0 0 0 0 0 0 -2.1952 3.6519 0.9729 H 0 0 0 0 0 0 3.3743 5.3083 1.4530 H 0 0 0 0 0 0 2.0422 4.5206 2.2451 H 0 0 0 0 0 0 3.5499 2.6324 2.9688 H 0 0 0 0 0 0 4.9087 3.4308 2.1811 H 0 0 0 0 0 0 4.1205 4.1905 3.5574 H 0 0 0 0 0 0 1.2651 3.8883 -2.1297 H 0 0 0 0 0 0 0.7171 2.6770 -4.2257 H 0 0 0 0 0 0 4.4832 0.6080 -4.0374 H 0 0 0 0 0 0 5.0427 1.8040 -1.9256 H 0 0 0 0 0 0 0.8193 5.1844 0.3791 H 0 0 0 0 0 0 -0.8630 4.8660 0.3008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 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 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03528687 > 6.98348 > 9.68234e-05 > 1 > ZINC03528687-578 $$$$ ZINC03528689 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -4.2468 6.6956 -4.3434 C 0 0 0 0 0 0 -4.0351 6.6715 -2.8253 C 0 0 0 0 0 0 -3.0224 5.6038 -2.3902 C 0 0 0 0 0 0 -2.8105 5.5851 -0.8668 C 0 0 0 0 0 0 -1.8301 4.6009 -0.4526 N 0 0 0 0 0 0 -0.4574 4.8529 -0.3887 C 0 0 0 0 0 0 0.4293 3.8998 0.0312 C 0 0 0 0 0 0 -0.0487 2.5484 0.3743 C 0 0 0 0 0 0 0.6498 1.5985 0.7248 O 0 0 0 0 0 0 -1.4169 2.3613 0.2673 N 0 0 0 0 0 0 -1.7766 1.4471 0.4886 H 0 0 0 0 0 0 -2.3319 3.3162 -0.1326 C 0 0 0 0 0 0 -3.5201 3.0093 -0.1971 O 0 0 0 0 0 0 1.8215 4.1304 0.0486 N 0 0 0 0 0 0 2.5042 4.2172 -1.2566 C 0 0 0 0 0 0 3.2158 5.5623 -1.5017 C 0 0 0 0 0 0 2.5454 4.0650 1.1988 C 0 0 0 0 0 0 3.7719 3.9533 1.2046 O 0 0 0 0 0 0 1.8281 4.1275 2.5206 C 0 0 0 0 0 0 1.9983 3.0771 3.4490 C 0 0 0 0 0 0 1.3444 3.1124 4.6961 C 0 0 0 0 0 0 0.5279 4.2095 5.0300 C 0 0 0 0 0 0 0.3757 5.2738 4.1206 C 0 0 0 0 0 0 1.0292 5.2402 2.8735 C 0 0 0 0 0 0 0.8862 6.2882 2.0269 F 0 0 0 0 0 0 -0.0188 6.1175 -0.7587 N 0 0 0 0 0 0 -3.3165 6.9114 -4.8697 H 0 0 0 0 0 0 -4.6218 5.7374 -4.7048 H 0 0 0 0 0 0 -4.9713 7.4610 -4.6234 H 0 0 0 0 0 0 -4.9912 6.4901 -2.3321 H 0 0 0 0 0 0 -3.6988 7.6547 -2.4936 H 0 0 0 0 0 0 -2.0690 5.7794 -2.8907 H 0 0 0 0 0 0 -3.3671 4.6226 -2.7207 H 0 0 0 0 0 0 -3.7408 5.3933 -0.3284 H 0 0 0 0 0 0 -2.4656 6.5481 -0.4925 H 0 0 0 0 0 0 3.2301 3.4047 -1.3295 H 0 0 0 0 0 0 1.7916 4.0422 -2.0644 H 0 0 0 0 0 0 3.7082 5.5579 -2.4744 H 0 0 0 0 0 0 2.5254 6.4036 -1.4954 H 0 0 0 0 0 0 3.9870 5.7555 -0.7552 H 0 0 0 0 0 0 2.6266 2.2347 3.1934 H 0 0 0 0 0 0 1.4726 2.2983 5.3958 H 0 0 0 0 0 0 0.0274 4.2399 5.9872 H 0 0 0 0 0 0 -0.2371 6.1244 4.3801 H 0 0 0 0 0 0 0.8904 6.4215 -0.4351 H 0 0 0 0 0 0 -0.6863 6.8638 -0.8793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 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 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03528689 > 8.52799 > 6.34277e-05 > 1 > ZINC03528689-579 $$$$ ZINC03530039 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.8986 -3.7724 0.0311 C 0 0 0 0 0 0 -2.5120 -4.7425 0.9768 C 0 0 0 0 0 0 -3.3647 -5.8205 1.2771 C 0 0 0 0 0 0 -4.6134 -5.9302 0.6246 C 0 0 0 0 0 0 -4.9982 -4.9610 -0.3221 C 0 0 0 0 0 0 -4.1493 -3.8729 -0.6265 C 0 0 0 0 0 0 -4.5964 -2.8683 -1.6318 C 0 0 0 0 0 0 -5.6311 -2.9742 -2.2895 O 0 0 0 0 0 0 -3.7573 -1.8256 -1.7344 O 0 0 0 0 0 0 -4.0352 -0.7896 -2.6731 C 0 0 0 0 0 0 -2.9835 0.3164 -2.5563 C 0 0 0 0 0 0 -2.8335 1.0970 -3.4927 O 0 0 0 0 0 0 -2.3004 0.3649 -1.3978 N 0 0 0 0 0 0 -1.2739 1.2485 -0.9665 C 0 0 0 0 0 0 -0.5965 2.1581 -1.8262 C 0 0 0 0 0 0 0.4243 2.9982 -1.3303 C 0 0 0 0 0 0 0.7587 2.9121 0.0307 C 0 0 0 0 0 0 0.1081 2.0235 0.8746 C 0 0 0 0 0 0 -0.9098 1.1792 0.3999 C 0 0 0 0 0 0 0.6365 2.1082 2.2804 C 0 0 0 0 0 0 1.5799 3.3349 2.2462 C 0 0 0 0 0 0 1.8062 3.7065 0.7608 C 0 0 0 0 0 0 -5.4373 -6.9521 0.9003 N 0 0 0 0 0 0 -2.8645 -7.0004 2.4384 Cl 0 0 0 0 0 0 -2.2188 -2.9608 -0.1838 H 0 0 0 0 0 0 -1.5567 -4.6648 1.4743 H 0 0 0 0 0 0 -5.9551 -5.0456 -0.8185 H 0 0 0 0 0 0 -5.0194 -0.3538 -2.4917 H 0 0 0 0 0 0 -4.0273 -1.1864 -3.6900 H 0 0 0 0 0 0 -2.5851 -0.3385 -0.7347 H 0 0 0 0 0 0 -0.8359 2.2291 -2.8760 H 0 0 0 0 0 0 0.9349 3.6883 -1.9859 H 0 0 0 0 0 0 -1.4005 0.4972 1.0784 H 0 0 0 0 0 0 -0.1703 2.2287 3.0041 H 0 0 0 0 0 0 1.1839 1.1947 2.5153 H 0 0 0 0 0 0 1.0713 4.1690 2.7313 H 0 0 0 0 0 0 2.5107 3.1710 2.7896 H 0 0 0 0 0 0 2.7949 3.3971 0.4203 H 0 0 0 0 0 0 1.6932 4.7761 0.5804 H 0 0 0 0 0 0 -6.2252 -7.1669 0.3076 H 0 0 0 0 0 0 -5.0986 -7.7042 1.4864 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 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 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 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 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03530039 > 3.00879 > 0.00012597 > 1 > ZINC03530039-580 $$$$ ZINC03531498 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.1981 1.6350 0.0241 C 0 0 0 0 0 0 0.0261 0.9394 0.0093 C 0 0 0 0 0 0 1.2545 1.6387 0.0012 C 0 0 0 0 0 0 1.2300 3.0548 0.0083 C 0 0 0 0 0 0 0.0046 3.7496 0.0231 C 0 0 0 0 0 0 -1.2171 3.0455 0.0311 C 0 0 0 0 0 0 -2.5372 3.8053 0.0471 C 0 0 0 0 0 0 -3.3544 3.5150 1.3222 C 0 0 0 0 0 0 -4.6722 4.3079 1.3377 C 0 0 0 0 0 0 -5.5047 4.0300 0.0755 C 0 0 0 0 0 0 -4.6955 4.3207 -1.1989 C 0 0 0 0 0 0 -3.3777 3.5278 -1.2156 C 0 0 0 0 0 0 2.5309 0.8634 -0.0145 C 0 0 0 0 0 0 2.5594 -0.3685 -0.0206 O 0 0 0 0 0 0 3.8311 1.6682 -0.0229 C 0 0 0 0 0 0 5.3297 0.6359 -0.0422 S 0 0 0 0 0 0 6.5895 1.8870 -0.0487 C 0 0 0 0 0 0 6.1907 3.1583 -0.0377 N 0 0 0 0 0 0 7.1642 4.0709 -0.0429 C 0 0 0 0 0 0 8.5194 3.7269 -0.0589 C 0 0 0 0 0 0 8.7971 2.3558 -0.0691 C 0 0 0 0 0 0 7.8366 1.4328 -0.0641 N 0 0 0 0 0 0 10.0487 1.8967 -0.0846 N 0 0 0 0 0 0 6.7700 5.3451 -0.0320 N 0 0 0 0 0 0 -2.1233 1.0771 0.0300 H 0 0 0 0 0 0 0.0174 -0.1422 0.0041 H 0 0 0 0 0 0 2.1409 3.6346 0.0026 H 0 0 0 0 0 0 0.0087 4.8301 0.0283 H 0 0 0 0 0 0 -2.3002 4.8705 0.0503 H 0 0 0 0 0 0 -3.5756 2.4496 1.3932 H 0 0 0 0 0 0 -2.7644 3.7653 2.2048 H 0 0 0 0 0 0 -4.4566 5.3750 1.4069 H 0 0 0 0 0 0 -5.2487 4.0524 2.2275 H 0 0 0 0 0 0 -6.4121 4.6351 0.0869 H 0 0 0 0 0 0 -5.8299 2.9885 0.0732 H 0 0 0 0 0 0 -4.4811 5.3884 -1.2613 H 0 0 0 0 0 0 -5.2883 4.0741 -2.0805 H 0 0 0 0 0 0 -2.8040 3.7870 -2.1063 H 0 0 0 0 0 0 -3.6002 2.4631 -1.2932 H 0 0 0 0 0 0 3.8424 2.3136 -0.9007 H 0 0 0 0 0 0 3.8592 2.3050 0.8607 H 0 0 0 0 0 0 9.3017 4.4694 -0.0630 H 0 0 0 0 0 0 10.2053 0.9000 -0.0915 H 0 0 0 0 0 0 10.8555 2.4987 -0.0897 H 0 0 0 0 0 0 7.4217 6.1132 -0.0341 H 0 0 0 0 0 0 5.7871 5.5670 -0.0201 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC03531498 > -132.123 > 0.000153609 > 1 > ZINC03531498-581 $$$$ ZINC03535764 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 3.4436 -0.8974 0.9712 C 0 0 0 0 0 0 2.5507 0.3497 1.0471 C 0 0 0 0 0 0 2.4595 1.1372 -0.2761 C 0 0 2 0 0 0 2.2017 0.4266 -1.0629 H 0 0 0 0 0 0 3.7935 1.7925 -0.6714 C 0 0 0 0 0 0 1.3433 2.1722 -0.2191 C 0 0 0 0 0 0 0.2472 2.0831 -1.1015 C 0 0 0 0 0 0 -0.7871 3.0372 -1.0500 C 0 0 0 0 0 0 -0.7474 4.0927 -0.1146 C 0 0 0 0 0 0 0.3574 4.1853 0.7656 C 0 0 0 0 0 0 1.3909 3.2305 0.7127 C 0 0 0 0 0 0 -1.8278 5.0168 -0.1390 N 0 0 0 0 0 0 -2.1645 5.9927 0.7227 C 0 0 0 0 0 0 -1.5445 6.2542 1.7513 O 0 0 0 0 0 0 -3.4245 6.8055 0.3778 C 0 0 1 0 0 0 -4.1563 6.5033 1.1274 H 0 0 0 0 0 0 -3.1639 8.3163 0.5290 C 0 0 0 0 0 0 -4.1130 6.4265 -1.2804 S 0 0 0 0 0 0 -5.7611 7.0153 -1.0860 C 0 0 0 0 0 0 -6.5252 7.2876 -2.1511 N 0 0 0 0 0 0 -6.2736 7.2067 -3.1197 H 0 0 0 0 0 0 -7.6701 7.6883 -1.5964 C 0 0 0 0 0 0 -7.6601 7.6754 -0.2685 N 0 0 0 0 0 0 -6.3962 7.2256 0.0715 N 0 0 0 0 0 0 -8.7397 8.0712 -2.3748 N 0 0 0 0 0 0 3.1189 -1.5694 0.1764 H 0 0 0 0 0 0 4.4859 -0.6369 0.7886 H 0 0 0 0 0 0 3.4076 -1.4535 1.9083 H 0 0 0 0 0 0 2.8926 0.9995 1.8534 H 0 0 0 0 0 0 1.5477 0.0254 1.3290 H 0 0 0 0 0 0 4.1353 2.4988 0.0853 H 0 0 0 0 0 0 4.5797 1.0516 -0.8123 H 0 0 0 0 0 0 3.6928 2.3378 -1.6103 H 0 0 0 0 0 0 0.1923 1.2814 -1.8233 H 0 0 0 0 0 0 -1.6156 2.9452 -1.7367 H 0 0 0 0 0 0 0.4424 4.9813 1.4892 H 0 0 0 0 0 0 2.2236 3.3184 1.3948 H 0 0 0 0 0 0 -2.4696 4.9323 -0.9131 H 0 0 0 0 0 0 -2.4329 8.6666 -0.2000 H 0 0 0 0 0 0 -4.0777 8.8943 0.3937 H 0 0 0 0 0 0 -2.7808 8.5561 1.5220 H 0 0 0 0 0 0 -9.5893 8.3691 -1.9160 H 0 0 0 0 0 0 -8.7363 8.0793 -3.3818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03535764 > 3_S_6_2_5_4 > 15_R_18_13_17_16 > -41.1124 > 0.000130849 > 1 > 3_S_6_2_5_4 > 15_R_18_13_17_16 > 3_S_6_2_5_4 > 15_R_18_13_17_16 > ZINC03535764-582 $$$$ ZINC03535818 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -7.9957 -8.6325 0.9570 C 0 0 0 0 0 0 -6.6627 -7.9344 0.6506 C 0 0 0 0 0 0 -5.4325 -8.8592 0.7536 C 0 0 1 0 0 0 -5.4821 -9.3636 1.7200 H 0 0 0 0 0 0 -5.4153 -9.9500 -0.3304 C 0 0 0 0 0 0 -4.1404 -8.0529 0.7321 C 0 0 0 0 0 0 -3.2767 -8.0689 1.8467 C 0 0 0 0 0 0 -2.0808 -7.3254 1.8363 C 0 0 0 0 0 0 -1.7311 -6.5475 0.7063 C 0 0 0 0 0 0 -2.5950 -6.5395 -0.4091 C 0 0 0 0 0 0 -3.7903 -7.2833 -0.3971 C 0 0 0 0 0 0 -0.5419 -5.7748 0.6047 N 0 0 0 0 0 0 0.3828 -5.4625 1.5296 C 0 0 0 0 0 0 0.3405 -5.8210 2.7044 O 0 0 0 0 0 0 1.5550 -4.5847 1.0579 C 0 0 1 0 0 0 1.4401 -3.6554 1.6165 H 0 0 0 0 0 0 2.9029 -5.2246 1.4402 C 0 0 0 0 0 0 1.5042 -4.1868 -0.7325 S 0 0 0 0 0 0 2.5794 -2.7887 -0.7918 C 0 0 0 0 0 0 2.8963 -2.0139 0.2536 N 0 0 0 0 0 0 3.7589 -0.9838 -0.0947 N 0 0 0 0 0 0 4.0593 -1.0091 -1.3926 C 0 0 0 0 0 0 3.3138 -2.3019 -2.3149 S 0 0 0 0 0 0 4.8972 -0.0879 -1.9879 N 0 0 0 0 0 0 -8.8169 -7.9154 0.9462 H 0 0 0 0 0 0 -8.2270 -9.4020 0.2208 H 0 0 0 0 0 0 -7.9802 -9.1007 1.9416 H 0 0 0 0 0 0 -6.5431 -7.1165 1.3631 H 0 0 0 0 0 0 -6.7078 -7.4694 -0.3347 H 0 0 0 0 0 0 -4.5347 -10.5845 -0.2250 H 0 0 0 0 0 0 -6.2883 -10.5981 -0.2625 H 0 0 0 0 0 0 -5.3965 -9.5225 -1.3328 H 0 0 0 0 0 0 -3.5231 -8.6533 2.7211 H 0 0 0 0 0 0 -1.4490 -7.3755 2.7096 H 0 0 0 0 0 0 -2.3514 -5.9588 -1.2866 H 0 0 0 0 0 0 -4.4387 -7.2603 -1.2605 H 0 0 0 0 0 0 -0.3490 -5.3708 -0.3002 H 0 0 0 0 0 0 3.0655 -6.1563 0.8980 H 0 0 0 0 0 0 3.7382 -4.5596 1.2235 H 0 0 0 0 0 0 2.9460 -5.4521 2.5065 H 0 0 0 0 0 0 5.2500 -0.2360 -2.9206 H 0 0 0 0 0 0 5.4123 0.5492 -1.3986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03535818 > 3_R_6_2_5_4 > 15_R_18_13_17_16 > -15.3261 > 7.99649e-05 > 1 > 3_R_6_2_5_4 > 15_R_18_13_17_16 > 3_R_6_2_5_4 > 15_R_18_13_17_16 > ZINC03535818-583 $$$$ ZINC03535819 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.7888 9.9745 -1.2941 C 0 0 0 0 0 0 -0.9191 8.4491 -1.4147 C 0 0 0 0 0 0 -0.4264 7.6778 -0.1731 C 0 0 2 0 0 0 -0.9110 8.1184 0.6997 H 0 0 0 0 0 0 1.0922 7.7977 0.0385 C 0 0 0 0 0 0 -0.8516 6.2164 -0.2344 C 0 0 0 0 0 0 -1.7196 5.6896 0.7444 C 0 0 0 0 0 0 -2.1191 4.3401 0.6945 C 0 0 0 0 0 0 -1.6586 3.4955 -0.3437 C 0 0 0 0 0 0 -0.7827 4.0235 -1.3155 C 0 0 0 0 0 0 -0.3844 5.3729 -1.2643 C 0 0 0 0 0 0 -2.0001 2.1207 -0.4589 N 0 0 0 0 0 0 -2.9782 1.4143 0.1343 C 0 0 0 0 0 0 -3.7933 1.8870 0.9237 O 0 0 0 0 0 0 -3.0599 -0.0797 -0.2260 C 0 0 1 0 0 0 -2.7645 -0.5957 0.6879 H 0 0 0 0 0 0 -4.5058 -0.4830 -0.5728 C 0 0 0 0 0 0 -1.9072 -0.5762 -1.5642 S 0 0 0 0 0 0 -1.8460 -2.3225 -1.3173 C 0 0 0 0 0 0 -2.1632 -2.9523 -0.1787 N 0 0 0 0 0 0 -2.0132 -4.3285 -0.2770 N 0 0 0 0 0 0 -1.5802 -4.6930 -1.4833 C 0 0 0 0 0 0 -1.3157 -3.3817 -2.6184 S 0 0 0 0 0 0 -1.3488 -6.0081 -1.8328 N 0 0 0 0 0 0 -1.2232 10.4676 -2.1640 H 0 0 0 0 0 0 -1.3077 10.3474 -0.4106 H 0 0 0 0 0 0 0.2533 10.2869 -1.2305 H 0 0 0 0 0 0 -0.3984 8.1040 -2.3085 H 0 0 0 0 0 0 -1.9733 8.2160 -1.5728 H 0 0 0 0 0 0 1.4031 7.2432 0.9245 H 0 0 0 0 0 0 1.6503 7.4037 -0.8107 H 0 0 0 0 0 0 1.3973 8.8334 0.1843 H 0 0 0 0 0 0 -2.0861 6.3158 1.5446 H 0 0 0 0 0 0 -2.7753 3.9767 1.4706 H 0 0 0 0 0 0 -0.4107 3.3994 -2.1146 H 0 0 0 0 0 0 0.2829 5.7585 -2.0208 H 0 0 0 0 0 0 -1.4645 1.5805 -1.1227 H 0 0 0 0 0 0 -5.1962 -0.2151 0.2284 H 0 0 0 0 0 0 -4.8471 0.0141 -1.4811 H 0 0 0 0 0 0 -4.5972 -1.5581 -0.7238 H 0 0 0 0 0 0 -1.2011 -6.2694 -2.7952 H 0 0 0 0 0 0 -1.6468 -6.7361 -1.2007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03535819 > 3_S_6_2_5_4 > 15_R_18_13_17_16 > -15.3637 > 9.37711e-05 > 1 > 3_S_6_2_5_4 > 15_R_18_13_17_16 > 3_S_6_2_5_4 > 15_R_18_13_17_16 > ZINC03535819-584 $$$$ ZINC03535820 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.5647 0.9696 -0.4133 C 0 0 0 0 0 0 -1.4514 1.6632 0.6311 C 0 0 0 0 0 0 -1.6687 0.8382 1.9162 C 0 0 1 0 0 0 -1.9976 -0.1576 1.6144 H 0 0 0 0 0 0 -0.3798 0.6642 2.7371 C 0 0 0 0 0 0 -2.7780 1.4394 2.7696 C 0 0 0 0 0 0 -2.6467 2.7345 3.3135 C 0 0 0 0 0 0 -3.6767 3.2844 4.1002 C 0 0 0 0 0 0 -4.8569 2.5537 4.3515 C 0 0 0 0 0 0 -4.9836 1.2508 3.8133 C 0 0 0 0 0 0 -3.9524 0.7021 3.0268 C 0 0 0 0 0 0 -5.8415 3.1748 5.1669 N 0 0 0 0 0 0 -7.1326 2.8573 5.3669 C 0 0 0 0 0 0 -7.7048 1.9114 4.8294 O 0 0 0 0 0 0 -7.9194 3.7618 6.3319 C 0 0 2 0 0 0 -8.1081 3.1316 7.2013 H 0 0 0 0 0 0 -9.2722 4.1729 5.7198 C 0 0 0 0 0 0 -6.9802 5.2376 6.8851 S 0 0 0 0 0 0 -7.8894 5.6862 8.3295 C 0 0 0 0 0 0 -8.6880 4.8657 9.0242 N 0 0 0 0 0 0 -9.2672 5.4936 10.1180 N 0 0 0 0 0 0 -8.8816 6.7651 10.2188 C 0 0 0 0 0 0 -7.7700 7.3172 8.9787 S 0 0 0 0 0 0 -9.3160 7.6045 11.2246 N 0 0 0 0 0 0 0.4551 0.8367 -0.0528 H 0 0 0 0 0 0 -0.5115 1.5619 -1.3271 H 0 0 0 0 0 0 -0.9596 -0.0114 -0.6790 H 0 0 0 0 0 0 -1.0387 2.6430 0.8732 H 0 0 0 0 0 0 -2.4228 1.8521 0.1712 H 0 0 0 0 0 0 0.0305 1.6234 3.0523 H 0 0 0 0 0 0 -0.5708 0.0752 3.6347 H 0 0 0 0 0 0 0.3911 0.1440 2.1696 H 0 0 0 0 0 0 -1.7533 3.3126 3.1291 H 0 0 0 0 0 0 -3.5509 4.2780 4.5045 H 0 0 0 0 0 0 -5.8597 0.6466 3.9937 H 0 0 0 0 0 0 -4.0727 -0.2930 2.6243 H 0 0 0 0 0 0 -5.5599 4.0186 5.6444 H 0 0 0 0 0 0 -9.8501 3.3007 5.4107 H 0 0 0 0 0 0 -9.8849 4.7226 6.4334 H 0 0 0 0 0 0 -9.1325 4.8032 4.8412 H 0 0 0 0 0 0 -9.1573 8.5988 11.1733 H 0 0 0 0 0 0 -10.0592 7.2895 11.8302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03535820 > 3_R_6_2_5_4 > 15_S_18_13_17_16 > -15.3637 > 5.1305e-05 > 1 > 3_R_6_2_5_4 > 15_S_18_13_17_16 > 3_R_6_2_5_4 > 15_S_18_13_17_16 > ZINC03535820-585 $$$$ ZINC03535821 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.6105 4.9965 -7.8697 C 0 0 0 0 0 0 -3.3079 4.2136 -6.5837 C 0 0 0 0 0 0 -4.0062 2.8403 -6.5070 C 0 0 2 0 0 0 -3.7895 2.3104 -7.4360 H 0 0 0 0 0 0 -5.5356 2.9556 -6.3931 C 0 0 0 0 0 0 -3.4392 2.0028 -5.3680 C 0 0 0 0 0 0 -2.7827 0.7854 -5.6426 C 0 0 0 0 0 0 -2.2541 0.0053 -4.5961 C 0 0 0 0 0 0 -2.3717 0.4355 -3.2525 C 0 0 0 0 0 0 -3.0351 1.6510 -2.9818 C 0 0 0 0 0 0 -3.5628 2.4298 -4.0291 C 0 0 0 0 0 0 -1.8776 -0.2908 -2.1344 N 0 0 0 0 0 0 -1.0852 -1.3755 -2.0742 C 0 0 0 0 0 0 -0.6222 -1.9543 -3.0545 O 0 0 0 0 0 0 -0.7424 -1.8966 -0.6679 C 0 0 2 0 0 0 0.3370 -1.7659 -0.5855 H 0 0 0 0 0 0 -1.0656 -3.3979 -0.5504 C 0 0 0 0 0 0 -1.5387 -0.9473 0.6852 S 0 0 0 0 0 0 -0.5328 -1.4198 2.0558 C 0 0 0 0 0 0 0.7139 -1.9012 1.9678 N 0 0 0 0 0 0 1.2600 -2.1835 3.2121 N 0 0 0 0 0 0 0.4139 -1.8936 4.1998 C 0 0 0 0 0 0 -1.1381 -1.2469 3.6989 S 0 0 0 0 0 0 0.7212 -2.0826 5.5321 N 0 0 0 0 0 0 -3.3566 4.4147 -8.7562 H 0 0 0 0 0 0 -4.6627 5.2720 -7.9365 H 0 0 0 0 0 0 -3.0305 5.9191 -7.9038 H 0 0 0 0 0 0 -3.5638 4.8197 -5.7141 H 0 0 0 0 0 0 -2.2290 4.0579 -6.5341 H 0 0 0 0 0 0 -5.9942 1.9674 -6.3436 H 0 0 0 0 0 0 -5.8336 3.5033 -5.4991 H 0 0 0 0 0 0 -5.9655 3.4665 -7.2539 H 0 0 0 0 0 0 -2.6790 0.4373 -6.6599 H 0 0 0 0 0 0 -1.7675 -0.9222 -4.8555 H 0 0 0 0 0 0 -3.1436 2.0014 -1.9660 H 0 0 0 0 0 0 -4.0640 3.3585 -3.7998 H 0 0 0 0 0 0 -2.1397 0.0591 -1.2245 H 0 0 0 0 0 0 -2.1390 -3.5771 -0.6157 H 0 0 0 0 0 0 -0.5870 -3.9706 -1.3463 H 0 0 0 0 0 0 -0.7130 -3.8112 0.3940 H 0 0 0 0 0 0 0.1463 -1.6805 6.2560 H 0 0 0 0 0 0 1.6720 -2.3141 5.7789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03535821 > 3_S_6_2_5_4 > 15_S_18_13_17_16 > -15.3317 > 7.55612e-05 > 1 > 3_S_6_2_5_4 > 15_S_18_13_17_16 > 3_S_6_2_5_4 > 15_S_18_13_17_16 > ZINC03535821-586 $$$$ ZINC03542986 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.2950 4.2623 2.1920 C 0 0 0 0 0 0 -1.3448 3.2425 2.4994 C 0 0 0 0 0 0 -2.0614 3.0494 3.6427 C 0 0 0 0 0 0 -2.9384 1.9448 3.4495 C 0 0 0 0 0 0 -2.7181 1.4682 2.1758 C 0 0 0 0 0 0 -1.7545 2.2857 1.5798 N 0 0 0 0 0 0 -1.2418 2.1732 0.2142 C 0 0 0 0 0 0 0.1303 1.5135 0.1475 C 0 0 0 0 0 0 0.4455 0.3974 0.9705 C 0 0 0 0 0 0 1.7175 -0.2158 0.9067 C 0 0 0 0 0 0 2.6533 0.3119 0.0043 C 0 0 0 0 0 0 2.3537 1.3923 -0.7984 C 0 0 0 0 0 0 1.0987 2.0192 -0.7544 C 0 0 0 0 0 0 3.4270 1.6972 -1.5705 O 0 0 0 0 0 0 4.4231 0.7681 -1.2261 C 0 0 0 0 0 0 3.9245 -0.0963 -0.2377 O 0 0 0 0 0 0 -3.3273 0.3080 1.4362 C 0 0 0 0 0 0 -3.9277 1.3804 4.4089 C 0 0 0 0 0 0 -4.7158 0.4790 4.1176 O 0 0 0 0 0 0 -3.9216 2.0047 5.8052 C 0 0 0 0 0 0 -5.1010 1.2257 6.9576 S 0 0 0 0 0 0 -4.7793 2.2282 8.3602 C 0 0 0 0 0 0 -5.4312 2.0370 9.5128 N 0 0 0 0 0 0 -6.1345 1.3462 9.7040 H 0 0 0 0 0 0 -4.9109 2.9775 10.3026 C 0 0 0 0 0 0 -3.9874 3.7290 9.7126 N 0 0 0 0 0 0 -3.8983 3.2332 8.4230 N 0 0 0 0 0 0 -5.3274 3.1175 11.6078 N 0 0 0 0 0 0 -0.6148 4.9261 1.3890 H 0 0 0 0 0 0 -0.0849 4.8780 3.0667 H 0 0 0 0 0 0 0.6391 3.7855 1.8939 H 0 0 0 0 0 0 -1.9654 3.6528 4.5344 H 0 0 0 0 0 0 -1.1926 3.1745 -0.2141 H 0 0 0 0 0 0 -1.9436 1.6256 -0.4125 H 0 0 0 0 0 0 -0.2876 0.0124 1.6650 H 0 0 0 0 0 0 1.9650 -1.0604 1.5323 H 0 0 0 0 0 0 0.8899 2.8635 -1.3943 H 0 0 0 0 0 0 4.7061 0.1912 -2.1073 H 0 0 0 0 0 0 5.2981 1.2947 -0.8432 H 0 0 0 0 0 0 -3.6218 -0.4918 2.1141 H 0 0 0 0 0 0 -4.2140 0.6224 0.8859 H 0 0 0 0 0 0 -2.6292 -0.1460 0.7344 H 0 0 0 0 0 0 -2.9157 1.9293 6.2178 H 0 0 0 0 0 0 -4.1592 3.0643 5.7129 H 0 0 0 0 0 0 -6.0285 2.5404 12.0434 H 0 0 0 0 0 0 -4.9095 3.8413 12.1754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03542986 > -5.28416 > 0.000111846 > 1 > ZINC03542986-587 $$$$ ZINC03543224 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 7.8609 1.3155 -0.4667 C 0 0 0 0 0 0 6.8213 2.3970 -0.6456 C 0 0 0 0 0 0 7.0212 3.8089 -0.4591 C 0 0 0 0 0 0 5.8329 4.4356 -0.7467 C 0 0 0 0 0 0 4.9278 3.4525 -1.0702 N 0 0 0 0 0 0 3.9666 3.6029 -1.3406 H 0 0 0 0 0 0 5.5089 2.2076 -1.0031 C 0 0 0 0 0 0 4.7133 1.0114 -1.3013 C 0 0 0 0 0 0 5.1959 -0.1162 -1.3920 O 0 0 0 0 0 0 3.4024 1.2834 -1.4233 O 0 0 0 0 0 0 2.4921 0.2300 -1.7197 C 0 0 0 0 0 0 1.0616 0.7336 -1.5274 C 0 0 0 0 0 0 0.1699 0.3068 -2.2560 O 0 0 0 0 0 0 0.8808 1.6179 -0.5285 N 0 0 0 0 0 0 -0.2985 2.2766 -0.0851 C 0 0 0 0 0 0 -1.5266 2.2679 -0.7922 C 0 0 0 0 0 0 -2.6443 2.9585 -0.2841 C 0 0 0 0 0 0 -2.5480 3.6660 0.9272 C 0 0 0 0 0 0 -1.3311 3.6858 1.6319 C 0 0 0 0 0 0 -0.2116 2.9964 1.1268 C 0 0 0 0 0 0 -4.1509 4.6559 1.6519 Br 0 0 0 0 0 0 5.4391 5.8768 -0.7513 C 0 0 0 0 0 0 8.3188 4.4753 -0.0425 C 0 0 1 0 0 0 8.8747 3.7726 0.5790 H 0 0 0 0 0 0 9.1613 4.8525 -1.2643 C 0 0 0 0 0 0 8.1150 5.6396 0.7316 O 0 0 0 0 0 0 8.8711 1.7171 -0.5320 H 0 0 0 0 0 0 7.7405 0.8353 0.5044 H 0 0 0 0 0 0 7.7623 0.5538 -1.2402 H 0 0 0 0 0 0 2.6440 -0.6277 -1.0614 H 0 0 0 0 0 0 2.6314 -0.1085 -2.7479 H 0 0 0 0 0 0 1.7243 1.8258 -0.0162 H 0 0 0 0 0 0 -1.6422 1.7453 -1.7295 H 0 0 0 0 0 0 -3.5786 2.9474 -0.8256 H 0 0 0 0 0 0 -1.2607 4.2318 2.5611 H 0 0 0 0 0 0 0.7125 3.0251 1.6857 H 0 0 0 0 0 0 6.2025 6.4816 -1.2410 H 0 0 0 0 0 0 4.4973 6.0384 -1.2751 H 0 0 0 0 0 0 5.3304 6.2462 0.2687 H 0 0 0 0 0 0 9.3767 3.9723 -1.8709 H 0 0 0 0 0 0 8.6342 5.5658 -1.8987 H 0 0 0 0 0 0 10.1140 5.2961 -0.9761 H 0 0 0 0 0 0 8.9512 5.9345 1.0551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03543224 > 23_R_26_3_25_24 > -12.1712 > 0.0001512 > 1 > 23_R_26_3_25_24 > 23_R_26_3_25_24 > ZINC03543224-588 $$$$ ZINC03543225 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 3.2019 3.5958 1.7270 C 0 0 0 0 0 0 2.2137 4.3208 0.8438 C 0 0 0 0 0 0 0.9864 3.7838 0.3205 C 0 0 0 0 0 0 0.4038 4.7608 -0.4501 C 0 0 0 0 0 0 1.2204 5.8649 -0.3845 N 0 0 0 0 0 0 1.0634 6.7424 -0.8588 H 0 0 0 0 0 0 2.3186 5.6183 0.4062 C 0 0 0 0 0 0 3.3176 6.6713 0.6206 C 0 0 0 0 0 0 4.3851 6.4823 1.2014 O 0 0 0 0 0 0 2.9164 7.8641 0.1478 O 0 0 0 0 0 0 3.7756 8.9924 0.2710 C 0 0 0 0 0 0 2.9934 10.2593 -0.0756 C 0 0 0 0 0 0 3.5706 11.1902 -0.6311 O 0 0 0 0 0 0 1.6966 10.2649 0.2857 N 0 0 0 0 0 0 0.6990 11.2636 0.1165 C 0 0 0 0 0 0 -0.5254 11.0653 0.7917 C 0 0 0 0 0 0 -1.5704 12.0016 0.6691 C 0 0 0 0 0 0 -1.4029 13.1436 -0.1344 C 0 0 0 0 0 0 -0.1907 13.3477 -0.8173 C 0 0 0 0 0 0 0.8565 12.4133 -0.6969 C 0 0 0 0 0 0 -2.9022 14.4835 -0.3102 Br 0 0 0 0 0 0 -0.8550 4.7804 -1.2545 C 0 0 0 0 0 0 0.4538 2.3843 0.5634 C 0 0 2 0 0 0 0.8038 2.0552 1.5423 H 0 0 0 0 0 0 0.9515 1.4116 -0.5095 C 0 0 0 0 0 0 -0.9578 2.3302 0.5899 O 0 0 0 0 0 0 4.2254 3.8413 1.4434 H 0 0 0 0 0 0 3.0566 3.8830 2.7684 H 0 0 0 0 0 0 3.0922 2.5152 1.6470 H 0 0 0 0 0 0 4.1588 9.0947 1.2882 H 0 0 0 0 0 0 4.6303 8.8885 -0.3998 H 0 0 0 0 0 0 1.4068 9.4245 0.7621 H 0 0 0 0 0 0 -0.6766 10.1959 1.4150 H 0 0 0 0 0 0 -2.5036 11.8475 1.1905 H 0 0 0 0 0 0 -0.0654 14.2234 -1.4368 H 0 0 0 0 0 0 1.7662 12.6044 -1.2454 H 0 0 0 0 0 0 -1.7249 4.8463 -0.6006 H 0 0 0 0 0 0 -0.8822 5.6232 -1.9448 H 0 0 0 0 0 0 -0.9511 3.8654 -1.8393 H 0 0 0 0 0 0 0.6075 0.3945 -0.3229 H 0 0 0 0 0 0 0.6050 1.7096 -1.4996 H 0 0 0 0 0 0 2.0413 1.3921 -0.5367 H 0 0 0 0 0 0 -1.2195 1.4649 0.8610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03543225 > 23_S_26_3_25_24 > -12.1716 > 0.000116637 > 1 > 23_S_26_3_25_24 > 23_S_26_3_25_24 > ZINC03543225-589 $$$$ ZINC03543253 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.9071 3.9096 1.3872 C 0 0 0 0 0 0 -0.1449 2.7008 0.8488 C 0 0 0 0 0 0 0.4668 2.7480 -0.4329 C 0 0 0 0 0 0 1.1755 1.6186 -0.9089 C 0 0 0 0 0 0 1.2663 0.4518 -0.1301 C 0 0 0 0 0 0 0.6625 0.4059 1.1377 C 0 0 0 0 0 0 -0.0356 1.5228 1.6317 C 0 0 0 0 0 0 -0.7345 1.4155 3.2093 Cl 0 0 0 0 0 0 0.3832 3.9580 -1.1765 N 0 0 0 0 0 0 0.4901 4.1705 -2.5006 C 0 0 0 0 0 0 0.7443 3.3038 -3.3331 O 0 0 0 0 0 0 0.2613 5.6120 -2.9514 C 0 0 0 0 0 0 -0.8155 6.1530 -2.1938 O 0 0 0 0 0 0 -0.9902 7.4823 -2.1264 C 0 0 0 0 0 0 -0.2589 8.3066 -2.6713 O 0 0 0 0 0 0 -2.1301 7.8467 -1.2776 C 0 0 0 0 0 0 -2.5608 9.0371 -0.7457 C 0 0 0 0 0 0 -3.7590 8.7651 0.0052 C 0 0 0 0 0 0 -4.0098 7.4191 -0.0879 C 0 0 0 0 0 0 -3.0196 6.8784 -0.8735 N 0 0 0 0 0 0 -2.9451 5.9104 -1.1545 H 0 0 0 0 0 0 -5.0979 6.5677 0.4805 C 0 0 0 0 0 0 -4.6135 9.7574 0.7666 C 0 0 1 0 0 0 -5.5971 9.3119 0.9216 H 0 0 0 0 0 0 -4.0095 10.1062 2.1295 C 0 0 0 0 0 0 -4.8102 10.9447 0.0381 O 0 0 0 0 0 0 -1.8870 10.3787 -0.9228 C 0 0 0 0 0 0 -1.4346 4.4437 0.5976 H 0 0 0 0 0 0 -1.6672 3.6261 2.1139 H 0 0 0 0 0 0 -0.2180 4.6002 1.8737 H 0 0 0 0 0 0 1.6699 1.6268 -1.8693 H 0 0 0 0 0 0 1.8078 -0.4050 -0.5038 H 0 0 0 0 0 0 0.7395 -0.4879 1.7396 H 0 0 0 0 0 0 0.1105 4.7755 -0.6538 H 0 0 0 0 0 0 1.1891 6.1674 -2.7993 H 0 0 0 0 0 0 0.0228 5.6416 -4.0157 H 0 0 0 0 0 0 -6.0448 6.7651 -0.0228 H 0 0 0 0 0 0 -4.8756 5.5057 0.3735 H 0 0 0 0 0 0 -5.2335 6.7723 1.5429 H 0 0 0 0 0 0 -3.0281 10.5679 2.0251 H 0 0 0 0 0 0 -4.6483 10.8008 2.6751 H 0 0 0 0 0 0 -3.8909 9.2120 2.7413 H 0 0 0 0 0 0 -4.9921 10.6923 -0.8549 H 0 0 0 0 0 0 -2.1565 10.8104 -1.8865 H 0 0 0 0 0 0 -2.1765 11.0799 -0.1414 H 0 0 0 0 0 0 -0.8026 10.2759 -0.8851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 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 27 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03543253 > 23_R_26_18_25_24 > -10.7862 > 8.89565e-05 > 1 > 23_R_26_18_25_24 > 23_R_26_18_25_24 > ZINC03543253-590 $$$$ ZINC03543254 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 1.2323 1.2158 2.6607 C 0 0 0 0 0 0 0.1469 0.4867 1.8740 C 0 0 0 0 0 0 -0.7160 1.2012 0.9996 C 0 0 0 0 0 0 -1.7118 0.4981 0.2789 C 0 0 0 0 0 0 -1.8612 -0.8911 0.4331 C 0 0 0 0 0 0 -1.0065 -1.5964 1.2966 C 0 0 0 0 0 0 -0.0028 -0.9173 2.0106 C 0 0 0 0 0 0 1.0383 -1.8426 3.0348 Cl 0 0 0 0 0 0 -0.5117 2.6003 0.8277 N 0 0 0 0 0 0 -1.3977 3.5484 0.4738 C 0 0 0 0 0 0 -2.5885 3.3329 0.2450 O 0 0 0 0 0 0 -0.8393 4.9711 0.3856 C 0 0 0 0 0 0 -1.8996 5.8855 0.1573 O 0 0 0 0 0 0 -1.6400 7.1962 0.0686 C 0 0 0 0 0 0 -0.5165 7.6863 0.1828 O 0 0 0 0 0 0 -2.8500 7.9893 -0.1763 C 0 0 0 0 0 0 -3.0789 9.3332 -0.3407 C 0 0 0 0 0 0 -4.4947 9.5068 -0.5407 C 0 0 0 0 0 0 -5.0734 8.2625 -0.5083 C 0 0 0 0 0 0 -4.0650 7.3553 -0.2836 N 0 0 0 0 0 0 -4.1620 6.3497 -0.2051 H 0 0 0 0 0 0 -6.4905 7.8173 -0.6651 C 0 0 0 0 0 0 -5.2428 10.8065 -0.7505 C 0 0 2 0 0 0 -6.3001 10.6263 -0.5522 H 0 0 0 0 0 0 -5.0929 11.3318 -2.1808 C 0 0 0 0 0 0 -4.8195 11.8014 0.1499 O 0 0 0 0 0 0 -2.0251 10.4162 -0.3121 C 0 0 0 0 0 0 2.1479 1.2734 2.0721 H 0 0 0 0 0 0 0.9287 2.2248 2.9372 H 0 0 0 0 0 0 1.4648 0.7091 3.5968 H 0 0 0 0 0 0 -2.3700 1.0061 -0.4110 H 0 0 0 0 0 0 -2.6268 -1.4160 -0.1195 H 0 0 0 0 0 0 -1.1149 -2.6654 1.4086 H 0 0 0 0 0 0 0.4079 2.9343 1.0661 H 0 0 0 0 0 0 -0.3232 5.2142 1.3164 H 0 0 0 0 0 0 -0.1139 5.0211 -0.4285 H 0 0 0 0 0 0 -7.0879 8.1211 0.1948 H 0 0 0 0 0 0 -6.9367 8.2566 -1.5577 H 0 0 0 0 0 0 -6.5626 6.7332 -0.7578 H 0 0 0 0 0 0 -5.4605 10.6014 -2.9016 H 0 0 0 0 0 0 -5.6583 12.2530 -2.3217 H 0 0 0 0 0 0 -4.0512 11.5393 -2.4238 H 0 0 0 0 0 0 -4.7175 11.3806 0.9905 H 0 0 0 0 0 0 -1.1477 10.1121 -0.8829 H 0 0 0 0 0 0 -2.3895 11.3475 -0.7428 H 0 0 0 0 0 0 -1.7152 10.6123 0.7140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 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 27 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03543254 > 23_S_26_18_25_24 > -8.82401 > 0.000131848 > 1 > 23_S_26_18_25_24 > 23_S_26_18_25_24 > ZINC03543254-591 $$$$ ZINC03543270 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.3059 12.3839 1.4115 C 0 0 0 0 0 0 -0.9701 12.5097 0.7076 C 0 0 0 0 0 0 -0.6310 13.7053 0.0442 C 0 0 0 0 0 0 0.6130 13.8207 -0.6029 C 0 0 0 0 0 0 1.5215 12.7451 -0.5921 C 0 0 0 0 0 0 1.1888 11.5367 0.0670 C 0 0 0 0 0 0 -0.0590 11.4337 0.7199 C 0 0 0 0 0 0 2.0468 10.4057 0.1379 N 0 0 0 0 0 0 3.1820 10.1293 -0.5300 C 0 0 0 0 0 0 3.7095 10.8664 -1.3593 O 0 0 0 0 0 0 3.8321 8.7866 -0.1990 C 0 0 0 0 0 0 2.8117 7.8129 -0.0092 O 0 0 0 0 0 0 3.1270 6.6130 0.5070 C 0 0 0 0 0 0 4.2566 6.2934 0.8739 O 0 0 0 0 0 0 1.9604 5.7309 0.6260 C 0 0 0 0 0 0 1.7645 4.5073 1.2180 C 0 0 0 0 0 0 0.3854 4.1474 1.0253 C 0 0 0 0 0 0 -0.2034 5.1476 0.2900 C 0 0 0 0 0 0 0.7621 6.0992 0.0603 N 0 0 0 0 0 0 0.6359 6.9528 -0.4647 H 0 0 0 0 0 0 -1.5930 5.3195 -0.2308 C 0 0 0 0 0 0 -0.2807 2.8805 1.5277 C 0 0 2 0 0 0 0.2261 2.5732 2.4430 H 0 0 0 0 0 0 -0.1839 1.7587 0.4899 C 0 0 0 0 0 0 -1.6431 3.0668 1.8526 O 0 0 0 0 0 0 2.8069 3.6949 1.9498 C 0 0 0 0 0 0 -2.2103 12.6821 2.4558 H 0 0 0 0 0 0 -3.0566 13.0194 0.9406 H 0 0 0 0 0 0 -2.6690 11.3563 1.3787 H 0 0 0 0 0 0 -1.3193 14.5385 0.0305 H 0 0 0 0 0 0 0.8753 14.7384 -1.1088 H 0 0 0 0 0 0 2.4683 12.8786 -1.0927 H 0 0 0 0 0 0 -0.3284 10.5233 1.2356 H 0 0 0 0 0 0 1.7442 9.6628 0.7483 H 0 0 0 0 0 0 4.4389 8.9113 0.7000 H 0 0 0 0 0 0 4.4950 8.4833 -1.0113 H 0 0 0 0 0 0 -2.2748 5.5797 0.5792 H 0 0 0 0 0 0 -1.6485 6.1012 -0.9881 H 0 0 0 0 0 0 -1.9522 4.3929 -0.6790 H 0 0 0 0 0 0 0.8574 1.5540 0.2393 H 0 0 0 0 0 0 -0.6241 0.8314 0.8557 H 0 0 0 0 0 0 -0.6943 2.0343 -0.4335 H 0 0 0 0 0 0 -1.9620 2.2815 2.2677 H 0 0 0 0 0 0 3.7652 3.7411 1.4322 H 0 0 0 0 0 0 2.9440 4.0816 2.9596 H 0 0 0 0 0 0 2.5226 2.6457 2.0159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03543270 > 22_S_25_17_24_23 > -8.68673 > 6.96118e-05 > 1 > 22_S_25_17_24_23 > 22_S_25_17_24_23 > ZINC03543270-592 $$$$ ZINC03543281 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.4450 -0.5214 1.3218 C 0 0 0 0 0 0 2.9368 0.7574 0.6855 C 0 0 0 0 0 0 2.2021 1.5908 -0.2279 C 0 0 0 0 0 0 3.0049 2.6586 -0.5482 C 0 0 0 0 0 0 4.1936 2.4831 0.1194 N 0 0 0 0 0 0 4.9821 3.1121 0.0762 H 0 0 0 0 0 0 4.1731 1.3279 0.8670 C 0 0 0 0 0 0 5.3492 0.9356 1.6537 C 0 0 0 0 0 0 5.3772 -0.0601 2.3754 O 0 0 0 0 0 0 6.3882 1.7705 1.4835 O 0 0 0 0 0 0 7.6083 1.5220 2.1786 C 0 0 0 0 0 0 8.6530 2.5610 1.7644 C 0 0 0 0 0 0 9.6249 2.7690 2.4862 O 0 0 0 0 0 0 8.4255 3.1846 0.5977 N 0 0 0 0 0 0 9.1217 4.2526 -0.0246 C 0 0 0 0 0 0 10.4717 4.5763 0.2523 C 0 0 0 0 0 0 11.0964 5.6431 -0.4230 C 0 0 0 0 0 0 10.3835 6.3889 -1.3810 C 0 0 0 0 0 0 9.0433 6.0652 -1.6663 C 0 0 0 0 0 0 8.4144 5.0000 -0.9935 C 0 0 0 0 0 0 6.7649 4.6203 -1.3566 Cl 0 0 0 0 0 0 2.7883 3.8461 -1.4283 C 0 0 0 0 0 0 0.7914 1.3359 -0.7242 C 0 0 1 0 0 0 0.6332 0.2573 -0.7500 H 0 0 0 0 0 0 -0.2429 1.9817 0.2022 C 0 0 0 0 0 0 0.5719 1.8168 -2.0345 O 0 0 0 0 0 0 2.8528 -1.3838 0.7944 H 0 0 0 0 0 0 2.7586 -0.5780 2.3643 H 0 0 0 0 0 0 1.3581 -0.5862 1.3038 H 0 0 0 0 0 0 7.4506 1.5788 3.2572 H 0 0 0 0 0 0 7.9927 0.5269 1.9472 H 0 0 0 0 0 0 7.5549 2.9242 0.1579 H 0 0 0 0 0 0 11.0480 4.0160 0.9736 H 0 0 0 0 0 0 12.1266 5.8865 -0.2047 H 0 0 0 0 0 0 10.8648 7.2068 -1.8979 H 0 0 0 0 0 0 8.4949 6.6344 -2.4025 H 0 0 0 0 0 0 1.8044 4.2808 -1.2519 H 0 0 0 0 0 0 3.5340 4.6215 -1.2533 H 0 0 0 0 0 0 2.8385 3.5568 -2.4782 H 0 0 0 0 0 0 -1.2619 1.7718 -0.1221 H 0 0 0 0 0 0 -0.1361 1.6070 1.2205 H 0 0 0 0 0 0 -0.1150 3.0641 0.2369 H 0 0 0 0 0 0 -0.2732 1.5153 -2.3269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03543281 > 23_R_26_3_25_24 > -14.5159 > 0.000121966 > 1 > 23_R_26_3_25_24 > 23_R_26_3_25_24 > ZINC03543281-593 $$$$ ZINC03543282 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.9128 3.6067 -1.6355 C 0 0 0 0 0 0 2.7535 2.1494 -2.0000 C 0 0 0 0 0 0 2.0406 1.1584 -1.2405 C 0 0 0 0 0 0 2.1560 -0.0381 -1.9068 C 0 0 0 0 0 0 2.8887 0.2072 -3.0443 N 0 0 0 0 0 0 3.1430 -0.4696 -3.7539 H 0 0 0 0 0 0 3.2566 1.5299 -3.1178 C 0 0 0 0 0 0 4.0425 1.9978 -4.2655 C 0 0 0 0 0 0 4.3721 3.1725 -4.4297 O 0 0 0 0 0 0 4.3600 1.0041 -5.1055 O 0 0 0 0 0 0 5.1031 1.2850 -6.2810 C 0 0 0 0 0 0 5.3389 -0.0142 -7.0554 C 0 0 0 0 0 0 4.6278 -0.9958 -6.8422 O 0 0 0 0 0 0 6.3486 0.0159 -7.9411 N 0 0 0 0 0 0 6.8447 -0.9979 -8.8087 C 0 0 0 0 0 0 6.1988 -2.2387 -9.0371 C 0 0 0 0 0 0 6.7600 -3.1814 -9.9206 C 0 0 0 0 0 0 7.9657 -2.8966 -10.5879 C 0 0 0 0 0 0 8.6093 -1.6639 -10.3728 C 0 0 0 0 0 0 8.0520 -0.7187 -9.4904 C 0 0 0 0 0 0 8.8628 0.7904 -9.2511 Cl 0 0 0 0 0 0 1.6532 -1.4122 -1.6028 C 0 0 0 0 0 0 1.3029 1.3967 0.0606 C 0 0 2 0 0 0 1.0355 2.4522 0.1177 H 0 0 0 0 0 0 2.1596 1.0280 1.2742 C 0 0 0 0 0 0 0.1016 0.6644 0.1208 O 0 0 0 0 0 0 2.8646 3.7508 -0.5567 H 0 0 0 0 0 0 3.8760 3.9902 -1.9716 H 0 0 0 0 0 0 2.1261 4.1997 -2.1017 H 0 0 0 0 0 0 4.5586 1.9840 -6.9183 H 0 0 0 0 0 0 6.0620 1.7385 -6.0217 H 0 0 0 0 0 0 6.8732 0.8778 -7.9773 H 0 0 0 0 0 0 5.2691 -2.4956 -8.5531 H 0 0 0 0 0 0 6.2603 -4.1254 -10.0859 H 0 0 0 0 0 0 8.3945 -3.6213 -11.2654 H 0 0 0 0 0 0 9.5332 -1.4404 -10.8858 H 0 0 0 0 0 0 0.6328 -1.5390 -1.9644 H 0 0 0 0 0 0 2.2758 -2.1772 -2.0668 H 0 0 0 0 0 0 1.6500 -1.5963 -0.5282 H 0 0 0 0 0 0 2.4309 -0.0275 1.2612 H 0 0 0 0 0 0 3.0828 1.6073 1.2872 H 0 0 0 0 0 0 1.6282 1.2258 2.2052 H 0 0 0 0 0 0 -0.3410 0.8034 -0.7031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03543282 > 23_S_26_3_25_24 > -14.2836 > 9.29292e-05 > 1 > 23_S_26_3_25_24 > 23_S_26_3_25_24 > ZINC03543282-594 $$$$ ZINC03543287 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -1.3293 -0.7984 0.3962 C 0 0 0 0 0 0 -0.3282 0.3093 0.1592 C 0 0 0 0 0 0 1.0907 0.2563 0.3983 C 0 0 0 0 0 0 1.6138 1.4787 0.0586 C 0 0 0 0 0 0 0.5689 2.2554 -0.3837 N 0 0 0 0 0 0 0.6361 3.2027 -0.7296 H 0 0 0 0 0 0 -0.6165 1.5602 -0.3287 C 0 0 0 0 0 0 -1.8620 2.2017 -0.7651 C 0 0 0 0 0 0 -2.9234 1.5958 -0.8996 O 0 0 0 0 0 0 -1.7162 3.5231 -0.9629 O 0 0 0 0 0 0 -2.8253 4.2921 -1.4134 C 0 0 0 0 0 0 -2.4932 5.7739 -1.2508 C 0 0 0 0 0 0 -2.7666 6.5592 -2.1543 O 0 0 0 0 0 0 -1.8996 6.1137 -0.0919 N 0 0 0 0 0 0 -1.4607 7.3854 0.3712 C 0 0 0 0 0 0 -0.6149 7.3987 1.5022 C 0 0 0 0 0 0 -0.1444 8.6164 2.0311 C 0 0 0 0 0 0 -0.5213 9.8349 1.4362 C 0 0 0 0 0 0 -1.3713 9.8349 0.3155 C 0 0 0 0 0 0 -1.8424 8.6184 -0.2149 C 0 0 0 0 0 0 -1.9198 11.5855 -0.5276 Br 0 0 0 0 0 0 3.0104 2.0080 0.0956 C 0 0 0 0 0 0 1.8930 -0.9167 0.9225 C 0 0 1 0 0 0 2.9409 -0.7546 0.6665 H 0 0 0 0 0 0 1.7730 -1.0600 2.4420 C 0 0 0 0 0 0 1.5050 -2.1266 0.3186 O 0 0 0 0 0 0 -1.5632 -1.3008 -0.5422 H 0 0 0 0 0 0 -0.9492 -1.5412 1.0960 H 0 0 0 0 0 0 -2.2552 -0.4009 0.8117 H 0 0 0 0 0 0 -3.0373 4.0679 -2.4603 H 0 0 0 0 0 0 -3.7269 4.0776 -0.8360 H 0 0 0 0 0 0 -1.6993 5.3287 0.5088 H 0 0 0 0 0 0 -0.3143 6.4746 1.9752 H 0 0 0 0 0 0 0.5051 8.6172 2.8945 H 0 0 0 0 0 0 -0.1646 10.7723 1.8378 H 0 0 0 0 0 0 -2.5010 8.6661 -1.0684 H 0 0 0 0 0 0 3.6227 1.5338 -0.6719 H 0 0 0 0 0 0 3.0374 3.0850 -0.0714 H 0 0 0 0 0 0 3.4726 1.8106 1.0632 H 0 0 0 0 0 0 0.7418 -1.2375 2.7462 H 0 0 0 0 0 0 2.3757 -1.8921 2.8061 H 0 0 0 0 0 0 2.1151 -0.1556 2.9450 H 0 0 0 0 0 0 1.3940 -1.9499 -0.6038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03543287 > 23_R_26_3_25_24 > -8.29347 > 0.000107411 > 1 > 23_R_26_3_25_24 > 23_R_26_3_25_24 > ZINC03543287-595 $$$$ ZINC03543288 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.9358 3.5693 -1.9300 C 0 0 0 0 0 0 2.8740 2.1346 -2.3996 C 0 0 0 0 0 0 2.6044 0.9862 -1.5784 C 0 0 0 0 0 0 2.6551 -0.1235 -2.3872 C 0 0 0 0 0 0 2.9239 0.3211 -3.6603 N 0 0 0 0 0 0 2.9951 -0.2570 -4.4860 H 0 0 0 0 0 0 3.0610 1.6896 -3.6853 C 0 0 0 0 0 0 3.3453 2.3725 -4.9527 C 0 0 0 0 0 0 3.3175 3.5950 -5.0822 O 0 0 0 0 0 0 3.6722 1.5158 -5.9353 O 0 0 0 0 0 0 3.9575 2.0167 -7.2364 C 0 0 0 0 0 0 4.5726 0.8964 -8.0733 C 0 0 0 0 0 0 4.2360 0.7624 -9.2466 O 0 0 0 0 0 0 5.4628 0.1132 -7.4367 N 0 0 0 0 0 0 6.2024 -1.0039 -7.9155 C 0 0 0 0 0 0 6.8315 -1.8187 -6.9486 C 0 0 0 0 0 0 7.5921 -2.9377 -7.3399 C 0 0 0 0 0 0 7.7365 -3.2487 -8.7049 C 0 0 0 0 0 0 7.1233 -2.4384 -9.6775 C 0 0 0 0 0 0 6.3619 -1.3196 -9.2881 C 0 0 0 0 0 0 7.3436 -2.8800 -11.6353 Br 0 0 0 0 0 0 2.4731 -1.5803 -2.1053 C 0 0 0 0 0 0 2.3194 1.0041 -0.0907 C 0 0 2 0 0 0 1.9405 1.9907 0.1777 H 0 0 0 0 0 0 3.5770 0.7082 0.7303 C 0 0 0 0 0 0 1.3255 0.0711 0.2626 O 0 0 0 0 0 0 3.2414 3.6298 -0.8860 H 0 0 0 0 0 0 3.6569 4.1417 -2.5135 H 0 0 0 0 0 0 1.9593 4.0421 -2.0346 H 0 0 0 0 0 0 3.0423 2.3771 -7.7096 H 0 0 0 0 0 0 4.6657 2.8470 -7.2012 H 0 0 0 0 0 0 5.5729 0.3338 -6.4588 H 0 0 0 0 0 0 6.7345 -1.5973 -5.8952 H 0 0 0 0 0 0 8.0666 -3.5582 -6.5933 H 0 0 0 0 0 0 8.3194 -4.1051 -9.0113 H 0 0 0 0 0 0 5.9185 -0.7194 -10.0677 H 0 0 0 0 0 0 1.4162 -1.8466 -2.1172 H 0 0 0 0 0 0 2.9882 -2.1989 -2.8402 H 0 0 0 0 0 0 2.8677 -1.8378 -1.1221 H 0 0 0 0 0 0 3.9744 -0.2810 0.5036 H 0 0 0 0 0 0 4.3592 1.4370 0.5178 H 0 0 0 0 0 0 3.3665 0.7473 1.7991 H 0 0 0 0 0 0 0.5950 0.2163 -0.3198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03543288 > 23_S_26_3_25_24 > -9.08817 > 7.64822e-05 > 1 > 23_S_26_3_25_24 > 23_S_26_3_25_24 > ZINC03543288-596 $$$$ ZINC03543289 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 9.3465 6.5838 3.6527 C 0 0 0 0 0 0 8.6749 7.6056 2.7502 C 0 0 0 0 0 0 9.2200 8.9045 2.6659 C 0 0 0 0 0 0 8.6240 9.8759 1.8417 C 0 0 0 0 0 0 7.4800 9.5510 1.0919 C 0 0 0 0 0 0 6.9299 8.2580 1.1689 C 0 0 0 0 0 0 7.5141 7.2756 2.0056 C 0 0 0 0 0 0 7.0132 5.9471 2.1008 N 0 0 0 0 0 0 5.7839 5.4743 1.8288 C 0 0 0 0 0 0 4.8398 6.1654 1.4442 O 0 0 0 0 0 0 5.5982 3.9708 2.0496 C 0 0 0 0 0 0 4.2452 3.6170 1.8105 O 0 0 0 0 0 0 3.8522 2.3465 1.9653 C 0 0 0 0 0 0 4.5970 1.4312 2.3162 O 0 0 0 0 0 0 2.4259 2.1647 1.6724 C 0 0 0 0 0 0 1.5929 1.0731 1.6826 C 0 0 0 0 0 0 0.2791 1.5315 1.3103 C 0 0 0 0 0 0 0.3634 2.8804 1.0706 C 0 0 0 0 0 0 1.6685 3.2488 1.2975 N 0 0 0 0 0 0 2.0592 4.1796 1.2088 H 0 0 0 0 0 0 -0.6585 3.8841 0.6469 C 0 0 0 0 0 0 -0.9857 0.7071 1.1951 C 0 0 1 0 0 0 -1.8379 1.3877 1.2104 H 0 0 0 0 0 0 -1.0270 -0.1042 -0.1027 C 0 0 0 0 0 0 -1.1381 -0.1669 2.2871 O 0 0 0 0 0 0 1.9990 -0.3416 2.0258 C 0 0 0 0 0 0 9.7308 5.7491 3.0663 H 0 0 0 0 0 0 10.1847 7.0233 4.1944 H 0 0 0 0 0 0 8.6405 6.2024 4.3910 H 0 0 0 0 0 0 10.1009 9.1662 3.2342 H 0 0 0 0 0 0 9.0457 10.8690 1.7819 H 0 0 0 0 0 0 7.0227 10.2924 0.4529 H 0 0 0 0 0 0 6.0603 8.0416 0.5667 H 0 0 0 0 0 0 7.6602 5.2757 2.4793 H 0 0 0 0 0 0 5.8800 3.7205 3.0741 H 0 0 0 0 0 0 6.2576 3.4248 1.3724 H 0 0 0 0 0 0 -1.3742 4.0681 1.4485 H 0 0 0 0 0 0 -0.1991 4.8369 0.3819 H 0 0 0 0 0 0 -1.2108 3.5289 -0.2234 H 0 0 0 0 0 0 -0.1991 -0.8102 -0.1597 H 0 0 0 0 0 0 -1.9548 -0.6707 -0.1817 H 0 0 0 0 0 0 -0.9618 0.5516 -0.9709 H 0 0 0 0 0 0 -0.8909 0.3194 3.0596 H 0 0 0 0 0 0 2.9454 -0.5949 1.5482 H 0 0 0 0 0 0 2.1203 -0.4468 3.1037 H 0 0 0 0 0 0 1.2590 -1.0676 1.6927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03543289 > 22_R_25_17_24_23 > -12.0744 > 0.000108946 > 1 > 22_R_25_17_24_23 > 22_R_25_17_24_23 > ZINC03543289-597 $$$$ ZINC03543290 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 7.1783 0.8743 -10.6231 C 0 0 0 0 0 0 7.2463 -0.5805 -10.1888 C 0 0 0 0 0 0 7.7382 -1.5416 -11.0975 C 0 0 0 0 0 0 7.8142 -2.8972 -10.7301 C 0 0 0 0 0 0 7.4024 -3.2986 -9.4472 C 0 0 0 0 0 0 6.9115 -2.3471 -8.5340 C 0 0 0 0 0 0 6.8182 -0.9812 -8.8977 C 0 0 0 0 0 0 6.3529 0.0246 -8.0050 N 0 0 0 0 0 0 5.5726 -0.0918 -6.9157 C 0 0 0 0 0 0 5.0991 -1.1524 -6.5067 O 0 0 0 0 0 0 5.2685 1.2193 -6.1862 C 0 0 0 0 0 0 4.5092 0.9508 -5.0181 O 0 0 0 0 0 0 4.1214 1.9608 -4.2294 C 0 0 0 0 0 0 4.3837 3.1444 -4.4444 O 0 0 0 0 0 0 3.3432 1.4998 -3.0737 C 0 0 0 0 0 0 2.7669 2.1404 -2.0042 C 0 0 0 0 0 0 2.1117 1.1415 -1.2040 C 0 0 0 0 0 0 2.3345 -0.0780 -1.7973 C 0 0 0 0 0 0 3.0753 0.1588 -2.9313 N 0 0 0 0 0 0 3.4011 -0.5355 -3.5936 H 0 0 0 0 0 0 1.9306 -1.4679 -1.4247 C 0 0 0 0 0 0 1.3251 1.3947 0.0652 C 0 0 2 0 0 0 0.9764 2.4278 0.0551 H 0 0 0 0 0 0 2.1763 1.1628 1.3160 C 0 0 0 0 0 0 0.1821 0.5760 0.1427 O 0 0 0 0 0 0 2.8068 3.6235 -1.7207 C 0 0 0 0 0 0 7.8360 1.4885 -10.0079 H 0 0 0 0 0 0 7.4882 0.9929 -11.6619 H 0 0 0 0 0 0 6.1590 1.2520 -10.5378 H 0 0 0 0 0 0 8.0611 -1.2460 -12.0853 H 0 0 0 0 0 0 8.1911 -3.6286 -11.4305 H 0 0 0 0 0 0 7.4648 -4.3378 -9.1588 H 0 0 0 0 0 0 6.6193 -2.6912 -7.5533 H 0 0 0 0 0 0 6.6022 0.9658 -8.2592 H 0 0 0 0 0 0 4.7145 1.8802 -6.8555 H 0 0 0 0 0 0 6.2066 1.7111 -5.9223 H 0 0 0 0 0 0 0.9327 -1.6941 -1.8002 H 0 0 0 0 0 0 2.6219 -2.2069 -1.8302 H 0 0 0 0 0 0 1.9138 -1.5910 -0.3416 H 0 0 0 0 0 0 2.5276 0.1324 1.3700 H 0 0 0 0 0 0 3.0520 1.8118 1.3146 H 0 0 0 0 0 0 1.6079 1.3708 2.2225 H 0 0 0 0 0 0 -0.2457 0.6291 -0.6988 H 0 0 0 0 0 0 2.7183 3.8234 -0.6534 H 0 0 0 0 0 0 3.7478 4.0598 -2.0557 H 0 0 0 0 0 0 1.9913 4.1282 -2.2385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03543290 > 22_S_25_17_24_23 > -12.5898 > 9.0211e-05 > 1 > 22_S_25_17_24_23 > 22_S_25_17_24_23 > ZINC03543290-598 $$$$ ZINC03543293 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 2.4188 2.7164 1.1788 C 0 0 0 0 0 0 2.3285 1.3372 0.5592 C 0 0 0 0 0 0 1.8473 1.1818 -0.7555 C 0 0 0 0 0 0 1.7637 -0.0986 -1.3358 C 0 0 0 0 0 0 2.1610 -1.2437 -0.6031 C 0 0 0 0 0 0 2.6482 -1.0778 0.7114 C 0 0 0 0 0 0 2.7313 0.2029 1.2905 C 0 0 0 0 0 0 2.1203 -2.5716 -1.1101 N 0 0 0 0 0 0 1.6171 -3.0536 -2.2617 C 0 0 0 0 0 0 1.0457 -2.3825 -3.1172 O 0 0 0 0 0 0 1.7680 -4.5602 -2.4711 C 0 0 0 0 0 0 3.0106 -4.9860 -1.9229 O 0 0 0 0 0 0 3.2700 -6.3001 -1.8125 C 0 0 0 0 0 0 2.4788 -7.1890 -2.1234 O 0 0 0 0 0 0 4.5948 -6.5642 -1.2394 C 0 0 0 0 0 0 5.2231 -7.7096 -0.8159 C 0 0 0 0 0 0 6.5210 -7.3357 -0.3215 C 0 0 0 0 0 0 6.6534 -5.9791 -0.4944 C 0 0 0 0 0 0 5.4782 -5.5277 -1.0472 N 0 0 0 0 0 0 5.2753 -4.5713 -1.3007 H 0 0 0 0 0 0 7.7741 -5.0381 -0.1939 C 0 0 0 0 0 0 7.5553 -8.2799 0.2616 C 0 0 1 0 0 0 7.0271 -9.1103 0.7311 H 0 0 0 0 0 0 8.4859 -8.8185 -0.8288 C 0 0 0 0 0 0 8.3491 -7.6765 1.2627 O 0 0 0 0 0 0 4.6480 -9.1060 -0.8518 C 0 0 0 0 0 0 2.3038 2.6664 2.2619 H 0 0 0 0 0 0 3.3864 3.1664 0.9557 H 0 0 0 0 0 0 1.6378 3.3698 0.7886 H 0 0 0 0 0 0 1.5398 2.0440 -1.3296 H 0 0 0 0 0 0 1.3943 -0.1684 -2.3472 H 0 0 0 0 0 0 2.9622 -1.9320 1.2933 H 0 0 0 0 0 0 3.1058 0.3096 2.2984 H 0 0 0 0 0 0 2.5315 -3.2787 -0.5211 H 0 0 0 0 0 0 0.9265 -5.0603 -1.9877 H 0 0 0 0 0 0 1.7280 -4.7920 -3.5370 H 0 0 0 0 0 0 8.7254 -5.4569 -0.5225 H 0 0 0 0 0 0 7.6415 -4.0776 -0.6912 H 0 0 0 0 0 0 7.8455 -4.8599 0.8793 H 0 0 0 0 0 0 7.9154 -9.3294 -1.6050 H 0 0 0 0 0 0 9.0375 -8.0089 -1.3079 H 0 0 0 0 0 0 9.2084 -9.5290 -0.4280 H 0 0 0 0 0 0 8.8828 -8.3434 1.6642 H 0 0 0 0 0 0 5.4298 -9.8624 -0.7988 H 0 0 0 0 0 0 3.9656 -9.2530 -0.0147 H 0 0 0 0 0 0 4.0960 -9.2719 -1.7770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03543293 > 22_R_25_17_24_23 > -10.2149 > 6.24111e-05 > 1 > 22_R_25_17_24_23 > 22_R_25_17_24_23 > ZINC03543293-599 $$$$ ZINC03543294 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.9837 14.4708 -0.3487 C 0 0 0 0 0 0 -0.9156 13.3991 -0.2811 C 0 0 0 0 0 0 0.3636 13.6394 -0.8200 C 0 0 0 0 0 0 1.3583 12.6443 -0.7618 C 0 0 0 0 0 0 1.0811 11.3897 -0.1666 C 0 0 0 0 0 0 -0.2016 11.1592 0.3758 C 0 0 0 0 0 0 -1.1954 12.1548 0.3170 C 0 0 0 0 0 0 2.0264 10.3337 -0.0559 N 0 0 0 0 0 0 3.2326 10.1800 -0.6327 C 0 0 0 0 0 0 3.7577 10.9877 -1.3948 O 0 0 0 0 0 0 3.9715 8.8888 -0.2840 C 0 0 0 0 0 0 3.0322 7.8220 -0.2138 O 0 0 0 0 0 0 3.4138 6.6345 0.2864 C 0 0 0 0 0 0 4.5343 6.4025 0.7376 O 0 0 0 0 0 0 2.3289 5.6466 0.2744 C 0 0 0 0 0 0 2.2009 4.3859 0.8037 C 0 0 0 0 0 0 0.8820 3.9113 0.4814 C 0 0 0 0 0 0 0.2640 4.8852 -0.2652 C 0 0 0 0 0 0 1.1514 5.9292 -0.3778 N 0 0 0 0 0 0 0.9889 6.7899 -0.8807 H 0 0 0 0 0 0 -1.0886 4.9532 -0.8958 C 0 0 0 0 0 0 0.2989 2.5688 0.8798 C 0 0 2 0 0 0 0.7551 2.2698 1.8241 H 0 0 0 0 0 0 0.5864 1.5059 -0.1845 C 0 0 0 0 0 0 -1.0971 2.6162 1.0924 O 0 0 0 0 0 0 3.2518 3.6401 1.5922 C 0 0 0 0 0 0 -2.5471 14.3820 -1.2778 H 0 0 0 0 0 0 -2.6799 14.3820 0.4858 H 0 0 0 0 0 0 -1.5392 15.4658 -0.3101 H 0 0 0 0 0 0 0.5918 14.5896 -1.2811 H 0 0 0 0 0 0 2.3268 12.8750 -1.1784 H 0 0 0 0 0 0 -0.4402 10.2139 0.8410 H 0 0 0 0 0 0 -2.1729 11.9585 0.7333 H 0 0 0 0 0 0 1.7421 9.5467 0.5062 H 0 0 0 0 0 0 4.4847 9.0332 0.6688 H 0 0 0 0 0 0 4.7268 8.6756 -1.0425 H 0 0 0 0 0 0 -1.8554 5.1156 -0.1380 H 0 0 0 0 0 0 -1.1552 5.7587 -1.6268 H 0 0 0 0 0 0 -1.3218 4.0182 -1.4055 H 0 0 0 0 0 0 0.2067 0.5276 0.1093 H 0 0 0 0 0 0 0.1303 1.7734 -1.1382 H 0 0 0 0 0 0 1.6594 1.4077 -0.3514 H 0 0 0 0 0 0 -1.3737 1.7884 1.4515 H 0 0 0 0 0 0 4.2401 3.7936 1.1587 H 0 0 0 0 0 0 3.2708 3.9952 2.6225 H 0 0 0 0 0 0 3.0616 2.5679 1.5984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03543294 > 22_S_25_17_24_23 > -10.2261 > 0.00010394 > 1 > 22_S_25_17_24_23 > 22_S_25_17_24_23 > ZINC03543294-600 $$$$ ZINC03543297 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -1.2740 -0.8272 0.2891 C 0 0 0 0 0 0 -0.2968 0.3138 0.1207 C 0 0 0 0 0 0 1.1141 0.2915 0.4076 C 0 0 0 0 0 0 1.6140 1.5375 0.1237 C 0 0 0 0 0 0 0.5637 2.2992 -0.3317 N 0 0 0 0 0 0 0.6166 3.2585 -0.6451 H 0 0 0 0 0 0 -0.6031 1.5709 -0.3393 C 0 0 0 0 0 0 -1.8508 2.1916 -0.7990 C 0 0 0 0 0 0 -2.8913 1.5624 -0.9816 O 0 0 0 0 0 0 -1.7339 3.5209 -0.9613 O 0 0 0 0 0 0 -2.8508 4.2710 -1.4255 C 0 0 0 0 0 0 -2.5594 5.7598 -1.2433 C 0 0 0 0 0 0 -2.9234 6.5571 -2.1033 O 0 0 0 0 0 0 -1.9232 6.0974 -0.1063 N 0 0 0 0 0 0 -1.5094 7.3749 0.3630 C 0 0 0 0 0 0 -1.1347 7.4693 1.7211 C 0 0 0 0 0 0 -0.6996 8.6960 2.2593 C 0 0 0 0 0 0 -0.6274 9.8397 1.4431 C 0 0 0 0 0 0 -0.9887 9.7557 0.0849 C 0 0 0 0 0 0 -1.4252 8.5298 -0.4546 C 0 0 0 0 0 0 -0.9127 10.8518 -0.7069 F 0 0 0 0 0 0 -0.2064 11.0154 1.9664 F 0 0 0 0 0 0 2.9931 2.1030 0.2262 C 0 0 0 0 0 0 1.9305 -0.8751 0.9242 C 0 0 1 0 0 0 2.9817 -0.6764 0.7114 H 0 0 0 0 0 0 1.7612 -1.0697 2.4333 C 0 0 0 0 0 0 1.5986 -2.0754 0.2698 O 0 0 0 0 0 0 -1.4652 -1.3036 -0.6722 H 0 0 0 0 0 0 -0.8957 -1.5832 0.9757 H 0 0 0 0 0 0 -2.2228 -0.4684 0.6880 H 0 0 0 0 0 0 -3.0376 4.0537 -2.4787 H 0 0 0 0 0 0 -3.7577 4.0288 -0.8679 H 0 0 0 0 0 0 -1.7414 5.3171 0.5063 H 0 0 0 0 0 0 -1.1827 6.6047 2.3676 H 0 0 0 0 0 0 -0.4195 8.7649 3.3000 H 0 0 0 0 0 0 -1.6820 8.5073 -1.5025 H 0 0 0 0 0 0 3.6444 1.6709 -0.5340 H 0 0 0 0 0 0 2.9953 3.1852 0.0946 H 0 0 0 0 0 0 3.4274 1.8868 1.2027 H 0 0 0 0 0 0 0.7255 -1.2849 2.6947 H 0 0 0 0 0 0 2.3743 -1.8961 2.7932 H 0 0 0 0 0 0 2.0596 -0.1727 2.9757 H 0 0 0 0 0 0 1.5164 -1.8730 -0.6503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03543297 > 24_R_27_3_26_25 > -8.14983 > 0.000104871 > 1 > 24_R_27_3_26_25 > 24_R_27_3_26_25 > ZINC03543297-601 $$$$ ZINC03543298 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.9480 3.5549 -1.9204 C 0 0 0 0 0 0 2.8780 2.1255 -2.4045 C 0 0 0 0 0 0 2.5969 0.9708 -1.5960 C 0 0 0 0 0 0 2.6432 -0.1311 -2.4155 C 0 0 0 0 0 0 2.9205 0.3242 -3.6830 N 0 0 0 0 0 0 2.9907 -0.2463 -4.5140 H 0 0 0 0 0 0 3.0675 1.6919 -3.6938 C 0 0 0 0 0 0 3.3620 2.3854 -4.9530 C 0 0 0 0 0 0 3.3412 3.6092 -5.0709 O 0 0 0 0 0 0 3.6903 1.5366 -5.9421 O 0 0 0 0 0 0 3.9852 2.0487 -7.2367 C 0 0 0 0 0 0 4.6035 0.9349 -8.0799 C 0 0 0 0 0 0 4.2749 0.8129 -9.2567 O 0 0 0 0 0 0 5.4873 0.1434 -7.4446 N 0 0 0 0 0 0 6.2279 -0.9703 -7.9290 C 0 0 0 0 0 0 6.8447 -1.7984 -6.9658 C 0 0 0 0 0 0 7.6054 -2.9147 -7.3644 C 0 0 0 0 0 0 7.7631 -3.2108 -8.7308 C 0 0 0 0 0 0 7.1616 -2.3865 -9.7007 C 0 0 0 0 0 0 6.3999 -1.2699 -9.3038 C 0 0 0 0 0 0 7.3171 -2.6627 -11.0174 F 0 0 0 0 0 0 8.4963 -4.2851 -9.1071 F 0 0 0 0 0 0 2.4495 -1.5892 -2.1488 C 0 0 0 0 0 0 2.3057 0.9760 -0.1093 C 0 0 2 0 0 0 1.9329 1.9627 0.1674 H 0 0 0 0 0 0 3.5575 0.6627 0.7139 C 0 0 0 0 0 0 1.3035 0.0469 0.2304 O 0 0 0 0 0 0 3.2505 3.6028 -0.8748 H 0 0 0 0 0 0 3.6749 4.1283 -2.4956 H 0 0 0 0 0 0 1.9750 4.0353 -2.0233 H 0 0 0 0 0 0 3.0739 2.4155 -7.7124 H 0 0 0 0 0 0 4.6949 2.8771 -7.1894 H 0 0 0 0 0 0 5.5899 0.3543 -6.4636 H 0 0 0 0 0 0 6.7388 -1.5904 -5.9107 H 0 0 0 0 0 0 8.0719 -3.5479 -6.6242 H 0 0 0 0 0 0 5.9658 -0.6587 -10.0799 H 0 0 0 0 0 0 1.3908 -1.8477 -2.1675 H 0 0 0 0 0 0 2.9631 -2.2043 -2.8877 H 0 0 0 0 0 0 2.8382 -1.8593 -1.1666 H 0 0 0 0 0 0 3.9487 -0.3271 0.4790 H 0 0 0 0 0 0 4.3461 1.3877 0.5120 H 0 0 0 0 0 0 3.3428 0.6926 1.7822 H 0 0 0 0 0 0 0.5762 0.2037 -0.3530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03543298 > 24_S_27_3_26_25 > -8.93299 > 0.000112805 > 1 > 24_S_27_3_26_25 > 24_S_27_3_26_25 > ZINC03543298-602 $$$$ ZINC03543304 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.9542 3.5986 -1.6088 C 0 0 0 0 0 0 2.7700 2.1469 -1.9839 C 0 0 0 0 0 0 2.0158 1.1699 -1.2465 C 0 0 0 0 0 0 2.1196 -0.0263 -1.9152 C 0 0 0 0 0 0 2.8855 0.2062 -3.0333 N 0 0 0 0 0 0 3.1419 -0.4740 -3.7389 H 0 0 0 0 0 0 3.2857 1.5202 -3.0919 C 0 0 0 0 0 0 4.1105 1.9742 -4.2177 C 0 0 0 0 0 0 4.4757 3.1404 -4.3658 O 0 0 0 0 0 0 4.4198 0.9781 -5.0581 O 0 0 0 0 0 0 5.2009 1.2465 -6.2119 C 0 0 0 0 0 0 5.4188 -0.0515 -6.9939 C 0 0 0 0 0 0 4.7261 -1.0404 -6.7554 O 0 0 0 0 0 0 6.3890 -0.0122 -7.9221 N 0 0 0 0 0 0 6.8507 -1.0187 -8.8125 C 0 0 0 0 0 0 6.3398 -2.3385 -8.8862 C 0 0 0 0 0 0 6.8797 -3.2528 -9.8126 C 0 0 0 0 0 0 7.9264 -2.8611 -10.6674 C 0 0 0 0 0 0 8.4372 -1.5526 -10.5983 C 0 0 0 0 0 0 7.8999 -0.6381 -9.6742 C 0 0 0 0 0 0 8.3909 0.6237 -9.6062 F 0 0 0 0 0 0 8.4412 -3.7429 -11.5552 F 0 0 0 0 0 0 1.5776 -1.3895 -1.6294 C 0 0 0 0 0 0 1.2521 1.4202 0.0372 C 0 0 2 0 0 0 1.0077 2.4813 0.0926 H 0 0 0 0 0 0 2.0702 1.0271 1.2697 C 0 0 0 0 0 0 0.0332 0.7156 0.0651 O 0 0 0 0 0 0 2.8820 3.7395 -0.5310 H 0 0 0 0 0 0 3.9345 3.9606 -1.9187 H 0 0 0 0 0 0 2.1938 4.2119 -2.0921 H 0 0 0 0 0 0 4.6943 1.9684 -6.8550 H 0 0 0 0 0 0 6.1666 1.6669 -5.9243 H 0 0 0 0 0 0 6.8790 0.8664 -8.0129 H 0 0 0 0 0 0 5.5385 -2.6798 -8.2493 H 0 0 0 0 0 0 6.4908 -4.2592 -9.8694 H 0 0 0 0 0 0 9.2402 -1.2517 -11.2538 H 0 0 0 0 0 0 0.5633 -1.4906 -2.0153 H 0 0 0 0 0 0 2.1929 -2.1671 -2.0823 H 0 0 0 0 0 0 1.5448 -1.5778 -0.5561 H 0 0 0 0 0 0 2.3174 -0.0344 1.2586 H 0 0 0 0 0 0 3.0060 1.5848 1.3077 H 0 0 0 0 0 0 1.5210 1.2335 2.1883 H 0 0 0 0 0 0 -0.3874 0.8700 -0.7674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03543304 > 24_S_27_3_26_25 > -22.527 > 9.93426e-05 > 1 > 24_S_27_3_26_25 > 24_S_27_3_26_25 > ZINC03543304-603 $$$$ ZINC03543351 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 7.3565 -1.5442 -1.3985 C 0 0 0 0 0 0 7.0901 -0.0565 -1.3959 C 0 0 0 0 0 0 8.0660 0.9982 -1.2962 C 0 0 0 0 0 0 7.3892 2.1922 -1.3175 C 0 0 0 0 0 0 6.0523 1.8951 -1.4394 N 0 0 0 0 0 0 5.2871 2.5575 -1.4867 H 0 0 0 0 0 0 5.8548 0.5357 -1.4911 C 0 0 0 0 0 0 4.4925 0.0077 -1.6254 C 0 0 0 0 0 0 4.2323 -1.1932 -1.7009 O 0 0 0 0 0 0 3.5707 0.9787 -1.6564 O 0 0 0 0 0 0 2.1984 0.6434 -1.7875 C 0 0 0 0 0 0 1.3554 1.9214 -1.7999 C 0 0 0 0 0 0 1.9018 3.0248 -1.7887 O 0 0 0 0 0 0 0.0236 1.7347 -1.8404 N 0 0 0 0 0 0 -1.0207 2.6994 -1.8570 C 0 0 0 0 0 0 -0.8613 4.0387 -1.4223 C 0 0 0 0 0 0 -1.9516 4.9302 -1.4521 C 0 0 0 0 0 0 -3.2090 4.4945 -1.9062 C 0 0 0 0 0 0 -3.3787 3.1637 -2.3280 C 0 0 0 0 0 0 -2.2909 2.2693 -2.2996 C 0 0 0 0 0 0 -4.2553 5.3518 -1.9331 F 0 0 0 0 0 0 7.8606 3.6073 -1.2375 C 0 0 0 0 0 0 9.5695 0.8546 -1.1879 C 0 0 1 0 0 0 10.0224 1.8116 -1.4502 H 0 0 0 0 0 0 10.0100 0.4732 0.2280 C 0 0 0 0 0 0 10.0679 -0.0983 -2.0952 O 0 0 0 0 0 0 7.2713 -1.9396 -2.4104 H 0 0 0 0 0 0 8.3516 -1.7779 -1.0231 H 0 0 0 0 0 0 6.6369 -2.0637 -0.7659 H 0 0 0 0 0 0 1.8826 0.0111 -0.9555 H 0 0 0 0 0 0 2.0292 0.0940 -2.7155 H 0 0 0 0 0 0 -0.2715 0.7743 -1.9155 H 0 0 0 0 0 0 0.0846 4.4069 -1.0544 H 0 0 0 0 0 0 -1.8256 5.9510 -1.1233 H 0 0 0 0 0 0 -4.3474 2.8338 -2.6729 H 0 0 0 0 0 0 -2.4454 1.2523 -2.6292 H 0 0 0 0 0 0 8.3923 3.8888 -2.1467 H 0 0 0 0 0 0 7.0292 4.3004 -1.1065 H 0 0 0 0 0 0 8.5396 3.7410 -0.3949 H 0 0 0 0 0 0 9.5914 -0.4856 0.5325 H 0 0 0 0 0 0 11.0954 0.3998 0.2946 H 0 0 0 0 0 0 9.6814 1.2209 0.9499 H 0 0 0 0 0 0 9.6080 0.0371 -2.9103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03543351 > 23_R_26_3_25_24 > -12.7409 > 0.000125287 > 1 > 23_R_26_3_25_24 > 23_R_26_3_25_24 > ZINC03543351-604 $$$$ ZINC03543352 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.9446 3.5467 -1.9004 C 0 0 0 0 0 0 2.8814 2.1219 -2.3988 C 0 0 0 0 0 0 2.5910 0.9595 -1.6047 C 0 0 0 0 0 0 2.6482 -0.1346 -2.4340 C 0 0 0 0 0 0 2.9408 0.3328 -3.6936 N 0 0 0 0 0 0 3.0226 -0.2299 -4.5289 H 0 0 0 0 0 0 3.0868 1.7006 -3.6897 C 0 0 0 0 0 0 3.3963 2.4062 -4.9387 C 0 0 0 0 0 0 3.3807 3.6312 -5.0441 O 0 0 0 0 0 0 3.7304 1.5666 -5.9336 O 0 0 0 0 0 0 4.0396 2.0916 -7.2197 C 0 0 0 0 0 0 4.6455 0.9806 -8.0754 C 0 0 0 0 0 0 4.3231 0.8832 -9.2565 O 0 0 0 0 0 0 5.5122 0.1662 -7.4451 N 0 0 0 0 0 0 6.2383 -0.9530 -7.9356 C 0 0 0 0 0 0 6.8515 -1.7898 -6.9775 C 0 0 0 0 0 0 7.5981 -2.9135 -7.3824 C 0 0 0 0 0 0 7.7440 -3.2078 -8.7497 C 0 0 0 0 0 0 7.1457 -2.3760 -9.7127 C 0 0 0 0 0 0 6.3982 -1.2512 -9.3117 C 0 0 0 0 0 0 8.4618 -4.2873 -9.1370 F 0 0 0 0 0 0 2.4529 -1.5954 -2.1836 C 0 0 0 0 0 0 2.2814 0.9505 -0.1218 C 0 0 2 0 0 0 1.9049 1.9344 0.1596 H 0 0 0 0 0 0 3.5229 0.6295 0.7139 C 0 0 0 0 0 0 1.2752 0.0181 0.1964 O 0 0 0 0 0 0 3.2329 3.5848 -0.8504 H 0 0 0 0 0 0 3.6793 4.1253 -2.4603 H 0 0 0 0 0 0 1.9731 4.0282 -2.0121 H 0 0 0 0 0 0 3.1363 2.4783 -7.6951 H 0 0 0 0 0 0 4.7609 2.9088 -7.1567 H 0 0 0 0 0 0 5.6136 0.3643 -6.4616 H 0 0 0 0 0 0 6.7542 -1.5831 -5.9217 H 0 0 0 0 0 0 8.0626 -3.5537 -6.6472 H 0 0 0 0 0 0 7.2635 -2.6016 -10.7621 H 0 0 0 0 0 0 5.9649 -0.6328 -10.0829 H 0 0 0 0 0 0 1.3948 -1.8550 -2.2193 H 0 0 0 0 0 0 2.9774 -2.2028 -2.9210 H 0 0 0 0 0 0 2.8284 -1.8742 -1.1986 H 0 0 0 0 0 0 3.9173 -0.3579 0.4744 H 0 0 0 0 0 0 4.3137 1.3566 0.5287 H 0 0 0 0 0 0 3.2950 0.6492 1.7796 H 0 0 0 0 0 0 0.5563 0.1788 -0.3962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03543352 > 23_S_26_3_25_24 > -14.9137 > 0.000110312 > 1 > 23_S_26_3_25_24 > 23_S_26_3_25_24 > ZINC03543352-605 $$$$ ZINC03543357 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -1.2917 -0.8306 0.3985 C 0 0 0 0 0 0 -0.3262 0.3058 0.1498 C 0 0 0 0 0 0 1.1031 0.2779 0.3223 C 0 0 0 0 0 0 1.5837 1.5213 -0.0031 C 0 0 0 0 0 0 0.5033 2.2868 -0.3739 N 0 0 0 0 0 0 0.5345 3.2457 -0.6918 H 0 0 0 0 0 0 -0.6633 1.5636 -0.2864 C 0 0 0 0 0 0 -1.9413 2.1891 -0.6456 C 0 0 0 0 0 0 -2.9966 1.5650 -0.7388 O 0 0 0 0 0 0 -1.8307 3.5166 -0.8249 O 0 0 0 0 0 0 -2.9775 4.2710 -1.2005 C 0 0 0 0 0 0 -2.6606 5.7591 -1.0603 C 0 0 0 0 0 0 -3.0883 6.5500 -1.8967 O 0 0 0 0 0 0 -1.9303 6.1032 0.0165 N 0 0 0 0 0 0 -1.4680 7.3820 0.4347 C 0 0 0 0 0 0 -0.9870 7.4894 1.7580 C 0 0 0 0 0 0 -0.4981 8.7172 2.2451 C 0 0 0 0 0 0 -0.4786 9.8492 1.4091 C 0 0 0 0 0 0 -0.9453 9.7520 0.0853 C 0 0 0 0 0 0 -1.4357 8.5251 -0.4028 C 0 0 0 0 0 0 -0.9086 11.1378 -0.9410 Cl 0 0 0 0 0 0 2.9687 2.0813 -0.0128 C 0 0 0 0 0 0 1.9535 -0.8914 0.7737 C 0 0 1 0 0 0 2.9851 -0.6972 0.4770 H 0 0 0 0 0 0 1.9049 -1.0836 2.2918 C 0 0 0 0 0 0 1.5655 -2.0911 0.1497 O 0 0 0 0 0 0 -1.5633 -1.3062 -0.5437 H 0 0 0 0 0 0 -0.8620 -1.5882 1.0522 H 0 0 0 0 0 0 -2.2028 -0.4671 0.8735 H 0 0 0 0 0 0 -3.2551 4.0446 -2.2316 H 0 0 0 0 0 0 -3.8351 4.0417 -0.5650 H 0 0 0 0 0 0 -1.7055 5.3291 0.6224 H 0 0 0 0 0 0 -0.9939 6.6330 2.4171 H 0 0 0 0 0 0 -0.1378 8.7920 3.2609 H 0 0 0 0 0 0 -0.1040 10.7927 1.7790 H 0 0 0 0 0 0 -1.7740 8.4899 -1.4271 H 0 0 0 0 0 0 3.5549 1.6458 -0.8224 H 0 0 0 0 0 0 2.9646 3.1634 -0.1456 H 0 0 0 0 0 0 3.4795 1.8643 0.9258 H 0 0 0 0 0 0 0.8925 -1.2941 2.6356 H 0 0 0 0 0 0 2.5415 -1.9120 2.6027 H 0 0 0 0 0 0 2.2493 -0.1871 2.8072 H 0 0 0 0 0 0 1.4087 -1.8887 -0.7607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03543357 > 23_R_26_3_25_24 > -8.43115 > 0.000124462 > 1 > 23_R_26_3_25_24 > 23_R_26_3_25_24 > ZINC03543357-606 $$$$ ZINC03543358 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.9412 3.5708 -1.9308 C 0 0 0 0 0 0 2.8792 2.1373 -2.4037 C 0 0 0 0 0 0 2.6048 0.9874 -1.5862 C 0 0 0 0 0 0 2.6573 -0.1206 -2.3971 C 0 0 0 0 0 0 2.9318 0.3265 -3.6682 N 0 0 0 0 0 0 3.0058 -0.2500 -4.4949 H 0 0 0 0 0 0 3.0707 1.6948 -3.6897 C 0 0 0 0 0 0 3.3609 2.3801 -4.9544 C 0 0 0 0 0 0 3.3368 3.6030 -5.0810 O 0 0 0 0 0 0 3.6883 1.5250 -5.9382 O 0 0 0 0 0 0 3.9789 2.0284 -7.2372 C 0 0 0 0 0 0 4.5881 0.9070 -8.0770 C 0 0 0 0 0 0 4.2521 0.7794 -9.2512 O 0 0 0 0 0 0 5.4726 0.1165 -7.4414 N 0 0 0 0 0 0 6.2061 -1.0039 -7.9214 C 0 0 0 0 0 0 6.8304 -1.8231 -6.9552 C 0 0 0 0 0 0 7.5851 -2.9457 -7.3473 C 0 0 0 0 0 0 7.7282 -3.2564 -8.7125 C 0 0 0 0 0 0 7.1197 -2.4419 -9.6851 C 0 0 0 0 0 0 6.3641 -1.3191 -9.2944 C 0 0 0 0 0 0 7.3059 -2.8187 -11.3579 Cl 0 0 0 0 0 0 2.4725 -1.5777 -2.1193 C 0 0 0 0 0 0 2.3139 1.0024 -0.0995 C 0 0 2 0 0 0 1.9353 1.9890 0.1695 H 0 0 0 0 0 0 3.5677 0.7029 0.7258 C 0 0 0 0 0 0 1.3172 0.0701 0.2476 O 0 0 0 0 0 0 3.2422 3.6286 -0.8853 H 0 0 0 0 0 0 3.6658 4.1434 -2.5098 H 0 0 0 0 0 0 1.9658 4.0454 -2.0386 H 0 0 0 0 0 0 3.0669 2.3962 -7.7107 H 0 0 0 0 0 0 4.6922 2.8541 -7.1977 H 0 0 0 0 0 0 5.5829 0.3338 -6.4629 H 0 0 0 0 0 0 6.7343 -1.6022 -5.9017 H 0 0 0 0 0 0 8.0559 -3.5693 -6.6013 H 0 0 0 0 0 0 8.3071 -4.1162 -9.0174 H 0 0 0 0 0 0 5.9232 -0.7143 -10.0719 H 0 0 0 0 0 0 1.4153 -1.8429 -2.1365 H 0 0 0 0 0 0 2.9902 -2.1953 -2.8532 H 0 0 0 0 0 0 2.8624 -1.8379 -1.1348 H 0 0 0 0 0 0 3.9647 -0.2863 0.4985 H 0 0 0 0 0 0 4.3518 1.4310 0.5181 H 0 0 0 0 0 0 3.3530 0.7399 1.7939 H 0 0 0 0 0 0 0.5897 0.2170 -0.3382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03543358 > 23_S_26_3_25_24 > -9.20965 > 0.000120086 > 1 > 23_S_26_3_25_24 > 23_S_26_3_25_24 > ZINC03543358-607 $$$$ ZINC03543913 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -1.2838 -0.8300 0.3413 C 0 0 0 0 0 0 -0.3118 0.3103 0.1410 C 0 0 0 0 0 0 1.1075 0.2876 0.3830 C 0 0 0 0 0 0 1.5986 1.5332 0.0823 C 0 0 0 0 0 0 0.5347 2.2949 -0.3401 N 0 0 0 0 0 0 0.5777 3.2542 -0.6555 H 0 0 0 0 0 0 -0.6320 1.5672 -0.3103 C 0 0 0 0 0 0 -1.8933 2.1882 -0.7309 C 0 0 0 0 0 0 -2.9403 1.5601 -0.8765 O 0 0 0 0 0 0 -1.7794 3.5164 -0.9030 O 0 0 0 0 0 0 -2.9094 4.2668 -1.3336 C 0 0 0 0 0 0 -2.6060 5.7559 -1.1754 C 0 0 0 0 0 0 -2.9944 6.5464 -2.0310 O 0 0 0 0 0 0 -1.9319 6.1009 -0.0628 N 0 0 0 0 0 0 -1.4958 7.3807 0.3807 C 0 0 0 0 0 0 -1.0723 7.4841 1.7240 C 0 0 0 0 0 0 -0.6125 8.7123 2.2377 C 0 0 0 0 0 0 -0.5649 9.8489 1.4089 C 0 0 0 0 0 0 -0.9744 9.7560 0.0664 C 0 0 0 0 0 0 -1.4357 8.5291 -0.4484 C 0 0 0 0 0 0 -0.9183 10.8481 -0.7311 F 0 0 0 0 0 0 2.9803 2.0984 0.1407 C 0 0 0 0 0 0 1.9394 -0.8789 0.8744 C 0 0 1 0 0 0 2.9835 -0.6804 0.6286 H 0 0 0 0 0 0 1.8175 -1.0726 2.3882 C 0 0 0 0 0 0 1.5869 -2.0794 0.2313 O 0 0 0 0 0 0 -1.5071 -1.3058 -0.6134 H 0 0 0 0 0 0 -0.8837 -1.5866 1.0148 H 0 0 0 0 0 0 -2.2185 -0.4705 0.7714 H 0 0 0 0 0 0 -3.1346 4.0411 -2.3775 H 0 0 0 0 0 0 -3.7964 4.0327 -0.7417 H 0 0 0 0 0 0 -1.7334 5.3261 0.5514 H 0 0 0 0 0 0 -1.1016 6.6240 2.3778 H 0 0 0 0 0 0 -0.2959 8.7842 3.2682 H 0 0 0 0 0 0 -0.2129 10.7938 1.7961 H 0 0 0 0 0 0 -1.7298 8.5008 -1.4863 H 0 0 0 0 0 0 3.6071 1.6659 -0.6396 H 0 0 0 0 0 0 2.9786 3.1806 0.0086 H 0 0 0 0 0 0 3.4455 1.8826 1.1030 H 0 0 0 0 0 0 0.7904 -1.2874 2.6821 H 0 0 0 0 0 0 2.4414 -1.8989 2.7292 H 0 0 0 0 0 0 2.1329 -0.1753 2.9205 H 0 0 0 0 0 0 1.4739 -1.8768 -0.6854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03543913 > 23_R_26_3_25_24 > -8.18535 > 0.000132222 > 1 > 23_R_26_3_25_24 > 23_R_26_3_25_24 > ZINC03543913-608 $$$$ ZINC03543914 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.9435 3.5557 -1.9131 C 0 0 0 0 0 0 2.8786 2.1274 -2.4012 C 0 0 0 0 0 0 2.5930 0.9704 -1.5976 C 0 0 0 0 0 0 2.6465 -0.1294 -2.4195 C 0 0 0 0 0 0 2.9325 0.3294 -3.6838 N 0 0 0 0 0 0 3.0101 -0.2388 -4.5158 H 0 0 0 0 0 0 3.0777 1.6973 -3.6902 C 0 0 0 0 0 0 3.3805 2.3942 -4.9456 C 0 0 0 0 0 0 3.3627 3.6184 -5.0597 O 0 0 0 0 0 0 3.7114 1.5478 -5.9357 O 0 0 0 0 0 0 4.0140 2.0632 -7.2272 C 0 0 0 0 0 0 4.6244 0.9479 -8.0742 C 0 0 0 0 0 0 4.2977 0.8350 -9.2524 O 0 0 0 0 0 0 5.4996 0.1460 -7.4400 N 0 0 0 0 0 0 6.2323 -0.9728 -7.9260 C 0 0 0 0 0 0 6.8526 -1.7994 -6.9633 C 0 0 0 0 0 0 7.6062 -2.9210 -7.3607 C 0 0 0 0 0 0 7.7520 -3.2231 -8.7276 C 0 0 0 0 0 0 7.1473 -2.4018 -9.6962 C 0 0 0 0 0 0 6.3929 -1.2804 -9.3006 C 0 0 0 0 0 0 7.2962 -2.6898 -11.0102 F 0 0 0 0 0 0 2.4530 -1.5885 -2.1581 C 0 0 0 0 0 0 2.2910 0.9715 -0.1131 C 0 0 2 0 0 0 1.9148 1.9570 0.1632 H 0 0 0 0 0 0 3.5372 0.6578 0.7184 C 0 0 0 0 0 0 1.2875 0.0402 0.2170 O 0 0 0 0 0 0 3.2370 3.6013 -0.8648 H 0 0 0 0 0 0 3.6750 4.1308 -2.4807 H 0 0 0 0 0 0 1.9711 4.0358 -2.0233 H 0 0 0 0 0 0 3.1071 2.4401 -7.7036 H 0 0 0 0 0 0 4.7306 2.8852 -7.1739 H 0 0 0 0 0 0 5.6038 0.3531 -6.4586 H 0 0 0 0 0 0 6.7546 -1.5849 -5.9086 H 0 0 0 0 0 0 8.0743 -3.5504 -6.6177 H 0 0 0 0 0 0 8.3293 -4.0812 -9.0396 H 0 0 0 0 0 0 5.9559 -0.6724 -10.0776 H 0 0 0 0 0 0 1.3948 -1.8485 -2.1859 H 0 0 0 0 0 0 2.9734 -2.2008 -2.8945 H 0 0 0 0 0 0 2.8344 -1.8605 -1.1735 H 0 0 0 0 0 0 3.9314 -0.3309 0.4839 H 0 0 0 0 0 0 4.3262 1.3844 0.5241 H 0 0 0 0 0 0 3.3147 0.6848 1.7852 H 0 0 0 0 0 0 0.5652 0.1964 -0.3726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03543914 > 23_S_26_3_25_24 > -8.96412 > 4.72566e-05 > 1 > 23_S_26_3_25_24 > 23_S_26_3_25_24 > ZINC03543914-609 $$$$ ZINC03543919 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -10.2454 4.7852 -1.3445 C 0 0 0 0 0 0 -9.3980 3.6088 -0.9201 C 0 0 0 0 0 0 -9.8709 2.3971 -0.3062 C 0 0 0 0 0 0 -8.7810 1.5860 -0.1018 C 0 0 0 0 0 0 -7.6784 2.2737 -0.5492 N 0 0 0 0 0 0 -6.7307 1.9273 -0.5313 H 0 0 0 0 0 0 -8.0334 3.5094 -1.0397 C 0 0 0 0 0 0 -7.0051 4.4209 -1.5567 C 0 0 0 0 0 0 -7.2620 5.5113 -2.0645 O 0 0 0 0 0 0 -5.7603 3.9421 -1.3921 O 0 0 0 0 0 0 -4.6475 4.7149 -1.8351 C 0 0 0 0 0 0 -3.3497 4.0060 -1.4400 C 0 0 0 0 0 0 -2.3108 4.2412 -2.0504 O 0 0 0 0 0 0 -3.4344 3.1475 -0.4121 N 0 0 0 0 0 0 -2.4437 2.2713 0.1095 C 0 0 0 0 0 0 -1.0548 2.5014 -0.0089 C 0 0 0 0 0 0 -0.1688 1.5728 0.5611 C 0 0 0 0 0 0 -0.6982 0.4560 1.2262 C 0 0 0 0 0 0 -2.0190 0.2335 1.3503 N 0 0 0 0 0 0 -2.8708 1.1206 0.8064 C 0 0 0 0 0 0 -4.5660 0.8139 0.9713 Cl 0 0 0 0 0 0 -8.6466 0.2164 0.4799 C 0 0 0 0 0 0 -11.3149 2.0770 0.0312 C 0 0 1 0 0 0 -11.8257 3.0152 0.2502 H 0 0 0 0 0 0 -12.0115 1.3775 -1.1394 C 0 0 0 0 0 0 -11.4453 1.2589 1.1757 O 0 0 0 0 0 0 -11.2893 4.5020 -1.4711 H 0 0 0 0 0 0 -10.1889 5.5773 -0.5978 H 0 0 0 0 0 0 -9.8981 5.1867 -2.2966 H 0 0 0 0 0 0 -4.6556 5.7080 -1.3823 H 0 0 0 0 0 0 -4.6779 4.8391 -2.9192 H 0 0 0 0 0 0 -4.3711 3.0219 -0.0539 H 0 0 0 0 0 0 -0.6547 3.3706 -0.5085 H 0 0 0 0 0 0 0.8996 1.7151 0.4904 H 0 0 0 0 0 0 -0.0432 -0.2762 1.6749 H 0 0 0 0 0 0 -9.4085 -0.4496 0.0749 H 0 0 0 0 0 0 -7.6710 -0.2206 0.2673 H 0 0 0 0 0 0 -8.7762 0.2472 1.5620 H 0 0 0 0 0 0 -11.5275 0.4283 -1.3719 H 0 0 0 0 0 0 -13.0608 1.1780 -0.9236 H 0 0 0 0 0 0 -11.9700 1.9944 -2.0375 H 0 0 0 0 0 0 -12.3599 1.2023 1.4014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03543919 > 23_R_26_3_25_24 > -51.9115 > 6.19914e-05 > 1 > 23_R_26_3_25_24 > 23_R_26_3_25_24 > ZINC03543919-610 $$$$ ZINC03543921 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -6.8359 2.3924 -0.6796 C 0 0 0 0 0 0 -5.8706 1.2816 -0.3383 C 0 0 0 0 0 0 -6.1978 0.0370 0.3038 C 0 0 0 0 0 0 -5.0371 -0.6908 0.4075 C 0 0 0 0 0 0 -4.0305 0.0787 -0.1259 N 0 0 0 0 0 0 -3.0605 -0.1929 -0.1899 H 0 0 0 0 0 0 -4.5178 1.2842 -0.5759 C 0 0 0 0 0 0 -3.6099 2.2702 -1.1750 C 0 0 0 0 0 0 -3.9920 3.3417 -1.6430 O 0 0 0 0 0 0 -2.3232 1.8815 -1.1377 O 0 0 0 0 0 0 -1.3209 2.7353 -1.6840 C 0 0 0 0 0 0 0.0611 2.1238 -1.4440 C 0 0 0 0 0 0 1.0045 2.4556 -2.1568 O 0 0 0 0 0 0 0.1503 1.2432 -0.4346 N 0 0 0 0 0 0 1.2501 0.4589 -0.0002 C 0 0 0 0 0 0 2.6042 0.7276 -0.3169 C 0 0 0 0 0 0 3.6233 -0.1087 0.1798 C 0 0 0 0 0 0 3.3009 -1.2102 0.9949 C 0 0 0 0 0 0 1.9562 -1.4762 1.3186 C 0 0 0 0 0 0 0.9373 -0.6412 0.8233 C 0 0 0 0 0 0 -0.3578 -0.8948 1.1328 F 0 0 0 0 0 0 4.9169 0.1476 -0.1220 F 0 0 0 0 0 0 -4.7538 -2.0482 0.9633 C 0 0 0 0 0 0 -7.5801 -0.3903 0.7603 C 0 0 1 0 0 0 -8.1359 0.5066 1.0357 H 0 0 0 0 0 0 -8.3240 -1.1297 -0.3554 C 0 0 0 0 0 0 -7.5515 -1.2247 1.9002 O 0 0 0 0 0 0 -7.8645 2.0358 -0.7075 H 0 0 0 0 0 0 -6.7655 3.1909 0.0590 H 0 0 0 0 0 0 -6.6088 2.8120 -1.6598 H 0 0 0 0 0 0 -1.3518 3.7217 -1.2174 H 0 0 0 0 0 0 -1.4768 2.8667 -2.7564 H 0 0 0 0 0 0 -0.7274 1.0419 0.0229 H 0 0 0 0 0 0 2.8884 1.5687 -0.9308 H 0 0 0 0 0 0 4.0888 -1.8458 1.3717 H 0 0 0 0 0 0 1.7038 -2.3181 1.9458 H 0 0 0 0 0 0 -5.4938 -2.7683 0.6136 H 0 0 0 0 0 0 -3.7685 -2.4093 0.6691 H 0 0 0 0 0 0 -4.7988 -2.0313 2.0525 H 0 0 0 0 0 0 -7.7951 -2.0392 -0.6422 H 0 0 0 0 0 0 -9.3335 -1.4068 -0.0525 H 0 0 0 0 0 0 -8.4056 -0.5046 -1.2450 H 0 0 0 0 0 0 -8.4364 -1.3464 2.2047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03543921 > 24_R_27_3_26_25 > -18.3473 > 0.00015038 > 1 > 24_R_27_3_26_25 > 24_R_27_3_26_25 > ZINC03543921-611 $$$$ ZINC03543922 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.9566 3.5979 -1.6056 C 0 0 0 0 0 0 2.7698 2.1479 -1.9855 C 0 0 0 0 0 0 2.0221 1.1673 -1.2461 C 0 0 0 0 0 0 2.1205 -0.0259 -1.9211 C 0 0 0 0 0 0 2.8768 0.2119 -3.0446 N 0 0 0 0 0 0 3.1266 -0.4651 -3.7556 H 0 0 0 0 0 0 3.2763 1.5263 -3.1006 C 0 0 0 0 0 0 4.0912 1.9857 -4.2314 C 0 0 0 0 0 0 4.4521 3.1533 -4.3789 O 0 0 0 0 0 0 4.3976 0.9927 -5.0764 O 0 0 0 0 0 0 5.1672 1.2667 -6.2364 C 0 0 0 0 0 0 5.3862 -0.0302 -7.0198 C 0 0 0 0 0 0 4.6742 -1.0100 -6.8036 O 0 0 0 0 0 0 6.3794 -0.0018 -7.9236 N 0 0 0 0 0 0 6.8469 -1.0142 -8.8067 C 0 0 0 0 0 0 6.3150 -2.3249 -8.9032 C 0 0 0 0 0 0 6.8629 -3.2450 -9.8187 C 0 0 0 0 0 0 7.9404 -2.8692 -10.6421 C 0 0 0 0 0 0 8.4731 -1.5692 -10.5511 C 0 0 0 0 0 0 7.9264 -0.6494 -9.6370 C 0 0 0 0 0 0 8.4390 0.6017 -9.5497 F 0 0 0 0 0 0 6.3534 -4.4949 -9.9088 F 0 0 0 0 0 0 1.5813 -1.3906 -1.6371 C 0 0 0 0 0 0 1.2692 1.4117 0.0451 C 0 0 2 0 0 0 1.0246 2.4725 0.1069 H 0 0 0 0 0 0 2.0980 1.0139 1.2689 C 0 0 0 0 0 0 0.0510 0.7062 0.0804 O 0 0 0 0 0 0 2.8939 3.7340 -0.5265 H 0 0 0 0 0 0 3.9339 3.9618 -1.9225 H 0 0 0 0 0 0 2.1916 4.2130 -2.0794 H 0 0 0 0 0 0 4.6503 1.9849 -6.8754 H 0 0 0 0 0 0 6.1323 1.6940 -5.9568 H 0 0 0 0 0 0 6.8859 0.8690 -7.9980 H 0 0 0 0 0 0 5.4902 -2.6578 -8.2931 H 0 0 0 0 0 0 8.3541 -3.5813 -11.3410 H 0 0 0 0 0 0 9.2999 -1.2748 -11.1802 H 0 0 0 0 0 0 0.5639 -1.4903 -2.0151 H 0 0 0 0 0 0 2.1931 -2.1659 -2.0985 H 0 0 0 0 0 0 1.5574 -1.5838 -0.5643 H 0 0 0 0 0 0 2.3457 -0.0473 1.2512 H 0 0 0 0 0 0 3.0338 1.5721 1.3013 H 0 0 0 0 0 0 1.5566 1.2161 2.1931 H 0 0 0 0 0 0 -0.3753 0.8614 -0.7491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03543922 > 24_S_27_3_26_25 > -18.9554 > 0.000129702 > 1 > 24_S_27_3_26_25 > 24_S_27_3_26_25 > ZINC03543922-612 $$$$ ZINC03543923 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 1.8507 5.8347 1.4546 C 0 0 0 0 0 0 1.1093 4.6268 0.9030 C 0 0 0 0 0 0 0.1521 3.9819 1.7151 C 0 0 0 0 0 0 -0.5494 2.8609 1.2349 C 0 0 0 0 0 0 -0.2952 2.3750 -0.0590 C 0 0 0 0 0 0 0.6573 3.0114 -0.8760 C 0 0 0 0 0 0 1.3632 4.1475 -0.4073 C 0 0 0 0 0 0 2.3483 4.8247 -1.1785 N 0 0 0 0 0 0 2.5851 4.8044 -2.5025 C 0 0 0 0 0 0 1.9681 4.1229 -3.3167 O 0 0 0 0 0 0 3.7112 5.7203 -2.9789 C 0 0 0 0 0 0 3.6414 6.9376 -2.2439 O 0 0 0 0 0 0 4.7138 7.7415 -2.1661 C 0 0 0 0 0 0 5.8026 7.4985 -2.6825 O 0 0 0 0 0 0 4.4553 8.9275 -1.3419 C 0 0 0 0 0 0 5.2707 9.8950 -0.8084 C 0 0 0 0 0 0 4.4305 10.8198 -0.0925 C 0 0 0 0 0 0 3.1364 10.3776 -0.2067 C 0 0 0 0 0 0 3.1670 9.2350 -0.9706 N 0 0 0 0 0 0 2.3662 8.6900 -1.2596 H 0 0 0 0 0 0 1.8489 10.9206 0.3222 C 0 0 0 0 0 0 4.8605 12.0645 0.6559 C 0 0 1 0 0 0 3.9879 12.7076 0.7778 H 0 0 0 0 0 0 5.4271 11.7340 2.0393 C 0 0 0 0 0 0 5.8178 12.8027 -0.0635 O 0 0 0 0 0 0 6.7739 9.9617 -0.9534 C 0 0 0 0 0 0 -0.9651 1.2907 -0.5149 F 0 0 0 0 0 0 2.9200 5.6313 1.5196 H 0 0 0 0 0 0 1.6982 6.7058 0.8165 H 0 0 0 0 0 0 1.5015 6.0931 2.4549 H 0 0 0 0 0 0 -0.0511 4.3408 2.7137 H 0 0 0 0 0 0 -1.2812 2.3667 1.8567 H 0 0 0 0 0 0 0.8303 2.5983 -1.8577 H 0 0 0 0 0 0 2.9182 5.4855 -0.6743 H 0 0 0 0 0 0 4.6585 5.1995 -2.8254 H 0 0 0 0 0 0 3.6084 5.9218 -4.0463 H 0 0 0 0 0 0 1.5715 11.8349 -0.2031 H 0 0 0 0 0 0 1.0332 10.2064 0.2068 H 0 0 0 0 0 0 1.9358 11.1563 1.3832 H 0 0 0 0 0 0 6.3117 11.1018 1.9678 H 0 0 0 0 0 0 5.7081 12.6410 2.5747 H 0 0 0 0 0 0 4.6905 11.2050 2.6438 H 0 0 0 0 0 0 5.5308 12.8212 -0.9644 H 0 0 0 0 0 0 7.0397 10.3952 -1.9173 H 0 0 0 0 0 0 7.2264 10.5678 -0.1698 H 0 0 0 0 0 0 7.2141 8.9665 -0.8927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03543923 > 22_R_25_17_24_23 > -12.8487 > 9.54457e-05 > 1 > 22_R_25_17_24_23 > 22_R_25_17_24_23 > ZINC03543923-613 $$$$ ZINC03543924 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.4752 9.5970 1.0347 C 0 0 0 0 0 0 -0.2164 11.0372 0.6189 C 0 0 0 0 0 0 -1.2663 11.9756 0.7119 C 0 0 0 0 0 0 -1.0587 13.3155 0.3360 C 0 0 0 0 0 0 0.2012 13.7265 -0.1316 C 0 0 0 0 0 0 1.2541 12.7980 -0.2282 C 0 0 0 0 0 0 1.0544 11.4438 0.1383 C 0 0 0 0 0 0 2.0815 10.4618 0.0786 N 0 0 0 0 0 0 3.2495 10.4577 -0.5890 C 0 0 0 0 0 0 3.6713 11.3864 -1.2728 O 0 0 0 0 0 0 4.0760 9.1784 -0.4559 C 0 0 0 0 0 0 3.1832 8.0724 -0.3690 O 0 0 0 0 0 0 3.5791 6.9214 0.1969 C 0 0 0 0 0 0 4.7004 6.7244 0.6612 O 0 0 0 0 0 0 2.4916 5.9388 0.2591 C 0 0 0 0 0 0 2.3443 4.7371 0.9069 C 0 0 0 0 0 0 1.0241 4.2464 0.6154 C 0 0 0 0 0 0 0.4266 5.1463 -0.2336 C 0 0 0 0 0 0 1.3273 6.1642 -0.4381 N 0 0 0 0 0 0 1.1850 6.9676 -1.0336 H 0 0 0 0 0 0 -0.9169 5.1637 -0.8868 C 0 0 0 0 0 0 0.4194 2.9574 1.1383 C 0 0 2 0 0 0 0.8721 2.7401 2.1063 H 0 0 0 0 0 0 0.6866 1.7943 0.1787 C 0 0 0 0 0 0 -0.9751 3.0509 1.3455 O 0 0 0 0 0 0 3.3752 4.0627 1.7812 C 0 0 0 0 0 0 0.4003 15.0182 -0.4839 F 0 0 0 0 0 0 0.1653 9.3169 1.8716 H 0 0 0 0 0 0 -1.5097 9.4526 1.3480 H 0 0 0 0 0 0 -0.2841 8.9155 0.2053 H 0 0 0 0 0 0 -2.2392 11.6754 1.0733 H 0 0 0 0 0 0 -1.8621 14.0337 0.4081 H 0 0 0 0 0 0 2.2083 13.1577 -0.5807 H 0 0 0 0 0 0 1.8794 9.5910 0.5445 H 0 0 0 0 0 0 4.7044 9.2752 0.4318 H 0 0 0 0 0 0 4.7317 9.0611 -1.3198 H 0 0 0 0 0 0 -1.6915 5.4112 -0.1605 H 0 0 0 0 0 0 -0.9644 5.8903 -1.6976 H 0 0 0 0 0 0 -1.1550 4.1839 -1.3011 H 0 0 0 0 0 0 0.2336 1.9781 -0.7961 H 0 0 0 0 0 0 1.7575 1.6622 0.0219 H 0 0 0 0 0 0 0.2908 0.8547 0.5636 H 0 0 0 0 0 0 -1.2675 2.2626 1.7745 H 0 0 0 0 0 0 4.3761 4.1909 1.3689 H 0 0 0 0 0 0 3.3591 4.4931 2.7824 H 0 0 0 0 0 0 3.1909 2.9922 1.8609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03543924 > 22_S_25_17_24_23 > -11.6352 > 9.44856e-05 > 1 > 22_S_25_17_24_23 > 22_S_25_17_24_23 > ZINC03543924-614 $$$$ ZINC03543925 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 1.1109 0.4049 1.2494 C 0 0 0 0 0 0 -0.0535 1.1751 0.6600 C 0 0 0 0 0 0 -1.2133 1.4154 1.4237 C 0 0 0 0 0 0 -2.2901 2.1321 0.8670 C 0 0 0 0 0 0 -2.2217 2.6223 -0.4552 C 0 0 0 0 0 0 -1.0551 2.3710 -1.2196 C 0 0 0 0 0 0 0.0213 1.6537 -0.6632 C 0 0 0 0 0 0 1.1301 1.4198 -1.4048 F 0 0 0 0 0 0 -3.3598 3.3255 -0.9405 N 0 0 0 0 0 0 -3.5213 4.0477 -2.0648 C 0 0 0 0 0 0 -2.6433 4.2513 -2.8987 O 0 0 0 0 0 0 -4.9049 4.6656 -2.2666 C 0 0 0 0 0 0 -5.8921 3.7799 -1.7496 O 0 0 0 0 0 0 -7.1589 4.2079 -1.6110 C 0 0 0 0 0 0 -7.5341 5.3505 -1.8684 O 0 0 0 0 0 0 -8.0459 3.1695 -1.0743 C 0 0 0 0 0 0 -9.3446 3.1831 -0.6281 C 0 0 0 0 0 0 -9.6685 1.8509 -0.1935 C 0 0 0 0 0 0 -8.5675 1.0622 -0.4247 C 0 0 0 0 0 0 -7.5940 1.8760 -0.9541 N 0 0 0 0 0 0 -6.6711 1.5816 -1.2396 H 0 0 0 0 0 0 -8.3166 -0.3934 -0.2008 C 0 0 0 0 0 0 -10.9954 1.4048 0.3909 C 0 0 1 0 0 0 -11.4395 2.2560 0.9082 H 0 0 0 0 0 0 -11.9470 0.9229 -0.7078 C 0 0 0 0 0 0 -10.8571 0.3697 1.3425 O 0 0 0 0 0 0 -10.2607 4.3837 -0.5894 C 0 0 0 0 0 0 1.3003 -0.4951 0.6637 H 0 0 0 0 0 0 2.0128 1.0175 1.2321 H 0 0 0 0 0 0 0.9182 0.1086 2.2805 H 0 0 0 0 0 0 -1.2828 1.0519 2.4387 H 0 0 0 0 0 0 -3.1686 2.3040 1.4724 H 0 0 0 0 0 0 -0.9543 2.7091 -2.2390 H 0 0 0 0 0 0 -4.1808 3.2980 -0.3555 H 0 0 0 0 0 0 -4.9263 5.6307 -1.7565 H 0 0 0 0 0 0 -5.0801 4.8444 -3.3289 H 0 0 0 0 0 0 -9.1646 -0.9862 -0.5440 H 0 0 0 0 0 0 -7.4300 -0.7386 -0.7323 H 0 0 0 0 0 0 -8.1795 -0.5983 0.8611 H 0 0 0 0 0 0 -12.1139 1.7085 -1.4453 H 0 0 0 0 0 0 -11.5333 0.0624 -1.2347 H 0 0 0 0 0 0 -12.9180 0.6372 -0.3040 H 0 0 0 0 0 0 -11.6958 0.2231 1.7498 H 0 0 0 0 0 0 -11.3072 4.0870 -0.5363 H 0 0 0 0 0 0 -10.0315 5.0037 0.2772 H 0 0 0 0 0 0 -10.1392 4.9907 -1.4867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 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 27 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03543925 > 23_R_26_18_25_24 > -8.09835 > 7.59605e-05 > 1 > 23_R_26_18_25_24 > 23_R_26_18_25_24 > ZINC03543925-615 $$$$ ZINC03543926 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 9.5599 -2.9021 -9.2136 C 0 0 0 0 0 0 8.3048 -2.1233 -8.8754 C 0 0 0 0 0 0 8.3139 -1.1638 -7.8427 C 0 0 0 0 0 0 7.1426 -0.4448 -7.5357 C 0 0 0 0 0 0 5.9483 -0.6814 -8.2489 C 0 0 0 0 0 0 5.9475 -1.6390 -9.2925 C 0 0 0 0 0 0 7.1189 -2.3567 -9.6005 C 0 0 0 0 0 0 7.1065 -3.2697 -10.6008 F 0 0 0 0 0 0 4.8148 0.0969 -7.8897 N 0 0 0 0 0 0 3.5098 -0.1390 -8.1119 C 0 0 0 0 0 0 3.0727 -1.1249 -8.7008 O 0 0 0 0 0 0 2.5237 0.9098 -7.5744 C 0 0 0 0 0 0 2.3767 0.8051 -6.1578 O 0 0 0 0 0 0 3.3110 1.3090 -5.3207 C 0 0 0 0 0 0 4.3308 1.8891 -5.6992 O 0 0 0 0 0 0 2.9891 1.0875 -3.9071 C 0 0 0 0 0 0 3.6203 1.4213 -2.7336 C 0 0 0 0 0 0 2.8034 0.9425 -1.6519 C 0 0 0 0 0 0 1.7177 0.3051 -2.2026 C 0 0 0 0 0 0 1.8428 0.4088 -3.5679 N 0 0 0 0 0 0 1.2005 0.0366 -4.2550 H 0 0 0 0 0 0 0.5534 -0.4065 -1.5921 C 0 0 0 0 0 0 3.0965 1.1060 -0.1746 C 0 0 2 0 0 0 3.7498 1.9692 -0.0444 H 0 0 0 0 0 0 3.7787 -0.1340 0.4085 C 0 0 0 0 0 0 1.9261 1.3625 0.5652 O 0 0 0 0 0 0 4.9305 2.1617 -2.5995 C 0 0 0 0 0 0 9.8561 -2.7067 -10.2446 H 0 0 0 0 0 0 10.3901 -2.6322 -8.5610 H 0 0 0 0 0 0 9.3766 -3.9720 -9.1096 H 0 0 0 0 0 0 9.2175 -0.9743 -7.2817 H 0 0 0 0 0 0 7.1694 0.2863 -6.7398 H 0 0 0 0 0 0 5.0634 -1.8389 -9.8783 H 0 0 0 0 0 0 4.9969 0.8975 -7.2949 H 0 0 0 0 0 0 1.5477 0.7426 -8.0309 H 0 0 0 0 0 0 2.8350 1.9125 -7.8738 H 0 0 0 0 0 0 -0.2399 0.2967 -1.3387 H 0 0 0 0 0 0 0.1417 -1.1549 -2.2693 H 0 0 0 0 0 0 0.8478 -0.9183 -0.6755 H 0 0 0 0 0 0 3.1449 -1.0157 0.3145 H 0 0 0 0 0 0 4.7146 -0.3419 -0.1104 H 0 0 0 0 0 0 4.0066 0.0031 1.4655 H 0 0 0 0 0 0 1.4648 2.0539 0.1148 H 0 0 0 0 0 0 5.4240 1.9249 -1.6576 H 0 0 0 0 0 0 5.6165 1.8892 -3.4013 H 0 0 0 0 0 0 4.7617 3.2377 -2.6425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 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 27 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03543926 > 23_S_26_18_25_24 > -14.0937 > 8.78051e-05 > 1 > 23_S_26_18_25_24 > 23_S_26_18_25_24 > ZINC03543926-616 $$$$ ZINC03544217 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 7.8293 1.2502 -0.6601 C 0 0 0 0 0 0 6.8073 2.3607 -0.7275 C 0 0 0 0 0 0 7.0346 3.7466 -0.4175 C 0 0 0 0 0 0 5.8544 4.4165 -0.6320 C 0 0 0 0 0 0 4.9283 3.4818 -1.0307 N 0 0 0 0 0 0 3.9668 3.6720 -1.2738 H 0 0 0 0 0 0 5.4877 2.2264 -1.0835 C 0 0 0 0 0 0 4.6675 1.0754 -1.4778 C 0 0 0 0 0 0 5.1285 -0.0477 -1.6742 O 0 0 0 0 0 0 3.3607 1.3799 -1.5602 O 0 0 0 0 0 0 2.4285 0.3731 -1.9392 C 0 0 0 0 0 0 1.0093 0.8839 -1.6911 C 0 0 0 0 0 0 0.1050 0.5403 -2.4479 O 0 0 0 0 0 0 0.8523 1.6789 -0.6162 N 0 0 0 0 0 0 -0.3105 2.3183 -0.1058 C 0 0 0 0 0 0 -1.5462 2.3885 -0.7960 C 0 0 0 0 0 0 -2.6460 3.0531 -0.2190 C 0 0 0 0 0 0 -2.5245 3.6565 1.0457 C 0 0 0 0 0 0 -1.2996 3.5972 1.7345 C 0 0 0 0 0 0 -0.1981 2.9334 1.1603 C 0 0 0 0 0 0 -3.8720 4.4704 1.7492 Cl 0 0 0 0 0 0 5.4864 5.8586 -0.5018 C 0 0 0 0 0 0 8.3486 4.3508 0.0403 C 0 0 1 0 0 0 8.8988 3.5858 0.5891 H 0 0 0 0 0 0 9.1839 4.8217 -1.1537 C 0 0 0 0 0 0 8.1748 5.4442 0.9181 O 0 0 0 0 0 0 8.8457 1.6389 -0.7016 H 0 0 0 0 0 0 7.7111 0.6862 0.2652 H 0 0 0 0 0 0 7.7085 0.5633 -1.4979 H 0 0 0 0 0 0 2.5692 -0.5413 -1.3593 H 0 0 0 0 0 0 2.5540 0.1230 -2.9941 H 0 0 0 0 0 0 1.7031 1.8255 -0.0950 H 0 0 0 0 0 0 -1.6813 1.9471 -1.7715 H 0 0 0 0 0 0 -3.5854 3.1013 -0.7498 H 0 0 0 0 0 0 -1.2073 4.0624 2.7050 H 0 0 0 0 0 0 0.7323 2.9002 1.7084 H 0 0 0 0 0 0 6.2547 6.4922 -0.9452 H 0 0 0 0 0 0 4.5415 6.0823 -0.9964 H 0 0 0 0 0 0 5.3962 6.1363 0.5486 H 0 0 0 0 0 0 9.3764 3.9960 -1.8393 H 0 0 0 0 0 0 8.6625 5.5979 -1.7148 H 0 0 0 0 0 0 10.1477 5.2215 -0.8393 H 0 0 0 0 0 0 9.0198 5.6945 1.2559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03544217 > 23_R_26_3_25_24 > -12.073 > 7.94036e-05 > 1 > 23_R_26_3_25_24 > 23_R_26_3_25_24 > ZINC03544217-617 $$$$ ZINC03544218 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 3.1697 3.5810 1.7359 C 0 0 0 0 0 0 2.1951 4.3149 0.8450 C 0 0 0 0 0 0 0.9751 3.7839 0.2990 C 0 0 0 0 0 0 0.4046 4.7684 -0.4710 C 0 0 0 0 0 0 1.2212 5.8711 -0.3836 N 0 0 0 0 0 0 1.0719 6.7531 -0.8520 H 0 0 0 0 0 0 2.3076 5.6162 0.4205 C 0 0 0 0 0 0 3.3045 6.6661 0.6588 C 0 0 0 0 0 0 4.3625 6.4711 1.2546 O 0 0 0 0 0 0 2.9125 7.8630 0.1887 O 0 0 0 0 0 0 3.7713 8.9889 0.3337 C 0 0 0 0 0 0 2.9981 10.2591 -0.0203 C 0 0 0 0 0 0 3.5867 11.1909 -0.5622 O 0 0 0 0 0 0 1.6954 10.2660 0.3194 N 0 0 0 0 0 0 0.7021 11.2668 0.1379 C 0 0 0 0 0 0 -0.5364 11.0630 0.7848 C 0 0 0 0 0 0 -1.5785 12.0007 0.6488 C 0 0 0 0 0 0 -1.3938 13.1505 -0.1403 C 0 0 0 0 0 0 -0.1667 13.3602 -0.7949 C 0 0 0 0 0 0 0.8774 12.4241 -0.6608 C 0 0 0 0 0 0 -2.6706 14.2973 -0.3070 Cl 0 0 0 0 0 0 -0.8424 4.7968 -1.2932 C 0 0 0 0 0 0 0.4378 2.3828 0.5216 C 0 0 2 0 0 0 0.7729 2.0447 1.5026 H 0 0 0 0 0 0 0.9506 1.4192 -0.5524 C 0 0 0 0 0 0 -0.9741 2.3297 0.5266 O 0 0 0 0 0 0 4.1975 3.8277 1.4690 H 0 0 0 0 0 0 3.0100 3.8595 2.7775 H 0 0 0 0 0 0 3.0599 2.5013 1.6450 H 0 0 0 0 0 0 4.1360 9.0847 1.3583 H 0 0 0 0 0 0 4.6379 8.8871 -0.3220 H 0 0 0 0 0 0 1.3957 9.4238 0.7863 H 0 0 0 0 0 0 -0.7012 10.1878 1.3964 H 0 0 0 0 0 0 -2.5219 11.8402 1.1495 H 0 0 0 0 0 0 -0.0257 14.2411 -1.4037 H 0 0 0 0 0 0 1.7987 12.6203 -1.1875 H 0 0 0 0 0 0 -1.7217 4.8575 -0.6514 H 0 0 0 0 0 0 -0.8590 5.6460 -1.9760 H 0 0 0 0 0 0 -0.9308 3.8874 -1.8878 H 0 0 0 0 0 0 0.6031 0.4009 -0.3800 H 0 0 0 0 0 0 0.6191 1.7263 -1.5449 H 0 0 0 0 0 0 2.0408 1.3990 -0.5636 H 0 0 0 0 0 0 -1.2404 1.4623 0.7864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03544218 > 23_S_26_3_25_24 > -12.0734 > 7.06444e-05 > 1 > 23_S_26_3_25_24 > 23_S_26_3_25_24 > ZINC03544218-618 $$$$ ZINC03544241 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.7338 -0.4230 1.9632 C 0 0 0 0 0 0 0.4278 1.0308 1.6855 C 0 0 0 0 0 0 -0.8281 1.5837 1.2478 C 0 0 0 0 0 0 -0.6575 2.9382 1.1057 C 0 0 0 0 0 0 0.6429 3.2188 1.4532 N 0 0 0 0 0 0 1.0852 4.1303 1.4584 H 0 0 0 0 0 0 1.3133 2.0730 1.8100 C 0 0 0 0 0 0 2.7195 2.1566 2.2208 C 0 0 0 0 0 0 3.3825 1.1831 2.5786 O 0 0 0 0 0 0 3.1936 3.4076 2.1610 O 0 0 0 0 0 0 4.5375 3.6712 2.5320 C 0 0 0 0 0 0 4.8292 5.1661 2.3746 C 0 0 0 0 0 0 3.9173 5.9507 2.1126 O 0 0 0 0 0 0 6.1130 5.5226 2.5430 N 0 0 0 0 0 0 6.7307 6.8001 2.4707 C 0 0 0 0 0 0 6.0595 8.0155 2.1879 C 0 0 0 0 0 0 6.7792 9.2263 2.1421 C 0 0 0 0 0 0 8.1676 9.2358 2.3767 C 0 0 0 0 0 0 8.8384 8.0304 2.6581 C 0 0 0 0 0 0 8.1209 6.8207 2.7041 C 0 0 0 0 0 0 8.7675 5.6605 2.9751 F 0 0 0 0 0 0 -1.5917 4.0214 0.6755 C 0 0 0 0 0 0 -2.1201 0.8394 0.9841 C 0 0 1 0 0 0 -2.9358 1.5635 0.9839 H 0 0 0 0 0 0 -2.1024 0.1173 -0.3659 C 0 0 0 0 0 0 -2.3993 -0.0939 1.9993 O 0 0 0 0 0 0 1.7037 -0.6966 1.5479 H 0 0 0 0 0 0 0.7581 -0.6034 3.0377 H 0 0 0 0 0 0 -0.0100 -1.0847 1.5222 H 0 0 0 0 0 0 4.7090 3.3813 3.5703 H 0 0 0 0 0 0 5.2224 3.1001 1.9021 H 0 0 0 0 0 0 6.7575 4.7747 2.7549 H 0 0 0 0 0 0 4.9972 8.0518 2.0023 H 0 0 0 0 0 0 6.2612 10.1500 1.9259 H 0 0 0 0 0 0 8.7169 10.1657 2.3410 H 0 0 0 0 0 0 9.9030 8.0291 2.8391 H 0 0 0 0 0 0 -2.3566 4.1944 1.4329 H 0 0 0 0 0 0 -1.0658 4.9619 0.5085 H 0 0 0 0 0 0 -2.0930 3.7521 -0.2544 H 0 0 0 0 0 0 -1.3088 -0.6281 -0.4104 H 0 0 0 0 0 0 -3.0486 -0.3911 -0.5512 H 0 0 0 0 0 0 -1.9380 0.8232 -1.1800 H 0 0 0 0 0 0 -2.1842 0.3254 2.8192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03544241 > 23_R_26_3_25_24 > -15.1522 > 0.000171416 > 1 > 23_R_26_3_25_24 > 23_R_26_3_25_24 > ZINC03544241-619 $$$$ ZINC03544242 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 3.5612 3.4832 1.1156 C 0 0 0 0 0 0 2.3515 4.2963 0.7185 C 0 0 0 0 0 0 1.0059 3.8078 0.5791 C 0 0 0 0 0 0 0.2223 4.8656 0.1862 C 0 0 0 0 0 0 1.0418 5.9665 0.1074 N 0 0 0 0 0 0 0.7468 6.8948 -0.1575 H 0 0 0 0 0 0 2.3377 5.6403 0.4357 C 0 0 0 0 0 0 3.3830 6.6713 0.4291 C 0 0 0 0 0 0 4.5654 6.4342 0.6722 O 0 0 0 0 0 0 2.9038 7.8949 0.1458 O 0 0 0 0 0 0 3.8004 9.0024 0.1008 C 0 0 0 0 0 0 3.0172 10.2887 -0.1717 C 0 0 0 0 0 0 3.6019 11.2702 -0.6231 O 0 0 0 0 0 0 1.7070 10.2526 0.1189 N 0 0 0 0 0 0 0.6960 11.2265 -0.0758 C 0 0 0 0 0 0 0.9395 12.6020 -0.3054 C 0 0 0 0 0 0 -0.1417 13.4901 -0.4731 C 0 0 0 0 0 0 -1.4662 13.0148 -0.4079 C 0 0 0 0 0 0 -1.7105 11.6480 -0.1720 C 0 0 0 0 0 0 -0.6318 10.7598 -0.0049 C 0 0 0 0 0 0 -0.8646 9.4428 0.2213 F 0 0 0 0 0 0 -1.2350 4.9698 -0.1257 C 0 0 0 0 0 0 0.5520 2.3784 0.8081 C 0 0 2 0 0 0 1.1954 1.9391 1.5711 H 0 0 0 0 0 0 0.6524 1.5561 -0.4799 C 0 0 0 0 0 0 -0.7747 2.2900 1.2858 O 0 0 0 0 0 0 4.4296 3.7708 0.5226 H 0 0 0 0 0 0 3.7952 3.6481 2.1673 H 0 0 0 0 0 0 3.3976 2.4180 0.9597 H 0 0 0 0 0 0 4.3326 9.1109 1.0476 H 0 0 0 0 0 0 4.5428 8.8591 -0.6867 H 0 0 0 0 0 0 1.3757 9.3558 0.4431 H 0 0 0 0 0 0 1.9431 12.9979 -0.3511 H 0 0 0 0 0 0 0.0485 14.5392 -0.6502 H 0 0 0 0 0 0 -2.2934 13.6981 -0.5366 H 0 0 0 0 0 0 -2.7233 11.2772 -0.1186 H 0 0 0 0 0 0 -1.8255 4.9161 0.7891 H 0 0 0 0 0 0 -1.4755 5.9051 -0.6310 H 0 0 0 0 0 0 -1.5494 4.1489 -0.7704 H 0 0 0 0 0 0 1.6731 1.5629 -0.8635 H 0 0 0 0 0 0 0.3668 0.5170 -0.3186 H 0 0 0 0 0 0 0.0081 1.9674 -1.2576 H 0 0 0 0 0 0 -0.9472 1.3943 1.5275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03544242 > 23_S_26_3_25_24 > -15.0686 > 0.000107394 > 1 > 23_S_26_3_25_24 > 23_S_26_3_25_24 > ZINC03544242-620 $$$$ ZINC03544257 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.3914 -0.3746 1.5816 C 0 0 0 0 0 0 2.9186 0.7385 0.7067 C 0 0 0 0 0 0 2.1466 1.5463 -0.1983 C 0 0 0 0 0 0 3.0054 2.4460 -0.7814 C 0 0 0 0 0 0 4.2595 2.1925 -0.2769 N 0 0 0 0 0 0 5.1004 2.6880 -0.5365 H 0 0 0 0 0 0 4.2252 1.1549 0.6265 C 0 0 0 0 0 0 5.4557 0.7005 1.2865 C 0 0 0 0 0 0 5.4875 -0.2565 2.0591 O 0 0 0 0 0 0 6.5317 1.4432 0.9675 O 0 0 0 0 0 0 7.7983 1.0955 1.5250 C 0 0 0 0 0 0 8.8599 2.1049 1.0831 C 0 0 0 0 0 0 10.0477 1.7960 1.1327 O 0 0 0 0 0 0 8.4035 3.2967 0.6680 N 0 0 0 0 0 0 9.1024 4.4122 0.1393 C 0 0 0 0 0 0 10.4902 4.6355 0.3077 C 0 0 0 0 0 0 11.0924 5.7838 -0.2437 C 0 0 0 0 0 0 10.3171 6.7167 -0.9591 C 0 0 0 0 0 0 8.9349 6.5022 -1.1212 C 0 0 0 0 0 0 8.3316 5.3555 -0.5715 C 0 0 0 0 0 0 6.3461 5.0504 -0.8074 Br 0 0 0 0 0 0 2.7832 3.5323 -1.7827 C 0 0 0 0 0 0 0.6539 1.4272 -0.4419 C 0 0 1 0 0 0 0.3707 0.3848 -0.2926 H 0 0 0 0 0 0 -0.1340 2.3143 0.5263 C 0 0 0 0 0 0 0.2795 1.7717 -1.7600 O 0 0 0 0 0 0 2.6056 -1.3419 1.1269 H 0 0 0 0 0 0 2.8616 -0.3472 2.5647 H 0 0 0 0 0 0 1.3159 -0.2925 1.7313 H 0 0 0 0 0 0 7.7552 1.0918 2.6157 H 0 0 0 0 0 0 8.0957 0.0971 1.1987 H 0 0 0 0 0 0 7.3960 3.3651 0.6412 H 0 0 0 0 0 0 11.1100 3.9445 0.8596 H 0 0 0 0 0 0 12.1530 5.9477 -0.1142 H 0 0 0 0 0 0 10.7818 7.5965 -1.3810 H 0 0 0 0 0 0 8.3347 7.2151 -1.6669 H 0 0 0 0 0 0 1.9038 4.1210 -1.5215 H 0 0 0 0 0 0 3.6336 4.2104 -1.8428 H 0 0 0 0 0 0 2.6152 3.1094 -2.7733 H 0 0 0 0 0 0 -1.2095 2.2070 0.3875 H 0 0 0 0 0 0 0.0937 2.0541 1.5604 H 0 0 0 0 0 0 0.1217 3.3655 0.3896 H 0 0 0 0 0 0 -0.6297 1.5499 -1.8811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03544257 > 23_R_26_3_25_24 > -15.821 > 9.26233e-05 > 1 > 23_R_26_3_25_24 > 23_R_26_3_25_24 > ZINC03544257-621 $$$$ ZINC03544258 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.9548 3.5985 -1.6130 C 0 0 0 0 0 0 2.7720 2.1469 -1.9888 C 0 0 0 0 0 0 2.0331 1.1646 -1.2429 C 0 0 0 0 0 0 2.1328 -0.0296 -1.9161 C 0 0 0 0 0 0 2.8812 0.2093 -3.0446 N 0 0 0 0 0 0 3.1300 -0.4675 -3.7561 H 0 0 0 0 0 0 3.2745 1.5253 -3.1057 C 0 0 0 0 0 0 4.0804 1.9858 -4.2424 C 0 0 0 0 0 0 4.4338 3.1550 -4.3954 O 0 0 0 0 0 0 4.3873 0.9918 -5.0861 O 0 0 0 0 0 0 5.1479 1.2662 -6.2519 C 0 0 0 0 0 0 5.3661 -0.0319 -7.0334 C 0 0 0 0 0 0 4.6439 -1.0062 -6.8243 O 0 0 0 0 0 0 6.3716 -0.0080 -7.9238 N 0 0 0 0 0 0 6.8499 -1.0194 -8.8022 C 0 0 0 0 0 0 6.2649 -2.3012 -8.9547 C 0 0 0 0 0 0 6.8186 -3.2304 -9.8575 C 0 0 0 0 0 0 7.9554 -2.8922 -10.6157 C 0 0 0 0 0 0 8.5393 -1.6197 -10.4709 C 0 0 0 0 0 0 7.9878 -0.6900 -9.5695 C 0 0 0 0 0 0 8.8354 1.1356 -9.3744 Br 0 0 0 0 0 0 1.6012 -1.3960 -1.6261 C 0 0 0 0 0 0 1.2870 1.4082 0.0523 C 0 0 2 0 0 0 1.0388 2.4682 0.1139 H 0 0 0 0 0 0 2.1245 1.0156 1.2719 C 0 0 0 0 0 0 0.0717 0.6983 0.0958 O 0 0 0 0 0 0 2.8984 3.7366 -0.5339 H 0 0 0 0 0 0 3.9285 3.9660 -1.9369 H 0 0 0 0 0 0 2.1842 4.2093 -2.0833 H 0 0 0 0 0 0 4.6240 1.9806 -6.8895 H 0 0 0 0 0 0 6.1130 1.6984 -5.9799 H 0 0 0 0 0 0 6.8899 0.8577 -7.9745 H 0 0 0 0 0 0 5.3917 -2.6013 -8.3962 H 0 0 0 0 0 0 6.3665 -4.2062 -9.9670 H 0 0 0 0 0 0 8.3780 -3.6071 -11.3074 H 0 0 0 0 0 0 9.4108 -1.3530 -11.0502 H 0 0 0 0 0 0 0.5823 -1.5011 -1.9984 H 0 0 0 0 0 0 2.2140 -2.1695 -2.0892 H 0 0 0 0 0 0 1.5840 -1.5869 -0.5528 H 0 0 0 0 0 0 2.3761 -0.0447 1.2545 H 0 0 0 0 0 0 3.0583 1.5774 1.2978 H 0 0 0 0 0 0 1.5877 1.2173 2.1989 H 0 0 0 0 0 0 -0.3604 0.8515 -0.7311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03544258 > 23_S_26_3_25_24 > -15.1304 > 7.22697e-05 > 1 > 23_S_26_3_25_24 > 23_S_26_3_25_24 > ZINC03544258-622 $$$$ ZINC03545071 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.3394 10.0812 -5.2502 C 0 0 0 0 0 0 -1.6426 11.0216 -4.2586 C 0 0 0 0 0 0 -2.6164 11.6396 -3.2632 C 0 0 0 0 0 0 -3.1652 12.9068 -3.5554 C 0 0 0 0 0 0 -4.0640 13.5210 -2.6640 C 0 0 0 0 0 0 -4.4237 12.8667 -1.4725 C 0 0 0 0 0 0 -3.8854 11.6011 -1.1752 C 0 0 0 0 0 0 -2.9751 10.9789 -2.0592 C 0 0 0 0 0 0 -2.4817 9.7510 -1.7986 N 0 0 0 0 0 0 -1.9896 9.1101 -0.6875 C 0 0 0 0 0 0 -1.4307 7.9482 -0.9637 N 0 0 0 0 0 0 -0.9615 7.3470 0.1260 C 0 0 0 0 0 0 -1.0035 7.7916 1.3782 N 0 0 0 0 0 0 -1.5844 8.9677 1.4559 C 0 0 0 0 0 0 -2.1092 9.6960 0.4952 N 0 0 0 0 0 0 -1.6559 9.4962 2.7046 N 0 0 0 0 0 0 -0.3578 5.9768 -0.0758 C 0 0 0 0 0 0 -1.6657 4.7200 0.0460 S 0 0 0 0 0 0 -0.6794 3.2939 -0.2371 C 0 0 0 0 0 0 0.6373 3.3047 -0.4789 N 0 0 0 0 0 0 1.0018 1.9843 -0.6409 N 0 0 0 0 0 0 -0.1309 1.3028 -0.4811 C 0 0 0 0 0 0 -1.2118 2.0567 -0.2281 N 0 0 0 0 0 0 -2.5829 1.6419 -0.0056 C 0 0 0 0 0 0 -1.6231 9.6573 -5.9543 H 0 0 0 0 0 0 -2.8316 9.2547 -4.7372 H 0 0 0 0 0 0 -3.0976 10.6128 -5.8260 H 0 0 0 0 0 0 -1.1406 11.8198 -4.8066 H 0 0 0 0 0 0 -0.8500 10.4944 -3.7263 H 0 0 0 0 0 0 -2.8969 13.4155 -4.4697 H 0 0 0 0 0 0 -4.4779 14.4920 -2.8947 H 0 0 0 0 0 0 -5.1151 13.3314 -0.7854 H 0 0 0 0 0 0 -4.1811 11.1093 -0.2602 H 0 0 0 0 0 0 -2.2317 9.2408 -2.6273 H 0 0 0 0 0 0 -1.4932 8.8670 3.4720 H 0 0 0 0 0 0 -2.2871 10.2692 2.8305 H 0 0 0 0 0 0 0.4094 5.7926 0.6774 H 0 0 0 0 0 0 0.1224 5.9245 -1.0537 H 0 0 0 0 0 0 -0.1695 0.2253 -0.5514 H 0 0 0 0 0 0 -2.9083 1.9672 0.9830 H 0 0 0 0 0 0 -3.2290 2.0930 -0.7594 H 0 0 0 0 0 0 -2.6650 0.5566 -0.0689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03545071 > -225.421 > 7.38922e-05 > 1 > ZINC03545071-623 $$$$ ZINC03546390 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 9.2370 0.0134 -3.3931 C 0 0 0 0 0 0 9.6007 0.7175 -2.1059 C 0 0 0 0 0 0 10.6795 1.6501 -1.9050 C 0 0 0 0 0 0 10.6552 2.0337 -0.5875 C 0 0 0 0 0 0 9.5997 1.3796 0.0032 N 0 0 0 0 0 0 9.3108 1.4565 0.9696 H 0 0 0 0 0 0 8.9489 0.5796 -0.9051 C 0 0 0 0 0 0 7.7835 -0.2030 -0.4815 C 0 0 0 0 0 0 7.1214 -0.9011 -1.2521 O 0 0 0 0 0 0 7.5117 -0.0659 0.8383 O 0 0 0 0 0 0 6.4031 -0.7358 1.4413 C 0 0 1 0 0 0 6.3179 -1.7535 1.0538 H 0 0 0 0 0 0 6.6877 -0.8406 2.9496 C 0 0 0 0 0 0 5.0881 0.0145 1.1356 C 0 0 0 0 0 0 4.5704 0.7196 2.0008 O 0 0 0 0 0 0 4.5881 -0.1561 -0.1006 N 0 0 0 0 0 0 3.4185 0.3922 -0.6895 C 0 0 0 0 0 0 2.3190 0.8820 0.0561 C 0 0 0 0 0 0 1.1849 1.3933 -0.6046 C 0 0 0 0 0 0 1.1344 1.4138 -2.0111 C 0 0 0 0 0 0 2.2194 0.9180 -2.7581 C 0 0 0 0 0 0 3.3541 0.4063 -2.0994 C 0 0 0 0 0 0 11.5231 2.9644 0.1950 C 0 0 0 0 0 0 11.6754 2.1420 -2.9345 C 0 0 1 0 0 0 12.1396 3.0519 -2.5520 H 0 0 0 0 0 0 12.7719 1.1101 -3.2121 C 0 0 0 0 0 0 11.0470 2.4800 -4.1472 O 0 0 0 0 0 0 8.3583 0.4775 -3.8402 H 0 0 0 0 0 0 10.0484 0.0512 -4.1182 H 0 0 0 0 0 0 9.0135 -1.0369 -3.2063 H 0 0 0 0 0 0 5.8640 -1.3300 3.4707 H 0 0 0 0 0 0 7.5912 -1.4198 3.1386 H 0 0 0 0 0 0 6.8220 0.1449 3.3973 H 0 0 0 0 0 0 5.1948 -0.6732 -0.7261 H 0 0 0 0 0 0 2.3203 0.8703 1.1358 H 0 0 0 0 0 0 0.3520 1.7686 -0.0280 H 0 0 0 0 0 0 0.2635 1.8070 -2.5156 H 0 0 0 0 0 0 2.1820 0.9303 -3.8377 H 0 0 0 0 0 0 4.1784 0.0307 -2.6889 H 0 0 0 0 0 0 11.3539 3.9974 -0.1098 H 0 0 0 0 0 0 11.3263 2.8935 1.2650 H 0 0 0 0 0 0 12.5771 2.7349 0.0359 H 0 0 0 0 0 0 12.3585 0.1836 -3.6096 H 0 0 0 0 0 0 13.4940 1.4901 -3.9348 H 0 0 0 0 0 0 13.3128 0.8647 -2.2981 H 0 0 0 0 0 0 10.2662 2.9648 -3.9245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03546390 > 11_S_10_14_13_12 > 24_R_27_3_26_25 > -12.9313 > 4.42433e-05 > 1 > 11_S_10_14_13_12 > 24_R_27_3_26_25 > 11_S_10_14_13_12 > 24_R_27_3_26_25 > ZINC03546390-624 $$$$ ZINC03546391 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 8.5912 -0.5630 -2.7188 C 0 0 0 0 0 0 9.3465 0.4117 -1.8446 C 0 0 0 0 0 0 10.4802 1.2156 -2.2221 C 0 0 0 0 0 0 10.8375 1.9660 -1.1300 C 0 0 0 0 0 0 9.9743 1.6336 -0.1126 N 0 0 0 0 0 0 9.9724 2.0182 0.8230 H 0 0 0 0 0 0 9.0664 0.6899 -0.5293 C 0 0 0 0 0 0 8.0502 0.1951 0.4047 C 0 0 0 0 0 0 7.1881 -0.6286 0.0919 O 0 0 0 0 0 0 8.1594 0.7447 1.6378 O 0 0 0 0 0 0 7.2508 0.4025 2.6861 C 0 0 1 0 0 0 7.0411 -0.6694 2.6722 H 0 0 0 0 0 0 7.9439 0.7177 4.0230 C 0 0 0 0 0 0 5.9170 1.1624 2.5144 C 0 0 0 0 0 0 5.6710 2.1354 3.2261 O 0 0 0 0 0 0 5.0922 0.6942 1.5617 N 0 0 0 0 0 0 3.8169 1.1662 1.1543 C 0 0 0 0 0 0 2.9744 1.9578 1.9718 C 0 0 0 0 0 0 1.7126 2.3703 1.5010 C 0 0 0 0 0 0 1.2779 1.9919 0.2168 C 0 0 0 0 0 0 2.1060 1.1957 -0.5964 C 0 0 0 0 0 0 3.3678 0.7820 -0.1274 C 0 0 0 0 0 0 11.9165 2.9792 -0.9276 C 0 0 0 0 0 0 11.1756 1.2537 -3.5669 C 0 0 2 0 0 0 12.1528 1.7193 -3.4323 H 0 0 0 0 0 0 10.3852 2.0610 -4.6003 C 0 0 0 0 0 0 11.4032 -0.0397 -4.0719 O 0 0 0 0 0 0 7.5163 -0.4160 -2.6145 H 0 0 0 0 0 0 8.8376 -0.4402 -3.7723 H 0 0 0 0 0 0 8.8270 -1.5873 -2.4310 H 0 0 0 0 0 0 8.8532 0.1290 4.1416 H 0 0 0 0 0 0 8.2163 1.7718 4.0895 H 0 0 0 0 0 0 7.2898 0.4925 4.8661 H 0 0 0 0 0 0 5.4924 -0.0410 0.9906 H 0 0 0 0 0 0 3.2723 2.2560 2.9659 H 0 0 0 0 0 0 1.0777 2.9775 2.1297 H 0 0 0 0 0 0 0.3098 2.3102 -0.1425 H 0 0 0 0 0 0 1.7737 0.9020 -1.5816 H 0 0 0 0 0 0 3.9910 0.1721 -0.7659 H 0 0 0 0 0 0 12.8974 2.5033 -0.9252 H 0 0 0 0 0 0 11.9042 3.7207 -1.7269 H 0 0 0 0 0 0 11.7979 3.5094 0.0176 H 0 0 0 0 0 0 10.2363 3.0855 -4.2593 H 0 0 0 0 0 0 10.9122 2.1005 -5.5536 H 0 0 0 0 0 0 9.4020 1.6274 -4.7807 H 0 0 0 0 0 0 11.7143 -0.5643 -3.3494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03546391 > 11_S_10_14_13_12 > 24_S_27_3_26_25 > -12.8814 > 5.8581e-05 > 1 > 11_S_10_14_13_12 > 24_S_27_3_26_25 > 11_S_10_14_13_12 > 24_S_27_3_26_25 > ZINC03546391-625 $$$$ ZINC03546392 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 9.5962 0.1109 2.3864 C 0 0 0 0 0 0 9.7794 0.7485 1.0294 C 0 0 0 0 0 0 10.8001 1.6941 0.6649 C 0 0 0 0 0 0 10.6171 2.0082 -0.6603 C 0 0 0 0 0 0 9.5178 1.3042 -1.0924 N 0 0 0 0 0 0 9.1177 1.3366 -2.0203 H 0 0 0 0 0 0 8.9958 0.5374 -0.0784 C 0 0 0 0 0 0 7.8087 -0.2862 -0.3267 C 0 0 0 0 0 0 7.2579 -0.9582 0.5480 O 0 0 0 0 0 0 7.3836 -0.2218 -1.6112 O 0 0 0 0 0 0 6.2385 -0.9531 -2.0532 C 0 0 2 0 0 0 6.2300 -1.9504 -1.6079 H 0 0 0 0 0 0 6.3620 -1.1313 -3.5764 C 0 0 0 0 0 0 4.9387 -0.2263 -1.6427 C 0 0 0 0 0 0 4.2872 0.3872 -2.4871 O 0 0 0 0 0 0 4.5992 -0.3170 -0.3451 N 0 0 0 0 0 0 3.4866 0.2348 0.3428 C 0 0 0 0 0 0 2.2852 0.6290 -0.2945 C 0 0 0 0 0 0 1.2182 1.1504 0.4629 C 0 0 0 0 0 0 1.3367 1.2761 1.8598 C 0 0 0 0 0 0 2.5241 0.8757 2.5007 C 0 0 0 0 0 0 3.5920 0.3540 1.7452 C 0 0 0 0 0 0 11.3616 2.9147 -1.5852 C 0 0 0 0 0 0 11.8849 2.2267 1.5821 C 0 0 1 0 0 0 11.4903 2.2380 2.5986 H 0 0 0 0 0 0 13.1338 1.3420 1.5290 C 0 0 0 0 0 0 12.2685 3.5507 1.2727 O 0 0 0 0 0 0 10.5202 0.1277 2.9626 H 0 0 0 0 0 0 8.8272 0.6407 2.9485 H 0 0 0 0 0 0 9.2921 -0.9310 2.2860 H 0 0 0 0 0 0 7.2600 -1.6923 -3.8339 H 0 0 0 0 0 0 5.5050 -1.6726 -3.9787 H 0 0 0 0 0 0 6.4119 -0.1678 -4.0852 H 0 0 0 0 0 0 5.2986 -0.7643 0.2359 H 0 0 0 0 0 0 2.1569 0.5356 -1.3625 H 0 0 0 0 0 0 0.3068 1.4527 -0.0320 H 0 0 0 0 0 0 0.5170 1.6773 2.4384 H 0 0 0 0 0 0 2.6168 0.9694 3.5729 H 0 0 0 0 0 0 4.4970 0.0530 2.2535 H 0 0 0 0 0 0 12.4371 2.7726 -1.4793 H 0 0 0 0 0 0 11.1002 2.7334 -2.6275 H 0 0 0 0 0 0 11.1421 3.9576 -1.3554 H 0 0 0 0 0 0 13.5567 1.3226 0.5240 H 0 0 0 0 0 0 13.9057 1.6924 2.2138 H 0 0 0 0 0 0 12.8911 0.3146 1.8016 H 0 0 0 0 0 0 12.8423 3.8642 1.9531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03546392 > 11_R_10_14_13_12 > 24_R_27_3_26_25 > -10.9183 > 0.00016128 > 1 > 11_R_10_14_13_12 > 24_R_27_3_26_25 > 11_R_10_14_13_12 > 24_R_27_3_26_25 > ZINC03546392-626 $$$$ ZINC03546393 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 4.8941 2.4584 -1.8212 C 0 0 0 0 0 0 3.7437 1.6064 -2.3041 C 0 0 0 0 0 0 2.6979 1.0528 -1.4876 C 0 0 0 0 0 0 1.8713 0.3248 -2.3092 C 0 0 0 0 0 0 2.3688 0.4453 -3.5854 N 0 0 0 0 0 0 1.9832 0.0210 -4.4188 H 0 0 0 0 0 0 3.5015 1.2238 -3.6009 C 0 0 0 0 0 0 4.1889 1.4794 -4.8710 C 0 0 0 0 0 0 5.2192 2.1505 -4.9591 O 0 0 0 0 0 0 3.5730 0.8967 -5.9272 O 0 0 0 0 0 0 4.0937 1.0200 -7.2520 C 0 0 2 0 0 0 4.4500 2.0377 -7.4266 H 0 0 0 0 0 0 2.9354 0.7642 -8.2319 C 0 0 0 0 0 0 5.2751 0.0473 -7.4617 C 0 0 0 0 0 0 5.1083 -0.9890 -8.1034 O 0 0 0 0 0 0 6.4427 0.4122 -6.9043 N 0 0 0 0 0 0 7.6966 -0.2536 -6.9070 C 0 0 0 0 0 0 8.6236 0.1162 -5.9090 C 0 0 0 0 0 0 9.8957 -0.4857 -5.8564 C 0 0 0 0 0 0 10.2551 -1.4585 -6.8079 C 0 0 0 0 0 0 9.3415 -1.8252 -7.8140 C 0 0 0 0 0 0 8.0687 -1.2244 -7.8682 C 0 0 0 0 0 0 0.6473 -0.4892 -2.0382 C 0 0 0 0 0 0 2.5458 1.2347 0.0086 C 0 0 2 0 0 0 3.0604 2.1507 0.3003 H 0 0 0 0 0 0 3.1368 0.0561 0.7860 C 0 0 0 0 0 0 1.1964 1.3860 0.3819 O 0 0 0 0 0 0 5.1203 2.2607 -0.7740 H 0 0 0 0 0 0 5.7991 2.2515 -2.3920 H 0 0 0 0 0 0 4.6526 3.5156 -1.9311 H 0 0 0 0 0 0 3.2757 0.8276 -9.2661 H 0 0 0 0 0 0 2.5050 -0.2275 -8.0866 H 0 0 0 0 0 0 2.1399 1.4969 -8.0984 H 0 0 0 0 0 0 6.3824 1.2349 -6.3160 H 0 0 0 0 0 0 8.3641 0.8605 -5.1696 H 0 0 0 0 0 0 10.5961 -0.2010 -5.0847 H 0 0 0 0 0 0 11.2307 -1.9215 -6.7681 H 0 0 0 0 0 0 9.6157 -2.5682 -8.5487 H 0 0 0 0 0 0 7.3966 -1.5203 -8.6598 H 0 0 0 0 0 0 -0.2427 0.1400 -2.0356 H 0 0 0 0 0 0 0.5112 -1.2690 -2.7876 H 0 0 0 0 0 0 0.7119 -0.9759 -1.0646 H 0 0 0 0 0 0 2.6323 -0.8768 0.5350 H 0 0 0 0 0 0 4.1953 -0.0678 0.5570 H 0 0 0 0 0 0 3.0436 0.2080 1.8614 H 0 0 0 0 0 0 0.8253 2.0356 -0.1960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03546393 > 11_R_10_14_13_12 > 24_S_27_3_26_25 > -13.3733 > 0.000107181 > 1 > 11_R_10_14_13_12 > 24_S_27_3_26_25 > 11_R_10_14_13_12 > 24_S_27_3_26_25 > ZINC03546393-627 $$$$ ZINC03546795 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.3617 -0.5838 1.2022 C 0 0 0 0 0 0 3.4985 -0.6804 0.0790 O 0 0 0 0 0 0 2.3418 0.0688 0.0801 C 0 0 0 0 0 0 1.9606 0.9452 1.1251 C 0 0 0 0 0 0 0.7573 1.6725 1.0409 C 0 0 0 0 0 0 -0.0930 1.5409 -0.0772 C 0 0 0 0 0 0 0.2937 0.6717 -1.1262 C 0 0 0 0 0 0 1.4966 -0.0551 -1.0401 C 0 0 0 0 0 0 -0.4847 0.5372 -2.2398 O 0 0 0 0 0 0 -1.3470 2.3177 -0.1307 C 0 0 0 0 0 0 -1.3534 3.6479 0.0775 C 0 0 0 0 0 0 -2.4899 1.5632 -0.3500 N 0 0 0 0 0 0 -3.7685 2.1083 -0.3436 N 0 0 0 0 0 0 -4.8422 1.3200 -0.2095 C 0 0 0 0 0 0 -4.7364 0.0971 -0.1152 O 0 0 0 0 0 0 -6.1734 1.9628 -0.2129 C 0 0 0 0 0 0 -7.4204 1.3963 -0.2801 C 0 0 0 0 0 0 -8.4799 2.3525 -0.2487 C 0 0 0 0 0 0 -8.0199 3.6407 -0.1470 C 0 0 0 0 0 0 -6.2792 3.7072 -0.0971 S 0 0 0 0 0 0 -8.8773 4.8615 -0.0824 C 0 0 0 0 0 0 -10.3240 4.5626 -0.5180 C 0 0 0 0 0 0 -10.8332 3.2296 0.0685 C 0 0 0 0 0 0 -9.9458 2.0317 -0.3340 C 0 0 0 0 0 0 4.7384 0.4320 1.3292 H 0 0 0 0 0 0 3.8617 -0.9024 2.1179 H 0 0 0 0 0 0 5.2211 -1.2371 1.0521 H 0 0 0 0 0 0 2.5726 1.0771 2.0039 H 0 0 0 0 0 0 0.4795 2.3306 1.8508 H 0 0 0 0 0 0 1.7788 -0.7150 -1.8472 H 0 0 0 0 0 0 -1.2424 1.1051 -2.1912 H 0 0 0 0 0 0 -2.2580 4.2357 0.0707 H 0 0 0 0 0 0 -0.4306 4.1802 0.2609 H 0 0 0 0 0 0 -2.4646 0.5492 -0.2504 H 0 0 0 0 0 0 -3.8333 3.1106 -0.4328 H 0 0 0 0 0 0 -7.5950 0.3324 -0.3544 H 0 0 0 0 0 0 -8.4556 5.6549 -0.7004 H 0 0 0 0 0 0 -8.8774 5.2351 0.9422 H 0 0 0 0 0 0 -10.3602 4.4959 -1.6062 H 0 0 0 0 0 0 -10.9802 5.3876 -0.2387 H 0 0 0 0 0 0 -11.8669 3.0463 -0.2265 H 0 0 0 0 0 0 -10.8367 3.3143 1.1561 H 0 0 0 0 0 0 -10.1864 1.7410 -1.3572 H 0 0 0 0 0 0 -10.1872 1.1695 0.2887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03546795 > 12.8178 > 8.9338e-05 > 1 > ZINC03546795-628 $$$$ ZINC03568132 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -10.8679 0.9340 2.2126 C 0 0 0 0 0 0 -10.2530 1.0282 0.8110 C 0 0 0 0 0 0 -10.5618 2.3638 0.1194 C 0 0 0 0 0 0 -9.9488 2.4383 -1.2658 C 0 0 0 0 0 0 -10.6791 2.2447 -2.3894 C 0 0 0 0 0 0 -10.0448 2.3375 -3.7012 C 0 0 0 0 0 0 -10.6276 2.1705 -4.7689 O 0 0 0 0 0 0 -8.7304 2.6278 -3.6707 N 0 0 0 0 0 0 -8.2608 2.7021 -4.5578 H 0 0 0 0 0 0 -8.0060 2.8296 -2.4979 C 0 0 0 0 0 0 -8.5840 2.7419 -1.3416 N 0 0 0 0 0 0 -6.2719 3.1980 -2.8805 S 0 0 0 0 0 0 -5.5976 3.4224 -1.2114 C 0 0 0 0 0 0 -4.0933 3.7191 -1.2482 C 0 0 0 0 0 0 -3.4973 3.9036 0.1571 C 0 0 0 0 0 0 -2.0644 4.1831 0.0968 N 0 0 0 0 0 0 -1.0681 3.2037 -0.0402 C 0 0 0 0 0 0 -1.1499 1.8048 -0.1470 C 0 0 0 0 0 0 0.0681 1.0958 -0.2779 C 0 0 0 0 0 0 1.3118 1.7813 -0.2992 C 0 0 0 0 0 0 1.3662 3.1913 -0.1907 C 0 0 0 0 0 0 0.1419 3.8658 -0.0621 C 0 0 0 0 0 0 -0.1481 5.2238 0.0610 N 0 0 0 0 0 0 0.5349 5.9624 0.0732 H 0 0 0 0 0 0 -1.4751 5.4008 0.1524 C 0 0 0 0 0 0 -2.0384 6.4849 0.2610 O 0 0 0 0 0 0 -10.4885 1.7224 2.8633 H 0 0 0 0 0 0 -11.9539 1.0237 2.1747 H 0 0 0 0 0 0 -10.6301 -0.0229 2.6780 H 0 0 0 0 0 0 -10.6224 0.2054 0.1976 H 0 0 0 0 0 0 -9.1723 0.8968 0.8814 H 0 0 0 0 0 0 -10.1780 3.1924 0.7164 H 0 0 0 0 0 0 -11.6406 2.5105 0.0492 H 0 0 0 0 0 0 -11.7331 2.0175 -2.3305 H 0 0 0 0 0 0 -5.7916 2.5195 -0.6309 H 0 0 0 0 0 0 -6.1340 4.2373 -0.7232 H 0 0 0 0 0 0 -3.9191 4.6208 -1.8377 H 0 0 0 0 0 0 -3.5778 2.9082 -1.7645 H 0 0 0 0 0 0 -3.6635 3.0132 0.7641 H 0 0 0 0 0 0 -4.0049 4.7218 0.6722 H 0 0 0 0 0 0 -2.0999 1.2913 -0.1313 H 0 0 0 0 0 0 0.0507 0.0186 -0.3629 H 0 0 0 0 0 0 2.2292 1.2189 -0.4002 H 0 0 0 0 0 0 2.3082 3.7199 -0.2069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03568132 > -6.40704 > 0.000100622 > 1 > ZINC03568132-629 $$$$ ZINC03568132 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -9.9244 1.5812 2.3516 C 0 0 0 0 0 0 -9.3670 1.7245 0.9306 C 0 0 0 0 0 0 -10.3892 2.3454 -0.0402 C 0 0 0 0 0 0 -9.9192 2.3953 -1.4861 C 0 0 0 0 0 0 -10.7176 2.1211 -2.5354 C 0 0 0 0 0 0 -10.1754 2.1874 -3.8960 C 0 0 0 0 0 0 -10.8848 1.9491 -4.8708 O 0 0 0 0 0 0 -8.8220 2.5305 -4.0341 N 0 0 0 0 0 0 -8.0380 2.9413 -0.8771 H 0 0 0 0 0 0 -8.0958 2.7761 -2.9848 C 0 0 0 0 0 0 -8.5926 2.7278 -1.6884 N 0 0 0 0 0 0 -6.3249 3.2222 -3.0529 S 0 0 0 0 0 0 -5.7866 3.2527 -1.3174 C 0 0 0 0 0 0 -4.2909 3.5701 -1.2064 C 0 0 0 0 0 0 -3.7867 3.5224 0.2459 C 0 0 0 0 0 0 -2.3727 3.8796 0.3335 N 0 0 0 0 0 0 -1.3111 3.0146 0.0243 C 0 0 0 0 0 0 -1.2987 1.6790 -0.4128 C 0 0 0 0 0 0 -0.0335 1.0867 -0.6404 C 0 0 0 0 0 0 1.1636 1.8219 -0.4317 C 0 0 0 0 0 0 1.1232 3.1662 0.0090 C 0 0 0 0 0 0 -0.1460 3.7253 0.2256 C 0 0 0 0 0 0 -0.5267 4.9974 0.6502 N 0 0 0 0 0 0 0.1071 5.7459 0.8745 H 0 0 0 0 0 0 -1.8648 5.0769 0.7099 C 0 0 0 0 0 0 -2.5015 6.0691 1.0489 O 0 0 0 0 0 0 -10.2071 2.5496 2.7660 H 0 0 0 0 0 0 -10.8066 0.9402 2.3680 H 0 0 0 0 0 0 -9.1837 1.1392 3.0187 H 0 0 0 0 0 0 -9.0672 0.7414 0.5635 H 0 0 0 0 0 0 -8.4628 2.3316 0.9732 H 0 0 0 0 0 0 -10.6546 3.3554 0.2758 H 0 0 0 0 0 0 -11.3113 1.7627 -0.0003 H 0 0 0 0 0 0 -11.7542 1.8548 -2.3908 H 0 0 0 0 0 0 -5.9916 2.2799 -0.8688 H 0 0 0 0 0 0 -6.3601 4.0046 -0.7742 H 0 0 0 0 0 0 -4.1029 4.5592 -1.6276 H 0 0 0 0 0 0 -3.7251 2.8648 -1.8167 H 0 0 0 0 0 0 -3.9291 2.5276 0.6689 H 0 0 0 0 0 0 -4.3717 4.2048 0.8660 H 0 0 0 0 0 0 -2.2134 1.1270 -0.5712 H 0 0 0 0 0 0 0.0217 0.0617 -0.9788 H 0 0 0 0 0 0 2.1184 1.3490 -0.6129 H 0 0 0 0 0 0 2.0294 3.7321 0.1690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 34 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03568132 > 15.3758 > 8.17625e-05 > 1 > ZINC03568132-630 $$$$ ZINC03568132 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -10.4853 1.1420 2.2837 C 0 0 0 0 0 0 -9.9639 1.1811 0.8404 C 0 0 0 0 0 0 -10.3099 2.4892 0.1127 C 0 0 0 0 0 0 -9.7901 2.5017 -1.3118 C 0 0 0 0 0 0 -10.6272 2.2263 -2.4033 C 0 0 0 0 0 0 -10.0219 2.2489 -3.6651 C 0 0 0 0 0 0 -10.7619 1.9933 -4.7765 O 0 0 0 0 0 0 -8.7222 2.5146 -3.8175 N 0 0 0 0 0 0 -11.6691 1.8359 -4.5844 H 0 0 0 0 0 0 -8.0288 2.7560 -2.7160 C 0 0 0 0 0 0 -8.4848 2.7610 -1.4690 N 0 0 0 0 0 0 -6.2958 3.1032 -2.9606 S 0 0 0 0 0 0 -5.6996 3.3304 -1.2603 C 0 0 0 0 0 0 -4.1988 3.6472 -1.2295 C 0 0 0 0 0 0 -3.6579 3.7825 0.2038 C 0 0 0 0 0 0 -2.2298 4.0928 0.2122 N 0 0 0 0 0 0 -1.2114 3.1544 -0.0185 C 0 0 0 0 0 0 -1.2630 1.7772 -0.2930 C 0 0 0 0 0 0 -0.0288 1.1100 -0.4803 C 0 0 0 0 0 0 1.2013 1.8144 -0.3912 C 0 0 0 0 0 0 1.2254 3.2019 -0.1131 C 0 0 0 0 0 0 -0.0146 3.8348 0.0671 C 0 0 0 0 0 0 -0.3339 5.1625 0.3473 N 0 0 0 0 0 0 0.3338 5.9053 0.4668 H 0 0 0 0 0 0 -1.6657 5.3038 0.4328 C 0 0 0 0 0 0 -2.2495 6.3553 0.6744 O 0 0 0 0 0 0 -10.0612 1.9517 2.8788 H 0 0 0 0 0 0 -11.5713 1.2342 2.3165 H 0 0 0 0 0 0 -10.2180 0.2021 2.7677 H 0 0 0 0 0 0 -10.3732 0.3379 0.2829 H 0 0 0 0 0 0 -8.8808 1.0487 0.8430 H 0 0 0 0 0 0 -9.8825 3.3391 0.6467 H 0 0 0 0 0 0 -11.3893 2.6425 0.1040 H 0 0 0 0 0 0 -11.6745 2.0076 -2.2619 H 0 0 0 0 0 0 -5.9070 2.4211 -0.6954 H 0 0 0 0 0 0 -6.2649 4.1375 -0.7927 H 0 0 0 0 0 0 -4.0164 4.5723 -1.7785 H 0 0 0 0 0 0 -3.6558 2.8635 -1.7589 H 0 0 0 0 0 0 -3.8243 2.8613 0.7628 H 0 0 0 0 0 0 -4.2053 4.5643 0.7343 H 0 0 0 0 0 0 -2.2032 1.2500 -0.3613 H 0 0 0 0 0 0 -0.0238 0.0510 -0.6954 H 0 0 0 0 0 0 2.1313 1.2843 -0.5388 H 0 0 0 0 0 0 2.1567 3.7449 -0.0445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 34 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03568132 > -95.1357 > 8.18948e-05 > 1 > ZINC03568132-631 $$$$ ZINC03572379 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.3941 8.1421 2.3839 C 0 0 0 0 0 0 6.0786 8.0398 0.8866 C 0 0 0 0 0 0 4.6607 8.2281 0.6226 N 0 0 0 0 0 0 4.0116 9.3761 0.3072 C 0 0 0 0 0 0 2.6991 9.2713 0.1092 N 0 0 0 0 0 0 2.4704 7.9271 0.3230 C 0 0 0 0 0 0 3.6776 7.2441 0.6461 C 0 0 0 0 0 0 3.6926 5.8621 0.9116 C 0 0 0 0 0 0 2.4839 5.1374 0.8516 C 0 0 0 0 0 0 1.2718 5.7923 0.5152 C 0 0 0 0 0 0 1.2758 7.1838 0.2667 C 0 0 0 0 0 0 -0.0285 5.0445 0.4598 C 0 0 0 0 0 0 -1.0953 5.5836 0.7515 O 0 0 0 0 0 0 0.0401 3.7906 0.0016 N 0 0 0 0 0 0 -1.1091 3.0150 -0.1144 N 0 0 0 0 0 0 -1.0782 1.6380 -0.2777 C 0 0 0 0 0 0 0.0553 0.9182 -0.3766 C 0 0 0 0 0 0 -2.4011 0.9834 -0.2712 C 0 0 0 0 0 0 -2.6383 -0.0895 0.6159 C 0 0 0 0 0 0 -3.8892 -0.7331 0.6478 C 0 0 0 0 0 0 -4.9199 -0.3134 -0.2117 C 0 0 0 0 0 0 -4.6955 0.7484 -1.1076 C 0 0 0 0 0 0 -3.4433 1.3910 -1.1422 C 0 0 0 0 0 0 -3.2489 2.3997 -2.0388 O 0 0 0 0 0 0 -4.1004 -1.7567 1.5074 F 0 0 0 0 0 0 4.7280 10.6812 0.1902 C 0 0 0 0 0 0 6.1246 9.1211 2.7812 H 0 0 0 0 0 0 5.8487 7.3898 2.9548 H 0 0 0 0 0 0 7.4580 7.9910 2.5685 H 0 0 0 0 0 0 6.3751 7.0615 0.5066 H 0 0 0 0 0 0 6.6553 8.7732 0.3226 H 0 0 0 0 0 0 4.6188 5.3734 1.1718 H 0 0 0 0 0 0 2.4921 4.0815 1.0854 H 0 0 0 0 0 0 0.3516 7.6934 0.0357 H 0 0 0 0 0 0 0.9056 3.3736 -0.3015 H 0 0 0 0 0 0 -1.9656 3.4837 0.1784 H 0 0 0 0 0 0 0.0178 -0.1571 -0.4831 H 0 0 0 0 0 0 1.0361 1.3671 -0.3567 H 0 0 0 0 0 0 -1.8611 -0.4200 1.2883 H 0 0 0 0 0 0 -5.8786 -0.8093 -0.1843 H 0 0 0 0 0 0 -5.4834 1.0674 -1.7743 H 0 0 0 0 0 0 -2.3546 2.7138 -2.0161 H 0 0 0 0 0 0 5.3005 10.8820 1.0954 H 0 0 0 0 0 0 5.4035 10.6634 -0.6646 H 0 0 0 0 0 0 4.0139 11.4930 0.0485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03572379 > -2.53927 > 9.92072e-05 > 1 > ZINC03572379-632 $$$$ ZINC03576397 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 1.2364 9.9913 -0.0024 C 0 0 0 0 0 0 2.4572 9.2904 0.1812 O 0 0 0 0 0 0 2.4102 7.9215 0.3494 C 0 0 0 0 0 0 1.2105 7.1707 0.3476 C 0 0 0 0 0 0 1.2352 5.7704 0.5091 C 0 0 0 0 0 0 2.4697 5.1135 0.7084 C 0 0 0 0 0 0 3.6813 5.8455 0.7169 C 0 0 0 0 0 0 3.6383 7.2456 0.5332 C 0 0 0 0 0 0 4.8135 7.9512 0.5230 O 0 0 0 0 0 0 5.1190 8.5441 1.7735 C 0 0 0 0 0 0 4.9227 5.2729 0.9046 O 0 0 0 0 0 0 5.0007 3.8734 1.1267 C 0 0 0 0 0 0 -0.0540 5.0054 0.5096 C 0 0 0 0 0 0 -1.0938 5.4945 0.9496 O 0 0 0 0 0 0 -0.0178 3.7944 -0.0580 N 0 0 0 0 0 0 -1.1639 3.0082 -0.1210 N 0 0 0 0 0 0 -1.1359 1.6540 -0.4193 C 0 0 0 0 0 0 -0.0135 0.9729 -0.7176 C 0 0 0 0 0 0 -2.4413 0.9719 -0.3228 C 0 0 0 0 0 0 -2.5601 -0.1850 0.4782 C 0 0 0 0 0 0 -3.7916 -0.8557 0.5949 C 0 0 0 0 0 0 -4.9217 -0.3790 -0.0928 C 0 0 0 0 0 0 -4.8166 0.7673 -0.9023 C 0 0 0 0 0 0 -3.5839 1.4371 -1.0222 C 0 0 0 0 0 0 -3.5081 2.5294 -1.8347 O 0 0 0 0 0 0 -3.8883 -1.9599 1.3710 F 0 0 0 0 0 0 1.4471 11.0543 -0.1188 H 0 0 0 0 0 0 0.7165 9.6586 -0.9018 H 0 0 0 0 0 0 0.5780 9.8789 0.8601 H 0 0 0 0 0 0 0.2508 7.6486 0.2174 H 0 0 0 0 0 0 2.4722 4.0467 0.8671 H 0 0 0 0 0 0 5.2002 7.7891 2.5568 H 0 0 0 0 0 0 6.0751 9.0628 1.7070 H 0 0 0 0 0 0 4.3624 9.2725 2.0676 H 0 0 0 0 0 0 4.6176 3.3123 0.2735 H 0 0 0 0 0 0 6.0442 3.5905 1.2645 H 0 0 0 0 0 0 4.4590 3.5816 2.0275 H 0 0 0 0 0 0 0.8161 3.4125 -0.4757 H 0 0 0 0 0 0 -1.9928 3.4294 0.2973 H 0 0 0 0 0 0 -0.0513 -0.0883 -0.9221 H 0 0 0 0 0 0 0.9581 1.4390 -0.7689 H 0 0 0 0 0 0 -1.7053 -0.5610 1.0199 H 0 0 0 0 0 0 -5.8652 -0.8960 -0.0007 H 0 0 0 0 0 0 -5.6816 1.1303 -1.4381 H 0 0 0 0 0 0 -2.6173 2.8451 -1.9067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 M END > ZINC03576397 > 9.08217 > 8.86213e-05 > 1 > ZINC03576397-633 $$$$ ZINC03577192 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.3392 -2.7475 0.9181 C 0 0 0 0 0 0 -5.9368 -2.1892 0.7940 C 0 0 0 0 0 0 -4.9733 -2.8628 0.0184 C 0 0 0 0 0 0 -3.6693 -2.3457 -0.0920 C 0 0 0 0 0 0 -3.3084 -1.1603 0.5878 C 0 0 0 0 0 0 -4.2824 -0.4727 1.3513 C 0 0 0 0 0 0 -5.5889 -0.9952 1.4563 C 0 0 0 0 0 0 -3.9361 0.8179 2.0738 C 0 0 0 0 0 0 -2.0164 -0.5849 0.4527 N 0 0 0 0 0 0 -0.7882 -1.1565 0.5657 C 0 0 0 0 0 0 -0.4020 -2.7421 0.8788 S 0 0 0 0 0 0 0.2017 -0.2439 0.4247 N 0 0 0 0 0 0 0.0347 1.0924 0.2221 N 0 0 0 0 0 0 1.0782 1.8437 0.1098 C 0 0 0 0 0 0 2.5159 1.6129 0.1412 C 0 0 0 0 0 0 3.2885 0.4454 0.3102 C 0 0 0 0 0 0 4.6947 0.5725 0.2892 C 0 0 0 0 0 0 5.3030 1.8363 0.1035 C 0 0 0 0 0 0 4.5161 2.9988 -0.0654 C 0 0 0 0 0 0 3.1141 2.8660 -0.0435 C 0 0 0 0 0 0 2.1786 3.8918 -0.1926 N 0 0 0 0 0 0 1.0700 3.2897 -0.1023 C 0 0 0 0 0 0 -0.1584 3.8948 -0.1880 O 0 0 0 0 0 0 5.1625 4.3550 -0.2652 C 0 0 0 0 0 0 -7.4071 -3.3999 1.7889 H 0 0 0 0 0 0 -8.0690 -1.9454 1.0306 H 0 0 0 0 0 0 -7.6088 -3.3256 0.0338 H 0 0 0 0 0 0 -5.2268 -3.7771 -0.4979 H 0 0 0 0 0 0 -2.9484 -2.8671 -0.7044 H 0 0 0 0 0 0 -6.3300 -0.4790 2.0490 H 0 0 0 0 0 0 -3.6887 1.6009 1.3568 H 0 0 0 0 0 0 -4.7679 1.1692 2.6844 H 0 0 0 0 0 0 -3.0796 0.6658 2.7315 H 0 0 0 0 0 0 -1.9899 0.4212 0.3776 H 0 0 0 0 0 0 1.1516 -0.5754 0.4964 H 0 0 0 0 0 0 2.8445 -0.5272 0.4521 H 0 0 0 0 0 0 5.3138 -0.3044 0.4161 H 0 0 0 0 0 0 6.3814 1.9070 0.0912 H 0 0 0 0 0 0 0.0518 4.8030 -0.3336 H 0 0 0 0 0 0 4.8558 5.0375 0.5277 H 0 0 0 0 0 0 6.2503 4.2865 -0.2566 H 0 0 0 0 0 0 4.8536 4.7809 -1.2202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 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 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03577192 > 26.5067 > 9.78307e-05 > 1 > ZINC03577192-634 $$$$ ZINC03581071 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.2344 8.7318 9.2033 C 0 0 0 0 0 0 0.4678 7.3616 8.5496 C 0 0 1 0 0 0 1.5179 7.1006 8.6919 H 0 0 0 0 0 0 -0.3618 6.2555 9.2425 C 0 0 0 0 0 0 -0.0830 4.8641 8.6470 C 0 0 0 0 0 0 -0.0510 4.9075 7.1569 C 0 0 0 0 0 0 0.0898 6.0438 6.4033 C 0 0 0 0 0 0 0.0858 5.7711 5.0019 C 0 0 0 0 0 0 -0.0571 4.4398 4.7057 C 0 0 0 0 0 0 -0.2115 3.4837 6.1652 S 0 0 0 0 0 0 -0.1200 3.7664 3.3905 C 0 0 0 0 0 0 -0.2244 4.4336 2.3618 O 0 0 0 0 0 0 -0.0222 2.4276 3.3818 N 0 0 0 0 0 0 -0.0549 1.6781 2.2554 N 0 0 0 0 0 0 0.0449 0.4031 2.3807 C 0 0 0 0 0 0 0.0232 -0.5229 1.2278 C 0 0 0 0 0 0 0.1394 -1.9036 1.5080 C 0 0 0 0 0 0 0.1282 -2.8570 0.4722 C 0 0 0 0 0 0 0.0002 -2.4421 -0.8639 C 0 0 0 0 0 0 -0.1165 -1.0709 -1.1615 C 0 0 0 0 0 0 -0.1062 -0.1102 -0.1298 C 0 0 0 0 0 0 -0.2237 1.2029 -0.4941 O 0 0 0 0 0 0 -0.0092 -3.3754 -1.8582 O 0 0 0 0 0 0 0.2113 7.4086 7.0221 C 0 0 0 0 0 0 -0.8059 9.0456 9.1105 H 0 0 0 0 0 0 0.4805 8.7088 10.2653 H 0 0 0 0 0 0 0.8557 9.4991 8.7401 H 0 0 0 0 0 0 -0.1746 6.2411 10.3168 H 0 0 0 0 0 0 -1.4211 6.4854 9.1187 H 0 0 0 0 0 0 0.8785 4.4992 9.0095 H 0 0 0 0 0 0 -0.8346 4.1523 8.9900 H 0 0 0 0 0 0 0.1814 6.5459 4.2547 H 0 0 0 0 0 0 0.0779 1.9343 4.2556 H 0 0 0 0 0 0 0.1512 -0.0354 3.3744 H 0 0 0 0 0 0 0.2389 -2.2491 2.5265 H 0 0 0 0 0 0 0.2179 -3.9091 0.7021 H 0 0 0 0 0 0 -0.2155 -0.7375 -2.1840 H 0 0 0 0 0 0 -0.2081 1.7860 0.2608 H 0 0 0 0 0 0 -0.0992 -3.0071 -2.7242 H 0 0 0 0 0 0 1.0036 7.9775 6.5340 H 0 0 0 0 0 0 -0.7113 7.9578 6.8304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03581071 > 2_S_24_4_1_3 > 24.1392 > 0.000138287 > 1 > 2_S_24_4_1_3 > 2_S_24_4_1_3 > ZINC03581071-635 $$$$ ZINC03581075 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.4352 -1.8805 1.1436 C 0 0 0 0 0 0 0.8161 -0.3958 1.0460 C 0 0 2 0 0 0 0.5747 0.0723 2.0019 H 0 0 0 0 0 0 -0.0224 0.3340 -0.0292 C 0 0 0 0 0 0 0.2953 1.8387 -0.0882 C 0 0 0 0 0 0 1.7647 2.0860 -0.0367 C 0 0 0 0 0 0 2.7040 1.1776 0.3775 C 0 0 0 0 0 0 4.0308 1.7012 0.3177 C 0 0 0 0 0 0 4.0872 2.9933 -0.1382 C 0 0 0 0 0 0 2.4882 3.5934 -0.5272 S 0 0 0 0 0 0 5.2597 3.8690 -0.3520 C 0 0 0 0 0 0 6.3965 3.4024 -0.2864 O 0 0 0 0 0 0 5.0199 5.1703 -0.5780 N 0 0 0 0 0 0 5.9917 6.0900 -0.7819 N 0 0 0 0 0 0 5.6318 7.3057 -0.9915 C 0 0 0 0 0 0 6.5969 8.4013 -1.2269 C 0 0 0 0 0 0 6.0650 9.6924 -1.4470 C 0 0 0 0 0 0 6.9095 10.7945 -1.6795 C 0 0 0 0 0 0 8.3036 10.6210 -1.6953 C 0 0 0 0 0 0 8.8509 9.3422 -1.4779 C 0 0 0 0 0 0 8.0118 8.2336 -1.2444 C 0 0 0 0 0 0 8.6141 7.0225 -1.0412 O 0 0 0 0 0 0 9.1109 11.6965 -1.9216 O 0 0 0 0 0 0 2.3379 -0.2123 0.8186 C 0 0 0 0 0 0 0.6370 -2.4060 0.2095 H 0 0 0 0 0 0 0.9973 -2.3793 1.9338 H 0 0 0 0 0 0 -0.6247 -2.0014 1.3698 H 0 0 0 0 0 0 -1.0897 0.1889 0.1418 H 0 0 0 0 0 0 0.1957 -0.1100 -1.0017 H 0 0 0 0 0 0 -0.1321 2.2768 -0.9908 H 0 0 0 0 0 0 -0.1767 2.3435 0.7553 H 0 0 0 0 0 0 4.9004 1.1256 0.6013 H 0 0 0 0 0 0 4.0671 5.4993 -0.6049 H 0 0 0 0 0 0 4.5709 7.5612 -1.0001 H 0 0 0 0 0 0 4.9969 9.8529 -1.4401 H 0 0 0 0 0 0 6.4880 11.7755 -1.8462 H 0 0 0 0 0 0 9.9206 9.1940 -1.4871 H 0 0 0 0 0 0 7.9779 6.3276 -0.8913 H 0 0 0 0 0 0 10.0329 11.4876 -1.9148 H 0 0 0 0 0 0 2.8796 -0.4772 1.7274 H 0 0 0 0 0 0 2.6736 -0.9161 0.0558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03581075 > 2_R_24_4_1_3 > 24.1392 > 0.000139085 > 1 > 2_R_24_4_1_3 > 2_R_24_4_1_3 > ZINC03581075-636 $$$$ ZINC03581117 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 8.5841 -0.1887 -0.2704 C 0 0 0 0 0 0 7.0743 -0.3525 -0.5003 C 0 0 1 0 0 0 6.9251 -0.6184 -1.5483 H 0 0 0 0 0 0 6.4972 -1.5165 0.3387 C 0 0 0 0 0 0 4.9998 -1.7414 0.0638 C 0 0 0 0 0 0 4.2552 -0.4503 0.0230 C 0 0 0 0 0 0 4.8270 0.7863 -0.1279 C 0 0 0 0 0 0 3.8596 1.8363 -0.1306 C 0 0 0 0 0 0 2.5709 1.3912 0.0168 C 0 0 0 0 0 0 2.5230 -0.3517 0.1852 S 0 0 0 0 0 0 1.3076 2.1584 0.0761 C 0 0 0 0 0 0 1.3404 3.3840 0.1845 O 0 0 0 0 0 0 0.1655 1.4608 -0.0317 N 0 0 0 0 0 0 -1.0702 2.0147 -0.0036 N 0 0 0 0 0 0 -2.0753 1.2220 -0.1141 C 0 0 0 0 0 0 -3.4614 1.7135 -0.0965 C 0 0 0 0 0 0 -3.7598 3.0913 0.0435 C 0 0 0 0 0 0 -5.0968 3.5390 0.0577 C 0 0 0 0 0 0 -6.1440 2.6070 -0.0685 C 0 0 0 0 0 0 -5.8519 1.2413 -0.2074 C 0 0 0 0 0 0 -4.5209 0.7883 -0.2224 C 0 0 0 0 0 0 -6.8996 0.3849 -0.3256 O 0 0 0 0 0 0 -7.4545 2.9924 -0.0603 O 0 0 0 0 0 0 6.3134 0.9745 -0.2526 C 0 0 0 0 0 0 8.8041 0.0626 0.7678 H 0 0 0 0 0 0 9.1211 -1.1068 -0.5104 H 0 0 0 0 0 0 8.9934 0.6035 -0.8982 H 0 0 0 0 0 0 7.0481 -2.4401 0.1577 H 0 0 0 0 0 0 6.6294 -1.2826 1.3962 H 0 0 0 0 0 0 4.8777 -2.2488 -0.8937 H 0 0 0 0 0 0 4.5746 -2.4010 0.8210 H 0 0 0 0 0 0 4.1268 2.8782 -0.2341 H 0 0 0 0 0 0 0.2089 0.4593 -0.1357 H 0 0 0 0 0 0 -1.9184 0.1476 -0.2254 H 0 0 0 0 0 0 -2.9614 3.8144 0.1411 H 0 0 0 0 0 0 -5.3007 4.5939 0.1656 H 0 0 0 0 0 0 -4.3243 -0.2682 -0.3306 H 0 0 0 0 0 0 -7.6777 0.9303 -0.2868 H 0 0 0 0 0 0 -7.5653 3.9263 0.0371 H 0 0 0 0 0 0 6.5407 1.6826 -1.0504 H 0 0 0 0 0 0 6.6815 1.4325 0.6663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03581117 > 2_S_24_4_1_3 > 1.21622 > 8.02019e-05 > 1 > 2_S_24_4_1_3 > 2_S_24_4_1_3 > ZINC03581117-637 $$$$ ZINC03581120 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.4507 -1.8669 1.1962 C 0 0 0 0 0 0 0.8199 -0.3816 1.0669 C 0 0 2 0 0 0 0.5521 0.1098 2.0038 H 0 0 0 0 0 0 -0.0004 0.3104 -0.0468 C 0 0 0 0 0 0 0.3043 1.8160 -0.1396 C 0 0 0 0 0 0 1.7698 2.0793 -0.0609 C 0 0 0 0 0 0 2.7077 1.1920 0.3993 C 0 0 0 0 0 0 4.0305 1.7274 0.3557 C 0 0 0 0 0 0 4.0852 3.0074 -0.1333 C 0 0 0 0 0 0 2.4901 3.5802 -0.5757 S 0 0 0 0 0 0 5.2544 3.8887 -0.3442 C 0 0 0 0 0 0 6.3922 3.4286 -0.2520 O 0 0 0 0 0 0 5.0038 5.1838 -0.5947 N 0 0 0 0 0 0 5.9620 6.1181 -0.8026 N 0 0 0 0 0 0 5.5738 7.3205 -1.0356 C 0 0 0 0 0 0 6.5269 8.4147 -1.2755 C 0 0 0 0 0 0 7.9268 8.1976 -1.2616 C 0 0 0 0 0 0 8.8213 9.2624 -1.4945 C 0 0 0 0 0 0 8.3172 10.5529 -1.7429 C 0 0 0 0 0 0 6.9309 10.7715 -1.7574 C 0 0 0 0 0 0 6.0336 9.7140 -1.5260 C 0 0 0 0 0 0 6.4979 12.0355 -2.0020 O 0 0 0 0 0 0 9.1438 11.6156 -1.9739 O 0 0 0 0 0 0 2.3447 -0.1891 0.8693 C 0 0 0 0 0 0 0.6790 -2.4154 0.2817 H 0 0 0 0 0 0 0.9990 -2.3384 2.0124 H 0 0 0 0 0 0 -0.6130 -1.9921 1.4014 H 0 0 0 0 0 0 -1.0700 0.1593 0.1037 H 0 0 0 0 0 0 0.2443 -0.1575 -1.0016 H 0 0 0 0 0 0 -0.1058 2.2252 -1.0634 H 0 0 0 0 0 0 -0.1919 2.3389 0.6787 H 0 0 0 0 0 0 4.8989 1.1688 0.6744 H 0 0 0 0 0 0 4.0479 5.4999 -0.6401 H 0 0 0 0 0 0 4.5091 7.5592 -1.0608 H 0 0 0 0 0 0 8.3229 7.2093 -1.0715 H 0 0 0 0 0 0 9.8843 9.0737 -1.4791 H 0 0 0 0 0 0 4.9715 9.9100 -1.5428 H 0 0 0 0 0 0 7.2861 12.5538 -2.1229 H 0 0 0 0 0 0 10.0602 11.3848 -1.9471 H 0 0 0 0 0 0 2.8678 -0.4240 1.7971 H 0 0 0 0 0 0 2.7045 -0.9096 0.1337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03581120 > 2_R_24_4_1_3 > 1.21622 > 8.86005e-05 > 1 > 2_R_24_4_1_3 > 2_R_24_4_1_3 > ZINC03581120-638 $$$$ ZINC03596845 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.7043 0.4724 7.3266 C 0 0 0 0 0 0 7.2029 1.2407 6.6601 S 0 0 0 0 0 0 7.6872 2.6015 5.6391 C 0 0 0 0 0 0 8.9745 3.1682 5.7386 C 0 0 0 0 0 0 9.3251 4.2604 4.9229 C 0 0 0 0 0 0 8.3950 4.7862 4.0059 C 0 0 0 0 0 0 7.1075 4.2202 3.8884 C 0 0 0 0 0 0 6.7569 3.1297 4.7223 C 0 0 0 0 0 0 6.2136 4.8171 2.9569 N 0 0 0 0 0 0 5.1364 4.2798 2.3604 C 0 0 0 0 0 0 4.7627 3.1180 2.5201 O 0 0 0 0 0 0 4.3764 5.2105 1.4093 C 0 0 0 0 0 0 3.2253 4.5264 0.8206 N 0 0 0 0 0 0 3.2459 3.9111 -0.3620 C 0 0 0 0 0 0 4.2065 3.7969 -1.1225 O 0 0 0 0 0 0 1.8495 3.3872 -0.6538 C 0 0 2 0 0 0 1.4792 3.8755 -1.5560 H 0 0 0 0 0 0 1.1628 3.9115 0.5115 N 0 0 0 0 0 0 1.9866 4.5734 1.3263 C 0 0 0 0 0 0 1.6418 5.1460 2.3555 O 0 0 0 0 0 0 1.7561 1.8436 -0.7789 C 0 0 0 0 0 0 0.3289 1.4058 -1.1744 C 0 0 0 0 0 0 0.2346 -0.1154 -1.3767 C 0 0 0 0 0 0 0.6962 -0.8728 -0.1228 C 0 0 0 0 0 0 2.1160 -0.4512 0.2835 C 0 0 0 0 0 0 2.2103 1.0694 0.4856 C 0 0 0 0 0 0 8.4459 -0.4372 7.8688 H 0 0 0 0 0 0 9.3891 0.2086 6.5204 H 0 0 0 0 0 0 9.2102 1.1468 8.0172 H 0 0 0 0 0 0 9.6978 2.7840 6.4404 H 0 0 0 0 0 0 10.3100 4.6968 5.0029 H 0 0 0 0 0 0 8.6852 5.6243 3.3889 H 0 0 0 0 0 0 5.7735 2.6853 4.6800 H 0 0 0 0 0 0 6.4475 5.7515 2.6645 H 0 0 0 0 0 0 5.0546 5.5565 0.6277 H 0 0 0 0 0 0 4.0520 6.0962 1.9581 H 0 0 0 0 0 0 0.1801 3.7909 0.6930 H 0 0 0 0 0 0 2.4226 1.5531 -1.5939 H 0 0 0 0 0 0 0.0238 1.9106 -2.0919 H 0 0 0 0 0 0 -0.3814 1.7105 -0.4049 H 0 0 0 0 0 0 -0.7902 -0.3958 -1.6233 H 0 0 0 0 0 0 0.8479 -0.4111 -2.2292 H 0 0 0 0 0 0 0.0067 -0.6778 0.6998 H 0 0 0 0 0 0 0.6644 -1.9480 -0.3030 H 0 0 0 0 0 0 2.4091 -0.9648 1.2001 H 0 0 0 0 0 0 2.8267 -0.7632 -0.4832 H 0 0 0 0 0 0 1.6003 1.3531 1.3442 H 0 0 0 0 0 0 3.2383 1.3252 0.7477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC03596845 > 16_R_18_14_21_17 > -25.8168 > 4.98883e-05 > 1 > 16_R_18_14_21_17 > 16_R_18_14_21_17 > ZINC03596845-639 $$$$ ZINC03597831 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.8888 -8.9528 -0.6399 C 0 0 0 0 0 0 2.0206 -7.2186 -0.1199 S 0 0 0 0 0 0 0.3445 -6.6416 -0.2998 C 0 0 0 0 0 0 -0.5827 -7.5395 -0.5981 N 0 0 0 0 0 0 -1.8343 -7.0680 -0.7130 C 0 0 0 0 0 0 -2.1723 -5.7190 -0.5030 C 0 0 0 0 0 0 -1.0807 -4.8650 -0.2174 C 0 0 0 0 0 0 0.1686 -5.3469 -0.1037 N 0 0 0 0 0 0 -1.2442 -3.5366 -0.0392 N 0 0 0 0 0 0 -0.4384 -2.4605 0.0858 C 0 0 0 0 0 0 0.7274 -2.4946 0.8965 C 0 0 0 0 0 0 1.5514 -1.3552 1.0318 C 0 0 0 0 0 0 1.1800 -0.1850 0.3486 C 0 0 0 0 0 0 1.7684 1.0679 0.2828 C 0 0 0 0 0 0 0.9328 1.8016 -0.5492 N 0 0 0 0 0 0 1.0677 2.7678 -0.8154 H 0 0 0 0 0 0 -0.1437 1.0685 -1.0026 N 0 0 0 0 0 0 0.0429 -0.1387 -0.4348 C 0 0 0 0 0 0 -0.7891 -1.2619 -0.5827 C 0 0 0 0 0 0 -3.5937 -5.2412 -0.6501 C 0 0 0 0 0 0 -3.8299 -4.1365 -1.1366 O 0 0 0 0 0 0 -4.5587 -6.0458 -0.1740 N 0 0 0 0 0 0 -5.9554 -5.7503 -0.2081 C 0 0 0 0 0 0 -6.8087 -6.2373 0.9439 C 0 0 0 0 0 0 -6.9165 -6.9045 -0.3999 C 0 0 0 0 0 0 2.8671 -9.4304 -0.6051 H 0 0 0 0 0 0 1.2134 -9.4984 0.0192 H 0 0 0 0 0 0 1.5079 -9.0155 -1.6593 H 0 0 0 0 0 0 -2.5884 -7.7987 -0.9670 H 0 0 0 0 0 0 -2.1819 -3.2866 -0.3434 H 0 0 0 0 0 0 0.9999 -3.4004 1.4187 H 0 0 0 0 0 0 2.4401 -1.3877 1.6436 H 0 0 0 0 0 0 2.6552 1.5040 0.7184 H 0 0 0 0 0 0 -1.6710 -1.1947 -1.2020 H 0 0 0 0 0 0 -4.3014 -6.9055 0.2833 H 0 0 0 0 0 0 -6.2532 -4.8015 -0.6551 H 0 0 0 0 0 0 -6.3243 -6.7920 1.7453 H 0 0 0 0 0 0 -7.6352 -5.6013 1.2564 H 0 0 0 0 0 0 -7.8153 -6.7140 -0.9839 H 0 0 0 0 0 0 -6.5048 -7.9071 -0.4991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03597831 > -48.7314 > 8.72074e-05 > 1 > ZINC03597831-640 $$$$ ZINC03597831 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.8750 -9.0039 -0.5998 C 0 0 0 0 0 0 2.0221 -7.2575 -0.1267 S 0 0 0 0 0 0 0.3487 -6.6736 -0.3087 C 0 0 0 0 0 0 -0.5849 -7.5700 -0.5912 N 0 0 0 0 0 0 -1.8340 -7.0930 -0.7085 C 0 0 0 0 0 0 -2.1637 -5.7390 -0.5173 C 0 0 0 0 0 0 -1.0660 -4.8862 -0.2474 C 0 0 0 0 0 0 0.1806 -5.3752 -0.1314 N 0 0 0 0 0 0 -1.2275 -3.5533 -0.0904 N 0 0 0 0 0 0 -0.4425 -2.4690 0.0555 C 0 0 0 0 0 0 0.7459 -2.4982 0.8195 C 0 0 0 0 0 0 1.5362 -1.3400 0.9739 C 0 0 0 0 0 0 1.1542 -0.1192 0.3737 C 0 0 0 0 0 0 1.6600 1.2199 0.2952 C 0 0 0 0 0 0 0.8775 1.9932 -0.4206 N 0 0 0 0 0 0 -0.8852 1.5739 -1.4019 H 0 0 0 0 0 0 -0.1453 1.1978 -0.8264 N 0 0 0 0 0 0 -0.0486 -0.1091 -0.3818 C 0 0 0 0 0 0 -0.8454 -1.2570 -0.5419 C 0 0 0 0 0 0 -3.5836 -5.2555 -0.6662 C 0 0 0 0 0 0 -3.8157 -4.1524 -1.1595 O 0 0 0 0 0 0 -4.5516 -6.0518 -0.1825 N 0 0 0 0 0 0 -5.9470 -5.7503 -0.2162 C 0 0 0 0 0 0 -6.8000 -6.2233 0.9419 C 0 0 0 0 0 0 -6.9136 -6.9019 -0.3958 C 0 0 0 0 0 0 2.8500 -9.4876 -0.5570 H 0 0 0 0 0 0 1.1990 -9.5267 0.0768 H 0 0 0 0 0 0 1.4888 -9.0909 -1.6155 H 0 0 0 0 0 0 -2.5929 -7.8231 -0.9493 H 0 0 0 0 0 0 -2.1722 -3.3146 -0.3765 H 0 0 0 0 0 0 1.0654 -3.4164 1.2921 H 0 0 0 0 0 0 2.4437 -1.3878 1.5554 H 0 0 0 0 0 0 2.5576 1.6293 0.7355 H 0 0 0 0 0 0 -1.7502 -1.1987 -1.1270 H 0 0 0 0 0 0 -4.2979 -6.9098 0.2802 H 0 0 0 0 0 0 -6.2417 -4.8043 -0.6711 H 0 0 0 0 0 0 -6.3164 -6.7733 1.7471 H 0 0 0 0 0 0 -7.6232 -5.5812 1.2505 H 0 0 0 0 0 0 -7.8131 -6.7128 -0.9792 H 0 0 0 0 0 0 -6.5068 -7.9073 -0.4866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 33 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03597831 > -68.5829 > 9.45556e-05 > 1 > ZINC03597831-641 $$$$ ZINC03597834 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0062 10.4563 -1.3714 C 0 0 0 0 0 0 0.1541 9.6725 -0.0642 C 0 0 0 0 0 0 -0.3591 8.3160 -0.2067 N 0 0 0 0 0 0 -0.3118 7.4068 0.7803 C 0 0 0 0 0 0 0.1353 7.6774 1.8936 O 0 0 0 0 0 0 -0.9101 6.0511 0.4990 C 0 0 0 0 0 0 -0.8073 5.4601 -0.7737 C 0 0 0 0 0 0 -1.3332 4.2625 -1.0760 N 0 0 0 0 0 0 -1.9475 3.6383 -0.0824 C 0 0 0 0 0 0 -2.0888 4.0621 1.1607 N 0 0 0 0 0 0 -1.5570 5.2548 1.4755 C 0 0 0 0 0 0 -1.6846 5.6653 2.7554 N 0 0 0 0 0 0 -2.5399 5.4630 3.7763 C 0 0 0 0 0 0 -3.0923 4.1863 4.0635 C 0 0 0 0 0 0 -3.9764 4.0088 5.1503 C 0 0 0 0 0 0 -4.2870 5.1244 5.9418 C 0 0 0 0 0 0 -3.7456 6.3668 5.6748 C 0 0 0 0 0 0 -2.8648 6.5682 4.5986 C 0 0 0 0 0 0 -4.2421 7.2377 6.6315 C 0 0 0 0 0 0 -5.0650 6.4499 7.4256 N 0 0 0 0 0 0 -5.5916 6.7694 8.2277 H 0 0 0 0 0 0 -5.1039 5.1354 7.0107 N 0 0 0 0 0 0 -2.6749 2.0498 -0.4327 S 0 0 0 0 0 0 -2.1837 1.7716 -2.1580 C 0 0 0 0 0 0 0.5416 9.9857 -2.1885 H 0 0 0 0 0 0 -1.0539 10.5348 -1.6638 H 0 0 0 0 0 0 0.3794 11.4704 -1.2599 H 0 0 0 0 0 0 -0.3772 10.1785 0.7443 H 0 0 0 0 0 0 1.2066 9.6358 0.2238 H 0 0 0 0 0 0 -0.8003 8.0883 -1.0835 H 0 0 0 0 0 0 -0.3047 5.9664 -1.5849 H 0 0 0 0 0 0 -1.1256 6.5062 2.8749 H 0 0 0 0 0 0 -2.8416 3.3281 3.4584 H 0 0 0 0 0 0 -4.4009 3.0417 5.3713 H 0 0 0 0 0 0 -2.4533 7.5490 4.4113 H 0 0 0 0 0 0 -4.1072 8.2907 6.8302 H 0 0 0 0 0 0 -2.5563 0.8081 -2.5034 H 0 0 0 0 0 0 -1.0975 1.7766 -2.2494 H 0 0 0 0 0 0 -2.5918 2.5516 -2.8008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 22 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03597834 > -78.2771 > 0.000151559 > 1 > ZINC03597834-642 $$$$ ZINC03597834 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0090 10.4611 -1.3910 C 0 0 0 0 0 0 0.1641 9.6732 -0.0880 C 0 0 0 0 0 0 -0.3500 8.3169 -0.2299 N 0 0 0 0 0 0 -0.2927 7.4047 0.7538 C 0 0 0 0 0 0 0.1670 7.6711 1.8629 O 0 0 0 0 0 0 -0.8939 6.0502 0.4740 C 0 0 0 0 0 0 -0.7913 5.4578 -0.7979 C 0 0 0 0 0 0 -1.3189 4.2604 -1.0988 N 0 0 0 0 0 0 -1.9345 3.6389 -0.1045 C 0 0 0 0 0 0 -2.0762 4.0640 1.1382 N 0 0 0 0 0 0 -1.5431 5.2571 1.4511 C 0 0 0 0 0 0 -1.6735 5.6723 2.7302 N 0 0 0 0 0 0 -2.5135 5.4539 3.7605 C 0 0 0 0 0 0 -3.0550 4.1756 4.0332 C 0 0 0 0 0 0 -3.9195 3.9892 5.1279 C 0 0 0 0 0 0 -4.2307 5.0861 5.9468 C 0 0 0 0 0 0 -3.6986 6.3812 5.7100 C 0 0 0 0 0 0 -2.8323 6.5419 4.6044 C 0 0 0 0 0 0 -4.2425 7.2066 6.7481 C 0 0 0 0 0 0 -5.0275 6.5253 7.5492 N 0 0 0 0 0 0 -5.5585 4.5337 7.5275 H 0 0 0 0 0 0 -5.0200 5.2550 7.0696 N 0 0 0 0 0 0 -2.6631 2.0501 -0.4518 S 0 0 0 0 0 0 -2.1809 1.7736 -2.1800 C 0 0 0 0 0 0 0.5311 9.9934 -2.2149 H 0 0 0 0 0 0 -1.0595 10.5403 -1.6730 H 0 0 0 0 0 0 0.3773 11.4749 -1.2799 H 0 0 0 0 0 0 -0.3596 10.1763 0.7271 H 0 0 0 0 0 0 1.2193 9.6360 0.1899 H 0 0 0 0 0 0 -0.8020 8.0924 -1.1020 H 0 0 0 0 0 0 -0.2872 5.9624 -1.6092 H 0 0 0 0 0 0 -1.1078 6.5088 2.8486 H 0 0 0 0 0 0 -2.8092 3.3262 3.4123 H 0 0 0 0 0 0 -4.3310 3.0128 5.3288 H 0 0 0 0 0 0 -2.4208 7.5216 4.4156 H 0 0 0 0 0 0 -4.0835 8.2604 6.9261 H 0 0 0 0 0 0 -2.5561 0.8109 -2.5249 H 0 0 0 0 0 0 -1.0951 1.7777 -2.2769 H 0 0 0 0 0 0 -2.5914 2.5549 -2.8198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03597834 > -89.9228 > 9.09361e-05 > 1 > ZINC03597834-643 $$$$ ZINC03598147 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 5.6079 -7.7325 1.8956 C 0 0 0 0 0 0 4.3619 -7.0630 1.2968 C 0 0 0 0 0 0 3.1071 -7.8979 1.6021 C 0 0 0 0 0 0 4.2346 -5.6072 1.7967 C 0 0 0 0 0 0 3.0999 -4.7890 1.1413 C 0 0 1 0 0 0 2.1145 -5.1733 1.4064 H 0 0 0 0 0 0 3.1634 -3.3109 1.4842 C 0 0 0 0 0 0 3.2150 -2.8639 2.6295 O 0 0 0 0 0 0 3.2018 -2.6136 0.3485 N 0 0 0 0 0 0 3.2912 -3.4211 -0.7152 C 0 0 0 0 0 0 3.4365 -3.0740 -1.8833 O 0 0 0 0 0 0 3.2329 -4.6876 -0.2995 N 0 0 0 0 0 0 3.3470 -1.1589 0.2842 C 0 0 0 0 0 0 1.9822 -0.4760 0.1514 C 0 0 0 0 0 0 0.9525 -1.1496 0.1294 O 0 0 0 0 0 0 2.0112 0.8656 0.0873 N 0 0 0 0 0 0 0.9266 1.7758 -0.0481 C 0 0 0 0 0 0 1.1376 3.1043 0.3790 C 0 0 0 0 0 0 0.1159 4.0651 0.2546 C 0 0 0 0 0 0 -1.1250 3.7097 -0.3068 C 0 0 0 0 0 0 -1.3439 2.3887 -0.7486 C 0 0 0 0 0 0 -0.3200 1.4286 -0.6249 C 0 0 0 0 0 0 -2.8825 1.9083 -1.4770 S 0 0 0 0 0 0 -4.1259 3.1563 -1.0464 C 0 0 0 0 0 0 5.5463 -7.7896 2.9831 H 0 0 0 0 0 0 5.7314 -8.7480 1.5174 H 0 0 0 0 0 0 6.5141 -7.1804 1.6436 H 0 0 0 0 0 0 4.4992 -7.0475 0.2148 H 0 0 0 0 0 0 2.8956 -7.9228 2.6717 H 0 0 0 0 0 0 2.2255 -7.5033 1.0971 H 0 0 0 0 0 0 3.2303 -8.9285 1.2670 H 0 0 0 0 0 0 5.1834 -5.0918 1.6348 H 0 0 0 0 0 0 4.0868 -5.6084 2.8783 H 0 0 0 0 0 0 3.2679 -5.4773 -0.9231 H 0 0 0 0 0 0 3.9716 -0.8767 -0.5649 H 0 0 0 0 0 0 3.8486 -0.7857 1.1785 H 0 0 0 0 0 0 2.9197 1.2835 0.2029 H 0 0 0 0 0 0 2.0821 3.3984 0.8133 H 0 0 0 0 0 0 0.2843 5.0784 0.5886 H 0 0 0 0 0 0 -1.8928 4.4612 -0.4007 H 0 0 0 0 0 0 -0.5111 0.4292 -0.9868 H 0 0 0 0 0 0 -5.1095 2.8324 -1.3867 H 0 0 0 0 0 0 -4.1663 3.2991 0.0336 H 0 0 0 0 0 0 -3.8987 4.1094 -1.5235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03598147 > 5_S_12_7_4_6 > -32.261 > 9.33355e-05 > 1 > 5_S_12_7_4_6 > 5_S_12_7_4_6 > ZINC03598147-644 $$$$ ZINC03598149 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -7.1938 6.9425 -3.5895 C 0 0 0 0 0 0 -6.1330 7.9519 -3.1249 C 0 0 0 0 0 0 -6.4398 9.3477 -3.6925 C 0 0 0 0 0 0 -6.0239 7.9499 -1.5833 C 0 0 0 0 0 0 -4.8821 8.8058 -0.9852 C 0 0 2 0 0 0 -4.9257 9.8425 -1.3179 H 0 0 0 0 0 0 -3.4882 8.2423 -1.2195 C 0 0 0 0 0 0 -2.9402 8.1654 -2.3183 O 0 0 0 0 0 0 -2.9628 7.9071 -0.0408 N 0 0 0 0 0 0 -3.7671 8.2572 0.9689 C 0 0 0 0 0 0 -3.5160 8.1628 2.1665 O 0 0 0 0 0 0 -4.8934 8.7643 0.4645 N 0 0 0 0 0 0 -1.6009 7.4027 0.1382 C 0 0 0 0 0 0 -1.5875 5.8719 0.1980 C 0 0 0 0 0 0 -2.6220 5.2356 -0.0013 O 0 0 0 0 0 0 -0.4011 5.3150 0.4932 N 0 0 0 0 0 0 -0.0672 3.9373 0.6095 C 0 0 0 0 0 0 1.0696 3.6080 1.3783 C 0 0 0 0 0 0 1.4724 2.2661 1.5185 C 0 0 0 0 0 0 0.7477 1.2399 0.8838 C 0 0 0 0 0 0 -0.3826 1.5573 0.1030 C 0 0 0 0 0 0 -0.7836 2.9006 -0.0379 C 0 0 0 0 0 0 -1.3075 0.2977 -0.7259 S 0 0 0 0 0 0 -0.8972 -1.2968 0.0344 C 0 0 0 0 0 0 -8.1848 7.2022 -3.2157 H 0 0 0 0 0 0 -7.2496 6.9016 -4.6779 H 0 0 0 0 0 0 -6.9600 5.9359 -3.2405 H 0 0 0 0 0 0 -5.1818 7.6223 -3.5454 H 0 0 0 0 0 0 -7.3596 9.7570 -3.2736 H 0 0 0 0 0 0 -5.6337 10.0523 -3.4896 H 0 0 0 0 0 0 -6.5586 9.3106 -4.7760 H 0 0 0 0 0 0 -5.8950 6.9187 -1.2473 H 0 0 0 0 0 0 -6.9746 8.2778 -1.1614 H 0 0 0 0 0 0 -5.6512 9.0999 1.0366 H 0 0 0 0 0 0 -1.1666 7.8047 1.0550 H 0 0 0 0 0 0 -0.9594 7.7307 -0.6813 H 0 0 0 0 0 0 0.3366 5.9632 0.7147 H 0 0 0 0 0 0 1.6398 4.3799 1.8746 H 0 0 0 0 0 0 2.3409 2.0226 2.1128 H 0 0 0 0 0 0 1.0760 0.2188 0.9965 H 0 0 0 0 0 0 -1.6436 3.1146 -0.6552 H 0 0 0 0 0 0 -1.0550 -1.2583 1.1124 H 0 0 0 0 0 0 -1.5345 -2.0790 -0.3780 H 0 0 0 0 0 0 0.1403 -1.5647 -0.1643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03598149 > 5_R_12_7_4_6 > -33.4454 > 8.60635e-05 > 1 > 5_R_12_7_4_6 > 5_R_12_7_4_6 > ZINC03598149-645 $$$$ ZINC03605510 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.5110 0.8788 -0.5732 C 0 0 0 0 0 0 1.0753 1.3173 -0.3462 C 0 0 0 0 0 0 0.1204 0.3672 0.0726 C 0 0 0 0 0 0 -1.2164 0.7499 0.2894 C 0 0 0 0 0 0 -1.6112 2.0847 0.0874 C 0 0 0 0 0 0 -0.6597 3.0401 -0.3275 C 0 0 0 0 0 0 0.6828 2.6626 -0.5466 C 0 0 0 0 0 0 1.6875 3.7102 -0.9933 C 0 0 0 0 0 0 -3.3007 2.5226 0.3710 S 0 0 0 0 0 0 -3.5924 4.1621 -0.3795 C 0 0 0 0 0 0 -5.0537 4.6183 -0.3878 C 0 0 0 0 0 0 -5.3432 5.6667 -0.9598 O 0 0 0 0 0 0 -5.9349 3.8186 0.2375 N 0 0 0 0 0 0 -7.3399 3.9540 0.3990 C 0 0 0 0 0 0 -8.0399 5.1701 0.2131 C 0 0 0 0 0 0 -9.4343 5.2262 0.4062 C 0 0 0 0 0 0 -10.1533 4.0697 0.7845 C 0 0 0 0 0 0 -9.4499 2.8658 0.9966 C 0 0 0 0 0 0 -8.0559 2.8080 0.8040 C 0 0 0 0 0 0 -11.6369 4.1150 1.0041 C 0 0 0 0 0 0 -12.1989 3.3933 1.8188 O 0 0 0 0 0 0 -12.3197 4.9297 0.2107 N 0 0 0 0 0 0 2.8085 1.0638 -1.6055 H 0 0 0 0 0 0 3.1859 1.4244 0.0865 H 0 0 0 0 0 0 2.6390 -0.1856 -0.3749 H 0 0 0 0 0 0 0.4062 -0.6625 0.2310 H 0 0 0 0 0 0 -1.9406 0.0157 0.6102 H 0 0 0 0 0 0 -0.9457 4.0688 -0.4767 H 0 0 0 0 0 0 2.1187 3.4392 -1.9572 H 0 0 0 0 0 0 1.2232 4.6909 -1.0999 H 0 0 0 0 0 0 2.4939 3.8007 -0.2653 H 0 0 0 0 0 0 -3.0079 4.9108 0.1553 H 0 0 0 0 0 0 -3.2372 4.1474 -1.4102 H 0 0 0 0 0 0 -5.5183 2.9727 0.6018 H 0 0 0 0 0 0 -7.5268 6.0783 -0.0650 H 0 0 0 0 0 0 -9.9402 6.1712 0.2760 H 0 0 0 0 0 0 -9.9864 1.9803 1.3085 H 0 0 0 0 0 0 -7.5440 1.8710 0.9690 H 0 0 0 0 0 0 -11.8360 5.4582 -0.4951 H 0 0 0 0 0 0 -13.3205 4.9577 0.3128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03605510 > -25.7939 > 0.000106714 > 1 > ZINC03605510-646 $$$$ ZINC03605594 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.4255 2.6103 1.0694 C 0 0 0 0 0 0 -1.2407 2.6944 0.1289 C 0 0 0 0 0 0 -0.9886 1.6544 -0.7871 C 0 0 0 0 0 0 0.1072 1.7387 -1.6664 C 0 0 0 0 0 0 0.9622 2.8608 -1.6378 C 0 0 0 0 0 0 0.7132 3.9045 -0.7149 C 0 0 0 0 0 0 -0.3907 3.8185 0.1600 C 0 0 0 0 0 0 1.7750 5.3210 -0.6648 S 0 0 0 0 0 0 1.7950 5.9105 1.0636 C 0 0 0 0 0 0 2.8916 6.9289 1.3853 C 0 0 0 0 0 0 3.0408 7.2910 2.5502 O 0 0 0 0 0 0 3.6328 7.3578 0.3492 N 0 0 0 0 0 0 4.7145 8.2782 0.3157 C 0 0 0 0 0 0 4.9989 9.1968 1.3544 C 0 0 0 0 0 0 6.0837 10.0884 1.2398 C 0 0 0 0 0 0 6.9044 10.0755 0.0892 C 0 0 0 0 0 0 6.6023 9.1788 -0.9566 C 0 0 0 0 0 0 5.5180 8.2870 -0.8437 C 0 0 0 0 0 0 8.0572 11.0253 -0.0528 C 0 0 0 0 0 0 8.4230 11.4501 -1.1420 O 0 0 0 0 0 0 8.7099 11.3223 1.0631 N 0 0 0 0 0 0 2.1369 2.9262 -2.5980 C 0 0 0 0 0 0 -3.2937 3.0979 0.6252 H 0 0 0 0 0 0 -2.6850 1.5722 1.2796 H 0 0 0 0 0 0 -2.2047 3.0992 2.0187 H 0 0 0 0 0 0 -1.6355 0.7893 -0.8229 H 0 0 0 0 0 0 0.2865 0.9345 -2.3651 H 0 0 0 0 0 0 -0.6000 4.6169 0.8545 H 0 0 0 0 0 0 0.8322 6.3613 1.3033 H 0 0 0 0 0 0 1.9238 5.0535 1.7254 H 0 0 0 0 0 0 3.3968 6.9066 -0.5239 H 0 0 0 0 0 0 4.3902 9.2462 2.2447 H 0 0 0 0 0 0 6.2662 10.7913 2.0388 H 0 0 0 0 0 0 7.2093 9.1762 -1.8513 H 0 0 0 0 0 0 5.3129 7.6079 -1.6586 H 0 0 0 0 0 0 8.4265 10.9029 1.9322 H 0 0 0 0 0 0 9.5076 11.9320 0.9945 H 0 0 0 0 0 0 2.0528 3.8030 -3.2406 H 0 0 0 0 0 0 3.0750 2.9907 -2.0462 H 0 0 0 0 0 0 2.1822 2.0443 -3.2369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03605594 > -24.572 > 8.41503e-05 > 1 > ZINC03605594-647 $$$$ ZINC03605629 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.0915 -0.8620 -6.4478 C 0 0 0 0 0 0 0.8838 -0.4255 -5.0123 C 0 0 0 0 0 0 0.5818 -1.3778 -4.0192 C 0 0 0 0 0 0 0.3922 -0.9702 -2.6855 C 0 0 0 0 0 0 0.5012 0.3917 -2.3348 C 0 0 0 0 0 0 0.8132 1.3505 -3.3279 C 0 0 0 0 0 0 1.0016 0.9348 -4.6633 C 0 0 0 0 0 0 0.9462 2.8231 -2.9814 C 0 0 0 0 0 0 0.2604 0.8943 -0.6543 S 0 0 0 0 0 0 -0.9966 -0.2238 0.0564 C 0 0 0 0 0 0 -1.5790 0.2291 1.3978 C 0 0 0 0 0 0 -2.3765 -0.5056 1.9760 O 0 0 0 0 0 0 -1.1590 1.4186 1.8620 N 0 0 0 0 0 0 -1.5008 2.1077 3.0564 C 0 0 0 0 0 0 -2.6449 1.8114 3.8353 C 0 0 0 0 0 0 -2.9241 2.5514 5.0011 C 0 0 0 0 0 0 -2.0648 3.5962 5.4105 C 0 0 0 0 0 0 -0.9408 3.9080 4.6178 C 0 0 0 0 0 0 -0.6604 3.1693 3.4519 C 0 0 0 0 0 0 -2.3536 4.4007 6.6437 C 0 0 0 0 0 0 -2.0348 5.5791 6.7442 O 0 0 0 0 0 0 -2.9083 3.7428 7.6532 N 0 0 0 0 0 0 0.5326 -1.7728 -6.6648 H 0 0 0 0 0 0 0.7564 -0.0900 -7.1411 H 0 0 0 0 0 0 2.1484 -1.0550 -6.6329 H 0 0 0 0 0 0 0.4978 -2.4244 -4.2739 H 0 0 0 0 0 0 0.1727 -1.7163 -1.9382 H 0 0 0 0 0 0 1.2393 1.6627 -5.4257 H 0 0 0 0 0 0 1.7368 2.9693 -2.2450 H 0 0 0 0 0 0 1.1898 3.4214 -3.8592 H 0 0 0 0 0 0 0.0120 3.2010 -2.5652 H 0 0 0 0 0 0 -1.8192 -0.3249 -0.6521 H 0 0 0 0 0 0 -0.5632 -1.2147 0.1905 H 0 0 0 0 0 0 -0.4577 1.8507 1.2762 H 0 0 0 0 0 0 -3.3321 1.0287 3.5510 H 0 0 0 0 0 0 -3.8139 2.3167 5.5661 H 0 0 0 0 0 0 -0.2892 4.7202 4.9091 H 0 0 0 0 0 0 0.2106 3.4269 2.8668 H 0 0 0 0 0 0 -3.0950 2.7586 7.5632 H 0 0 0 0 0 0 -3.0845 4.2483 8.5053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03605629 > -26.6709 > 0.000105532 > 1 > ZINC03605629-648 $$$$ ZINC03617101 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 4.3534 4.0639 3.4711 C 0 0 0 0 0 0 2.8447 3.8308 3.5856 C 0 0 0 0 0 0 2.2989 3.7233 2.2844 O 0 0 0 0 0 0 0.7131 3.9543 1.9882 P 0 0 0 0 0 0 -0.5528 3.5114 3.4236 S 0 0 0 0 0 0 0.6995 5.4955 1.4677 O 0 0 0 0 0 0 1.0055 6.5722 2.3306 C 0 0 0 0 0 0 0.6766 7.8866 1.6176 C 0 0 0 0 0 0 0.5246 3.1566 0.5838 O 0 0 0 0 0 0 0.6343 1.8006 0.4486 C 0 0 0 0 0 0 -0.5231 1.0164 0.2803 C 0 0 0 0 0 0 -0.4165 -0.3803 0.1357 C 0 0 0 0 0 0 0.8469 -1.0121 0.1573 C 0 0 0 0 0 0 2.0052 -0.2152 0.3075 C 0 0 0 0 0 0 1.9000 1.1815 0.4511 C 0 0 0 0 0 0 0.9582 -2.4732 -0.0024 C 0 0 0 0 0 0 0.2123 -3.1455 -0.9003 C 0 0 0 0 0 0 1.8534 -3.0796 0.8698 N 0 0 0 0 0 0 2.5266 -4.1291 0.1834 O 0 0 0 0 0 0 3.8514 -3.9559 0.2243 C 0 0 0 0 0 0 4.4284 -3.0182 0.7707 O 0 0 0 0 0 0 4.4521 -4.9838 -0.4380 N 0 0 0 0 0 0 4.8128 4.1436 4.4565 H 0 0 0 0 0 0 4.8355 3.2408 2.9430 H 0 0 0 0 0 0 4.5676 4.9827 2.9248 H 0 0 0 0 0 0 2.3787 4.6492 4.1357 H 0 0 0 0 0 0 2.6408 2.9118 4.1372 H 0 0 0 0 0 0 0.4347 6.4956 3.2569 H 0 0 0 0 0 0 2.0638 6.5382 2.5906 H 0 0 0 0 0 0 0.9060 8.7440 2.2504 H 0 0 0 0 0 0 1.2512 7.9855 0.6964 H 0 0 0 0 0 0 -0.3813 7.9348 1.3584 H 0 0 0 0 0 0 -1.4958 1.4864 0.2716 H 0 0 0 0 0 0 -1.3149 -0.9689 0.0212 H 0 0 0 0 0 0 2.9870 -0.6666 0.2975 H 0 0 0 0 0 0 2.7938 1.7787 0.5608 H 0 0 0 0 0 0 0.2762 -4.2191 -0.9989 H 0 0 0 0 0 0 -0.4770 -2.6320 -1.5544 H 0 0 0 0 0 0 2.5960 -2.4925 1.2433 H 0 0 0 0 0 0 3.8585 -5.6885 -0.8428 H 0 0 0 0 0 0 5.4572 -4.9791 -0.4865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 4 9 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03617101 > -55.7271 > 0.000109465 > 1 > ZINC03617101-649 $$$$ ZINC03625097 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.1895 1.1968 -2.1495 C 0 0 0 0 0 0 0.5315 1.8876 -0.9635 C 0 0 0 0 0 0 0.3077 1.1405 0.2116 C 0 0 0 0 0 0 -0.2992 1.7644 1.3126 C 0 0 0 0 0 0 -0.6838 3.0514 1.3006 N 0 0 0 0 0 0 -0.4786 3.7684 0.1772 C 0 0 0 0 0 0 0.1477 3.2561 -0.9913 C 0 0 0 0 0 0 0.3495 4.0840 -2.2348 C 0 0 0 0 0 0 -0.0583 3.7124 -3.3289 O 0 0 0 0 0 0 1.0582 5.2021 -2.1203 N 0 0 0 0 0 0 -1.0821 5.4315 0.2999 S 0 0 0 0 0 0 -1.7223 5.6265 1.9969 C 0 0 0 0 0 0 -2.3452 6.9920 2.2758 C 0 0 0 0 0 0 -2.3523 7.4225 3.4264 O 0 0 0 0 0 0 -2.8548 7.6366 1.2113 N 0 0 0 0 0 0 -3.4985 8.9008 1.1241 C 0 0 0 0 0 0 -3.6805 9.4415 -0.1656 C 0 0 0 0 0 0 -4.3207 10.6834 -0.3421 C 0 0 0 0 0 0 -4.7987 11.4089 0.7761 C 0 0 0 0 0 0 -4.6232 10.8622 2.0615 C 0 0 0 0 0 0 -3.9837 9.6208 2.2410 C 0 0 0 0 0 0 -5.4354 12.6278 0.6974 O 0 0 0 0 0 0 -5.6253 13.2033 -0.5866 C 0 0 0 0 0 0 -0.5537 1.0012 2.5937 C 0 0 0 0 0 0 0.4785 1.0936 -2.9700 H 0 0 0 0 0 0 2.0471 1.7675 -2.5065 H 0 0 0 0 0 0 1.5421 0.1995 -1.8865 H 0 0 0 0 0 0 0.5940 0.0999 0.2689 H 0 0 0 0 0 0 1.3989 5.5085 -1.2237 H 0 0 0 0 0 0 1.2137 5.7440 -2.9553 H 0 0 0 0 0 0 -2.4766 4.8625 2.1867 H 0 0 0 0 0 0 -0.9096 5.4538 2.7032 H 0 0 0 0 0 0 -2.6980 7.1530 0.3391 H 0 0 0 0 0 0 -3.3265 8.9092 -1.0362 H 0 0 0 0 0 0 -4.4334 11.0575 -1.3476 H 0 0 0 0 0 0 -4.9867 11.4023 2.9232 H 0 0 0 0 0 0 -3.8850 9.2430 3.2471 H 0 0 0 0 0 0 -6.2441 12.5673 -1.2209 H 0 0 0 0 0 0 -6.1375 14.1595 -0.4797 H 0 0 0 0 0 0 -4.6728 13.3935 -1.0830 H 0 0 0 0 0 0 0.3697 0.9099 3.1651 H 0 0 0 0 0 0 -1.2922 1.5096 3.2147 H 0 0 0 0 0 0 -0.9271 0.0008 2.3753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03625097 > -45.048 > 0.000133061 > 1 > ZINC03625097-650 $$$$ ZINC03647388 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.8054 11.2025 3.3503 C 0 0 0 0 0 0 -2.3513 10.9531 1.9415 C 0 0 0 0 0 0 -2.4260 9.5569 1.7110 O 0 0 0 0 0 0 -2.8769 9.1057 0.5246 C 0 0 0 0 0 0 -3.2428 9.8519 -0.3841 O 0 0 0 0 0 0 -2.8839 7.7049 0.4886 N 0 0 0 0 0 0 -3.4407 7.0040 -0.6834 C 0 0 0 0 0 0 -2.5264 5.8733 -1.1995 C 0 0 0 0 0 0 -1.9977 5.0250 -0.0799 C 0 0 0 0 0 0 -1.9827 5.5106 1.2050 C 0 0 0 0 0 0 -1.3409 4.3530 2.3519 S 0 0 0 0 0 0 -1.0613 3.2100 1.0737 C 0 0 0 0 0 0 -1.4513 3.7010 -0.1359 C 0 0 0 0 0 0 -1.2308 2.7880 -1.2790 C 0 0 0 0 0 0 -0.6259 1.6724 -1.2041 N 0 0 0 0 0 0 0.0202 1.2780 0.0627 C 0 0 2 0 0 0 -0.1834 0.2172 0.2193 H 0 0 0 0 0 0 -0.5077 1.9484 1.2593 N 0 0 0 0 0 0 1.5305 1.4170 -0.0915 C 0 0 0 0 0 0 2.2106 2.5914 0.3043 C 0 0 0 0 0 0 3.6062 2.6976 0.1432 C 0 0 0 0 0 0 4.3324 1.6300 -0.4201 C 0 0 0 0 0 0 3.6614 0.4614 -0.8244 C 0 0 0 0 0 0 2.2658 0.3575 -0.6635 C 0 0 0 0 0 0 5.6830 1.7204 -0.5810 O 0 0 0 0 0 0 -1.7579 3.1801 -2.4804 O 0 0 0 0 0 0 -2.4397 6.8709 1.6248 C 0 0 0 0 0 0 -0.8092 10.7751 3.4661 H 0 0 0 0 0 0 -1.7369 12.2709 3.5555 H 0 0 0 0 0 0 -2.4530 10.7577 4.1062 H 0 0 0 0 0 0 -1.7014 11.4170 1.1979 H 0 0 0 0 0 0 -3.3415 11.3992 1.8361 H 0 0 0 0 0 0 -3.6738 7.6801 -1.5077 H 0 0 0 0 0 0 -4.3939 6.5758 -0.3712 H 0 0 0 0 0 0 -1.6922 6.3036 -1.7545 H 0 0 0 0 0 0 -3.0922 5.2746 -1.9126 H 0 0 0 0 0 0 -0.0882 1.6860 2.1399 H 0 0 0 0 0 0 1.6620 3.4192 0.7274 H 0 0 0 0 0 0 4.1054 3.6036 0.4526 H 0 0 0 0 0 0 4.2171 -0.3548 -1.2626 H 0 0 0 0 0 0 1.7553 -0.5379 -0.9861 H 0 0 0 0 0 0 6.0418 2.5469 -0.2990 H 0 0 0 0 0 0 -1.5185 2.4703 -3.0551 H 0 0 0 0 0 0 -3.2635 6.7817 2.3337 H 0 0 0 0 0 0 -1.6145 7.3408 2.1616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 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 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03647388 > 16_S_15_18_19_17 > -16.5517 > 0.000105573 > 1 > 16_S_15_18_19_17 > 16_S_15_18_19_17 > ZINC03647388-651 $$$$ ZINC03684800 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.7228 -1.1775 1.5223 C 0 0 0 0 0 0 -3.6134 -1.9045 0.1699 C 0 0 0 0 0 0 -3.9659 -1.0033 -1.0267 C 0 0 0 0 0 0 -2.3305 -2.6126 -0.0018 N 0 0 0 0 0 0 -2.5150 -4.0402 -0.2721 C 0 0 0 0 0 0 -2.5506 -4.8740 1.0198 C 0 0 0 0 0 0 -3.8765 -4.9482 1.5045 O 0 0 0 0 0 0 -1.0917 -2.0460 0.0748 C 0 0 0 0 0 0 0.0747 -2.8340 0.2316 C 0 0 0 0 0 0 1.3300 -2.2067 0.3013 C 0 0 0 0 0 0 1.3818 -0.8073 0.2123 C 0 0 0 0 0 0 0.1776 -0.0864 0.0586 C 0 0 0 0 0 0 -1.0134 -0.7002 -0.0089 N 0 0 0 0 0 0 0.1851 1.3133 -0.0294 N 0 0 0 0 0 0 1.3031 1.9357 0.0338 C 0 0 0 0 0 0 2.6650 1.2525 0.1903 C 0 0 0 0 0 0 2.6009 -0.0887 0.2729 N 0 0 0 0 0 0 3.7283 1.8667 0.2297 O 0 0 0 0 0 0 1.3134 3.4554 -0.0456 C 0 0 0 0 0 0 1.2135 4.1266 1.3156 C 0 0 0 0 0 0 -0.0462 4.3105 1.9261 C 0 0 0 0 0 0 -0.1367 4.9296 3.1884 C 0 0 0 0 0 0 1.0288 5.3672 3.8448 C 0 0 0 0 0 0 2.2865 5.1849 3.2399 C 0 0 0 0 0 0 2.3805 4.5660 1.9778 C 0 0 0 0 0 0 0.9405 5.9613 5.0577 F 0 0 0 0 0 0 -3.0343 -0.3363 1.5961 H 0 0 0 0 0 0 -4.7289 -0.7859 1.6705 H 0 0 0 0 0 0 -3.5108 -1.8576 2.3472 H 0 0 0 0 0 0 -4.4014 -2.6581 0.2037 H 0 0 0 0 0 0 -3.9203 -1.5595 -1.9628 H 0 0 0 0 0 0 -4.9761 -0.6065 -0.9282 H 0 0 0 0 0 0 -3.2919 -0.1516 -1.1131 H 0 0 0 0 0 0 -3.4119 -4.2155 -0.8681 H 0 0 0 0 0 0 -1.7001 -4.3833 -0.9095 H 0 0 0 0 0 0 -2.2148 -5.8903 0.8101 H 0 0 0 0 0 0 -1.8853 -4.4665 1.7827 H 0 0 0 0 0 0 -3.8693 -5.3545 2.3583 H 0 0 0 0 0 0 0.0367 -3.9077 0.3108 H 0 0 0 0 0 0 2.2290 -2.7924 0.4229 H 0 0 0 0 0 0 3.4655 -0.5930 0.3805 H 0 0 0 0 0 0 2.2118 3.7966 -0.5617 H 0 0 0 0 0 0 0.4780 3.7846 -0.6645 H 0 0 0 0 0 0 -0.9463 3.9709 1.4325 H 0 0 0 0 0 0 -1.0991 5.0687 3.6580 H 0 0 0 0 0 0 3.1780 5.5198 3.7490 H 0 0 0 0 0 0 3.3522 4.4241 1.5249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC03684800 > -23.2792 > 7.33146e-05 > 1 > ZINC03684800-652 $$$$ ZINC03684800 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.7077 -1.0803 1.4635 C 0 0 0 0 0 0 -3.6000 -1.8871 0.1541 C 0 0 0 0 0 0 -3.9268 -1.0451 -1.0942 C 0 0 0 0 0 0 -2.3296 -2.6324 0.0276 N 0 0 0 0 0 0 -2.5404 -4.0752 -0.1442 C 0 0 0 0 0 0 -2.5284 -4.8404 1.1921 C 0 0 0 0 0 0 -3.7247 -4.5646 1.8865 O 0 0 0 0 0 0 -1.0806 -2.0802 0.0518 C 0 0 0 0 0 0 0.1169 -2.8401 0.1292 C 0 0 0 0 0 0 1.3720 -2.1923 0.1471 C 0 0 0 0 0 0 1.4120 -0.7860 0.0856 C 0 0 0 0 0 0 0.2037 -0.0603 0.0065 C 0 0 0 0 0 0 0.1777 1.3366 -0.0495 N 0 0 0 0 0 0 1.2933 1.9755 -0.0184 C 0 0 0 0 0 0 2.6669 1.2965 0.0565 C 0 0 0 0 0 0 2.6211 -0.0491 0.1028 N 0 0 0 0 0 0 3.7259 1.9136 0.0706 O 0 0 0 0 0 0 1.2875 3.4982 -0.0420 C 0 0 0 0 0 0 1.1609 4.1074 1.3452 C 0 0 0 0 0 0 -0.1132 4.3790 1.8903 C 0 0 0 0 0 0 -0.2263 4.9361 3.1794 C 0 0 0 0 0 0 0.9300 5.2250 3.9277 C 0 0 0 0 0 0 2.2016 4.9601 3.3863 C 0 0 0 0 0 0 2.3189 4.4037 2.0974 C 0 0 0 0 0 0 0.8182 5.7535 5.1679 F 0 0 0 0 0 0 -3.0181 -0.2391 1.5146 H 0 0 0 0 0 0 -4.7132 -0.6733 1.5798 H 0 0 0 0 0 0 -3.5234 -1.7162 2.3305 H 0 0 0 0 0 0 -4.4074 -2.6180 0.2250 H 0 0 0 0 0 0 -3.9163 -1.6576 -1.9966 H 0 0 0 0 0 0 -4.9263 -0.6149 -1.0146 H 0 0 0 0 0 0 -3.2364 -0.2168 -1.2477 H 0 0 0 0 0 0 -3.4740 -4.2703 -0.6749 H 0 0 0 0 0 0 -1.7716 -4.4755 -0.8050 H 0 0 0 0 0 0 -2.4858 -5.9141 1.0004 H 0 0 0 0 0 0 -1.6657 -4.5875 1.8099 H 0 0 0 0 0 0 -3.8114 -5.1517 2.6281 H 0 0 0 0 0 0 0.1058 -3.9178 0.1853 H 0 0 0 0 0 0 2.2829 -2.7702 0.2103 H 0 0 0 0 0 0 3.5069 -0.5272 0.1569 H 0 0 0 0 0 0 2.1908 3.8743 -0.5251 H 0 0 0 0 0 0 0.4600 3.8438 -0.6627 H 0 0 0 0 0 0 -1.0090 4.1633 1.3258 H 0 0 0 0 0 0 -1.1984 5.1470 3.6003 H 0 0 0 0 0 0 3.0854 5.1882 3.9642 H 0 0 0 0 0 0 3.3025 4.2063 1.6930 H 0 0 0 0 0 0 -0.9584 -0.7331 -0.0084 N 0 3 0 0 0 0 -1.8108 -0.1729 -0.0604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 47 2 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 16 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03684800 > 36.7445 > 9.43262e-05 > 1 > ZINC03684800-653 $$$$ ZINC03684800 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.0842 -1.2962 1.0046 C 0 0 0 0 0 0 -3.6994 -2.1166 -0.2429 C 0 0 0 0 0 0 -3.8509 -1.3178 -1.5515 C 0 0 0 0 0 0 -2.3839 -2.7809 -0.1259 N 0 0 0 0 0 0 -2.4741 -4.2374 -0.2927 C 0 0 0 0 0 0 -2.6356 -4.9802 1.0466 C 0 0 0 0 0 0 -3.9348 -4.7467 1.5434 O 0 0 0 0 0 0 -1.1934 -2.1500 0.0996 C 0 0 0 0 0 0 0.0150 -2.8319 0.3908 C 0 0 0 0 0 0 1.2035 -2.1014 0.6054 C 0 0 0 0 0 0 1.1936 -0.6966 0.5297 C 0 0 0 0 0 0 -0.0396 -0.0594 0.2328 C 0 0 0 0 0 0 -0.1611 1.2791 0.1341 N 0 0 0 0 0 0 0.9677 2.0021 0.3352 C 0 0 0 0 0 0 2.2063 1.3766 0.6410 C 0 0 0 0 0 0 2.3107 0.0324 0.7321 N 0 0 0 0 0 0 3.3322 2.1028 0.8659 O 0 0 0 0 0 0 0.8334 3.5125 0.1897 C 0 0 0 0 0 0 1.2404 4.2740 1.4411 C 0 0 0 0 0 0 0.5527 4.0596 2.6554 C 0 0 0 0 0 0 0.9367 4.7555 3.8185 C 0 0 0 0 0 0 2.0055 5.6697 3.7737 C 0 0 0 0 0 0 2.6900 5.8906 2.5640 C 0 0 0 0 0 0 2.3088 5.1971 1.3982 C 0 0 0 0 0 0 2.3743 6.3346 4.8920 F 0 0 0 0 0 0 -3.4706 -0.4085 1.1495 H 0 0 0 0 0 0 -5.1188 -0.9575 0.9338 H 0 0 0 0 0 0 -4.0137 -1.9028 1.9086 H 0 0 0 0 0 0 -4.4616 -2.8963 -0.2931 H 0 0 0 0 0 0 -3.6468 -1.9437 -2.4213 H 0 0 0 0 0 0 -4.8726 -0.9502 -1.6592 H 0 0 0 0 0 0 -3.1945 -0.4505 -1.6057 H 0 0 0 0 0 0 -3.2941 -4.5013 -0.9629 H 0 0 0 0 0 0 -1.5843 -4.5979 -0.8089 H 0 0 0 0 0 0 -2.5180 -6.0538 0.8880 H 0 0 0 0 0 0 -1.8901 -4.6790 1.7837 H 0 0 0 0 0 0 -4.1141 -5.3345 2.2678 H 0 0 0 0 0 0 0.0678 -3.9077 0.4642 H 0 0 0 0 0 0 2.1303 -2.6093 0.8307 H 0 0 0 0 0 0 3.1587 2.9708 1.2042 H 0 0 0 0 0 0 1.4413 3.8305 -0.6585 H 0 0 0 0 0 0 -0.1958 3.7781 -0.0568 H 0 0 0 0 0 0 -0.2730 3.3637 2.7025 H 0 0 0 0 0 0 0.4134 4.5958 4.7501 H 0 0 0 0 0 0 3.5053 6.5995 2.5368 H 0 0 0 0 0 0 2.8406 5.3889 0.4762 H 0 0 0 0 0 0 -1.1421 -0.8007 0.0369 N 0 3 0 0 0 0 -1.9958 -0.2840 -0.1713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 47 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03684800 > 24.4232 > 9.1761e-05 > 1 > ZINC03684800-654 $$$$ ZINC03684800 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.0763 -1.3886 1.1218 C 0 0 0 0 0 0 -3.7203 -2.1328 -0.1776 C 0 0 0 0 0 0 -3.9435 -1.2796 -1.4386 C 0 0 0 0 0 0 -2.3848 -2.7586 -0.1363 N 0 0 0 0 0 0 -2.4385 -4.2012 -0.3862 C 0 0 0 0 0 0 -2.6061 -5.0089 0.9120 C 0 0 0 0 0 0 -3.9796 -5.1369 1.2209 O 0 0 0 0 0 0 -1.2085 -2.1104 0.1031 C 0 0 0 0 0 0 -0.0346 -2.8120 0.4432 C 0 0 0 0 0 0 1.1441 -2.0865 0.6739 C 0 0 0 0 0 0 1.1455 -0.6856 0.5655 C 0 0 0 0 0 0 -0.0830 -0.0452 0.2148 C 0 0 0 0 0 0 -1.1999 -0.7677 -0.0001 N 0 0 0 0 0 0 -0.1152 1.3053 0.0993 N 0 0 0 0 0 0 1.0192 2.0009 0.3225 C 0 0 0 0 0 0 2.2242 1.3518 0.6788 C 0 0 0 0 0 0 2.2832 0.0126 0.7942 N 0 0 0 0 0 0 3.3565 2.0584 0.9399 O 0 0 0 0 0 0 0.9231 3.5085 0.1441 C 0 0 0 0 0 0 1.2956 4.2892 1.3954 C 0 0 0 0 0 0 0.5786 4.0852 2.5941 C 0 0 0 0 0 0 0.9271 4.7988 3.7577 C 0 0 0 0 0 0 1.9902 5.7205 3.7279 C 0 0 0 0 0 0 2.7055 5.9291 2.5337 C 0 0 0 0 0 0 2.3598 5.2171 1.3680 C 0 0 0 0 0 0 2.3246 6.4059 4.8455 F 0 0 0 0 0 0 -3.4614 -0.5019 1.2727 H 0 0 0 0 0 0 -5.1160 -1.0621 1.1076 H 0 0 0 0 0 0 -3.9487 -2.0373 1.9884 H 0 0 0 0 0 0 -4.4567 -2.9353 -0.2397 H 0 0 0 0 0 0 -3.7240 -1.8494 -2.3414 H 0 0 0 0 0 0 -4.9796 -0.9478 -1.5031 H 0 0 0 0 0 0 -3.3183 -0.3873 -1.4486 H 0 0 0 0 0 0 -3.2281 -4.4490 -1.0972 H 0 0 0 0 0 0 -1.5209 -4.5032 -0.8912 H 0 0 0 0 0 0 -2.1998 -6.0117 0.7749 H 0 0 0 0 0 0 -2.0665 -4.5545 1.7444 H 0 0 0 0 0 0 -4.0670 -5.5435 2.0703 H 0 0 0 0 0 0 -0.0047 -3.8842 0.5440 H 0 0 0 0 0 0 2.0529 -2.6060 0.9390 H 0 0 0 0 0 0 3.1580 2.9157 1.2868 H 0 0 0 0 0 0 1.5688 3.7941 -0.6870 H 0 0 0 0 0 0 -0.0912 3.7855 -0.1478 H 0 0 0 0 0 0 -0.2402 3.3790 2.6257 H 0 0 0 0 0 0 0.3804 4.6429 4.6761 H 0 0 0 0 0 0 3.5179 6.6410 2.5176 H 0 0 0 0 0 0 2.9146 5.3940 0.4569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC03684800 > -14.8399 > 7.55998e-05 > 1 > ZINC03684800-655 $$$$ ZINC03684813 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.2930 5.6959 1.5839 C 0 0 0 0 0 0 4.6875 6.2104 2.8347 C 0 0 0 0 0 0 5.6758 5.5513 3.5894 C 0 0 0 0 0 0 6.2727 4.3776 3.0928 C 0 0 0 0 0 0 5.8810 3.8603 1.8423 C 0 0 0 0 0 0 4.8869 4.5165 1.0837 C 0 0 0 0 0 0 4.4582 3.9535 -0.2621 C 0 0 0 0 0 0 3.2636 3.0152 -0.1556 C 0 0 0 0 0 0 3.5781 1.5271 0.0428 C 0 0 0 0 0 0 2.4919 0.7396 0.1638 N 0 0 0 0 0 0 1.1654 1.2321 0.1123 C 0 0 0 0 0 0 0.0362 0.4004 0.2632 C 0 0 0 0 0 0 -1.2499 0.9817 0.2053 C 0 0 0 0 0 0 -1.3803 2.3732 -0.0133 C 0 0 0 0 0 0 0.9896 2.6206 -0.0886 C 0 0 0 0 0 0 2.0729 3.4948 -0.2240 N 0 0 0 0 0 0 -2.5790 2.9998 -0.0547 N 0 0 0 0 0 0 -3.6238 2.7840 0.9424 C 0 0 0 0 0 0 -4.8827 3.4862 0.4299 C 0 0 0 0 0 0 -4.3240 4.5961 -0.4492 C 0 0 0 0 0 0 -3.0694 3.9584 -1.0575 C 0 0 1 0 0 0 -3.3884 3.3607 -1.9129 H 0 0 0 0 0 0 -2.0513 5.0014 -1.5762 C 0 0 0 0 0 0 -1.4348 5.6854 -0.4995 O 0 0 0 0 0 0 4.7177 1.0773 0.0834 O 0 0 0 0 0 0 6.0485 6.0442 4.7928 F 0 0 0 0 0 0 3.5328 6.2113 1.0146 H 0 0 0 0 0 0 4.2368 7.1125 3.2215 H 0 0 0 0 0 0 7.0328 3.8780 3.6755 H 0 0 0 0 0 0 6.3477 2.9572 1.4728 H 0 0 0 0 0 0 5.3005 3.4420 -0.7306 H 0 0 0 0 0 0 4.2086 4.7777 -0.9311 H 0 0 0 0 0 0 0.1465 -0.6623 0.4242 H 0 0 0 0 0 0 -2.1215 0.3528 0.3184 H 0 0 0 0 0 0 -3.8125 1.7266 1.1287 H 0 0 0 0 0 0 -3.2975 3.2338 1.8818 H 0 0 0 0 0 0 -5.4769 2.7985 -0.1742 H 0 0 0 0 0 0 -5.5187 3.8586 1.2346 H 0 0 0 0 0 0 -5.0335 4.9427 -1.2018 H 0 0 0 0 0 0 -4.0542 5.4521 0.1725 H 0 0 0 0 0 0 -1.2878 4.5330 -2.1997 H 0 0 0 0 0 0 -2.5615 5.7253 -2.2146 H 0 0 0 0 0 0 -1.1514 6.5435 -0.7954 H 0 0 0 0 0 0 2.6630 -0.2440 0.3027 H 0 0 0 0 0 0 -0.2594 3.1116 -0.1393 N 0 3 0 0 0 0 -0.3833 4.1327 -0.2359 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 16 2 0 0 0 9 10 1 0 0 0 9 25 2 0 0 0 10 44 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 17 1 0 0 0 14 45 1 0 0 0 15 45 2 0 0 0 15 16 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03684813 > 21_S_17_23_20_22 > 50.4516 > 9.07033e-05 > 1 > 21_S_17_23_20_22 > 21_S_17_23_20_22 > ZINC03684813-656 $$$$ ZINC03684813 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.4504 5.0770 2.3593 C 0 0 0 0 0 0 5.2316 5.3044 3.5094 C 0 0 0 0 0 0 6.6077 5.0104 3.4975 C 0 0 0 0 0 0 7.2044 4.4906 2.3338 C 0 0 0 0 0 0 6.4268 4.2622 1.1811 C 0 0 0 0 0 0 5.0441 4.5506 1.1915 C 0 0 0 0 0 0 4.1969 4.2939 -0.0446 C 0 0 0 0 0 0 3.0782 3.2881 0.1928 C 0 0 0 0 0 0 3.3331 1.9574 0.6197 C 0 0 0 0 0 0 2.3286 1.0707 0.7944 N 0 0 0 0 0 0 1.0700 1.4963 0.5577 C 0 0 0 0 0 0 -0.0401 0.6447 0.7259 C 0 0 0 0 0 0 -1.3443 1.1226 0.4746 C 0 0 0 0 0 0 -1.5221 2.4547 0.0416 C 0 0 0 0 0 0 0.8276 2.8322 0.1358 C 0 0 0 0 0 0 1.8190 3.7269 -0.0481 N 0 0 0 0 0 0 -2.7420 2.9919 -0.1956 N 0 0 0 0 0 0 -3.8673 2.8426 0.7240 C 0 0 0 0 0 0 -5.1008 3.4105 0.0191 C 0 0 0 0 0 0 -4.5091 4.4259 -0.9481 C 0 0 0 0 0 0 -3.1823 3.7781 -1.3594 C 0 0 1 0 0 0 -3.4034 3.0533 -2.1449 H 0 0 0 0 0 0 -2.1677 4.7920 -1.9396 C 0 0 0 0 0 0 -1.6604 5.6402 -0.9243 O 0 0 0 0 0 0 4.5943 1.5260 0.8821 O 0 0 0 0 0 0 7.3553 5.2271 4.6034 F 0 0 0 0 0 0 3.3953 5.3112 2.3801 H 0 0 0 0 0 0 4.7822 5.7076 4.4054 H 0 0 0 0 0 0 8.2631 4.2738 2.3312 H 0 0 0 0 0 0 6.9062 3.8721 0.2936 H 0 0 0 0 0 0 4.8219 3.9258 -0.8594 H 0 0 0 0 0 0 3.7834 5.2451 -0.3835 H 0 0 0 0 0 0 0.1207 -0.3733 1.0507 H 0 0 0 0 0 0 -2.1852 0.4560 0.6061 H 0 0 0 0 0 0 -4.0291 1.8064 1.0216 H 0 0 0 0 0 0 -3.6515 3.4175 1.6262 H 0 0 0 0 0 0 -5.6113 2.6225 -0.5372 H 0 0 0 0 0 0 -5.8210 3.8499 0.7113 H 0 0 0 0 0 0 -5.1614 4.6371 -1.7967 H 0 0 0 0 0 0 -4.3288 5.3669 -0.4247 H 0 0 0 0 0 0 -1.3415 4.2823 -2.4384 H 0 0 0 0 0 0 -2.6541 5.3999 -2.7050 H 0 0 0 0 0 0 -1.4292 6.4803 -1.3066 H 0 0 0 0 0 0 5.1743 2.2177 1.1703 H 0 0 0 0 0 0 -0.4329 3.2330 -0.0945 N 0 3 0 0 0 0 -0.5847 4.2193 -0.3563 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 16 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 15 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 17 1 0 0 0 14 45 2 0 0 0 15 45 1 0 0 0 15 16 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03684813 > 21_S_17_23_20_22 > 37.7334 > 0.000101041 > 1 > 21_S_17_23_20_22 > 21_S_17_23_20_22 > ZINC03684813-657 $$$$ ZINC03768044 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.8859 12.4673 2.5686 C 0 0 0 0 0 0 -4.0150 12.4969 1.2940 C 0 0 1 0 0 0 -3.5646 13.4892 1.2451 H 0 0 0 0 0 0 -2.8584 11.4787 1.3891 C 0 0 0 0 0 0 -3.2961 10.0514 1.0807 C 0 0 0 0 0 0 -4.4189 9.7616 0.3850 C 0 0 0 0 0 0 -5.2983 10.8194 -0.1372 C 0 0 0 0 0 0 -6.3759 10.5702 -0.6771 O 0 0 0 0 0 0 -4.8080 12.2748 -0.0190 C 0 0 1 0 0 0 -4.1029 12.4023 -0.8408 H 0 0 0 0 0 0 -5.9316 13.3072 -0.2394 C 0 0 0 0 0 0 -2.4324 9.0891 1.5831 N 0 0 0 0 0 0 -2.6408 7.7117 1.3809 N 0 0 0 0 0 0 -1.7872 7.0309 0.5272 C 0 0 0 0 0 0 -1.5064 5.7399 0.6669 N 0 0 0 0 0 0 -0.6221 5.2558 -0.3089 C 0 0 0 0 0 0 -0.2461 6.2423 -1.1922 C 0 0 0 0 0 0 -0.9776 7.7838 -0.8382 S 0 0 0 0 0 0 -0.2088 3.8449 -0.2934 C 0 0 0 0 0 0 0.8840 3.4106 -1.0780 C 0 0 0 0 0 0 1.2796 2.0585 -1.0702 C 0 0 0 0 0 0 0.5846 1.1260 -0.2783 C 0 0 0 0 0 0 -0.5054 1.5453 0.5051 C 0 0 0 0 0 0 -0.9001 2.8977 0.4973 C 0 0 0 0 0 0 -1.1732 0.6336 1.2677 O 0 0 0 0 0 0 -4.2806 12.6380 3.4592 H 0 0 0 0 0 0 -5.6494 13.2449 2.5516 H 0 0 0 0 0 0 -5.3913 11.5096 2.6975 H 0 0 0 0 0 0 -2.3769 11.5331 2.3667 H 0 0 0 0 0 0 -2.0943 11.7452 0.6569 H 0 0 0 0 0 0 -4.7099 8.7417 0.1852 H 0 0 0 0 0 0 -5.5598 14.3257 -0.1302 H 0 0 0 0 0 0 -6.3512 13.2175 -1.2422 H 0 0 0 0 0 0 -6.7510 13.1684 0.4664 H 0 0 0 0 0 0 -1.5917 9.3746 2.0730 H 0 0 0 0 0 0 -3.0057 7.1666 2.1504 H 0 0 0 0 0 0 0.4127 6.1561 -2.0410 H 0 0 0 0 0 0 1.4337 4.1112 -1.6879 H 0 0 0 0 0 0 2.1172 1.7346 -1.6705 H 0 0 0 0 0 0 0.8865 0.0884 -0.2712 H 0 0 0 0 0 0 -1.7396 3.2159 1.0973 H 0 0 0 0 0 0 -1.8932 1.0025 1.7555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03768044 > 2_S_9_4_1_3 > 9_S_7_2_11_10 > 0.536504 > 0.000135189 > 1 > 2_S_9_4_1_3 > 9_S_7_2_11_10 > 2_S_9_4_1_3 > 9_S_7_2_11_10 > ZINC03768044-658 $$$$ ZINC03789780 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.0058 1.9511 1.7579 C 0 0 0 0 0 0 3.6305 2.5795 1.5075 C 0 0 0 0 0 0 2.4930 1.5493 1.5826 C 0 0 0 0 0 0 1.1079 2.1756 1.3345 C 0 0 0 0 0 0 -0.0288 1.1482 1.3485 C 0 0 0 0 0 0 0.0760 0.1313 2.0302 O 0 0 0 0 0 0 -1.1023 1.4584 0.6006 N 0 0 0 0 0 0 -2.3042 0.7260 0.3954 C 0 0 0 0 0 0 -2.4445 -0.6549 0.6711 C 0 0 0 0 0 0 -3.6655 -1.3096 0.4222 C 0 0 0 0 0 0 -4.7656 -0.6093 -0.1143 C 0 0 0 0 0 0 -4.6213 0.7652 -0.3935 C 0 0 0 0 0 0 -3.4025 1.4253 -0.1468 C 0 0 0 0 0 0 -6.0423 -1.2928 -0.3715 C 0 0 0 0 0 0 -7.1739 -0.9717 0.4151 C 0 0 0 0 0 0 -8.3575 -1.6597 0.1219 C 0 0 0 0 0 0 -8.4037 -2.6002 -0.8853 C 0 0 0 0 0 0 -9.7154 -3.0708 -0.8901 N 0 0 0 0 0 0 -10.0535 -3.7736 -1.5241 H 0 0 0 0 0 0 -10.4405 -2.4599 0.0575 C 0 0 0 0 0 0 -11.6238 -2.6530 0.3041 O 0 0 0 0 0 0 -9.6340 -1.5947 0.6885 N 0 0 0 0 0 0 -9.9053 -0.9959 1.4522 H 0 0 0 0 0 0 -7.3540 -2.9291 -1.6538 N 0 0 0 0 0 0 -6.1929 -2.2771 -1.3933 C 0 0 0 0 0 0 -5.0333 -2.6633 -2.2917 C 0 0 0 0 0 0 5.7941 2.7022 1.7005 H 0 0 0 0 0 0 5.0564 1.4928 2.7462 H 0 0 0 0 0 0 5.2285 1.1797 1.0200 H 0 0 0 0 0 0 3.6293 3.0600 0.5282 H 0 0 0 0 0 0 3.4591 3.3697 2.2398 H 0 0 0 0 0 0 2.5046 1.0689 2.5627 H 0 0 0 0 0 0 2.6690 0.7557 0.8544 H 0 0 0 0 0 0 1.1129 2.6938 0.3751 H 0 0 0 0 0 0 0.8980 2.9236 2.0996 H 0 0 0 0 0 0 -1.0630 2.3592 0.1532 H 0 0 0 0 0 0 -1.6284 -1.2381 1.0705 H 0 0 0 0 0 0 -3.7528 -2.3623 0.6498 H 0 0 0 0 0 0 -5.4505 1.3212 -0.8067 H 0 0 0 0 0 0 -3.3250 2.4783 -0.3743 H 0 0 0 0 0 0 -7.1252 -0.2358 1.2042 H 0 0 0 0 0 0 -4.3110 -3.2625 -1.7382 H 0 0 0 0 0 0 -5.3724 -3.2470 -3.1481 H 0 0 0 0 0 0 -4.5285 -1.7749 -2.6712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 14 25 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 24 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03789780 > -26.799 > 0.000123764 > 1 > ZINC03789780-659 $$$$ ZINC03798959 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -3.1593 0.6489 -0.3815 C 0 0 0 0 0 0 -1.8232 1.2080 0.0631 C 0 0 0 0 0 0 -0.7699 0.3355 0.4040 C 0 0 0 0 0 0 0.4716 0.8583 0.8126 C 0 0 0 0 0 0 0.6646 2.2513 0.8788 C 0 0 0 0 0 0 -0.3812 3.1331 0.5293 C 0 0 0 0 0 0 -1.6262 2.6032 0.1284 C 0 0 0 0 0 0 -0.2374 4.4705 0.6058 N 0 0 0 0 0 0 0.7424 5.3597 0.3256 C 0 0 0 0 0 0 0.6037 6.7380 0.5878 C 0 0 0 0 0 0 1.6865 7.5491 0.2060 C 0 0 0 0 0 0 2.8005 7.0448 -0.3670 N 0 0 0 0 0 0 2.8158 5.7404 -0.5397 C 0 0 0 0 0 0 1.8724 4.8715 -0.2304 N 0 0 0 0 0 0 3.9361 5.2325 -1.1092 N 0 0 0 0 0 0 -0.8454 7.5016 1.3321 S 0 0 0 0 0 0 -0.7980 8.9530 1.1057 O 0 0 0 0 0 0 -2.0333 6.7394 0.9173 O 0 0 0 0 0 0 -0.7113 7.2411 3.0337 N 0 0 0 0 0 0 0.0994 7.9947 3.8868 C 0 0 0 0 0 0 1.7636 7.9353 3.7925 S 0 0 0 0 0 0 -0.6193 8.6727 4.8219 N 0 0 0 0 0 0 -0.0713 9.5221 5.8839 C 0 0 0 0 0 0 -1.0270 10.6956 6.1387 C 0 0 0 0 0 0 0.1598 8.7016 7.1629 C 0 0 0 0 0 0 -3.9759 1.3062 -0.0816 H 0 0 0 0 0 0 -3.1809 0.5468 -1.4667 H 0 0 0 0 0 0 -3.3387 -0.3321 0.0594 H 0 0 0 0 0 0 -0.9075 -0.7352 0.3528 H 0 0 0 0 0 0 1.2798 0.1919 1.0751 H 0 0 0 0 0 0 1.6222 2.6379 1.1961 H 0 0 0 0 0 0 -2.4371 3.2649 -0.1401 H 0 0 0 0 0 0 -1.1298 4.9368 0.7119 H 0 0 0 0 0 0 1.6694 8.6177 0.3601 H 0 0 0 0 0 0 4.7460 5.8291 -1.1142 H 0 0 0 0 0 0 4.0662 4.2381 -1.0314 H 0 0 0 0 0 0 -1.6619 7.0488 3.3352 H 0 0 0 0 0 0 -1.6244 8.6402 4.7674 H 0 0 0 0 0 0 0.8813 9.9510 5.5680 H 0 0 0 0 0 0 -2.0059 10.3565 6.4795 H 0 0 0 0 0 0 -0.6265 11.3636 6.9024 H 0 0 0 0 0 0 -1.1718 11.2898 5.2354 H 0 0 0 0 0 0 0.8680 7.8901 6.9902 H 0 0 0 0 0 0 0.5738 9.3248 7.9565 H 0 0 0 0 0 0 -0.7661 8.2625 7.5354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03798959 > -100.007 > 0.000126754 > 1 > ZINC03798959-660 $$$$ ZINC03808110 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.4568 -1.5589 3.0082 C 0 0 0 0 0 0 1.1000 -2.0141 3.5399 C 0 0 0 0 0 0 -0.0905 -2.1045 2.7520 C 0 0 0 0 0 0 -1.3153 -2.5222 3.3821 C 0 0 0 0 0 0 -1.3369 -2.8534 4.7723 C 0 0 0 0 0 0 -2.3849 -3.3126 5.6799 C 0 0 0 0 0 0 -1.9014 -3.4795 6.9607 C 0 0 0 0 0 0 -0.2113 -3.1216 7.1486 S 0 0 0 0 0 0 -0.0897 -2.7185 5.4473 C 0 0 0 0 0 0 -2.7128 -3.9339 8.1349 C 0 0 0 0 0 0 -4.2287 -3.8719 7.8643 C 0 0 1 0 0 0 -4.5766 -2.8413 7.9547 H 0 0 0 0 0 0 -4.5633 -4.3753 6.4491 C 0 0 0 0 0 0 -3.8329 -3.5822 5.3476 C 0 0 0 0 0 0 -4.9197 -4.6749 8.7974 O 0 0 0 0 0 0 -2.4734 -2.6358 2.6944 N 0 0 0 0 0 0 -0.0010 -1.7760 1.2900 C 0 0 0 0 0 0 0.9265 -2.1465 0.5710 O 0 0 0 0 0 0 -1.0093 -0.9928 0.8623 O 0 0 0 0 0 0 -0.9560 -0.4325 -0.4431 C 0 0 0 0 0 0 -0.0503 0.7825 -0.4774 C 0 0 0 0 0 0 -0.4212 1.9659 0.1863 C 0 0 0 0 0 0 0.4638 3.0577 0.1558 C 0 0 0 0 0 0 1.6587 3.0133 -0.4611 N 0 0 0 0 0 0 2.0091 1.8829 -1.1024 C 0 0 0 0 0 0 1.1930 0.7392 -1.1323 C 0 0 0 0 0 0 2.3659 -0.6328 2.4375 H 0 0 0 0 0 0 3.1730 -1.3714 3.8093 H 0 0 0 0 0 0 2.8882 -2.3187 2.3540 H 0 0 0 0 0 0 -2.4302 -4.9630 8.3634 H 0 0 0 0 0 0 -2.4655 -3.3465 9.0199 H 0 0 0 0 0 0 -4.2743 -5.4257 6.3786 H 0 0 0 0 0 0 -5.6405 -4.3503 6.2754 H 0 0 0 0 0 0 -4.3532 -2.6356 5.1939 H 0 0 0 0 0 0 -3.9228 -4.1396 4.4147 H 0 0 0 0 0 0 -4.9625 -4.2379 9.6366 H 0 0 0 0 0 0 -2.5900 -2.2279 1.7746 H 0 0 0 0 0 0 -3.3365 -2.8529 3.1772 H 0 0 0 0 0 0 -1.9611 -0.1252 -0.7325 H 0 0 0 0 0 0 -0.6319 -1.1716 -1.1780 H 0 0 0 0 0 0 -1.3658 2.0485 0.7037 H 0 0 0 0 0 0 0.2118 3.9834 0.6520 H 0 0 0 0 0 0 2.9718 1.8847 -1.5921 H 0 0 0 0 0 0 1.5274 -0.1504 -1.6475 H 0 0 0 0 0 0 1.0592 -2.3216 4.8525 N 0 3 0 0 0 0 1.9117 -2.2543 5.4144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 45 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03808110 > 11_R_15_10_13_12 > 44.3701 > 8.32871e-05 > 1 > 11_R_15_10_13_12 > 11_R_15_10_13_12 > ZINC03808110-661 $$$$ ZINC03817267 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.1357 1.0887 -0.0733 C 0 0 0 0 0 0 -0.7281 1.6489 1.2248 C 0 0 0 0 0 0 -0.0206 1.1013 2.4575 C 0 0 0 0 0 0 -0.3317 -0.1550 3.0500 C 0 0 0 0 0 0 -1.3367 -0.9958 2.5174 C 0 0 0 0 0 0 -1.6275 -2.2311 3.1229 C 0 0 0 0 0 0 -0.9200 -2.6423 4.2649 C 0 0 0 0 0 0 0.0831 -1.8153 4.7956 C 0 0 0 0 0 0 0.3971 -0.5755 4.2092 C 0 0 0 0 0 0 1.3803 0.1647 4.7700 N 0 0 0 0 0 0 1.6600 1.3343 4.1813 C 0 0 0 0 0 0 1.0127 1.8340 3.0652 C 0 0 0 0 0 0 1.5987 3.1756 2.6874 C 0 0 0 0 0 0 2.6309 3.3595 3.7140 N 0 0 0 0 0 0 2.6788 2.2806 4.5972 C 0 0 0 0 0 0 3.5506 2.2331 5.6099 C 0 0 0 0 0 0 4.4739 3.3446 5.7927 C 0 0 0 0 0 0 4.4069 4.4141 4.9428 C 0 0 0 0 0 0 3.4441 4.4374 3.8168 C 0 0 0 0 0 0 3.3588 5.3629 3.0078 O 0 0 0 0 0 0 5.3198 5.6319 5.0773 C 0 0 0 0 0 0 5.4961 3.2621 6.9260 C 0 0 1 0 0 0 6.3328 3.9332 6.7337 H 0 0 0 0 0 0 4.8637 3.5973 8.2878 C 0 0 0 0 0 0 5.8816 3.6302 9.4366 C 0 0 0 0 0 0 6.0619 1.9683 6.9852 O 0 0 0 0 0 0 -2.5785 -3.0162 2.6103 N 0 0 0 0 0 0 -0.2210 0.0025 -0.1127 H 0 0 0 0 0 0 0.9214 1.3414 -0.1603 H 0 0 0 0 0 0 -0.6489 1.4959 -0.9445 H 0 0 0 0 0 0 -0.6525 2.7361 1.2140 H 0 0 0 0 0 0 -1.7970 1.4442 1.2815 H 0 0 0 0 0 0 -1.8880 -0.7050 1.6386 H 0 0 0 0 0 0 -1.1350 -3.5885 4.7394 H 0 0 0 0 0 0 0.6316 -2.1294 5.6688 H 0 0 0 0 0 0 2.0368 3.1515 1.6887 H 0 0 0 0 0 0 0.8509 3.9679 2.7403 H 0 0 0 0 0 0 3.5516 1.3780 6.2698 H 0 0 0 0 0 0 6.2765 5.4377 4.5921 H 0 0 0 0 0 0 4.8873 6.5211 4.6168 H 0 0 0 0 0 0 5.5003 5.8897 6.1202 H 0 0 0 0 0 0 4.3833 4.5748 8.2237 H 0 0 0 0 0 0 4.0691 2.8881 8.5232 H 0 0 0 0 0 0 5.4014 3.9044 10.3759 H 0 0 0 0 0 0 6.3547 2.6580 9.5782 H 0 0 0 0 0 0 6.6708 4.3567 9.2413 H 0 0 0 0 0 0 5.4123 1.3626 7.3061 H 0 0 0 0 0 0 -2.7856 -3.9241 3.0017 H 0 0 0 0 0 0 -3.0806 -2.7702 1.7696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 12 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 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 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 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03817267 > 22_R_26_17_24_23 > -28.1088 > 0.000132513 > 1 > 22_R_26_17_24_23 > 22_R_26_17_24_23 > ZINC03817267-662 $$$$ ZINC03817839 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -6.2318 4.0165 0.0944 C 0 0 0 0 0 0 -4.8328 4.5405 0.0126 C 0 0 0 0 0 0 -4.4538 5.8571 -0.1013 C 0 0 0 0 0 0 -2.7112 6.0063 -0.1647 S 0 0 0 0 0 0 -2.5715 4.2531 -0.0290 C 0 0 0 0 0 0 -3.7604 3.6472 0.0534 N 0 0 0 0 0 0 -1.2773 3.5684 -0.0107 C 0 0 0 0 0 0 -0.0595 4.2765 -0.1209 C 0 0 0 0 0 0 1.1678 3.5866 -0.0999 C 0 0 0 0 0 0 1.1809 2.1803 0.0302 C 0 0 0 0 0 0 -0.0294 1.4560 0.1469 C 0 0 0 0 0 0 -1.2422 2.1638 0.1223 C 0 0 0 0 0 0 -0.0279 0.1201 0.2781 N 0 0 0 0 0 0 1.1513 -0.4882 0.2976 C 0 0 0 0 0 0 2.3447 0.0873 0.1924 N 0 0 0 0 0 0 2.3606 1.4138 0.0594 C 0 0 0 0 0 0 3.5808 1.9507 -0.0467 N 0 0 0 0 0 0 -5.3072 6.9631 -0.1634 N 0 0 0 0 0 0 -4.8166 8.3248 -0.0147 C 0 0 0 0 0 0 -4.5065 8.6479 1.4604 C 0 0 0 0 0 0 -4.0164 10.0953 1.6237 C 0 0 0 0 0 0 -5.0313 11.0965 1.0493 C 0 0 0 0 0 0 -5.3562 10.7732 -0.4178 C 0 0 0 0 0 0 -5.8439 9.3239 -0.5746 C 0 0 0 0 0 0 -6.7987 4.2794 -0.7983 H 0 0 0 0 0 0 -6.2500 2.9307 0.1899 H 0 0 0 0 0 0 -6.7534 4.4327 0.9559 H 0 0 0 0 0 0 -0.0515 5.3530 -0.2206 H 0 0 0 0 0 0 2.0904 4.1408 -0.1774 H 0 0 0 0 0 0 -2.1643 1.6097 0.2097 H 0 0 0 0 0 0 1.1400 -1.5629 0.4052 H 0 0 0 0 0 0 4.3589 1.3184 -0.1528 H 0 0 0 0 0 0 3.7055 2.8903 -0.3819 H 0 0 0 0 0 0 -6.3088 6.8375 -0.1393 H 0 0 0 0 0 0 -3.9031 8.4358 -0.6008 H 0 0 0 0 0 0 -5.3986 8.4959 2.0695 H 0 0 0 0 0 0 -3.7511 7.9655 1.8506 H 0 0 0 0 0 0 -3.0576 10.2136 1.1171 H 0 0 0 0 0 0 -3.8370 10.3099 2.6777 H 0 0 0 0 0 0 -4.6411 12.1118 1.1304 H 0 0 0 0 0 0 -5.9470 11.0703 1.6418 H 0 0 0 0 0 0 -4.4681 10.9268 -1.0323 H 0 0 0 0 0 0 -6.1133 11.4628 -0.7925 H 0 0 0 0 0 0 -6.0298 9.1160 -1.6293 H 0 0 0 0 0 0 -6.7994 9.2081 -0.0612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 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 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03817839 > -103.102 > 0.000115638 > 1 > ZINC03817839-663 $$$$ ZINC03817845 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.1823 6.0144 0.8209 C 0 0 0 0 0 0 0.5498 5.1626 1.9436 N 0 0 0 0 0 0 1.0636 5.6519 3.1254 C 0 0 0 0 0 0 1.3765 4.7446 4.0520 C 0 0 0 0 0 0 0.9752 3.1166 3.5293 S 0 0 0 0 0 0 0.3953 3.7784 1.9178 C 0 0 0 0 0 0 -0.0863 3.1505 0.8937 N 0 0 0 0 0 0 -0.2207 1.7021 0.9528 C 0 0 2 0 0 0 0.6293 1.2581 1.4754 H 0 0 0 0 0 0 -0.2054 1.1359 -0.4818 C 0 0 0 0 0 0 -1.4727 1.5063 -1.2746 C 0 0 0 0 0 0 -2.7445 1.0652 -0.5336 C 0 0 0 0 0 0 -2.7859 1.6591 0.8836 C 0 0 2 0 0 0 -2.8617 2.7464 0.8234 H 0 0 0 0 0 0 -1.5230 1.2837 1.6793 C 0 0 0 0 0 0 -3.9244 1.1668 1.5599 O 0 0 0 0 0 0 1.8485 4.9506 5.4342 C 0 0 0 0 0 0 1.5719 6.1650 6.0973 C 0 0 0 0 0 0 2.0368 6.3764 7.4094 C 0 0 0 0 0 0 2.7885 5.3722 8.0593 C 0 0 0 0 0 0 3.0883 4.1559 7.4008 C 0 0 0 0 0 0 2.6128 3.9621 6.0904 C 0 0 0 0 0 0 3.8131 3.2003 8.0031 N 0 0 0 0 0 0 4.2349 3.4447 9.2377 C 0 0 0 0 0 0 4.0094 4.5427 9.9519 N 0 0 0 0 0 0 3.2904 5.5014 9.3676 C 0 0 0 0 0 0 3.0854 6.5860 10.1223 N 0 0 0 0 0 0 -0.8831 5.9184 0.6082 H 0 0 0 0 0 0 0.3987 7.0633 1.0226 H 0 0 0 0 0 0 0.7328 5.7181 -0.0730 H 0 0 0 0 0 0 1.1626 6.7232 3.2173 H 0 0 0 0 0 0 -0.1199 0.0493 -0.4357 H 0 0 0 0 0 0 0.6817 1.4843 -1.0128 H 0 0 0 0 0 0 -1.4990 2.5847 -1.4368 H 0 0 0 0 0 0 -1.4392 1.0472 -2.2627 H 0 0 0 0 0 0 -3.6240 1.3718 -1.1004 H 0 0 0 0 0 0 -2.7725 -0.0243 -0.4798 H 0 0 0 0 0 0 -1.5697 1.7211 2.6767 H 0 0 0 0 0 0 -1.5070 0.2036 1.8312 H 0 0 0 0 0 0 -4.6983 1.4860 1.1211 H 0 0 0 0 0 0 0.9936 6.9384 5.6103 H 0 0 0 0 0 0 1.8198 7.3092 7.9065 H 0 0 0 0 0 0 2.8592 3.0331 5.6014 H 0 0 0 0 0 0 4.8179 2.6695 9.7128 H 0 0 0 0 0 0 2.3560 7.2388 9.8926 H 0 0 0 0 0 0 3.3556 6.5280 11.0920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 17 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 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 26 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03817845 > 8_R_7_15_10_9 > 13_R_16_15_12_14 > -87.5009 > 8.22278e-05 > 1 > 8_R_7_15_10_9 > 13_R_16_15_12_14 > 8_R_7_15_10_9 > 13_R_16_15_12_14 > ZINC03817845-664 $$$$ ZINC03817995 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.8846 -0.3828 -0.0985 C 0 0 0 0 0 0 -5.4662 -0.2594 0.4917 C 0 0 0 0 0 0 -4.7553 0.9638 -0.1694 C 0 0 0 0 0 0 -3.2639 1.1415 0.2040 C 0 0 0 0 0 0 -2.5626 -0.1842 0.1564 C 0 0 0 0 0 0 -3.2111 -1.3774 0.1741 C 0 0 0 0 0 0 -2.2534 -2.3604 0.1118 N 0 0 0 0 0 0 -2.4290 -3.3567 0.1044 H 0 0 0 0 0 0 -1.0043 -1.8496 0.0641 N 0 0 0 0 0 0 -1.1777 -0.5258 0.0941 C 0 0 0 0 0 0 0.0040 0.3457 0.0596 C 0 0 0 0 0 0 1.2440 -0.1660 -0.0085 N 0 0 0 0 0 0 1.3783 -1.1647 -0.0395 H 0 0 0 0 0 0 2.1390 0.8850 -0.0263 C 0 0 0 0 0 0 3.5388 0.9898 -0.0881 C 0 0 0 0 0 0 4.1416 2.2634 -0.0885 C 0 0 0 0 0 0 3.3178 3.4187 -0.0267 C 0 0 0 0 0 0 1.9122 3.3010 0.0368 C 0 0 0 0 0 0 1.3004 2.0321 0.0377 C 0 0 0 0 0 0 -0.0358 1.6814 0.0928 N 0 0 0 0 0 0 5.5160 2.2917 -0.1491 O 0 0 0 0 0 0 6.1677 3.5554 -0.1435 C 0 0 0 0 0 0 7.6847 3.3275 -0.1908 C 0 0 0 0 0 0 8.1279 3.2107 -1.5295 O 0 0 0 0 0 0 -4.6862 -1.5875 0.2410 C 0 0 0 0 0 0 -5.5977 -0.0198 2.0102 C 0 0 0 0 0 0 -7.4266 -1.2228 0.3376 H 0 0 0 0 0 0 -7.4726 0.5170 0.0866 H 0 0 0 0 0 0 -6.8580 -0.5359 -1.1781 H 0 0 0 0 0 0 -4.8046 0.8369 -1.2522 H 0 0 0 0 0 0 -5.2957 1.8878 0.0406 H 0 0 0 0 0 0 -2.7996 1.8614 -0.4710 H 0 0 0 0 0 0 -3.1828 1.5752 1.2009 H 0 0 0 0 0 0 4.1568 0.1076 -0.1390 H 0 0 0 0 0 0 3.7406 4.4119 -0.0294 H 0 0 0 0 0 0 1.2880 4.1788 0.0822 H 0 0 0 0 0 0 5.8432 4.1837 -0.9749 H 0 0 0 0 0 0 5.9189 4.0713 0.7851 H 0 0 0 0 0 0 8.1989 4.1782 0.2581 H 0 0 0 0 0 0 7.9603 2.4439 0.3867 H 0 0 0 0 0 0 9.0174 2.8918 -1.5313 H 0 0 0 0 0 0 -4.9974 -2.0174 -0.7118 H 0 0 0 0 0 0 -4.9308 -2.3330 0.9985 H 0 0 0 0 0 0 -4.6210 0.0347 2.4927 H 0 0 0 0 0 0 -6.1192 0.9139 2.2237 H 0 0 0 0 0 0 -6.1532 -0.8221 2.4969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03817995 > 11.3332 > 9.41951e-05 > 1 > ZINC03817995-665 $$$$ ZINC03817995 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -6.8598 -0.4525 -0.2655 C 0 0 0 0 0 0 -5.4729 -0.3001 0.3893 C 0 0 0 0 0 0 -4.7580 0.9362 -0.2398 C 0 0 0 0 0 0 -3.2907 1.1469 0.2041 C 0 0 0 0 0 0 -2.5527 -0.1629 0.1820 C 0 0 0 0 0 0 -3.1829 -1.3687 0.1679 C 0 0 0 0 0 0 -2.2095 -2.3380 0.1394 N 0 0 0 0 0 0 -2.3760 -3.3391 0.1192 H 0 0 0 0 0 0 -0.9671 -1.8078 0.1451 N 0 0 0 0 0 0 -1.1640 -0.4950 0.1766 C 0 0 0 0 0 0 0.0142 0.3656 0.1978 C 0 0 0 0 0 0 1.2913 -0.0909 0.1599 N 0 0 0 0 0 0 1.4808 -1.0864 0.1112 H 0 0 0 0 0 0 2.1746 0.9831 0.1956 C 0 0 0 0 0 0 3.5630 1.0412 0.1765 C 0 0 0 0 0 0 4.1603 2.3184 0.2136 C 0 0 0 0 0 0 3.3559 3.4851 0.2896 C 0 0 0 0 0 0 1.9450 3.4172 0.3136 C 0 0 0 0 0 0 1.3808 2.1470 0.2616 C 0 0 0 0 0 0 5.5339 2.3370 0.1876 O 0 0 0 0 0 0 6.1904 3.5518 -0.1567 C 0 0 0 0 0 0 7.6417 3.2276 -0.5325 C 0 0 0 0 0 0 7.6828 2.7617 -1.8670 O 0 0 0 0 0 0 -4.6555 -1.6105 0.1740 C 0 0 0 0 0 0 -5.6808 -0.0655 1.9001 C 0 0 0 0 0 0 -7.4042 -1.3041 0.1453 H 0 0 0 0 0 0 -7.4767 0.4332 -0.1072 H 0 0 0 0 0 0 -6.7838 -0.6050 -1.3429 H 0 0 0 0 0 0 -4.7593 0.8070 -1.3237 H 0 0 0 0 0 0 -5.3320 1.8460 -0.0564 H 0 0 0 0 0 0 -2.8279 1.8845 -0.4512 H 0 0 0 0 0 0 -3.2807 1.5737 1.2077 H 0 0 0 0 0 0 4.1893 0.1620 0.1213 H 0 0 0 0 0 0 3.8163 4.4626 0.3364 H 0 0 0 0 0 0 1.3558 4.3220 0.3688 H 0 0 0 0 0 0 5.6984 4.0721 -0.9809 H 0 0 0 0 0 0 6.1776 4.2119 0.7117 H 0 0 0 0 0 0 8.2526 4.1291 -0.4677 H 0 0 0 0 0 0 8.0725 2.4932 0.1498 H 0 0 0 0 0 0 8.5769 2.5464 -2.0919 H 0 0 0 0 0 0 -4.9200 -2.0497 -0.7891 H 0 0 0 0 0 0 -4.9173 -2.3606 0.9217 H 0 0 0 0 0 0 -4.7326 0.0038 2.4338 H 0 0 0 0 0 0 -6.2325 0.8562 2.0898 H 0 0 0 0 0 0 -6.2469 -0.8787 2.3566 H 0 0 0 0 0 0 0.0529 1.7236 0.2624 N 0 3 0 0 0 0 -0.7809 2.2929 0.3053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 2 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 33 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03817995 > 25.8599 > 0.000116777 > 1 > ZINC03817995-666 $$$$ ZINC03819467 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.2468 -2.2325 -0.0022 C 0 0 0 0 0 0 -3.7214 -2.0483 -0.1647 C 0 0 0 0 0 0 -3.3939 -2.2391 -1.6577 C 0 0 0 0 0 0 -3.0372 -3.1532 0.6623 C 0 0 0 0 0 0 -3.2784 -0.6797 0.3057 C 0 0 0 0 0 0 -2.0496 -0.0415 0.3748 C 0 0 0 0 0 0 -2.1881 1.2481 0.9014 N 0 0 0 0 0 0 -3.4871 1.3597 1.1346 C 0 0 0 0 0 0 -4.1700 0.2625 0.8041 N 0 0 0 0 0 0 -5.1664 0.1394 0.9017 H 0 0 0 0 0 0 -0.7423 -0.5943 -0.0318 C 0 0 0 0 0 0 0.4700 0.0027 0.0421 C 0 0 0 0 0 0 1.6485 -0.7296 -0.4272 C 0 0 0 0 0 0 1.6436 -1.8588 -0.9086 O 0 0 0 0 0 0 2.8019 -0.0559 -0.2978 N 0 0 0 0 0 0 3.6339 -0.5114 -0.6340 H 0 0 0 0 0 0 2.9466 1.2317 0.2435 C 0 0 0 0 0 0 4.1605 1.8222 0.3362 C 0 0 0 0 0 0 5.4773 1.2379 0.0224 C 0 0 0 0 0 0 6.4439 2.0517 -0.6063 C 0 0 0 0 0 0 7.7093 1.5325 -0.9444 C 0 0 0 0 0 0 8.0196 0.1904 -0.6540 C 0 0 0 0 0 0 7.0656 -0.6284 -0.0233 C 0 0 0 0 0 0 5.8008 -0.1085 0.3117 C 0 0 0 0 0 0 7.3636 -1.9168 0.2634 F 0 0 0 0 0 0 1.7611 1.9801 0.6800 C 0 0 0 0 0 0 1.7697 3.1213 1.1325 O 0 0 0 0 0 0 0.6113 1.3019 0.5495 N 0 0 0 0 0 0 -0.2538 1.7479 0.8381 H 0 0 0 0 0 0 -5.8058 -1.5007 -0.5867 H 0 0 0 0 0 0 -5.5653 -3.2194 -0.3407 H 0 0 0 0 0 0 -5.5552 -2.1392 1.0398 H 0 0 0 0 0 0 -2.3262 -2.1846 -1.8622 H 0 0 0 0 0 0 -3.7360 -3.2091 -2.0204 H 0 0 0 0 0 0 -3.8769 -1.4741 -2.2669 H 0 0 0 0 0 0 -3.2619 -3.0455 1.7241 H 0 0 0 0 0 0 -3.3720 -4.1452 0.3571 H 0 0 0 0 0 0 -1.9535 -3.1419 0.5614 H 0 0 0 0 0 0 -3.9433 2.2473 1.5494 H 0 0 0 0 0 0 -0.7785 -1.5932 -0.4365 H 0 0 0 0 0 0 4.2094 2.8239 0.7451 H 0 0 0 0 0 0 6.2147 3.0826 -0.8383 H 0 0 0 0 0 0 8.4413 2.1636 -1.4272 H 0 0 0 0 0 0 8.9881 -0.2140 -0.9093 H 0 0 0 0 0 0 5.0977 -0.7522 0.8187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 M END > ZINC03819467 > -17.3288 > 0.0001029 > 1 > ZINC03819467-667 $$$$ ZINC03819467 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.4898 -1.0553 -1.3906 C 0 0 0 0 0 0 -3.6862 -1.8906 -0.3746 C 0 0 0 0 0 0 -2.5879 -2.6553 -1.1372 C 0 0 0 0 0 0 -4.6173 -2.9203 0.2955 C 0 0 0 0 0 0 -3.1232 -0.9643 0.6859 C 0 0 0 0 0 0 -1.8604 -0.6032 1.1135 C 0 0 0 0 0 0 -3.2878 0.5482 2.3429 C 0 0 0 0 0 0 -3.9678 -0.2211 1.4807 N 0 0 0 0 0 0 -4.9806 -0.2625 1.4156 H 0 0 0 0 0 0 -0.5532 -1.0686 0.6281 C 0 0 0 0 0 0 0.5420 -0.3167 0.3717 C 0 0 0 0 0 0 1.7875 -1.0014 0.0058 C 0 0 0 0 0 0 1.9034 -2.2116 -0.1416 O 0 0 0 0 0 0 2.8399 -0.1843 -0.1522 N 0 0 0 0 0 0 3.7147 -0.6094 -0.4204 H 0 0 0 0 0 0 2.8277 1.2113 0.0039 C 0 0 0 0 0 0 3.9554 1.9458 -0.1330 C 0 0 0 0 0 0 5.3322 1.4569 -0.3320 C 0 0 0 0 0 0 6.1835 2.1687 -1.2044 C 0 0 0 0 0 0 7.5002 1.7266 -1.4417 C 0 0 0 0 0 0 7.9788 0.5653 -0.8058 C 0 0 0 0 0 0 7.1408 -0.1490 0.0690 C 0 0 0 0 0 0 5.8251 0.2932 0.3037 C 0 0 0 0 0 0 7.5959 -1.2625 0.6878 F 0 0 0 0 0 0 1.5601 1.9025 0.2604 C 0 0 0 0 0 0 1.3974 3.1133 0.3457 O 0 0 0 0 0 0 0.5047 1.0875 0.4129 N 0 0 0 0 0 0 -0.3818 1.5547 0.4787 H 0 0 0 0 0 0 -3.8630 -0.3060 -1.8768 H 0 0 0 0 0 0 -4.9029 -1.6858 -2.1801 H 0 0 0 0 0 0 -5.3309 -0.5346 -0.9325 H 0 0 0 0 0 0 -2.0222 -3.3196 -0.4836 H 0 0 0 0 0 0 -3.0191 -3.2876 -1.9153 H 0 0 0 0 0 0 -1.8879 -1.9833 -1.6355 H 0 0 0 0 0 0 -5.4676 -2.4552 0.7944 H 0 0 0 0 0 0 -5.0267 -3.6167 -0.4386 H 0 0 0 0 0 0 -4.0849 -3.5172 1.0378 H 0 0 0 0 0 0 -3.7080 1.2151 3.0811 H 0 0 0 0 0 0 -0.4537 -2.1455 0.5740 H 0 0 0 0 0 0 3.8826 3.0218 -0.0284 H 0 0 0 0 0 0 5.8289 3.0601 -1.7033 H 0 0 0 0 0 0 8.1442 2.2777 -2.1122 H 0 0 0 0 0 0 8.9878 0.2219 -0.9828 H 0 0 0 0 0 0 5.2172 -0.2621 1.0014 H 0 0 0 0 0 0 -1.9899 0.3205 2.1159 N 0 3 0 0 0 0 -1.2205 0.7239 2.6421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 45 2 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 27 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03819467 > 32.42 > 0.000118065 > 1 > ZINC03819467-668 $$$$ ZINC03819621 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 6.4462 -2.2458 -1.9602 C 0 0 0 0 0 0 6.8766 -1.0572 -1.3135 O 0 0 0 0 0 0 7.5979 -1.1660 -0.1426 C 0 0 0 0 0 0 8.1320 -2.3978 0.3176 C 0 0 0 0 0 0 8.8886 -2.4584 1.5026 C 0 0 0 0 0 0 9.1279 -1.2892 2.2438 C 0 0 0 0 0 0 8.6031 -0.0632 1.7977 C 0 0 0 0 0 0 7.8358 0.0114 0.6138 C 0 0 0 0 0 0 7.2908 1.3192 0.2191 C 0 0 0 0 0 0 5.9642 1.6726 -0.1842 C 0 0 0 0 0 0 6.0126 3.0113 -0.3857 C 0 0 0 0 0 0 7.2889 3.4283 -0.1020 N 0 0 0 0 0 0 8.0752 2.3991 0.2751 N 0 0 0 0 0 0 7.6352 4.3767 -0.1504 H 0 0 0 0 0 0 4.8560 3.8425 -0.8021 C 0 0 0 0 0 0 3.7211 2.9423 -1.3496 C 0 0 0 0 0 0 3.5056 1.7025 -0.5769 N 0 0 0 0 0 0 4.7029 0.8664 -0.3531 C 0 0 0 0 0 0 2.2655 1.1816 -0.4008 C 0 0 0 0 0 0 1.1474 2.0046 -0.1787 C 0 0 0 0 0 0 -0.0772 1.3551 -0.0182 C 0 0 0 0 0 0 -0.2022 0.0310 -0.0745 N 0 0 0 0 0 0 0.9221 -0.6455 -0.2859 C 0 0 0 0 0 0 2.1393 -0.1527 -0.4488 N 0 0 0 0 0 0 0.8106 -2.4243 -0.3678 S 0 0 0 0 0 0 -0.9608 -2.7093 -0.0923 C 0 0 0 0 0 0 -1.2019 2.0367 0.2028 N 0 0 0 0 0 0 5.7983 -1.9833 -2.7964 H 0 0 0 0 0 0 7.2898 -2.8084 -2.3616 H 0 0 0 0 0 0 5.8708 -2.8824 -1.2864 H 0 0 0 0 0 0 7.9835 -3.3161 -0.2284 H 0 0 0 0 0 0 9.2911 -3.4027 1.8389 H 0 0 0 0 0 0 9.7122 -1.3295 3.1516 H 0 0 0 0 0 0 8.7850 0.8366 2.3677 H 0 0 0 0 0 0 5.1555 4.5749 -1.5520 H 0 0 0 0 0 0 4.4926 4.4000 0.0615 H 0 0 0 0 0 0 3.9977 2.6206 -2.3546 H 0 0 0 0 0 0 2.8109 3.5264 -1.4739 H 0 0 0 0 0 0 4.5412 0.2356 0.5224 H 0 0 0 0 0 0 4.7846 0.1857 -1.1998 H 0 0 0 0 0 0 1.2314 3.0760 -0.1075 H 0 0 0 0 0 0 -1.1780 -3.7764 -0.1147 H 0 0 0 0 0 0 -1.2628 -2.3136 0.8775 H 0 0 0 0 0 0 -1.5497 -2.2186 -0.8674 H 0 0 0 0 0 0 -2.0548 1.5299 0.3827 H 0 0 0 0 0 0 -1.2084 3.0304 0.3649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03819621 > -107.325 > 0.000100241 > 1 > ZINC03819621-669 $$$$ ZINC03824971 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.7094 7.7094 -6.9252 C 0 0 0 0 0 0 4.0296 8.3957 -5.7896 N 0 0 0 0 0 0 2.7953 7.9544 -5.3897 C 0 0 0 0 0 0 2.1383 8.5658 -4.2876 C 0 0 0 0 0 0 2.8106 9.4763 -3.5559 C 0 0 0 0 0 0 4.1245 9.7784 -3.9707 N 0 0 0 0 0 0 4.5861 9.5347 -5.2465 C 0 0 0 0 0 0 5.7750 10.4493 -6.0056 S 0 0 0 0 0 0 4.9434 10.5815 -3.0370 C 0 0 0 0 0 0 2.3081 10.1255 -2.4286 N 0 0 0 0 0 0 0.9301 10.2797 -1.9784 C 0 0 0 0 0 0 0.7564 11.5453 -1.1305 C 0 0 0 0 0 0 -0.6562 11.7026 -0.6626 C 0 0 0 0 0 0 -1.5665 12.6275 -1.1097 C 0 0 0 0 0 0 -2.7627 12.4424 -0.4364 N 0 0 0 0 0 0 -3.5853 13.0098 -0.5840 H 0 0 0 0 0 0 -2.6629 11.4042 0.4656 C 0 0 0 0 0 0 -1.3274 10.9205 0.3434 C 0 0 0 0 0 0 -0.9522 9.8405 1.1771 C 0 0 0 0 0 0 -1.8667 9.2675 2.0853 C 0 0 0 0 0 0 -3.1807 9.7649 2.1805 C 0 0 0 0 0 0 -3.5820 10.8402 1.3665 C 0 0 0 0 0 0 0.8293 8.0799 -3.9839 C 0 0 0 0 0 0 -0.2068 7.5840 -3.8712 N 0 0 0 0 0 0 5.7956 7.8077 -6.8903 H 0 0 0 0 0 0 4.5250 6.6363 -6.9124 H 0 0 0 0 0 0 4.3632 8.1128 -7.8776 H 0 0 0 0 0 0 1.2662 6.5914 -5.7612 H 0 0 0 0 0 0 6.0151 10.4400 -3.1890 H 0 0 0 0 0 0 4.7271 11.6456 -3.1492 H 0 0 0 0 0 0 4.7702 10.3022 -1.9970 H 0 0 0 0 0 0 2.9509 10.7247 -1.9213 H 0 0 0 0 0 0 0.6366 9.4001 -1.4026 H 0 0 0 0 0 0 0.2585 10.3433 -2.8356 H 0 0 0 0 0 0 1.0580 12.4222 -1.7049 H 0 0 0 0 0 0 1.4193 11.5063 -0.2649 H 0 0 0 0 0 0 -1.4609 13.4074 -1.8523 H 0 0 0 0 0 0 0.0527 9.4530 1.1226 H 0 0 0 0 0 0 -1.5599 8.4450 2.7170 H 0 0 0 0 0 0 -3.8778 9.3243 2.8805 H 0 0 0 0 0 0 -4.5873 11.2270 1.4400 H 0 0 0 0 0 0 2.1837 6.9298 -6.0529 N 0 3 0 0 0 0 2.5893 6.4731 -6.8606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 2 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 3 0 0 0 28 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03824971 > 119.461 > 6.1579e-05 > 1 > ZINC03824971-670 $$$$ ZINC03848307 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -7.7997 -1.0658 -1.7114 C 0 0 0 0 0 0 -6.6501 -1.3355 -0.7608 C 0 0 0 0 0 0 -6.7013 -2.3335 0.2301 C 0 0 0 0 0 0 -5.5693 -2.4506 1.0549 C 0 0 0 0 0 0 -4.4968 -1.6725 0.8840 N 0 0 0 0 0 0 -4.5583 -0.7782 -0.0896 C 0 0 0 0 0 0 -5.5690 -0.5598 -0.9160 N 0 0 0 0 0 0 -3.1432 0.2653 -0.3445 S 0 0 0 0 0 0 -2.1251 -0.1494 1.1129 C 0 0 0 0 0 0 -0.8331 0.6543 1.2347 C 0 0 0 0 0 0 -0.1870 0.5853 2.2773 O 0 0 0 0 0 0 -0.4893 1.4017 0.1708 N 0 0 0 0 0 0 0.6324 2.2505 -0.0328 C 0 0 0 0 0 0 0.5759 3.1370 -1.1301 C 0 0 0 0 0 0 1.6519 4.0018 -1.4091 C 0 0 0 0 0 0 2.7998 3.9838 -0.5953 C 0 0 0 0 0 0 2.8703 3.0972 0.4953 C 0 0 0 0 0 0 1.7950 2.2317 0.7759 C 0 0 0 0 0 0 -5.5328 -3.3608 2.0654 O 0 0 0 0 0 0 -7.9163 -3.2274 0.4232 C 0 0 0 0 0 0 -8.6648 -2.8270 1.6854 C 0 0 0 0 0 0 -8.2706 -3.2051 2.7881 O 0 0 0 0 0 0 -9.6868 -2.0017 1.4486 O 0 0 0 0 0 0 -10.4373 -1.5089 2.5448 C 0 0 0 0 0 0 -8.7148 -0.8616 -1.1558 H 0 0 0 0 0 0 -7.5927 -0.2024 -2.3449 H 0 0 0 0 0 0 -7.9658 -1.9260 -2.3594 H 0 0 0 0 0 0 -1.8692 -1.2089 1.0836 H 0 0 0 0 0 0 -2.7156 0.0112 2.0155 H 0 0 0 0 0 0 -1.1740 1.3778 -0.5714 H 0 0 0 0 0 0 -0.2969 3.1655 -1.7661 H 0 0 0 0 0 0 1.5961 4.6795 -2.2485 H 0 0 0 0 0 0 3.6262 4.6468 -0.8080 H 0 0 0 0 0 0 3.7514 3.0766 1.1200 H 0 0 0 0 0 0 1.8904 1.5583 1.6141 H 0 0 0 0 0 0 -6.3848 -3.4684 2.4708 H 0 0 0 0 0 0 -8.5878 -3.1843 -0.4332 H 0 0 0 0 0 0 -7.5907 -4.2641 0.5152 H 0 0 0 0 0 0 -10.8926 -2.3273 3.1042 H 0 0 0 0 0 0 -9.8040 -0.9348 3.2226 H 0 0 0 0 0 0 -11.2334 -0.8559 2.1876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03848307 > -163.787 > 8.33103e-05 > 1 > ZINC03848307-671 $$$$ ZINC03848773 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.8894 4.2547 0.9939 C 0 0 0 0 0 0 -0.8853 3.1848 0.5260 C 0 0 0 0 0 0 -0.9278 1.9825 1.4984 C 0 0 0 0 0 0 0.2829 1.0693 1.3586 C 0 0 0 0 0 0 0.0111 -0.1421 1.8663 O 0 0 0 0 0 0 1.4710 1.3896 0.8014 C 0 0 0 0 0 0 1.6370 2.7596 0.2556 C 0 0 0 0 0 0 2.6070 3.1012 -0.4210 O 0 0 0 0 0 0 0.5385 3.7922 0.5334 C 0 0 0 0 0 0 2.7497 0.1576 0.7243 S 0 0 0 0 0 0 4.1861 1.1074 1.0906 C 0 0 0 0 0 0 4.4557 1.5732 2.3089 N 0 0 0 0 0 0 5.6339 2.2711 2.1758 N 0 0 0 0 0 0 5.9755 2.1786 0.8854 C 0 0 0 0 0 0 5.1149 1.4229 0.1683 N 0 0 0 0 0 0 5.1572 1.0567 -1.2384 C 0 0 0 0 0 0 7.1650 2.8345 0.3498 C 0 0 0 0 0 0 8.4114 2.6644 0.9888 C 0 0 0 0 0 0 9.5640 3.2892 0.4735 C 0 0 0 0 0 0 9.4754 4.0924 -0.6789 C 0 0 0 0 0 0 8.2321 4.2741 -1.3168 C 0 0 0 0 0 0 7.0801 3.6472 -0.8019 C 0 0 0 0 0 0 10.5976 4.6917 -1.1670 O 0 0 0 0 0 0 -1.2892 2.7337 -0.8962 C 0 0 0 0 0 0 -1.8929 5.1175 0.3265 H 0 0 0 0 0 0 -2.9061 3.8607 1.0253 H 0 0 0 0 0 0 -1.6509 4.6188 1.9942 H 0 0 0 0 0 0 -1.8493 1.4128 1.3635 H 0 0 0 0 0 0 -0.9382 2.3366 2.5307 H 0 0 0 0 0 0 0.7915 -0.6695 1.7705 H 0 0 0 0 0 0 0.7507 4.2378 1.5054 H 0 0 0 0 0 0 0.6146 4.5943 -0.2010 H 0 0 0 0 0 0 4.5856 1.7796 -1.8208 H 0 0 0 0 0 0 6.1870 1.0396 -1.5950 H 0 0 0 0 0 0 4.7297 0.0648 -1.3839 H 0 0 0 0 0 0 8.4811 2.0543 1.8781 H 0 0 0 0 0 0 10.5165 3.1555 0.9659 H 0 0 0 0 0 0 8.1482 4.8936 -2.1974 H 0 0 0 0 0 0 6.1255 3.7981 -1.2854 H 0 0 0 0 0 0 10.4429 5.2441 -1.9172 H 0 0 0 0 0 0 -0.6469 1.9404 -1.2798 H 0 0 0 0 0 0 -2.3107 2.3514 -0.9148 H 0 0 0 0 0 0 -1.2404 3.5620 -1.6041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 30 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03848773 > 2.40434 > 8.9961e-05 > 1 > ZINC03848773-672 $$$$ ZINC03848773 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.5792 3.8901 1.3486 C 0 0 0 0 0 0 -0.7046 2.9772 0.4692 C 0 0 0 0 0 0 -0.7008 1.5513 1.0825 C 0 0 0 0 0 0 0.3452 0.6332 0.4387 C 0 0 0 0 0 0 0.0454 -0.4846 0.0227 O 0 0 0 0 0 0 1.7815 1.1503 0.3722 C 0 0 0 0 0 0 1.7483 2.5816 -0.1806 C 0 0 0 0 0 0 2.5469 2.9451 -1.0436 O 0 0 0 0 0 0 0.7358 3.5535 0.4352 C 0 0 0 0 0 0 2.5608 1.0411 2.0224 S 0 0 0 0 0 0 3.8977 2.1608 1.7883 C 0 0 0 0 0 0 3.9643 3.3317 2.4159 N 0 0 0 0 0 0 5.1080 3.9306 1.9422 N 0 0 0 0 0 0 5.6365 3.0757 1.0596 C 0 0 0 0 0 0 4.9260 1.9310 0.9493 N 0 0 0 0 0 0 5.1957 0.7597 0.1313 C 0 0 0 0 0 0 6.8538 3.3817 0.3150 C 0 0 0 0 0 0 8.0139 3.7975 1.0018 C 0 0 0 0 0 0 9.1939 4.0876 0.2892 C 0 0 0 0 0 0 9.2179 3.9701 -1.1132 C 0 0 0 0 0 0 8.0597 3.5644 -1.8060 C 0 0 0 0 0 0 6.8804 3.2722 -1.0925 C 0 0 0 0 0 0 10.3655 4.2543 -1.7906 O 0 0 0 0 0 0 -1.3110 2.9531 -0.9535 C 0 0 0 0 0 0 -1.6141 4.9080 0.9574 H 0 0 0 0 0 0 -2.6065 3.5269 1.4049 H 0 0 0 0 0 0 -1.1987 3.9483 2.3695 H 0 0 0 0 0 0 -1.6844 1.0894 0.9911 H 0 0 0 0 0 0 -0.4786 1.6004 2.1490 H 0 0 0 0 0 0 2.3427 0.5280 -0.3237 H 0 0 0 0 0 0 1.0768 3.7791 1.4466 H 0 0 0 0 0 0 0.7633 4.4938 -0.1163 H 0 0 0 0 0 0 4.7424 0.8874 -0.8519 H 0 0 0 0 0 0 6.2711 0.6229 0.0151 H 0 0 0 0 0 0 4.7879 -0.1347 0.6026 H 0 0 0 0 0 0 7.9960 3.8958 2.0779 H 0 0 0 0 0 0 10.0805 4.4050 0.8192 H 0 0 0 0 0 0 8.0619 3.4779 -2.8825 H 0 0 0 0 0 0 5.9896 2.9749 -1.6271 H 0 0 0 0 0 0 10.2841 4.1905 -2.7294 H 0 0 0 0 0 0 -0.7462 2.3254 -1.6437 H 0 0 0 0 0 0 -2.3339 2.5737 -0.9415 H 0 0 0 0 0 0 -1.3442 3.9540 -1.3867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 30 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03848773 > 2.70285 > 0.000104142 > 1 > ZINC03848773-673 $$$$ ZINC03848933 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.4815 0.3593 -1.1588 C 0 0 0 0 0 0 -1.3506 1.2547 -1.6798 C 0 0 0 0 0 0 -0.6493 2.0137 -0.5603 C 0 0 0 0 0 0 -1.0184 3.3561 -0.3328 C 0 0 0 0 0 0 -0.4282 4.0944 0.7075 C 0 0 0 0 0 0 0.5306 3.4914 1.5394 C 0 0 0 0 0 0 0.9112 2.1493 1.3354 C 0 0 0 0 0 0 0.3364 1.4106 0.2679 C 0 0 0 0 0 0 0.7063 0.0543 0.0987 N 0 0 0 0 0 0 1.5225 -0.4288 -0.8501 C 0 0 0 0 0 0 1.9247 0.2317 -1.8056 O 0 0 0 0 0 0 1.9271 -1.8922 -0.7224 C 0 0 0 0 0 0 1.8819 -2.5226 0.9877 S 0 0 0 0 0 0 2.5964 -4.1347 0.7706 C 0 0 0 0 0 0 3.0410 -4.7092 1.8804 N 0 0 0 0 0 0 3.5692 -5.9230 1.7375 C 0 0 0 0 0 0 3.6531 -6.5662 0.4987 C 0 0 0 0 0 0 3.1432 -5.8545 -0.5960 C 0 0 0 0 0 0 2.6120 -4.6352 -0.4570 N 0 0 0 0 0 0 3.1780 -6.3966 -1.8437 O 0 0 0 0 0 0 4.0186 -6.4991 2.8520 N 0 0 0 0 0 0 1.9532 1.5420 2.2662 C 0 0 0 0 0 0 3.3780 1.6997 1.7220 C 0 0 0 0 0 0 -2.9753 -0.1599 -1.9801 H 0 0 0 0 0 0 -2.1027 -0.3944 -0.4686 H 0 0 0 0 0 0 -3.2345 0.9464 -0.6327 H 0 0 0 0 0 0 -1.7577 1.9694 -2.3956 H 0 0 0 0 0 0 -0.6322 0.6657 -2.2473 H 0 0 0 0 0 0 -1.7640 3.8267 -0.9566 H 0 0 0 0 0 0 -0.7154 5.1230 0.8705 H 0 0 0 0 0 0 0.9762 4.0664 2.3379 H 0 0 0 0 0 0 0.5392 -0.5677 0.8752 H 0 0 0 0 0 0 1.2685 -2.4924 -1.3504 H 0 0 0 0 0 0 2.9379 -2.0073 -1.1153 H 0 0 0 0 0 0 4.0838 -7.5501 0.4001 H 0 0 0 0 0 0 3.5746 -7.2504 -1.8686 H 0 0 0 0 0 0 3.9435 -6.0007 3.7262 H 0 0 0 0 0 0 4.4439 -7.4115 2.8702 H 0 0 0 0 0 0 1.8826 2.0254 3.2412 H 0 0 0 0 0 0 1.7351 0.4898 2.4486 H 0 0 0 0 0 0 3.4887 1.2090 0.7547 H 0 0 0 0 0 0 3.6326 2.7515 1.5891 H 0 0 0 0 0 0 4.1075 1.2617 2.4030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 35 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03848933 > -155.046 > 7.67186e-05 > 1 > ZINC03848933-674 $$$$ ZINC03849380 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.8322 -2.1189 -0.5601 C 0 0 0 0 0 0 5.3899 -1.7083 0.7120 C 0 0 0 0 0 0 4.3300 -0.7887 0.8283 C 0 0 0 0 0 0 3.7086 -0.2725 -0.3325 C 0 0 0 0 0 0 4.1537 -0.6912 -1.6081 C 0 0 0 0 0 0 5.2143 -1.6109 -1.7188 C 0 0 0 0 0 0 2.6250 0.6565 -0.2159 N 0 0 0 0 0 0 1.3757 0.1180 -0.1069 C 0 0 0 0 0 0 1.1790 -1.1000 -0.1520 O 0 0 0 0 0 0 0.1328 1.0115 0.0984 C 0 0 2 0 0 0 -0.9763 0.6349 -0.8823 C 0 0 0 0 0 0 -2.2139 0.8446 -0.6424 N 0 0 0 0 0 0 -3.1971 0.5069 -1.6614 C 0 0 1 0 0 0 -2.8481 0.8519 -2.6394 H 0 0 0 0 0 0 -3.4342 -1.0184 -1.7651 C 0 0 0 0 0 0 -4.1542 -1.5919 -0.5353 C 0 0 0 0 0 0 -5.4745 -0.8531 -0.2796 C 0 0 0 0 0 0 -5.2265 0.6508 -0.0986 C 0 0 0 0 0 0 -4.4999 1.2699 -1.3147 C 0 0 1 0 0 0 -5.1744 1.2451 -2.1729 H 0 0 0 0 0 0 0.5187 2.4866 -0.0869 C 0 0 0 0 0 0 -0.3618 3.3523 -0.1277 O 0 0 0 0 0 0 1.8038 2.8331 -0.1833 N 0 0 0 0 0 0 2.8808 2.0129 -0.2259 C 0 0 0 0 0 0 4.3687 2.7597 -0.3132 S 0 0 0 0 0 0 6.6477 -2.8231 -0.6469 H 0 0 0 0 0 0 5.8669 -2.0987 1.5996 H 0 0 0 0 0 0 4.0034 -0.4819 1.8111 H 0 0 0 0 0 0 3.6922 -0.3084 -2.5061 H 0 0 0 0 0 0 5.5577 -1.9265 -2.6935 H 0 0 0 0 0 0 -0.6320 0.1860 -1.8199 H 0 0 0 0 0 0 -0.2240 0.8668 1.1183 H 0 0 0 0 0 0 -4.0397 -1.2251 -2.6493 H 0 0 0 0 0 0 -2.4973 -1.5541 -1.9259 H 0 0 0 0 0 0 -3.5084 -1.5188 0.3416 H 0 0 0 0 0 0 -4.3461 -2.6564 -0.6810 H 0 0 0 0 0 0 -5.9575 -1.2614 0.6100 H 0 0 0 0 0 0 -6.1646 -1.0265 -1.1072 H 0 0 0 0 0 0 -4.6359 0.7934 0.8087 H 0 0 0 0 0 0 -6.1802 1.1519 0.0738 H 0 0 0 0 0 0 -4.9080 3.1667 -0.5890 H 0 0 0 0 0 0 -3.3562 2.5952 -0.3868 H 0 0 0 0 0 0 2.0106 3.8203 -0.2375 H 0 0 0 0 0 0 -4.1458 2.6697 -1.0217 N 0 3 0 0 0 0 -3.8303 3.1387 -1.8559 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 21 1 0 0 0 10 32 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 41 44 1 0 0 0 42 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03849380 > 10_R_8_21_11_32 > 13_S_12_19_15_14 > 19_R_44_13_18_20 > 11.1761 > 7.47999e-05 > 1 > 10_R_8_21_11_32 > 13_S_12_19_15_14 > 19_R_44_13_18_20 > 10_R_8_21_11_32 > 13_S_12_19_15_14 > 19_R_44_13_18_20 > ZINC03849380-675 $$$$ ZINC03849380 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.8008 3.0963 -0.7556 C 0 0 0 0 0 0 -2.3490 3.0152 0.5752 C 0 0 0 0 0 0 -1.0065 3.3054 0.8845 C 0 0 0 0 0 0 -0.1079 3.6775 -0.1426 C 0 0 0 0 0 0 -0.5665 3.7578 -1.4786 C 0 0 0 0 0 0 -1.9101 3.4658 -1.7813 C 0 0 0 0 0 0 1.2526 3.9924 0.1715 N 0 0 0 0 0 0 1.4999 5.2789 0.5387 C 0 0 0 0 0 0 0.6340 6.1706 0.5038 O 0 0 0 0 0 0 2.9055 5.7271 1.0166 C 0 0 2 0 0 0 3.3264 7.1069 0.4776 C 0 0 0 0 0 0 2.8004 9.3179 -0.5326 C 0 0 1 0 0 0 3.8625 9.5301 -0.3880 H 0 0 0 0 0 0 2.5582 9.0518 -2.0321 C 0 0 0 0 0 0 1.0667 8.8080 -2.3358 C 0 0 0 0 0 0 0.1924 9.9724 -1.8395 C 0 0 0 0 0 0 0.4463 10.3060 -0.3582 C 0 0 0 0 0 0 1.9481 10.5533 -0.0943 C 0 0 1 0 0 0 2.2540 11.3998 -0.7144 H 0 0 0 0 0 0 3.9288 4.6471 0.6128 C 0 0 0 0 0 0 5.1262 4.9240 0.6418 O 0 0 0 0 0 0 3.5096 3.4303 0.2579 N 0 0 0 0 0 0 2.2302 3.0204 0.0712 C 0 0 0 0 0 0 2.0102 1.4136 -0.2898 S 0 0 0 0 0 0 -3.8298 2.8607 -0.9918 H 0 0 0 0 0 0 -3.0342 2.7167 1.3565 H 0 0 0 0 0 0 -0.6778 3.2229 1.9102 H 0 0 0 0 0 0 0.1038 4.0233 -2.2827 H 0 0 0 0 0 0 -2.2598 3.5103 -2.8034 H 0 0 0 0 0 0 4.3885 7.2574 0.2806 H 0 0 0 0 0 0 2.9007 5.7657 2.1067 H 0 0 0 0 0 0 2.9070 9.9045 -2.6188 H 0 0 0 0 0 0 3.1496 8.2022 -2.3787 H 0 0 0 0 0 0 0.7267 7.8705 -1.8927 H 0 0 0 0 0 0 0.9273 8.6858 -3.4125 H 0 0 0 0 0 0 -0.8625 9.7341 -1.9949 H 0 0 0 0 0 0 0.3847 10.8548 -2.4541 H 0 0 0 0 0 0 0.0592 9.4982 0.2653 H 0 0 0 0 0 0 -0.1398 11.1910 -0.1004 H 0 0 0 0 0 0 1.6314 11.8105 1.4934 H 0 0 0 0 0 0 1.9193 10.2728 1.9728 H 0 0 0 0 0 0 4.2181 2.7244 0.0961 H 0 0 0 0 0 0 2.1851 10.9825 1.3056 N 0 3 0 0 0 0 3.1547 11.2345 1.4492 H 0 0 0 0 0 0 2.4921 8.0854 0.2417 N 0 3 0 0 0 0 1.4920 7.8185 0.2675 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 10 31 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 45 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 12 45 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 40 43 1 0 0 0 41 43 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 M CHG 2 43 1 45 1 M END > ZINC03849380 > 10_R_8_20_11_31 > 12_S_45_18_14_13 > 18_R_43_12_17_19 > 132.441 > 7.83021e-05 > 1 > 10_R_8_20_11_31 > 12_S_45_18_14_13 > 18_R_43_12_17_19 > 10_R_8_20_11_31 > 12_S_45_18_14_13 > 18_R_43_12_17_19 > ZINC03849380-676 $$$$ ZINC03849630 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 8.2626 7.3162 2.7771 C 0 0 0 0 0 0 8.7988 6.7009 1.4763 C 0 0 0 0 0 0 8.6284 7.6182 0.2374 C 0 0 1 0 0 0 9.3258 8.4204 0.4598 H 0 0 0 0 0 0 9.2401 7.0128 -1.0464 C 0 0 0 0 0 0 7.2213 8.1236 0.0373 N 0 0 0 0 0 0 6.2413 7.1918 -0.2238 C 0 0 0 0 0 0 6.5064 5.9888 -0.3189 O 0 0 0 0 0 0 4.8514 7.6610 -0.3866 C 0 0 0 0 0 0 3.8000 6.8376 -0.6338 C 0 0 0 0 0 0 3.8078 5.4576 -0.7898 N 0 0 0 0 0 0 2.6370 4.7201 -0.9233 N 0 0 0 0 0 0 2.6421 3.3903 -0.7640 C 0 0 0 0 0 0 3.6688 2.7578 -0.5174 O 0 0 0 0 0 0 1.3269 2.7000 -0.9855 C 0 0 0 0 0 0 1.3041 1.3985 -1.5337 C 0 0 0 0 0 0 0.0810 0.7298 -1.7375 C 0 0 0 0 0 0 -1.1301 1.3543 -1.3840 C 0 0 0 0 0 0 -1.1172 2.6441 -0.8200 C 0 0 0 0 0 0 0.1059 3.3137 -0.6165 C 0 0 0 0 0 0 4.6142 9.0966 -0.2683 C 0 0 0 0 0 0 3.5112 9.6324 -0.3746 O 0 0 0 0 0 0 5.6800 9.8590 -0.0330 N 0 0 0 0 0 0 6.9675 9.4832 0.1231 C 0 0 0 0 0 0 8.0300 10.7454 0.3946 S 0 0 0 0 0 0 7.1818 7.4509 2.7457 H 0 0 0 0 0 0 8.4851 6.6713 3.6276 H 0 0 0 0 0 0 8.7190 8.2875 2.9712 H 0 0 0 0 0 0 8.3389 5.7249 1.3207 H 0 0 0 0 0 0 9.8612 6.4902 1.6094 H 0 0 0 0 0 0 8.7836 6.0652 -1.3312 H 0 0 0 0 0 0 9.1461 7.6974 -1.8899 H 0 0 0 0 0 0 10.3044 6.8175 -0.9094 H 0 0 0 0 0 0 2.8089 7.2581 -0.7443 H 0 0 0 0 0 0 4.6607 4.9115 -0.6456 H 0 0 0 0 0 0 1.8068 5.2212 -1.1993 H 0 0 0 0 0 0 2.2323 0.9111 -1.7997 H 0 0 0 0 0 0 0.0740 -0.2643 -2.1610 H 0 0 0 0 0 0 -2.0677 0.8396 -1.5372 H 0 0 0 0 0 0 -2.0470 3.1164 -0.5365 H 0 0 0 0 0 0 0.0952 4.2940 -0.1628 H 0 0 0 0 0 0 5.5025 10.8490 0.0382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 M END > ZINC03849630 > 3_R_6_2_5_4 > 21.8636 > 9.08358e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03849630-677 $$$$ ZINC03849632 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.2880 -0.3015 -0.1427 C 0 0 0 0 0 0 0.4546 0.6781 1.0282 C 0 0 0 0 0 0 -0.6966 1.7109 1.1441 C 0 0 2 0 0 0 -0.5344 2.3216 0.2609 H 0 0 0 0 0 0 -0.4737 2.7331 2.2818 C 0 0 0 0 0 0 -2.0734 1.0949 1.1677 N 0 0 0 0 0 0 -2.3857 0.2748 2.2292 C 0 0 0 0 0 0 -1.5804 0.0716 3.1439 O 0 0 0 0 0 0 -3.7144 -0.3675 2.2534 C 0 0 0 0 0 0 -4.1313 -1.2042 3.2386 C 0 0 0 0 0 0 -3.4416 -1.6029 4.3762 N 0 0 0 0 0 0 -3.9430 -2.5615 5.2492 N 0 0 0 0 0 0 -3.1478 -3.1495 6.1522 C 0 0 0 0 0 0 -1.9569 -2.8625 6.2712 O 0 0 0 0 0 0 -3.8167 -4.1290 7.0734 C 0 0 0 0 0 0 -4.8750 -4.9538 6.6225 C 0 0 0 0 0 0 -5.4812 -5.8763 7.4985 C 0 0 0 0 0 0 -5.0297 -5.9890 8.8272 C 0 0 0 0 0 0 -3.9662 -5.1847 9.2786 C 0 0 0 0 0 0 -3.3594 -4.2628 8.4030 C 0 0 0 0 0 0 -4.6162 -0.0757 1.1431 C 0 0 0 0 0 0 -5.7498 -0.5405 1.0246 O 0 0 0 0 0 0 -4.1608 0.7560 0.2085 N 0 0 0 0 0 0 -2.9597 1.3690 0.1384 C 0 0 0 0 0 0 -2.7631 2.3580 -1.1954 S 0 0 0 0 0 0 -0.5794 -0.9475 -0.0097 H 0 0 0 0 0 0 0.1720 0.2301 -1.0879 H 0 0 0 0 0 0 1.1627 -0.9462 -0.2318 H 0 0 0 0 0 0 1.3933 1.2176 0.8926 H 0 0 0 0 0 0 0.5869 0.1174 1.9536 H 0 0 0 0 0 0 -1.2743 3.4728 2.3111 H 0 0 0 0 0 0 0.4597 3.2770 2.1318 H 0 0 0 0 0 0 -0.4095 2.2694 3.2660 H 0 0 0 0 0 0 -5.1232 -1.6343 3.1875 H 0 0 0 0 0 0 -2.4669 -1.3323 4.5285 H 0 0 0 0 0 0 -4.9331 -2.7473 5.2087 H 0 0 0 0 0 0 -5.2223 -4.8980 5.6011 H 0 0 0 0 0 0 -6.2887 -6.5042 7.1498 H 0 0 0 0 0 0 -5.4925 -6.6985 9.4980 H 0 0 0 0 0 0 -3.6113 -5.2769 10.2951 H 0 0 0 0 0 0 -2.5374 -3.6529 8.7525 H 0 0 0 0 0 0 -4.7972 0.9546 -0.5480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 M END > ZINC03849632 > 3_S_6_2_5_4 > 21.8639 > 6.76678e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03849632-678 $$$$ ZINC03849642 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -5.9017 1.9448 1.4644 C 0 0 0 0 0 0 -5.1758 1.0924 0.4174 C 0 0 0 0 0 0 -3.6977 1.4773 0.2689 C 0 0 0 0 0 0 -2.9721 0.6175 -0.7846 C 0 0 0 0 0 0 -1.5453 0.9959 -0.9223 N 0 0 0 0 0 0 -0.6297 0.3912 -0.1092 C 0 0 0 0 0 0 -0.9823 -0.4485 0.7303 O 0 0 0 0 0 0 0.7873 0.7766 -0.2678 C 0 0 0 0 0 0 1.7914 0.2485 0.4775 C 0 0 0 0 0 0 1.6985 -0.7133 1.4772 N 0 0 0 0 0 0 2.8123 -1.1059 2.2289 N 0 0 0 0 0 0 3.5781 -2.2068 2.0547 C 0 0 0 0 0 0 4.8166 -2.5405 3.1090 S 0 0 0 0 0 0 3.1967 -2.8917 0.9451 N 0 0 0 0 0 0 3.7200 -4.0916 0.3958 C 0 0 0 0 0 0 3.9219 -4.1494 -0.9992 C 0 0 0 0 0 0 4.3924 -5.3326 -1.6016 C 0 0 0 0 0 0 4.6484 -6.4714 -0.8141 C 0 0 0 0 0 0 4.4270 -6.4277 0.5756 C 0 0 0 0 0 0 3.9563 -5.2452 1.1786 C 0 0 0 0 0 0 1.0950 1.7857 -1.2876 C 0 0 0 0 0 0 2.2265 2.1981 -1.5373 O 0 0 0 0 0 0 0.0620 2.2752 -1.9782 N 0 0 0 0 0 0 -1.2265 1.9422 -1.8486 C 0 0 0 0 0 0 -2.0557 2.5003 -2.5631 O 0 0 0 0 0 0 -6.9481 1.6498 1.5481 H 0 0 0 0 0 0 -5.4470 1.8339 2.4494 H 0 0 0 0 0 0 -5.8765 3.0024 1.2000 H 0 0 0 0 0 0 -5.6809 1.1978 -0.5439 H 0 0 0 0 0 0 -5.2552 0.0400 0.6935 H 0 0 0 0 0 0 -3.2019 1.3734 1.2354 H 0 0 0 0 0 0 -3.6278 2.5314 -0.0050 H 0 0 0 0 0 0 -3.4942 0.6984 -1.7403 H 0 0 0 0 0 0 -3.0740 -0.4389 -0.5279 H 0 0 0 0 0 0 2.8115 0.5729 0.3096 H 0 0 0 0 0 0 0.7837 -1.0617 1.7660 H 0 0 0 0 0 0 3.0199 -0.5174 3.0268 H 0 0 0 0 0 0 2.5132 -2.4092 0.3826 H 0 0 0 0 0 0 3.7302 -3.2831 -1.6151 H 0 0 0 0 0 0 4.5582 -5.3665 -2.6685 H 0 0 0 0 0 0 5.0115 -7.3788 -1.2752 H 0 0 0 0 0 0 4.6166 -7.3011 1.1823 H 0 0 0 0 0 0 3.7795 -5.2319 2.2444 H 0 0 0 0 0 0 0.2738 2.9737 -2.6729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 24 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 M END > ZINC03849642 > -3.09997 > 0.000118241 > 1 > ZINC03849642-679 $$$$ ZINC03850015 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -4.1251 4.2590 0.3999 C 0 0 0 0 0 0 -3.2656 4.2289 -0.8501 C 0 0 0 0 0 0 -1.9457 3.9404 -0.9344 C 0 0 0 0 0 0 -1.0838 3.5803 0.2958 C 0 0 1 0 0 0 -1.3919 4.2366 1.1095 H 0 0 0 0 0 0 -1.2528 2.1345 0.8039 C 0 0 0 0 0 0 -2.2646 1.8032 1.4182 O 0 0 0 0 0 0 -0.3139 1.2286 0.5186 N 0 0 0 0 0 0 0.8854 1.4896 -0.0219 C 0 0 0 0 0 0 1.6093 0.5475 -0.3354 O 0 0 0 0 0 0 1.2565 2.7948 -0.1639 N 0 0 0 0 0 0 0.4357 3.8279 0.1675 C 0 0 0 0 0 0 0.8350 4.9922 0.2594 O 0 0 0 0 0 0 2.5819 3.1066 -0.7356 C 0 0 0 0 0 0 2.4836 3.2779 -2.2418 C 0 0 0 0 0 0 2.6650 4.4412 -2.8833 C 0 0 0 0 0 0 -1.2679 3.9701 -2.1571 N 0 0 0 0 0 0 -1.8843 4.1870 -3.3848 N 0 0 0 0 0 0 -1.2597 3.8308 -4.5141 C 0 0 0 0 0 0 -0.1683 3.2614 -4.5052 O 0 0 0 0 0 0 -1.9767 4.1812 -5.7850 C 0 0 0 0 0 0 -3.3336 3.8085 -5.9363 C 0 0 0 0 0 0 -4.0317 4.1022 -7.1234 C 0 0 0 0 0 0 -3.3778 4.7703 -8.1741 C 0 0 0 0 0 0 -2.0279 5.1432 -8.0349 C 0 0 0 0 0 0 -1.3213 4.8538 -6.8501 C 0 0 0 0 0 0 0.3232 5.3824 -6.7410 Cl 0 0 0 0 0 0 -4.6160 5.2284 0.4868 H 0 0 0 0 0 0 -4.8991 3.4941 0.3331 H 0 0 0 0 0 0 -3.5716 4.0878 1.3207 H 0 0 0 0 0 0 -3.8217 4.4704 -1.7428 H 0 0 0 0 0 0 -0.5187 0.2657 0.7320 H 0 0 0 0 0 0 3.0120 4.0050 -0.2882 H 0 0 0 0 0 0 3.3120 2.3231 -0.5240 H 0 0 0 0 0 0 2.2483 2.3923 -2.8184 H 0 0 0 0 0 0 2.8997 5.3505 -2.3485 H 0 0 0 0 0 0 2.5764 4.4989 -3.9596 H 0 0 0 0 0 0 -0.2696 3.7849 -2.2415 H 0 0 0 0 0 0 -2.7463 4.7103 -3.3797 H 0 0 0 0 0 0 -3.8430 3.2757 -5.1458 H 0 0 0 0 0 0 -5.0664 3.8079 -7.2320 H 0 0 0 0 0 0 -3.9088 4.9955 -9.0879 H 0 0 0 0 0 0 -1.5271 5.6593 -8.8413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC03850015 > 4_S_12_6_3_5 > -1.46964 > 0.000126365 > 1 > 4_S_12_6_3_5 > 4_S_12_6_3_5 > ZINC03850015-680 $$$$ ZINC03850674 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.3770 5.3056 -0.2130 C 0 0 0 0 0 0 2.3743 3.8919 -0.0903 O 0 0 0 0 0 0 1.1613 3.2361 -0.0440 C 0 0 0 0 0 0 -0.0896 3.8970 -0.1073 C 0 0 0 0 0 0 -1.2899 3.1651 -0.0542 C 0 0 0 0 0 0 -1.2704 1.7598 0.0620 C 0 0 0 0 0 0 -0.0216 1.1028 0.1254 C 0 0 0 0 0 0 1.1951 1.8279 0.0727 C 0 0 0 0 0 0 2.4401 1.2351 0.1305 O 0 0 0 0 0 0 2.5133 -0.1796 0.2242 C 0 0 0 0 0 0 -2.5288 0.9992 0.1230 C 0 0 0 0 0 0 -3.8083 1.4807 0.2824 C 0 0 0 0 0 0 -5.0100 0.2189 0.2955 S 0 0 0 0 0 0 -3.7182 -0.9540 0.0806 C 0 0 0 0 0 0 -2.5118 -0.3985 0.0108 N 0 0 0 0 0 0 -3.9186 -2.3232 -0.0080 N 0 0 0 0 0 0 -5.1338 -2.9936 0.0596 C 0 0 0 0 0 0 -5.3204 -4.3300 -0.0129 C 0 0 0 0 0 0 -6.5697 -5.0538 0.0512 C 0 0 0 0 0 0 -7.8043 -4.5323 0.1421 C 0 0 0 0 0 0 -6.2657 -6.3856 -0.0287 N 0 0 0 0 0 0 -6.8763 -7.0048 -0.5450 H 0 0 0 0 0 0 -4.8928 -6.5115 -0.1884 N 0 0 0 0 0 0 -4.4663 -7.4236 -0.2510 H 0 0 0 0 0 0 -4.2660 -5.3267 -0.1767 C 0 0 0 0 0 0 -3.0511 -5.1675 -0.2846 O 0 0 0 0 0 0 3.4071 5.6610 -0.2372 H 0 0 0 0 0 0 1.8964 5.6266 -1.1381 H 0 0 0 0 0 0 1.8848 5.7806 0.6366 H 0 0 0 0 0 0 -0.1561 4.9696 -0.1982 H 0 0 0 0 0 0 -2.2267 3.6973 -0.1101 H 0 0 0 0 0 0 -0.0160 0.0283 0.2180 H 0 0 0 0 0 0 2.0449 -0.5435 1.1397 H 0 0 0 0 0 0 2.0493 -0.6614 -0.6374 H 0 0 0 0 0 0 3.5596 -0.4838 0.2471 H 0 0 0 0 0 0 -4.1219 2.5051 0.3991 H 0 0 0 0 0 0 -3.0815 -2.8842 -0.1251 H 0 0 0 0 0 0 -5.9835 -2.3405 0.1821 H 0 0 0 0 0 0 -7.9656 -3.4653 0.1898 H 0 0 0 0 0 0 -8.6800 -5.1636 0.1768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 25 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03850674 > 35.1366 > 0.000145033 > 1 > ZINC03850674-681 $$$$ ZINC03850808 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.1436 -0.8067 0.8293 C 0 0 0 0 0 0 -0.4421 0.1586 -0.1831 C 0 0 0 0 0 0 -1.1554 -0.2662 -1.2396 C 0 0 0 0 0 0 -0.1742 1.6331 0.0712 C 0 0 0 0 0 0 -0.7309 2.0961 1.3393 N 0 0 0 0 0 0 -0.0749 2.4041 2.5310 C 0 0 0 0 0 0 1.3458 2.3413 2.8779 C 0 0 0 0 0 0 2.2206 1.9740 2.0978 O 0 0 0 0 0 0 1.6077 2.7223 4.1420 N 0 0 0 0 0 0 2.5711 2.6977 4.4290 H 0 0 0 0 0 0 0.7150 3.1338 5.0793 C 0 0 0 0 0 0 1.1150 3.4503 6.1981 O 0 0 0 0 0 0 -0.6080 3.1767 4.7294 N 0 0 0 0 0 0 -1.0177 2.8004 3.4220 C 0 0 0 0 0 0 -2.2877 2.7527 2.8582 N 0 0 0 0 0 0 -2.0353 2.3145 1.6265 C 0 0 0 0 0 0 -3.0080 2.0685 0.6779 N 0 0 0 0 0 0 -4.4532 2.0912 0.7538 C 0 0 0 0 0 0 -5.1084 1.8689 -0.5970 C 0 0 0 0 0 0 -5.5057 2.9890 -1.3573 C 0 0 0 0 0 0 -6.1117 2.8167 -2.6169 C 0 0 0 0 0 0 -6.3206 1.5207 -3.1251 C 0 0 0 0 0 0 -5.9190 0.3991 -2.3743 C 0 0 0 0 0 0 -5.3120 0.5668 -1.1141 C 0 0 0 0 0 0 -4.8086 -0.8345 -0.2377 Cl 0 0 0 0 0 0 -1.6115 3.6083 5.7035 C 0 0 0 0 0 0 -0.3001 -0.6470 1.8124 H 0 0 0 0 0 0 -0.0355 -1.8440 0.5450 H 0 0 0 0 0 0 1.2210 -0.6591 0.9129 H 0 0 0 0 0 0 -1.5678 0.4229 -1.9623 H 0 0 0 0 0 0 -1.3403 -1.3186 -1.4020 H 0 0 0 0 0 0 0.8979 1.8153 0.0363 H 0 0 0 0 0 0 -0.5994 2.2403 -0.7291 H 0 0 0 0 0 0 -2.6605 1.6399 -0.1658 H 0 0 0 0 0 0 -4.7876 1.3327 1.4627 H 0 0 0 0 0 0 -4.7685 3.0512 1.1648 H 0 0 0 0 0 0 -5.3453 3.9864 -0.9730 H 0 0 0 0 0 0 -6.4168 3.6793 -3.1925 H 0 0 0 0 0 0 -6.7863 1.3861 -4.0907 H 0 0 0 0 0 0 -6.0742 -0.5957 -2.7657 H 0 0 0 0 0 0 -1.6134 2.9421 6.5671 H 0 0 0 0 0 0 -1.3931 4.6176 6.0545 H 0 0 0 0 0 0 -2.6195 3.6146 5.2887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03850808 > -44.0028 > 0.000183112 > 1 > ZINC03850808-682 $$$$ ZINC03850808 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.0802 -0.1776 -0.5129 C 0 0 0 0 0 0 0.1387 1.2147 -1.1113 C 0 0 0 0 0 0 -0.0939 1.4366 -2.4151 C 0 0 0 0 0 0 0.4761 2.3418 -0.1503 C 0 0 0 0 0 0 -0.4648 2.4225 0.9821 N 0 0 0 0 0 0 -0.2979 2.0152 2.2841 C 0 0 0 0 0 0 0.8446 1.3637 2.9933 C 0 0 0 0 0 0 1.9003 1.0881 2.4362 O 0 0 0 0 0 0 0.6054 1.1038 4.2915 N 0 0 0 0 0 0 1.3541 0.6628 4.8032 H 0 0 0 0 0 0 -0.5248 1.3598 4.9935 C 0 0 0 0 0 0 -0.5907 1.0559 6.1772 O 0 0 0 0 0 0 -1.5662 1.9563 4.3378 N 0 0 0 0 0 0 -1.4361 2.2780 2.9613 C 0 0 0 0 0 0 -1.7164 2.9149 0.8789 C 0 0 0 0 0 0 -2.2681 3.3881 -0.2395 N 0 0 0 0 0 0 -3.6761 3.7062 -0.4444 C 0 0 0 0 0 0 -4.6084 2.5262 -0.2106 C 0 0 0 0 0 0 -4.6333 1.4889 -1.1670 C 0 0 0 0 0 0 -5.4889 0.3834 -0.9992 C 0 0 0 0 0 0 -6.3261 0.3068 0.1292 C 0 0 0 0 0 0 -6.3004 1.3320 1.0935 C 0 0 0 0 0 0 -5.4436 2.4380 0.9310 C 0 0 0 0 0 0 -5.3885 3.6373 2.1745 Cl 0 0 0 0 0 0 -2.8078 2.2467 5.0629 C 0 0 0 0 0 0 -0.7307 -0.2590 0.2102 H 0 0 0 0 0 0 -0.0825 -0.9339 -1.2822 H 0 0 0 0 0 0 1.0194 -0.4124 -0.0103 H 0 0 0 0 0 0 -0.0437 2.4278 -2.8425 H 0 0 0 0 0 0 -0.3331 0.6243 -3.0875 H 0 0 0 0 0 0 1.4893 2.2027 0.2257 H 0 0 0 0 0 0 0.4775 3.3047 -0.6647 H 0 0 0 0 0 0 -1.7267 3.3708 -1.0959 H 0 0 0 0 0 0 -3.9567 4.5623 0.1699 H 0 0 0 0 0 0 -3.8067 4.0376 -1.4762 H 0 0 0 0 0 0 -4.0005 1.5413 -2.0419 H 0 0 0 0 0 0 -5.5107 -0.4031 -1.7416 H 0 0 0 0 0 0 -6.9897 -0.5379 0.2535 H 0 0 0 0 0 0 -6.9426 1.2664 1.9605 H 0 0 0 0 0 0 -2.6044 2.8541 5.9475 H 0 0 0 0 0 0 -3.5396 2.7860 4.4629 H 0 0 0 0 0 0 -3.2765 1.3208 5.4023 H 0 0 0 0 0 0 -2.3156 2.8447 2.0811 N 0 3 0 0 0 0 -3.2651 3.1470 2.2693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 43 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03850808 > -29.4752 > 0.000135371 > 1 > ZINC03850808-683 $$$$ ZINC03850864 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.8334 -0.5753 -0.6716 C 0 0 0 0 0 0 -0.5032 -1.0648 -0.7482 O 0 0 0 0 0 0 0.5333 -0.1538 -0.7329 C 0 0 0 0 0 0 0.3474 1.2476 -0.6614 C 0 0 0 0 0 0 1.4520 2.1243 -0.6454 C 0 0 0 0 0 0 2.7592 1.5933 -0.7268 C 0 0 0 0 0 0 2.9687 0.1954 -0.7881 C 0 0 0 0 0 0 1.8492 -0.6660 -0.7953 C 0 0 0 0 0 0 2.0483 -2.0211 -0.8479 O 0 0 0 0 0 0 1.9985 -2.5379 -2.1662 C 0 0 0 0 0 0 4.2175 -0.3866 -0.8597 O 0 0 0 0 0 0 5.3558 0.4279 -0.6189 C 0 0 0 0 0 0 1.2186 3.6062 -0.5859 C 0 0 0 0 0 0 0.1971 4.0977 -1.0627 O 0 0 0 0 0 0 2.1631 4.3041 0.0645 N 0 0 0 0 0 0 2.2541 5.7140 0.2475 C 0 0 0 0 0 0 1.0870 6.4657 0.5298 C 0 0 0 0 0 0 1.1547 7.8538 0.7386 C 0 0 0 0 0 0 2.3942 8.5101 0.6790 C 0 0 0 0 0 0 3.5621 7.7736 0.4101 C 0 0 0 0 0 0 3.5208 6.3750 0.1913 C 0 0 0 0 0 0 4.8165 5.6952 -0.0951 C 0 0 0 0 0 0 5.4070 4.3831 0.7333 S 0 0 0 0 0 0 5.5123 6.2334 -1.1109 N 0 0 0 0 0 0 -2.5266 -1.4162 -0.6872 H 0 0 0 0 0 0 -2.0036 -0.0256 0.2551 H 0 0 0 0 0 0 -2.0727 0.0644 -1.5222 H 0 0 0 0 0 0 -0.6416 1.6787 -0.6171 H 0 0 0 0 0 0 3.6002 2.2674 -0.7548 H 0 0 0 0 0 0 2.1785 -3.6124 -2.1439 H 0 0 0 0 0 0 1.0223 -2.3703 -2.6233 H 0 0 0 0 0 0 2.7630 -2.0818 -2.7968 H 0 0 0 0 0 0 5.4934 1.1656 -1.4103 H 0 0 0 0 0 0 5.2879 0.9377 0.3434 H 0 0 0 0 0 0 6.2472 -0.1987 -0.5962 H 0 0 0 0 0 0 2.9625 3.7675 0.3729 H 0 0 0 0 0 0 0.1217 5.9835 0.5945 H 0 0 0 0 0 0 0.2535 8.4115 0.9504 H 0 0 0 0 0 0 2.4499 9.5764 0.8470 H 0 0 0 0 0 0 4.5091 8.2941 0.3850 H 0 0 0 0 0 0 5.1241 7.0112 -1.6223 H 0 0 0 0 0 0 6.4038 5.8266 -1.3508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 29 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 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03850864 > 14.6214 > 0.000124868 > 1 > ZINC03850864-684 $$$$ ZINC03851430 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.7304 -0.6619 -0.2291 C 0 0 0 0 0 0 -3.4699 -0.4324 0.5789 C 0 0 0 0 0 0 -3.5190 -0.4323 1.9878 C 0 0 0 0 0 0 -2.3419 -0.2326 2.7340 C 0 0 0 0 0 0 -1.1153 -0.0221 2.0758 C 0 0 0 0 0 0 -1.0603 -0.0046 0.6668 C 0 0 0 0 0 0 -2.2396 -0.2294 -0.0783 C 0 0 0 0 0 0 0.1559 0.2448 0.0211 N 0 0 0 0 0 0 0.3898 1.4361 -0.4391 C 0 0 0 0 0 0 -0.5409 2.4521 -0.2863 N 0 0 0 0 0 0 -1.4116 2.2473 0.1848 H 0 0 0 0 0 0 -0.3220 3.7198 -0.7808 C 0 0 0 0 0 0 0.7715 4.0361 -1.4048 N 0 0 0 0 0 0 1.7048 2.9956 -1.5383 C 0 0 0 0 0 0 1.5812 1.7728 -1.1112 N 0 0 0 0 0 0 2.8634 3.3041 -2.1863 N 0 0 0 0 0 0 -1.4456 4.7099 -0.5471 C 0 0 0 0 0 0 -2.9620 4.0049 0.1874 S 0 0 0 0 0 0 -3.9452 5.4654 0.2690 C 0 0 0 0 0 0 -3.5508 6.6732 -0.1168 N 0 0 0 0 0 0 -4.6362 7.5068 0.1273 C 0 0 0 0 0 0 -5.6631 6.7660 0.6597 C 0 0 0 0 0 0 -5.2038 5.4574 0.7446 N 0 0 0 0 0 0 -5.9442 4.3171 1.2483 C 0 0 0 0 0 0 -4.8030 -1.7100 -0.5208 H 0 0 0 0 0 0 -5.6196 -0.4033 0.3463 H 0 0 0 0 0 0 -4.7260 -0.0531 -1.1337 H 0 0 0 0 0 0 -4.4550 -0.5967 2.5024 H 0 0 0 0 0 0 -2.3779 -0.2439 3.8137 H 0 0 0 0 0 0 -0.2155 0.1308 2.6551 H 0 0 0 0 0 0 -2.1986 -0.2401 -1.1589 H 0 0 0 0 0 0 3.5931 2.6273 -2.3315 H 0 0 0 0 0 0 3.0488 4.2227 -2.5508 H 0 0 0 0 0 0 -1.0764 5.5059 0.1008 H 0 0 0 0 0 0 -1.7014 5.1762 -1.4996 H 0 0 0 0 0 0 -4.5936 8.5633 -0.0967 H 0 0 0 0 0 0 -6.6533 7.0607 0.9744 H 0 0 0 0 0 0 -5.4187 3.8862 2.1011 H 0 0 0 0 0 0 -6.9424 4.6214 1.5628 H 0 0 0 0 0 0 -6.0325 3.5624 0.4661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 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 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03851430 > -92.3834 > 9.1293e-05 > 1 > ZINC03851430-685 $$$$ ZINC03851430 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.4065 -2.7378 -1.3620 C 0 0 0 0 0 0 -2.2594 -1.7295 -0.2404 C 0 0 0 0 0 0 -2.9912 -1.8915 0.9534 C 0 0 0 0 0 0 -2.8309 -0.9745 2.0094 C 0 0 0 0 0 0 -1.9481 0.1133 1.8716 C 0 0 0 0 0 0 -1.2273 0.2933 0.6723 C 0 0 0 0 0 0 -1.3735 -0.6416 -0.3763 C 0 0 0 0 0 0 -0.3800 1.3959 0.5259 N 0 0 0 0 0 0 -0.8285 2.4559 -0.0694 C 0 0 0 0 0 0 -2.1316 2.5064 -0.5461 N 0 0 0 0 0 0 -2.6829 1.6669 -0.4242 H 0 0 0 0 0 0 -2.6421 3.6578 -1.1095 C 0 0 0 0 0 0 -1.9357 4.7386 -1.2588 N 0 0 0 0 0 0 -0.6006 4.6350 -0.8329 C 0 0 0 0 0 0 -0.0496 3.6150 -0.2496 N 0 0 0 0 0 0 0.1976 5.7209 -1.0369 N 0 0 0 0 0 0 -4.1197 3.6412 -1.4256 C 0 0 0 0 0 0 -5.1237 4.2860 -0.0572 S 0 0 0 0 0 0 -4.2616 5.7277 0.4901 C 0 0 0 0 0 0 -3.4125 7.7721 0.5254 C 0 0 0 0 0 0 -2.9870 7.1155 1.6553 C 0 0 0 0 0 0 -3.5262 5.8534 1.6050 N 0 0 0 0 0 0 -3.3404 4.7691 2.5731 C 0 0 0 0 0 0 -1.7253 -3.5748 -1.2044 H 0 0 0 0 0 0 -3.4234 -3.1292 -1.4044 H 0 0 0 0 0 0 -2.1776 -2.2895 -2.3292 H 0 0 0 0 0 0 -3.6612 -2.7319 1.0724 H 0 0 0 0 0 0 -3.3759 -1.1162 2.9318 H 0 0 0 0 0 0 -1.8201 0.8031 2.6938 H 0 0 0 0 0 0 -0.7971 -0.5285 -1.2846 H 0 0 0 0 0 0 1.1877 5.6554 -0.8494 H 0 0 0 0 0 0 -0.0374 6.4550 -1.6828 H 0 0 0 0 0 0 -4.2993 4.2504 -2.3126 H 0 0 0 0 0 0 -4.4498 2.6314 -1.6741 H 0 0 0 0 0 0 -3.2111 8.7759 0.1719 H 0 0 0 0 0 0 -2.3448 7.4426 2.4643 H 0 0 0 0 0 0 -2.7614 3.9690 2.1100 H 0 0 0 0 0 0 -2.8044 5.1402 3.4471 H 0 0 0 0 0 0 -4.3133 4.3855 2.8839 H 0 0 0 0 0 0 -4.1962 6.8859 -0.1688 N 0 3 0 0 0 0 -4.6305 7.0517 -1.0684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 22 1 0 0 0 19 40 2 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03851430 > -68.7567 > 9.59319e-05 > 1 > ZINC03851430-686 $$$$ ZINC03852764 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.8388 -1.6678 -2.0620 C 0 0 0 0 0 0 -1.5489 -1.9327 -0.7552 C 0 0 0 0 0 0 -1.3376 -1.1931 0.4696 C 0 0 0 0 0 0 -2.1899 -1.5645 1.4944 C 0 0 0 0 0 0 -3.2032 -2.8964 0.9877 S 0 0 0 0 0 0 -2.5010 -2.9205 -0.6072 C 0 0 0 0 0 0 -2.9821 -3.9403 -1.5529 C 0 0 0 0 0 0 -2.4365 -4.1491 -2.6377 O 0 0 0 0 0 0 -4.0657 -4.6163 -1.1119 O 0 0 0 0 0 0 -4.6673 -5.6340 -1.8999 C 0 0 0 0 0 0 -4.0806 -6.9978 -1.5076 C 0 0 0 0 0 0 -6.1811 -5.5715 -1.6638 C 0 0 0 0 0 0 -2.2667 -0.9786 2.7220 N 0 0 0 0 0 0 -2.8645 -1.4122 3.8437 C 0 0 0 0 0 0 -3.3531 -2.5313 3.9855 O 0 0 0 0 0 0 -2.7460 -0.4172 4.8943 C 0 0 0 0 0 0 -3.7320 -0.1213 5.7679 C 0 0 0 0 0 0 -5.0930 -0.5544 5.8841 C 0 0 0 0 0 0 -5.9660 -0.5433 6.9374 C 0 0 0 0 0 0 -7.1789 -1.1214 6.4695 C 0 0 0 0 0 0 -6.9572 -1.4482 5.1626 C 0 0 0 0 0 0 -5.6949 -1.1060 4.7928 O 0 0 0 0 0 0 -0.3285 -0.0976 0.6558 C 0 0 0 0 0 0 -0.5403 0.9106 1.3231 O 0 0 0 0 0 0 0.8724 -0.3296 0.1407 N 0 0 0 0 0 0 -0.0102 -2.3600 -2.2119 H 0 0 0 0 0 0 -1.5118 -1.7770 -2.9127 H 0 0 0 0 0 0 -0.4523 -0.6518 -2.1318 H 0 0 0 0 0 0 -4.4840 -5.4551 -2.9608 H 0 0 0 0 0 0 -4.5387 -7.8021 -2.0833 H 0 0 0 0 0 0 -3.0069 -7.0302 -1.6948 H 0 0 0 0 0 0 -4.2409 -7.2082 -0.4497 H 0 0 0 0 0 0 -6.5796 -4.5981 -1.9512 H 0 0 0 0 0 0 -6.7024 -6.3286 -2.2497 H 0 0 0 0 0 0 -6.4249 -5.7328 -0.6131 H 0 0 0 0 0 0 -1.8320 -0.0673 2.7799 H 0 0 0 0 0 0 -1.8039 0.0987 5.0035 H 0 0 0 0 0 0 -3.4680 0.6110 6.5154 H 0 0 0 0 0 0 -5.7541 -0.1695 7.9282 H 0 0 0 0 0 0 -8.0940 -1.2848 7.0195 H 0 0 0 0 0 0 -7.5517 -1.9098 4.3876 H 0 0 0 0 0 0 1.0447 -1.1981 -0.3386 H 0 0 0 0 0 0 1.5942 0.3579 0.2818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03852764 > -13.1976 > 7.86886e-05 > 1 > ZINC03852764-687 $$$$ ZINC03853412 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.6682 2.5059 -3.4270 C 0 0 0 0 0 0 1.2071 1.7329 -2.3301 O 0 0 0 0 0 0 1.9847 1.6735 -1.1916 C 0 0 0 0 0 0 3.2179 2.3531 -1.0398 C 0 0 0 0 0 0 3.9634 2.2509 0.1535 C 0 0 0 0 0 0 3.4664 1.4570 1.2118 C 0 0 0 0 0 0 2.2372 0.7679 1.0818 C 0 0 0 0 0 0 1.5119 0.8881 -0.1188 C 0 0 0 0 0 0 0.3308 0.2158 -0.2158 O 0 0 0 0 0 0 1.6816 -0.0318 2.0607 O 0 0 0 0 0 0 2.3928 -0.1945 3.2794 C 0 0 0 0 0 0 5.2220 3.0114 0.2609 C 0 0 0 0 0 0 5.7674 3.5507 1.3708 C 0 0 0 0 0 0 7.0349 4.2359 1.4210 C 0 0 0 0 0 0 7.8297 4.4286 0.5001 O 0 0 0 0 0 0 7.1637 4.6163 2.7091 N 0 0 0 0 0 0 6.0922 4.2411 3.4429 C 0 0 0 0 0 0 5.8916 4.4458 4.6363 O 0 0 0 0 0 0 5.2494 3.5989 2.6404 N 0 0 0 0 0 0 8.2882 5.3304 3.2326 C 0 0 0 0 0 0 8.7993 6.4661 2.5576 C 0 0 0 0 0 0 9.9063 7.1679 3.0728 C 0 0 0 0 0 0 10.5160 6.7446 4.2687 C 0 0 0 0 0 0 10.0183 5.6184 4.9493 C 0 0 0 0 0 0 8.9118 4.9154 4.4352 C 0 0 0 0 0 0 10.7666 5.0969 6.4131 Cl 0 0 0 0 0 0 1.7661 3.5588 -3.1596 H 0 0 0 0 0 0 2.6230 2.1356 -3.8026 H 0 0 0 0 0 0 0.9463 2.4389 -4.2408 H 0 0 0 0 0 0 3.6082 2.9698 -1.8345 H 0 0 0 0 0 0 4.0509 1.3598 2.1117 H 0 0 0 0 0 0 0.1849 -0.2558 0.5914 H 0 0 0 0 0 0 3.3686 -0.6533 3.1137 H 0 0 0 0 0 0 2.5231 0.7575 3.7959 H 0 0 0 0 0 0 1.8286 -0.8523 3.9404 H 0 0 0 0 0 0 5.7910 3.0897 -0.6570 H 0 0 0 0 0 0 4.3406 3.2509 2.8972 H 0 0 0 0 0 0 8.3481 6.8077 1.6364 H 0 0 0 0 0 0 10.2891 8.0314 2.5483 H 0 0 0 0 0 0 11.3657 7.2812 4.6653 H 0 0 0 0 0 0 8.5473 4.0547 4.9771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC03853412 > 32.53 > 8.59156e-05 > 1 > ZINC03853412-688 $$$$ ZINC03854060 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.1607 5.0378 -2.0125 C 0 0 0 0 0 0 0.5740 4.8407 -0.5695 C 0 0 0 0 0 0 1.8291 4.2881 -0.2493 C 0 0 0 0 0 0 2.1569 4.1273 1.1068 C 0 0 0 0 0 0 3.4681 3.5633 1.3906 C 0 0 0 0 0 0 4.3393 3.2095 0.4212 C 0 0 0 0 0 0 3.9517 3.3935 -1.0333 C 0 0 0 0 0 0 4.6642 3.1071 -2.0362 N 0 0 0 0 0 0 2.6950 3.9247 -1.2556 O 0 0 0 0 0 0 5.6306 2.6589 0.8857 C 0 0 0 0 0 0 5.9317 2.5538 2.0771 O 0 0 0 0 0 0 6.4710 2.2687 -0.0899 N 0 0 0 0 0 0 7.7631 1.6769 -0.0254 C 0 0 0 0 0 0 8.5866 1.6915 1.1274 C 0 0 0 0 0 0 9.8592 1.0933 1.0980 C 0 0 0 0 0 0 10.3217 0.4832 -0.0805 C 0 0 0 0 0 0 9.5154 0.4750 -1.2337 C 0 0 0 0 0 0 8.2316 1.0754 -1.2165 C 0 0 0 0 0 0 7.3887 1.1109 -2.3086 O 0 0 0 0 0 0 7.8280 0.5213 -3.5229 C 0 0 0 0 0 0 10.8578 1.1123 2.5041 Cl 0 0 0 0 0 0 1.2265 4.5229 2.0948 C 0 0 0 0 0 0 0.0004 5.0635 1.6579 C 0 0 0 0 0 0 -0.3218 5.2263 0.3593 N 0 0 0 0 0 0 1.5098 4.4018 3.5829 C 0 0 0 0 0 0 1.5920 3.0585 4.0101 O 0 0 0 0 0 0 -0.8376 5.4704 -2.0856 H 0 0 0 0 0 0 0.8606 5.7046 -2.5154 H 0 0 0 0 0 0 0.1579 4.0814 -2.5350 H 0 0 0 0 0 0 3.7190 3.4278 2.4322 H 0 0 0 0 0 0 4.1876 3.3183 -2.9027 H 0 0 0 0 0 0 6.0928 2.3594 -1.0325 H 0 0 0 0 0 0 8.2712 2.1615 2.0456 H 0 0 0 0 0 0 11.2997 0.0251 -0.0989 H 0 0 0 0 0 0 9.9074 0.0015 -2.1201 H 0 0 0 0 0 0 8.7300 1.0061 -3.8986 H 0 0 0 0 0 0 8.0125 -0.5472 -3.4038 H 0 0 0 0 0 0 7.0520 0.6388 -4.2793 H 0 0 0 0 0 0 -0.7453 5.3842 2.3705 H 0 0 0 0 0 0 0.7284 4.9044 4.1550 H 0 0 0 0 0 0 2.4437 4.9156 3.8154 H 0 0 0 0 0 0 1.7869 3.0372 4.9362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 24 2 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03854060 > -15.2391 > 9.35663e-05 > 1 > ZINC03854060-689 $$$$ ZINC03854061 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.7755 5.8634 2.5247 C 0 0 0 0 0 0 0.8233 5.2146 1.1577 C 0 0 0 0 0 0 1.9863 4.5605 0.7096 C 0 0 0 0 0 0 1.9682 3.9784 -0.5684 C 0 0 0 0 0 0 3.1933 3.3123 -0.9881 C 0 0 0 0 0 0 4.2933 3.2431 -0.2077 C 0 0 0 0 0 0 4.2744 3.8749 1.1707 C 0 0 0 0 0 0 5.2257 3.8711 2.0037 N 0 0 0 0 0 0 3.0971 4.5075 1.5211 O 0 0 0 0 0 0 5.4491 2.5251 -0.7852 C 0 0 0 0 0 0 5.4168 1.9610 -1.8810 O 0 0 0 0 0 0 6.5554 2.5217 -0.0179 N 0 0 0 0 0 0 7.8327 1.9365 -0.2394 C 0 0 0 0 0 0 8.6643 1.7705 0.8862 C 0 0 0 0 0 0 9.9506 1.2137 0.7538 C 0 0 0 0 0 0 10.4376 0.8178 -0.5165 C 0 0 0 0 0 0 9.6077 0.9976 -1.6457 C 0 0 0 0 0 0 8.3209 1.5537 -1.5111 C 0 0 0 0 0 0 10.1644 0.5419 -3.2165 Cl 0 0 0 0 0 0 11.6858 0.2669 -0.7208 O 0 0 0 0 0 0 12.5304 0.0672 0.4025 C 0 0 0 0 0 0 0.7985 4.0635 -1.3590 C 0 0 0 0 0 0 -0.3083 4.7448 -0.8051 C 0 0 0 0 0 0 -0.2987 5.3069 0.4216 N 0 0 0 0 0 0 0.7406 3.4425 -2.7515 C 0 0 0 0 0 0 -0.4926 3.6082 -3.4202 O 0 0 0 0 0 0 0.9565 5.1191 3.2997 H 0 0 0 0 0 0 1.5406 6.6356 2.6004 H 0 0 0 0 0 0 -0.1949 6.3239 2.7129 H 0 0 0 0 0 0 3.1928 2.8644 -1.9704 H 0 0 0 0 0 0 4.9694 4.3591 2.8527 H 0 0 0 0 0 0 6.4138 2.9721 0.8850 H 0 0 0 0 0 0 8.3188 2.0653 1.8671 H 0 0 0 0 0 0 10.5462 1.1022 1.6462 H 0 0 0 0 0 0 7.7326 1.6826 -2.4063 H 0 0 0 0 0 0 12.0788 -0.6133 1.1255 H 0 0 0 0 0 0 13.4677 -0.3798 0.0713 H 0 0 0 0 0 0 12.7715 1.0111 0.8933 H 0 0 0 0 0 0 -1.2350 4.8501 -1.3493 H 0 0 0 0 0 0 0.9466 2.3740 -2.6723 H 0 0 0 0 0 0 1.5264 3.8808 -3.3685 H 0 0 0 0 0 0 -0.4408 3.1944 -4.2702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 24 2 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03854061 > -1.39969 > 7.14507e-05 > 1 > ZINC03854061-690 $$$$ ZINC03854062 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 12.0310 0.6708 0.1212 C 0 0 0 0 0 0 10.6149 1.2161 0.1277 C 0 0 0 0 0 0 10.1275 1.8904 1.2658 C 0 0 0 0 0 0 8.8153 2.3997 1.2818 C 0 0 0 0 0 0 7.9678 2.2361 0.1663 C 0 0 0 0 0 0 8.4645 1.5687 -0.9799 C 0 0 0 0 0 0 9.7774 1.0588 -0.9992 C 0 0 0 0 0 0 10.3454 0.2492 -2.4164 Cl 0 0 0 0 0 0 6.6632 2.7950 0.2614 N 0 0 0 0 0 0 5.5530 2.5584 -0.4627 C 0 0 0 0 0 0 5.5415 1.7441 -1.3886 O 0 0 0 0 0 0 4.3659 3.3392 -0.0549 C 0 0 0 0 0 0 3.2579 3.1617 -0.8064 C 0 0 0 0 0 0 2.0030 3.8501 -0.5380 C 0 0 0 0 0 0 0.8247 3.6820 -1.3021 C 0 0 0 0 0 0 -0.3118 4.4239 -0.9096 C 0 0 0 0 0 0 -0.3223 5.2693 0.1421 N 0 0 0 0 0 0 0.8083 5.4146 0.8560 C 0 0 0 0 0 0 2.0003 4.7278 0.5584 C 0 0 0 0 0 0 3.1183 4.9291 1.3360 O 0 0 0 0 0 0 4.3244 4.2881 1.1272 C 0 0 0 0 0 0 5.2807 4.5355 1.9165 N 0 0 0 0 0 0 0.7372 6.3755 2.0238 C 0 0 0 0 0 0 0.7889 2.7366 -2.4990 C 0 0 0 0 0 0 -0.4558 2.6741 -3.1641 O 0 0 0 0 0 0 12.6096 1.1300 -0.6809 H 0 0 0 0 0 0 12.5422 0.8685 1.0634 H 0 0 0 0 0 0 12.0202 -0.4078 -0.0380 H 0 0 0 0 0 0 10.7574 2.0220 2.1336 H 0 0 0 0 0 0 8.4624 2.9146 2.1644 H 0 0 0 0 0 0 7.8616 1.4401 -1.8654 H 0 0 0 0 0 0 6.5061 3.4451 1.0298 H 0 0 0 0 0 0 3.2733 2.4870 -1.6491 H 0 0 0 0 0 0 -1.2467 4.3475 -1.4446 H 0 0 0 0 0 0 5.0063 5.2036 2.6257 H 0 0 0 0 0 0 0.9624 5.8534 2.9534 H 0 0 0 0 0 0 1.4619 7.1788 1.8932 H 0 0 0 0 0 0 -0.2543 6.8205 2.1130 H 0 0 0 0 0 0 1.0499 1.7313 -2.1650 H 0 0 0 0 0 0 1.5469 3.0475 -3.2196 H 0 0 0 0 0 0 -0.3887 2.0673 -3.8878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 34 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 21 22 2 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03854062 > -7.03478 > 9.84497e-05 > 1 > ZINC03854062-691 $$$$ ZINC03854077 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.5283 11.8938 2.4722 C 0 0 0 0 0 0 3.9338 10.4562 2.2185 C 0 0 0 0 0 0 4.4417 9.6674 3.2705 C 0 0 0 0 0 0 4.8158 8.3300 3.0354 C 0 0 0 0 0 0 4.6761 7.7620 1.7521 C 0 0 0 0 0 0 4.1792 8.5622 0.6929 C 0 0 0 0 0 0 3.8055 9.8985 0.9298 C 0 0 0 0 0 0 4.0593 8.0508 -0.5567 F 0 0 0 0 0 0 5.0652 6.4324 1.5562 N 0 0 0 0 0 0 4.1901 5.5633 1.2222 C 0 0 0 0 0 0 4.4863 4.1009 0.9432 C 0 0 0 0 0 0 3.4868 3.2672 0.5834 C 0 0 0 0 0 0 2.1065 3.7060 0.4358 C 0 0 0 0 0 0 1.0406 2.8688 0.0314 C 0 0 0 0 0 0 -0.2386 3.4593 -0.0794 C 0 0 0 0 0 0 -0.4840 4.7617 0.1765 N 0 0 0 0 0 0 0.5447 5.5400 0.5596 C 0 0 0 0 0 0 1.8577 5.0589 0.7093 C 0 0 0 0 0 0 2.8528 5.9158 1.1172 O 0 0 0 0 0 0 0.2201 6.9939 0.8295 C 0 0 0 0 0 0 1.2714 1.3927 -0.2758 C 0 0 0 0 0 0 0.1078 0.6750 -0.6325 O 0 0 0 0 0 0 5.8259 3.4840 1.0201 C 0 0 0 0 0 0 6.0640 2.2912 0.8457 O 0 0 0 0 0 0 6.8489 4.2864 1.2944 N 0 0 0 0 0 0 4.1546 12.3446 3.2427 H 0 0 0 0 0 0 3.6270 12.4941 1.5670 H 0 0 0 0 0 0 2.4904 11.9399 2.8030 H 0 0 0 0 0 0 4.5478 10.0832 4.2625 H 0 0 0 0 0 0 5.2051 7.7355 3.8488 H 0 0 0 0 0 0 3.4234 10.4896 0.1110 H 0 0 0 0 0 0 3.6928 2.2272 0.3805 H 0 0 0 0 0 0 -1.0995 2.8832 -0.3843 H 0 0 0 0 0 0 0.4300 7.2374 1.8707 H 0 0 0 0 0 0 0.8310 7.6372 0.1962 H 0 0 0 0 0 0 -0.8293 7.2120 0.6294 H 0 0 0 0 0 0 1.7134 0.9130 0.5987 H 0 0 0 0 0 0 1.9913 1.3095 -1.0914 H 0 0 0 0 0 0 0.3429 -0.2250 -0.8076 H 0 0 0 0 0 0 6.6666 5.2748 1.4424 H 0 0 0 0 0 0 7.7758 3.8979 1.3466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03854077 > -15.1101 > 0.000124358 > 1 > ZINC03854077-692 $$$$ ZINC03854082 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.4969 1.7342 -3.5032 C 0 0 0 0 0 0 4.7790 1.4175 -2.0308 C 0 0 0 0 0 0 4.7356 2.6613 -1.1651 C 0 0 0 0 0 0 5.9181 3.3780 -0.8909 C 0 0 0 0 0 0 5.8692 4.5399 -0.0976 C 0 0 0 0 0 0 4.6424 4.9795 0.4354 C 0 0 0 0 0 0 3.4580 4.2544 0.1911 C 0 0 0 0 0 0 3.5072 3.1102 -0.6388 C 0 0 0 0 0 0 2.2589 4.7296 0.7235 N 0 0 0 0 0 0 1.4254 4.0463 1.4133 C 0 0 0 0 0 0 1.5562 2.6962 2.1113 C 0 0 0 0 0 0 0.4397 2.0275 2.4731 C 0 0 0 0 0 0 -0.8968 2.5769 2.2867 C 0 0 0 0 0 0 -2.0970 1.8562 2.4813 C 0 0 0 0 0 0 -3.3073 2.5360 2.2154 C 0 0 0 0 0 0 -3.3660 3.8146 1.7855 N 0 0 0 0 0 0 -2.2108 4.4799 1.6001 C 0 0 0 0 0 0 -0.9496 3.9048 1.8385 C 0 0 0 0 0 0 0.1993 4.6390 1.6522 O 0 0 0 0 0 0 -2.3317 5.9093 1.1167 C 0 0 0 0 0 0 -2.0755 0.4047 2.9484 C 0 0 0 0 0 0 -3.3499 -0.1885 3.0885 O 0 0 0 0 0 0 2.7995 1.9447 2.3116 C 0 0 0 0 0 0 2.9064 0.7229 2.2483 O 0 0 0 0 0 0 3.8517 2.6653 2.6851 N 0 0 0 0 0 0 3.5101 2.1815 -3.6267 H 0 0 0 0 0 0 5.2322 2.4336 -3.9021 H 0 0 0 0 0 0 4.5317 0.8298 -4.1106 H 0 0 0 0 0 0 5.7553 0.9411 -1.9326 H 0 0 0 0 0 0 4.0500 0.6967 -1.6576 H 0 0 0 0 0 0 6.8623 3.0473 -1.2995 H 0 0 0 0 0 0 6.7727 5.0993 0.0960 H 0 0 0 0 0 0 4.6117 5.8800 1.0317 H 0 0 0 0 0 0 2.6021 2.5660 -0.8672 H 0 0 0 0 0 0 0.5148 1.0512 2.9293 H 0 0 0 0 0 0 -4.2639 2.0511 2.3413 H 0 0 0 0 0 0 -1.7715 6.0407 0.1911 H 0 0 0 0 0 0 -3.3712 6.1799 0.9295 H 0 0 0 0 0 0 -1.9278 6.5921 1.8637 H 0 0 0 0 0 0 -1.4964 -0.1872 2.2379 H 0 0 0 0 0 0 -1.5640 0.3495 3.9104 H 0 0 0 0 0 0 -3.2433 -1.0868 3.3675 H 0 0 0 0 0 0 3.8119 3.6728 2.6611 H 0 0 0 0 0 0 4.7245 2.1818 2.8217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03854082 > -9.45274 > 7.15258e-05 > 1 > ZINC03854082-693 $$$$ ZINC03854084 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 11.3173 5.8796 1.9157 C 0 0 0 0 0 0 10.5225 4.6378 2.3331 C 0 0 0 0 0 0 9.0289 4.8981 2.3432 C 0 0 0 0 0 0 8.2645 4.6818 1.1788 C 0 0 0 0 0 0 6.8788 4.9304 1.1849 C 0 0 0 0 0 0 6.2389 5.3762 2.3644 C 0 0 0 0 0 0 7.0137 5.6244 3.5161 C 0 0 0 0 0 0 8.4002 5.3789 3.5097 C 0 0 0 0 0 0 4.8707 5.6461 2.4048 N 0 0 0 0 0 0 3.9391 4.8308 2.0814 C 0 0 0 0 0 0 3.9470 3.3218 1.8584 C 0 0 0 0 0 0 2.9258 2.7470 1.1865 C 0 0 0 0 0 0 1.7707 3.5030 0.7209 C 0 0 0 0 0 0 0.7663 2.9929 -0.1327 C 0 0 0 0 0 0 -0.2643 3.8803 -0.5176 C 0 0 0 0 0 0 -0.3263 5.1691 -0.1199 N 0 0 0 0 0 0 0.6444 5.6361 0.6871 C 0 0 0 0 0 0 1.7142 4.8413 1.1365 C 0 0 0 0 0 0 2.6682 5.3657 1.9784 O 0 0 0 0 0 0 0.5288 7.0869 1.1030 C 0 0 0 0 0 0 0.8079 1.5485 -0.6202 C 0 0 0 0 0 0 -0.2582 1.1828 -1.4719 O 0 0 0 0 0 0 5.0489 2.4075 2.1758 C 0 0 0 0 0 0 5.3760 1.4327 1.5044 O 0 0 0 0 0 0 5.6556 2.6209 3.3386 N 0 0 0 0 0 0 12.3881 5.6755 1.9131 H 0 0 0 0 0 0 11.0372 6.2064 0.9138 H 0 0 0 0 0 0 11.1369 6.7097 2.5993 H 0 0 0 0 0 0 10.8383 4.3094 3.3241 H 0 0 0 0 0 0 10.7394 3.8118 1.6544 H 0 0 0 0 0 0 8.7382 4.3312 0.2734 H 0 0 0 0 0 0 6.3107 4.7702 0.2799 H 0 0 0 0 0 0 6.5447 6.0080 4.4106 H 0 0 0 0 0 0 8.9806 5.5713 4.4002 H 0 0 0 0 0 0 2.9377 1.6860 0.9834 H 0 0 0 0 0 0 -1.0660 3.5628 -1.1676 H 0 0 0 0 0 0 0.4034 7.1576 2.1831 H 0 0 0 0 0 0 1.4320 7.6298 0.8248 H 0 0 0 0 0 0 -0.3231 7.5716 0.6253 H 0 0 0 0 0 0 0.8003 0.8824 0.2437 H 0 0 0 0 0 0 1.7462 1.3814 -1.1514 H 0 0 0 0 0 0 -0.1465 0.2808 -1.7362 H 0 0 0 0 0 0 5.4642 3.4596 3.8653 H 0 0 0 0 0 0 6.4228 2.0162 3.5832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03854084 > -10.2309 > 0.000110427 > 1 > ZINC03854084-694 $$$$ ZINC03854666 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 9.8529 4.6166 1.0387 C 0 0 0 0 0 0 9.0861 3.4686 0.7051 O 0 0 0 0 0 0 7.8876 3.2775 1.3619 C 0 0 0 0 0 0 7.3651 4.1480 2.3493 C 0 0 0 0 0 0 6.1342 3.8585 2.9691 C 0 0 0 0 0 0 5.4123 2.7063 2.6063 C 0 0 0 0 0 0 5.9059 1.8418 1.6065 C 0 0 0 0 0 0 7.1519 2.1289 1.0072 C 0 0 0 0 0 0 7.6765 1.3060 0.0570 O 0 0 0 0 0 0 5.1713 0.6174 1.2397 C 0 0 0 0 0 0 3.9264 0.4681 0.7091 C 0 0 0 0 0 0 3.1021 1.6033 0.2872 C 0 0 0 0 0 0 3.4051 2.8605 0.3115 N 0 0 0 0 0 0 1.8665 1.2129 -0.1996 N 0 0 0 0 0 0 0.9652 2.1686 -0.6283 N 0 0 0 0 0 0 1.2883 3.1280 -0.6108 H 0 0 0 0 0 0 -0.2373 1.7278 -1.1332 C 0 0 0 0 0 0 -1.2297 2.5029 -1.6193 C 0 0 0 0 0 0 -1.1449 4.0240 -1.6745 C 0 0 0 0 0 0 -1.4113 4.5435 -3.0971 C 0 0 0 0 0 0 -2.7474 4.0194 -3.6474 C 0 0 0 0 0 0 -2.8053 2.4844 -3.5932 C 0 0 0 0 0 0 -2.5414 1.9584 -2.1723 C 0 0 0 0 0 0 -0.2510 -0.0429 -1.0341 S 0 0 0 0 0 0 1.4217 -0.0854 -0.3241 C 0 0 0 0 0 0 2.1245 -1.1179 0.0217 N 0 0 0 0 0 0 3.4106 -0.9241 0.5506 C 0 0 0 0 0 0 4.0758 -1.9072 0.8774 O 0 0 0 0 0 0 10.7641 4.6277 0.4407 H 0 0 0 0 0 0 9.3074 5.5367 0.8244 H 0 0 0 0 0 0 10.1485 4.6076 2.0888 H 0 0 0 0 0 0 7.8917 5.0393 2.6540 H 0 0 0 0 0 0 5.7446 4.5201 3.7297 H 0 0 0 0 0 0 4.4737 2.4874 3.0966 H 0 0 0 0 0 0 8.5076 1.6652 -0.2232 H 0 0 0 0 0 0 5.7285 -0.2709 1.5024 H 0 0 0 0 0 0 4.3467 2.9632 0.6771 H 0 0 0 0 0 0 -1.8901 4.4298 -0.9894 H 0 0 0 0 0 0 -0.1791 4.3886 -1.3264 H 0 0 0 0 0 0 -0.5989 4.2315 -3.7552 H 0 0 0 0 0 0 -1.4093 5.6341 -3.1016 H 0 0 0 0 0 0 -2.8880 4.3616 -4.6735 H 0 0 0 0 0 0 -3.5716 4.4375 -3.0678 H 0 0 0 0 0 0 -2.0644 2.0672 -4.2769 H 0 0 0 0 0 0 -3.7774 2.1360 -3.9438 H 0 0 0 0 0 0 -2.5616 0.8695 -2.1779 H 0 0 0 0 0 0 -3.3463 2.2744 -1.5079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 27 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03854666 > 23.5121 > 7.53199e-05 > 1 > ZINC03854666-695 $$$$ ZINC03854697 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.6262 3.8148 7.4673 C 0 0 0 0 0 0 -2.9594 3.4097 6.1691 C 0 0 0 0 0 0 -3.6799 3.4550 4.9593 C 0 0 0 0 0 0 -3.0635 3.0776 3.7508 C 0 0 0 0 0 0 -1.7123 2.6550 3.7379 C 0 0 0 0 0 0 -1.0018 2.5991 4.9563 C 0 0 0 0 0 0 -1.6188 2.9769 6.1643 C 0 0 0 0 0 0 -1.0256 2.2389 2.5644 N 0 0 0 0 0 0 -1.3166 2.4816 1.2751 C 0 0 0 0 0 0 -2.2641 3.1663 0.8896 O 0 0 0 0 0 0 -0.3535 1.8618 0.2578 C 0 0 0 0 0 0 -0.8843 1.9691 -1.1024 N 0 0 0 0 0 0 -1.6139 1.0103 -1.6925 C 0 0 0 0 0 0 -1.9971 -0.0275 -1.1537 O 0 0 0 0 0 0 -1.8056 1.4940 -3.0456 C 0 0 0 0 0 0 -2.5089 0.9427 -4.0581 C 0 0 0 0 0 0 -3.1924 -0.3084 -4.2033 C 0 0 0 0 0 0 -4.4285 -0.5061 -4.7722 C 0 0 0 0 0 0 -4.8063 -1.8837 -4.7753 C 0 0 0 0 0 0 -3.8622 -2.7053 -4.2196 C 0 0 0 0 0 0 -2.4748 -1.8109 -3.6739 S 0 0 0 0 0 0 -5.2902 0.5907 -5.3209 C 0 0 0 0 0 0 -1.1368 2.6931 -3.1159 N 0 0 0 0 0 0 -0.5527 2.9533 -1.9515 C 0 0 0 0 0 0 0.1785 3.9127 -1.7237 O 0 0 0 0 0 0 -4.1157 2.9540 7.9232 H 0 0 0 0 0 0 -2.8965 4.2107 8.1742 H 0 0 0 0 0 0 -4.3776 4.5858 7.2939 H 0 0 0 0 0 0 -4.7112 3.7766 4.9491 H 0 0 0 0 0 0 -3.6522 3.1130 2.8464 H 0 0 0 0 0 0 0.0271 2.2718 4.9772 H 0 0 0 0 0 0 -1.0580 2.9323 7.0867 H 0 0 0 0 0 0 -0.1793 1.7180 2.7224 H 0 0 0 0 0 0 -0.1780 0.8156 0.5137 H 0 0 0 0 0 0 0.6110 2.3663 0.3336 H 0 0 0 0 0 0 -2.5126 1.5113 -4.9755 H 0 0 0 0 0 0 -5.7501 -2.2218 -5.1788 H 0 0 0 0 0 0 -3.8945 -3.7773 -4.0905 H 0 0 0 0 0 0 -4.8393 1.0404 -6.2055 H 0 0 0 0 0 0 -6.2758 0.2222 -5.6058 H 0 0 0 0 0 0 -5.4388 1.3806 -4.5841 H 0 0 0 0 0 0 -1.0702 3.2615 -3.9433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 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 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 M END > ZINC03854697 > -30.8354 > 8.76207e-05 > 1 > ZINC03854697-696 $$$$ ZINC03855134 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.9522 4.9927 0.5619 C 0 0 0 0 0 0 -2.9563 3.8578 0.4381 C 0 0 0 0 0 0 -3.4091 2.5198 0.4584 C 0 0 0 0 0 0 -2.4915 1.4563 0.3462 C 0 0 0 0 0 0 -1.1235 1.7516 0.2157 C 0 0 0 0 0 0 -0.6397 3.0921 0.1947 C 0 0 0 0 0 0 -1.5775 4.1393 0.3087 C 0 0 0 0 0 0 0.7381 3.1271 0.0601 N 0 0 0 0 0 0 1.0555 1.8357 -0.0001 C 0 0 0 0 0 0 0.0216 0.9879 0.0869 N 0 0 0 0 0 0 0.1197 -0.0124 0.0555 H 0 0 0 0 0 0 2.6832 1.2118 -0.1714 S 0 0 0 0 0 0 3.5498 2.7946 -0.4337 C 0 0 0 0 0 0 5.0641 2.6300 -0.6282 C 0 0 0 0 0 0 5.4793 1.5177 -0.9782 O 0 0 0 0 0 0 5.9807 3.7963 -0.3653 C 0 0 0 0 0 0 7.2846 3.5862 0.0284 C 0 0 0 0 0 0 8.1582 4.6428 0.3006 N 0 0 0 0 0 0 7.7498 5.9846 0.1339 C 0 0 0 0 0 0 8.5371 6.9206 0.2974 O 0 0 0 0 0 0 6.4142 6.2034 -0.2312 N 0 0 0 0 0 0 5.4864 5.1801 -0.5053 C 0 0 0 0 0 0 4.3474 5.4818 -0.8736 O 0 0 0 0 0 0 5.9533 7.5713 -0.3923 C 0 0 0 0 0 0 9.5317 4.4784 0.7422 C 0 0 0 0 0 0 7.8227 2.3112 0.1819 N 0 0 0 0 0 0 -4.1310 5.2241 1.6122 H 0 0 0 0 0 0 -3.5841 5.8934 0.0697 H 0 0 0 0 0 0 -4.9046 4.7266 0.1022 H 0 0 0 0 0 0 -4.4650 2.3064 0.5608 H 0 0 0 0 0 0 -2.8391 0.4347 0.3611 H 0 0 0 0 0 0 -1.2174 5.1562 0.2946 H 0 0 0 0 0 0 3.1260 3.2832 -1.3113 H 0 0 0 0 0 0 3.3610 3.4398 0.4244 H 0 0 0 0 0 0 4.9718 7.6601 0.0771 H 0 0 0 0 0 0 6.6286 8.2724 0.0986 H 0 0 0 0 0 0 5.9013 7.7642 -1.4646 H 0 0 0 0 0 0 10.1674 4.6212 -0.1327 H 0 0 0 0 0 0 9.7457 5.2157 1.5190 H 0 0 0 0 0 0 9.6712 3.4935 1.1819 H 0 0 0 0 0 0 7.2864 1.5287 -0.1914 H 0 0 0 0 0 0 8.8218 2.1716 0.1812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 25 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 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03855134 > 8.08974 > 7.34334e-05 > 1 > ZINC03855134-697 $$$$ ZINC03855134 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.2907 4.8499 0.1144 C 0 0 0 0 0 0 -3.2091 3.7882 0.1733 C 0 0 0 0 0 0 -3.5802 2.4292 0.2768 C 0 0 0 0 0 0 -2.6158 1.4002 0.3376 C 0 0 0 0 0 0 -1.2822 1.7938 0.2920 C 0 0 0 0 0 0 -0.9067 3.1506 0.1908 C 0 0 0 0 0 0 -1.8497 4.1729 0.1305 C 0 0 0 0 0 0 0.9588 1.9039 0.2550 C 0 0 0 0 0 0 -0.1002 1.0584 0.3290 N 0 0 0 0 0 0 -0.0017 0.0530 0.3978 H 0 0 0 0 0 0 2.6385 1.3986 0.2690 S 0 0 0 0 0 0 3.6266 2.9132 0.0483 C 0 0 0 0 0 0 5.1258 2.6604 -0.1935 C 0 0 0 0 0 0 5.4554 1.4923 -0.4233 O 0 0 0 0 0 0 6.1033 3.8147 -0.1428 C 0 0 0 0 0 0 7.4605 3.5865 -0.0484 C 0 0 0 0 0 0 8.3886 4.6287 0.0129 N 0 0 0 0 0 0 7.9692 5.9761 0.0612 C 0 0 0 0 0 0 8.7736 6.8976 0.2143 O 0 0 0 0 0 0 6.5942 6.2181 -0.0668 N 0 0 0 0 0 0 5.6158 5.2117 -0.1671 C 0 0 0 0 0 0 4.4247 5.5369 -0.2567 O 0 0 0 0 0 0 6.1295 7.5950 -0.0587 C 0 0 0 0 0 0 9.8260 4.4302 0.0794 C 0 0 0 0 0 0 8.0038 2.3081 0.0382 N 0 0 0 0 0 0 -4.6164 5.1168 1.1206 H 0 0 0 0 0 0 -3.9355 5.7550 -0.3797 H 0 0 0 0 0 0 -5.1599 4.4921 -0.4395 H 0 0 0 0 0 0 -4.6316 2.1679 0.3110 H 0 0 0 0 0 0 -2.9239 0.3660 0.4159 H 0 0 0 0 0 0 -1.5759 5.2168 0.0547 H 0 0 0 0 0 0 3.2323 3.4536 -0.8121 H 0 0 0 0 0 0 3.5042 3.5380 0.9331 H 0 0 0 0 0 0 5.6957 7.7788 0.9250 H 0 0 0 0 0 0 6.9486 8.2871 -0.2564 H 0 0 0 0 0 0 5.3901 7.7141 -0.8525 H 0 0 0 0 0 0 10.3338 5.2249 -0.4711 H 0 0 0 0 0 0 10.1001 4.4350 1.1353 H 0 0 0 0 0 0 10.0884 3.4899 -0.4013 H 0 0 0 0 0 0 7.4165 1.4921 -0.1238 H 0 0 0 0 0 0 8.9994 2.1379 0.0301 H 0 0 0 0 0 0 0.4871 3.1775 0.1715 N 0 3 0 0 0 0 1.0716 4.0005 0.1069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 42 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 24 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 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03855134 > 44.5713 > 0.000112719 > 1 > ZINC03855134-698 $$$$ ZINC03855459 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.0488 -5.3326 -0.6656 C 0 0 0 0 0 0 3.1272 -4.3917 -0.1592 C 0 0 0 0 0 0 4.3700 -4.9124 0.2589 C 0 0 0 0 0 0 5.3784 -4.0514 0.7336 C 0 0 0 0 0 0 5.1527 -2.6627 0.7938 C 0 0 0 0 0 0 3.9142 -2.1297 0.3773 C 0 0 0 0 0 0 2.9063 -2.9963 -0.0968 C 0 0 0 0 0 0 1.6697 -2.4389 -0.5079 N 0 0 0 0 0 0 0.9558 -3.0672 -0.8356 H 0 0 0 0 0 0 1.3498 -1.1328 -0.4862 C 0 0 0 0 0 0 0.2376 -0.7701 -0.8638 O 0 0 0 0 0 0 2.3940 -0.2180 0.0046 C 0 0 0 0 0 0 3.5974 -0.6921 0.4089 C 0 0 0 0 0 0 4.5764 0.1192 0.8442 O 0 0 0 0 0 0 2.0563 1.2011 0.0510 C 0 0 0 0 0 0 1.6535 1.9328 1.1260 C 0 0 0 0 0 0 1.3695 3.3552 0.9377 C 0 0 0 0 0 0 1.5248 3.9603 -0.1222 O 0 0 0 0 0 0 0.9313 4.0287 2.0015 N 0 0 0 0 0 0 0.7098 3.5697 3.2516 C 0 0 0 0 0 0 0.1742 4.6977 4.3623 S 0 0 0 0 0 0 0.9614 2.2274 3.4489 N 0 0 0 0 0 0 1.4355 1.3810 2.4797 C 0 0 0 0 0 0 1.6741 0.2002 2.7466 O 0 0 0 0 0 0 0.7356 1.6342 4.7974 C 0 0 0 0 0 0 2.0059 1.6205 5.6318 C 0 0 0 0 0 0 2.1556 2.2775 6.7912 C 0 0 0 0 0 0 1.7795 -5.0859 -1.6930 H 0 0 0 0 0 0 2.3852 -6.3696 -0.6474 H 0 0 0 0 0 0 1.1569 -5.2593 -0.0427 H 0 0 0 0 0 0 4.5582 -5.9757 0.2201 H 0 0 0 0 0 0 6.3275 -4.4560 1.0543 H 0 0 0 0 0 0 5.9313 -2.0107 1.1617 H 0 0 0 0 0 0 4.2556 1.0039 0.7819 H 0 0 0 0 0 0 2.1378 1.7052 -0.9023 H 0 0 0 0 0 0 0.7438 5.0085 1.8547 H 0 0 0 0 0 0 -0.0683 2.1163 5.3536 H 0 0 0 0 0 0 0.3764 0.6054 4.7256 H 0 0 0 0 0 0 2.8272 1.0288 5.2498 H 0 0 0 0 0 0 1.3566 2.8778 7.2034 H 0 0 0 0 0 0 3.0812 2.2266 7.3460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 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 37 1 0 0 0 25 38 1 0 0 0 26 27 2 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC03855459 > -7.50288 > 0.000127384 > 1 > ZINC03855459-699 $$$$ ZINC03855545 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.6466 1.6518 -2.7807 C 0 0 0 0 0 0 -3.9032 1.0574 -1.6026 C 0 0 0 0 0 0 -4.6073 0.6602 -0.4479 C 0 0 0 0 0 0 -3.9131 0.1001 0.6409 C 0 0 0 0 0 0 -2.5158 -0.0616 0.5799 C 0 0 0 0 0 0 -1.7970 0.3477 -0.5679 C 0 0 0 0 0 0 -2.5037 0.8925 -1.6608 C 0 0 0 0 0 0 -0.4137 0.1671 -0.6817 N 0 0 0 0 0 0 0.3862 0.7558 0.1499 C 0 0 0 0 0 0 1.7297 0.4987 -0.0281 N 0 0 0 0 0 0 2.0207 -0.1192 -0.7700 H 0 0 0 0 0 0 2.6888 1.0649 0.7879 C 0 0 0 0 0 0 2.3821 1.8673 1.7613 N 0 0 0 0 0 0 1.0099 2.1154 1.9205 C 0 0 0 0 0 0 0.0403 1.6277 1.2052 N 0 0 0 0 0 0 0.6600 2.9574 2.9333 N 0 0 0 0 0 0 4.1232 0.6891 0.4738 C 0 0 0 0 0 0 4.3462 -0.4734 -0.9162 S 0 0 0 0 0 0 6.1049 -0.6063 -0.8910 C 0 0 0 0 0 0 6.9055 0.0381 -0.0499 N 0 0 0 0 0 0 8.1923 -0.3631 -0.3897 C 0 0 0 0 0 0 8.1265 -1.2477 -1.4383 C 0 0 0 0 0 0 6.7800 -1.3935 -1.7487 N 0 0 0 0 0 0 6.2259 -2.2322 -2.7933 C 0 0 0 0 0 0 -4.9109 0.8688 -3.4916 H 0 0 0 0 0 0 -5.5624 2.1461 -2.4559 H 0 0 0 0 0 0 -4.0304 2.3902 -3.2945 H 0 0 0 0 0 0 -5.6796 0.7794 -0.3933 H 0 0 0 0 0 0 -4.4514 -0.2077 1.5249 H 0 0 0 0 0 0 -1.9942 -0.4937 1.4215 H 0 0 0 0 0 0 -1.9647 1.1890 -2.5488 H 0 0 0 0 0 0 -0.2976 3.2053 3.1159 H 0 0 0 0 0 0 1.3398 3.3897 3.5349 H 0 0 0 0 0 0 4.6803 1.6024 0.2603 H 0 0 0 0 0 0 4.5701 0.2547 1.3691 H 0 0 0 0 0 0 9.0556 0.0124 0.1413 H 0 0 0 0 0 0 8.9096 -1.7677 -1.9700 H 0 0 0 0 0 0 5.6705 -1.6171 -3.5020 H 0 0 0 0 0 0 7.0226 -2.7534 -3.3241 H 0 0 0 0 0 0 5.5516 -2.9681 -2.3542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 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 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03855545 > -90.3856 > 9.44485e-05 > 1 > ZINC03855545-700 $$$$ ZINC03855577 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 7.4855 2.8567 1.2213 C 0 0 0 0 0 0 6.3837 1.9036 0.8072 C 0 0 0 0 0 0 5.7784 1.0631 1.7616 C 0 0 0 0 0 0 4.7528 0.1814 1.3745 C 0 0 0 0 0 0 4.3135 0.1376 0.0342 C 0 0 0 0 0 0 4.9373 0.9671 -0.9315 C 0 0 0 0 0 0 5.9636 1.8503 -0.5366 C 0 0 0 0 0 0 4.5141 0.9235 -2.3900 C 0 0 0 0 0 0 3.2511 -0.7101 -0.3076 N 0 0 0 0 0 0 2.0440 -0.2328 -0.2870 C 0 0 0 0 0 0 1.8122 1.0889 0.0598 N 0 0 0 0 0 0 2.6044 1.6734 0.2912 H 0 0 0 0 0 0 0.5438 1.6271 0.0712 C 0 0 0 0 0 0 -0.5047 0.9242 -0.2323 N 0 0 0 0 0 0 -0.2483 -0.4141 -0.5716 C 0 0 0 0 0 0 0.9110 -1.0034 -0.6145 N 0 0 0 0 0 0 -1.3339 -1.1739 -0.8905 N 0 0 0 0 0 0 0.4644 3.0904 0.4585 C 0 0 0 0 0 0 2.0743 3.9130 0.7180 S 0 0 0 0 0 0 1.5068 5.5255 1.1457 C 0 0 0 0 0 0 0.2326 5.8936 1.2122 N 0 0 0 0 0 0 0.2589 7.2336 1.5814 C 0 0 0 0 0 0 1.5641 7.6357 1.7280 C 0 0 0 0 0 0 2.3532 6.5277 1.4449 N 0 0 0 0 0 0 3.8019 6.4741 1.4703 C 0 0 0 0 0 0 7.0671 3.8343 1.4611 H 0 0 0 0 0 0 8.0153 2.4841 2.0986 H 0 0 0 0 0 0 8.2130 2.9803 0.4185 H 0 0 0 0 0 0 6.0977 1.0876 2.7935 H 0 0 0 0 0 0 4.2945 -0.4595 2.1146 H 0 0 0 0 0 0 6.4357 2.4883 -1.2699 H 0 0 0 0 0 0 3.5384 1.3920 -2.5192 H 0 0 0 0 0 0 5.2289 1.4424 -3.0287 H 0 0 0 0 0 0 4.4475 -0.1085 -2.7367 H 0 0 0 0 0 0 -2.2697 -0.8063 -0.8826 H 0 0 0 0 0 0 -1.2537 -2.1438 -1.1440 H 0 0 0 0 0 0 -0.0827 3.6264 -0.3183 H 0 0 0 0 0 0 -0.1264 3.1752 1.3715 H 0 0 0 0 0 0 -0.6540 7.7974 1.7114 H 0 0 0 0 0 0 1.9781 8.5945 2.0031 H 0 0 0 0 0 0 4.1763 6.2019 0.4829 H 0 0 0 0 0 0 4.2129 7.4437 1.7515 H 0 0 0 0 0 0 4.1289 5.7261 2.1933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03855577 > -98.6899 > 6.82157e-05 > 1 > ZINC03855577-701 $$$$ ZINC03855577 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.5331 1.7405 -0.5256 C 0 0 0 0 0 0 7.1057 1.3847 -0.1629 C 0 0 0 0 0 0 6.5486 1.8393 1.0479 C 0 0 0 0 0 0 5.2280 1.4943 1.3886 C 0 0 0 0 0 0 4.4489 0.7001 0.5201 C 0 0 0 0 0 0 5.0180 0.2184 -0.6851 C 0 0 0 0 0 0 6.3412 0.5710 -1.0222 C 0 0 0 0 0 0 4.2305 -0.6879 -1.6170 C 0 0 0 0 0 0 3.1205 0.4180 0.8623 N 0 0 0 0 0 0 2.1874 1.2093 0.4354 C 0 0 0 0 0 0 2.4977 2.3103 -0.3512 N 0 0 0 0 0 0 3.4757 2.4243 -0.5859 H 0 0 0 0 0 0 1.5248 3.2074 -0.7402 C 0 0 0 0 0 0 0.2708 3.0588 -0.4327 N 0 0 0 0 0 0 -0.0247 1.8945 0.2965 C 0 0 0 0 0 0 0.8268 1.0251 0.7479 N 0 0 0 0 0 0 -1.3379 1.6585 0.5748 N 0 0 0 0 0 0 2.0179 4.4588 -1.4282 C 0 0 0 0 0 0 2.3624 5.7983 -0.2517 S 0 0 0 0 0 0 1.0177 5.7462 0.8934 C 0 0 0 0 0 0 -1.0261 5.8953 1.7315 C 0 0 0 0 0 0 -0.2029 5.3851 2.7066 C 0 0 0 0 0 0 1.0537 5.3021 2.1586 N 0 0 0 0 0 0 2.2702 4.7937 2.7984 C 0 0 0 0 0 0 8.8284 2.6895 -0.0771 H 0 0 0 0 0 0 9.2143 0.9672 -0.1690 H 0 0 0 0 0 0 8.6515 1.8280 -1.6061 H 0 0 0 0 0 0 7.1375 2.4411 1.7256 H 0 0 0 0 0 0 4.8167 1.8377 2.3271 H 0 0 0 0 0 0 6.7817 0.2016 -1.9379 H 0 0 0 0 0 0 3.4446 -0.1313 -2.1268 H 0 0 0 0 0 0 4.8744 -1.1376 -2.3733 H 0 0 0 0 0 0 3.7674 -1.5002 -1.0551 H 0 0 0 0 0 0 -2.0883 2.1140 0.0838 H 0 0 0 0 0 0 -1.6107 0.7833 0.9982 H 0 0 0 0 0 0 2.9141 4.2491 -2.0141 H 0 0 0 0 0 0 1.2597 4.7970 -2.1360 H 0 0 0 0 0 0 -2.0881 6.1077 1.7414 H 0 0 0 0 0 0 -0.4183 5.0702 3.7207 H 0 0 0 0 0 0 3.0644 5.5371 2.7159 H 0 0 0 0 0 0 2.0773 4.5887 3.8518 H 0 0 0 0 0 0 2.5783 3.8716 2.3037 H 0 0 0 0 0 0 -0.2393 6.1060 0.6279 N 0 3 0 0 0 0 -0.5558 6.4349 -0.2760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 23 1 0 0 0 20 43 2 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03855577 > -75.3081 > 6.07951e-05 > 1 > ZINC03855577-702 $$$$ ZINC03855578 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.3435 4.3128 -9.0975 C 0 0 0 0 0 0 -1.9955 3.9247 -7.6757 C 0 0 0 0 0 0 -2.6953 4.4939 -6.5942 C 0 0 0 0 0 0 -2.3680 4.1323 -5.2743 C 0 0 0 0 0 0 -1.3448 3.1914 -5.0181 C 0 0 0 0 0 0 -0.6322 2.6310 -6.1064 C 0 0 0 0 0 0 -0.9639 2.9974 -7.4279 C 0 0 0 0 0 0 0.4839 1.6300 -5.8678 C 0 0 0 0 0 0 -1.0024 2.8613 -3.7015 N 0 0 0 0 0 0 -1.8001 2.1050 -3.0173 C 0 0 0 0 0 0 -1.4052 1.8311 -1.7245 N 0 0 0 0 0 0 -0.5437 2.2238 -1.3775 H 0 0 0 0 0 0 -2.1626 1.0322 -0.8913 C 0 0 0 0 0 0 -3.2818 0.4978 -1.2754 N 0 0 0 0 0 0 -3.6620 0.7917 -2.5941 C 0 0 0 0 0 0 -3.0162 1.5305 -3.4464 N 0 0 0 0 0 0 -4.8328 0.2432 -3.0243 N 0 0 0 0 0 0 -1.6027 0.8192 0.5010 C 0 0 0 0 0 0 -0.0206 1.6606 0.8506 S 0 0 0 0 0 0 0.2098 1.1414 2.5206 C 0 0 0 0 0 0 -0.6128 0.3424 3.1902 N 0 0 0 0 0 0 -0.0436 0.2050 4.4510 C 0 0 0 0 0 0 1.1189 0.9344 4.5025 C 0 0 0 0 0 0 1.2680 1.5296 3.2559 N 0 0 0 0 0 0 2.3545 2.3960 2.8427 C 0 0 0 0 0 0 -1.7149 5.1410 -9.4250 H 0 0 0 0 0 0 -2.1903 3.4738 -9.7768 H 0 0 0 0 0 0 -3.3867 4.6207 -9.1738 H 0 0 0 0 0 0 -3.4848 5.2097 -6.7689 H 0 0 0 0 0 0 -2.9121 4.5751 -4.4533 H 0 0 0 0 0 0 -0.4238 2.5654 -8.2575 H 0 0 0 0 0 0 0.0924 0.7468 -5.3627 H 0 0 0 0 0 0 0.9437 1.3106 -6.8028 H 0 0 0 0 0 0 1.2591 2.0716 -5.2415 H 0 0 0 0 0 0 -5.1816 0.3936 -3.9558 H 0 0 0 0 0 0 -5.4014 -0.3450 -2.4397 H 0 0 0 0 0 0 -2.3456 1.1537 1.2265 H 0 0 0 0 0 0 -1.4731 -0.2522 0.6606 H 0 0 0 0 0 0 -0.5104 -0.4016 5.2142 H 0 0 0 0 0 0 1.8286 1.0710 5.3052 H 0 0 0 0 0 0 1.9580 3.3703 2.5555 H 0 0 0 0 0 0 3.0653 2.5286 3.6583 H 0 0 0 0 0 0 2.8712 1.9553 1.9897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03855578 > -95.7569 > 8.33207e-05 > 1 > ZINC03855578-703 $$$$ ZINC03855585 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.4146 3.4039 1.9894 C 0 0 0 0 0 0 1.2997 2.3436 1.3679 C 0 0 0 0 0 0 2.1686 1.5835 2.1769 C 0 0 0 0 0 0 2.9881 0.5948 1.5998 C 0 0 0 0 0 0 2.9516 0.3647 0.2080 C 0 0 0 0 0 0 2.0645 1.1111 -0.5965 C 0 0 0 0 0 0 1.2451 2.0999 -0.0195 C 0 0 0 0 0 0 3.7992 -0.5851 -0.3717 N 0 0 0 0 0 0 4.9737 -0.2086 -0.7770 C 0 0 0 0 0 0 5.3839 1.1085 -0.6399 N 0 0 0 0 0 0 4.7515 1.7744 -0.2174 H 0 0 0 0 0 0 6.6256 1.5317 -1.0625 C 0 0 0 0 0 0 7.4789 0.7219 -1.6117 N 0 0 0 0 0 0 7.0431 -0.6066 -1.7408 C 0 0 0 0 0 0 5.8942 -1.0936 -1.3721 N 0 0 0 0 0 0 7.9215 -1.4764 -2.3146 N 0 0 0 0 0 0 6.9205 3.0020 -0.8408 C 0 0 0 0 0 0 5.5765 3.9546 -0.0518 S 0 0 0 0 0 0 6.3426 5.5410 -0.0009 C 0 0 0 0 0 0 7.5622 5.8142 -0.4495 N 0 0 0 0 0 0 7.7446 7.1709 -0.2073 C 0 0 0 0 0 0 6.6153 7.6790 0.3871 C 0 0 0 0 0 0 5.7244 6.6202 0.5128 N 0 0 0 0 0 0 4.3940 6.6791 1.0860 C 0 0 0 0 0 0 -0.5391 2.9680 2.2881 H 0 0 0 0 0 0 0.8858 3.8371 2.8720 H 0 0 0 0 0 0 0.2174 4.2106 1.2828 H 0 0 0 0 0 0 2.2078 1.7505 3.2437 H 0 0 0 0 0 0 3.6499 0.0152 2.2283 H 0 0 0 0 0 0 2.0144 0.9296 -1.6611 H 0 0 0 0 0 0 0.5716 2.6653 -0.6474 H 0 0 0 0 0 0 8.8326 -1.1919 -2.6308 H 0 0 0 0 0 0 7.7020 -2.4484 -2.4508 H 0 0 0 0 0 0 7.8187 3.0867 -0.2277 H 0 0 0 0 0 0 7.1560 3.4572 -1.8037 H 0 0 0 0 0 0 8.6647 7.6700 -0.4768 H 0 0 0 0 0 0 6.3852 8.6805 0.7193 H 0 0 0 0 0 0 4.3316 6.0023 1.9388 H 0 0 0 0 0 0 4.1685 7.6921 1.4190 H 0 0 0 0 0 0 3.6588 6.3785 0.3388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 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 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03855585 > -93.4442 > 8.57314e-05 > 1 > ZINC03855585-704 $$$$ ZINC03855585 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.9983 1.2160 0.9491 C 0 0 0 0 0 0 0.4875 0.9904 0.7562 C 0 0 0 0 0 0 1.3966 1.3567 1.7692 C 0 0 0 0 0 0 2.7755 1.1312 1.5969 C 0 0 0 0 0 0 3.2561 0.5462 0.4061 C 0 0 0 0 0 0 2.3418 0.1596 -0.5975 C 0 0 0 0 0 0 0.9632 0.3857 -0.4248 C 0 0 0 0 0 0 4.6292 0.3581 0.2226 N 0 0 0 0 0 0 5.3094 1.2712 -0.3960 C 0 0 0 0 0 0 4.6925 2.4242 -0.8628 N 0 0 0 0 0 0 3.6941 2.4872 -0.7126 H 0 0 0 0 0 0 5.4220 3.4354 -1.4538 C 0 0 0 0 0 0 6.7062 3.3582 -1.6389 N 0 0 0 0 0 0 7.2916 2.1512 -1.2207 C 0 0 0 0 0 0 6.6969 1.1702 -0.6139 N 0 0 0 0 0 0 8.6243 1.9967 -1.4608 N 0 0 0 0 0 0 4.6646 4.7072 -1.7583 C 0 0 0 0 0 0 4.7705 5.9127 -0.4049 S 0 0 0 0 0 0 6.4685 5.8902 0.0826 C 0 0 0 0 0 0 8.6633 6.1774 0.0380 C 0 0 0 0 0 0 8.3480 5.4880 1.1844 C 0 0 0 0 0 0 6.9845 5.3236 1.1836 N 0 0 0 0 0 0 6.1736 4.6269 2.1859 C 0 0 0 0 0 0 -1.4520 0.3438 1.4209 H 0 0 0 0 0 0 -1.1847 2.0833 1.5832 H 0 0 0 0 0 0 -1.4963 1.3849 -0.0062 H 0 0 0 0 0 0 1.0371 1.7970 2.6886 H 0 0 0 0 0 0 3.4614 1.4008 2.3874 H 0 0 0 0 0 0 2.6927 -0.3197 -1.5012 H 0 0 0 0 0 0 0.2709 0.0784 -1.1962 H 0 0 0 0 0 0 9.1261 2.5603 -2.1255 H 0 0 0 0 0 0 9.0645 1.1061 -1.2793 H 0 0 0 0 0 0 5.0754 5.1561 -2.6638 H 0 0 0 0 0 0 3.6166 4.4907 -1.9707 H 0 0 0 0 0 0 9.6201 6.5027 -0.3519 H 0 0 0 0 0 0 8.9808 5.1009 1.9740 H 0 0 0 0 0 0 6.7934 4.3557 3.0409 H 0 0 0 0 0 0 5.3652 5.2790 2.5199 H 0 0 0 0 0 0 5.7557 3.7215 1.7438 H 0 0 0 0 0 0 7.4801 6.4083 -0.6162 N 0 3 0 0 0 0 7.3743 6.8620 -1.5153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 22 1 0 0 0 19 40 2 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03855585 > -69.8535 > 0.000159869 > 1 > ZINC03855585-705 $$$$ ZINC03855586 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.7494 8.2115 -0.3593 C 0 0 0 0 0 0 0.7951 7.0370 -0.4172 C 0 0 0 0 0 0 0.7325 6.2307 -1.5715 C 0 0 0 0 0 0 -0.1563 5.1395 -1.6251 C 0 0 0 0 0 0 -0.9843 4.8337 -0.5250 C 0 0 0 0 0 0 -0.9309 5.6584 0.6234 C 0 0 0 0 0 0 -0.0424 6.7494 0.6791 C 0 0 0 0 0 0 -1.8813 3.7645 -0.6327 N 0 0 0 0 0 0 -1.8143 2.7757 0.2016 C 0 0 0 0 0 0 -2.7556 1.7823 0.0291 N 0 0 0 0 0 0 -3.4347 1.8680 -0.7115 H 0 0 0 0 0 0 -2.7935 0.6715 0.8482 C 0 0 0 0 0 0 -1.9494 0.5000 1.8197 N 0 0 0 0 0 0 -1.0001 1.5222 1.9732 C 0 0 0 0 0 0 -0.8903 2.5998 1.2545 N 0 0 0 0 0 0 -0.0993 1.3657 2.9836 N 0 0 0 0 0 0 -3.8843 -0.3348 0.5402 C 0 0 0 0 0 0 -4.9815 0.0956 -0.8542 S 0 0 0 0 0 0 -6.0418 -1.3137 -0.8217 C 0 0 0 0 0 0 -5.9366 -2.3266 0.0306 N 0 0 0 0 0 0 -6.9660 -3.1976 -0.3073 C 0 0 0 0 0 0 -7.6683 -2.6760 -1.3660 C 0 0 0 0 0 0 -7.0630 -1.4666 -1.6848 N 0 0 0 0 0 0 -7.4634 -0.5586 -2.7416 C 0 0 0 0 0 0 1.2620 9.1103 -0.7375 H 0 0 0 0 0 0 2.0728 8.3997 0.6648 H 0 0 0 0 0 0 2.6375 8.0211 -0.9624 H 0 0 0 0 0 0 1.3628 6.4450 -2.4219 H 0 0 0 0 0 0 -0.1987 4.5320 -2.5170 H 0 0 0 0 0 0 -1.5677 5.4500 1.4708 H 0 0 0 0 0 0 -0.0101 7.3627 1.5675 H 0 0 0 0 0 0 -0.0996 0.5614 3.5871 H 0 0 0 0 0 0 0.6267 2.0387 3.1618 H 0 0 0 0 0 0 -3.4165 -1.2985 0.3341 H 0 0 0 0 0 0 -4.4922 -0.4697 1.4359 H 0 0 0 0 0 0 -7.1189 -4.1215 0.2323 H 0 0 0 0 0 0 -8.5249 -3.0605 -1.8996 H 0 0 0 0 0 0 -6.6410 -0.4297 -3.4459 H 0 0 0 0 0 0 -8.3282 -0.9540 -3.2743 H 0 0 0 0 0 0 -7.7226 0.4106 -2.3142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 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 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03855586 > -91.5916 > 0.000107583 > 1 > ZINC03855586-706 $$$$ ZINC03855594 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.3187 2.2356 2.8723 C 0 0 0 0 0 0 1.2133 1.3739 3.2428 N 0 0 0 0 0 0 1.0507 0.7209 4.4585 C 0 0 0 0 0 0 -0.1276 0.0206 4.3715 C 0 0 0 0 0 0 -0.6931 0.2330 3.1195 N 0 0 0 0 0 0 0.1474 1.0456 2.4896 C 0 0 0 0 0 0 -0.0708 1.6533 0.8482 S 0 0 0 0 0 0 -1.6265 0.7962 0.4257 C 0 0 0 0 0 0 -2.1612 1.0602 -0.9678 C 0 0 0 0 0 0 -1.4186 1.9326 -1.7381 N 0 0 0 0 0 0 -0.5753 2.3314 -1.3559 H 0 0 0 0 0 0 -1.7894 2.2528 -3.0272 C 0 0 0 0 0 0 -1.0125 3.0821 -3.6467 N 0 0 0 0 0 0 -1.3088 3.3872 -4.9780 C 0 0 0 0 0 0 -1.9513 4.6072 -5.2780 C 0 0 0 0 0 0 -2.2513 4.9457 -6.6097 C 0 0 0 0 0 0 -1.9003 4.0675 -7.6504 C 0 0 0 0 0 0 -1.2460 2.8549 -7.3603 C 0 0 0 0 0 0 -0.9389 2.5020 -6.0217 C 0 0 0 0 0 0 -0.2819 1.3392 -5.6710 O 0 0 0 0 0 0 -0.0843 0.3522 -6.6704 C 0 0 0 0 0 0 -2.9708 1.6530 -3.5176 N 0 0 0 0 0 0 -3.6049 0.8453 -2.7209 C 0 0 0 0 0 0 -3.2469 0.5006 -1.4083 N 0 0 0 0 0 0 -4.7410 0.2718 -3.2085 N 0 0 0 0 0 0 1.9439 3.2318 2.6352 H 0 0 0 0 0 0 3.0327 2.3109 3.6924 H 0 0 0 0 0 0 2.8250 1.8272 1.9972 H 0 0 0 0 0 0 1.7628 0.8019 5.2664 H 0 0 0 0 0 0 -0.6079 -0.6127 5.1038 H 0 0 0 0 0 0 -2.3919 1.0814 1.1487 H 0 0 0 0 0 0 -1.4763 -0.2783 0.5396 H 0 0 0 0 0 0 -2.2229 5.2832 -4.4808 H 0 0 0 0 0 0 -2.7500 5.8780 -6.8304 H 0 0 0 0 0 0 -2.1285 4.3257 -8.6741 H 0 0 0 0 0 0 -0.9829 2.2130 -8.1858 H 0 0 0 0 0 0 -1.0282 0.0541 -7.1289 H 0 0 0 0 0 0 0.6016 0.7008 -7.4432 H 0 0 0 0 0 0 0.3555 -0.5351 -6.2154 H 0 0 0 0 0 0 -5.0743 0.4562 -4.1391 H 0 0 0 0 0 0 -5.2973 -0.3675 -2.6678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 24 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 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 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03855594 > -92.2417 > 0.000106066 > 1 > ZINC03855594-707 $$$$ ZINC03855613 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.3889 -0.5342 -2.8498 C 0 0 0 0 0 0 -7.0582 -1.4329 -1.7614 N 0 0 0 0 0 0 -7.7079 -2.6207 -1.4490 C 0 0 0 0 0 0 -7.0657 -3.1409 -0.3521 C 0 0 0 0 0 0 -6.0296 -2.2902 0.0157 N 0 0 0 0 0 0 -6.0715 -1.2905 -0.8574 C 0 0 0 0 0 0 -4.9745 0.0909 -0.8669 S 0 0 0 0 0 0 -3.9313 -0.3576 0.5627 C 0 0 0 0 0 0 -2.8210 0.6198 0.8936 C 0 0 0 0 0 0 -2.7389 1.7303 0.0774 N 0 0 0 0 0 0 -3.4003 1.8326 -0.6770 H 0 0 0 0 0 0 -1.7758 2.6988 0.2702 C 0 0 0 0 0 0 -1.8003 3.6912 -0.5622 N 0 0 0 0 0 0 -0.8765 4.7345 -0.4337 C 0 0 0 0 0 0 -0.8248 5.5564 0.7155 C 0 0 0 0 0 0 0.0933 6.6212 0.7950 C 0 0 0 0 0 0 0.9707 6.8935 -0.2834 C 0 0 0 0 0 0 0.9021 6.0828 -1.4329 C 0 0 0 0 0 0 -0.0150 5.0176 -1.5123 C 0 0 0 0 0 0 1.8982 7.9123 -0.2922 O 0 0 0 0 0 0 1.9950 8.7377 0.8588 C 0 0 0 0 0 0 -0.8772 2.4983 1.3406 N 0 0 0 0 0 0 -1.0282 1.4223 2.0545 C 0 0 0 0 0 0 -2.0005 0.4254 1.8808 N 0 0 0 0 0 0 -0.1508 1.2397 3.0811 N 0 0 0 0 0 0 -6.5338 -0.4385 -3.5195 H 0 0 0 0 0 0 -8.2397 -0.9174 -3.4132 H 0 0 0 0 0 0 -7.6413 0.4486 -2.4504 H 0 0 0 0 0 0 -8.5504 -2.9931 -2.0129 H 0 0 0 0 0 0 -7.2657 -4.0509 0.1957 H 0 0 0 0 0 0 -3.4859 -1.3363 0.3785 H 0 0 0 0 0 0 -4.5683 -0.4666 1.4415 H 0 0 0 0 0 0 -1.4863 5.3652 1.5478 H 0 0 0 0 0 0 0.1019 7.2139 1.6959 H 0 0 0 0 0 0 1.5613 6.2829 -2.2643 H 0 0 0 0 0 0 -0.0514 4.4136 -2.4068 H 0 0 0 0 0 0 2.2688 8.1592 1.7422 H 0 0 0 0 0 0 2.7721 9.4854 0.7009 H 0 0 0 0 0 0 1.0609 9.2682 1.0482 H 0 0 0 0 0 0 -0.1821 0.4321 3.6794 H 0 0 0 0 0 0 0.5931 1.8890 3.2725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 24 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 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 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03855613 > -91.3736 > 0.000108898 > 1 > ZINC03855613-708 $$$$ ZINC03856445 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.0695 3.0791 -1.9631 C 0 0 0 0 0 0 -1.1220 1.8223 -1.3067 O 0 0 0 0 0 0 0.0670 1.2239 -0.9464 C 0 0 0 0 0 0 1.3342 1.8522 -1.0446 C 0 0 0 0 0 0 2.5027 1.1678 -0.6549 C 0 0 0 0 0 0 2.4216 -0.1512 -0.1710 C 0 0 0 0 0 0 1.1647 -0.7771 -0.0717 C 0 0 0 0 0 0 -0.0049 -0.0946 -0.4487 C 0 0 0 0 0 0 -1.2405 -0.6892 -0.3355 O 0 0 0 0 0 0 -1.4281 -2.0451 -0.1125 C 0 0 0 0 0 0 -2.5713 -2.5854 -0.2771 N 0 0 0 0 0 0 -3.6298 -1.8220 -0.7167 C 0 0 0 0 0 0 -3.8302 -1.1040 -1.8819 C 0 0 0 0 0 0 -5.0998 -0.4348 -1.9309 C 0 0 0 0 0 0 -5.8499 -0.6709 -0.8072 C 0 0 0 0 0 0 -5.0274 -1.7073 0.3211 S 0 0 0 0 0 0 -7.2134 -0.1262 -0.5376 C 0 0 0 0 0 0 -7.5480 1.0514 -1.4692 C 0 0 0 0 0 0 -7.1178 0.7607 -2.9200 C 0 0 0 0 0 0 -5.6084 0.4588 -3.0382 C 0 0 0 0 0 0 -2.9344 -0.9724 -2.9869 C 0 0 0 0 0 0 -2.2144 -0.8580 -3.8877 N 0 0 0 0 0 0 -0.1918 -2.7747 0.3494 C 0 0 0 0 0 0 1.0090 -2.1540 0.3672 C 0 0 0 0 0 0 -0.2638 -4.1842 0.7482 C 0 0 0 0 0 0 -1.1321 -4.7046 1.4378 O 0 0 0 0 0 0 0.7534 -4.9333 0.3195 N 0 0 0 0 0 0 -0.4716 3.0291 -2.8742 H 0 0 0 0 0 0 -2.0787 3.3768 -2.2475 H 0 0 0 0 0 0 -0.6694 3.8538 -1.3080 H 0 0 0 0 0 0 1.4351 2.8612 -1.4136 H 0 0 0 0 0 0 3.4637 1.6554 -0.7342 H 0 0 0 0 0 0 3.3220 -0.6761 0.1139 H 0 0 0 0 0 0 -7.9437 -0.9233 -0.6813 H 0 0 0 0 0 0 -7.2973 0.1841 0.5046 H 0 0 0 0 0 0 -8.6122 1.2835 -1.4165 H 0 0 0 0 0 0 -7.0204 1.9410 -1.1224 H 0 0 0 0 0 0 -7.6779 -0.1059 -3.2742 H 0 0 0 0 0 0 -7.3877 1.5876 -3.5775 H 0 0 0 0 0 0 -5.4096 0.0198 -4.0168 H 0 0 0 0 0 0 -5.0577 1.4000 -3.0136 H 0 0 0 0 0 0 1.8990 -2.6585 0.7134 H 0 0 0 0 0 0 1.4561 -4.5505 -0.2898 H 0 0 0 0 0 0 0.7383 -5.9101 0.5669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 24 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 23 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 13 21 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 3 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03856445 > 38.1479 > 0.000103099 > 1 > ZINC03856445-709 $$$$ ZINC03856525 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.0207 -2.8479 -0.9622 C 0 0 0 0 0 0 0.9189 -2.0546 -0.5454 O 0 0 0 0 0 0 1.0426 -0.6845 -0.6125 C 0 0 0 0 0 0 2.2119 -0.0077 -1.0418 C 0 0 0 0 0 0 2.2473 1.4005 -1.0762 C 0 0 0 0 0 0 1.1227 2.1512 -0.6854 C 0 0 0 0 0 0 -0.0373 1.4834 -0.2631 C 0 0 0 0 0 0 -0.0787 0.0758 -0.2244 C 0 0 0 0 0 0 -1.1694 2.3088 0.1177 C 0 0 0 0 0 0 -1.1190 3.6585 0.0643 C 0 0 0 0 0 0 0.1277 4.3662 -0.4098 C 0 0 0 0 0 0 0.2478 5.6322 -0.4983 N 0 0 0 0 0 0 1.4249 6.1843 -0.9487 C 0 0 0 0 0 0 2.0714 6.1049 -2.1678 C 0 0 0 0 0 0 3.2929 6.8584 -2.2183 C 0 0 0 0 0 0 3.5470 7.5068 -1.0365 C 0 0 0 0 0 0 2.3071 7.2157 0.1474 S 0 0 0 0 0 0 4.7292 8.3733 -0.7529 C 0 0 0 0 0 0 5.8487 8.1622 -1.7867 C 0 0 0 0 0 0 5.2851 8.0872 -3.2188 C 0 0 0 0 0 0 4.2475 6.9564 -3.3859 C 0 0 0 0 0 0 1.6586 5.3743 -3.3231 C 0 0 0 0 0 0 1.3508 4.7713 -4.2630 N 0 0 0 0 0 0 1.1897 3.5253 -0.7232 O 0 0 0 0 0 0 -2.3180 4.4206 0.4341 C 0 0 0 0 0 0 -2.7526 5.4209 -0.1231 O 0 0 0 0 0 0 -2.9886 3.9265 1.4763 N 0 0 0 0 0 0 1.7625 -3.9023 -0.8638 H 0 0 0 0 0 0 2.2699 -2.6663 -2.0086 H 0 0 0 0 0 0 2.9003 -2.6652 -0.3434 H 0 0 0 0 0 0 3.0957 -0.5443 -1.3505 H 0 0 0 0 0 0 3.1415 1.9092 -1.4054 H 0 0 0 0 0 0 -0.9740 -0.4343 0.0990 H 0 0 0 0 0 0 -2.0687 1.7883 0.4123 H 0 0 0 0 0 0 4.4107 9.4162 -0.7698 H 0 0 0 0 0 0 5.1060 8.1827 0.2527 H 0 0 0 0 0 0 6.5945 8.9533 -1.7018 H 0 0 0 0 0 0 6.3651 7.2266 -1.5674 H 0 0 0 0 0 0 4.8053 9.0402 -3.4465 H 0 0 0 0 0 0 6.0889 7.9694 -3.9463 H 0 0 0 0 0 0 3.7062 7.1070 -4.3209 H 0 0 0 0 0 0 4.7748 6.0078 -3.4936 H 0 0 0 0 0 0 -2.6427 3.1317 1.9862 H 0 0 0 0 0 0 -3.8178 4.4225 1.7628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 24 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 24 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 14 22 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 3 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03856525 > 36.3772 > 0.000139193 > 1 > ZINC03856525-710 $$$$ ZINC03857518 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 4.2468 6.4921 10.9216 C 0 0 0 0 0 0 5.1211 6.1914 9.6991 C 0 0 0 0 0 0 4.2992 5.7007 8.4973 C 0 0 0 0 0 0 5.1729 5.3948 7.2662 C 0 0 0 0 0 0 4.3647 4.9462 6.0456 C 0 0 0 0 0 0 3.2122 4.5315 6.1620 O 0 0 0 0 0 0 4.9739 5.0246 4.8562 N 0 0 0 0 0 0 4.3192 4.6135 3.7016 N 0 0 0 0 0 0 4.6450 5.1183 2.4488 C 0 0 0 0 0 0 3.9866 4.9310 1.2736 C 0 0 0 0 0 0 4.4533 5.5213 -0.0014 C 0 0 0 0 0 0 3.8856 5.3929 -1.1220 N 0 0 0 0 0 0 2.7162 4.6292 -1.2017 C 0 0 0 0 0 0 2.1438 4.5146 -2.2850 O 0 0 0 0 0 0 2.2093 4.0355 -0.0736 N 0 0 0 0 0 0 2.7564 4.1314 1.1742 C 0 0 0 0 0 0 2.2237 3.5901 2.1521 O 0 0 0 0 0 0 1.0840 3.1763 -0.2318 C 0 0 0 0 0 0 -0.2316 3.6704 -0.0803 C 0 0 0 0 0 0 -1.3301 2.8031 -0.2410 C 0 0 0 0 0 0 -1.1180 1.4452 -0.5523 C 0 0 0 0 0 0 0.1938 0.9529 -0.7028 C 0 0 0 0 0 0 1.2942 1.8158 -0.5429 C 0 0 0 0 0 0 2.5548 1.3388 -0.6850 F 0 0 0 0 0 0 5.6074 6.2651 0.1050 O 0 0 0 0 0 0 3.5130 7.2682 10.7016 H 0 0 0 0 0 0 3.7055 5.6034 11.2480 H 0 0 0 0 0 0 4.8531 6.8370 11.7595 H 0 0 0 0 0 0 5.8650 5.4398 9.9669 H 0 0 0 0 0 0 5.6748 7.0903 9.4249 H 0 0 0 0 0 0 3.5511 6.4507 8.2348 H 0 0 0 0 0 0 3.7433 4.8047 8.7797 H 0 0 0 0 0 0 5.8894 4.6090 7.5065 H 0 0 0 0 0 0 5.7485 6.2815 6.9990 H 0 0 0 0 0 0 5.9273 5.3366 4.7488 H 0 0 0 0 0 0 3.4256 4.1373 3.8500 H 0 0 0 0 0 0 5.5494 5.7088 2.4753 H 0 0 0 0 0 0 -0.4002 4.7101 0.1586 H 0 0 0 0 0 0 -2.3361 3.1804 -0.1249 H 0 0 0 0 0 0 -1.9609 0.7805 -0.6752 H 0 0 0 0 0 0 0.3616 -0.0868 -0.9404 H 0 0 0 0 0 0 5.7763 6.5584 -0.7785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 25 42 1 0 0 0 M END > ZINC03857518 > 9.82462 > 0.000210793 > 1 > ZINC03857518-711 $$$$ ZINC03857987 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.7294 5.7014 1.5854 C 0 0 0 0 0 0 2.1880 4.3395 1.0919 C 0 0 0 0 0 0 3.5702 4.1178 0.9220 C 0 0 0 0 0 0 4.0400 2.8782 0.4576 C 0 0 0 0 0 0 3.1291 1.8534 0.1528 C 0 0 0 0 0 0 1.7414 2.0539 0.3205 C 0 0 0 0 0 0 1.2634 3.3017 0.8016 C 0 0 0 0 0 0 -0.2334 3.5237 1.0028 C 0 0 0 0 0 0 0.8670 1.0817 -0.0103 N 0 0 0 0 0 0 0.8650 -0.2971 0.1299 C 0 0 0 0 0 0 1.8126 -1.0247 0.5919 N 0 0 0 0 0 0 1.4262 -2.3553 0.5857 C 0 0 0 0 0 0 2.1464 -3.2368 1.0491 O 0 0 0 0 0 0 0.0939 -2.5920 0.0003 C 0 0 0 0 0 0 -0.5324 -3.7765 -0.1839 C 0 0 0 0 0 0 -0.0397 -5.1517 0.0078 C 0 0 0 0 0 0 -0.8711 -6.0836 0.6678 C 0 0 0 0 0 0 -0.4465 -7.4131 0.8617 C 0 0 0 0 0 0 0.8158 -7.8112 0.3904 C 0 0 0 0 0 0 1.6511 -6.8988 -0.2712 C 0 0 0 0 0 0 1.2232 -5.5719 -0.4709 C 0 0 0 0 0 0 2.8713 -7.3340 -0.7077 O 0 0 0 0 0 0 1.2748 -9.0788 0.5515 O 0 0 0 0 0 0 -0.6462 -1.0504 -0.4008 S 0 0 0 0 0 0 1.3382 5.6263 2.6003 H 0 0 0 0 0 0 2.5517 6.4174 1.5980 H 0 0 0 0 0 0 0.9519 6.1065 0.9374 H 0 0 0 0 0 0 4.2820 4.8991 1.1473 H 0 0 0 0 0 0 5.0996 2.7125 0.3296 H 0 0 0 0 0 0 3.5069 0.9098 -0.2142 H 0 0 0 0 0 0 -0.7331 2.6144 1.3370 H 0 0 0 0 0 0 -0.4391 4.2723 1.7664 H 0 0 0 0 0 0 -0.6934 3.8540 0.0714 H 0 0 0 0 0 0 -0.0085 1.4952 -0.2847 H 0 0 0 0 0 0 -1.5234 -3.7284 -0.6113 H 0 0 0 0 0 0 -1.8409 -5.7808 1.0352 H 0 0 0 0 0 0 -1.0820 -8.1229 1.3701 H 0 0 0 0 0 0 1.8580 -4.8715 -0.9924 H 0 0 0 0 0 0 3.4053 -6.6336 -1.0516 H 0 0 0 0 0 0 2.1381 -9.0808 0.1535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03857987 > -11.6959 > 9.73689e-05 > 1 > ZINC03857987-712 $$$$ ZINC03858008 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.2654 4.3709 -2.2396 C 0 0 0 0 0 0 -0.0871 3.6226 -0.9707 C 0 0 0 0 0 0 0.6287 3.8663 0.2188 C 0 0 0 0 0 0 0.2965 3.1699 1.3965 C 0 0 0 0 0 0 -0.7618 2.2414 1.3933 C 0 0 0 0 0 0 -1.4976 2.0074 0.2137 C 0 0 0 0 0 0 -1.1397 2.6855 -0.9744 C 0 0 0 0 0 0 -2.5749 1.1139 0.2388 N 0 0 0 0 0 0 -3.7859 1.5807 0.2033 C 0 0 0 0 0 0 -4.0224 2.9461 0.1521 N 0 0 0 0 0 0 -3.2294 3.5734 0.1241 H 0 0 0 0 0 0 -5.2999 3.4601 0.0839 C 0 0 0 0 0 0 -6.3511 2.6981 0.0881 N 0 0 0 0 0 0 -6.0884 1.3207 0.1602 C 0 0 0 0 0 0 -4.9219 0.7475 0.2151 N 0 0 0 0 0 0 -7.1752 0.4984 0.1725 N 0 0 0 0 0 0 -5.3902 4.9674 -0.0039 C 0 0 0 0 0 0 -3.8232 5.8134 -0.3939 S 0 0 0 0 0 0 -4.3714 7.4904 -0.6043 C 0 0 0 0 0 0 -3.5185 8.2851 -1.2286 N 0 0 0 0 0 0 -3.9026 9.5591 -1.3913 C 0 0 0 0 0 0 -5.1393 10.0238 -0.9230 C 0 0 0 0 0 0 -5.9502 9.0847 -0.2734 C 0 0 0 0 0 0 -5.5616 7.8115 -0.1148 N 0 0 0 0 0 0 -7.3100 9.4539 0.2764 C 0 0 0 0 0 0 -0.3642 5.2556 -2.3406 H 0 0 0 0 0 0 1.3079 4.6903 -2.2299 H 0 0 0 0 0 0 0.1157 3.7401 -3.1163 H 0 0 0 0 0 0 1.4380 4.5824 0.2323 H 0 0 0 0 0 0 0.8524 3.3495 2.3051 H 0 0 0 0 0 0 -1.0144 1.7141 2.3025 H 0 0 0 0 0 0 -1.6844 2.4950 -1.8890 H 0 0 0 0 0 0 -7.0879 -0.5024 0.2203 H 0 0 0 0 0 0 -8.1171 0.8475 0.1317 H 0 0 0 0 0 0 -6.1227 5.2276 -0.7690 H 0 0 0 0 0 0 -5.7745 5.3514 0.9416 H 0 0 0 0 0 0 -3.2158 10.2175 -1.9022 H 0 0 0 0 0 0 -5.4407 11.0519 -1.0605 H 0 0 0 0 0 0 -8.0785 9.2764 -0.4756 H 0 0 0 0 0 0 -7.5465 8.8548 1.1564 H 0 0 0 0 0 0 -7.3413 10.5047 0.5636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03858008 > -198.767 > 7.53038e-05 > 1 > ZINC03858008-713 $$$$ ZINC03858134 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.8387 -0.9531 -0.5252 C 0 0 0 0 0 0 5.2998 -0.0354 0.5771 C 0 0 0 0 0 0 4.8709 1.2969 0.0350 C 0 0 0 0 0 0 3.6021 1.6992 -0.3245 C 0 0 0 0 0 0 3.6020 3.3356 -0.9487 S 0 0 0 0 0 0 5.3309 3.3969 -0.6734 C 0 0 0 0 0 0 5.8442 2.2823 -0.1686 N 0 0 0 0 0 0 6.0804 4.5143 -0.9606 N 0 0 0 0 0 0 2.3143 0.9787 -0.3159 C 0 0 0 0 0 0 2.2701 -0.2499 -0.3827 O 0 0 0 0 0 0 1.2042 1.7136 -0.1773 N 0 0 0 0 0 0 -0.0461 1.1077 -0.1318 N 0 0 0 0 0 0 -1.2217 1.8019 0.1061 C 0 0 0 0 0 0 -1.2752 3.1304 0.3204 C 0 0 0 0 0 0 -2.4286 0.9554 0.1648 C 0 0 0 0 0 0 -2.6159 -0.0950 -0.7609 C 0 0 0 0 0 0 -3.7714 -0.8996 -0.7161 C 0 0 0 0 0 0 -4.7708 -0.6651 0.2596 C 0 0 0 0 0 0 -4.5858 0.3870 1.1767 C 0 0 0 0 0 0 -3.4310 1.1914 1.1302 C 0 0 0 0 0 0 -5.9296 -1.4002 0.3780 O 0 0 0 0 0 0 -6.1383 -2.4718 -0.5299 C 0 0 0 0 0 0 5.0744 -1.1440 -1.2794 H 0 0 0 0 0 0 6.6978 -0.5031 -1.0237 H 0 0 0 0 0 0 6.1520 -1.9132 -0.1158 H 0 0 0 0 0 0 6.0714 0.1042 1.3350 H 0 0 0 0 0 0 4.4728 -0.5282 1.0887 H 0 0 0 0 0 0 5.7018 5.2208 -1.5716 H 0 0 0 0 0 0 7.0838 4.4118 -0.9639 H 0 0 0 0 0 0 1.2181 2.7180 -0.0983 H 0 0 0 0 0 0 -0.0353 0.0925 -0.1641 H 0 0 0 0 0 0 -2.2173 3.6226 0.5147 H 0 0 0 0 0 0 -0.3985 3.7584 0.3054 H 0 0 0 0 0 0 -1.8759 -0.2832 -1.5250 H 0 0 0 0 0 0 -3.8682 -1.6883 -1.4459 H 0 0 0 0 0 0 -5.3404 0.5769 1.9258 H 0 0 0 0 0 0 -3.3143 1.9856 1.8525 H 0 0 0 0 0 0 -7.0894 -2.9541 -0.3045 H 0 0 0 0 0 0 -6.1848 -2.1176 -1.5606 H 0 0 0 0 0 0 -5.3566 -3.2275 -0.4413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03858134 > -32.8783 > 7.16514e-05 > 1 > ZINC03858134-714 $$$$ ZINC03858168 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.7694 3.0894 -0.7488 C 0 0 0 0 0 0 2.6081 3.6241 -0.0410 N 0 0 0 0 0 0 2.8723 4.8553 0.7005 C 0 0 0 0 0 0 1.3895 3.0239 -0.0646 C 0 0 0 0 0 0 1.0905 2.0186 -1.0140 C 0 0 0 0 0 0 -0.1737 1.3989 -1.0398 C 0 0 0 0 0 0 -1.1742 1.7658 -0.1187 C 0 0 0 0 0 0 -0.8820 2.7656 0.8340 C 0 0 0 0 0 0 0.3820 3.3850 0.8604 C 0 0 0 0 0 0 -2.4924 1.1112 -0.2036 C 0 0 0 0 0 0 -3.7096 1.6797 -0.0222 C 0 0 0 0 0 0 -4.9266 0.8709 -0.1167 C 0 0 0 0 0 0 -5.9533 1.2336 -0.6901 O 0 0 0 0 0 0 -4.8322 -0.3221 0.4893 N 0 0 0 0 0 0 -5.9102 -1.2055 0.4885 N 0 0 0 0 0 0 -3.8410 3.0606 0.1709 N 0 0 0 0 0 0 -4.6130 3.6577 1.0938 C 0 0 0 0 0 0 -5.2037 3.0575 1.9905 O 0 0 0 0 0 0 -4.5958 5.1567 1.0543 C 0 0 0 0 0 0 -4.5526 5.8559 -0.1757 C 0 0 0 0 0 0 -4.5480 7.2651 -0.1912 C 0 0 0 0 0 0 -4.5951 7.9827 1.0197 C 0 0 0 0 0 0 -4.6560 7.2933 2.2448 C 0 0 0 0 0 0 -4.6619 5.8866 2.2613 C 0 0 0 0 0 0 -4.7069 7.9843 3.4071 F 0 0 0 0 0 0 3.6982 3.3041 -1.8158 H 0 0 0 0 0 0 4.7047 3.5143 -0.3822 H 0 0 0 0 0 0 3.8396 2.0086 -0.6183 H 0 0 0 0 0 0 2.9688 4.6453 1.7665 H 0 0 0 0 0 0 3.7896 5.3442 0.3701 H 0 0 0 0 0 0 2.0628 5.5733 0.5624 H 0 0 0 0 0 0 1.8208 1.7136 -1.7474 H 0 0 0 0 0 0 -0.3721 0.6422 -1.7848 H 0 0 0 0 0 0 -1.6143 3.0534 1.5735 H 0 0 0 0 0 0 0.5654 4.1327 1.6167 H 0 0 0 0 0 0 -2.4396 0.0524 -0.4200 H 0 0 0 0 0 0 -3.9991 -0.5690 1.0028 H 0 0 0 0 0 0 -6.4527 -1.0607 1.3387 H 0 0 0 0 0 0 -6.5167 -0.9445 -0.2906 H 0 0 0 0 0 0 -3.2638 3.6541 -0.4011 H 0 0 0 0 0 0 -4.5397 5.3206 -1.1150 H 0 0 0 0 0 0 -4.5167 7.7972 -1.1312 H 0 0 0 0 0 0 -4.5941 9.0627 1.0143 H 0 0 0 0 0 0 -4.7170 5.3674 3.2078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC03858168 > -2.58609 > 0.000109497 > 1 > ZINC03858168-715 $$$$ ZINC03858211 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 6.3427 -0.1295 -0.9301 C 0 0 0 0 0 0 7.2267 -1.1960 -1.2448 O 0 0 0 0 0 0 6.8069 -2.4822 -0.9749 C 0 0 0 0 0 0 5.4521 -2.8235 -0.7373 C 0 0 0 0 0 0 5.0714 -4.1496 -0.4326 C 0 0 0 0 0 0 6.0665 -5.1459 -0.3848 C 0 0 0 0 0 0 7.4126 -4.8279 -0.6373 C 0 0 0 0 0 0 7.7854 -3.5028 -0.9403 C 0 0 0 0 0 0 9.1079 -3.2182 -1.1675 O 0 0 0 0 0 0 9.4181 -2.9994 -2.5339 C 0 0 0 0 0 0 8.8050 -6.2921 -0.5790 Br 0 0 0 0 0 0 3.6737 -4.5400 -0.1541 C 0 0 0 0 0 0 2.6835 -3.8860 0.4961 C 0 0 0 0 0 0 2.8221 -2.6164 1.1936 C 0 0 0 0 0 0 3.8589 -2.1883 1.6949 O 0 0 0 0 0 0 1.6448 -1.9698 1.2354 N 0 0 0 0 0 0 1.3396 -0.7089 1.8162 C 0 0 0 0 0 0 0.2099 -0.0220 1.3241 C 0 0 0 0 0 0 -0.1618 1.2233 1.8670 C 0 0 0 0 0 0 0.5883 1.8034 2.9112 C 0 0 0 0 0 0 1.7016 1.1020 3.4271 C 0 0 0 0 0 0 2.0755 -0.1431 2.8847 C 0 0 0 0 0 0 0.1682 3.1247 3.4852 C 0 0 0 0 0 0 -1.0013 3.4888 3.4945 O 0 0 0 0 0 0 1.1445 3.9130 3.9154 N 0 0 0 0 0 0 6.8740 0.8173 -1.0251 H 0 0 0 0 0 0 5.4954 -0.1010 -1.6160 H 0 0 0 0 0 0 5.9750 -0.1998 0.0952 H 0 0 0 0 0 0 4.6859 -2.0671 -0.7863 H 0 0 0 0 0 0 5.8062 -6.1671 -0.1496 H 0 0 0 0 0 0 9.1141 -3.8488 -3.1475 H 0 0 0 0 0 0 8.9390 -2.1000 -2.9213 H 0 0 0 0 0 0 10.4951 -2.8760 -2.6455 H 0 0 0 0 0 0 3.4006 -5.4967 -0.5757 H 0 0 0 0 0 0 1.7200 -4.3735 0.5230 H 0 0 0 0 0 0 0.8955 -2.4035 0.7227 H 0 0 0 0 0 0 -0.3823 -0.4381 0.5222 H 0 0 0 0 0 0 -1.0296 1.7406 1.4813 H 0 0 0 0 0 0 2.2697 1.5014 4.2541 H 0 0 0 0 0 0 2.9237 -0.6556 3.3147 H 0 0 0 0 0 0 2.1010 3.6134 3.8343 H 0 0 0 0 0 0 0.8939 4.8181 4.2776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03858211 > -2.03344 > 7.41273e-05 > 1 > ZINC03858211-716 $$$$ ZINC03858547 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.1059 3.2278 1.5739 C 0 0 0 0 0 0 -2.8349 2.4221 0.3449 C 0 0 0 0 0 0 -2.9861 2.7406 -0.9812 C 0 0 0 0 0 0 -2.5282 1.6321 -1.7684 C 0 0 0 0 0 0 -2.3993 1.3617 -3.1504 C 0 0 0 0 0 0 -1.9098 0.1196 -3.6056 C 0 0 0 0 0 0 -1.5393 -0.8798 -2.6846 C 0 0 0 0 0 0 -1.6558 -0.6375 -1.3029 C 0 0 0 0 0 0 -2.1422 0.6044 -0.8586 C 0 0 0 0 0 0 -2.3554 1.1230 0.4068 N 0 0 0 0 0 0 -2.1639 0.6415 1.2727 H 0 0 0 0 0 0 -3.4435 4.0280 -1.5280 C 0 0 0 0 0 0 -4.6726 4.6082 -1.4545 C 0 0 0 0 0 0 -5.8254 3.9383 -0.8484 C 0 0 0 0 0 0 -5.8700 2.7574 -0.3235 N 0 0 0 0 0 0 -6.9711 4.7137 -0.8817 N 0 0 0 0 0 0 -8.1462 4.2242 -0.3445 N 0 0 0 0 0 0 -8.1120 3.2823 0.0257 H 0 0 0 0 0 0 -9.2606 5.0288 -0.4135 C 0 0 0 0 0 0 -10.4928 4.7214 0.0430 C 0 0 0 0 0 0 -11.6866 5.6544 -0.0639 C 0 0 0 0 0 0 -10.8119 3.3969 0.7158 C 0 0 0 0 0 0 -8.7892 6.5418 -1.2108 S 0 0 0 0 0 0 -7.0745 5.9770 -1.4227 C 0 0 0 0 0 0 -6.0821 6.6016 -1.9753 N 0 0 0 0 0 0 -4.8279 5.9736 -2.0375 C 0 0 0 0 0 0 -3.8876 6.5652 -2.5681 O 0 0 0 0 0 0 -3.1706 4.2910 1.3405 H 0 0 0 0 0 0 -4.0493 2.9312 2.0333 H 0 0 0 0 0 0 -2.3132 3.1004 2.3114 H 0 0 0 0 0 0 -2.6856 2.1204 -3.8631 H 0 0 0 0 0 0 -1.8201 -0.0678 -4.6669 H 0 0 0 0 0 0 -1.1656 -1.8304 -3.0397 H 0 0 0 0 0 0 -1.3706 -1.4003 -0.5946 H 0 0 0 0 0 0 -2.6397 4.5771 -1.9980 H 0 0 0 0 0 0 -4.9431 2.3413 -0.3922 H 0 0 0 0 0 0 -12.4813 5.1797 -0.6397 H 0 0 0 0 0 0 -12.0756 5.8788 0.9294 H 0 0 0 0 0 0 -11.4500 6.6012 -0.5470 H 0 0 0 0 0 0 -9.9486 2.7366 0.7892 H 0 0 0 0 0 0 -11.1832 3.5708 1.7260 H 0 0 0 0 0 0 -11.5855 2.8704 0.1564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03858547 > 19.8747 > 0.000111299 > 1 > ZINC03858547-717 $$$$ ZINC03859062 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.7698 -1.9350 -2.0563 C 0 0 0 0 0 0 1.1351 -0.9760 -0.9199 C 0 0 0 0 0 0 0.1055 -0.0135 -0.7734 O 0 0 0 0 0 0 0.2206 0.9389 0.1729 C 0 0 0 0 0 0 1.1819 1.0214 0.9392 O 0 0 0 0 0 0 -0.9380 1.8793 0.1975 C 0 0 0 0 0 0 -2.0386 1.7362 -0.6817 C 0 0 0 0 0 0 -3.1159 2.6431 -0.6351 C 0 0 0 0 0 0 -3.1037 3.7178 0.2768 C 0 0 0 0 0 0 -2.0196 3.8526 1.1723 C 0 0 0 0 0 0 -0.9436 2.9450 1.1256 C 0 0 0 0 0 0 -4.2357 4.5746 0.3259 N 0 0 0 0 0 0 -4.2752 5.9330 0.3129 C 0 0 0 0 0 0 -2.9772 6.9682 0.1130 S 0 0 0 0 0 0 -5.5649 6.3266 0.4606 N 0 0 0 0 0 0 -6.0138 7.7207 0.4963 C 0 0 0 0 0 0 -7.5388 7.8181 0.3559 C 0 0 0 0 0 0 -8.0144 9.2348 0.4390 C 0 0 0 0 0 0 -8.3115 10.1133 -0.5796 C 0 0 0 0 0 0 -8.6833 11.2926 0.0477 N 0 0 0 0 0 0 -8.9593 12.1561 -0.3968 H 0 0 0 0 0 0 -8.5998 11.0884 1.3645 C 0 0 0 0 0 0 -8.2010 9.8611 1.6719 N 0 0 0 0 0 0 1.5462 -2.6878 -2.1922 H 0 0 0 0 0 0 -0.1660 -2.4533 -1.8463 H 0 0 0 0 0 0 0.6546 -1.3994 -2.9989 H 0 0 0 0 0 0 2.0805 -0.4768 -1.1376 H 0 0 0 0 0 0 1.2619 -1.5277 0.0128 H 0 0 0 0 0 0 -2.0691 0.9306 -1.4010 H 0 0 0 0 0 0 -3.9443 2.5134 -1.3159 H 0 0 0 0 0 0 -2.0033 4.6546 1.8966 H 0 0 0 0 0 0 -0.1168 3.0733 1.8105 H 0 0 0 0 0 0 -5.1192 4.0971 0.2755 H 0 0 0 0 0 0 -6.2706 5.6262 0.6165 H 0 0 0 0 0 0 -5.6975 8.1748 1.4370 H 0 0 0 0 0 0 -5.5466 8.2932 -0.3066 H 0 0 0 0 0 0 -7.8505 7.3789 -0.5921 H 0 0 0 0 0 0 -8.0189 7.2298 1.1386 H 0 0 0 0 0 0 -8.2807 10.0000 -1.6542 H 0 0 0 0 0 0 -8.8296 11.8418 2.1046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 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 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 M END > ZINC03859062 > 2.97134 > 6.34023e-05 > 1 > ZINC03859062-718 $$$$ ZINC03859062 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.7098 -0.9776 -1.5574 C 0 0 0 0 0 0 1.3602 -0.3047 -0.2273 C 0 0 0 0 0 0 0.2081 0.5027 -0.4014 O 0 0 0 0 0 0 -0.2805 1.1924 0.6469 C 0 0 0 0 0 0 0.2192 1.1661 1.7725 O 0 0 0 0 0 0 -1.4931 1.9933 0.3048 C 0 0 0 0 0 0 -2.0453 1.9997 -0.9988 C 0 0 0 0 0 0 -3.1897 2.7687 -1.2888 C 0 0 0 0 0 0 -3.7902 3.5572 -0.2866 C 0 0 0 0 0 0 -3.2591 3.5360 1.0222 C 0 0 0 0 0 0 -2.1153 2.7669 1.3105 C 0 0 0 0 0 0 -4.9725 4.2765 -0.6080 N 0 0 0 0 0 0 -5.2477 5.5881 -0.3869 C 0 0 0 0 0 0 -4.1981 6.7423 0.2297 S 0 0 0 0 0 0 -6.5271 5.8405 -0.7722 N 0 0 0 0 0 0 -7.1594 7.1648 -0.7619 C 0 0 0 0 0 0 -7.6175 7.5962 0.6507 C 0 0 0 0 0 0 -7.3013 9.0367 0.9176 C 0 0 0 0 0 0 -8.0909 10.1482 1.0927 C 0 0 0 0 0 0 -7.2448 11.2069 1.3193 N 0 0 0 0 0 0 -7.5362 12.1663 1.4879 H 0 0 0 0 0 0 -5.9718 10.7933 1.2904 C 0 0 0 0 0 0 2.5943 -1.6062 -1.4523 H 0 0 0 0 0 0 0.8916 -1.6084 -1.9053 H 0 0 0 0 0 0 1.9168 -0.2367 -2.3298 H 0 0 0 0 0 0 2.1949 0.3092 0.1148 H 0 0 0 0 0 0 1.1721 -1.0591 0.5382 H 0 0 0 0 0 0 -1.5976 1.4145 -1.7895 H 0 0 0 0 0 0 -3.5911 2.7541 -2.2918 H 0 0 0 0 0 0 -3.7201 4.1080 1.8140 H 0 0 0 0 0 0 -1.7149 2.7703 2.3152 H 0 0 0 0 0 0 -5.6350 3.7498 -1.1538 H 0 0 0 0 0 0 -7.0810 5.0758 -1.1298 H 0 0 0 0 0 0 -6.4632 7.8883 -1.1896 H 0 0 0 0 0 0 -8.0137 7.1598 -1.4398 H 0 0 0 0 0 0 -8.6897 7.4301 0.7631 H 0 0 0 0 0 0 -7.1403 6.9952 1.4268 H 0 0 0 0 0 0 -9.1708 10.2566 1.0760 H 0 0 0 0 0 0 -5.0876 11.3962 1.4338 H 0 0 0 0 0 0 -6.0068 9.4785 1.0480 N 0 3 0 0 0 0 -5.1854 8.8743 0.9587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 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 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 2 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03859062 > 42.4019 > 6.00508e-05 > 1 > ZINC03859062-719 $$$$ ZINC03859511 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -6.4419 5.3406 -0.3571 C 0 0 0 0 0 0 -4.9357 5.1507 -0.4729 C 0 0 0 0 0 0 -4.2348 6.1056 -0.7948 O 0 0 0 0 0 0 -4.4817 3.9109 -0.2199 N 0 0 0 0 0 0 -3.1479 3.4174 -0.2386 C 0 0 0 0 0 0 -2.9769 2.0187 -0.2885 C 0 0 0 0 0 0 -1.6871 1.4547 -0.2934 C 0 0 0 0 0 0 -0.5422 2.2746 -0.2409 C 0 0 0 0 0 0 -0.7109 3.6769 -0.1787 C 0 0 0 0 0 0 -2.0005 4.2428 -0.1740 C 0 0 0 0 0 0 0.6641 1.6691 -0.2488 N 0 0 0 0 0 0 1.9366 2.2403 -0.2129 C 0 0 0 0 0 0 3.1369 1.6030 -0.2201 C 0 0 0 0 0 0 4.3686 2.3945 -0.1792 C 0 0 0 0 0 0 4.4089 3.6237 -0.1327 O 0 0 0 0 0 0 5.5174 1.7168 -0.1970 N 0 0 0 0 0 0 5.7027 0.3797 -0.2371 C 0 0 0 0 0 0 7.2906 -0.1416 -0.2597 S 0 0 0 0 0 0 4.5534 -0.3845 -0.2539 N 0 0 0 0 0 0 3.2848 0.1348 -0.2703 C 0 0 0 0 0 0 2.2967 -0.6099 -0.3291 O 0 0 0 0 0 0 4.6641 -1.8701 -0.2825 C 0 0 0 0 0 0 4.6299 -2.4154 -1.7008 C 0 0 0 0 0 0 5.6264 -3.1118 -2.2668 C 0 0 0 0 0 0 -6.7856 5.0860 0.6454 H 0 0 0 0 0 0 -6.7083 6.3800 -0.5524 H 0 0 0 0 0 0 -6.9641 4.7156 -1.0813 H 0 0 0 0 0 0 -5.1948 3.2259 -0.0308 H 0 0 0 0 0 0 -3.8327 1.3614 -0.3305 H 0 0 0 0 0 0 -1.5856 0.3802 -0.3385 H 0 0 0 0 0 0 0.1297 4.3498 -0.1307 H 0 0 0 0 0 0 -2.0804 5.3175 -0.1130 H 0 0 0 0 0 0 0.6427 0.6530 -0.2931 H 0 0 0 0 0 0 1.9246 3.3191 -0.1770 H 0 0 0 0 0 0 6.3557 2.2765 -0.1782 H 0 0 0 0 0 0 5.5442 -2.2465 0.2392 H 0 0 0 0 0 0 3.8509 -2.3422 0.2724 H 0 0 0 0 0 0 3.7303 -2.2237 -2.2701 H 0 0 0 0 0 0 5.5450 -3.4805 -3.2789 H 0 0 0 0 0 0 6.5401 -3.3225 -1.7289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03859511 > 2.63868 > 0.000139601 > 1 > ZINC03859511-720 $$$$ ZINC03859953 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.4168 5.4120 3.5548 C 0 0 0 0 0 0 -1.0650 4.5424 2.4405 N 0 0 0 0 0 0 -1.2039 3.1582 2.3677 C 0 0 0 0 0 0 -0.7515 2.7668 1.1576 C 0 0 0 0 0 0 -0.3130 3.8555 0.4139 N 0 0 0 0 0 0 -0.5307 4.8760 1.2422 C 0 0 0 0 0 0 -0.2458 6.1902 0.9321 N 0 0 0 0 0 0 0.3591 6.8261 -0.2162 C 0 0 0 0 0 0 -0.1852 8.2517 -0.3431 C 0 0 0 0 0 0 -0.0518 8.8979 0.9135 O 0 0 0 0 0 0 -0.7829 1.3896 0.8376 N 0 0 0 0 0 0 -1.2440 0.4681 1.7423 C 0 0 0 0 0 0 -1.2233 -0.7328 1.4586 O 0 0 0 0 0 0 -1.7150 0.9116 2.9628 N 0 0 0 0 0 0 -1.7261 2.2203 3.3572 C 0 0 0 0 0 0 -2.1404 2.6209 4.4473 O 0 0 0 0 0 0 -2.1608 -0.0920 3.9592 C 0 0 0 0 0 0 -1.1934 -0.3595 5.1182 C 0 0 0 0 0 0 0.1958 -0.1272 4.9732 C 0 0 0 0 0 0 1.0811 -0.3791 6.0385 C 0 0 0 0 0 0 0.5903 -0.8753 7.2595 C 0 0 0 0 0 0 -0.7860 -1.1267 7.4089 C 0 0 0 0 0 0 -1.6763 -0.8773 6.3463 C 0 0 0 0 0 0 -3.3527 -1.2293 6.5782 Cl 0 0 0 0 0 0 -0.2876 0.9536 -0.4712 C 0 0 0 0 0 0 -0.8747 5.0995 4.4477 H 0 0 0 0 0 0 -1.1685 6.4520 3.3471 H 0 0 0 0 0 0 -2.4872 5.3415 3.7493 H 0 0 0 0 0 0 -0.4375 6.8931 1.6362 H 0 0 0 0 0 0 1.4413 6.8377 -0.0813 H 0 0 0 0 0 0 0.1509 6.2464 -1.1169 H 0 0 0 0 0 0 0.3620 8.8009 -1.1110 H 0 0 0 0 0 0 -1.2362 8.2383 -0.6375 H 0 0 0 0 0 0 -0.2931 9.8078 0.8123 H 0 0 0 0 0 0 -3.1125 0.2545 4.3654 H 0 0 0 0 0 0 -2.4080 -1.0555 3.5111 H 0 0 0 0 0 0 0.6039 0.2398 4.0440 H 0 0 0 0 0 0 2.1392 -0.1951 5.9169 H 0 0 0 0 0 0 1.2678 -1.0704 8.0780 H 0 0 0 0 0 0 -1.1643 -1.5173 8.3420 H 0 0 0 0 0 0 -1.0477 0.3730 -0.9957 H 0 0 0 0 0 0 0.5959 0.3254 -0.3521 H 0 0 0 0 0 0 -0.0142 1.7892 -1.1157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 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 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03859953 > -27.5839 > 5.6628e-05 > 1 > ZINC03859953-721 $$$$ ZINC03859953 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.7979 5.8885 3.2775 C 0 0 0 0 0 0 -1.3836 4.8132 2.3580 N 0 0 0 0 0 0 -1.4707 3.4510 2.5207 C 0 0 0 0 0 0 -0.9624 2.8614 1.4230 C 0 0 0 0 0 0 -0.8091 5.0338 1.1585 C 0 0 0 0 0 0 -0.5389 6.2275 0.6428 N 0 0 0 0 0 0 0.3326 6.5548 -0.4712 C 0 0 0 0 0 0 0.3517 8.0807 -0.6397 C 0 0 0 0 0 0 0.5096 8.6499 0.6498 O 0 0 0 0 0 0 -0.9170 1.4549 1.3061 N 0 0 0 0 0 0 -1.4146 0.6657 2.3090 C 0 0 0 0 0 0 -1.4006 -0.5544 2.1702 O 0 0 0 0 0 0 -1.9293 1.2648 3.4392 N 0 0 0 0 0 0 -1.9754 2.6132 3.6493 C 0 0 0 0 0 0 -2.3815 3.1536 4.6769 O 0 0 0 0 0 0 -2.3644 0.3788 4.5462 C 0 0 0 0 0 0 -1.2087 -0.3032 5.2804 C 0 0 0 0 0 0 -0.2536 0.5022 5.9418 C 0 0 0 0 0 0 0.8292 -0.0838 6.6241 C 0 0 0 0 0 0 0.9654 -1.4834 6.6554 C 0 0 0 0 0 0 0.0128 -2.2945 6.0115 C 0 0 0 0 0 0 -1.0748 -1.7157 5.3292 C 0 0 0 0 0 0 -2.2154 -2.7674 4.5687 Cl 0 0 0 0 0 0 -0.3534 0.8266 0.1039 C 0 0 0 0 0 0 -0.9681 6.1358 3.9411 H 0 0 0 0 0 0 -2.0910 6.7782 2.7181 H 0 0 0 0 0 0 -2.6545 5.5693 3.8715 H 0 0 0 0 0 0 -0.6449 7.0728 1.2067 H 0 0 0 0 0 0 1.3411 6.1965 -0.2562 H 0 0 0 0 0 0 -0.0032 6.0752 -1.3918 H 0 0 0 0 0 0 1.1656 8.3901 -1.2985 H 0 0 0 0 0 0 -0.5803 8.4391 -1.0814 H 0 0 0 0 0 0 0.6456 9.5847 0.5576 H 0 0 0 0 0 0 -2.9585 0.8976 5.3008 H 0 0 0 0 0 0 -3.0651 -0.3528 4.1443 H 0 0 0 0 0 0 -0.3531 1.5777 5.9522 H 0 0 0 0 0 0 1.5513 0.5375 7.1357 H 0 0 0 0 0 0 1.7923 -1.9375 7.1833 H 0 0 0 0 0 0 0.1117 -3.3701 6.0450 H 0 0 0 0 0 0 -1.1164 0.2434 -0.4162 H 0 0 0 0 0 0 0.4544 0.1415 0.3712 H 0 0 0 0 0 0 0.0539 1.5426 -0.6086 H 0 0 0 0 0 0 -0.5526 3.8528 0.5708 N 0 3 0 0 0 0 -0.1284 3.7465 -0.3402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 10 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 43 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03859953 > 0.742564 > 7.01626e-05 > 1 > ZINC03859953-722 $$$$ ZINC03860012 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.9782 7.6877 0.9252 C 0 0 0 0 0 0 -2.3088 6.7316 -0.0651 C 0 0 0 0 0 0 -0.9059 6.9170 -0.0091 O 0 0 0 0 0 0 -0.1101 6.1820 -0.8094 C 0 0 0 0 0 0 -0.5374 5.3907 -1.6539 O 0 0 0 0 0 0 1.3387 6.4838 -0.6211 C 0 0 0 0 0 0 1.7885 7.7522 -0.5418 C 0 0 0 0 0 0 3.5306 7.8514 -0.6421 S 0 0 0 0 0 0 3.6021 6.0594 -0.9134 C 0 0 0 0 0 0 4.6473 5.3716 -1.2506 N 0 0 0 0 0 0 4.5349 3.9831 -1.3852 C 0 0 0 0 0 0 5.4690 3.3475 -1.8746 O 0 0 0 0 0 0 3.2996 3.3210 -0.8833 C 0 0 0 0 0 0 3.2681 1.9591 -0.9142 C 0 0 0 0 0 0 2.1622 1.0270 -0.6377 C 0 0 0 0 0 0 2.3431 0.0038 0.3150 C 0 0 0 0 0 0 1.3058 -0.9098 0.5844 C 0 0 0 0 0 0 0.0832 -0.8129 -0.1049 C 0 0 0 0 0 0 -0.1001 0.1958 -1.0705 C 0 0 0 0 0 0 0.9393 1.1065 -1.3405 C 0 0 0 0 0 0 -0.9142 -1.7004 0.1673 O 0 0 0 0 0 0 2.1720 4.1390 -0.4253 C 0 0 0 0 0 0 1.1516 3.6903 0.2259 N 0 0 0 0 0 0 2.3481 5.5066 -0.6823 N 0 0 0 0 0 0 1.0081 9.0587 -0.5358 C 0 0 0 0 0 0 -2.6384 7.4964 1.9433 H 0 0 0 0 0 0 -2.7501 8.7257 0.6829 H 0 0 0 0 0 0 -4.0615 7.5689 0.9061 H 0 0 0 0 0 0 -2.6694 6.9235 -1.0768 H 0 0 0 0 0 0 -2.5548 5.6976 0.1818 H 0 0 0 0 0 0 4.1449 1.4379 -1.2728 H 0 0 0 0 0 0 3.2780 -0.0828 0.8498 H 0 0 0 0 0 0 1.4482 -1.6874 1.3209 H 0 0 0 0 0 0 -1.0306 0.2827 -1.6118 H 0 0 0 0 0 0 0.7893 1.8762 -2.0852 H 0 0 0 0 0 0 -1.7003 -1.5553 -0.3358 H 0 0 0 0 0 0 1.2175 2.6806 0.3137 H 0 0 0 0 0 0 0.4720 9.1775 0.4063 H 0 0 0 0 0 0 1.6751 9.9133 -0.6519 H 0 0 0 0 0 0 0.2859 9.0844 -1.3525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 24 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03860012 > 31.1849 > 6.59341e-05 > 1 > ZINC03860012-723 $$$$ ZINC03860088 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.6258 -3.4617 1.0883 C 0 0 0 0 0 0 3.8125 -2.5312 1.2694 C 0 0 0 0 0 0 3.5829 -1.1396 1.3869 C 0 0 0 0 0 0 4.6649 -0.2332 1.5379 C 0 0 0 0 0 0 5.9472 -0.7850 1.6220 C 0 0 0 0 0 0 6.2136 -2.1591 1.5149 C 0 0 0 0 0 0 5.1330 -3.0442 1.3254 C 0 0 0 0 0 0 5.4017 -4.5337 1.2032 C 0 0 0 0 0 0 7.1379 0.4042 1.9588 S 0 0 0 0 0 0 5.8732 1.6893 2.0312 C 0 0 0 0 0 0 6.0951 2.9240 2.3488 N 0 0 0 0 0 0 5.0425 3.8341 2.3417 C 0 0 0 0 0 0 5.2371 4.9805 2.7474 O 0 0 0 0 0 0 3.7288 3.3906 1.8149 C 0 0 0 0 0 0 2.7534 4.3399 1.7264 C 0 0 0 0 0 0 1.3373 4.2155 1.3481 C 0 0 0 0 0 0 0.4363 3.4867 2.1532 C 0 0 0 0 0 0 -0.9214 3.4013 1.7951 C 0 0 0 0 0 0 -1.3819 4.0585 0.6409 C 0 0 0 0 0 0 -0.5044 4.8086 -0.1655 C 0 0 0 0 0 0 0.8617 4.8882 0.2030 C 0 0 0 0 0 0 -1.0554 5.4208 -1.2726 O 0 0 0 0 0 0 -0.1941 6.1726 -2.1154 C 0 0 0 0 0 0 -2.6918 3.9846 0.2828 O 0 0 0 0 0 0 3.5289 1.9886 1.4268 C 0 0 0 0 0 0 2.4497 1.5515 0.8704 N 0 0 0 0 0 0 4.6262 1.1372 1.6741 N 0 0 0 0 0 0 2.7138 -4.0164 0.1540 H 0 0 0 0 0 0 2.5686 -4.1739 1.9117 H 0 0 0 0 0 0 1.6854 -2.9104 1.0589 H 0 0 0 0 0 0 2.5625 -0.7931 1.3614 H 0 0 0 0 0 0 7.2282 -2.5216 1.5918 H 0 0 0 0 0 0 5.0380 -4.9106 0.2471 H 0 0 0 0 0 0 6.4681 -4.7531 1.2639 H 0 0 0 0 0 0 4.9024 -5.0795 2.0041 H 0 0 0 0 0 0 2.9912 5.3492 2.0331 H 0 0 0 0 0 0 0.7838 2.9854 3.0460 H 0 0 0 0 0 0 -1.6108 2.8361 2.4053 H 0 0 0 0 0 0 1.5660 5.4572 -0.3845 H 0 0 0 0 0 0 -0.7700 6.5839 -2.9443 H 0 0 0 0 0 0 0.2563 7.0098 -1.5803 H 0 0 0 0 0 0 0.5936 5.5485 -2.5396 H 0 0 0 0 0 0 -2.8144 4.4865 -0.5118 H 0 0 0 0 0 0 1.7821 2.3101 0.7738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 27 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03860088 > 46.975 > 9.79954e-05 > 1 > ZINC03860088-724 $$$$ ZINC03863798 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.4604 0.3956 -0.7179 C 0 0 0 0 0 0 0.1482 1.8597 -0.3769 C 0 0 0 0 0 0 -0.9425 2.4348 -1.2983 C 0 0 0 0 0 0 -1.2291 3.9116 -0.9770 C 0 0 0 0 0 0 1.0895 4.2157 -0.1542 C 0 0 0 0 0 0 1.4080 2.7406 -0.4569 C 0 0 0 0 0 0 -0.2172 6.1781 -0.9646 C 0 0 0 0 0 0 -0.4722 6.6768 -2.3716 C 0 0 0 0 0 0 -1.3196 7.6805 -2.4925 N 0 0 0 0 0 0 -1.5148 8.0092 -3.7545 C 0 0 0 0 0 0 -0.9882 7.4566 -4.8243 N 0 0 0 0 0 0 -0.1671 6.4609 -4.5396 C 0 0 0 0 0 0 0.1389 5.9876 -3.3360 N 0 0 0 0 0 0 0.4501 5.7947 -5.5714 N 0 0 0 0 0 0 0.4683 5.9452 -6.9120 C 0 0 0 0 0 0 -0.6979 6.2605 -7.6466 C 0 0 0 0 0 0 -0.6444 6.3874 -9.0481 C 0 0 0 0 0 0 0.5718 6.1929 -9.7275 C 0 0 0 0 0 0 1.7345 5.8688 -9.0046 C 0 0 0 0 0 0 1.6827 5.7416 -7.6027 C 0 0 0 0 0 0 0.6374 6.3471 -11.4429 Cl 0 0 0 0 0 0 -2.3896 9.0210 -3.9696 N 0 0 0 0 0 0 1.2116 -0.0174 -0.0429 H 0 0 0 0 0 0 -0.4289 -0.2304 -0.6294 H 0 0 0 0 0 0 0.8381 0.2868 -1.7355 H 0 0 0 0 0 0 -0.2226 1.8824 0.6501 H 0 0 0 0 0 0 -0.6407 2.3342 -2.3428 H 0 0 0 0 0 0 -1.8608 1.8532 -1.1944 H 0 0 0 0 0 0 -1.6700 3.9965 0.0183 H 0 0 0 0 0 0 -1.9689 4.2961 -1.6821 H 0 0 0 0 0 0 0.7838 4.3264 0.8882 H 0 0 0 0 0 0 1.9964 4.8095 -0.2831 H 0 0 0 0 0 0 2.1597 2.3770 0.2467 H 0 0 0 0 0 0 1.8588 2.6547 -1.4476 H 0 0 0 0 0 0 -1.0455 6.4174 -0.2948 H 0 0 0 0 0 0 0.6635 6.7019 -0.5901 H 0 0 0 0 0 0 1.1688 5.1761 -5.2408 H 0 0 0 0 0 0 -1.6441 6.4106 -7.1475 H 0 0 0 0 0 0 -1.5370 6.6337 -9.6042 H 0 0 0 0 0 0 2.6663 5.7189 -9.5301 H 0 0 0 0 0 0 2.5904 5.4947 -7.0720 H 0 0 0 0 0 0 -2.6585 9.6007 -3.1915 H 0 0 0 0 0 0 -2.4308 9.4122 -4.8984 H 0 0 0 0 0 0 0.0160 4.7199 -1.0468 N 0 3 0 0 0 0 0.3409 4.6773 -2.0156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 44 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 44 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03863798 > -202.462 > 7.61203e-05 > 1 > ZINC03863798-725 $$$$ ZINC03864226 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.1156 2.3673 0.7472 C 0 0 0 0 0 0 2.2054 2.2830 1.6437 C 0 0 0 0 0 0 2.1339 1.3306 2.6708 C 0 0 0 0 0 0 1.0421 0.5007 2.8103 C 0 0 0 0 0 0 -0.0504 0.5661 1.9314 C 0 0 0 0 0 0 -0.0141 1.5169 0.8787 C 0 0 0 0 0 0 -1.1137 1.6638 -0.0955 C 0 0 0 0 0 0 -1.9009 0.7335 -0.6816 C 0 0 0 0 0 0 -1.7447 -0.7058 -0.5469 C 0 0 0 0 0 0 -0.6779 -1.2916 -0.3780 O 0 0 0 0 0 0 -2.9374 -1.3142 -0.6522 N 0 0 0 0 0 0 -3.2441 -2.6419 -0.6274 C 0 0 0 0 0 0 -4.5007 -3.1805 -0.4197 C 0 0 0 0 0 0 -4.5455 -4.6210 -0.5501 C 0 0 0 0 0 0 -3.2930 -5.1531 -0.7761 C 0 0 0 0 0 0 -2.0811 -3.9154 -0.9027 S 0 0 0 0 0 0 -2.8772 -6.5797 -0.9750 C 0 0 0 0 0 0 -3.8767 -7.4021 -1.7967 C 0 0 0 0 0 0 -5.0794 -7.8954 -0.9755 C 0 0 0 0 0 0 -5.6252 -6.8796 0.0441 C 0 0 0 0 0 0 -5.8108 -5.4600 -0.5160 C 0 0 0 0 0 0 -5.6739 -2.2933 -0.1322 C 0 0 0 0 0 0 -5.8945 -1.2502 -0.7397 O 0 0 0 0 0 0 -6.4106 -2.6358 0.9166 N 0 0 0 0 0 0 1.2256 -0.3153 3.8796 O 0 0 0 0 0 0 2.4873 0.0140 4.4008 C 0 0 0 0 0 0 3.0396 1.0609 3.6445 O 0 0 0 0 0 0 1.1530 3.0893 -0.0553 H 0 0 0 0 0 0 3.0669 2.9256 1.5430 H 0 0 0 0 0 0 -0.8901 -0.0975 2.0684 H 0 0 0 0 0 0 -1.3394 2.6907 -0.3422 H 0 0 0 0 0 0 -2.6865 1.0952 -1.3288 H 0 0 0 0 0 0 -3.7363 -0.7010 -0.7395 H 0 0 0 0 0 0 -1.9190 -6.5929 -1.4963 H 0 0 0 0 0 0 -2.6895 -7.0540 -0.0112 H 0 0 0 0 0 0 -4.2087 -6.8181 -2.6565 H 0 0 0 0 0 0 -3.3699 -8.2746 -2.2109 H 0 0 0 0 0 0 -5.8733 -8.1904 -1.6630 H 0 0 0 0 0 0 -4.8003 -8.8030 -0.4386 H 0 0 0 0 0 0 -6.5919 -7.2516 0.3857 H 0 0 0 0 0 0 -4.9964 -6.8461 0.9351 H 0 0 0 0 0 0 -6.2406 -5.5175 -1.5170 H 0 0 0 0 0 0 -6.5808 -4.9895 0.0879 H 0 0 0 0 0 0 -6.1519 -3.4451 1.4572 H 0 0 0 0 0 0 -7.1767 -2.0375 1.1786 H 0 0 0 0 0 0 2.3842 0.3268 5.4403 H 0 0 0 0 0 0 3.1406 -0.8577 4.3481 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03864226 > 14.9825 > 0.000114262 > 1 > ZINC03864226-726 $$$$ ZINC03866740 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -10.3610 -0.0054 1.4885 C 0 0 0 0 0 0 -11.0259 0.4072 2.7901 C 0 0 0 0 0 0 -12.4333 0.4579 2.8628 C 0 0 0 0 0 0 -13.0692 0.8395 4.0583 C 0 0 0 0 0 0 -12.3019 1.1766 5.1883 C 0 0 0 0 0 0 -10.8936 1.1305 5.1316 C 0 0 0 0 0 0 -10.2536 0.7302 3.9330 C 0 0 0 0 0 0 -8.8383 0.7248 3.8562 N 0 0 0 0 0 0 -8.0022 -0.3123 4.1163 C 0 0 0 0 0 0 -8.4195 -1.8502 4.5870 S 0 0 0 0 0 0 -6.7027 0.0283 3.9482 N 0 0 0 0 0 0 -6.2388 1.2529 3.5630 N 0 0 0 0 0 0 -4.9726 1.4330 3.3839 C 0 0 0 0 0 0 -3.9169 0.3950 3.4132 C 0 0 0 0 0 0 -4.0948 -0.8353 2.7387 C 0 0 0 0 0 0 -3.0999 -1.8311 2.7494 C 0 0 0 0 0 0 -1.8910 -1.5820 3.4411 C 0 0 0 0 0 0 -1.6893 -0.3534 4.0965 C 0 0 0 0 0 0 -2.6907 0.6374 4.0813 C 0 0 0 0 0 0 -2.4564 1.8207 4.7254 O 0 0 0 0 0 0 -3.3796 -2.9946 2.0688 O 0 0 0 0 0 0 -2.4203 -4.0414 2.1024 C 0 0 0 0 0 0 -10.0849 1.4986 6.3631 C 0 0 0 0 0 0 -9.8344 -0.9509 1.6217 H 0 0 0 0 0 0 -11.0905 -0.1347 0.6892 H 0 0 0 0 0 0 -9.6409 0.7484 1.1704 H 0 0 0 0 0 0 -13.0333 0.2019 2.0019 H 0 0 0 0 0 0 -14.1478 0.8731 4.1089 H 0 0 0 0 0 0 -12.8016 1.4684 6.1003 H 0 0 0 0 0 0 -8.3878 1.5879 3.5912 H 0 0 0 0 0 0 -6.0046 -0.6807 4.1288 H 0 0 0 0 0 0 -4.6347 2.4541 3.2034 H 0 0 0 0 0 0 -5.0051 -1.0257 2.1878 H 0 0 0 0 0 0 -1.0987 -2.3141 3.4762 H 0 0 0 0 0 0 -0.7545 -0.1827 4.6096 H 0 0 0 0 0 0 -1.6223 1.8638 5.1677 H 0 0 0 0 0 0 -1.4807 -3.7361 1.6402 H 0 0 0 0 0 0 -2.8006 -4.8953 1.5417 H 0 0 0 0 0 0 -2.2304 -4.3761 3.1231 H 0 0 0 0 0 0 -9.3721 2.2897 6.1307 H 0 0 0 0 0 0 -10.7247 1.8469 7.1737 H 0 0 0 0 0 0 -9.5310 0.6295 6.7195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03866740 > 11.7619 > 4.96621e-05 > 1 > ZINC03866740-727 $$$$ ZINC03866741 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.0611 -4.7508 1.6266 C 0 0 0 0 0 0 1.4843 -5.2213 1.3826 C 0 0 0 0 0 0 1.8424 -6.5442 1.7148 C 0 0 0 0 0 0 3.1553 -7.0002 1.4967 C 0 0 0 0 0 0 4.1200 -6.1352 0.9486 C 0 0 0 0 0 0 3.7775 -4.8095 0.6114 C 0 0 0 0 0 0 2.4512 -4.3553 0.8155 C 0 0 0 0 0 0 2.1099 -3.0114 0.5212 N 0 0 0 0 0 0 1.6343 -2.5198 -0.6513 C 0 0 0 0 0 0 1.3312 -3.3636 -2.0495 S 0 0 0 0 0 0 1.4032 -1.1872 -0.5887 N 0 0 0 0 0 0 1.5947 -0.3910 0.5035 N 0 0 0 0 0 0 1.2646 0.8551 0.4534 C 0 0 0 0 0 0 0.5643 1.5321 -0.6554 C 0 0 0 0 0 0 -0.5885 0.9761 -1.2566 C 0 0 0 0 0 0 -1.2392 1.6551 -2.3029 C 0 0 0 0 0 0 -0.7460 2.8952 -2.7438 C 0 0 0 0 0 0 0.3920 3.4755 -2.1517 C 0 0 0 0 0 0 1.0413 2.7857 -1.0979 C 0 0 0 0 0 0 0.7924 4.6966 -2.6542 O 0 0 0 0 0 0 1.9512 5.3012 -2.0983 C 0 0 0 0 0 0 -1.3671 3.5614 -3.7533 O 0 0 0 0 0 0 4.8356 -3.8935 0.0218 C 0 0 0 0 0 0 -0.4235 -4.5200 0.6774 H 0 0 0 0 0 0 -0.5320 -5.5131 2.1316 H 0 0 0 0 0 0 0.0550 -3.8530 2.2444 H 0 0 0 0 0 0 1.1109 -7.2180 2.1361 H 0 0 0 0 0 0 3.4227 -8.0159 1.7495 H 0 0 0 0 0 0 5.1245 -6.4973 0.7861 H 0 0 0 0 0 0 2.2237 -2.3357 1.2615 H 0 0 0 0 0 0 1.0525 -0.7335 -1.4222 H 0 0 0 0 0 0 1.5353 1.4774 1.3073 H 0 0 0 0 0 0 -0.9907 0.0331 -0.9127 H 0 0 0 0 0 0 -2.1189 1.2299 -2.7645 H 0 0 0 0 0 0 1.9157 3.2012 -0.6206 H 0 0 0 0 0 0 2.1424 6.2470 -2.6054 H 0 0 0 0 0 0 1.8183 5.5178 -1.0375 H 0 0 0 0 0 0 2.8327 4.6724 -2.2320 H 0 0 0 0 0 0 -0.9004 4.3694 -3.9209 H 0 0 0 0 0 0 4.9153 -2.9755 0.6038 H 0 0 0 0 0 0 5.8154 -4.3706 0.0069 H 0 0 0 0 0 0 4.5726 -3.6306 -1.0033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03866741 > 3.06548 > 5.91048e-05 > 1 > ZINC03866741-728 $$$$ ZINC03866775 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -4.7655 4.0380 5.7573 C 0 0 0 0 0 0 -3.6319 4.2173 6.7758 C 0 0 0 0 0 0 -2.9395 2.9560 7.0628 N 0 0 0 0 0 0 -2.2882 2.2642 6.0919 C 0 0 0 0 0 0 -2.3239 0.8519 6.0586 C 0 0 0 0 0 0 -1.6560 0.1327 5.0493 C 0 0 0 0 0 0 -0.9382 0.8160 4.0400 C 0 0 0 0 0 0 -0.8971 2.2247 4.0718 C 0 0 0 0 0 0 -1.5677 2.9400 5.0817 C 0 0 0 0 0 0 -0.2246 0.1723 2.9923 N 0 0 0 0 0 0 -0.2544 -1.1088 2.5814 C 0 0 0 0 0 0 -0.9529 -1.9871 3.0798 O 0 0 0 0 0 0 0.6457 -1.4888 1.4041 C 0 0 0 0 0 0 1.5350 -0.0978 0.6294 S 0 0 0 0 0 0 2.5143 -0.8612 -0.7077 C 0 0 0 0 0 0 3.3121 -0.1850 -1.4800 N 0 0 0 0 0 0 1.7022 -2.7679 -0.2336 H 0 0 0 0 0 0 4.0420 -0.8266 -2.4939 C 0 0 0 0 0 0 4.8020 -0.2073 -3.2346 O 0 0 0 0 0 0 3.8627 -2.2741 -2.6373 C 0 0 0 0 0 0 3.0210 -2.9102 -1.8047 C 0 0 0 0 0 0 2.3240 -2.2349 -0.8207 N 0 0 0 0 0 0 -2.9958 2.4731 8.4487 C 0 0 0 0 0 0 -2.3561 3.4641 9.4349 C 0 0 0 0 0 0 -4.4226 2.0753 8.8556 C 0 0 0 0 0 0 -5.2865 4.9805 5.5896 H 0 0 0 0 0 0 -4.3920 3.6924 4.7933 H 0 0 0 0 0 0 -5.4980 3.3123 6.1115 H 0 0 0 0 0 0 -4.0624 4.6355 7.6847 H 0 0 0 0 0 0 -2.9202 4.9641 6.4246 H 0 0 0 0 0 0 -2.8814 0.2994 6.7992 H 0 0 0 0 0 0 -1.7127 -0.9442 5.0784 H 0 0 0 0 0 0 -0.3523 2.7761 3.3197 H 0 0 0 0 0 0 -1.5083 4.0170 5.0757 H 0 0 0 0 0 0 0.3746 0.7690 2.4405 H 0 0 0 0 0 0 0.0209 -1.9752 0.6547 H 0 0 0 0 0 0 1.3688 -2.2208 1.7645 H 0 0 0 0 0 0 4.4025 -2.8116 -3.4033 H 0 0 0 0 0 0 2.8374 -3.9741 -1.8507 H 0 0 0 0 0 0 -2.3845 1.5731 8.5219 H 0 0 0 0 0 0 -2.2890 3.0261 10.4310 H 0 0 0 0 0 0 -1.3430 3.7215 9.1247 H 0 0 0 0 0 0 -2.9224 4.3898 9.5291 H 0 0 0 0 0 0 -4.8355 1.3408 8.1637 H 0 0 0 0 0 0 -4.4340 1.6306 9.8507 H 0 0 0 0 0 0 -5.0972 2.9310 8.8713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 38 1 0 0 0 20 21 2 0 0 0 21 39 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03866775 > -17.2698 > 0.000161155 > 1 > ZINC03866775-729 $$$$ ZINC03867034 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.2307 7.4498 0.3541 C 0 0 0 0 0 0 1.3144 8.5055 0.5294 C 0 0 0 0 0 0 1.7114 9.8335 0.2908 C 0 0 0 0 0 0 3.0291 10.1081 -0.1223 C 0 0 0 0 0 0 3.9458 9.0525 -0.2976 C 0 0 0 0 0 0 3.5582 7.7127 -0.0648 C 0 0 0 0 0 0 4.5550 6.6205 -0.2631 C 0 0 0 0 0 0 5.7354 6.8195 -0.5519 O 0 0 0 0 0 0 4.0252 5.3976 -0.1098 O 0 0 0 0 0 0 4.8618 4.2569 -0.2500 C 0 0 0 0 0 0 4.0705 2.9687 -0.1271 C 0 0 0 0 0 0 4.6508 1.8714 0.2666 N 0 0 0 0 0 0 2.3458 3.9823 -0.7407 H 0 0 0 0 0 0 3.8848 0.6948 0.3683 C 0 0 0 0 0 0 4.3777 -0.3745 0.7230 O 0 0 0 0 0 0 2.4132 0.7693 0.0257 C 0 0 0 0 0 0 1.4060 -0.2507 0.0481 C 0 0 0 0 0 0 0.1799 0.2324 -0.3522 C 0 0 0 0 0 0 0.2295 1.9312 -0.7615 S 0 0 0 0 0 0 1.9218 1.9764 -0.3803 C 0 0 0 0 0 0 2.7311 3.0892 -0.4671 N 0 0 0 0 0 0 -1.0752 -0.5709 -0.4478 C 0 0 0 0 0 0 -0.7832 -2.0816 -0.4402 C 0 0 0 0 0 0 0.2681 -2.4476 0.6259 C 0 0 0 0 0 0 1.6020 -1.6969 0.4247 C 0 0 0 0 0 0 0.8141 10.8445 0.4640 O 0 0 0 0 0 0 1.8991 6.4416 0.5533 H 0 0 0 0 0 0 0.3040 8.2970 0.8507 H 0 0 0 0 0 0 3.3503 11.1224 -0.3079 H 0 0 0 0 0 0 4.9550 9.2766 -0.6148 H 0 0 0 0 0 0 5.6397 4.2773 0.5150 H 0 0 0 0 0 0 5.3591 4.2742 -1.2210 H 0 0 0 0 0 0 -1.7171 -0.3209 0.3977 H 0 0 0 0 0 0 -1.6303 -0.3015 -1.3470 H 0 0 0 0 0 0 -1.7052 -2.6433 -0.2869 H 0 0 0 0 0 0 -0.4015 -2.3763 -1.4188 H 0 0 0 0 0 0 -0.1357 -2.1875 1.6053 H 0 0 0 0 0 0 0.4433 -3.5237 0.6449 H 0 0 0 0 0 0 2.1993 -1.7826 1.3330 H 0 0 0 0 0 0 2.1744 -2.1934 -0.3596 H 0 0 0 0 0 0 1.1707 11.7023 0.2933 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03867034 > -11.2216 > 0.000168184 > 1 > ZINC03867034-730 $$$$ ZINC03867036 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.1328 1.2165 0.0250 C 0 0 0 0 0 0 1.7888 0.4762 -0.0185 C 0 0 1 0 0 0 1.0016 1.2157 -0.1727 H 0 0 0 0 0 0 1.7393 -0.5277 -1.1878 C 0 0 0 0 0 0 0.5503 -1.4870 -1.0543 C 0 0 0 0 0 0 0.6473 -2.2998 0.2467 C 0 0 0 0 0 0 0.9752 -1.4312 1.4509 C 0 0 0 0 0 0 1.4798 -0.1865 1.3167 C 0 0 0 0 0 0 0.6924 -2.0352 2.6652 N 0 0 0 0 0 0 0.9113 -1.4211 3.8936 N 0 0 0 0 0 0 0.6100 -2.0443 5.0385 C 0 0 0 0 0 0 0.1289 -3.1769 5.0514 O 0 0 0 0 0 0 0.8811 -1.3072 6.3493 C 0 0 0 0 0 0 1.6079 0.3588 6.1592 S 0 0 0 0 0 0 1.7364 0.7938 7.8545 C 0 0 0 0 0 0 2.2436 1.9855 8.1998 N 0 0 0 0 0 0 2.5661 2.6699 7.5377 H 0 0 0 0 0 0 2.2236 2.0541 9.5806 C 0 0 0 0 0 0 2.6125 3.0237 10.5217 C 0 0 0 0 0 0 2.4419 2.7464 11.8932 C 0 0 0 0 0 0 1.8897 1.5145 12.3052 C 0 0 0 0 0 0 1.5030 0.5488 11.3505 C 0 0 0 0 0 0 1.6637 0.8030 9.9729 C 0 0 0 0 0 0 1.3624 0.0208 8.8712 N 0 0 0 0 0 0 3.9581 0.5291 0.2145 H 0 0 0 0 0 0 3.3323 1.7226 -0.9200 H 0 0 0 0 0 0 3.1431 1.9734 0.8099 H 0 0 0 0 0 0 1.6863 0.0071 -2.1369 H 0 0 0 0 0 0 2.6607 -1.1116 -1.2161 H 0 0 0 0 0 0 0.5075 -2.1598 -1.9114 H 0 0 0 0 0 0 -0.3793 -0.9161 -1.0617 H 0 0 0 0 0 0 1.4412 -3.0414 0.1467 H 0 0 0 0 0 0 -0.2794 -2.8506 0.4140 H 0 0 0 0 0 0 1.6838 0.4181 2.1870 H 0 0 0 0 0 0 0.3046 -2.9721 2.7185 H 0 0 0 0 0 0 1.3096 -0.4935 3.8794 H 0 0 0 0 0 0 -0.0594 -1.2273 6.8952 H 0 0 0 0 0 0 1.5489 -1.9221 6.9534 H 0 0 0 0 0 0 3.0347 3.9656 10.2061 H 0 0 0 0 0 0 2.7345 3.4786 12.6345 H 0 0 0 0 0 0 1.7617 1.3084 13.3593 H 0 0 0 0 0 0 1.0806 -0.3939 11.6624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 M END > ZINC03867036 > 2_S_8_4_1_3 > -34.7004 > 0.000157279 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC03867036-731 $$$$ ZINC03867036 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.7193 -1.0315 -0.5874 C 0 0 0 0 0 0 0.2685 -1.6171 0.4313 C 0 0 1 0 0 0 -0.2549 -2.3847 1.0033 H 0 0 0 0 0 0 1.4694 -2.2807 -0.2717 C 0 0 0 0 0 0 2.6035 -2.5797 0.7158 C 0 0 0 0 0 0 3.1114 -1.2857 1.3716 C 0 0 0 0 0 0 1.9775 -0.4014 1.8666 C 0 0 0 0 0 0 0.7065 -0.5677 1.4433 C 0 0 0 0 0 0 2.3791 0.5489 2.7914 N 0 0 0 0 0 0 1.4949 1.4352 3.4001 N 0 0 0 0 0 0 1.7282 1.9027 4.6304 C 0 0 0 0 0 0 2.7188 1.5767 5.2911 O 0 0 0 0 0 0 0.6930 2.8387 5.2506 C 0 0 0 0 0 0 -0.3815 2.0115 6.4681 S 0 0 0 0 0 0 0.6163 1.4726 7.8203 C 0 0 0 0 0 0 1.9474 1.2110 7.8089 N 0 0 0 0 0 0 2.5127 1.2884 6.9554 H 0 0 0 0 0 0 2.3562 0.7999 9.0729 C 0 0 0 0 0 0 3.6023 0.4229 9.5639 C 0 0 0 0 0 0 3.6588 0.0543 10.9257 C 0 0 0 0 0 0 2.5066 0.0687 11.7407 C 0 0 0 0 0 0 1.2466 0.4517 11.2303 C 0 0 0 0 0 0 1.2030 0.8132 9.8864 C 0 0 0 0 0 0 -0.2620 -0.2314 -1.1709 H 0 0 0 0 0 0 -1.0600 -1.7964 -1.2863 H 0 0 0 0 0 0 -1.6030 -0.6231 -0.0962 H 0 0 0 0 0 0 1.1508 -3.1988 -0.7676 H 0 0 0 0 0 0 1.8498 -1.6263 -1.0578 H 0 0 0 0 0 0 3.4240 -3.0866 0.2064 H 0 0 0 0 0 0 2.2447 -3.2668 1.4833 H 0 0 0 0 0 0 3.6808 -0.7157 0.6357 H 0 0 0 0 0 0 3.7979 -1.5249 2.1849 H 0 0 0 0 0 0 -0.0882 0.0525 1.8280 H 0 0 0 0 0 0 3.3394 0.5701 3.1172 H 0 0 0 0 0 0 0.6913 1.6953 2.8445 H 0 0 0 0 0 0 1.2093 3.6684 5.7347 H 0 0 0 0 0 0 0.0690 3.2741 4.4692 H 0 0 0 0 0 0 4.4931 0.4062 8.9493 H 0 0 0 0 0 0 4.6061 -0.2477 11.3573 H 0 0 0 0 0 0 2.5950 -0.2227 12.7810 H 0 0 0 0 0 0 0.3743 0.4543 11.8705 H 0 0 0 0 0 0 0.1503 1.2303 9.0732 N 0 3 0 0 0 0 -0.8202 1.3435 9.3357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 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 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03867036 > 2_S_8_4_1_3 > -9.74513 > 0.000170808 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC03867036-732 $$$$ ZINC03867037 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.1403 1.2031 2.7800 C 0 0 0 0 0 0 0.7406 1.2281 1.2981 C 0 0 2 0 0 0 -0.2326 1.7149 1.2198 H 0 0 0 0 0 0 0.6103 -0.1988 0.7284 C 0 0 0 0 0 0 0.5280 -0.1867 -0.8029 C 0 0 0 0 0 0 1.7924 0.4391 -1.4131 C 0 0 0 0 0 0 2.1840 1.7400 -0.7301 C 0 0 0 0 0 0 1.6994 2.0836 0.4819 C 0 0 0 0 0 0 3.0557 2.5179 -1.4746 N 0 0 0 0 0 0 3.5412 3.7477 -1.0435 N 0 0 0 0 0 0 4.3730 4.4657 -1.8066 C 0 0 0 0 0 0 4.7383 4.0713 -2.9136 O 0 0 0 0 0 0 4.8668 5.8063 -1.2646 C 0 0 0 0 0 0 4.2426 6.2416 0.3971 S 0 0 0 0 0 0 5.0439 7.7908 0.5908 C 0 0 0 0 0 0 4.8659 8.4967 1.7162 N 0 0 0 0 0 0 4.2887 8.1939 2.4817 H 0 0 0 0 0 0 5.6068 9.6574 1.5926 C 0 0 0 0 0 0 5.8265 10.7752 2.4169 C 0 0 0 0 0 0 6.6693 11.8058 1.9541 C 0 0 0 0 0 0 7.2777 11.7090 0.6842 C 0 0 0 0 0 0 7.0495 10.5815 -0.1345 C 0 0 0 0 0 0 6.2104 9.5376 0.3065 C 0 0 0 0 0 0 5.8442 8.3541 -0.3111 N 0 0 0 0 0 0 2.1267 0.7585 2.9172 H 0 0 0 0 0 0 1.1671 2.2088 3.2003 H 0 0 0 0 0 0 0.4293 0.6218 3.3679 H 0 0 0 0 0 0 1.4700 -0.7996 1.0295 H 0 0 0 0 0 0 -0.2686 -0.6895 1.1484 H 0 0 0 0 0 0 0.3929 -1.1996 -1.1836 H 0 0 0 0 0 0 -0.3496 0.3813 -1.1148 H 0 0 0 0 0 0 2.6250 -0.2571 -1.3028 H 0 0 0 0 0 0 1.6528 0.5966 -2.4836 H 0 0 0 0 0 0 1.9761 3.0227 0.9358 H 0 0 0 0 0 0 3.3884 2.2230 -2.3876 H 0 0 0 0 0 0 3.2424 4.0664 -0.1332 H 0 0 0 0 0 0 5.9567 5.7836 -1.2427 H 0 0 0 0 0 0 4.5784 6.5855 -1.9707 H 0 0 0 0 0 0 5.3608 10.8487 3.3880 H 0 0 0 0 0 0 6.8520 12.6751 2.5724 H 0 0 0 0 0 0 7.9234 12.5037 0.3354 H 0 0 0 0 0 0 7.5132 10.5047 -1.1057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 M END > ZINC03867037 > 2_R_8_4_1_3 > -34.7004 > 0.000110935 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC03867037-733 $$$$ ZINC03867037 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.2639 0.7278 2.2853 C 0 0 0 0 0 0 1.2871 0.7299 0.7504 C 0 0 2 0 0 0 0.3159 0.3775 0.3996 H 0 0 0 0 0 0 2.3674 -0.2256 0.2056 C 0 0 0 0 0 0 2.6159 0.0022 -1.2901 C 0 0 0 0 0 0 3.0962 1.4384 -1.5520 C 0 0 0 0 0 0 2.2514 2.4740 -0.8265 C 0 0 0 0 0 0 1.4419 2.1412 0.2012 C 0 0 0 0 0 0 2.3992 3.7579 -1.3259 N 0 0 0 0 0 0 1.7510 4.8623 -0.7798 N 0 0 0 0 0 0 2.3186 6.0723 -0.8007 C 0 0 0 0 0 0 3.4317 6.2788 -1.2931 O 0 0 0 0 0 0 1.5704 7.2272 -0.1384 C 0 0 0 0 0 0 2.2199 7.6470 1.5118 S 0 0 0 0 0 0 3.8814 8.2143 1.3318 C 0 0 0 0 0 0 4.7402 7.9411 0.3177 N 0 0 0 0 0 0 4.4856 7.3265 -0.4643 H 0 0 0 0 0 0 5.9588 8.5688 0.5520 C 0 0 0 0 0 0 7.1413 8.5938 -0.1808 C 0 0 0 0 0 0 8.2051 9.3458 0.3636 C 0 0 0 0 0 0 8.0695 10.0331 1.5888 C 0 0 0 0 0 0 6.8644 9.9987 2.3246 C 0 0 0 0 0 0 5.8224 9.2544 1.7781 C 0 0 0 0 0 0 2.2006 1.1034 2.6985 H 0 0 0 0 0 0 0.4550 1.3486 2.6717 H 0 0 0 0 0 0 1.1126 -0.2808 2.6722 H 0 0 0 0 0 0 3.3040 -0.0776 0.7455 H 0 0 0 0 0 0 2.0731 -1.2610 0.3836 H 0 0 0 0 0 0 3.3506 -0.7116 -1.6647 H 0 0 0 0 0 0 1.6943 -0.1850 -1.8434 H 0 0 0 0 0 0 4.1239 1.5386 -1.2001 H 0 0 0 0 0 0 3.1085 1.6358 -2.6250 H 0 0 0 0 0 0 0.8404 2.8895 0.6936 H 0 0 0 0 0 0 3.0784 3.9453 -2.0555 H 0 0 0 0 0 0 0.8400 4.6775 -0.3826 H 0 0 0 0 0 0 1.6325 8.1059 -0.7814 H 0 0 0 0 0 0 0.5115 6.9820 -0.0481 H 0 0 0 0 0 0 7.2587 8.0701 -1.1207 H 0 0 0 0 0 0 9.1482 9.3975 -0.1683 H 0 0 0 0 0 0 8.9122 10.5979 1.9708 H 0 0 0 0 0 0 6.7805 10.5305 3.2631 H 0 0 0 0 0 0 4.5264 9.0059 2.2279 N 0 3 0 0 0 0 4.0986 9.3403 3.0815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 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 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03867037 > 2_R_8_4_1_3 > -9.73849 > 0.000146575 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC03867037-734 $$$$ ZINC03867059 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.5780 0.1420 2.5247 C 0 0 0 0 0 0 -1.7609 0.3631 3.7895 C 0 0 0 0 0 0 -2.2111 0.1188 5.0200 C 0 0 0 0 0 0 -1.0446 0.4888 6.2630 S 0 0 0 0 0 0 0.1612 0.9924 4.9762 C 0 0 0 0 0 0 1.3890 1.3783 5.1350 N 0 0 0 0 0 0 1.9455 1.4528 6.4725 C 0 0 0 0 0 0 1.5819 2.8003 7.1349 C 0 0 0 0 0 0 2.2448 2.9429 8.5147 C 0 0 0 0 0 0 3.7703 2.7812 8.4194 C 0 0 0 0 0 0 4.1454 1.4501 7.7489 C 0 0 0 0 0 0 3.4753 1.3124 6.3720 C 0 0 0 0 0 0 -0.4721 0.8821 3.7197 N 0 0 0 0 0 0 0.1139 1.0357 2.5167 N 0 0 0 0 0 0 0.7775 2.1067 2.2322 C 0 0 0 0 0 0 1.4581 2.3160 0.9387 C 0 0 0 0 0 0 2.1307 3.5472 0.7460 C 0 0 0 0 0 0 2.8012 3.8297 -0.4625 C 0 0 0 0 0 0 2.8033 2.8745 -1.4923 C 0 0 0 0 0 0 2.1443 1.6509 -1.3133 C 0 0 0 0 0 0 1.4739 1.3577 -0.1142 C 0 0 0 0 0 0 0.8634 0.1334 -0.0332 O 0 0 0 0 0 0 2.1452 0.7204 -2.3070 O 0 0 0 0 0 0 3.4310 3.0917 -2.6773 O 0 0 0 0 0 0 -2.3981 -0.8592 2.1331 H 0 0 0 0 0 0 -3.6424 0.2365 2.7401 H 0 0 0 0 0 0 -2.3416 0.8670 1.7456 H 0 0 0 0 0 0 -3.1844 -0.2702 5.2779 H 0 0 0 0 0 0 1.5875 0.6329 7.0991 H 0 0 0 0 0 0 1.9001 3.6236 6.4935 H 0 0 0 0 0 0 0.5016 2.8978 7.2434 H 0 0 0 0 0 0 1.8382 2.1925 9.1939 H 0 0 0 0 0 0 2.0001 3.9142 8.9457 H 0 0 0 0 0 0 4.2149 2.8368 9.4138 H 0 0 0 0 0 0 4.1908 3.6095 7.8472 H 0 0 0 0 0 0 3.8423 0.6190 8.3871 H 0 0 0 0 0 0 5.2284 1.3785 7.6431 H 0 0 0 0 0 0 3.7324 0.3470 5.9339 H 0 0 0 0 0 0 3.8743 2.0710 5.6967 H 0 0 0 0 0 0 0.8464 2.9083 2.9698 H 0 0 0 0 0 0 2.1392 4.2910 1.5299 H 0 0 0 0 0 0 3.3115 4.7721 -0.5995 H 0 0 0 0 0 0 0.4773 0.0257 0.8308 H 0 0 0 0 0 0 1.6501 -0.0114 -1.9532 H 0 0 0 0 0 0 3.2922 2.3052 -3.1939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03867059 > 6.05569 > 4.5047e-05 > 1 > ZINC03867059-735 $$$$ ZINC03867239 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -2.1109 0.0419 -7.7794 C 0 0 0 0 0 0 -2.2439 1.4428 -7.8832 C 0 0 0 0 0 0 -1.9872 2.2614 -6.7652 C 0 0 0 0 0 0 -1.6005 1.6603 -5.5510 C 0 0 0 0 0 0 -1.4627 0.2463 -5.4237 C 0 0 0 0 0 0 -1.7227 -0.5515 -6.5587 C 0 0 0 0 0 0 -1.0671 -0.1223 -4.1485 N 0 0 0 0 0 0 -0.9886 1.0516 -3.5286 C 0 0 0 0 0 0 -1.2647 2.1351 -4.2936 N 0 0 0 0 0 0 -1.1937 3.4573 -3.8097 C 0 0 0 0 0 0 0.0604 4.0816 -3.5580 C 0 0 0 0 0 0 1.4540 3.6755 -3.7079 C 0 0 0 0 0 0 2.3083 4.6717 -3.2900 C 0 0 0 0 0 0 1.5202 6.1097 -2.7168 S 0 0 0 0 0 0 -0.0532 5.4108 -3.0463 C 0 0 0 0 0 0 -1.2067 6.0960 -2.8199 N 0 0 0 0 0 0 -2.2813 5.3864 -3.1400 C 0 0 0 0 0 0 -2.3380 4.1479 -3.6159 N 0 0 0 0 0 0 3.8003 4.5822 -3.3137 C 0 0 0 0 0 0 4.2914 3.1369 -3.5008 C 0 0 0 0 0 0 3.4716 2.4025 -4.5768 C 0 0 0 0 0 0 1.9711 2.3582 -4.2304 C 0 0 0 0 0 0 -0.6192 1.1560 -2.1979 N 0 0 0 0 0 0 -0.2020 0.2018 -1.1971 C 0 0 0 0 0 0 0.8736 0.8565 -0.3249 C 0 0 0 0 0 0 0.4030 2.1335 0.0803 O 0 0 0 0 0 0 -2.3106 -0.5820 -8.6402 H 0 0 0 0 0 0 -2.5466 1.8876 -8.8222 H 0 0 0 0 0 0 -2.0931 3.3341 -6.8305 H 0 0 0 0 0 0 -1.6221 -1.6227 -6.4760 H 0 0 0 0 0 0 -3.2316 5.8791 -2.9949 H 0 0 0 0 0 0 4.1735 5.1981 -4.1327 H 0 0 0 0 0 0 4.2192 5.0025 -2.3987 H 0 0 0 0 0 0 4.1851 2.5987 -2.5580 H 0 0 0 0 0 0 5.3540 3.1272 -3.7452 H 0 0 0 0 0 0 3.8498 1.3910 -4.7292 H 0 0 0 0 0 0 3.6013 2.9233 -5.5266 H 0 0 0 0 0 0 1.4124 2.0407 -5.1113 H 0 0 0 0 0 0 1.8178 1.5850 -3.4774 H 0 0 0 0 0 0 -0.5689 2.0792 -1.7790 H 0 0 0 0 0 0 -1.0682 -0.0786 -0.5965 H 0 0 0 0 0 0 0.1743 -0.7059 -1.6715 H 0 0 0 0 0 0 1.0920 0.2363 0.5458 H 0 0 0 0 0 0 1.8029 0.9746 -0.8851 H 0 0 0 0 0 0 1.0446 2.5241 0.6558 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 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 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03867239 > -29.8639 > 0.000111309 > 1 > ZINC03867239-736 $$$$ ZINC03867239 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -2.3921 0.0721 -7.6004 C 0 0 0 0 0 0 -2.4966 1.4788 -7.6393 C 0 0 0 0 0 0 -2.0854 2.2765 -6.5500 C 0 0 0 0 0 0 -1.5730 1.6134 -5.4365 C 0 0 0 0 0 0 -1.4763 0.2023 -5.3945 C 0 0 0 0 0 0 -1.8763 -0.5958 -6.4666 C 0 0 0 0 0 0 -0.7337 1.0218 -3.4607 C 0 0 0 0 0 0 -1.0825 2.0986 -4.2192 N 0 0 0 0 0 0 -1.0180 3.4618 -3.8588 C 0 0 0 0 0 0 0.2212 4.1348 -3.6802 C 0 0 0 0 0 0 1.6239 3.7592 -3.8242 C 0 0 0 0 0 0 2.4522 4.8148 -3.5096 C 0 0 0 0 0 0 1.6295 6.2707 -3.0393 S 0 0 0 0 0 0 0.0751 5.5007 -3.2807 C 0 0 0 0 0 0 -1.0970 6.1663 -3.0980 N 0 0 0 0 0 0 -2.1555 5.4067 -3.3437 C 0 0 0 0 0 0 -2.1793 4.1307 -3.7239 N 0 0 0 0 0 0 3.9463 4.7798 -3.5660 C 0 0 0 0 0 0 4.4925 3.3475 -3.6882 C 0 0 0 0 0 0 3.6612 2.5119 -4.6778 C 0 0 0 0 0 0 2.1822 2.4268 -4.2550 C 0 0 0 0 0 0 -0.2373 1.0650 -2.2190 N 0 0 0 0 0 0 -0.1756 0.0101 -1.2257 C 0 0 0 0 0 0 0.4058 0.6004 0.0661 C 0 0 0 0 0 0 -0.2526 1.8337 0.3060 O 0 0 0 0 0 0 -2.7221 -0.5025 -8.4594 H 0 0 0 0 0 0 -2.9059 1.9583 -8.5211 H 0 0 0 0 0 0 -2.1819 3.3555 -6.5713 H 0 0 0 0 0 0 -1.8097 -1.6754 -6.4497 H 0 0 0 0 0 0 -3.1172 5.8858 -3.2307 H 0 0 0 0 0 0 4.2765 5.3649 -4.4253 H 0 0 0 0 0 0 4.3702 5.2662 -2.6864 H 0 0 0 0 0 0 4.4538 2.8673 -2.7096 H 0 0 0 0 0 0 5.5435 3.3688 -3.9791 H 0 0 0 0 0 0 4.0821 1.5114 -4.7830 H 0 0 0 0 0 0 3.7269 2.9768 -5.6627 H 0 0 0 0 0 0 1.6014 2.0077 -5.0761 H 0 0 0 0 0 0 2.1102 1.7214 -3.4275 H 0 0 0 0 0 0 -0.2279 1.9606 -1.7283 H 0 0 0 0 0 0 -1.1833 -0.3663 -1.0403 H 0 0 0 0 0 0 0.4348 -0.8245 -1.5733 H 0 0 0 0 0 0 0.2613 -0.0817 0.9062 H 0 0 0 0 0 0 1.4787 0.7772 -0.0318 H 0 0 0 0 0 0 0.0134 2.1649 1.1544 H 0 0 0 0 0 0 -0.9455 -0.1259 -4.1476 N 0 3 0 0 0 0 -0.7491 -1.0413 -3.7717 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 45 2 0 0 0 8 9 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 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 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03867239 > -1.58872 > 8.60843e-05 > 1 > ZINC03867239-737 $$$$ ZINC03867440 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.7175 8.4570 3.9265 C 0 0 0 0 0 0 2.4992 7.0497 3.3511 C 0 0 1 0 0 0 3.4189 6.4823 3.5039 H 0 0 0 0 0 0 1.3819 6.2955 4.1091 C 0 0 0 0 0 0 1.2015 4.8570 3.5927 C 0 0 0 0 0 0 1.2133 4.8095 2.1026 C 0 0 0 0 0 0 1.6845 5.8037 1.2848 C 0 0 0 0 0 0 1.5665 5.4719 -0.0988 C 0 0 0 0 0 0 1.0113 4.2375 -0.3181 C 0 0 0 0 0 0 0.5970 3.4562 1.1946 S 0 0 0 0 0 0 0.7119 3.5477 -1.5918 C 0 0 0 0 0 0 0.7722 4.1660 -2.6537 O 0 0 0 0 0 0 0.4113 2.2426 -1.5136 N 0 0 0 0 0 0 0.1172 1.4486 -2.5744 N 0 0 0 0 0 0 -0.2684 0.2321 -2.3809 C 0 0 0 0 0 0 -0.5950 -0.3928 -1.0789 C 0 0 0 0 0 0 -1.3921 0.2876 -0.1263 C 0 0 0 0 0 0 -1.7194 -0.3161 1.1040 C 0 0 0 0 0 0 -1.2524 -1.6103 1.3986 C 0 0 0 0 0 0 -0.4686 -2.2989 0.4565 C 0 0 0 0 0 0 -0.1607 -1.7099 -0.7844 C 0 0 0 0 0 0 0.5446 -2.4659 -1.6783 O 0 0 0 0 0 0 0.0256 -3.5373 0.7431 O 0 0 0 0 0 0 2.2375 7.0933 1.8243 C 0 0 0 0 0 0 1.8247 9.0741 3.8199 H 0 0 0 0 0 0 2.9670 8.4147 4.9872 H 0 0 0 0 0 0 3.5366 8.9667 3.4179 H 0 0 0 0 0 0 1.5784 6.2804 5.1818 H 0 0 0 0 0 0 0.4441 6.8372 3.9764 H 0 0 0 0 0 0 2.0097 4.2304 3.9714 H 0 0 0 0 0 0 0.2736 4.4338 3.9788 H 0 0 0 0 0 0 1.8820 6.1372 -0.8898 H 0 0 0 0 0 0 0.4006 1.7939 -0.6109 H 0 0 0 0 0 0 -0.3576 -0.4080 -3.2594 H 0 0 0 0 0 0 -1.7777 1.2738 -0.3457 H 0 0 0 0 0 0 -2.3308 0.2127 1.8213 H 0 0 0 0 0 0 -1.4917 -2.0724 2.3458 H 0 0 0 0 0 0 0.3228 -3.3809 -1.5797 H 0 0 0 0 0 0 0.9111 -3.6342 0.4225 H 0 0 0 0 0 0 3.1568 7.3601 1.3016 H 0 0 0 0 0 0 1.5276 7.8918 1.6050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03867440 > 2_S_24_4_1_3 > 19.7754 > 9.98982e-05 > 1 > 2_S_24_4_1_3 > 2_S_24_4_1_3 > ZINC03867440-738 $$$$ ZINC03867441 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.2790 -2.1479 -3.3598 C 0 0 0 0 0 0 1.4181 -0.7701 -2.6953 C 0 0 2 0 0 0 1.0179 -0.8480 -1.6830 H 0 0 0 0 0 0 0.5715 0.2983 -3.4257 C 0 0 0 0 0 0 0.6415 1.6684 -2.7283 C 0 0 0 0 0 0 2.0394 2.0073 -2.3357 C 0 0 0 0 0 0 3.0742 1.1125 -2.2492 C 0 0 0 0 0 0 4.2960 1.7307 -1.8446 C 0 0 0 0 0 0 4.1820 3.0819 -1.6409 C 0 0 0 0 0 0 2.5425 3.6264 -1.9351 S 0 0 0 0 0 0 5.2029 4.0638 -1.2145 C 0 0 0 0 0 0 6.3032 3.6771 -0.8232 O 0 0 0 0 0 0 4.8703 5.3601 -1.3091 N 0 0 0 0 0 0 5.6771 6.3943 -0.9558 N 0 0 0 0 0 0 5.2381 7.6030 -1.0410 C 0 0 0 0 0 0 3.8652 7.9971 -1.4140 C 0 0 0 0 0 0 2.7593 7.4757 -0.7007 C 0 0 0 0 0 0 1.4437 7.8541 -1.0361 C 0 0 0 0 0 0 1.2204 8.7671 -2.0838 C 0 0 0 0 0 0 2.3165 9.2949 -2.7876 C 0 0 0 0 0 0 3.6322 8.9201 -2.4644 C 0 0 0 0 0 0 4.6401 9.4678 -3.2162 O 0 0 0 0 0 0 2.1440 10.1778 -3.8059 O 0 0 0 0 0 0 2.9033 -0.3467 -2.5682 C 0 0 0 0 0 0 1.6479 -2.1346 -4.3860 H 0 0 0 0 0 0 1.8418 -2.9060 -2.8140 H 0 0 0 0 0 0 0.2374 -2.4694 -3.3858 H 0 0 0 0 0 0 -0.4685 -0.0186 -3.5123 H 0 0 0 0 0 0 0.9463 0.4028 -4.4450 H 0 0 0 0 0 0 0.2317 2.4417 -3.3789 H 0 0 0 0 0 0 0.0183 1.6534 -1.8335 H 0 0 0 0 0 0 5.2171 1.1798 -1.7185 H 0 0 0 0 0 0 3.9560 5.6049 -1.6579 H 0 0 0 0 0 0 5.9395 8.4106 -0.8285 H 0 0 0 0 0 0 2.9187 6.7883 0.1191 H 0 0 0 0 0 0 0.6055 7.4515 -0.4853 H 0 0 0 0 0 0 0.2155 9.0657 -2.3460 H 0 0 0 0 0 0 5.4865 9.0744 -3.0592 H 0 0 0 0 0 0 3.0159 10.3934 -4.1178 H 0 0 0 0 0 0 3.3966 -0.9604 -1.8134 H 0 0 0 0 0 0 3.4177 -0.5576 -3.5066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03867441 > 2_R_24_4_1_3 > 16.6891 > 0.000143644 > 1 > 2_R_24_4_1_3 > 2_R_24_4_1_3 > ZINC03867441-739 $$$$ ZINC03867736 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.2030 2.9828 0.4156 C 0 0 0 0 0 0 3.1739 2.5714 -0.6530 C 0 0 0 0 0 0 2.2775 1.4784 -0.1382 C 0 0 0 0 0 0 2.6452 0.2014 0.3245 C 0 0 0 0 0 0 1.6233 -0.6669 0.7659 C 0 0 0 0 0 0 0.2711 -0.2513 0.7393 C 0 0 0 0 0 0 -0.0772 1.0348 0.2687 C 0 0 0 0 0 0 0.9522 1.8913 -0.1727 C 0 0 0 0 0 0 0.8702 3.1420 -0.6615 N 0 0 0 0 0 0 2.1455 3.6803 -0.9097 C 0 0 0 0 0 0 2.5268 4.9209 -1.3033 C 0 0 0 0 0 0 1.6792 6.1039 -1.5243 C 0 0 0 0 0 0 0.7873 6.4604 -0.7533 O 0 0 0 0 0 0 2.0257 6.9643 -2.7379 C 0 0 0 0 0 0 0.6319 7.9941 -3.3007 S 0 0 0 0 0 0 1.4534 8.8428 -4.5979 C 0 0 0 0 0 0 0.8466 9.8193 -5.2821 N 0 0 0 0 0 0 -0.0862 10.1658 -5.1459 H 0 0 0 0 0 0 1.7844 10.1914 -6.1544 C 0 0 0 0 0 0 2.9202 9.5094 -6.0511 N 0 0 0 0 0 0 2.7026 8.6132 -5.0187 N 0 0 0 0 0 0 1.5481 11.1992 -7.0628 N 0 0 0 0 0 0 -0.4148 3.7662 -0.9634 C 0 0 0 0 0 0 3.8593 2.1354 -1.9592 C 0 0 0 0 0 0 4.8515 2.1486 0.6832 H 0 0 0 0 0 0 4.8431 3.7946 0.0714 H 0 0 0 0 0 0 3.7057 3.3175 1.3270 H 0 0 0 0 0 0 3.6807 -0.1040 0.3419 H 0 0 0 0 0 0 1.8761 -1.6530 1.1282 H 0 0 0 0 0 0 -0.5025 -0.9217 1.0837 H 0 0 0 0 0 0 -1.1109 1.3431 0.2618 H 0 0 0 0 0 0 3.5806 5.0921 -1.4581 H 0 0 0 0 0 0 2.8658 7.6088 -2.4795 H 0 0 0 0 0 0 2.3468 6.3195 -3.5563 H 0 0 0 0 0 0 2.2838 11.4550 -7.7064 H 0 0 0 0 0 0 0.6834 11.7115 -7.1280 H 0 0 0 0 0 0 -1.2047 3.0311 -1.1098 H 0 0 0 0 0 0 -0.7150 4.4292 -0.1513 H 0 0 0 0 0 0 -0.3642 4.3446 -1.8850 H 0 0 0 0 0 0 3.1221 1.8646 -2.7162 H 0 0 0 0 0 0 4.4794 2.9309 -2.3718 H 0 0 0 0 0 0 4.4998 1.2679 -1.7996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03867736 > -17.0661 > 9.82517e-05 > 1 > ZINC03867736-740 $$$$ ZINC03867797 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.2192 0.0152 11.5568 C 0 0 0 0 0 0 3.7276 -0.8368 12.7279 C 0 0 0 0 0 0 2.5302 -1.5920 12.5973 C 0 0 0 0 0 0 2.0971 -2.4101 13.6670 C 0 0 0 0 0 0 2.8484 -2.4970 14.8495 C 0 0 0 0 0 0 4.0266 -1.7452 14.9845 C 0 0 0 0 0 0 4.4698 -0.9001 13.9442 C 0 0 0 0 0 0 5.6927 -0.1052 14.1709 N 0 3 0 0 0 0 6.6338 -0.6584 14.7300 O 0 0 0 0 0 0 5.6977 1.0724 13.8262 O 0 5 0 0 0 0 1.7641 -1.4606 11.4053 N 0 0 0 0 0 0 0.9180 -2.3305 10.8269 C 0 0 0 0 0 0 0.6471 -3.4399 11.2794 O 0 0 0 0 0 0 0.2717 -1.8812 9.5175 C 0 0 0 0 0 0 1.0608 -0.4287 8.7369 S 0 0 0 0 0 0 0.0397 -0.2982 7.3153 C 0 0 0 0 0 0 0.3171 0.6157 6.3750 N 0 0 0 0 0 0 1.0944 1.2523 6.4215 H 0 0 0 0 0 0 -0.6445 0.4912 5.3871 C 0 0 0 0 0 0 -0.8949 1.1459 4.1691 C 0 0 0 0 0 0 -1.9971 0.7554 3.3833 C 0 0 0 0 0 0 -2.8360 -0.2955 3.8395 C 0 0 0 0 0 0 -2.5761 -0.9469 5.0648 C 0 0 0 0 0 0 -1.4766 -0.5640 5.8576 C 0 0 0 0 0 0 -1.0321 -1.0496 7.0747 N 0 0 0 0 0 0 -2.1822 1.4389 2.2038 O 0 0 0 0 0 0 -3.2814 1.0740 1.3817 C 0 0 0 0 0 0 3.8518 1.0373 11.6531 H 0 0 0 0 0 0 5.3079 0.0462 11.5159 H 0 0 0 0 0 0 3.9033 -0.3761 10.5903 H 0 0 0 0 0 0 1.1812 -2.9796 13.6021 H 0 0 0 0 0 0 2.5122 -3.1319 15.6566 H 0 0 0 0 0 0 4.5944 -1.8039 15.9025 H 0 0 0 0 0 0 1.9299 -0.6323 10.8528 H 0 0 0 0 0 0 -0.7776 -1.6597 9.7149 H 0 0 0 0 0 0 0.2942 -2.7175 8.8178 H 0 0 0 0 0 0 -0.2560 1.9440 3.8248 H 0 0 0 0 0 0 -3.6898 -0.6226 3.2650 H 0 0 0 0 0 0 -3.2155 -1.7450 5.4079 H 0 0 0 0 0 0 -4.2311 1.2217 1.8975 H 0 0 0 0 0 0 -3.2052 0.0370 1.0518 H 0 0 0 0 0 0 -3.2890 1.7029 0.4915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03867797 > -23.5935 > 9.44384e-05 > 1 > ZINC03867797-741 $$$$ ZINC03867797 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.7391 -1.3157 11.8435 C 0 0 0 0 0 0 3.3386 -1.1257 12.4281 C 0 0 0 0 0 0 2.2122 -1.7098 11.7865 C 0 0 0 0 0 0 0.9294 -1.5849 12.3703 C 0 0 0 0 0 0 0.7538 -0.8630 13.5613 C 0 0 0 0 0 0 1.8583 -0.2511 14.1753 C 0 0 0 0 0 0 3.1503 -0.3612 13.6179 C 0 0 0 0 0 0 4.2600 0.3366 14.2967 N 0 3 0 0 0 0 4.3007 0.2795 15.5203 O 0 0 0 0 0 0 5.0610 0.9614 13.6090 O 0 5 0 0 0 0 2.4033 -2.4533 10.5877 N 0 0 0 0 0 0 1.5596 -2.5853 9.5516 C 0 0 0 0 0 0 0.4660 -2.0229 9.4622 O 0 0 0 0 0 0 2.0394 -3.4210 8.3673 C 0 0 0 0 0 0 2.6676 -2.4040 6.9923 S 0 0 0 0 0 0 1.3290 -1.4483 6.3505 C 0 0 0 0 0 0 0.1942 -1.0812 6.9968 N 0 0 0 0 0 0 0.0196 -1.3268 7.9792 H 0 0 0 0 0 0 -0.6059 -0.3220 6.1479 C 0 0 0 0 0 0 -1.8453 0.2788 6.3360 C 0 0 0 0 0 0 -2.3934 0.9944 5.2507 C 0 0 0 0 0 0 -1.6867 1.0844 4.0226 C 0 0 0 0 0 0 -0.4264 0.4720 3.8407 C 0 0 0 0 0 0 0.0906 -0.2271 4.9265 C 0 0 0 0 0 0 -3.6205 1.5722 5.4783 O 0 0 0 0 0 0 -4.2327 2.3152 4.4322 C 0 0 0 0 0 0 5.4891 -1.3872 12.6321 H 0 0 0 0 0 0 4.8416 -2.2281 11.2591 H 0 0 0 0 0 0 4.9985 -0.4690 11.2068 H 0 0 0 0 0 0 0.0622 -2.0503 11.9243 H 0 0 0 0 0 0 -0.2287 -0.7746 14.0032 H 0 0 0 0 0 0 1.7174 0.3160 15.0854 H 0 0 0 0 0 0 3.3159 -2.8686 10.4782 H 0 0 0 0 0 0 1.2138 -4.0368 8.0082 H 0 0 0 0 0 0 2.8233 -4.1093 8.6857 H 0 0 0 0 0 0 -2.3917 0.2178 7.2672 H 0 0 0 0 0 0 -2.1030 1.6323 3.1882 H 0 0 0 0 0 0 0.0908 0.5585 2.8947 H 0 0 0 0 0 0 -4.4300 1.6906 3.5598 H 0 0 0 0 0 0 -3.6217 3.1692 4.1369 H 0 0 0 0 0 0 -5.1904 2.7029 4.7802 H 0 0 0 0 0 0 1.2819 -0.9321 5.0942 N 0 3 0 0 0 0 2.0209 -1.0602 4.4148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 42 43 1 0 0 0 M CHG 3 8 1 10 -1 42 1 M END > ZINC03867797 > 4.38478 > 0.00016655 > 1 > ZINC03867797-742 $$$$ ZINC03867959 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.3642 1.3655 -1.0432 C 0 0 0 0 0 0 -0.3499 2.4895 -0.9759 C 0 0 0 0 0 0 0.8456 2.4052 -1.7161 C 0 0 0 0 0 0 1.7833 3.4524 -1.6586 C 0 0 0 0 0 0 1.5330 4.5848 -0.8604 C 0 0 0 0 0 0 0.3393 4.6749 -0.1036 C 0 0 0 0 0 0 -0.6014 3.6248 -0.1784 C 0 0 0 0 0 0 0.0022 5.7942 0.7059 N 0 0 0 0 0 0 0.8121 6.7245 1.2390 C 0 0 0 0 0 0 2.0382 6.7386 1.1206 O 0 0 0 0 0 0 0.1367 7.8359 2.0478 C 0 0 0 0 0 0 1.2931 9.1688 2.5157 S 0 0 0 0 0 0 1.7832 9.8680 0.9259 C 0 0 0 0 0 0 0.9675 9.7818 -0.0568 N 0 0 0 0 0 0 3.1317 11.1149 1.7204 H 0 0 0 0 0 0 1.2157 10.4376 -1.2664 C 0 0 0 0 0 0 0.5377 10.2201 -2.2638 O 0 0 0 0 0 0 2.2817 11.4414 -1.2842 C 0 0 0 0 0 0 3.1506 11.5236 -0.2595 C 0 0 0 0 0 0 3.1047 10.5610 0.8771 N 0 3 2 0 0 0 4.3006 9.6760 1.0317 C 0 0 0 0 0 0 4.9493 9.1318 -0.2758 C 0 0 0 0 0 0 6.3805 8.6449 0.0067 C 0 0 0 0 0 0 4.1554 7.9920 -0.9355 C 0 0 0 0 0 0 4.1386 12.4259 -0.1473 O 0 0 0 0 0 0 -1.8999 1.2643 -0.0989 H 0 0 0 0 0 0 -2.0912 1.5598 -1.8323 H 0 0 0 0 0 0 -0.8777 0.4125 -1.2543 H 0 0 0 0 0 0 1.0468 1.5405 -2.3332 H 0 0 0 0 0 0 2.6965 3.3873 -2.2321 H 0 0 0 0 0 0 2.2692 5.3731 -0.8547 H 0 0 0 0 0 0 -1.5241 3.6769 0.3812 H 0 0 0 0 0 0 -0.9747 5.8630 0.9446 H 0 0 0 0 0 0 -0.6964 8.2546 1.4820 H 0 0 0 0 0 0 -0.2769 7.4024 2.9584 H 0 0 0 0 0 0 2.3354 12.1239 -2.1223 H 0 0 0 0 0 0 5.0448 10.2906 1.5401 H 0 0 0 0 0 0 4.0931 8.8537 1.7194 H 0 0 0 0 0 0 5.0517 9.9339 -1.0068 H 0 0 0 0 0 0 6.3928 7.8249 0.7268 H 0 0 0 0 0 0 6.8619 8.2835 -0.9037 H 0 0 0 0 0 0 7.0093 9.4436 0.4027 H 0 0 0 0 0 0 4.6183 7.6891 -1.8760 H 0 0 0 0 0 0 4.1301 7.1062 -0.2998 H 0 0 0 0 0 0 3.1276 8.2642 -1.1666 H 0 0 0 0 0 0 4.1229 12.9953 -0.9081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 18 19 2 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M CHG 1 20 1 M END > ZINC03867959 > 23.2301 > 0.00010556 > 1 > 20_S_13_19_21_15 > 20_S_13_19_21_15 > ZINC03867959-743 $$$$ ZINC03868352 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.5598 -0.2167 4.4115 C 0 0 0 0 0 0 -6.0669 -0.3620 4.0809 C 0 0 1 0 0 0 -5.5235 -0.4341 5.0247 H 0 0 0 0 0 0 -5.7838 -1.6698 3.3055 C 0 0 0 0 0 0 -4.2823 -1.8665 3.0312 C 0 0 0 0 0 0 -3.6462 -0.6030 2.5601 C 0 0 0 0 0 0 -4.1850 0.6502 2.6954 C 0 0 0 0 0 0 -3.3431 1.6664 2.1505 C 0 0 0 0 0 0 -2.1807 1.1796 1.6101 C 0 0 0 0 0 0 -2.1070 -0.5660 1.7446 S 0 0 0 0 0 0 -1.0711 1.8993 0.9478 C 0 0 0 0 0 0 -1.1971 3.0869 0.6527 O 0 0 0 0 0 0 0.0531 1.2014 0.7266 N 0 0 0 0 0 0 1.1686 1.6969 0.1309 N 0 0 0 0 0 0 2.1648 0.9135 -0.1044 C 0 0 0 0 0 0 2.1842 -0.5471 0.1176 C 0 0 0 0 0 0 1.1906 -1.3603 -0.4759 C 0 0 0 0 0 0 1.1983 -2.7562 -0.2935 C 0 0 0 0 0 0 2.2101 -3.3550 0.4801 C 0 0 0 0 0 0 3.2090 -2.5550 1.0674 C 0 0 0 0 0 0 3.2041 -1.1561 0.8924 C 0 0 0 0 0 0 4.1879 -0.4229 1.4999 O 0 0 0 0 0 0 2.2305 -4.7061 0.6642 O 0 0 0 0 0 0 -5.5251 0.8838 3.3355 C 0 0 0 0 0 0 -8.1646 -0.1558 3.5060 H 0 0 0 0 0 0 -7.9189 -1.0659 4.9939 H 0 0 0 0 0 0 -7.7466 0.6840 4.9973 H 0 0 0 0 0 0 -6.1773 -2.5348 3.8406 H 0 0 0 0 0 0 -6.3136 -1.6313 2.3524 H 0 0 0 0 0 0 -3.7850 -2.1912 3.9458 H 0 0 0 0 0 0 -4.1358 -2.6614 2.2993 H 0 0 0 0 0 0 -3.6068 2.7144 2.1632 H 0 0 0 0 0 0 0.0926 0.2350 1.0127 H 0 0 0 0 0 0 3.0784 1.3617 -0.4967 H 0 0 0 0 0 0 0.4199 -0.9119 -1.0876 H 0 0 0 0 0 0 0.4286 -3.3560 -0.7571 H 0 0 0 0 0 0 3.9844 -3.0179 1.6610 H 0 0 0 0 0 0 4.0534 0.5131 1.4782 H 0 0 0 0 0 0 1.5454 -5.1753 0.2136 H 0 0 0 0 0 0 -5.4753 1.7297 4.0223 H 0 0 0 0 0 0 -6.2334 1.1725 2.5581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03868352 > 2_S_24_4_1_3 > 31.4829 > 8.73432e-05 > 1 > 2_S_24_4_1_3 > 2_S_24_4_1_3 > ZINC03868352-744 $$$$ ZINC03868353 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.2636 -2.1497 -3.3345 C 0 0 0 0 0 0 1.3924 -0.7538 -2.7066 C 0 0 2 0 0 0 0.9244 -0.7887 -1.7212 H 0 0 0 0 0 0 0.6225 0.3083 -3.5257 C 0 0 0 0 0 0 0.6801 1.6991 -2.8694 C 0 0 0 0 0 0 2.0570 2.0195 -2.3955 C 0 0 0 0 0 0 3.0615 1.1050 -2.2117 C 0 0 0 0 0 0 4.2691 1.7088 -1.7474 C 0 0 0 0 0 0 4.1757 3.0684 -1.5959 C 0 0 0 0 0 0 2.5729 3.6396 -2.0151 S 0 0 0 0 0 0 5.1907 4.0407 -1.1350 C 0 0 0 0 0 0 6.2507 3.6423 -0.6543 O 0 0 0 0 0 0 4.8988 5.3401 -1.2970 N 0 0 0 0 0 0 5.7081 6.3680 -0.9321 N 0 0 0 0 0 0 5.2927 7.5812 -1.0627 C 0 0 0 0 0 0 3.9365 7.9873 -1.4857 C 0 0 0 0 0 0 2.8080 7.5009 -0.7852 C 0 0 0 0 0 0 1.5068 7.8874 -1.1583 C 0 0 0 0 0 0 1.3223 8.7753 -2.2346 C 0 0 0 0 0 0 2.4398 9.2722 -2.9323 C 0 0 0 0 0 0 3.7452 8.8853 -2.5665 C 0 0 0 0 0 0 4.7960 9.3834 -3.2893 O 0 0 0 0 0 0 0.0675 9.1590 -2.6062 O 0 0 0 0 0 0 2.8760 -0.3599 -2.4942 C 0 0 0 0 0 0 1.6996 -2.1791 -4.3337 H 0 0 0 0 0 0 1.7703 -2.9014 -2.7284 H 0 0 0 0 0 0 0.2183 -2.4484 -3.4197 H 0 0 0 0 0 0 -0.4169 0.0121 -3.6716 H 0 0 0 0 0 0 1.0664 0.3701 -4.5205 H 0 0 0 0 0 0 0.3334 2.4590 -3.5705 H 0 0 0 0 0 0 -0.0009 1.7281 -2.0182 H 0 0 0 0 0 0 5.1662 1.1419 -1.5430 H 0 0 0 0 0 0 4.0171 5.5942 -1.7159 H 0 0 0 0 0 0 6.0002 8.3833 -0.8494 H 0 0 0 0 0 0 2.9401 6.8332 0.0550 H 0 0 0 0 0 0 0.6606 7.5024 -0.6077 H 0 0 0 0 0 0 2.2947 9.9537 -3.7584 H 0 0 0 0 0 0 5.6303 8.9784 -3.1037 H 0 0 0 0 0 0 -0.6267 8.8071 -2.0706 H 0 0 0 0 0 0 3.3032 -0.9587 -1.6889 H 0 0 0 0 0 0 3.4458 -0.6139 -3.3889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03868353 > 2_R_24_4_1_3 > 31.4895 > 7.55607e-05 > 1 > 2_R_24_4_1_3 > 2_R_24_4_1_3 > ZINC03868353-745 $$$$ ZINC03868354 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.8454 -1.1160 -1.3878 C 0 0 0 0 0 0 -3.1523 -0.9944 -0.0224 C 0 0 1 0 0 0 -3.3374 -1.9190 0.5272 H 0 0 0 0 0 0 -1.6185 -0.8693 -0.1756 C 0 0 0 0 0 0 -0.9030 -0.8210 1.1861 C 0 0 0 0 0 0 -1.6039 0.0898 2.1359 C 0 0 0 0 0 0 -2.8911 0.5392 1.9939 C 0 0 0 0 0 0 -3.2896 1.3963 3.0639 C 0 0 0 0 0 0 -2.3089 1.5885 4.0027 C 0 0 0 0 0 0 -0.8473 0.7233 3.5719 S 0 0 0 0 0 0 -2.3264 2.4067 5.2348 C 0 0 0 0 0 0 -3.2486 3.1958 5.4352 O 0 0 0 0 0 0 -1.3192 2.2146 6.1000 N 0 0 0 0 0 0 -1.1760 2.8665 7.2821 N 0 0 0 0 0 0 -0.1082 2.6925 7.9838 C 0 0 0 0 0 0 1.0940 1.9460 7.5656 C 0 0 0 0 0 0 1.6910 2.1485 6.2972 C 0 0 0 0 0 0 2.8441 1.4288 5.9231 C 0 0 0 0 0 0 3.4117 0.5082 6.8243 C 0 0 0 0 0 0 2.8309 0.3167 8.0878 C 0 0 0 0 0 0 1.6811 1.0321 8.4666 C 0 0 0 0 0 0 3.4209 -0.5792 8.9208 O 0 0 0 0 0 0 4.5284 -0.2120 6.5082 O 0 0 0 0 0 0 -3.7483 0.1635 0.8174 C 0 0 0 0 0 0 -3.4679 -1.9732 -1.9463 H 0 0 0 0 0 0 -4.9214 -1.2495 -1.2715 H 0 0 0 0 0 0 -3.6847 -0.2260 -1.9971 H 0 0 0 0 0 0 -1.3968 0.0485 -0.7225 H 0 0 0 0 0 0 -1.2172 -1.6878 -0.7743 H 0 0 0 0 0 0 -0.8724 -1.8225 1.6165 H 0 0 0 0 0 0 0.1332 -0.5079 1.0542 H 0 0 0 0 0 0 -4.2695 1.8488 3.1181 H 0 0 0 0 0 0 -0.6055 1.5370 5.8807 H 0 0 0 0 0 0 -0.0881 3.1313 8.9822 H 0 0 0 0 0 0 1.2716 2.8702 5.6096 H 0 0 0 0 0 0 3.2840 1.5969 4.9511 H 0 0 0 0 0 0 1.2508 0.8680 9.4443 H 0 0 0 0 0 0 4.1685 -0.9234 8.4447 H 0 0 0 0 0 0 4.8763 -0.0130 5.6519 H 0 0 0 0 0 0 -3.8676 1.0423 0.1825 H 0 0 0 0 0 0 -4.7526 -0.1028 1.1492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03868354 > 2_S_24_4_1_3 > 6.56418 > 9.91744e-05 > 1 > 2_S_24_4_1_3 > 2_S_24_4_1_3 > ZINC03868354-746 $$$$ ZINC03868355 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.1592 -2.2685 -2.1499 C 0 0 0 0 0 0 1.3248 -0.8208 -1.6640 C 0 0 2 0 0 0 0.8710 -0.7491 -0.6740 H 0 0 0 0 0 0 0.5637 0.1718 -2.5736 C 0 0 0 0 0 0 0.6584 1.6187 -2.0580 C 0 0 0 0 0 0 2.0482 1.9552 -1.6359 C 0 0 0 0 0 0 3.0371 1.0421 -1.3761 C 0 0 0 0 0 0 4.2632 1.6629 -0.9891 C 0 0 0 0 0 0 4.1991 3.0325 -0.9712 C 0 0 0 0 0 0 2.6018 3.5936 -1.4233 S 0 0 0 0 0 0 5.2400 4.0232 -0.6200 C 0 0 0 0 0 0 6.2917 3.6514 -0.1012 O 0 0 0 0 0 0 4.9783 5.3045 -0.9194 N 0 0 0 0 0 0 5.8166 6.3450 -0.6795 N 0 0 0 0 0 0 5.4186 7.5516 -0.8998 C 0 0 0 0 0 0 4.0482 7.9617 -1.2621 C 0 0 0 0 0 0 2.9173 7.4786 -0.5592 C 0 0 0 0 0 0 1.6180 7.8909 -0.9191 C 0 0 0 0 0 0 1.4462 8.7994 -1.9807 C 0 0 0 0 0 0 2.5663 9.2916 -2.6690 C 0 0 0 0 0 0 3.8646 8.8842 -2.3142 C 0 0 0 0 0 0 2.3453 10.1693 -3.6815 O 0 0 0 0 0 0 0.2082 9.2289 -2.3660 O 0 0 0 0 0 0 2.8188 -0.4392 -1.5106 C 0 0 0 0 0 0 1.5797 -2.4048 -3.1469 H 0 0 0 0 0 0 1.6601 -2.9676 -1.4794 H 0 0 0 0 0 0 0.1072 -2.5523 -2.1919 H 0 0 0 0 0 0 -0.4833 -0.1155 -2.6763 H 0 0 0 0 0 0 0.9940 0.1264 -3.5752 H 0 0 0 0 0 0 0.3162 2.3133 -2.8259 H 0 0 0 0 0 0 -0.0090 1.7451 -1.2049 H 0 0 0 0 0 0 5.1519 1.1002 -0.7412 H 0 0 0 0 0 0 4.1023 5.5368 -1.3613 H 0 0 0 0 0 0 6.1608 8.3466 -0.8173 H 0 0 0 0 0 0 3.0451 6.7974 0.2710 H 0 0 0 0 0 0 0.7685 7.5106 -0.3714 H 0 0 0 0 0 0 4.7121 9.2757 -2.8585 H 0 0 0 0 0 0 1.4025 10.2849 -3.7240 H 0 0 0 0 0 0 -0.4945 8.8740 -1.8424 H 0 0 0 0 0 0 3.2461 -0.9649 -0.6558 H 0 0 0 0 0 0 3.3701 -0.7916 -2.3832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03868355 > 2_R_24_4_1_3 > 6.5716 > 0.000109913 > 1 > 2_R_24_4_1_3 > 2_R_24_4_1_3 > ZINC03868355-747 $$$$ ZINC03868681 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.3825 1.6510 2.9344 C 0 0 0 0 0 0 4.6708 2.2831 1.6972 O 0 0 0 0 0 0 3.7154 2.2513 0.7019 C 0 0 0 0 0 0 2.4466 1.6380 0.8427 C 0 0 0 0 0 0 1.5141 1.6434 -0.2157 C 0 0 0 0 0 0 1.8563 2.2729 -1.4339 C 0 0 0 0 0 0 3.1188 2.8906 -1.5977 C 0 0 0 0 0 0 4.0305 2.8731 -0.5251 C 0 0 0 0 0 0 5.2376 3.4775 -0.7097 O 0 0 0 0 0 0 3.5365 3.5220 -2.7525 O 0 0 0 0 0 0 2.6532 3.5410 -3.8647 C 0 0 0 0 0 0 0.1971 1.0188 0.0059 C 0 0 0 0 0 0 -0.9863 1.3810 -0.5310 C 0 0 0 0 0 0 -2.2357 0.6947 -0.3238 C 0 0 0 0 0 0 -2.4511 -0.3142 0.3487 O 0 0 0 0 0 0 -3.1372 1.4011 -1.0298 N 0 0 0 0 0 0 -2.5636 2.4694 -1.6315 C 0 0 0 0 0 0 -3.0933 3.3369 -2.3180 O 0 0 0 0 0 0 -1.2678 2.4572 -1.3327 N 0 0 0 0 0 0 -4.5428 0.9572 -1.0947 C 0 0 0 0 0 0 -5.4502 1.6321 -2.1151 C 0 0 0 0 0 0 -6.3696 2.6210 -1.7046 C 0 0 0 0 0 0 -7.2072 3.2447 -2.6504 C 0 0 0 0 0 0 -7.1286 2.8824 -4.0093 C 0 0 0 0 0 0 -6.2108 1.8968 -4.4221 C 0 0 0 0 0 0 -5.3729 1.2731 -3.4786 C 0 0 0 0 0 0 -4.4888 0.3297 -3.8836 F 0 0 0 0 0 0 5.2389 1.7594 3.5999 H 0 0 0 0 0 0 3.5237 2.1098 3.4259 H 0 0 0 0 0 0 4.1999 0.5836 2.8042 H 0 0 0 0 0 0 2.1658 1.1598 1.7683 H 0 0 0 0 0 0 1.1518 2.2519 -2.2490 H 0 0 0 0 0 0 5.2677 3.8281 -1.5880 H 0 0 0 0 0 0 1.7263 4.0661 -3.6298 H 0 0 0 0 0 0 3.1281 4.0673 -4.6927 H 0 0 0 0 0 0 2.4208 2.5316 -4.2071 H 0 0 0 0 0 0 0.2071 0.1335 0.6292 H 0 0 0 0 0 0 -0.5972 3.1584 -1.6000 H 0 0 0 0 0 0 -4.5650 -0.1144 -1.3033 H 0 0 0 0 0 0 -4.9814 1.0715 -0.1026 H 0 0 0 0 0 0 -6.4317 2.9096 -0.6656 H 0 0 0 0 0 0 -7.9072 4.0045 -2.3336 H 0 0 0 0 0 0 -7.7682 3.3624 -4.7355 H 0 0 0 0 0 0 -6.1428 1.6181 -5.4629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC03868681 > 10.1967 > 9.13765e-05 > 1 > ZINC03868681-748 $$$$ ZINC03868707 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.4671 -5.6462 2.4034 C 0 0 0 0 0 0 3.4027 -5.5153 1.3212 C 0 0 0 0 0 0 2.1808 -6.1949 1.4982 C 0 0 0 0 0 0 1.1603 -6.1010 0.5381 C 0 0 0 0 0 0 1.3465 -5.3207 -0.6232 C 0 0 0 0 0 0 2.5757 -4.6453 -0.8192 C 0 0 0 0 0 0 3.6076 -4.7258 0.1588 C 0 0 0 0 0 0 4.8964 -4.0151 -0.0275 C 0 0 0 0 0 0 5.0361 -2.7460 -0.2097 N 0 0 0 0 0 0 3.9464 -1.9357 -0.1376 N 0 0 0 0 0 0 3.9561 -0.6143 -0.3630 C 0 0 0 0 0 0 4.9759 0.0367 -0.5832 O 0 0 0 0 0 0 2.6151 0.0523 -0.2592 C 0 0 0 0 0 0 1.4368 -0.6015 -0.6931 C 0 0 0 0 0 0 0.1887 0.0435 -0.5931 C 0 0 0 0 0 0 0.1020 1.3464 -0.0685 C 0 0 0 0 0 0 1.2840 2.0228 0.3313 C 0 0 0 0 0 0 2.5276 1.3699 0.2396 C 0 0 0 0 0 0 1.2415 3.3092 0.8180 O 0 0 0 0 0 0 0.0301 4.0019 0.5398 C 0 0 0 0 0 0 -1.1652 3.0939 0.8683 C 0 0 0 0 0 0 -1.1340 1.9431 0.0310 O 0 0 0 0 0 0 2.7546 -3.9164 -1.9663 O 0 0 0 0 0 0 0.2302 -5.2264 -1.6556 C 0 0 0 0 0 0 -0.0025 -6.7816 0.7501 O 0 0 0 0 0 0 4.7506 -4.6656 2.7883 H 0 0 0 0 0 0 4.1089 -6.2380 3.2464 H 0 0 0 0 0 0 5.3582 -6.1367 2.0105 H 0 0 0 0 0 0 2.0145 -6.7983 2.3794 H 0 0 0 0 0 0 5.8010 -4.6235 0.0019 H 0 0 0 0 0 0 3.0677 -2.3816 0.0830 H 0 0 0 0 0 0 1.4760 -1.5959 -1.1151 H 0 0 0 0 0 0 -0.7092 -0.4611 -0.9182 H 0 0 0 0 0 0 3.4243 1.8886 0.5489 H 0 0 0 0 0 0 -0.0041 4.9094 1.1427 H 0 0 0 0 0 0 0.0097 4.3076 -0.5073 H 0 0 0 0 0 0 -1.1451 2.7904 1.9160 H 0 0 0 0 0 0 -2.1027 3.6250 0.7034 H 0 0 0 0 0 0 3.6233 -3.5381 -2.0376 H 0 0 0 0 0 0 -0.7342 -5.0759 -1.1709 H 0 0 0 0 0 0 0.3680 -4.3940 -2.3451 H 0 0 0 0 0 0 0.1879 -6.1435 -2.2430 H 0 0 0 0 0 0 -0.6128 -6.7117 0.0329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 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 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03868707 > 29.2861 > 9.64141e-05 > 1 > ZINC03868707-749 $$$$ ZINC03869013 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 10.8480 -2.1770 -0.1027 C 0 0 0 0 0 0 9.3346 -2.1160 -0.0848 C 0 0 0 0 0 0 8.5783 -3.3056 -0.0658 C 0 0 0 0 0 0 7.1713 -3.2472 -0.0521 C 0 0 0 0 0 0 6.5116 -2.0031 -0.0587 C 0 0 0 0 0 0 7.2678 -0.8114 -0.0801 C 0 0 0 0 0 0 8.6754 -0.8696 -0.0937 C 0 0 0 0 0 0 4.7423 -1.9828 -0.0410 S 0 0 0 0 0 0 4.1819 -0.2600 -0.0413 C 0 0 0 0 0 0 2.6518 -0.1870 -0.0211 C 0 0 0 0 0 0 2.1711 1.1831 -0.0209 N 0 0 0 0 0 0 0.9101 1.7374 -0.0067 C 0 0 0 0 0 0 -0.1864 0.9638 0.0112 N 0 0 0 0 0 0 -0.2445 -0.0439 0.0164 H 0 0 0 0 0 0 -1.2522 1.8387 0.0213 C 0 0 0 0 0 0 -0.7385 3.0851 0.0091 C 0 0 0 0 0 0 0.6583 3.0459 -0.0092 N 0 0 0 0 0 0 -1.6448 4.1715 0.0162 N 0 0 0 0 0 0 -3.0007 3.9527 0.0351 C 0 0 0 0 0 0 -3.7843 4.9070 0.0412 O 0 0 0 0 0 0 -3.4675 2.6516 0.0470 N 0 0 0 0 0 0 -2.6705 1.5435 0.0413 C 0 0 0 0 0 0 -3.0562 0.3728 0.0516 O 0 0 0 0 0 0 -4.9306 2.4642 0.0671 C 0 0 0 0 0 0 -1.1168 5.5378 0.0032 C 0 0 0 0 0 0 11.2113 -2.2039 -1.1303 H 0 0 0 0 0 0 11.2795 -1.3063 0.3920 H 0 0 0 0 0 0 11.2083 -3.0679 0.4125 H 0 0 0 0 0 0 9.0713 -4.2670 -0.0621 H 0 0 0 0 0 0 6.5952 -4.1608 -0.0370 H 0 0 0 0 0 0 6.7905 0.1549 -0.0869 H 0 0 0 0 0 0 9.2462 0.0476 -0.1117 H 0 0 0 0 0 0 4.5728 0.2355 -0.9309 H 0 0 0 0 0 0 4.5965 0.2435 0.8330 H 0 0 0 0 0 0 2.2678 -0.6968 0.8635 H 0 0 0 0 0 0 2.2443 -0.7048 -0.8905 H 0 0 0 0 0 0 2.8928 1.8902 -0.0334 H 0 0 0 0 0 0 -5.3837 2.9284 -0.8103 H 0 0 0 0 0 0 -5.2532 1.4221 0.0760 H 0 0 0 0 0 0 -5.3605 2.9362 0.9520 H 0 0 0 0 0 0 -1.4711 6.0749 -0.8775 H 0 0 0 0 0 0 -1.4478 6.0826 0.8883 H 0 0 0 0 0 0 -0.0271 5.5637 -0.0113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 25 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 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03869013 > -27.7349 > 8.48764e-05 > 1 > ZINC03869013-750 $$$$ ZINC03869013 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 10.7578 -2.4119 0.1430 C 0 0 0 0 0 0 9.2570 -2.2480 0.0153 C 0 0 0 0 0 0 8.4040 -3.3454 0.2504 C 0 0 0 0 0 0 7.0093 -3.1949 0.1261 C 0 0 0 0 0 0 6.4599 -1.9487 -0.2313 C 0 0 0 0 0 0 7.3126 -0.8507 -0.4732 C 0 0 0 0 0 0 8.7079 -1.0016 -0.3495 C 0 0 0 0 0 0 4.7033 -1.8035 -0.3761 S 0 0 0 0 0 0 4.2675 -0.0509 -0.2728 C 0 0 0 0 0 0 2.7447 0.1124 -0.2165 C 0 0 0 0 0 0 2.3352 1.5082 -0.1213 N 0 0 0 0 0 0 1.0674 1.9041 -0.0667 C 0 0 0 0 0 0 0.0083 1.0854 -0.0977 N 0 0 0 0 0 0 0.0206 0.0702 -0.1657 H 0 0 0 0 0 0 -1.1151 1.8527 -0.0213 C 0 0 0 0 0 0 -0.7466 3.1428 0.0566 C 0 0 0 0 0 0 -1.7238 4.1633 0.1468 N 0 0 0 0 0 0 -3.0553 3.8356 0.1547 C 0 0 0 0 0 0 -3.8995 4.7285 0.2333 O 0 0 0 0 0 0 -3.4210 2.5082 0.0742 N 0 0 0 0 0 0 -2.5497 1.4614 -0.0152 C 0 0 0 0 0 0 -2.8472 0.2734 -0.0878 O 0 0 0 0 0 0 -4.8675 2.2121 0.0869 C 0 0 0 0 0 0 -1.3208 5.5704 0.2318 C 0 0 0 0 0 0 11.1838 -2.7334 -0.8078 H 0 0 0 0 0 0 11.2315 -1.4732 0.4317 H 0 0 0 0 0 0 11.0052 -3.1581 0.8988 H 0 0 0 0 0 0 8.8140 -4.3072 0.5241 H 0 0 0 0 0 0 6.3603 -4.0395 0.3059 H 0 0 0 0 0 0 6.9177 0.1091 -0.7628 H 0 0 0 0 0 0 9.3561 -0.1584 -0.5404 H 0 0 0 0 0 0 4.6754 0.4642 -1.1430 H 0 0 0 0 0 0 4.7353 0.3698 0.6184 H 0 0 0 0 0 0 2.3526 -0.4365 0.6418 H 0 0 0 0 0 0 2.2990 -0.3345 -1.1072 H 0 0 0 0 0 0 3.1111 2.1578 -0.0927 H 0 0 0 0 0 0 -5.3674 2.6997 -0.7522 H 0 0 0 0 0 0 -5.1147 1.1507 0.0214 H 0 0 0 0 0 0 -5.3279 2.5820 1.0050 H 0 0 0 0 0 0 -1.7359 6.1370 -0.6041 H 0 0 0 0 0 0 -1.6966 6.0195 1.1532 H 0 0 0 0 0 0 -0.2406 5.7070 0.2168 H 0 0 0 0 0 0 0.6295 3.1748 0.0279 N 0 3 0 0 0 0 1.2275 3.9898 0.0691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 43 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 24 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 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03869013 > 4.9098 > 0.000135113 > 1 > ZINC03869013-751 $$$$ ZINC03885471 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.6961 5.0585 -2.4565 C 0 0 0 0 0 0 1.2298 5.4230 -3.7343 C 0 0 0 0 0 0 1.9094 4.9838 -4.8850 C 0 0 0 0 0 0 3.0604 4.1849 -4.7569 C 0 0 0 0 0 0 3.5272 3.8200 -3.4793 C 0 0 0 0 0 0 2.8433 4.2439 -2.3199 C 0 0 0 0 0 0 3.3097 3.8619 -1.1175 N 0 0 0 0 0 0 2.5230 3.8704 0.4196 S 0 0 0 0 0 0 2.2312 5.2864 0.6945 O 0 0 0 0 0 0 3.4115 3.1129 1.3126 O 0 0 0 0 0 0 0.9784 2.9733 0.1477 C 0 0 0 0 0 0 -0.2066 3.6788 0.4432 C 0 0 0 0 0 0 -1.4625 3.0902 0.2171 C 0 0 0 0 0 0 -1.5406 1.7888 -0.3087 C 0 0 0 0 0 0 -0.3632 1.0783 -0.6044 C 0 0 0 0 0 0 0.9092 1.6521 -0.3816 C 0 0 0 0 0 0 1.9996 0.9102 -0.6829 N 0 0 0 0 0 0 2.1549 0.3041 -2.0061 C 0 0 0 0 0 0 3.6359 0.1200 -2.3761 C 0 0 0 0 0 0 4.3896 -0.6568 -1.2892 C 0 0 0 0 0 0 4.1994 0.0366 0.0660 C 0 0 0 0 0 0 2.7073 0.2094 0.3898 C 0 0 0 0 0 0 -2.5835 3.7675 0.4965 N 0 0 0 0 0 0 1.3360 5.4267 -6.4495 Cl 0 0 0 0 0 0 1.1622 5.4215 -1.5914 H 0 0 0 0 0 0 0.3517 6.0441 -3.8315 H 0 0 0 0 0 0 3.5864 3.8552 -5.6405 H 0 0 0 0 0 0 4.4173 3.2138 -3.4024 H 0 0 0 0 0 0 4.0706 3.2033 -1.1247 H 0 0 0 0 0 0 -0.1380 4.6808 0.8393 H 0 0 0 0 0 0 -2.4982 1.3223 -0.4889 H 0 0 0 0 0 0 -0.4451 0.0765 -0.9985 H 0 0 0 0 0 0 1.6495 -0.6629 -2.0175 H 0 0 0 0 0 0 1.6644 0.9249 -2.7581 H 0 0 0 0 0 0 4.1018 1.0949 -2.5095 H 0 0 0 0 0 0 3.7194 -0.3956 -3.3334 H 0 0 0 0 0 0 5.4497 -0.7242 -1.5350 H 0 0 0 0 0 0 4.0121 -1.6787 -1.2363 H 0 0 0 0 0 0 4.6859 1.0127 0.0560 H 0 0 0 0 0 0 4.6854 -0.5386 0.8548 H 0 0 0 0 0 0 2.5917 0.7366 1.3379 H 0 0 0 0 0 0 2.2463 -0.7693 0.5307 H 0 0 0 0 0 0 -2.5589 4.6719 0.9480 H 0 0 0 0 0 0 -3.4960 3.3411 0.4142 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 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 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 30 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC03885471 > 10.1161 > 0.000116135 > 1 > ZINC03885471-752 $$$$ ZINC03885471 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.9109 3.8771 -3.8359 C 0 0 0 0 0 0 0.9675 4.5256 -4.6563 C 0 0 0 0 0 0 0.7831 5.9177 -4.5550 C 0 0 0 0 0 0 1.5562 6.6663 -3.6476 C 0 0 0 0 0 0 2.5025 6.0215 -2.8278 C 0 0 0 0 0 0 2.6698 4.6234 -2.9104 C 0 0 0 0 0 0 3.5264 3.9986 -2.0905 N 0 0 0 0 0 0 3.2469 3.6686 -0.4304 S 0 0 0 0 0 0 3.2883 4.9609 0.2586 O 0 0 0 0 0 0 4.1478 2.5586 -0.0904 O 0 0 0 0 0 0 1.5639 3.0620 -0.3976 C 0 0 0 0 0 0 0.5296 4.0237 -0.3777 C 0 0 0 0 0 0 -0.8118 3.5980 -0.3666 C 0 0 0 0 0 0 -1.1259 2.2202 -0.3793 C 0 0 0 0 0 0 -0.0891 1.2575 -0.3942 C 0 0 0 0 0 0 1.2645 1.6742 -0.3973 C 0 0 0 0 0 0 2.5565 -0.0909 -1.6837 C 0 0 0 0 0 0 3.8594 -0.9096 -1.6846 C 0 0 0 0 0 0 3.9103 -1.8728 -0.4894 C 0 0 0 0 0 0 3.6852 -1.1089 0.8238 C 0 0 0 0 0 0 2.3848 -0.2876 0.7727 C 0 0 0 0 0 0 -0.4093 6.6971 -5.5210 Cl 0 0 0 0 0 0 2.0563 2.8121 -3.9415 H 0 0 0 0 0 0 0.3903 3.9632 -5.3773 H 0 0 0 0 0 0 1.4257 7.7383 -3.5872 H 0 0 0 0 0 0 3.0887 6.6114 -2.1347 H 0 0 0 0 0 0 4.4618 4.3812 -2.1818 H 0 0 0 0 0 0 0.7891 5.0746 -0.3754 H 0 0 0 0 0 0 -2.1555 1.8845 -0.3755 H 0 0 0 0 0 0 -0.3484 0.2063 -0.4001 H 0 0 0 0 0 0 1.7028 -0.7485 -1.8578 H 0 0 0 0 0 0 2.5796 0.6241 -2.5079 H 0 0 0 0 0 0 4.7230 -0.2417 -1.6544 H 0 0 0 0 0 0 3.9489 -1.4727 -2.6159 H 0 0 0 0 0 0 4.8726 -2.3888 -0.4634 H 0 0 0 0 0 0 3.1541 -2.6521 -0.6037 H 0 0 0 0 0 0 4.5366 -0.4530 1.0183 H 0 0 0 0 0 0 3.6527 -1.8120 1.6587 H 0 0 0 0 0 0 2.2843 0.2875 1.6948 H 0 0 0 0 0 0 1.5261 -0.9593 0.7224 H 0 0 0 0 0 0 -1.6577 5.4444 0.1754 H 0 0 0 0 0 0 -2.7569 4.2503 0.0887 H 0 0 0 0 0 0 2.3866 0.6326 -0.3962 N 0 3 0 0 0 0 3.2713 1.1364 -0.2844 H 0 0 0 0 0 0 -1.9202 4.6175 -0.3459 N 0 3 0 0 0 0 -2.1708 4.9153 -1.2806 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 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 28 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 43 1 0 0 0 41 45 1 0 0 0 42 45 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 M CHG 2 43 1 45 1 M END > ZINC03885471 > 56.0318 > 4.38541e-05 > 1 > ZINC03885471-753 $$$$ ZINC03885471 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.7721 5.0707 -2.5862 C 0 0 0 0 0 0 1.3735 5.4241 -3.8899 C 0 0 0 0 0 0 2.0916 4.9469 -5.0014 C 0 0 0 0 0 0 3.2183 4.1273 -4.8082 C 0 0 0 0 0 0 3.6205 3.7775 -3.5047 C 0 0 0 0 0 0 2.8924 4.2322 -2.3844 C 0 0 0 0 0 0 3.2948 3.8606 -1.1556 N 0 0 0 0 0 0 2.4551 3.9042 0.3509 S 0 0 0 0 0 0 2.1019 5.3155 0.5686 O 0 0 0 0 0 0 3.3058 3.1939 1.3130 O 0 0 0 0 0 0 0.9314 2.9792 0.0764 C 0 0 0 0 0 0 -0.2565 3.6802 0.3720 C 0 0 0 0 0 0 -1.4970 3.0610 0.1660 C 0 0 0 0 0 0 -1.5839 1.7523 -0.3398 C 0 0 0 0 0 0 -0.3984 1.0528 -0.6326 C 0 0 0 0 0 0 0.8701 1.6451 -0.4243 C 0 0 0 0 0 0 1.9608 0.9032 -0.7015 N 0 0 0 0 0 0 2.1268 0.2389 -1.9977 C 0 0 0 0 0 0 3.6094 0.0945 -2.3784 C 0 0 0 0 0 0 4.4082 -0.5973 -1.2671 C 0 0 0 0 0 0 4.2020 0.1472 0.0577 C 0 0 0 0 0 0 2.7070 0.2681 0.3888 C 0 0 0 0 0 0 1.5904 5.3695 -6.5948 Cl 0 0 0 0 0 0 1.2205 5.4760 -1.7533 H 0 0 0 0 0 0 0.5244 6.0735 -4.0437 H 0 0 0 0 0 0 3.7779 3.7730 -5.6620 H 0 0 0 0 0 0 4.4977 3.1595 -3.3808 H 0 0 0 0 0 0 4.1259 3.2912 -1.1090 H 0 0 0 0 0 0 -0.1971 4.6871 0.7583 H 0 0 0 0 0 0 -2.5366 1.2673 -0.5021 H 0 0 0 0 0 0 -0.4641 0.0398 -1.0063 H 0 0 0 0 0 0 1.6641 -0.7486 -1.9567 H 0 0 0 0 0 0 1.6067 0.7988 -2.7769 H 0 0 0 0 0 0 4.0364 1.0773 -2.5673 H 0 0 0 0 0 0 3.7032 -0.4650 -3.3101 H 0 0 0 0 0 0 5.4678 -0.6293 -1.5233 H 0 0 0 0 0 0 4.0796 -1.6324 -1.1642 H 0 0 0 0 0 0 4.6491 1.1403 0.0007 H 0 0 0 0 0 0 4.7201 -0.3739 0.8638 H 0 0 0 0 0 0 2.5786 0.8139 1.3241 H 0 0 0 0 0 0 2.2939 -0.7268 0.5631 H 0 0 0 0 0 0 -2.5529 4.7308 0.8480 H 0 0 0 0 0 0 -3.2942 3.3186 1.1949 H 0 0 0 0 0 0 -2.7580 3.8077 0.4913 N 0 3 0 0 0 0 -3.3369 3.9148 -0.3303 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 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 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 29 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 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 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 42 44 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03885471 > 4.24332 > 0.000113633 > 1 > ZINC03885471-754 $$$$ ZINC03885471 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.7207 3.9572 -3.6398 C 0 0 0 0 0 0 0.7812 4.6242 -4.4497 C 0 0 0 0 0 0 0.7787 6.0303 -4.5159 C 0 0 0 0 0 0 1.7203 6.7706 -3.7764 C 0 0 0 0 0 0 2.6613 6.1066 -2.9657 C 0 0 0 0 0 0 2.6570 4.6984 -2.8881 C 0 0 0 0 0 0 3.5408 4.0702 -2.0983 N 0 0 0 0 0 0 3.2889 3.6522 -0.4510 S 0 0 0 0 0 0 3.3979 4.9069 0.2989 O 0 0 0 0 0 0 4.2007 2.5234 -0.2048 O 0 0 0 0 0 0 1.5979 3.0520 -0.3909 C 0 0 0 0 0 0 0.5605 4.0030 -0.3713 C 0 0 0 0 0 0 -0.7808 3.5767 -0.3652 C 0 0 0 0 0 0 -1.0873 2.2005 -0.3679 C 0 0 0 0 0 0 -0.0558 1.2413 -0.3744 C 0 0 0 0 0 0 1.2907 1.6684 -0.3834 C 0 0 0 0 0 0 2.5208 -0.1283 -1.6531 C 0 0 0 0 0 0 3.8087 -0.9707 -1.6669 C 0 0 0 0 0 0 3.8783 -1.8979 -0.4439 C 0 0 0 0 0 0 3.7080 -1.0891 0.8512 C 0 0 0 0 0 0 2.4212 -0.2458 0.8139 C 0 0 0 0 0 0 -1.7679 4.4776 -0.3641 N 0 0 0 0 0 0 -0.3780 6.8426 -5.5008 Cl 0 0 0 0 0 0 1.7150 2.8787 -3.6100 H 0 0 0 0 0 0 0.0605 4.0630 -5.0268 H 0 0 0 0 0 0 1.7170 7.8500 -3.8317 H 0 0 0 0 0 0 3.3700 6.6922 -2.3960 H 0 0 0 0 0 0 4.4447 4.5207 -2.1515 H 0 0 0 0 0 0 0.8097 5.0557 -0.3757 H 0 0 0 0 0 0 -2.1186 1.8725 -0.3634 H 0 0 0 0 0 0 -0.3182 0.1929 -0.3731 H 0 0 0 0 0 0 1.6495 -0.7727 -1.7834 H 0 0 0 0 0 0 2.5296 0.5657 -2.4955 H 0 0 0 0 0 0 4.6823 -0.3155 -1.6815 H 0 0 0 0 0 0 3.8600 -1.5614 -2.5834 H 0 0 0 0 0 0 4.8304 -2.4323 -0.4308 H 0 0 0 0 0 0 3.1021 -2.6628 -0.5107 H 0 0 0 0 0 0 4.5746 -0.4407 0.9971 H 0 0 0 0 0 0 3.6888 -1.7631 1.7097 H 0 0 0 0 0 0 2.3578 0.3653 1.7162 H 0 0 0 0 0 0 1.5476 -0.8998 0.8136 H 0 0 0 0 0 0 -1.5958 5.4750 -0.3250 H 0 0 0 0 0 0 -2.7448 4.2134 -0.3288 H 0 0 0 0 0 0 2.4011 0.6328 -0.3839 N 0 3 0 0 0 0 3.2833 1.1468 -0.3166 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 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 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 29 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 44 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03885471 > 0.0237168 > 6.68252e-05 > 1 > ZINC03885471-755 $$$$ ZINC03885475 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.1639 1.0827 -3.2459 C 0 0 0 0 0 0 -3.3642 1.3110 -4.3823 C 0 0 0 0 0 0 -2.5958 2.4877 -4.4746 C 0 0 0 0 0 0 -2.6226 3.4342 -3.4322 C 0 0 0 0 0 0 -3.4174 3.2048 -2.2873 C 0 0 0 0 0 0 -4.1923 2.0276 -2.2019 C 0 0 0 0 0 0 -3.4212 4.1142 -1.2983 N 0 0 0 0 0 0 -3.2892 3.8269 0.3890 S 0 0 0 0 0 0 -4.5619 3.2158 0.7991 O 0 0 0 0 0 0 -2.8260 5.1024 0.9518 O 0 0 0 0 0 0 -1.9730 2.6230 0.4908 C 0 0 0 0 0 0 -2.2747 1.2651 0.7103 C 0 0 0 0 0 0 -1.2299 0.3213 0.7546 C 0 0 0 0 0 0 0.1076 0.7347 0.5792 C 0 0 0 0 0 0 0.3955 2.1036 0.3456 C 0 0 0 0 0 0 -0.6449 3.0500 0.3092 C 0 0 0 0 0 0 1.6643 2.4848 0.1400 N 0 0 0 0 0 0 1.1024 -0.1771 0.6425 N 0 0 0 0 0 0 1.2718 -1.1317 -0.4533 C 0 0 0 0 0 0 1.8943 -2.4842 -0.0618 C 0 0 0 0 0 0 1.1593 -3.2065 1.0807 C 0 0 0 0 0 0 1.6460 -2.7767 2.4740 C 0 0 0 0 0 0 1.3286 -1.3177 2.8361 C 0 0 0 0 0 0 1.9143 -0.2936 1.8515 C 0 0 0 0 0 0 -1.6632 4.8667 -3.5592 Cl 0 0 0 0 0 0 -4.7609 0.1845 -3.1751 H 0 0 0 0 0 0 -3.3427 0.5867 -5.1842 H 0 0 0 0 0 0 -1.9823 2.6667 -5.3453 H 0 0 0 0 0 0 -4.8207 1.8454 -1.3417 H 0 0 0 0 0 0 -2.9837 4.9868 -1.5543 H 0 0 0 0 0 0 -3.3014 0.9564 0.8423 H 0 0 0 0 0 0 -1.4517 -0.7207 0.9321 H 0 0 0 0 0 0 -0.4460 4.0955 0.1255 H 0 0 0 0 0 0 2.3106 1.7195 0.2924 H 0 0 0 0 0 0 1.9681 3.3766 0.4988 H 0 0 0 0 0 0 0.3013 -1.3157 -0.9169 H 0 0 0 0 0 0 1.8842 -0.6612 -1.2239 H 0 0 0 0 0 0 2.9521 -2.3693 0.1767 H 0 0 0 0 0 0 1.8695 -3.1217 -0.9464 H 0 0 0 0 0 0 1.3340 -4.2783 0.9801 H 0 0 0 0 0 0 0.0813 -3.0675 0.9894 H 0 0 0 0 0 0 2.7211 -2.9442 2.5504 H 0 0 0 0 0 0 1.1912 -3.4267 3.2223 H 0 0 0 0 0 0 1.7427 -1.1199 3.8254 H 0 0 0 0 0 0 0.2518 -1.1757 2.9340 H 0 0 0 0 0 0 2.9482 -0.5360 1.6030 H 0 0 0 0 0 0 1.9481 0.6803 2.3427 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC03885475 > -24.8442 > 0.000131482 > 1 > ZINC03885475-756 $$$$ ZINC03885631 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -7.6186 -2.0493 2.5954 C 0 0 0 0 0 0 -6.2763 -1.7555 1.9240 C 0 0 0 0 0 0 -5.6297 -0.7264 2.6575 O 0 0 0 0 0 0 -4.3944 -0.2879 2.2308 C 0 0 0 0 0 0 -3.7166 -0.8058 1.0996 C 0 0 0 0 0 0 -2.4567 -0.2998 0.7272 C 0 0 0 0 0 0 -1.8518 0.7355 1.4709 C 0 0 0 0 0 0 -2.5179 1.2423 2.6046 C 0 0 0 0 0 0 -3.7783 0.7382 2.9781 C 0 0 0 0 0 0 -4.7031 1.5087 4.6018 Br 0 0 0 0 0 0 -0.6536 1.2455 1.1311 N 0 0 0 0 0 0 0.1120 1.3146 -0.4134 S 0 0 0 0 0 0 0.4544 -0.0770 -0.7420 O 0 0 0 0 0 0 1.1563 2.3373 -0.2638 O 0 0 0 0 0 0 -1.1840 1.9095 -1.5169 C 0 0 0 0 0 0 -1.6922 0.9955 -2.4627 C 0 0 0 0 0 0 -2.7249 1.3799 -3.3362 C 0 0 0 0 0 0 -3.2511 2.6834 -3.2665 C 0 0 0 0 0 0 -2.7435 3.6015 -2.3277 C 0 0 0 0 0 0 -1.7080 3.2278 -1.4431 C 0 0 0 0 0 0 -1.1927 4.2538 -0.4475 C 0 0 0 0 0 0 -3.2102 0.5079 -4.2306 N 0 0 0 0 0 0 -8.2503 -1.1608 2.6088 H 0 0 0 0 0 0 -8.1567 -2.8366 2.0677 H 0 0 0 0 0 0 -7.4756 -2.3727 3.6267 H 0 0 0 0 0 0 -6.4432 -1.4422 0.8921 H 0 0 0 0 0 0 -5.6653 -2.6594 1.9147 H 0 0 0 0 0 0 -4.1394 -1.5960 0.4990 H 0 0 0 0 0 0 -1.9598 -0.7284 -0.1308 H 0 0 0 0 0 0 -2.0793 2.0295 3.1991 H 0 0 0 0 0 0 -0.1910 1.8253 1.8119 H 0 0 0 0 0 0 -1.2826 -0.0028 -2.5047 H 0 0 0 0 0 0 -4.0464 2.9921 -3.9299 H 0 0 0 0 0 0 -3.1588 4.5982 -2.2925 H 0 0 0 0 0 0 -0.1665 4.5349 -0.6863 H 0 0 0 0 0 0 -1.7953 5.1622 -0.4649 H 0 0 0 0 0 0 -1.2193 3.8641 0.5692 H 0 0 0 0 0 0 -2.7343 -0.3653 -4.4110 H 0 0 0 0 0 0 -3.8400 0.8155 -4.9583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03885631 > -6.73251 > 7.44562e-05 > 1 > ZINC03885631-757 $$$$ ZINC03889130 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.2734 3.4553 3.7919 C 0 0 0 0 0 0 5.0228 4.9206 4.0193 C 0 0 0 0 0 0 3.7791 5.6340 4.0035 C 0 0 0 0 0 0 4.1963 6.9113 4.2631 C 0 0 0 0 0 0 5.5670 6.9480 4.4132 N 0 0 0 0 0 0 6.0656 5.7017 4.2880 N 0 0 0 0 0 0 6.4222 8.0440 4.6774 C 0 0 0 0 0 0 6.2389 9.2744 4.0073 C 0 0 0 0 0 0 7.0872 10.3648 4.2841 C 0 0 0 0 0 0 8.1248 10.2295 5.2269 C 0 0 0 0 0 0 8.3202 9.0010 5.8873 C 0 0 0 0 0 0 7.4732 7.9098 5.6105 C 0 0 0 0 0 0 3.4193 8.0261 4.3766 O 0 0 0 0 0 0 2.4205 5.1188 3.7488 C 0 0 0 0 0 0 2.3126 4.0470 3.0403 N 0 0 0 0 0 0 1.1125 3.5580 2.7587 N 0 0 0 0 0 0 0.9295 2.3766 2.0628 C 0 0 0 0 0 0 1.8523 1.5908 1.6298 N 0 0 0 0 0 0 1.2828 0.5056 0.9816 C 0 0 0 0 0 0 1.9077 -0.4152 0.4583 O 0 0 0 0 0 0 -0.2596 0.5079 0.9440 C 0 0 1 0 0 0 -0.6156 -0.3548 1.5075 H 0 0 0 0 0 0 -0.7861 1.9949 1.7929 S 0 0 0 0 0 0 -0.8044 0.4592 -0.4918 C 0 0 0 0 0 0 1.2186 5.8306 4.3324 C 0 0 0 0 0 0 5.0695 3.1830 2.7561 H 0 0 0 0 0 0 6.3060 3.1815 4.0095 H 0 0 0 0 0 0 4.6284 2.8454 4.4241 H 0 0 0 0 0 0 5.4649 9.3820 3.2609 H 0 0 0 0 0 0 6.9496 11.3028 3.7653 H 0 0 0 0 0 0 8.7786 11.0644 5.4358 H 0 0 0 0 0 0 9.1224 8.8919 6.6028 H 0 0 0 0 0 0 7.6274 6.9654 6.1133 H 0 0 0 0 0 0 3.9799 8.7135 4.7043 H 0 0 0 0 0 0 0.3023 4.0824 3.0519 H 0 0 0 0 0 0 -0.5028 -0.4598 -0.9957 H 0 0 0 0 0 0 -1.8936 0.4973 -0.4984 H 0 0 0 0 0 0 -0.4365 1.2985 -1.0833 H 0 0 0 0 0 0 0.4949 5.1320 4.7521 H 0 0 0 0 0 0 1.5071 6.4896 5.1503 H 0 0 0 0 0 0 0.7243 6.4387 3.5748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03889130 > 21_S_23_19_24_22 > 10.2025 > 6.89147e-05 > 1 > 21_S_23_19_24_22 > 21_S_23_19_24_22 > ZINC03889130-758 $$$$ ZINC03889755 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.2879 -2.6678 1.7274 C 0 0 0 0 0 0 -2.6239 -1.8731 0.4479 C 0 0 0 0 0 0 -3.7237 -0.8544 0.7984 C 0 0 0 0 0 0 -3.1699 -2.7984 -0.6600 C 0 0 0 0 0 0 -1.4743 -1.0798 -0.0202 N 0 0 0 0 0 0 -0.2435 -1.4703 -0.4536 C 0 0 0 0 0 0 0.3892 -2.9989 -0.6037 S 0 0 0 0 0 0 0.5202 -0.4057 -0.7939 N 0 0 0 0 0 0 0.1563 0.9079 -0.7313 N 0 0 0 0 0 0 0.9883 1.8280 -1.0891 C 0 0 0 0 0 0 2.3461 1.6747 -1.5824 C 0 0 0 0 0 0 3.2512 2.6244 -1.9688 C 0 0 0 0 0 0 4.4264 1.9251 -2.3648 C 0 0 0 0 0 0 4.1635 0.5942 -2.1949 C 0 0 0 0 0 0 2.8976 0.4336 -1.7183 O 0 0 0 0 0 0 4.9490 -0.6169 -2.4189 C 0 0 0 0 0 0 6.2702 -0.5343 -2.9118 C 0 0 0 0 0 0 7.0309 -1.6997 -3.1292 C 0 0 0 0 0 0 6.4894 -2.9767 -2.8592 C 0 0 0 0 0 0 5.1682 -3.0597 -2.3662 C 0 0 0 0 0 0 4.4073 -1.8949 -2.1488 C 0 0 0 0 0 0 7.2886 -4.1977 -3.0877 N 0 3 0 0 0 0 6.7758 -5.2845 -2.8387 O 0 0 0 0 0 0 8.4317 -4.0704 -3.5173 O 0 5 0 0 0 0 -1.8529 -2.0263 2.4943 H 0 0 0 0 0 0 -3.1814 -3.1265 2.1520 H 0 0 0 0 0 0 -1.5843 -3.4781 1.5411 H 0 0 0 0 0 0 -4.0095 -0.2573 -0.0687 H 0 0 0 0 0 0 -4.6255 -1.3513 1.1587 H 0 0 0 0 0 0 -3.4000 -0.1671 1.5813 H 0 0 0 0 0 0 -2.4853 -3.6115 -0.8977 H 0 0 0 0 0 0 -4.1084 -3.2637 -0.3573 H 0 0 0 0 0 0 -3.3591 -2.2494 -1.5829 H 0 0 0 0 0 0 -1.6026 -0.0783 -0.0276 H 0 0 0 0 0 0 1.4574 -0.5922 -1.1300 H 0 0 0 0 0 0 0.6475 2.8616 -1.0197 H 0 0 0 0 0 0 3.0897 3.6928 -1.9675 H 0 0 0 0 0 0 5.3529 2.3414 -2.7300 H 0 0 0 0 0 0 6.7182 0.4246 -3.1299 H 0 0 0 0 0 0 8.0396 -1.6125 -3.5069 H 0 0 0 0 0 0 4.7305 -4.0247 -2.1516 H 0 0 0 0 0 0 3.4002 -2.0050 -1.7704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03889755 > 11.5715 > 0.000125473 > 1 > ZINC03889755-759 $$$$ ZINC03890316 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.6940 -0.0909 -1.3381 C 0 0 0 0 0 0 -4.8436 1.1641 -0.6937 O 0 0 0 0 0 0 -3.7142 1.8037 -0.2248 C 0 0 0 0 0 0 -2.4061 1.2677 -0.3157 C 0 0 0 0 0 0 -1.2927 1.9735 0.1874 C 0 0 0 0 0 0 -1.4941 3.2313 0.7961 C 0 0 0 0 0 0 -2.7887 3.7944 0.8836 C 0 0 0 0 0 0 -3.8833 3.0682 0.3784 C 0 0 0 0 0 0 -5.1200 3.6297 0.4871 O 0 0 0 0 0 0 -3.0660 5.0246 1.4452 O 0 0 0 0 0 0 -1.9695 5.8784 1.7406 C 0 0 0 0 0 0 0.0420 1.3576 0.0589 C 0 0 0 0 0 0 1.2333 1.9182 -0.2517 C 0 0 0 0 0 0 1.5393 3.2766 -0.6581 C 0 0 0 0 0 0 0.7809 4.2340 -0.8124 O 0 0 0 0 0 0 2.8731 3.2766 -0.8624 N 0 0 0 0 0 0 3.4089 2.0587 -0.6362 C 0 0 0 0 0 0 4.5876 1.7289 -0.7278 O 0 0 0 0 0 0 2.4259 1.2398 -0.2793 N 0 0 0 0 0 0 3.6266 4.4210 -1.2762 C 0 0 0 0 0 0 3.4628 5.6664 -0.6215 C 0 0 0 0 0 0 4.2038 6.7927 -1.0288 C 0 0 0 0 0 0 5.1178 6.6884 -2.0941 C 0 0 0 0 0 0 5.2904 5.4572 -2.7526 C 0 0 0 0 0 0 4.5498 4.3303 -2.3470 C 0 0 0 0 0 0 6.4083 5.3296 -4.0597 Cl 0 0 0 0 0 0 -4.0654 -0.0110 -2.2259 H 0 0 0 0 0 0 -4.2766 -0.8385 -0.6625 H 0 0 0 0 0 0 -5.6728 -0.4474 -1.6590 H 0 0 0 0 0 0 -2.2361 0.3071 -0.7759 H 0 0 0 0 0 0 -0.6445 3.7554 1.2028 H 0 0 0 0 0 0 -5.0249 4.4743 0.9030 H 0 0 0 0 0 0 -2.3452 6.8511 2.0579 H 0 0 0 0 0 0 -1.3633 5.4787 2.5544 H 0 0 0 0 0 0 -1.3379 6.0385 0.8650 H 0 0 0 0 0 0 0.0562 0.3085 0.3161 H 0 0 0 0 0 0 2.5351 0.2660 -0.0477 H 0 0 0 0 0 0 2.7641 5.7690 0.1968 H 0 0 0 0 0 0 4.0691 7.7385 -0.5244 H 0 0 0 0 0 0 5.6867 7.5513 -2.4088 H 0 0 0 0 0 0 4.7008 3.3956 -2.8673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC03890316 > 36.5833 > 4.49303e-05 > 1 > ZINC03890316-760 $$$$ ZINC03899903 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.0447 1.2751 0.4418 C 0 0 0 0 0 0 1.2451 1.9648 0.6976 C 0 0 0 0 0 0 2.4817 1.3769 0.3650 C 0 0 0 0 0 0 2.5268 0.0881 -0.2184 C 0 0 0 0 0 0 1.3163 -0.5883 -0.4860 C 0 0 0 0 0 0 0.0801 -0.0003 -0.1533 C 0 0 0 0 0 0 3.8339 -0.5479 -0.5934 C 0 0 0 0 0 0 3.9190 -1.3329 -1.5358 O 0 0 0 0 0 0 4.8641 -0.2544 0.2035 N 0 0 0 0 0 0 6.2130 -0.8045 0.1179 C 0 0 2 0 0 0 6.1714 -1.7297 -0.4609 H 0 0 0 0 0 0 6.6054 -1.2077 1.5506 C 0 0 0 0 0 0 6.2437 -0.5172 2.5068 O 0 0 0 0 0 0 7.3325 -2.3225 1.7061 N 0 0 0 0 0 0 7.7128 -2.7498 2.9776 N 0 0 0 0 0 0 7.1918 0.1780 -0.6189 C 0 0 0 0 0 0 7.2952 1.5549 0.1020 C 0 0 0 0 0 0 8.2632 2.4953 -0.6487 C 0 0 0 0 0 0 9.6685 1.8623 -0.6970 C 0 0 0 0 0 0 9.5920 0.5146 -1.4430 C 0 0 0 0 0 0 8.6250 -0.4302 -0.6995 C 0 0 0 0 0 0 9.0883 0.7424 -2.8809 C 0 0 0 0 0 0 7.6857 1.3766 -2.8254 C 0 0 0 0 0 0 7.7527 2.7281 -2.0854 C 0 0 0 0 0 0 6.7186 0.4329 -2.0814 C 0 0 0 0 0 0 -0.9035 1.7269 0.6952 H 0 0 0 0 0 0 1.2168 2.9481 1.1447 H 0 0 0 0 0 0 3.3913 1.9289 0.5532 H 0 0 0 0 0 0 1.3382 -1.5651 -0.9493 H 0 0 0 0 0 0 -0.8405 -0.5275 -0.3583 H 0 0 0 0 0 0 4.6822 0.2909 1.0336 H 0 0 0 0 0 0 7.5926 -2.8847 0.9079 H 0 0 0 0 0 0 8.5809 -2.2852 3.2385 H 0 0 0 0 0 0 7.0008 -2.4328 3.6372 H 0 0 0 0 0 0 6.3142 2.0265 0.1690 H 0 0 0 0 0 0 7.6397 1.4299 1.1293 H 0 0 0 0 0 0 8.3156 3.4509 -0.1254 H 0 0 0 0 0 0 10.0533 1.7167 0.3134 H 0 0 0 0 0 0 10.3683 2.5328 -1.1976 H 0 0 0 0 0 0 10.5849 0.0643 -1.4767 H 0 0 0 0 0 0 9.0280 -0.6145 0.2966 H 0 0 0 0 0 0 8.5975 -1.3970 -1.2040 H 0 0 0 0 0 0 9.7760 1.3904 -3.4262 H 0 0 0 0 0 0 9.0564 -0.2011 -3.4276 H 0 0 0 0 0 0 7.3219 1.5384 -3.8409 H 0 0 0 0 0 0 6.7688 3.1990 -2.0666 H 0 0 0 0 0 0 8.4120 3.4172 -2.6149 H 0 0 0 0 0 0 6.6274 -0.5107 -2.6215 H 0 0 0 0 0 0 5.7260 0.8824 -2.0960 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 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 33 1 0 0 0 15 34 1 0 0 0 16 21 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC03899903 > 10_S_9_12_16_11 > 16.6312 > 6.89445e-05 > 1 > 10_S_9_12_16_11 > 10_S_9_12_16_11 > ZINC03899903-761 $$$$ ZINC03903097 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.2042 12.1733 0.0310 C 0 0 0 0 0 0 2.5893 11.8593 0.0199 O 0 0 0 0 0 0 2.9536 10.5312 0.0157 C 0 0 0 0 0 0 4.3334 10.2491 0.0046 C 0 0 0 0 0 0 4.7998 8.9201 -0.0003 C 0 0 0 0 0 0 3.8883 7.8434 0.0058 C 0 0 0 0 0 0 2.5025 8.1213 0.0169 C 0 0 0 0 0 0 2.0373 9.4511 0.0219 C 0 0 0 0 0 0 4.4003 6.4635 0.0005 C 0 0 0 0 0 0 3.6145 5.4461 0.0056 N 0 0 0 0 0 0 4.1650 4.2382 0.0001 N 0 0 0 0 0 0 3.4062 3.0731 0.0052 C 0 0 0 0 0 0 4.2144 1.9216 -0.0039 N 0 0 0 0 0 0 5.2144 1.9873 -0.0158 H 0 0 0 0 0 0 3.7313 0.6654 -0.0013 C 0 0 0 0 0 0 4.4792 -0.3114 -0.0143 O 0 0 0 0 0 0 2.2462 0.5806 0.0169 C 0 0 0 0 0 0 1.3981 -0.5714 0.0246 C 0 0 0 0 0 0 0.0707 -0.2205 0.0306 C 0 0 0 0 0 0 -0.1536 1.5107 0.0240 S 0 0 0 0 0 0 1.5687 1.7729 0.0204 C 0 0 0 0 0 0 2.1018 3.0454 0.0164 N 0 0 0 0 0 0 -1.0762 -1.1755 0.0352 C 0 0 0 0 0 0 -0.6330 -2.5946 -0.3645 C 0 0 0 0 0 0 0.6893 -2.9899 0.3232 C 0 0 0 0 0 0 1.8395 -2.0113 0.0012 C 0 0 0 0 0 0 1.0808 13.2562 0.0331 H 0 0 0 0 0 0 0.7004 11.7861 -0.8556 H 0 0 0 0 0 0 0.7144 11.7844 0.9248 H 0 0 0 0 0 0 5.0403 11.0659 -0.0001 H 0 0 0 0 0 0 5.8645 8.7379 -0.0088 H 0 0 0 0 0 0 1.7834 7.3135 0.0218 H 0 0 0 0 0 0 0.9704 9.6128 0.0304 H 0 0 0 0 0 0 5.4828 6.3265 -0.0081 H 0 0 0 0 0 0 5.1694 4.1875 -0.0076 H 0 0 0 0 0 0 -1.5089 -1.1973 1.0359 H 0 0 0 0 0 0 -1.8625 -0.8248 -0.6340 H 0 0 0 0 0 0 -1.4209 -3.3135 -0.1381 H 0 0 0 0 0 0 -0.4845 -2.6291 -1.4446 H 0 0 0 0 0 0 0.5243 -2.9922 1.4015 H 0 0 0 0 0 0 0.9772 -4.0070 0.0562 H 0 0 0 0 0 0 2.6593 -2.1751 0.7014 H 0 0 0 0 0 0 2.2389 -2.2431 -0.9867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03903097 > 4.6476 > 6.68272e-05 > 1 > ZINC03903097-762 $$$$ ZINC03903097 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.0340 12.0061 0.0361 C 0 0 0 0 0 0 2.4310 11.7508 0.0238 O 0 0 0 0 0 0 2.8527 10.4399 0.0186 C 0 0 0 0 0 0 4.2433 10.2183 0.0063 C 0 0 0 0 0 0 4.7671 8.9110 0.0002 C 0 0 0 0 0 0 3.9040 7.7953 0.0064 C 0 0 0 0 0 0 2.5073 8.0124 0.0187 C 0 0 0 0 0 0 1.9844 9.3208 0.0248 C 0 0 0 0 0 0 4.4802 6.4409 -0.0002 C 0 0 0 0 0 0 3.7499 5.3817 0.0047 N 0 0 0 0 0 0 4.3900 4.2149 -0.0022 N 0 0 0 0 0 0 3.7673 2.9828 0.0014 C 0 0 0 0 0 0 4.4750 1.8957 -0.0060 N 0 0 0 0 0 0 1.9052 3.8966 0.0166 H 0 0 0 0 0 0 3.8304 0.6446 -0.0030 C 0 0 0 0 0 0 4.4638 -0.4094 -0.0179 O 0 0 0 0 0 0 2.3217 0.6207 0.0179 C 0 0 0 0 0 0 1.4116 -0.4859 0.0280 C 0 0 0 0 0 0 0.0988 -0.0691 0.0335 C 0 0 0 0 0 0 -0.0488 1.6733 0.0248 S 0 0 0 0 0 0 1.6805 1.8231 0.0203 C 0 0 0 0 0 0 2.3840 3.0082 0.0129 N 0 0 0 0 0 0 -1.0910 -0.9712 0.0380 C 0 0 0 0 0 0 -0.7146 -2.4072 -0.3686 C 0 0 0 0 0 0 0.5850 -2.8685 0.3208 C 0 0 0 0 0 0 1.7825 -1.9460 0.0069 C 0 0 0 0 0 0 0.8653 13.0829 0.0389 H 0 0 0 0 0 0 0.5463 11.5986 -0.8504 H 0 0 0 0 0 0 0.5617 11.5965 0.9301 H 0 0 0 0 0 0 4.9145 11.0649 0.0015 H 0 0 0 0 0 0 5.8391 8.7756 -0.0092 H 0 0 0 0 0 0 1.8236 7.1762 0.0236 H 0 0 0 0 0 0 0.9118 9.4382 0.0342 H 0 0 0 0 0 0 5.5689 6.3587 -0.0096 H 0 0 0 0 0 0 5.4011 4.1932 -0.0108 H 0 0 0 0 0 0 -1.5217 -0.9791 1.0399 H 0 0 0 0 0 0 -1.8633 -0.5840 -0.6275 H 0 0 0 0 0 0 -1.5357 -3.0898 -0.1477 H 0 0 0 0 0 0 -0.5645 -2.4444 -1.4485 H 0 0 0 0 0 0 0.4177 -2.8690 1.3987 H 0 0 0 0 0 0 0.8252 -3.8970 0.0496 H 0 0 0 0 0 0 2.5891 -2.1499 0.7123 H 0 0 0 0 0 0 2.1796 -2.1971 -0.9773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 2 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03903097 > -18.9665 > 6.74245e-05 > 1 > ZINC03903097-763 $$$$ ZINC03903097 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.0340 12.0061 0.0361 C 0 0 0 0 0 0 2.4310 11.7508 0.0238 O 0 0 0 0 0 0 2.8527 10.4399 0.0186 C 0 0 0 0 0 0 4.2433 10.2183 0.0063 C 0 0 0 0 0 0 4.7671 8.9110 0.0002 C 0 0 0 0 0 0 3.9040 7.7953 0.0064 C 0 0 0 0 0 0 2.5073 8.0124 0.0187 C 0 0 0 0 0 0 1.9844 9.3208 0.0248 C 0 0 0 0 0 0 4.4802 6.4409 -0.0002 C 0 0 0 0 0 0 3.7499 5.3817 0.0047 N 0 0 0 0 0 0 4.3900 4.2149 -0.0022 N 0 0 0 0 0 0 3.7673 2.9828 0.0014 C 0 0 0 0 0 0 4.4750 1.8957 -0.0060 N 0 0 0 0 0 0 1.9052 3.8966 0.0166 H 0 0 0 0 0 0 3.8304 0.6446 -0.0030 C 0 0 0 0 0 0 4.4638 -0.4094 -0.0179 O 0 0 0 0 0 0 2.3217 0.6207 0.0179 C 0 0 0 0 0 0 1.4116 -0.4859 0.0280 C 0 0 0 0 0 0 0.0988 -0.0691 0.0335 C 0 0 0 0 0 0 -0.0488 1.6733 0.0248 S 0 0 0 0 0 0 1.6805 1.8231 0.0203 C 0 0 0 0 0 0 2.3840 3.0082 0.0129 N 0 0 0 0 0 0 -1.0910 -0.9712 0.0380 C 0 0 0 0 0 0 -0.7146 -2.4072 -0.3686 C 0 0 0 0 0 0 0.5850 -2.8685 0.3208 C 0 0 0 0 0 0 1.7825 -1.9460 0.0069 C 0 0 0 0 0 0 0.8653 13.0829 0.0389 H 0 0 0 0 0 0 0.5463 11.5986 -0.8504 H 0 0 0 0 0 0 0.5617 11.5965 0.9301 H 0 0 0 0 0 0 4.9145 11.0649 0.0015 H 0 0 0 0 0 0 5.8391 8.7756 -0.0092 H 0 0 0 0 0 0 1.8236 7.1762 0.0236 H 0 0 0 0 0 0 0.9118 9.4382 0.0342 H 0 0 0 0 0 0 5.5689 6.3587 -0.0096 H 0 0 0 0 0 0 5.4011 4.1932 -0.0108 H 0 0 0 0 0 0 -1.5217 -0.9791 1.0399 H 0 0 0 0 0 0 -1.8633 -0.5840 -0.6275 H 0 0 0 0 0 0 -1.5357 -3.0898 -0.1477 H 0 0 0 0 0 0 -0.5645 -2.4444 -1.4485 H 0 0 0 0 0 0 0.4177 -2.8690 1.3987 H 0 0 0 0 0 0 0.8252 -3.8970 0.0496 H 0 0 0 0 0 0 2.5891 -2.1499 0.7123 H 0 0 0 0 0 0 2.1796 -2.1971 -0.9773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 2 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03903097 > -18.9665 > 6.74245e-05 > 1 > ZINC03903097-764 $$$$ ZINC03904154 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.8044 5.7344 6.6177 C 0 0 0 0 0 0 3.7592 6.7863 6.9773 C 0 0 0 0 0 0 2.5619 6.9202 6.2236 C 0 0 0 0 0 0 1.6194 7.9084 6.5880 C 0 0 0 0 0 0 1.8509 8.7501 7.6901 C 0 0 0 0 0 0 3.0366 8.6204 8.4330 C 0 0 0 0 0 0 3.9901 7.6483 8.0795 C 0 0 0 0 0 0 5.4426 7.5451 9.0109 Cl 0 0 0 0 0 0 2.3505 6.1410 5.1399 N 0 0 0 0 0 0 1.2779 5.4353 4.6559 C 0 0 0 0 0 0 1.5618 4.6724 3.6122 N 0 0 0 0 0 0 0.5080 4.0042 3.1803 C 0 0 0 0 0 0 -0.7404 4.0354 3.6466 N 0 0 0 0 0 0 -0.8374 4.8432 4.6915 C 0 0 0 0 0 0 0.1001 5.5728 5.2458 N 0 0 0 0 0 0 -2.0782 4.9578 5.2243 N 0 0 0 0 0 0 0.7071 3.1415 1.9506 C 0 0 0 0 0 0 -0.9623 1.6399 0.8836 C 0 0 0 0 0 0 -2.2393 1.5121 0.0312 C 0 0 0 0 0 0 -1.9709 1.6627 -1.4762 C 0 0 0 0 0 0 -1.6595 3.0960 -1.9278 C 0 0 0 0 0 0 -0.5000 3.7651 -1.1714 C 0 0 0 0 0 0 -0.8626 4.1189 0.2834 C 0 0 0 0 0 0 5.5979 6.1857 6.0220 H 0 0 0 0 0 0 5.2550 5.3084 7.5141 H 0 0 0 0 0 0 4.3865 4.8960 6.0626 H 0 0 0 0 0 0 0.7077 8.0344 6.0220 H 0 0 0 0 0 0 1.1226 9.5005 7.9609 H 0 0 0 0 0 0 3.2211 9.2716 9.2754 H 0 0 0 0 0 0 3.2040 5.8701 4.6822 H 0 0 0 0 0 0 -2.1374 5.4357 6.1122 H 0 0 0 0 0 0 -2.7535 4.2354 5.0421 H 0 0 0 0 0 0 1.0632 2.1679 2.2910 H 0 0 0 0 0 0 1.4740 3.5525 1.2911 H 0 0 0 0 0 0 -0.1271 1.1660 0.3640 H 0 0 0 0 0 0 -1.1004 1.0735 1.8068 H 0 0 0 0 0 0 -3.0271 2.1881 0.3676 H 0 0 0 0 0 0 -2.6402 0.5080 0.1835 H 0 0 0 0 0 0 -2.8490 1.3168 -2.0255 H 0 0 0 0 0 0 -1.1627 0.9953 -1.7808 H 0 0 0 0 0 0 -1.4204 3.0748 -2.9930 H 0 0 0 0 0 0 -2.5586 3.7102 -1.8493 H 0 0 0 0 0 0 0.4121 3.1697 -1.2334 H 0 0 0 0 0 0 -0.2733 4.6961 -1.6950 H 0 0 0 0 0 0 -0.3202 5.0177 0.5839 H 0 0 0 0 0 0 -1.9152 4.4015 0.3436 H 0 0 0 0 0 0 -0.6020 3.0311 1.2666 N 0 3 0 0 0 0 -1.1701 3.2841 2.0834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03904154 > -193 > 0.000123458 > 1 > ZINC03904154-765 $$$$ ZINC03907213 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.7536 1.0450 8.5043 C 0 0 0 0 0 0 0.1054 0.6564 7.3184 C 0 0 0 0 0 0 1.1952 -0.2194 7.4921 C 0 0 0 0 0 0 1.9869 -0.5829 6.3872 C 0 0 0 0 0 0 1.6963 -0.0728 5.1075 C 0 0 0 0 0 0 0.6087 0.8149 4.9225 C 0 0 0 0 0 0 -0.1863 1.1649 6.0358 C 0 0 0 0 0 0 0.2354 1.3586 3.6623 N 0 0 0 0 0 0 0.9428 1.4430 2.5222 C 0 0 0 0 0 0 2.1029 1.0598 2.3886 O 0 0 0 0 0 0 0.2151 2.0907 1.3398 C 0 0 0 0 0 0 0.7383 1.6115 -0.0259 C 0 0 0 0 0 0 -0.0511 2.2134 -1.2055 C 0 0 0 0 0 0 0.4602 1.7357 -2.5085 N 0 0 0 0 0 0 -0.0728 0.5822 -3.0199 C 0 0 0 0 0 0 -0.9570 -0.0836 -2.4742 O 0 0 0 0 0 0 0.4938 0.1693 -4.3088 C 0 0 0 0 0 0 1.4634 0.8585 -4.9454 C 0 0 0 0 0 0 1.8889 0.3029 -6.1835 C 0 0 0 0 0 0 1.1902 -0.8510 -6.4594 C 0 0 0 0 0 0 0.0210 -1.2451 -5.2023 S 0 0 0 0 0 0 1.9304 2.0266 -4.3168 N 0 0 0 0 0 0 2.6587 2.5682 -4.7568 H 0 0 0 0 0 0 1.4529 2.4672 -3.1282 C 0 0 0 0 0 0 1.9230 3.4998 -2.6545 O 0 0 0 0 0 0 -1.6089 0.3737 8.5853 H 0 0 0 0 0 0 -0.1850 0.9900 9.4331 H 0 0 0 0 0 0 -1.1244 2.0649 8.3986 H 0 0 0 0 0 0 1.4273 -0.6185 8.4693 H 0 0 0 0 0 0 2.8201 -1.2579 6.5179 H 0 0 0 0 0 0 2.3185 -0.3846 4.2823 H 0 0 0 0 0 0 -1.0258 1.8335 5.9133 H 0 0 0 0 0 0 -0.6799 1.7754 3.6281 H 0 0 0 0 0 0 0.3286 3.1721 1.4208 H 0 0 0 0 0 0 -0.8512 1.8742 1.4134 H 0 0 0 0 0 0 0.6905 0.5216 -0.0659 H 0 0 0 0 0 0 1.7938 1.8747 -0.1198 H 0 0 0 0 0 0 -1.1112 1.9758 -1.0978 H 0 0 0 0 0 0 -0.0177 3.3032 -1.1505 H 0 0 0 0 0 0 2.6564 0.7404 -6.8064 H 0 0 0 0 0 0 1.2858 -1.4989 -7.3195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC03907213 > 0.312363 > 7.5223e-05 > 1 > ZINC03907213-766 $$$$ ZINC03911680 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.8576 0.9146 -4.8464 C 0 0 0 0 0 0 9.2111 1.2703 -3.6334 O 0 0 0 0 0 0 9.9629 1.3198 -2.4781 C 0 0 0 0 0 0 11.3546 1.0542 -2.4289 C 0 0 0 0 0 0 12.0618 1.1240 -1.2111 C 0 0 0 0 0 0 11.3952 1.4616 -0.0084 C 0 0 0 0 0 0 10.0132 1.7243 -0.0633 C 0 0 0 0 0 0 9.3019 1.6563 -1.2763 C 0 0 0 0 0 0 7.8662 1.9498 -1.2090 C 0 0 0 0 0 0 7.2436 2.2629 -0.0500 C 0 0 0 0 0 0 8.0029 2.3308 1.2098 C 0 0 0 0 0 0 7.5082 2.6031 2.3007 O 0 0 0 0 0 0 9.3182 2.0641 1.1209 N 0 0 0 0 0 0 9.8612 2.1032 1.9690 H 0 0 0 0 0 0 5.7567 2.5808 -0.0114 C 0 0 0 0 0 0 4.9243 1.4193 0.5573 C 0 0 0 0 0 0 3.5064 1.7540 0.5917 N 0 0 0 0 0 0 2.6560 1.6051 -0.4329 C 0 0 0 0 0 0 3.0113 1.1745 -1.5283 O 0 0 0 0 0 0 1.2511 2.0183 -0.2176 C 0 0 0 0 0 0 0.2309 2.1570 -1.1234 C 0 0 0 0 0 0 -1.0000 2.5683 -0.5297 C 0 0 0 0 0 0 -0.9066 2.7341 0.8279 C 0 0 0 0 0 0 0.7010 2.3834 1.4060 S 0 0 0 0 0 0 12.0078 1.5525 1.2244 O 0 0 0 0 0 0 13.4013 1.2900 1.2997 C 0 0 0 0 0 0 10.6369 1.6316 -5.1081 H 0 0 0 0 0 0 10.2885 -0.0859 -4.7905 H 0 0 0 0 0 0 9.1270 0.9132 -5.6553 H 0 0 0 0 0 0 11.9084 0.7931 -3.3172 H 0 0 0 0 0 0 13.1196 0.9128 -1.2284 H 0 0 0 0 0 0 7.3065 1.9072 -2.1320 H 0 0 0 0 0 0 5.4150 2.8158 -1.0205 H 0 0 0 0 0 0 5.6022 3.4847 0.5799 H 0 0 0 0 0 0 5.2418 1.1856 1.5741 H 0 0 0 0 0 0 5.0827 0.5139 -0.0325 H 0 0 0 0 0 0 3.1353 2.1257 1.4522 H 0 0 0 0 0 0 0.3382 1.9751 -2.1832 H 0 0 0 0 0 0 -1.8962 2.7229 -1.1137 H 0 0 0 0 0 0 -1.6781 3.0353 1.5226 H 0 0 0 0 0 0 13.9730 1.9931 0.6925 H 0 0 0 0 0 0 13.7332 1.4014 2.3320 H 0 0 0 0 0 0 13.6326 0.2706 0.9879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03911680 > -1.24164 > 0.000125274 > 1 > ZINC03911680-767 $$$$ ZINC03912804 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.3173 5.0813 -1.4666 C 0 0 0 0 0 0 4.6649 6.2906 -2.0946 C 0 0 0 0 0 0 6.0007 6.7297 -2.1085 C 0 0 0 0 0 0 7.0131 5.9473 -1.4924 C 0 0 0 0 0 0 6.6484 4.7417 -0.8565 C 0 0 0 0 0 0 5.3098 4.2979 -0.8380 C 0 0 0 0 0 0 4.9878 3.0316 -0.1638 C 0 0 0 0 0 0 3.7926 2.5593 -0.1118 N 0 0 0 0 0 0 3.6247 1.3767 0.5423 N 0 0 0 0 0 0 2.4483 0.7234 0.6998 C 0 0 0 0 0 0 2.3759 -0.7206 1.5208 S 0 0 0 0 0 0 1.4180 1.3922 0.1218 N 0 0 0 0 0 0 0.0176 0.9761 0.0931 C 0 0 0 0 0 0 -0.7330 1.5214 1.3249 C 0 0 0 0 0 0 -2.2273 1.1649 1.2747 C 0 0 0 0 0 0 -2.8766 1.6606 -0.0272 C 0 0 0 0 0 0 -2.1320 1.1173 -1.2570 C 0 0 0 0 0 0 -0.6383 1.4766 -1.2074 C 0 0 0 0 0 0 8.4353 6.3376 -1.4689 N 0 3 0 0 0 0 8.9515 6.5016 -0.3631 O 0 0 0 0 0 0 9.0733 6.3159 -2.5194 O 0 5 0 0 0 0 3.2838 4.7714 -1.4704 H 0 0 0 0 0 0 3.9066 6.8972 -2.5674 H 0 0 0 0 0 0 7.4261 4.1626 -0.3832 H 0 0 0 0 0 0 5.8113 2.4887 0.3033 H 0 0 0 0 0 0 4.4544 0.9591 0.9395 H 0 0 0 0 0 0 1.6701 2.2604 -0.3309 H 0 0 0 0 0 0 -0.0425 -0.1134 0.0954 H 0 0 0 0 0 0 -0.2928 1.1195 2.2386 H 0 0 0 0 0 0 -0.6190 2.6050 1.3799 H 0 0 0 0 0 0 -2.7401 1.5951 2.1355 H 0 0 0 0 0 0 -2.3441 0.0832 1.3547 H 0 0 0 0 0 0 -2.8705 2.7514 -0.0473 H 0 0 0 0 0 0 -3.9236 1.3573 -0.0608 H 0 0 0 0 0 0 -2.5790 1.5141 -2.1691 H 0 0 0 0 0 0 -2.2441 0.0332 -1.3042 H 0 0 0 0 0 0 -0.5251 2.5587 -1.2904 H 0 0 0 0 0 0 -0.1291 1.0456 -2.0707 H 0 0 0 0 0 0 6.2609 7.9261 -2.7087 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 39 -1 M END > ZINC03912804 > 28.0342 > 8.67343e-05 > 1 > ZINC03912804-768 $$$$ ZINC03913124 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.8285 1.9428 0.3025 C 0 0 0 0 0 0 1.7889 1.5732 -0.6575 C 0 0 0 0 0 0 2.1417 0.2196 -0.8220 C 0 0 0 0 0 0 1.5392 -0.7794 -0.0187 C 0 0 0 0 0 0 0.5683 -0.3990 0.9333 C 0 0 0 0 0 0 0.2169 0.9550 1.0966 C 0 0 0 0 0 0 1.8256 -2.1673 -0.1359 N 0 0 0 0 0 0 2.8947 -2.7727 -0.6835 C 0 0 0 0 0 0 3.8462 -2.1869 -1.1938 O 0 0 0 0 0 0 2.8994 -4.2988 -0.6432 C 0 0 0 0 0 0 4.2426 -4.8733 -0.1435 C 0 0 2 0 0 0 5.0833 -4.4551 -0.6990 H 0 0 0 0 0 0 4.2905 -6.3798 -0.2579 C 0 0 0 0 0 0 4.4594 -7.1185 0.7452 N 0 0 0 0 0 0 4.6039 -6.3342 1.9444 C 0 0 0 0 0 0 4.7900 -6.7298 3.1386 N 0 0 0 0 0 0 4.8293 -8.1529 3.3086 N 0 0 0 0 0 0 5.8988 -8.6067 3.8235 C 0 0 0 0 0 0 7.1174 -7.8231 4.2771 C 0 0 0 0 0 0 8.0142 -8.8368 4.9962 C 0 0 0 0 0 0 7.6301 -10.1966 4.4075 C 0 0 0 0 0 0 6.1409 -10.0754 4.0672 C 0 0 0 0 0 0 4.4974 -4.5817 1.6165 S 0 0 0 0 0 0 4.1364 -6.9124 -1.5074 O 0 0 0 0 0 0 0.5602 2.9822 0.4270 H 0 0 0 0 0 0 2.2570 2.3278 -1.2727 H 0 0 0 0 0 0 2.8728 -0.0273 -1.5772 H 0 0 0 0 0 0 0.0875 -1.1405 1.5544 H 0 0 0 0 0 0 -0.5223 1.2366 1.8324 H 0 0 0 0 0 0 1.1571 -2.7802 0.3015 H 0 0 0 0 0 0 2.0784 -4.6749 -0.0318 H 0 0 0 0 0 0 2.7074 -4.6384 -1.6617 H 0 0 0 0 0 0 7.6165 -7.4102 3.4001 H 0 0 0 0 0 0 6.8341 -6.9985 4.9321 H 0 0 0 0 0 0 7.7883 -8.8272 6.0637 H 0 0 0 0 0 0 9.0753 -8.6125 4.8823 H 0 0 0 0 0 0 7.8392 -11.0243 5.0860 H 0 0 0 0 0 0 8.1986 -10.3692 3.4922 H 0 0 0 0 0 0 5.5189 -10.3989 4.9021 H 0 0 0 0 0 0 5.8703 -10.6647 3.1905 H 0 0 0 0 0 0 4.2081 -7.8431 -1.3547 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 23 1 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 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03913124 > 11_R_23_13_10_12 > -7.65277 > 0.0001451 > 1 > 11_R_23_13_10_12 > 11_R_23_13_10_12 > ZINC03913124-769 $$$$ ZINC03915332 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 8.7148 -7.5385 1.8807 C 0 0 0 0 0 0 7.5099 -7.6587 2.8186 C 0 0 0 0 0 0 6.6792 -6.3696 2.8615 C 0 0 0 0 0 0 5.5366 -6.4986 3.7537 N 0 0 0 0 0 0 4.6817 -5.4342 4.0238 C 0 0 0 0 0 0 4.3241 -5.0096 5.1941 N 0 0 0 0 0 0 4.8203 -5.6298 6.2579 C 0 0 0 0 0 0 5.2873 -6.2258 7.1313 N 0 0 0 0 0 0 4.1954 -4.8431 2.8699 N 0 0 0 0 0 0 3.3768 -3.7995 2.6408 C 0 0 0 0 0 0 3.2907 -2.6077 3.4184 C 0 0 0 0 0 0 2.3507 -1.8110 2.8207 C 0 0 0 0 0 0 1.8828 -2.4875 1.7066 N 0 0 0 0 0 0 2.5024 -3.7048 1.5962 C 0 0 0 0 0 0 2.0578 -4.5292 0.4418 C 0 0 0 0 0 0 0.9139 -3.4577 -0.4871 S 0 0 0 0 0 0 0.8768 -2.1150 0.7424 C 0 0 2 0 0 0 -0.0922 -2.1044 1.2435 H 0 0 0 0 0 0 1.1680 -0.7789 0.0783 C 0 0 0 0 0 0 0.1457 0.1727 -0.0917 C 0 0 0 0 0 0 0.4543 1.3968 -0.7096 C 0 0 0 0 0 0 1.7741 1.6197 -1.1380 C 0 0 0 0 0 0 2.7583 0.7144 -0.9837 N 0 0 0 0 0 0 2.4577 -0.4581 -0.3904 C 0 0 0 0 0 0 8.4015 -7.3292 0.8574 H 0 0 0 0 0 0 9.3835 -6.7374 2.1976 H 0 0 0 0 0 0 9.2912 -8.4641 1.8678 H 0 0 0 0 0 0 7.8634 -7.9070 3.8208 H 0 0 0 0 0 0 6.8852 -8.4922 2.4937 H 0 0 0 0 0 0 6.3382 -6.1204 1.8561 H 0 0 0 0 0 0 7.2987 -5.5369 3.2011 H 0 0 0 0 0 0 5.7535 -7.0908 4.5487 H 0 0 0 0 0 0 4.3808 -5.3493 2.0233 H 0 0 0 0 0 0 3.8472 -2.3672 4.3140 H 0 0 0 0 0 0 1.9760 -0.8311 3.0804 H 0 0 0 0 0 0 2.8983 -4.8228 -0.1866 H 0 0 0 0 0 0 1.5417 -5.4266 0.7835 H 0 0 0 0 0 0 -0.8608 -0.0284 0.2451 H 0 0 0 0 0 0 -0.3029 2.1526 -0.8572 H 0 0 0 0 0 0 2.0459 2.5486 -1.6173 H 0 0 0 0 0 0 3.2733 -1.1592 -0.2887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 M END > ZINC03915332 > 17_R_16_13_19_18 > -39.8566 > 0.000111178 > 1 > 17_R_16_13_19_18 > 17_R_16_13_19_18 > ZINC03915332-770 $$$$ ZINC03915881 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 3.0047 -3.6368 -0.3709 C 0 0 0 0 0 0 2.3824 -4.2646 -1.6303 C 0 0 0 0 0 0 3.2718 -5.3904 -2.1775 C 0 0 0 0 0 0 1.0332 -4.7585 -1.3713 N 0 0 0 0 0 0 -0.0995 -4.0349 -1.2408 C 0 0 0 0 0 0 -0.1456 -2.6339 -1.3938 C 0 0 0 0 0 0 -1.3667 -1.9430 -1.2181 C 0 0 0 0 0 0 -2.5226 -2.6801 -0.8899 C 0 0 0 0 0 0 -2.4358 -4.0787 -0.7525 C 0 0 0 0 0 0 -3.5695 -4.9400 -0.4363 C 0 0 0 0 0 0 -4.0023 -6.0967 -1.0495 C 0 0 0 0 0 0 -5.1405 -6.5675 -0.4076 N 0 0 0 0 0 0 -5.3584 -5.6856 0.5573 C 0 0 0 0 0 0 -4.4643 -4.6864 0.6070 N 0 0 0 0 0 0 -4.4543 -3.6045 1.5751 C 0 0 0 0 0 0 -1.4283 -0.4811 -1.3353 C 0 0 0 0 0 0 -0.4616 0.1837 -1.8675 N 0 0 0 0 0 0 -0.4651 1.5416 -1.7406 N 0 0 0 0 0 0 -0.8298 2.2729 -2.9592 C 0 0 0 0 0 0 0.1416 2.1580 -0.6746 C 0 0 0 0 0 0 0.9803 1.4326 0.5662 S 0 0 0 0 0 0 -0.0730 3.4829 -0.6325 N 0 0 0 0 0 0 3.1031 -4.3633 0.4371 H 0 0 0 0 0 0 4.0037 -3.2511 -0.5812 H 0 0 0 0 0 0 2.4174 -2.7998 0.0086 H 0 0 0 0 0 0 2.3207 -3.4978 -2.4042 H 0 0 0 0 0 0 2.8644 -5.8149 -3.0964 H 0 0 0 0 0 0 4.2690 -5.0162 -2.4160 H 0 0 0 0 0 0 3.3960 -6.2011 -1.4578 H 0 0 0 0 0 0 0.9765 -5.7586 -1.2450 H 0 0 0 0 0 0 0.7475 -2.0660 -1.6201 H 0 0 0 0 0 0 -3.4735 -2.1819 -0.7550 H 0 0 0 0 0 0 -3.5891 -6.6193 -1.9004 H 0 0 0 0 0 0 -6.1856 -5.7750 1.2480 H 0 0 0 0 0 0 -4.9402 -2.7245 1.1537 H 0 0 0 0 0 0 -4.9966 -3.9041 2.4733 H 0 0 0 0 0 0 -3.4310 -3.3590 1.8601 H 0 0 0 0 0 0 -2.2966 0.0424 -0.9307 H 0 0 0 0 0 0 -1.7038 2.9013 -2.7856 H 0 0 0 0 0 0 -0.0049 2.9050 -3.2923 H 0 0 0 0 0 0 -1.0688 1.5940 -3.7788 H 0 0 0 0 0 0 -0.6035 3.9532 -1.3456 H 0 0 0 0 0 0 0.3346 3.9940 0.1386 H 0 0 0 0 0 0 -1.2443 -4.6891 -0.9405 N 0 3 0 0 0 0 -1.2399 -5.7039 -0.8186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 44 2 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03915881 > 7.70018 > 8.47153e-05 > 1 > ZINC03915881-771 $$$$ ZINC03915881 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.0854 -3.6468 -0.8282 C 0 0 0 0 0 0 2.3614 -4.3480 -1.9906 C 0 0 0 0 0 0 3.2126 -5.4973 -2.5496 C 0 0 0 0 0 0 1.0456 -4.8362 -1.5848 N 0 0 0 0 0 0 -0.0838 -4.1132 -1.4067 C 0 0 0 0 0 0 -0.1476 -2.7244 -1.6434 C 0 0 0 0 0 0 -1.3523 -2.0247 -1.4183 C 0 0 0 0 0 0 -2.4765 -2.7414 -0.9594 C 0 0 0 0 0 0 -2.3806 -4.1265 -0.7121 C 0 0 0 0 0 0 -3.5035 -4.9371 -0.1844 C 0 0 0 0 0 0 -3.9808 -6.1280 -0.6748 C 0 0 0 0 0 0 -5.2365 -5.5310 1.0690 C 0 0 0 0 0 0 -4.2955 -4.5893 0.8896 N 0 0 0 0 0 0 -4.1981 -3.4150 1.7671 C 0 0 0 0 0 0 -1.4376 -0.5689 -1.5770 C 0 0 0 0 0 0 -0.3797 0.1658 -1.6306 N 0 0 0 0 0 0 -0.5090 1.5282 -1.5288 N 0 0 0 0 0 0 0.1342 2.2671 -2.6215 C 0 0 0 0 0 0 -0.8601 2.1609 -0.3575 C 0 0 0 0 0 0 -1.1049 1.4783 1.1427 S 0 0 0 0 0 0 -1.1213 3.4676 -0.5229 N 0 0 0 0 0 0 3.2683 -4.3272 0.0051 H 0 0 0 0 0 0 4.0569 -3.2660 -1.1489 H 0 0 0 0 0 0 2.5253 -2.7949 -0.4416 H 0 0 0 0 0 0 2.2264 -3.6278 -2.7992 H 0 0 0 0 0 0 2.7341 -5.9769 -3.4050 H 0 0 0 0 0 0 4.1807 -5.1299 -2.8957 H 0 0 0 0 0 0 3.4121 -6.2647 -1.8000 H 0 0 0 0 0 0 1.0358 -5.8276 -1.3931 H 0 0 0 0 0 0 0.7212 -2.1688 -1.9737 H 0 0 0 0 0 0 -3.3994 -2.2070 -0.7699 H 0 0 0 0 0 0 -3.6612 -6.7334 -1.5144 H 0 0 0 0 0 0 -6.0016 -5.5368 1.8325 H 0 0 0 0 0 0 -4.7577 -2.5860 1.3314 H 0 0 0 0 0 0 -4.6110 -3.6466 2.7507 H 0 0 0 0 0 0 -3.1530 -3.1276 1.8912 H 0 0 0 0 0 0 -2.4235 -0.0997 -1.5816 H 0 0 0 0 0 0 -0.5944 2.8752 -3.1585 H 0 0 0 0 0 0 0.9193 2.9218 -2.2387 H 0 0 0 0 0 0 0.5981 1.5959 -3.3454 H 0 0 0 0 0 0 -1.0156 3.9183 -1.4167 H 0 0 0 0 0 0 -1.3872 3.9993 0.2954 H 0 0 0 0 0 0 -1.2002 -4.7499 -0.9644 N 0 3 0 0 0 0 -1.1404 -5.7499 -0.7652 H 0 0 0 0 0 0 -5.0487 -6.4638 0.1221 N 0 3 0 0 0 0 -5.6249 -7.2957 0.0116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 43 2 0 0 0 10 13 1 0 0 0 10 11 2 0 0 0 11 32 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 45 2 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 M CHG 2 43 1 45 1 M END > ZINC03915881 > 88.0817 > 6.17656e-05 > 1 > ZINC03915881-772 $$$$ ZINC03915881 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.0854 -3.6468 -0.8282 C 0 0 0 0 0 0 2.3614 -4.3480 -1.9906 C 0 0 0 0 0 0 3.2126 -5.4973 -2.5496 C 0 0 0 0 0 0 1.0456 -4.8362 -1.5848 N 0 0 0 0 0 0 -0.0838 -4.1132 -1.4067 C 0 0 0 0 0 0 -0.1476 -2.7244 -1.6434 C 0 0 0 0 0 0 -1.3523 -2.0247 -1.4183 C 0 0 0 0 0 0 -2.4765 -2.7414 -0.9594 C 0 0 0 0 0 0 -2.3806 -4.1265 -0.7121 C 0 0 0 0 0 0 -3.5035 -4.9371 -0.1844 C 0 0 0 0 0 0 -3.9808 -6.1280 -0.6748 C 0 0 0 0 0 0 -5.2365 -5.5310 1.0690 C 0 0 0 0 0 0 -4.2955 -4.5893 0.8896 N 0 0 0 0 0 0 -4.1981 -3.4150 1.7671 C 0 0 0 0 0 0 -1.4376 -0.5689 -1.5770 C 0 0 0 0 0 0 -0.3797 0.1658 -1.6306 N 0 0 0 0 0 0 -0.5090 1.5282 -1.5288 N 0 0 0 0 0 0 0.1342 2.2671 -2.6215 C 0 0 0 0 0 0 -0.8601 2.1609 -0.3575 C 0 0 0 0 0 0 -1.1049 1.4783 1.1427 S 0 0 0 0 0 0 -1.1213 3.4676 -0.5229 N 0 0 0 0 0 0 3.2683 -4.3272 0.0051 H 0 0 0 0 0 0 4.0569 -3.2660 -1.1489 H 0 0 0 0 0 0 2.5253 -2.7949 -0.4416 H 0 0 0 0 0 0 2.2264 -3.6278 -2.7992 H 0 0 0 0 0 0 2.7341 -5.9769 -3.4050 H 0 0 0 0 0 0 4.1807 -5.1299 -2.8957 H 0 0 0 0 0 0 3.4121 -6.2647 -1.8000 H 0 0 0 0 0 0 1.0358 -5.8276 -1.3931 H 0 0 0 0 0 0 0.7212 -2.1688 -1.9737 H 0 0 0 0 0 0 -3.3994 -2.2070 -0.7699 H 0 0 0 0 0 0 -3.6612 -6.7334 -1.5144 H 0 0 0 0 0 0 -6.0016 -5.5368 1.8325 H 0 0 0 0 0 0 -4.7577 -2.5860 1.3314 H 0 0 0 0 0 0 -4.6110 -3.6466 2.7507 H 0 0 0 0 0 0 -3.1530 -3.1276 1.8912 H 0 0 0 0 0 0 -2.4235 -0.0997 -1.5816 H 0 0 0 0 0 0 -0.5944 2.8752 -3.1585 H 0 0 0 0 0 0 0.9193 2.9218 -2.2387 H 0 0 0 0 0 0 0.5981 1.5959 -3.3454 H 0 0 0 0 0 0 -1.0156 3.9183 -1.4167 H 0 0 0 0 0 0 -1.3872 3.9993 0.2954 H 0 0 0 0 0 0 -1.2002 -4.7499 -0.9644 N 0 3 0 0 0 0 -1.1404 -5.7499 -0.7652 H 0 0 0 0 0 0 -5.0487 -6.4638 0.1221 N 0 3 0 0 0 0 -5.6249 -7.2957 0.0116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 43 2 0 0 0 10 13 1 0 0 0 10 11 2 0 0 0 11 32 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 45 2 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 M CHG 2 43 1 45 1 M END > ZINC03915881 > 88.0817 > 6.17656e-05 > 1 > ZINC03915881-773 $$$$ ZINC03925993 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.6879 7.7597 1.2659 C 0 0 0 0 0 0 -0.4046 6.6815 1.2170 C 0 0 0 0 0 0 -0.9291 6.4118 -0.2037 C 0 0 2 0 0 0 -1.3022 7.3379 -0.6439 H 0 0 0 0 0 0 -2.0563 5.4670 -0.2232 C 0 0 0 0 0 0 -2.9615 4.6473 -0.2346 C 0 0 0 0 0 0 -4.0290 3.6585 -0.2339 C 0 0 0 0 0 0 -5.3725 4.1063 -0.3274 C 0 0 0 0 0 0 -6.4479 3.1884 -0.3182 C 0 0 0 0 0 0 -6.2087 1.8038 -0.2121 C 0 0 0 0 0 0 -4.8726 1.3838 -0.1215 C 0 0 0 0 0 0 -3.7933 2.2605 -0.1338 C 0 0 0 0 0 0 -2.5774 1.4211 -0.0243 C 0 0 0 0 0 0 -1.2776 1.8127 -0.0154 C 0 0 0 0 0 0 -0.0149 1.1349 0.0852 C 0 0 0 0 0 0 1.2668 1.6452 0.0639 C 0 0 0 0 0 0 2.1917 0.6058 0.1946 N 0 0 0 0 0 0 1.4466 -0.4890 0.2861 C 0 0 0 0 0 0 0.1397 -0.2312 0.2263 N 0 0 0 0 0 0 -0.6253 -0.9015 0.2682 H 0 0 0 0 0 0 1.7120 3.0663 -0.0771 C 0 0 0 0 0 0 -3.0666 0.0372 0.0674 C 0 0 0 0 0 0 -2.4428 -1.0158 0.1891 O 0 0 0 0 0 0 -4.4002 0.0812 -0.0019 N 0 0 0 0 0 0 -5.6497 5.4297 -0.4243 F 0 0 0 0 0 0 0.1326 5.9281 -0.9979 O 0 0 0 0 0 0 0.3328 8.7029 0.8505 H 0 0 0 0 0 0 1.0010 7.9457 2.2934 H 0 0 0 0 0 0 1.5718 7.4543 0.7052 H 0 0 0 0 0 0 -1.2314 6.9972 1.8556 H 0 0 0 0 0 0 -0.0216 5.7577 1.6543 H 0 0 0 0 0 0 -7.4599 3.5586 -0.3902 H 0 0 0 0 0 0 -7.0275 1.0988 -0.2005 H 0 0 0 0 0 0 -1.1103 2.8701 -0.1040 H 0 0 0 0 0 0 1.8563 -1.4827 0.3959 H 0 0 0 0 0 0 1.2119 3.7105 0.6456 H 0 0 0 0 0 0 2.7860 3.1667 0.0783 H 0 0 0 0 0 0 1.4840 3.4496 -1.0714 H 0 0 0 0 0 0 -4.9928 -0.7328 0.0366 H 0 0 0 0 0 0 0.4567 6.6381 -1.5317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 26 1 0 0 0 5 6 3 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 25 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 24 1 0 0 0 11 12 1 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 14 34 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC03925993 > 3_R_26_5_2_4 > 4.60954 > 7.20039e-05 > 1 > 3_R_26_5_2_4 > 3_R_26_5_2_4 > ZINC03925993-774 $$$$ ZINC03925993 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.6741 7.8216 1.1810 C 0 0 0 0 0 0 -0.4538 6.7794 1.1898 C 0 0 0 0 0 0 -0.9066 6.3636 -0.2201 C 0 0 2 0 0 0 -1.2195 7.2449 -0.7831 H 0 0 0 0 0 0 -2.0645 5.4573 -0.2016 C 0 0 0 0 0 0 -2.9825 4.6522 -0.1894 C 0 0 0 0 0 0 -4.0470 3.6603 -0.1777 C 0 0 0 0 0 0 -5.3953 4.0985 -0.2350 C 0 0 0 0 0 0 -6.4618 3.1703 -0.2231 C 0 0 0 0 0 0 -6.2081 1.7854 -0.1528 C 0 0 0 0 0 0 -4.8667 1.3752 -0.0971 C 0 0 0 0 0 0 -3.7967 2.2633 -0.1092 C 0 0 0 0 0 0 -2.5691 1.4374 -0.0374 C 0 0 0 0 0 0 -1.2737 1.8500 -0.0248 C 0 0 0 0 0 0 -0.0010 1.1000 0.0484 C 0 0 0 0 0 0 1.2589 1.6467 0.0711 C 0 0 0 0 0 0 1.4244 -0.5851 0.1669 C 0 0 0 0 0 0 0.1307 -0.2562 0.1108 N 0 0 0 0 0 0 -0.6736 -0.8958 0.1141 H 0 0 0 0 0 0 1.7306 3.0661 0.0283 C 0 0 0 0 0 0 -3.0430 0.0471 0.0182 C 0 0 0 0 0 0 -2.3847 -0.9914 0.0868 O 0 0 0 0 0 0 -4.3778 0.0741 -0.0209 N 0 0 0 0 0 0 -5.6817 5.4211 -0.3012 F 0 0 0 0 0 0 0.1812 5.7569 -0.8895 O 0 0 0 0 0 0 0.3769 8.7212 0.6413 H 0 0 0 0 0 0 0.9343 8.1186 2.1973 H 0 0 0 0 0 0 1.5775 7.4307 0.7124 H 0 0 0 0 0 0 -1.3029 7.1973 1.7342 H 0 0 0 0 0 0 -0.1343 5.9035 1.7564 H 0 0 0 0 0 0 -7.4789 3.5324 -0.2675 H 0 0 0 0 0 0 -7.0226 1.0748 -0.1422 H 0 0 0 0 0 0 -1.1012 2.9092 -0.0804 H 0 0 0 0 0 0 1.8286 -1.5840 0.2216 H 0 0 0 0 0 0 1.1261 3.6875 0.6905 H 0 0 0 0 0 0 2.7712 3.1482 0.3422 H 0 0 0 0 0 0 1.6415 3.4605 -0.9844 H 0 0 0 0 0 0 -4.9696 -0.7434 0.0020 H 0 0 0 0 0 0 0.5217 6.3909 -1.5064 H 0 0 0 0 0 0 2.1119 0.5680 0.1420 N 0 3 0 0 0 0 3.1247 0.6325 0.1705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 25 1 0 0 0 5 6 3 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 24 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 18 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 40 2 0 0 0 18 19 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 25 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03925993 > 3_R_25_5_2_4 > 29.6737 > 6.03946e-05 > 1 > 3_R_25_5_2_4 > 3_R_25_5_2_4 > ZINC03925993-775 $$$$ ZINC03925993 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.7737 7.5832 1.5319 C 0 0 0 0 0 0 -0.3257 6.5184 1.4058 C 0 0 0 0 0 0 -1.0071 6.5088 0.0267 C 0 0 2 0 0 0 -1.4122 7.4972 -0.1957 H 0 0 0 0 0 0 -2.1426 5.5760 -0.0366 C 0 0 0 0 0 0 -3.0381 4.7479 -0.0954 C 0 0 0 0 0 0 -4.0638 3.7198 -0.1868 C 0 0 0 0 0 0 -5.4252 4.1061 -0.2890 C 0 0 0 0 0 0 -6.4490 3.1365 -0.4028 C 0 0 0 0 0 0 -6.1382 1.7613 -0.4238 C 0 0 0 0 0 0 -4.7852 1.4030 -0.3187 C 0 0 0 0 0 0 -3.7604 2.3332 -0.1961 C 0 0 0 0 0 0 -2.5089 1.5545 -0.0957 C 0 0 0 0 0 0 -1.2461 2.0007 0.0967 C 0 0 0 0 0 0 -0.0206 1.2316 0.3304 C 0 0 0 0 0 0 1.2103 1.5307 -0.2071 C 0 0 0 0 0 0 2.0569 0.5545 0.2971 N 0 0 0 0 0 0 1.3300 -0.2367 1.0947 C 0 0 0 0 0 0 0.0579 0.1295 1.1794 N 0 0 0 0 0 0 3.0410 0.4471 0.1045 H 0 0 0 0 0 0 1.6402 2.6231 -1.1306 C 0 0 0 0 0 0 -2.8995 0.1509 -0.2785 C 0 0 0 0 0 0 -2.2123 -0.8472 -0.4693 O 0 0 0 0 0 0 -4.2355 0.1240 -0.3408 N 0 0 0 0 0 0 -5.7687 5.4175 -0.2829 F 0 0 0 0 0 0 -0.0438 6.1795 -0.9523 O 0 0 0 0 0 0 0.3811 8.5823 1.3424 H 0 0 0 0 0 0 1.2022 7.5786 2.5342 H 0 0 0 0 0 0 1.5858 7.3995 0.8280 H 0 0 0 0 0 0 -1.0735 6.6998 2.1799 H 0 0 0 0 0 0 0.0961 5.5342 1.6186 H 0 0 0 0 0 0 -7.4766 3.4592 -0.4808 H 0 0 0 0 0 0 -6.9155 1.0170 -0.5202 H 0 0 0 0 0 0 -1.0809 3.0566 0.2013 H 0 0 0 0 0 0 1.7370 -1.0837 1.6280 H 0 0 0 0 0 0 1.3665 3.5992 -0.7270 H 0 0 0 0 0 0 2.7183 2.6152 -1.2889 H 0 0 0 0 0 0 1.1539 2.5191 -2.1008 H 0 0 0 0 0 0 -4.7654 -0.7184 -0.4937 H 0 0 0 0 0 0 0.2039 6.9707 -1.4062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 26 1 0 0 0 5 6 3 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 25 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 24 1 0 0 0 11 12 1 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 14 34 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 35 1 0 0 0 18 19 2 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC03925993 > 3_R_26_5_2_4 > 8.47845 > 9.79625e-05 > 1 > 3_R_26_5_2_4 > 3_R_26_5_2_4 > ZINC03925993-776 $$$$ ZINC03938260 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.3248 2.9722 -0.0488 C 0 0 0 0 0 0 -4.4951 2.6904 -0.7644 C 0 0 0 0 0 0 -4.7217 1.4869 -1.3080 N 0 0 0 0 0 0 -3.7785 0.5718 -1.1314 C 0 0 0 0 0 0 -2.6357 0.7301 -0.4759 N 0 0 0 0 0 0 -2.4050 1.9293 0.0706 C 0 0 0 0 0 0 -1.2603 2.1332 0.7436 N 0 0 0 0 0 0 -0.0518 1.4377 0.6300 C 0 0 0 0 0 0 1.2197 1.9076 0.3735 C 0 0 0 0 0 0 2.1524 0.8101 0.4041 C 0 0 0 0 0 0 1.6913 -0.3960 0.6661 N 0 0 0 0 0 0 0.0380 -0.2787 0.9127 S 0 0 0 0 0 0 3.4726 1.0356 0.1576 O 0 0 0 0 0 0 4.3607 -0.0772 0.2074 C 0 0 0 0 0 0 5.7838 0.4070 -0.1168 C 0 0 0 0 0 0 5.8866 0.9587 -1.5547 C 0 0 0 0 0 0 7.3125 1.4328 -1.8810 C 0 0 0 0 0 0 8.3367 0.3097 -1.6581 C 0 0 0 0 0 0 8.2452 -0.2455 -0.2285 C 0 0 0 0 0 0 6.8178 -0.7170 0.0954 C 0 0 0 0 0 0 1.5372 3.3562 0.1411 C 0 0 0 0 0 0 0.7638 4.2646 0.4349 O 0 0 0 0 0 0 2.6902 3.6360 -0.4573 N 0 0 0 0 0 0 -3.1606 3.9480 0.3818 H 0 0 0 0 0 0 -5.2581 3.4421 -0.9024 H 0 0 0 0 0 0 -3.9567 -0.3993 -1.5685 H 0 0 0 0 0 0 -1.1002 3.1102 0.9512 H 0 0 0 0 0 0 4.3375 -0.5186 1.2056 H 0 0 0 0 0 0 4.0545 -0.8476 -0.5031 H 0 0 0 0 0 0 6.0238 1.2139 0.5776 H 0 0 0 0 0 0 5.5884 0.1875 -2.2667 H 0 0 0 0 0 0 5.1905 1.7862 -1.6924 H 0 0 0 0 0 0 7.5668 2.2895 -1.2552 H 0 0 0 0 0 0 7.3622 1.7806 -2.9136 H 0 0 0 0 0 0 9.3445 0.6800 -1.8504 H 0 0 0 0 0 0 8.1622 -0.4938 -2.3753 H 0 0 0 0 0 0 8.5482 0.5233 0.4837 H 0 0 0 0 0 0 8.9467 -1.0717 -0.1052 H 0 0 0 0 0 0 6.7776 -1.0719 1.1262 H 0 0 0 0 0 0 6.5666 -1.5731 -0.5327 H 0 0 0 0 0 0 3.3360 2.8868 -0.6631 H 0 0 0 0 0 0 2.9143 4.6003 -0.6411 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03938260 > -102.846 > 0.000101077 > 1 > ZINC03938260-777 $$$$ ZINC03938262 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.9587 2.5693 -0.8736 C 0 0 0 0 0 0 -0.6304 3.7194 -0.1345 C 0 0 0 0 0 0 0.3740 3.7585 0.7626 N 0 0 0 0 0 0 1.0975 2.6371 0.9464 C 0 0 0 0 0 0 0.8500 1.4373 0.2554 C 0 0 0 0 0 0 -0.2046 1.4030 -0.6690 C 0 0 0 0 0 0 -0.4676 0.2767 -1.3500 N 0 0 0 0 0 0 -1.5334 -0.5762 -1.0578 C 0 0 0 0 0 0 -1.5372 -1.8855 -0.6250 C 0 0 0 0 0 0 -2.8985 -2.3399 -0.4930 C 0 0 0 0 0 0 -3.8699 -1.4969 -0.7809 N 0 0 0 0 0 0 -3.1785 -0.0486 -1.2596 S 0 0 0 0 0 0 -3.1531 -3.6090 -0.0698 O 0 0 0 0 0 0 -4.5121 -4.0299 0.0025 C 0 0 0 0 0 0 -4.5527 -5.4956 0.4661 C 0 0 0 0 0 0 -3.8617 -6.4341 -0.5460 C 0 0 0 0 0 0 -3.9115 -7.9007 -0.0866 C 0 0 0 0 0 0 -5.3565 -8.3536 0.1726 C 0 0 0 0 0 0 -6.0535 -7.4275 1.1809 C 0 0 0 0 0 0 -6.0005 -5.9615 0.7195 C 0 0 0 0 0 0 -0.2859 -2.6747 -0.3634 C 0 0 0 0 0 0 0.8347 -2.2580 -0.6449 O 0 0 0 0 0 0 -0.4215 -3.8557 0.2302 N 0 0 0 0 0 0 -1.7675 2.5958 -1.5876 H 0 0 0 0 0 0 -1.1896 4.6335 -0.2687 H 0 0 0 0 0 0 1.8986 2.6967 1.6683 H 0 0 0 0 0 0 1.4624 0.5681 0.4472 H 0 0 0 0 0 0 0.3577 -0.3147 -1.3850 H 0 0 0 0 0 0 -5.0537 -3.4015 0.7120 H 0 0 0 0 0 0 -4.9986 -3.9286 -0.9696 H 0 0 0 0 0 0 -4.0140 -5.5578 1.4129 H 0 0 0 0 0 0 -4.3430 -6.3424 -1.5209 H 0 0 0 0 0 0 -2.8230 -6.1353 -0.6907 H 0 0 0 0 0 0 -3.3213 -8.0211 0.8230 H 0 0 0 0 0 0 -3.4510 -8.5421 -0.8391 H 0 0 0 0 0 0 -5.3654 -9.3802 0.5411 H 0 0 0 0 0 0 -5.9130 -8.3591 -0.7658 H 0 0 0 0 0 0 -5.5761 -7.5227 2.1572 H 0 0 0 0 0 0 -7.0906 -7.7379 1.3149 H 0 0 0 0 0 0 -6.4714 -5.3266 1.4713 H 0 0 0 0 0 0 -6.5902 -5.8460 -0.1912 H 0 0 0 0 0 0 -1.3477 -4.1995 0.4453 H 0 0 0 0 0 0 0.4071 -4.3941 0.4250 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03938262 > -25.1348 > 7.27119e-05 > 1 > ZINC03938262-778 $$$$ ZINC03938263 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.0769 1.5578 5.2405 C 0 0 0 0 0 0 -2.1671 1.8599 4.2145 C 0 0 0 0 0 0 -2.2987 3.0827 3.5270 C 0 0 0 0 0 0 -3.3402 3.9529 3.9181 C 0 0 0 0 0 0 -4.2170 3.6656 4.8992 N 0 0 0 0 0 0 -4.0821 2.4914 5.5429 C 0 0 0 0 0 0 -1.4373 3.3957 2.5410 N 0 0 0 0 0 0 -1.7531 3.2989 1.1837 C 0 0 0 0 0 0 -1.1807 2.5332 0.1895 C 0 0 0 0 0 0 -1.8833 2.7703 -1.0520 C 0 0 0 0 0 0 -2.8626 3.6472 -1.0556 N 0 0 0 0 0 0 -3.0288 4.2583 0.4924 S 0 0 0 0 0 0 -1.4864 1.9608 -2.5715 S 0 0 0 0 0 0 -2.6940 2.5472 -3.7969 C 0 0 0 0 0 0 -2.4789 1.9117 -5.1832 C 0 0 0 0 0 0 -1.1554 2.3677 -5.8364 C 0 0 0 0 0 0 -0.9616 1.7421 -7.2276 C 0 0 0 0 0 0 -2.1517 2.0501 -8.1484 C 0 0 0 0 0 0 -3.4728 1.5951 -7.5106 C 0 0 0 0 0 0 -3.6641 2.2226 -6.1201 C 0 0 0 0 0 0 -0.0405 1.5877 0.4540 C 0 0 0 0 0 0 0.2089 1.1470 1.5730 O 0 0 0 0 0 0 0.7769 1.2981 -0.5532 N 0 0 0 0 0 0 -3.0072 0.6285 5.7850 H 0 0 0 0 0 0 -1.3857 1.1590 3.9573 H 0 0 0 0 0 0 -3.4751 4.9067 3.4291 H 0 0 0 0 0 0 -4.7984 2.2891 6.3255 H 0 0 0 0 0 0 -0.5749 2.8712 2.6593 H 0 0 0 0 0 0 -3.6891 2.3020 -3.4233 H 0 0 0 0 0 0 -2.6425 3.6349 -3.8612 H 0 0 0 0 0 0 -2.4391 0.8293 -5.0501 H 0 0 0 0 0 0 -1.1418 3.4552 -5.9218 H 0 0 0 0 0 0 -0.3077 2.1007 -5.2050 H 0 0 0 0 0 0 -0.8441 0.6620 -7.1296 H 0 0 0 0 0 0 -0.0390 2.1122 -7.6765 H 0 0 0 0 0 0 -2.0143 1.5591 -9.1127 H 0 0 0 0 0 0 -2.1916 3.1213 -8.3511 H 0 0 0 0 0 0 -3.4841 0.5075 -7.4267 H 0 0 0 0 0 0 -4.3092 1.8623 -8.1577 H 0 0 0 0 0 0 -4.5931 1.8547 -5.6824 H 0 0 0 0 0 0 -3.7805 3.3027 -6.2224 H 0 0 0 0 0 0 1.5588 0.6907 -0.3681 H 0 0 0 0 0 0 0.5720 1.6217 -1.4881 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03938263 > -4.44097 > 0.000116137 > 1 > ZINC03938263-779 $$$$ ZINC03950118 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.9503 1.3750 -2.4135 C 0 0 0 0 0 0 -0.6888 0.2724 -1.3827 C 0 0 0 0 0 0 -0.0623 0.8524 -0.1036 C 0 0 0 0 0 0 0.2043 -0.6438 -2.0115 O 0 0 0 0 0 0 0.5578 -1.8264 -1.3842 C 0 0 0 0 0 0 -0.3050 -2.4733 -0.4646 C 0 0 0 0 0 0 0.0846 -3.6673 0.1655 C 0 0 0 0 0 0 1.3374 -4.2263 -0.1162 C 0 0 0 0 0 0 2.2159 -3.6215 -1.0343 C 0 0 0 0 0 0 1.8196 -2.4213 -1.6822 C 0 0 0 0 0 0 2.7656 -1.8941 -2.5986 C 0 0 0 0 0 0 3.9596 -2.4730 -2.7920 N 0 0 0 0 0 0 4.2134 -3.5907 -2.1307 C 0 0 0 0 0 0 3.4091 -4.1919 -1.2683 N 0 0 0 0 0 0 2.5214 -0.7753 -3.3039 N 0 0 0 0 0 0 3.3059 0.1577 -3.8728 C 0 0 0 0 0 0 4.0349 -0.0324 -5.0759 C 0 0 0 0 0 0 4.8226 1.0413 -5.5692 C 0 0 0 0 0 0 4.9131 2.2607 -4.9808 N 0 0 0 0 0 0 4.1855 2.3930 -3.8628 C 0 0 0 0 0 0 3.3916 1.4292 -3.2889 C 0 0 0 0 0 0 2.7959 1.9296 -2.1757 O 0 0 0 0 0 0 3.2640 3.2541 -2.0646 C 0 0 0 0 0 0 4.1272 3.5368 -3.1396 O 0 0 0 0 0 0 3.9552 -1.5113 -5.9701 Cl 0 0 0 0 0 0 -0.7414 -4.2923 1.0552 O 0 0 0 0 0 0 -0.0261 1.8816 -2.6942 H 0 0 0 0 0 0 -1.3896 0.9617 -3.3219 H 0 0 0 0 0 0 -1.6393 2.1252 -2.0248 H 0 0 0 0 0 0 -1.6461 -0.1982 -1.1613 H 0 0 0 0 0 0 0.8982 1.3226 -0.3159 H 0 0 0 0 0 0 -0.7106 1.6064 0.3430 H 0 0 0 0 0 0 0.1087 0.0842 0.6500 H 0 0 0 0 0 0 -1.2761 -2.0639 -0.2361 H 0 0 0 0 0 0 1.6426 -5.1399 0.3701 H 0 0 0 0 0 0 5.1740 -4.0524 -2.3058 H 0 0 0 0 0 0 1.6610 -0.3762 -2.9428 H 0 0 0 0 0 0 5.3858 0.9203 -6.4827 H 0 0 0 0 0 0 2.4203 3.9452 -2.0835 H 0 0 0 0 0 0 3.8048 3.3730 -1.1247 H 0 0 0 0 0 0 -1.5856 -3.8840 1.1717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 20 24 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 39 1 0 0 0 23 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03950118 > -72.4729 > 9.70413e-05 > 1 > ZINC03950118-780 $$$$ ZINC03953462 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 8.2116 -0.9137 -2.2599 C 0 0 0 0 0 0 7.0884 -0.1539 -1.5441 C 0 0 0 0 0 0 5.7064 -0.4314 -2.1545 C 0 0 0 0 0 0 4.5807 0.3264 -1.4413 C 0 0 0 0 0 0 3.3521 0.0038 -2.0766 O 0 0 0 0 0 0 2.1959 0.5776 -1.5969 C 0 0 0 0 0 0 0.9984 0.2409 -2.2573 C 0 0 0 0 0 0 -0.2334 0.7764 -1.8355 C 0 0 0 0 0 0 -0.2888 1.6550 -0.7305 C 0 0 0 0 0 0 0.9093 2.0098 -0.0777 C 0 0 0 0 0 0 2.1419 1.4740 -0.5010 C 0 0 0 0 0 0 -1.5633 2.2306 -0.2585 C 0 0 0 0 0 0 -2.6527 1.5781 -0.0337 N 0 0 0 0 0 0 -2.6559 0.2238 -0.1292 N 0 0 0 0 0 0 -3.7297 -0.5583 0.0573 C 0 0 0 0 0 0 -4.8488 -0.1150 0.3101 O 0 0 0 0 0 0 -3.5224 -2.0114 -0.1224 C 0 0 0 0 0 0 -4.4194 -3.0241 -0.3869 C 0 0 0 0 0 0 -3.8226 -4.2877 -0.4737 N 0 0 0 0 0 0 -2.5132 -4.2390 -0.2628 C 0 0 0 0 0 0 -1.8931 -2.6325 0.0593 S 0 0 0 0 0 0 -1.6983 -5.3471 -0.2936 N 0 0 0 0 0 0 -5.9001 -2.9034 -0.5862 C 0 0 0 0 0 0 9.1792 -0.6975 -1.8058 H 0 0 0 0 0 0 8.0555 -1.9918 -2.2084 H 0 0 0 0 0 0 8.2704 -0.6339 -3.3123 H 0 0 0 0 0 0 7.2975 0.9161 -1.5824 H 0 0 0 0 0 0 7.0846 -0.4293 -0.4885 H 0 0 0 0 0 0 5.4966 -1.5011 -2.1167 H 0 0 0 0 0 0 5.7094 -0.1559 -3.2099 H 0 0 0 0 0 0 4.7645 1.4006 -1.4978 H 0 0 0 0 0 0 4.5494 0.0378 -0.3894 H 0 0 0 0 0 0 1.0298 -0.4319 -3.1023 H 0 0 0 0 0 0 -1.1341 0.5174 -2.3746 H 0 0 0 0 0 0 0.8886 2.6894 0.7626 H 0 0 0 0 0 0 3.0326 1.7670 0.0334 H 0 0 0 0 0 0 -1.5750 3.3052 -0.0720 H 0 0 0 0 0 0 -1.7689 -0.2042 -0.3464 H 0 0 0 0 0 0 -0.7796 -5.2989 0.1178 H 0 0 0 0 0 0 -2.1440 -6.2519 -0.2893 H 0 0 0 0 0 0 -6.1338 -2.1841 -1.3712 H 0 0 0 0 0 0 -6.3501 -3.8559 -0.8671 H 0 0 0 0 0 0 -6.3904 -2.5627 0.3259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03953462 > -4.39487 > 4.83403e-05 > 1 > ZINC03953462-781 $$$$ ZINC03956580 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 6.7058 8.9037 3.7624 C 0 0 0 0 0 0 6.4692 8.7882 2.2541 C 0 0 0 0 0 0 6.0191 7.4789 1.9521 O 0 0 0 0 0 0 5.7475 7.1506 0.6744 C 0 0 0 0 0 0 5.8667 7.9339 -0.2690 O 0 0 0 0 0 0 5.2864 5.7394 0.5199 C 0 0 0 0 0 0 4.9705 5.2536 -0.7707 C 0 0 0 0 0 0 4.5330 3.9266 -0.9512 C 0 0 0 0 0 0 4.4068 3.0717 0.1601 C 0 0 0 0 0 0 4.7178 3.5415 1.4503 C 0 0 0 0 0 0 5.1557 4.8688 1.6302 C 0 0 0 0 0 0 3.9671 1.7438 -0.0184 N 0 0 0 0 0 0 4.7939 0.6262 -0.0625 C 0 0 0 0 0 0 4.0010 -0.4699 -0.2535 C 0 0 0 0 0 0 2.6545 -0.0117 -0.3104 C 0 0 0 0 0 0 2.6427 1.3508 -0.1806 C 0 0 0 0 0 0 1.5228 2.3476 -0.1775 C 0 0 0 0 0 0 1.4566 -0.8517 -0.5172 C 0 0 0 0 0 0 1.2549 -2.0244 -0.0191 N 0 0 0 0 0 0 2.1564 -2.5255 0.8709 N 0 0 0 0 0 0 2.1107 -3.7569 1.4273 C 0 0 0 0 0 0 3.2350 -4.3295 2.4878 S 0 0 0 0 0 0 1.0516 -4.4763 1.0255 N 0 0 0 0 0 0 6.2793 0.7295 0.0736 C 0 0 0 0 0 0 5.7882 8.7123 4.3190 H 0 0 0 0 0 0 7.4582 8.1893 4.0970 H 0 0 0 0 0 0 7.0536 9.9030 4.0246 H 0 0 0 0 0 0 7.3922 8.9973 1.7109 H 0 0 0 0 0 0 5.7258 9.5191 1.9323 H 0 0 0 0 0 0 5.0646 5.9009 -1.6318 H 0 0 0 0 0 0 4.2955 3.5616 -1.9400 H 0 0 0 0 0 0 4.6189 2.8812 2.2998 H 0 0 0 0 0 0 5.3886 5.2068 2.6297 H 0 0 0 0 0 0 4.3574 -1.4861 -0.3521 H 0 0 0 0 0 0 1.6025 3.0217 0.6758 H 0 0 0 0 0 0 1.5400 2.9505 -1.0855 H 0 0 0 0 0 0 0.5501 1.8603 -0.1171 H 0 0 0 0 0 0 0.6701 -0.4310 -1.1443 H 0 0 0 0 0 0 2.9214 -1.9067 1.1165 H 0 0 0 0 0 0 0.4153 -4.0459 0.3718 H 0 0 0 0 0 0 0.9287 -5.4096 1.3841 H 0 0 0 0 0 0 6.6941 1.4059 -0.6741 H 0 0 0 0 0 0 6.5551 1.1030 1.0599 H 0 0 0 0 0 0 6.7518 -0.2441 -0.0584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 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 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03956580 > -17.3012 > 5.29095e-05 > 1 > ZINC03956580-782 $$$$ ZINC03962037 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.8054 -0.4895 0.4971 C 0 0 0 0 0 0 4.8027 0.9066 0.6705 C 0 0 0 0 0 0 3.6645 1.6707 0.3498 C 0 0 0 0 0 0 2.5060 1.0244 -0.1522 C 0 0 0 0 0 0 2.5228 -0.3785 -0.3283 C 0 0 0 0 0 0 3.6641 -1.1508 -0.0145 C 0 0 0 0 0 0 3.6078 -2.5700 -0.1909 N 0 0 0 0 0 0 4.6607 -3.3854 -0.4139 C 0 0 0 0 0 0 5.8538 -3.1163 -0.5126 O 0 0 0 0 0 0 4.1456 -4.5931 -0.5274 N 0 0 0 0 0 0 4.6674 -5.4328 -0.7086 H 0 0 0 0 0 0 2.7922 -4.4862 -0.3923 C 0 0 0 0 0 0 2.4296 -3.2680 -0.1907 N 0 0 0 0 0 0 1.2676 1.7842 -0.5287 C 0 0 0 0 0 0 1.3025 2.8004 -1.2181 O 0 0 0 0 0 0 0.1283 1.2658 -0.0645 N 0 0 0 0 0 0 -1.2001 1.7924 -0.3287 C 0 0 0 0 0 0 -2.2606 0.7006 -0.0609 C 0 0 0 0 0 0 -2.1227 -0.4630 -1.0807 C 0 0 0 0 0 0 -2.9725 -1.7147 -0.7808 C 0 0 0 0 0 0 -4.4050 -1.6966 -1.3404 C 0 0 0 0 0 0 -5.1943 -0.3913 -1.1467 C 0 0 0 0 0 0 -4.8586 0.3937 0.1323 C 0 0 0 0 0 0 -3.6628 1.3480 -0.0483 C 0 0 0 0 0 0 -1.9803 0.1988 1.2361 O 0 0 0 0 0 0 3.7315 3.3758 0.6383 Cl 0 0 0 0 0 0 5.6959 -1.0362 0.7704 H 0 0 0 0 0 0 5.6812 1.3976 1.0625 H 0 0 0 0 0 0 1.6462 -0.8675 -0.7281 H 0 0 0 0 0 0 2.1697 -5.3800 -0.4623 H 0 0 0 0 0 0 0.1554 0.4348 0.5109 H 0 0 0 0 0 0 -1.3552 2.6630 0.3107 H 0 0 0 0 0 0 -1.2722 2.1457 -1.3598 H 0 0 0 0 0 0 -2.3299 -0.1062 -2.0903 H 0 0 0 0 0 0 -1.0831 -0.7904 -1.1029 H 0 0 0 0 0 0 -2.9990 -1.9053 0.2923 H 0 0 0 0 0 0 -2.4668 -2.5841 -1.2019 H 0 0 0 0 0 0 -4.9552 -2.5153 -0.8744 H 0 0 0 0 0 0 -4.3824 -1.9326 -2.4052 H 0 0 0 0 0 0 -6.2571 -0.6381 -1.1456 H 0 0 0 0 0 0 -5.0545 0.2518 -2.0166 H 0 0 0 0 0 0 -4.7113 -0.2743 0.9820 H 0 0 0 0 0 0 -5.7277 1.0021 0.3851 H 0 0 0 0 0 0 -3.7002 2.0927 0.7479 H 0 0 0 0 0 0 -3.8038 1.9160 -0.9691 H 0 0 0 0 0 0 -2.1384 0.8857 1.8663 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03962037 > 0.491806 > 0.000101649 > 1 > ZINC03962037-783 $$$$ ZINC03962078 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.1657 3.1644 0.8179 C 0 0 0 0 0 0 2.3704 1.9073 1.1819 C 0 0 0 0 0 0 1.0774 1.9866 0.6053 O 0 0 0 0 0 0 0.2155 0.9825 0.7989 C 0 0 0 0 0 0 0.4565 -0.0254 1.4612 O 0 0 0 0 0 0 -0.9563 1.2985 0.1418 N 0 0 0 0 0 0 -2.1573 0.5490 0.0774 C 0 0 0 0 0 0 -2.2001 -0.8553 0.2309 C 0 0 0 0 0 0 -3.4187 -1.5470 0.0973 C 0 0 0 0 0 0 -4.6075 -0.8473 -0.2018 C 0 0 0 0 0 0 -4.5625 0.5547 -0.3576 C 0 0 0 0 0 0 -3.3461 1.2538 -0.2130 C 0 0 0 0 0 0 -3.3186 2.5942 -0.3319 N 0 0 0 0 0 0 -5.7854 -1.4851 -0.3429 N 0 0 0 0 0 0 -6.0516 -2.9037 -0.1829 C 0 0 0 0 0 0 -7.4768 -3.2124 -0.5017 C 0 0 0 0 0 0 -8.0959 -3.1898 -1.7301 C 0 0 0 0 0 0 -9.4787 -3.5380 -1.6480 C 0 0 0 0 0 0 -9.8901 -3.8187 -0.3727 C 0 0 0 0 0 0 -8.5864 -3.6636 0.7675 S 0 0 0 0 0 0 -7.4020 -2.8434 -3.0127 C 0 0 0 0 0 0 4.1660 3.1280 1.2494 H 0 0 0 0 0 0 3.2710 3.2620 -0.2628 H 0 0 0 0 0 0 2.6727 4.0621 1.1913 H 0 0 0 0 0 0 2.2869 1.8148 2.2659 H 0 0 0 0 0 0 2.8844 1.0172 0.8158 H 0 0 0 0 0 0 -0.9666 2.1945 -0.3173 H 0 0 0 0 0 0 -1.3056 -1.4229 0.4372 H 0 0 0 0 0 0 -3.4196 -2.6194 0.2202 H 0 0 0 0 0 0 -5.4683 1.0963 -0.5843 H 0 0 0 0 0 0 -2.6300 3.0605 0.2393 H 0 0 0 0 0 0 -4.2092 3.0687 -0.3421 H 0 0 0 0 0 0 -6.6103 -0.9294 -0.5180 H 0 0 0 0 0 0 -5.3952 -3.4777 -0.8383 H 0 0 0 0 0 0 -5.8215 -3.2023 0.8410 H 0 0 0 0 0 0 -10.1175 -3.5713 -2.5190 H 0 0 0 0 0 0 -10.8735 -4.1075 -0.0312 H 0 0 0 0 0 0 -6.5570 -3.5076 -3.1941 H 0 0 0 0 0 0 -8.0723 -2.9243 -3.8684 H 0 0 0 0 0 0 -7.0190 -1.8231 -2.9904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 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 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03962078 > -31.8976 > 7.49117e-05 > 1 > ZINC03962078-784 $$$$ ZINC03962079 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -11.1332 -6.1441 0.0577 C 0 0 0 0 0 0 -11.1095 -4.6138 0.1309 C 0 0 0 0 0 0 -9.7962 -4.0322 -0.2754 C 0 0 0 0 0 0 -9.4693 -3.4522 -1.4740 C 0 0 0 0 0 0 -8.1171 -3.0039 -1.5274 C 0 0 0 0 0 0 -7.4228 -3.2462 -0.3703 C 0 0 0 0 0 0 -8.4308 -4.0389 0.8120 S 0 0 0 0 0 0 -6.0004 -2.9139 -0.0749 C 0 0 0 0 0 0 -5.7504 -1.4962 -0.2687 N 0 0 0 0 0 0 -4.5759 -0.8468 -0.1493 C 0 0 0 0 0 0 -3.3753 -1.5342 0.1320 C 0 0 0 0 0 0 -2.1617 -0.8302 0.2447 C 0 0 0 0 0 0 -2.1352 0.5740 0.0882 C 0 0 0 0 0 0 -3.3352 1.2666 -0.1849 C 0 0 0 0 0 0 -4.5469 0.5552 -0.3086 C 0 0 0 0 0 0 -3.3227 2.6069 -0.3071 N 0 0 0 0 0 0 -0.9405 1.3350 0.1317 N 0 0 0 0 0 0 0.2433 1.0326 0.7735 C 0 0 0 0 0 0 0.5022 0.0307 1.4379 O 0 0 0 0 0 0 1.0935 2.0432 0.5626 O 0 0 0 0 0 0 2.3953 1.9781 1.1210 C 0 0 0 0 0 0 3.1744 3.2400 0.7390 C 0 0 0 0 0 0 -10.3816 -6.5810 0.7160 H 0 0 0 0 0 0 -12.1058 -6.5344 0.3575 H 0 0 0 0 0 0 -10.9313 -6.4913 -0.9559 H 0 0 0 0 0 0 -11.3451 -4.2963 1.1474 H 0 0 0 0 0 0 -11.9007 -4.2085 -0.5009 H 0 0 0 0 0 0 -10.1460 -3.3366 -2.3081 H 0 0 0 0 0 0 -7.6993 -2.5262 -2.4017 H 0 0 0 0 0 0 -5.3468 -3.4944 -0.7276 H 0 0 0 0 0 0 -5.7543 -3.1878 0.9523 H 0 0 0 0 0 0 -6.5820 -0.9421 -0.4131 H 0 0 0 0 0 0 -3.3629 -2.6062 0.2565 H 0 0 0 0 0 0 -1.2583 -1.3885 0.4375 H 0 0 0 0 0 0 -5.4610 1.0880 -0.5223 H 0 0 0 0 0 0 -2.6278 3.0818 0.2493 H 0 0 0 0 0 0 -4.2171 3.0740 -0.3052 H 0 0 0 0 0 0 -0.9655 2.2286 -0.3314 H 0 0 0 0 0 0 2.3280 1.8907 2.2065 H 0 0 0 0 0 0 2.9117 1.0905 0.7522 H 0 0 0 0 0 0 2.6790 4.1355 1.1147 H 0 0 0 0 0 0 4.1810 3.2145 1.1563 H 0 0 0 0 0 0 3.2634 3.3327 -0.3436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC03962079 > -35.7049 > 7.26911e-05 > 1 > ZINC03962079-785 $$$$ ZINC03963079 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.9533 -5.1239 1.9793 C 0 0 0 0 0 0 3.8111 -5.5505 0.7783 C 0 0 0 0 0 0 5.0250 -4.6356 0.5313 C 0 0 1 0 0 0 5.6582 -4.6691 1.4214 H 0 0 0 0 0 0 5.8585 -5.1141 -0.6668 C 0 0 0 0 0 0 4.5797 -3.2624 0.3187 N 0 0 0 0 0 0 5.2693 -2.1618 0.6505 C 0 0 0 0 0 0 6.4004 -2.2031 1.1279 O 0 0 0 0 0 0 4.6346 -0.8597 0.3631 C 0 0 0 0 0 0 5.2006 0.3782 0.1992 C 0 0 0 0 0 0 4.2415 1.4069 -0.0432 C 0 0 0 0 0 0 2.9480 0.9521 -0.0342 C 0 0 0 0 0 0 2.8896 -0.7758 0.2478 S 0 0 0 0 0 0 1.6838 1.6839 -0.2586 C 0 0 0 0 0 0 1.7105 2.7752 -0.8234 O 0 0 0 0 0 0 0.5750 1.1273 0.2531 N 0 0 0 0 0 0 -0.7717 1.5645 0.1826 C 0 0 0 0 0 0 -1.2639 2.4230 -0.8284 C 0 0 0 0 0 0 -2.6323 2.7525 -0.8716 C 0 0 0 0 0 0 -3.5171 2.2179 0.0839 C 0 0 0 0 0 0 -3.0338 1.3592 1.0894 C 0 0 0 0 0 0 -1.6629 1.0388 1.1457 C 0 0 0 0 0 0 -1.2038 0.2439 2.1282 N 0 0 0 0 0 0 3.5511 -5.0772 2.8902 H 0 0 0 0 0 0 2.5006 -4.1440 1.8276 H 0 0 0 0 0 0 2.1452 -5.8354 2.1503 H 0 0 0 0 0 0 3.1861 -5.5923 -0.1149 H 0 0 0 0 0 0 4.1630 -6.5697 0.9454 H 0 0 0 0 0 0 6.7367 -4.4827 -0.8094 H 0 0 0 0 0 0 6.2147 -6.1333 -0.5145 H 0 0 0 0 0 0 5.2817 -5.0970 -1.5919 H 0 0 0 0 0 0 3.6691 -3.1310 -0.0911 H 0 0 0 0 0 0 6.2638 0.5677 0.2420 H 0 0 0 0 0 0 4.5198 2.4378 -0.2101 H 0 0 0 0 0 0 0.6886 0.2799 0.7864 H 0 0 0 0 0 0 -0.6099 2.8255 -1.5876 H 0 0 0 0 0 0 -3.0023 3.4088 -1.6460 H 0 0 0 0 0 0 -4.5677 2.4668 0.0457 H 0 0 0 0 0 0 -3.7255 0.9599 1.8165 H 0 0 0 0 0 0 -0.3456 0.5629 2.5539 H 0 0 0 0 0 0 -1.8867 -0.0179 2.8245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03963079 > 3_R_6_2_5_4 > -19.144 > 7.13449e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03963079-786 $$$$ ZINC03968680 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.1952 2.9814 0.7593 C 0 0 0 0 0 0 2.4959 2.5612 1.1015 C 0 0 0 0 0 0 2.7508 1.2026 1.3618 C 0 0 0 0 0 0 1.7048 0.2655 1.2795 C 0 0 0 0 0 0 0.4045 0.6876 0.9370 C 0 0 0 0 0 0 0.1376 2.0494 0.6708 C 0 0 0 0 0 0 -1.2116 2.4852 0.3225 C 0 0 0 0 0 0 -1.6878 3.3183 -0.6587 C 0 0 0 0 0 0 -3.0989 3.3291 -0.4143 C 0 0 0 0 0 0 -3.4566 2.5682 0.6074 N 0 0 0 0 0 0 -2.2962 2.0563 1.0507 N 0 0 0 0 0 0 -2.2548 1.4426 1.8536 H 0 0 0 0 0 0 -0.9000 3.9967 -1.6608 C 0 0 0 0 0 0 -1.2887 4.9388 -2.5520 C 0 0 0 0 0 0 -2.6242 5.4364 -2.6249 C 0 0 0 0 0 0 -3.6898 5.8767 -2.7360 N 0 0 0 0 0 0 -0.3103 5.4938 -3.4915 C 0 0 0 0 0 0 0.8812 5.1833 -3.5143 O 0 0 0 0 0 0 -0.8067 6.3991 -4.3550 N 0 0 0 0 0 0 -0.0337 7.0861 -5.3844 C 0 0 0 0 0 0 0.6522 8.3382 -4.8002 C 0 0 0 0 0 0 1.4061 9.1245 -5.8848 C 0 0 0 0 0 0 0.4785 9.4994 -7.0513 C 0 0 0 0 0 0 -0.2015 8.2526 -7.6386 C 0 0 0 0 0 0 -0.9594 7.4681 -6.5555 C 0 0 0 0 0 0 3.9986 0.7976 1.6918 F 0 0 0 0 0 0 1.0092 4.0285 0.5681 H 0 0 0 0 0 0 3.3008 3.2786 1.1660 H 0 0 0 0 0 0 1.9058 -0.7772 1.4767 H 0 0 0 0 0 0 -0.3874 -0.0438 0.8654 H 0 0 0 0 0 0 -3.8824 3.8513 -0.9432 H 0 0 0 0 0 0 0.1391 3.7021 -1.7119 H 0 0 0 0 0 0 -1.7882 6.6341 -4.3079 H 0 0 0 0 0 0 0.7354 6.4109 -5.7675 H 0 0 0 0 0 0 -0.0899 8.9878 -4.3338 H 0 0 0 0 0 0 1.3492 8.0495 -4.0118 H 0 0 0 0 0 0 2.2382 8.5247 -6.2566 H 0 0 0 0 0 0 1.8454 10.0247 -5.4535 H 0 0 0 0 0 0 1.0461 10.0146 -7.8274 H 0 0 0 0 0 0 -0.2796 10.2041 -6.7063 H 0 0 0 0 0 0 0.5496 7.6085 -8.0984 H 0 0 0 0 0 0 -0.8867 8.5433 -8.4358 H 0 0 0 0 0 0 -1.3968 6.5709 -6.9959 H 0 0 0 0 0 0 -1.7920 8.0734 -6.1935 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 32 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 33 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03968680 > 24.6549 > 8.30754e-05 > 1 > ZINC03968680-787 $$$$ ZINC03968680 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.1505 2.9948 0.6624 C 0 0 0 0 0 0 2.4694 2.6190 0.9874 C 0 0 0 0 0 0 2.7565 1.2873 1.3397 C 0 0 0 0 0 0 1.7243 0.3318 1.3692 C 0 0 0 0 0 0 0.4060 0.7083 1.0430 C 0 0 0 0 0 0 0.1077 2.0415 0.6819 C 0 0 0 0 0 0 -1.2688 2.4230 0.3382 C 0 0 0 0 0 0 -1.7442 3.2741 -0.7158 C 0 0 0 0 0 0 -3.1024 3.2933 -0.5243 C 0 0 0 0 0 0 -3.3717 2.4821 0.5489 N 0 0 0 0 0 0 -2.2614 1.9426 1.0766 N 0 0 0 0 0 0 -4.2908 2.2898 0.9271 H 0 0 0 0 0 0 -0.9481 3.9486 -1.7152 C 0 0 0 0 0 0 -1.3209 4.9102 -2.5927 C 0 0 0 0 0 0 -2.6460 5.4358 -2.6452 C 0 0 0 0 0 0 -3.7144 5.8774 -2.7255 N 0 0 0 0 0 0 -0.3384 5.4552 -3.5337 C 0 0 0 0 0 0 0.8445 5.1167 -3.5725 O 0 0 0 0 0 0 -0.8209 6.3844 -4.3796 N 0 0 0 0 0 0 -0.0392 7.0673 -5.4055 C 0 0 0 0 0 0 0.6824 8.2932 -4.8090 C 0 0 0 0 0 0 1.4472 9.0762 -5.8883 C 0 0 0 0 0 0 0.5201 9.4911 -7.0416 C 0 0 0 0 0 0 -0.1955 8.2703 -7.6412 C 0 0 0 0 0 0 -0.9644 7.4893 -6.5633 C 0 0 0 0 0 0 4.0229 0.9271 1.6525 F 0 0 0 0 0 0 0.9405 4.0227 0.4068 H 0 0 0 0 0 0 3.2638 3.3503 0.9707 H 0 0 0 0 0 0 1.9464 -0.6885 1.6440 H 0 0 0 0 0 0 -0.3852 -0.0273 1.0701 H 0 0 0 0 0 0 -3.9037 3.7894 -1.0523 H 0 0 0 0 0 0 0.0831 3.6282 -1.7772 H 0 0 0 0 0 0 -1.7952 6.6435 -4.3214 H 0 0 0 0 0 0 0.7099 6.3790 -5.8049 H 0 0 0 0 0 0 -0.0391 8.9542 -4.3268 H 0 0 0 0 0 0 1.3786 7.9756 -4.0309 H 0 0 0 0 0 0 2.2610 8.4613 -6.2755 H 0 0 0 0 0 0 1.9124 9.9588 -5.4478 H 0 0 0 0 0 0 1.0945 10.0031 -7.8149 H 0 0 0 0 0 0 -0.2172 10.2096 -6.6804 H 0 0 0 0 0 0 0.5357 7.6145 -8.1162 H 0 0 0 0 0 0 -0.8792 8.5896 -8.4287 H 0 0 0 0 0 0 -1.4273 6.6097 -7.0132 H 0 0 0 0 0 0 -1.7786 8.1099 -6.1859 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 31 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 13 14 2 0 0 0 13 32 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 33 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03968680 > 26.5616 > 9.82259e-05 > 1 > ZINC03968680-788 $$$$ ZINC03968681 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.7506 -1.2439 1.3311 C 0 0 0 0 0 0 9.1458 -1.0520 1.2826 C 0 0 0 0 0 0 9.8712 -0.8602 2.4725 C 0 0 0 0 0 0 9.2011 -0.8615 3.7095 C 0 0 0 0 0 0 7.8058 -1.0546 3.7560 C 0 0 0 0 0 0 7.0670 -1.2450 2.5668 C 0 0 0 0 0 0 5.6225 -1.4488 2.6140 C 0 0 0 0 0 0 4.5969 -0.9207 1.8719 C 0 0 0 0 0 0 3.4424 -1.5749 2.4096 C 0 0 0 0 0 0 3.7254 -2.3938 3.4116 N 0 0 0 0 0 0 5.0622 -2.3161 3.5223 N 0 0 0 0 0 0 5.5749 -2.8710 4.1941 H 0 0 0 0 0 0 4.7228 0.0512 0.8092 C 0 0 0 0 0 0 3.9356 0.3372 -0.2559 C 0 0 0 0 0 0 4.3004 1.4297 -1.0986 C 0 0 0 0 0 0 4.5675 2.3415 -1.7603 N 0 0 0 0 0 0 2.7369 -0.4103 -0.6368 C 0 0 0 0 0 0 2.5504 -1.6042 -0.4118 O 0 0 0 0 0 0 1.8221 0.3214 -1.2983 N 0 0 0 0 0 0 0.5516 -0.1887 -1.8035 C 0 0 0 0 0 0 -0.5195 -0.1698 -0.6934 C 0 0 0 0 0 0 -1.8877 -0.6271 -1.2243 C 0 0 0 0 0 0 -2.3305 0.2155 -2.4308 C 0 0 0 0 0 0 -1.2670 0.1931 -3.5401 C 0 0 0 0 0 0 0.1006 0.6550 -3.0114 C 0 0 0 0 0 0 11.2105 -0.6755 2.4278 F 0 0 0 0 0 0 7.2027 -1.4009 0.4131 H 0 0 0 0 0 0 9.6637 -1.0541 0.3348 H 0 0 0 0 0 0 9.7618 -0.7111 4.6203 H 0 0 0 0 0 0 7.3015 -1.0423 4.7114 H 0 0 0 0 0 0 2.4057 -1.4623 2.1269 H 0 0 0 0 0 0 5.5828 0.7004 0.8934 H 0 0 0 0 0 0 2.0092 1.2977 -1.4720 H 0 0 0 0 0 0 0.6877 -1.2188 -2.1422 H 0 0 0 0 0 0 -0.2163 -0.8181 0.1304 H 0 0 0 0 0 0 -0.6109 0.8348 -0.2783 H 0 0 0 0 0 0 -2.6338 -0.5645 -0.4313 H 0 0 0 0 0 0 -1.8330 -1.6782 -1.5117 H 0 0 0 0 0 0 -2.5113 1.2439 -2.1146 H 0 0 0 0 0 0 -3.2797 -0.1583 -2.8173 H 0 0 0 0 0 0 -1.5801 0.8293 -4.3688 H 0 0 0 0 0 0 -1.1807 -0.8169 -3.9436 H 0 0 0 0 0 0 0.0377 1.7077 -2.7316 H 0 0 0 0 0 0 0.8400 0.5901 -3.8111 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 32 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 33 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03968681 > 30.1645 > 7.55663e-05 > 1 > ZINC03968681-789 $$$$ ZINC03968681 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.6972 -1.1611 1.3415 C 0 0 0 0 0 0 9.0799 -0.9193 1.2146 C 0 0 0 0 0 0 9.8763 -0.7622 2.3641 C 0 0 0 0 0 0 9.2907 -0.8499 3.6404 C 0 0 0 0 0 0 7.9080 -1.0917 3.7662 C 0 0 0 0 0 0 7.0983 -1.2447 2.6184 C 0 0 0 0 0 0 5.6564 -1.4886 2.7565 C 0 0 0 0 0 0 4.5683 -0.9394 1.9990 C 0 0 0 0 0 0 3.4656 -1.5468 2.5406 C 0 0 0 0 0 0 3.9061 -2.3620 3.5524 N 0 0 0 0 0 0 5.2403 -2.3239 3.7002 N 0 0 0 0 0 0 3.3189 -2.9451 4.1345 H 0 0 0 0 0 0 4.6614 0.0188 0.9198 C 0 0 0 0 0 0 3.8546 0.3070 -0.1314 C 0 0 0 0 0 0 4.2286 1.3883 -0.9852 C 0 0 0 0 0 0 4.4898 2.2852 -1.6690 N 0 0 0 0 0 0 2.6298 -0.4155 -0.4889 C 0 0 0 0 0 0 2.3603 -1.5676 -0.1543 O 0 0 0 0 0 0 1.7823 0.2885 -1.2620 N 0 0 0 0 0 0 0.5104 -0.2063 -1.7786 C 0 0 0 0 0 0 -0.6096 -0.0140 -0.7354 C 0 0 0 0 0 0 -1.9748 -0.4539 -1.2884 C 0 0 0 0 0 0 -2.3107 0.2779 -2.5974 C 0 0 0 0 0 0 -1.1986 0.0832 -3.6400 C 0 0 0 0 0 0 0.1663 0.5268 -3.0895 C 0 0 0 0 0 0 11.2037 -0.5292 2.2416 F 0 0 0 0 0 0 7.0976 -1.2969 0.4538 H 0 0 0 0 0 0 9.5354 -0.8588 0.2374 H 0 0 0 0 0 0 9.9048 -0.7339 4.5209 H 0 0 0 0 0 0 7.4617 -1.1630 4.7478 H 0 0 0 0 0 0 2.4138 -1.4639 2.3084 H 0 0 0 0 0 0 5.5299 0.6604 0.9765 H 0 0 0 0 0 0 2.0326 1.2290 -1.5313 H 0 0 0 0 0 0 0.6034 -1.2720 -2.0022 H 0 0 0 0 0 0 -0.3834 -0.5852 0.1663 H 0 0 0 0 0 0 -0.6633 1.0328 -0.4331 H 0 0 0 0 0 0 -2.7534 -0.2688 -0.5475 H 0 0 0 0 0 0 -1.9668 -1.5309 -1.4629 H 0 0 0 0 0 0 -2.4474 1.3421 -2.3993 H 0 0 0 0 0 0 -3.2602 -0.0849 -2.9935 H 0 0 0 0 0 0 -1.4349 0.6439 -4.5452 H 0 0 0 0 0 0 -1.1510 -0.9668 -3.9327 H 0 0 0 0 0 0 0.1506 1.6052 -2.9237 H 0 0 0 0 0 0 0.9380 0.3396 -3.8378 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 31 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 13 14 2 0 0 0 13 32 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 33 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03968681 > 31.5772 > 0.000142652 > 1 > ZINC03968681-790 $$$$ ZINC03969806 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.2673 4.6055 -0.1721 C 0 0 0 0 0 0 -0.7030 3.2458 0.0549 C 0 0 0 0 0 0 -1.2483 2.0288 0.3509 C 0 0 0 0 0 0 -0.1595 1.1176 0.4407 C 0 0 0 0 0 0 0.9745 1.8400 0.1940 C 0 0 0 0 0 0 0.6494 3.1406 -0.0429 O 0 0 0 0 0 0 2.3549 1.4753 0.1466 C 0 0 0 0 0 0 3.4433 2.2321 -0.1132 C 0 0 0 0 0 0 3.3451 3.6261 -0.4125 C 0 0 0 0 0 0 3.3291 4.7545 -0.6756 N 0 0 0 0 0 0 4.7711 1.6179 -0.1109 C 0 0 0 0 0 0 4.9465 0.3989 -0.0831 O 0 0 0 0 0 0 5.7847 2.5100 -0.1303 N 0 0 0 0 0 0 7.1340 2.3086 -0.1710 C 0 0 0 0 0 0 8.0967 3.3042 -0.1248 C 0 0 0 0 0 0 9.4452 2.7960 -0.1409 C 0 0 0 0 0 0 9.4872 1.4308 -0.2526 C 0 0 0 0 0 0 7.9005 0.7366 -0.3217 S 0 0 0 0 0 0 10.7184 0.5860 -0.2911 C 0 0 0 0 0 0 11.9845 1.4267 -0.5261 C 0 0 0 0 0 0 11.9522 2.7305 0.2928 C 0 0 0 0 0 0 10.7223 3.5983 -0.0449 C 0 0 0 0 0 0 7.7330 4.7544 -0.0205 C 0 0 0 0 0 0 6.7650 5.1578 0.6141 O 0 0 0 0 0 0 8.4629 5.5902 -0.7478 N 0 0 0 0 0 0 -0.8890 5.3079 0.5706 H 0 0 0 0 0 0 -0.9902 4.9775 -1.1586 H 0 0 0 0 0 0 -2.3551 4.5946 -0.1065 H 0 0 0 0 0 0 -2.2996 1.8196 0.4861 H 0 0 0 0 0 0 -0.2012 0.0606 0.6596 H 0 0 0 0 0 0 2.5193 0.4273 0.3561 H 0 0 0 0 0 0 5.5279 3.4884 -0.0585 H 0 0 0 0 0 0 10.8066 0.0567 0.6585 H 0 0 0 0 0 0 10.6275 -0.1806 -1.0616 H 0 0 0 0 0 0 12.8747 0.8406 -0.2954 H 0 0 0 0 0 0 12.0501 1.6831 -1.5844 H 0 0 0 0 0 0 11.9217 2.4704 1.3520 H 0 0 0 0 0 0 12.8687 3.3024 0.1449 H 0 0 0 0 0 0 10.6286 4.3863 0.7035 H 0 0 0 0 0 0 10.9070 4.0970 -0.9963 H 0 0 0 0 0 0 9.1993 5.2312 -1.3311 H 0 0 0 0 0 0 8.2080 6.5647 -0.7418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 3 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03969806 > -14.1031 > 5.35673e-05 > 1 > ZINC03969806-791 $$$$ ZINC03969807 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.6051 1.0037 -3.1701 C 0 0 0 0 0 0 0.5521 0.5705 -2.3387 C 0 0 0 0 0 0 1.8742 0.9111 -2.3007 C 0 0 0 0 0 0 2.4517 0.1406 -1.2535 C 0 0 0 0 0 0 1.4451 -0.6205 -0.7273 C 0 0 0 0 0 0 0.2831 -0.3659 -1.3903 O 0 0 0 0 0 0 1.4210 -1.5643 0.3490 C 0 0 0 0 0 0 0.4167 -2.0805 1.0902 C 0 0 0 0 0 0 0.6984 -3.0730 2.0730 C 0 0 0 0 0 0 0.9744 -3.8917 2.8438 N 0 0 0 0 0 0 -0.9713 -1.6560 0.9746 C 0 0 0 0 0 0 -1.3340 -0.4800 0.9919 O 0 0 0 0 0 0 -1.8132 -2.6991 0.8418 N 0 0 0 0 0 0 -3.1728 -2.7097 0.7578 C 0 0 0 0 0 0 -3.9443 -3.7541 0.2761 C 0 0 0 0 0 0 -5.3610 -3.5159 0.3990 C 0 0 0 0 0 0 -5.6389 -2.2797 0.9229 C 0 0 0 0 0 0 -4.1971 -1.3933 1.2991 S 0 0 0 0 0 0 -6.9974 -1.7178 1.1872 C 0 0 0 0 0 0 -8.1024 -2.5413 0.5049 C 0 0 0 0 0 0 -7.8380 -4.0524 0.6369 C 0 0 0 0 0 0 -6.4810 -4.4597 0.0264 C 0 0 0 0 0 0 -3.3252 -5.0053 -0.2729 C 0 0 0 0 0 0 -2.2655 -5.4676 0.1388 O 0 0 0 0 0 0 -3.9341 -5.5429 -1.3220 N 0 0 0 0 0 0 -0.8763 0.2288 -3.8867 H 0 0 0 0 0 0 -1.4743 1.2036 -2.5428 H 0 0 0 0 0 0 -0.3707 1.9133 -3.7227 H 0 0 0 0 0 0 2.3631 1.6317 -2.9399 H 0 0 0 0 0 0 3.4793 0.1487 -0.9209 H 0 0 0 0 0 0 2.4018 -1.9526 0.5807 H 0 0 0 0 0 0 -1.3929 -3.6161 0.7462 H 0 0 0 0 0 0 -7.1662 -1.7084 2.2647 H 0 0 0 0 0 0 -7.0468 -0.6784 0.8604 H 0 0 0 0 0 0 -9.0777 -2.2763 0.9146 H 0 0 0 0 0 0 -8.1338 -2.2855 -0.5551 H 0 0 0 0 0 0 -7.8411 -4.3107 1.6970 H 0 0 0 0 0 0 -8.6443 -4.6269 0.1799 H 0 0 0 0 0 0 -6.2466 -5.4793 0.3353 H 0 0 0 0 0 0 -6.5881 -4.4816 -1.0581 H 0 0 0 0 0 0 -4.7531 -5.0986 -1.7008 H 0 0 0 0 0 0 -3.5208 -6.3581 -1.7446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 3 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03969807 > -7.41705 > 5.40189e-05 > 1 > ZINC03969807-792 $$$$ ZINC03969858 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.3792 -10.0863 -2.0042 C 0 0 0 0 0 0 2.2385 -8.6031 -2.1268 C 0 0 0 0 0 0 2.2285 -7.8144 -3.2413 C 0 0 0 0 0 0 2.0444 -6.4723 -2.8073 C 0 0 0 0 0 0 1.9842 -6.4512 -1.4403 C 0 0 0 0 0 0 2.0958 -7.7730 -1.0195 N 0 0 0 0 0 0 2.0681 -8.2074 0.3221 C 0 0 0 0 0 0 0.9028 -8.8042 0.8438 C 0 0 0 0 0 0 0.8746 -9.2367 2.1844 C 0 0 0 0 0 0 2.0109 -9.0722 3.0016 C 0 0 0 0 0 0 3.1760 -8.4759 2.4791 C 0 0 0 0 0 0 3.2052 -8.0432 1.1385 C 0 0 0 0 0 0 1.8142 -5.3260 -0.4645 C 0 0 0 0 0 0 1.9624 -5.2842 -3.6809 C 0 0 0 0 0 0 1.3393 -5.2195 -4.8079 N 0 0 0 0 0 0 0.5936 -6.2772 -5.2117 N 0 0 0 0 0 0 -0.0252 -6.3649 -6.3999 C 0 0 0 0 0 0 0.0019 -5.4709 -7.2452 O 0 0 0 0 0 0 -0.8129 -7.6445 -6.6862 C 0 0 0 0 0 0 0.1026 -8.8170 -6.5397 C 0 0 0 0 0 0 0.1349 -9.5690 -5.4304 N 0 0 0 0 0 0 1.0762 -10.5844 -5.5106 N 0 0 0 0 0 0 1.7170 -10.5757 -6.6794 C 0 0 0 0 0 0 1.2306 -9.3155 -7.7979 S 0 0 0 0 0 0 2.7021 -11.4834 -7.0031 N 0 0 0 0 0 0 3.1889 -10.3496 -1.3235 H 0 0 0 0 0 0 1.4585 -10.5338 -1.6299 H 0 0 0 0 0 0 2.5955 -10.5373 -2.9728 H 0 0 0 0 0 0 2.3423 -8.1721 -4.2549 H 0 0 0 0 0 0 0.0345 -8.9279 0.2127 H 0 0 0 0 0 0 -0.0184 -9.6946 2.5846 H 0 0 0 0 0 0 1.9890 -9.4047 4.0298 H 0 0 0 0 0 0 4.0476 -8.3513 3.1052 H 0 0 0 0 0 0 4.0965 -7.5877 0.7321 H 0 0 0 0 0 0 1.0374 -5.5555 0.2655 H 0 0 0 0 0 0 2.7419 -5.1411 0.0771 H 0 0 0 0 0 0 1.5281 -4.4010 -0.9643 H 0 0 0 0 0 0 2.4676 -4.3832 -3.3321 H 0 0 0 0 0 0 0.5550 -7.0474 -4.5538 H 0 0 0 0 0 0 -1.2156 -7.6207 -7.6988 H 0 0 0 0 0 0 -1.6506 -7.7309 -5.9940 H 0 0 0 0 0 0 3.0654 -12.0761 -6.2729 H 0 0 0 0 0 0 3.3029 -11.3136 -7.7944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03969858 > -2.45923 > 8.99079e-05 > 1 > ZINC03969858-793 $$$$ ZINC03970212 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.9454 11.0209 3.0563 C 0 0 0 0 0 0 -4.7697 10.1037 3.0405 C 0 0 0 0 0 0 -3.4882 10.3670 3.4535 C 0 0 0 0 0 0 -2.6105 9.2536 3.2970 C 0 0 0 0 0 0 -3.2306 8.1523 2.7663 C 0 0 0 0 0 0 -4.9173 8.4678 2.4483 S 0 0 0 0 0 0 -2.6679 6.8421 2.4639 C 0 0 0 0 0 0 -3.3240 5.6938 1.9260 C 0 0 0 0 0 0 -2.3249 4.7696 1.8463 C 0 0 0 0 0 0 -1.1695 5.3385 2.3259 N 0 0 0 0 0 0 -0.2815 4.8759 2.4581 H 0 0 0 0 0 0 -1.3738 6.6176 2.6997 N 0 0 0 0 0 0 -2.4758 3.3916 1.3309 C 0 0 0 0 0 0 -3.5772 2.8444 1.3008 O 0 0 0 0 0 0 -1.3570 2.8370 0.8406 N 0 0 0 0 0 0 -1.2660 1.5704 0.3598 N 0 0 0 0 0 0 -0.1825 1.1817 -0.2249 C 0 0 0 0 0 0 0.9673 2.0360 -0.5986 C 0 0 0 0 0 0 0.7644 3.2748 -1.2498 C 0 0 0 0 0 0 1.8593 4.0813 -1.6115 C 0 0 0 0 0 0 3.1722 3.6542 -1.3392 C 0 0 0 0 0 0 3.3988 2.4073 -0.7080 C 0 0 0 0 0 0 2.2944 1.6080 -0.3482 C 0 0 0 0 0 0 2.5657 0.4163 0.2585 O 0 0 0 0 0 0 4.6469 1.9004 -0.4081 O 0 0 0 0 0 0 5.7852 2.6700 -0.7691 C 0 0 0 0 0 0 -6.7436 10.6142 3.6775 H 0 0 0 0 0 0 -5.6773 12.0008 3.4520 H 0 0 0 0 0 0 -6.3395 11.1607 2.0496 H 0 0 0 0 0 0 -3.1501 11.3093 3.8597 H 0 0 0 0 0 0 -1.5667 9.2868 3.5728 H 0 0 0 0 0 0 -4.3576 5.5645 1.6403 H 0 0 0 0 0 0 -0.5107 3.3796 0.7958 H 0 0 0 0 0 0 -0.0940 0.1212 -0.4643 H 0 0 0 0 0 0 -0.2364 3.6050 -1.4927 H 0 0 0 0 0 0 1.6919 5.0265 -2.1088 H 0 0 0 0 0 0 3.9880 4.2971 -1.6330 H 0 0 0 0 0 0 3.5071 0.3199 0.3272 H 0 0 0 0 0 0 6.6891 2.1366 -0.4746 H 0 0 0 0 0 0 5.8340 2.8291 -1.8473 H 0 0 0 0 0 0 5.7924 3.6349 -0.2604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03970212 > 28.5543 > 0.000119218 > 1 > ZINC03970212-794 $$$$ ZINC03970212 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -6.1130 10.9919 3.4450 C 0 0 0 0 0 0 -4.9212 10.1163 3.2520 C 0 0 0 0 0 0 -3.6219 10.3681 3.6100 C 0 0 0 0 0 0 -2.7332 9.3049 3.2731 C 0 0 0 0 0 0 -3.3636 8.2479 2.6672 C 0 0 0 0 0 0 -5.0724 8.5544 2.4897 S 0 0 0 0 0 0 -2.7777 7.0197 2.1783 C 0 0 0 0 0 0 -3.3220 5.7750 2.0382 C 0 0 0 0 0 0 -2.2654 4.9833 1.5002 C 0 0 0 0 0 0 -1.1504 5.6891 1.3072 N 0 0 0 0 0 0 -0.8296 7.7009 1.6869 H 0 0 0 0 0 0 -1.4809 6.9288 1.7250 N 0 0 0 0 0 0 -2.4680 3.5239 1.2014 C 0 0 0 0 0 0 -3.5541 2.9652 1.3645 O 0 0 0 0 0 0 -1.3592 2.9298 0.7467 N 0 0 0 0 0 0 -1.2504 1.6270 0.3774 N 0 0 0 0 0 0 -0.1477 1.1905 -0.1334 C 0 0 0 0 0 0 1.0328 1.9962 -0.5250 C 0 0 0 0 0 0 0.8856 3.2262 -1.2080 C 0 0 0 0 0 0 2.0139 3.9780 -1.5840 C 0 0 0 0 0 0 3.3071 3.5044 -1.2964 C 0 0 0 0 0 0 3.4795 2.2643 -0.6357 C 0 0 0 0 0 0 2.3417 1.5197 -0.2624 C 0 0 0 0 0 0 2.5663 0.3288 0.3659 O 0 0 0 0 0 0 4.7050 1.7122 -0.3213 O 0 0 0 0 0 0 5.8745 2.4338 -0.6808 C 0 0 0 0 0 0 -6.8581 10.4974 4.0686 H 0 0 0 0 0 0 -5.8408 11.9310 3.9271 H 0 0 0 0 0 0 -6.5783 11.2276 2.4876 H 0 0 0 0 0 0 -3.2803 11.2695 4.0983 H 0 0 0 0 0 0 -1.6772 9.3509 3.4936 H 0 0 0 0 0 0 -4.3252 5.4577 2.2833 H 0 0 0 0 0 0 -0.5345 3.5101 0.6742 H 0 0 0 0 0 0 -0.0645 0.1140 -0.2874 H 0 0 0 0 0 0 -0.0977 3.5967 -1.4619 H 0 0 0 0 0 0 1.8853 4.9186 -2.1005 H 0 0 0 0 0 0 4.1493 4.1067 -1.6004 H 0 0 0 0 0 0 3.5031 0.2113 0.4549 H 0 0 0 0 0 0 6.7548 1.8727 -0.3671 H 0 0 0 0 0 0 5.9411 2.5734 -1.7607 H 0 0 0 0 0 0 5.9110 3.4060 -0.1873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 12 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 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03970212 > 35.6074 > 0.000168182 > 1 > ZINC03970212-795 $$$$ ZINC03970340 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.0607 3.5231 -0.3184 C 0 0 0 0 0 0 7.1103 4.1472 0.3797 C 0 0 0 0 0 0 6.9230 5.4289 0.9298 C 0 0 0 0 0 0 5.6870 6.0910 0.7947 C 0 0 0 0 0 0 4.6211 5.4655 0.0978 C 0 0 0 0 0 0 4.8255 4.1828 -0.4637 C 0 0 0 0 0 0 3.3212 6.1488 -0.0729 C 0 0 0 0 0 0 2.1647 5.6588 0.2201 N 0 0 0 0 0 0 2.0857 4.4370 0.8088 N 0 0 0 0 0 0 0.9474 3.8068 1.1388 C 0 0 0 0 0 0 -0.1830 4.2720 0.9812 O 0 0 0 0 0 0 1.1369 2.4347 1.7375 C 0 0 0 0 0 0 -0.0193 1.7398 2.1196 N 0 0 0 0 0 0 -0.9051 2.1999 1.9755 H 0 0 0 0 0 0 -0.0110 0.5118 2.6605 C 0 0 0 0 0 0 -1.0454 -0.0649 2.9877 O 0 0 0 0 0 0 1.3535 -0.0697 2.8209 C 0 0 0 0 0 0 1.7446 -1.3392 3.3519 C 0 0 0 0 0 0 3.1089 -1.4950 3.3370 C 0 0 0 0 0 0 3.9258 -0.0996 2.6803 S 0 0 0 0 0 0 2.4074 0.7105 2.4122 C 0 0 0 0 0 0 2.3574 1.9740 1.8601 N 0 0 0 0 0 0 3.8465 -2.6983 3.8234 C 0 0 0 0 0 0 2.9560 -3.5890 4.7084 C 0 0 0 0 0 0 1.5455 -3.7541 4.1079 C 0 0 0 0 0 0 0.8287 -2.4025 3.9000 C 0 0 0 0 0 0 5.5561 7.3265 1.3670 O 0 0 0 0 0 0 6.2051 2.5415 -0.7478 H 0 0 0 0 0 0 8.0612 3.6460 0.4917 H 0 0 0 0 0 0 7.7316 5.9063 1.4648 H 0 0 0 0 0 0 4.0345 3.7003 -1.0207 H 0 0 0 0 0 0 3.3521 7.1629 -0.4729 H 0 0 0 0 0 0 2.9575 3.9583 1.0010 H 0 0 0 0 0 0 4.1905 -3.2707 2.9613 H 0 0 0 0 0 0 4.7401 -2.3985 4.3720 H 0 0 0 0 0 0 3.4291 -4.5589 4.8647 H 0 0 0 0 0 0 2.8606 -3.1300 5.6934 H 0 0 0 0 0 0 1.6428 -4.2506 3.1415 H 0 0 0 0 0 0 0.9339 -4.4105 4.7276 H 0 0 0 0 0 0 0.4229 -2.0637 4.8538 H 0 0 0 0 0 0 -0.0309 -2.5477 3.2446 H 0 0 0 0 0 0 4.6720 7.6611 1.3800 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03970340 > 11.5421 > 5.97104e-05 > 1 > ZINC03970340-796 $$$$ ZINC03970340 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.0105 3.4203 -0.1747 C 0 0 0 0 0 0 7.0460 4.0178 0.5666 C 0 0 0 0 0 0 6.8715 5.3073 1.1025 C 0 0 0 0 0 0 5.6624 6.0039 0.9096 C 0 0 0 0 0 0 4.6109 5.4063 0.1677 C 0 0 0 0 0 0 4.8029 4.1148 -0.3780 C 0 0 0 0 0 0 3.3417 6.1282 -0.0663 C 0 0 0 0 0 0 2.1576 5.6734 0.1662 N 0 0 0 0 0 0 2.0134 4.4527 0.7487 N 0 0 0 0 0 0 0.8563 3.8261 1.0076 C 0 0 0 0 0 0 -0.2574 4.3062 0.7861 O 0 0 0 0 0 0 1.0442 2.4340 1.6305 C 0 0 0 0 0 0 -0.0438 1.8233 2.1041 N 0 0 0 0 0 0 -0.8561 -0.8061 3.5524 H 0 0 0 0 0 0 0.0545 0.6120 2.6690 C 0 0 0 0 0 0 -1.0703 0.0171 3.1482 O 0 0 0 0 0 0 1.3094 -0.0306 2.7719 C 0 0 0 0 0 0 1.7490 -1.3096 3.3093 C 0 0 0 0 0 0 3.1125 -1.4540 3.1765 C 0 0 0 0 0 0 3.9156 -0.1079 2.4211 S 0 0 0 0 0 0 2.3888 0.7348 2.2410 C 0 0 0 0 0 0 2.3013 1.9649 1.6670 N 0 0 0 0 0 0 3.8882 -2.6476 3.6316 C 0 0 0 0 0 0 3.0855 -3.5115 4.6188 C 0 0 0 0 0 0 1.6342 -3.7052 4.1417 C 0 0 0 0 0 0 0.8918 -2.3660 3.9589 C 0 0 0 0 0 0 5.5419 7.2454 1.4710 O 0 0 0 0 0 0 6.1444 2.4328 -0.5933 H 0 0 0 0 0 0 7.9762 3.4904 0.7226 H 0 0 0 0 0 0 7.6687 5.7645 1.6711 H 0 0 0 0 0 0 4.0230 3.6517 -0.9663 H 0 0 0 0 0 0 3.4228 7.1414 -0.4615 H 0 0 0 0 0 0 2.8486 3.9316 0.9864 H 0 0 0 0 0 0 4.1540 -3.2464 2.7597 H 0 0 0 0 0 0 4.8284 -2.3365 4.0887 H 0 0 0 0 0 0 3.5787 -4.4729 4.7661 H 0 0 0 0 0 0 3.0691 -3.0202 5.5927 H 0 0 0 0 0 0 1.6570 -4.2298 3.1853 H 0 0 0 0 0 0 1.0838 -4.3497 4.8282 H 0 0 0 0 0 0 0.5661 -2.0116 4.9382 H 0 0 0 0 0 0 -0.0134 -2.5454 3.3778 H 0 0 0 0 0 0 4.6656 7.6003 1.4492 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 2 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03970340 > -0.0526535 > 9.86185e-05 > 1 > ZINC03970340-797 $$$$ ZINC03970340 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.6446 3.3814 -0.8495 C 0 0 0 0 0 0 6.8307 3.7017 -0.1640 C 0 0 0 0 0 0 6.8873 4.8550 0.6409 C 0 0 0 0 0 0 5.7614 5.6915 0.7709 C 0 0 0 0 0 0 4.5608 5.3711 0.0873 C 0 0 0 0 0 0 4.5170 4.2153 -0.7268 C 0 0 0 0 0 0 3.3648 6.2296 0.2020 C 0 0 0 0 0 0 2.2047 5.8412 0.6082 N 0 0 0 0 0 0 2.0425 4.5622 1.0382 N 0 0 0 0 0 0 0.8745 4.0156 1.4123 C 0 0 0 0 0 0 -0.2062 4.6007 1.3694 O 0 0 0 0 0 0 1.0080 2.5874 1.8990 C 0 0 0 0 0 0 0.0192 1.7590 1.7107 N 0 0 0 0 0 0 2.8495 2.9947 2.8377 H 0 0 0 0 0 0 0.1530 0.4310 2.1495 C 0 0 0 0 0 0 -0.7457 -0.3965 2.0092 O 0 0 0 0 0 0 1.4526 0.0250 2.8093 C 0 0 0 0 0 0 1.8630 -1.2434 3.3364 C 0 0 0 0 0 0 3.1273 -1.1870 3.8797 C 0 0 0 0 0 0 3.8371 0.4057 3.7618 S 0 0 0 0 0 0 2.4102 0.9859 2.9627 C 0 0 0 0 0 0 2.2172 2.2764 2.5169 N 0 0 0 0 0 0 3.8442 -2.3308 4.5181 C 0 0 0 0 0 0 2.8808 -3.4773 4.8716 C 0 0 0 0 0 0 1.8887 -3.7542 3.7250 C 0 0 0 0 0 0 1.0497 -2.5123 3.3549 C 0 0 0 0 0 0 5.8656 6.7867 1.5832 O 0 0 0 0 0 0 5.6025 2.5010 -1.4757 H 0 0 0 0 0 0 7.7005 3.0671 -0.2585 H 0 0 0 0 0 0 7.8006 5.0993 1.1648 H 0 0 0 0 0 0 3.6152 3.9695 -1.2712 H 0 0 0 0 0 0 3.4831 7.2790 -0.0703 H 0 0 0 0 0 0 2.8580 3.9702 1.0058 H 0 0 0 0 0 0 4.6061 -2.6966 3.8288 H 0 0 0 0 0 0 4.3716 -1.9965 5.4122 H 0 0 0 0 0 0 3.4419 -4.3768 5.1269 H 0 0 0 0 0 0 2.3132 -3.2048 5.7626 H 0 0 0 0 0 0 2.4592 -4.0654 2.8489 H 0 0 0 0 0 0 1.2322 -4.5888 3.9730 H 0 0 0 0 0 0 0.2387 -2.4035 4.0760 H 0 0 0 0 0 0 0.5721 -2.6801 2.3890 H 0 0 0 0 0 0 5.0668 7.2831 1.6836 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 2 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03970340 > 29.7268 > 0.000121714 > 1 > ZINC03970340-798 $$$$ ZINC03970493 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.7568 4.4909 3.1805 C 0 0 0 0 0 0 -0.3744 4.1711 3.7182 C 0 0 0 0 0 0 -0.0977 2.8579 4.1569 C 0 0 0 0 0 0 1.1847 2.5503 4.6493 C 0 0 0 0 0 0 2.1902 3.4427 4.7369 N 0 0 0 0 0 0 1.8908 4.7044 4.3059 C 0 0 0 0 0 0 0.6401 5.1684 3.7817 C 0 0 0 0 0 0 0.7004 6.5843 3.4280 C 0 0 0 0 0 0 1.9494 7.1272 3.6680 C 0 0 0 0 0 0 3.0844 5.9844 4.3476 S 0 0 0 0 0 0 2.4673 8.5090 3.4883 C 0 0 0 0 0 0 1.7054 9.4766 3.5174 O 0 0 0 0 0 0 3.7815 8.6223 3.2380 N 0 0 0 0 0 0 4.4381 9.7939 3.0331 N 0 0 0 0 0 0 5.7022 9.7838 2.7794 C 0 0 0 0 0 0 6.5368 8.5847 2.5737 C 0 0 0 0 0 0 6.1448 7.5549 1.6880 C 0 0 0 0 0 0 6.9623 6.4238 1.5114 C 0 0 0 0 0 0 8.1772 6.3248 2.2114 C 0 0 0 0 0 0 8.5959 7.3448 3.0871 C 0 0 0 0 0 0 7.7670 8.4812 3.2591 C 0 0 0 0 0 0 9.8058 7.1531 3.7221 O 0 0 0 0 0 0 10.2524 8.1543 4.6252 C 0 0 0 0 0 0 8.9758 5.2363 2.0496 O 0 0 0 0 0 0 -0.4114 7.2719 2.8995 N 0 0 0 0 0 0 1.5053 1.1510 5.1287 C 0 0 0 0 0 0 -1.6853 4.8881 2.1673 H 0 0 0 0 0 0 -2.3906 3.6047 3.1473 H 0 0 0 0 0 0 -2.2465 5.2312 3.8133 H 0 0 0 0 0 0 -0.8583 2.0910 4.1165 H 0 0 0 0 0 0 4.3452 7.7859 3.2165 H 0 0 0 0 0 0 6.2091 10.7479 2.7226 H 0 0 0 0 0 0 5.2223 7.6326 1.1293 H 0 0 0 0 0 0 6.6638 5.6349 0.8359 H 0 0 0 0 0 0 8.0539 9.2823 3.9232 H 0 0 0 0 0 0 11.2121 7.8564 5.0475 H 0 0 0 0 0 0 10.3978 9.1106 4.1207 H 0 0 0 0 0 0 9.5548 8.2845 5.4537 H 0 0 0 0 0 0 9.7458 5.3388 2.5930 H 0 0 0 0 0 0 -1.3413 6.9011 3.0273 H 0 0 0 0 0 0 -0.3609 8.2865 2.8739 H 0 0 0 0 0 0 1.2082 1.0353 6.1709 H 0 0 0 0 0 0 0.9766 0.4068 4.5331 H 0 0 0 0 0 0 2.5737 0.9452 5.0525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 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 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 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03970493 > 53.48 > 0.000126649 > 1 > ZINC03970493-799 $$$$ ZINC03971508 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.7724 -5.3822 -2.6871 C 0 0 0 0 0 0 -4.1930 -6.0676 -1.3671 C 0 0 1 0 0 0 -3.4736 -6.8689 -1.1925 H 0 0 0 0 0 0 -4.0753 -5.0967 -0.1680 C 0 0 0 0 0 0 -5.2075 -4.0774 -0.1774 C 0 0 0 0 0 0 -5.0572 -2.7976 -0.1239 N 0 0 0 0 0 0 -3.8422 -2.2699 -0.0714 N 0 0 0 0 0 0 -3.6533 -0.8967 -0.0404 C 0 0 0 0 0 0 -2.4452 -0.3399 -0.0339 N 0 0 0 0 0 0 -2.4801 1.0624 0.0011 C 0 0 0 0 0 0 -3.7701 1.5418 0.0184 C 0 0 0 0 0 0 -4.9649 0.2735 -0.0065 S 0 0 0 0 0 0 -1.2259 1.8302 0.0168 C 0 0 0 0 0 0 -1.2364 3.2125 0.3134 C 0 0 0 0 0 0 -0.0379 3.9529 0.3238 C 0 0 0 0 0 0 1.1844 3.3183 0.0360 C 0 0 0 0 0 0 1.2081 1.9441 -0.2615 C 0 0 0 0 0 0 0.0092 1.2042 -0.2714 C 0 0 0 0 0 0 2.3975 1.3384 -0.5399 O 0 0 0 0 0 0 -6.6157 -4.6093 -0.2448 C 0 0 0 0 0 0 -6.7105 -5.6477 -1.3649 C 0 0 0 0 0 0 -7.6592 -5.6534 -2.1483 O 0 0 0 0 0 0 -5.6034 -6.7186 -1.4143 C 0 0 1 0 0 0 -5.7214 -7.2919 -0.4943 H 0 0 0 0 0 0 -5.7847 -7.7124 -2.5788 C 0 0 0 0 0 0 -4.4678 -4.5951 -2.9822 H 0 0 0 0 0 0 -2.7861 -4.9262 -2.5958 H 0 0 0 0 0 0 -3.7145 -6.0949 -3.5097 H 0 0 0 0 0 0 -3.0844 -4.6454 -0.1598 H 0 0 0 0 0 0 -4.1374 -5.6674 0.7594 H 0 0 0 0 0 0 -3.0062 -2.8322 -0.0981 H 0 0 0 0 0 0 -4.0970 2.5685 0.0384 H 0 0 0 0 0 0 -2.1629 3.7167 0.5424 H 0 0 0 0 0 0 -0.0543 5.0082 0.5537 H 0 0 0 0 0 0 2.1046 3.8847 0.0436 H 0 0 0 0 0 0 0.0304 0.1499 -0.5033 H 0 0 0 0 0 0 2.3169 0.4157 -0.7250 H 0 0 0 0 0 0 -6.8865 -5.0817 0.6983 H 0 0 0 0 0 0 -7.3288 -3.8051 -0.4285 H 0 0 0 0 0 0 -5.7946 -7.2067 -3.5450 H 0 0 0 0 0 0 -4.9865 -8.4542 -2.5943 H 0 0 0 0 0 0 -6.7300 -8.2489 -2.4884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03971508 > 2_S_23_4_1_3 > 23_S_21_2_25_24 > -0.161778 > 8.34499e-05 > 1 > 2_S_23_4_1_3 > 23_S_21_2_25_24 > 2_S_23_4_1_3 > 23_S_21_2_25_24 > ZINC03971508-800 $$$$ ZINC03971594 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 9.0428 2.0833 4.3738 C 0 0 0 0 0 0 8.4086 1.8458 3.0186 C 0 0 0 0 0 0 9.1133 2.1723 1.8433 C 0 0 0 0 0 0 8.5218 1.9581 0.5829 C 0 0 0 0 0 0 7.2229 1.4168 0.4979 C 0 0 0 0 0 0 6.5097 1.0760 1.6726 C 0 0 0 0 0 0 7.1100 1.3047 2.9295 C 0 0 0 0 0 0 5.1899 0.5463 1.6706 N 0 0 0 0 0 0 4.5104 -0.0471 0.6729 C 0 0 0 0 0 0 4.9614 -0.2715 -0.4475 O 0 0 0 0 0 0 3.0868 -0.4925 0.9970 C 0 0 0 0 0 0 2.0656 -0.0018 -0.0518 C 0 0 1 0 0 0 2.3933 -0.2465 -1.0634 H 0 0 0 0 0 0 0.6923 -0.6060 0.1685 C 0 0 0 0 0 0 -0.3286 0.1021 0.3894 N 0 0 0 0 0 0 0.0662 1.4881 0.3670 C 0 0 0 0 0 0 -0.7760 2.4399 0.5662 N 0 0 0 0 0 0 -2.0608 2.0765 0.7936 N 0 0 0 0 0 0 -3.0762 3.0042 1.0233 C 0 0 0 0 0 0 -2.8831 4.3342 1.0448 C 0 0 0 0 0 0 -4.4389 2.3845 1.2503 C 0 0 0 0 0 0 1.7893 1.7780 0.0564 S 0 0 0 0 0 0 0.6091 -1.9710 0.1202 O 0 0 0 0 0 0 9.2747 2.3175 -0.6816 C 0 0 0 0 0 0 8.7846 3.0769 4.7408 H 0 0 0 0 0 0 8.6984 1.3469 5.1003 H 0 0 0 0 0 0 10.1292 2.0113 4.3135 H 0 0 0 0 0 0 10.1073 2.5918 1.9079 H 0 0 0 0 0 0 6.7865 1.2797 -0.4800 H 0 0 0 0 0 0 6.5779 1.0615 3.8374 H 0 0 0 0 0 0 4.7093 0.5985 2.5534 H 0 0 0 0 0 0 2.7918 -0.1630 1.9938 H 0 0 0 0 0 0 3.1006 -1.5828 1.0221 H 0 0 0 0 0 0 -2.2132 1.0691 0.7737 H 0 0 0 0 0 0 -1.9072 4.7679 0.8813 H 0 0 0 0 0 0 -3.7025 5.0129 1.2269 H 0 0 0 0 0 0 -4.8196 2.6659 2.2325 H 0 0 0 0 0 0 -5.1424 2.7409 0.4973 H 0 0 0 0 0 0 -4.4123 1.2955 1.1981 H 0 0 0 0 0 0 -0.3108 -2.1440 0.2488 H 0 0 0 0 0 0 9.0238 3.3316 -0.9931 H 0 0 0 0 0 0 10.3523 2.2613 -0.5255 H 0 0 0 0 0 0 9.0171 1.6354 -1.4925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03971594 > 12_S_22_14_11_13 > -39.0619 > 5.08602e-05 > 1 > 12_S_22_14_11_13 > 12_S_22_14_11_13 > ZINC03971594-801 $$$$ ZINC03971599 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -10.3936 2.8190 5.2160 C 0 0 0 0 0 0 -10.0139 2.8360 3.7495 C 0 0 0 0 0 0 -10.6905 3.6890 2.8557 C 0 0 0 0 0 0 -10.3374 3.7063 1.4921 C 0 0 0 0 0 0 -9.3072 2.8669 1.0213 C 0 0 0 0 0 0 -8.6308 1.9950 1.9083 C 0 0 0 0 0 0 -8.9876 1.9947 3.2740 C 0 0 0 0 0 0 -7.5707 1.1327 1.5145 N 0 0 0 0 0 0 -7.2344 0.7003 0.2860 C 0 0 0 0 0 0 -7.8471 0.9675 -0.7447 O 0 0 0 0 0 0 -6.0153 -0.2146 0.2023 C 0 0 0 0 0 0 -5.0025 0.2538 -0.8646 C 0 0 2 0 0 0 -5.4952 0.4340 -1.8213 H 0 0 0 0 0 0 -3.8943 -0.7592 -1.0772 C 0 0 0 0 0 0 -2.6787 -0.4792 -0.8861 N 0 0 0 0 0 0 -2.5890 0.9000 -0.4771 C 0 0 0 0 0 0 -1.4619 1.4595 -0.2095 N 0 0 0 0 0 0 -0.3557 0.6885 -0.3369 N 0 0 0 0 0 0 0.9289 1.1668 -0.0803 C 0 0 0 0 0 0 1.1935 2.4233 0.3169 C 0 0 0 0 0 0 2.0227 0.1408 -0.2885 C 0 0 0 0 0 0 -4.1391 1.7564 -0.3620 S 0 0 0 0 0 0 -4.2763 -2.0076 -1.4873 O 0 0 0 0 0 0 -11.0563 4.6314 0.5318 C 0 0 0 0 0 0 -11.1582 2.0633 5.3974 H 0 0 0 0 0 0 -9.5293 2.5920 5.8406 H 0 0 0 0 0 0 -10.7871 3.7870 5.5279 H 0 0 0 0 0 0 -11.4793 4.3339 3.2163 H 0 0 0 0 0 0 -9.0449 2.9130 -0.0250 H 0 0 0 0 0 0 -8.4782 1.3422 3.9679 H 0 0 0 0 0 0 -7.0120 0.7727 2.2704 H 0 0 0 0 0 0 -6.3891 -1.2078 -0.0492 H 0 0 0 0 0 0 -5.5265 -0.3037 1.1731 H 0 0 0 0 0 0 -0.5507 -0.2639 -0.6422 H 0 0 0 0 0 0 2.2064 2.7467 0.5030 H 0 0 0 0 0 0 0.4067 3.1492 0.4625 H 0 0 0 0 0 0 1.6294 -0.8241 -0.6105 H 0 0 0 0 0 0 2.7234 0.4894 -1.0477 H 0 0 0 0 0 0 2.5742 -0.0125 0.6395 H 0 0 0 0 0 0 -3.4587 -2.4700 -1.5886 H 0 0 0 0 0 0 -11.1246 4.1828 -0.4598 H 0 0 0 0 0 0 -12.0695 4.8421 0.8750 H 0 0 0 0 0 0 -10.5181 5.5754 0.4454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03971599 > 12_R_22_14_11_13 > -39.0606 > 0.00010149 > 1 > 12_R_22_14_11_13 > 12_R_22_14_11_13 > ZINC03971599-802 $$$$ ZINC03971746 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.7223 1.9365 -0.3752 C 0 0 0 0 0 0 2.0152 1.5921 0.0608 C 0 0 0 0 0 0 2.4077 0.2406 0.1164 C 0 0 0 0 0 0 1.5032 -0.7831 -0.2584 C 0 0 0 0 0 0 0.2124 -0.4258 -0.7056 C 0 0 0 0 0 0 -0.1783 0.9262 -0.7604 C 0 0 0 0 0 0 1.8274 -2.1678 -0.2498 N 0 0 0 0 0 0 2.8251 -2.8059 0.3881 C 0 0 0 0 0 0 3.6373 -2.2667 1.1352 O 0 0 0 0 0 0 2.9091 -4.3149 0.1732 C 0 0 0 0 0 0 4.3279 -4.7722 -0.2286 C 0 0 1 0 0 0 5.0776 -4.3747 0.4574 H 0 0 0 0 0 0 4.4507 -6.2835 -0.2525 C 0 0 0 0 0 0 4.7671 -6.9180 -1.2965 N 0 0 0 0 0 0 4.9847 -5.9674 -2.3577 C 0 0 0 0 0 0 5.3180 -6.3353 -3.5446 N 0 0 0 0 0 0 5.4622 -7.6651 -3.7509 N 0 0 0 0 0 0 5.8207 -8.1813 -4.9908 C 0 0 0 0 0 0 6.0680 -7.5196 -6.1202 C 0 0 0 0 0 0 6.4285 -8.4402 -7.2539 C 0 0 0 0 0 0 6.3611 -9.8525 -6.6257 C 0 0 0 0 0 0 5.9660 -9.6701 -5.1416 C 0 0 0 0 0 0 4.7494 -4.2667 -1.9087 S 0 0 0 0 0 0 4.1961 -6.9370 0.9225 O 0 0 0 0 0 0 0.4240 2.9744 -0.4169 H 0 0 0 0 0 0 2.7118 2.3649 0.3517 H 0 0 0 0 0 0 3.4121 0.0165 0.4429 H 0 0 0 0 0 0 -0.4948 -1.1848 -1.0060 H 0 0 0 0 0 0 -1.1701 1.1890 -1.0987 H 0 0 0 0 0 0 1.2009 -2.7563 -0.7740 H 0 0 0 0 0 0 2.6212 -4.7796 1.1170 H 0 0 0 0 0 0 2.1820 -4.6448 -0.5695 H 0 0 0 0 0 0 5.2938 -8.2393 -2.9267 H 0 0 0 0 0 0 6.0229 -6.4462 -6.2351 H 0 0 0 0 0 0 7.4277 -8.2075 -7.6234 H 0 0 0 0 0 0 5.7176 -8.3254 -8.0727 H 0 0 0 0 0 0 7.3243 -10.3574 -6.7088 H 0 0 0 0 0 0 5.6277 -10.4699 -7.1458 H 0 0 0 0 0 0 6.7391 -10.0474 -4.4712 H 0 0 0 0 0 0 5.0251 -10.1713 -4.9116 H 0 0 0 0 0 0 4.3516 -7.8449 0.7124 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 23 1 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 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03971746 > 11_S_23_13_10_12 > -18.5574 > 7.49371e-05 > 1 > 11_S_23_13_10_12 > 11_S_23_13_10_12 > ZINC03971746-803 $$$$ ZINC03971747 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 11.0175 9.5968 -1.4192 C 0 0 0 0 0 0 11.0589 8.7525 -0.2940 C 0 0 0 0 0 0 10.5671 7.4354 -0.3780 C 0 0 0 0 0 0 10.0340 6.9470 -1.5961 C 0 0 0 0 0 0 9.9865 7.8063 -2.7156 C 0 0 0 0 0 0 10.4789 9.1230 -2.6298 C 0 0 0 0 0 0 9.5002 5.6388 -1.7583 N 0 0 0 0 0 0 9.6797 4.5444 -0.9972 C 0 0 0 0 0 0 10.4034 4.4907 -0.0062 O 0 0 0 0 0 0 8.9417 3.2838 -1.4407 C 0 0 0 0 0 0 8.1504 2.6306 -0.2871 C 0 0 2 0 0 0 8.7803 2.4948 0.5935 H 0 0 0 0 0 0 7.5800 1.2825 -0.6832 C 0 0 0 0 0 0 6.3412 1.0426 -0.6644 N 0 0 0 0 0 0 5.6562 2.2244 -0.2047 C 0 0 0 0 0 0 4.3756 2.2684 -0.0888 N 0 0 0 0 0 0 3.6968 1.1439 -0.4148 N 0 0 0 0 0 0 2.3112 1.0715 -0.3286 C 0 0 0 0 0 0 1.4576 2.0186 0.0573 C 0 0 0 0 0 0 0.0286 1.5506 0.0154 C 0 0 0 0 0 0 0.1272 0.0902 -0.4857 C 0 0 0 0 0 0 1.6278 -0.2140 -0.7039 C 0 0 0 0 0 0 6.7041 3.6051 0.1759 S 0 0 0 0 0 0 8.4797 0.3270 -1.0705 O 0 0 0 0 0 0 11.3954 10.6069 -1.3517 H 0 0 0 0 0 0 11.4660 9.1142 0.6390 H 0 0 0 0 0 0 10.6031 6.8223 0.5100 H 0 0 0 0 0 0 9.5774 7.4634 -3.6546 H 0 0 0 0 0 0 10.4431 9.7709 -3.4935 H 0 0 0 0 0 0 8.9298 5.5090 -2.5777 H 0 0 0 0 0 0 9.7007 2.5930 -1.8098 H 0 0 0 0 0 0 8.2790 3.4943 -2.2808 H 0 0 0 0 0 0 4.2857 0.3694 -0.7160 H 0 0 0 0 0 0 1.7337 3.0153 0.3701 H 0 0 0 0 0 0 -0.5523 2.1750 -0.6641 H 0 0 0 0 0 0 -0.4151 1.6095 1.0098 H 0 0 0 0 0 0 -0.3033 -0.5972 0.2436 H 0 0 0 0 0 0 -0.4297 -0.0357 -1.4150 H 0 0 0 0 0 0 1.9694 -1.0282 -0.0637 H 0 0 0 0 0 0 1.8391 -0.4703 -1.7427 H 0 0 0 0 0 0 7.9419 -0.4303 -1.2437 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 23 1 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 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03971747 > 11_R_23_13_10_12 > -18.5574 > 7.37544e-05 > 1 > 11_R_23_13_10_12 > 11_R_23_13_10_12 > ZINC03971747-804 $$$$ ZINC03975065 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.5989 -4.1636 1.5323 C 0 0 0 0 0 0 1.1778 -3.7082 0.1850 C 0 0 1 0 0 0 1.2391 -4.5819 -0.4664 H 0 0 0 0 0 0 0.2608 -2.6824 -0.5123 C 0 0 0 0 0 0 0.7834 -2.2517 -1.8987 C 0 0 0 0 0 0 2.2739 -1.9975 -1.9221 C 0 0 0 0 0 0 3.0648 -2.4376 -0.8923 C 0 0 0 0 0 0 4.7464 -2.1341 -1.1844 S 0 0 0 0 0 0 4.4061 -1.3950 -2.7367 C 0 0 0 0 0 0 3.0416 -1.3734 -2.9726 C 0 0 0 0 0 0 2.4761 -0.7955 -4.2355 C 0 0 0 0 0 0 3.0385 -0.8818 -5.3224 O 0 0 0 0 0 0 1.3743 -0.0696 -4.1024 N 0 0 0 0 0 0 5.3710 -0.9576 -3.5933 N 0 0 0 0 0 0 6.6379 -0.5808 -3.3282 C 0 0 0 0 0 0 7.0916 -0.5093 -2.1869 O 0 0 0 0 0 0 7.3942 -0.2450 -4.5321 C 0 0 0 0 0 0 8.3218 0.7380 -4.6108 C 0 0 0 0 0 0 8.7401 1.7609 -3.6306 C 0 0 0 0 0 0 7.8438 2.3801 -2.7288 C 0 0 0 0 0 0 8.3009 3.3477 -1.8131 C 0 0 0 0 0 0 9.6604 3.7097 -1.7889 C 0 0 0 0 0 0 10.5611 3.1015 -2.6825 C 0 0 0 0 0 0 10.1014 2.1333 -3.5964 C 0 0 0 0 0 0 7.1550 -1.0520 -5.6836 C 0 0 0 0 0 0 6.9730 -1.6702 -6.6452 N 0 0 0 0 0 0 2.6023 -3.1417 0.3402 C 0 0 0 0 0 0 0.5009 -3.3291 2.2274 H 0 0 0 0 0 0 -0.3881 -4.6097 1.4069 H 0 0 0 0 0 0 1.2390 -4.9121 2.0007 H 0 0 0 0 0 0 -0.7538 -3.0711 -0.6067 H 0 0 0 0 0 0 0.1901 -1.7988 0.1239 H 0 0 0 0 0 0 0.2173 -1.3764 -2.2090 H 0 0 0 0 0 0 0.5486 -3.0349 -2.6208 H 0 0 0 0 0 0 0.9799 0.0707 -3.1875 H 0 0 0 0 0 0 0.9935 0.3700 -4.9246 H 0 0 0 0 0 0 5.0555 -0.8819 -4.5537 H 0 0 0 0 0 0 8.8260 0.8251 -5.5626 H 0 0 0 0 0 0 6.7952 2.1240 -2.7291 H 0 0 0 0 0 0 7.6064 3.8088 -1.1262 H 0 0 0 0 0 0 10.0117 4.4495 -1.0841 H 0 0 0 0 0 0 11.6064 3.3738 -2.6645 H 0 0 0 0 0 0 10.8068 1.6705 -4.2713 H 0 0 0 0 0 0 2.6318 -2.4360 1.1712 H 0 0 0 0 0 0 3.2969 -3.9431 0.5957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 3 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03975065 > 2_S_27_4_1_3 > 11.2008 > 0.000125805 > 1 > 2_S_27_4_1_3 > 2_S_27_4_1_3 > ZINC03975065-805 $$$$ ZINC03975067 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.0026 -1.7433 5.7120 C 0 0 0 0 0 0 3.2982 -1.0023 4.5664 C 0 0 2 0 0 0 3.5397 -1.5181 3.6354 H 0 0 0 0 0 0 3.8109 0.4467 4.4253 C 0 0 0 0 0 0 3.1682 1.1863 3.2353 C 0 0 0 0 0 0 1.6726 0.9951 3.1707 C 0 0 0 0 0 0 1.0756 -0.0233 3.8665 C 0 0 0 0 0 0 -0.6472 -0.0200 3.6720 S 0 0 0 0 0 0 -0.5898 1.3917 2.6332 C 0 0 0 0 0 0 0.7214 1.7914 2.4358 C 0 0 0 0 0 0 1.0674 2.9653 1.5682 C 0 0 0 0 0 0 0.3377 3.9432 1.4397 O 0 0 0 0 0 0 2.1724 2.8473 0.8432 N 0 0 0 0 0 0 -1.6952 2.0129 2.1346 N 0 0 0 0 0 0 -2.9421 1.5301 1.9617 C 0 0 0 0 0 0 -3.2461 0.3590 2.1840 O 0 0 0 0 0 0 -3.8754 2.5367 1.4623 C 0 0 0 0 0 0 -4.8789 2.2906 0.5874 C 0 0 0 0 0 0 -5.2412 1.0675 -0.1575 C 0 0 0 0 0 0 -4.2837 0.1576 -0.6629 C 0 0 0 0 0 0 -4.6886 -0.9953 -1.3633 C 0 0 0 0 0 0 -6.0568 -1.2519 -1.5689 C 0 0 0 0 0 0 -7.0183 -0.3529 -1.0720 C 0 0 0 0 0 0 -6.6105 0.7986 -0.3709 C 0 0 0 0 0 0 -3.7295 3.8574 1.9808 C 0 0 0 0 0 0 -3.6305 4.9459 2.3622 N 0 0 0 0 0 0 1.7638 -1.0322 4.7269 C 0 0 0 0 0 0 3.8121 -1.2645 6.6732 H 0 0 0 0 0 0 3.6581 -2.7757 5.7816 H 0 0 0 0 0 0 5.0823 -1.7679 5.5615 H 0 0 0 0 0 0 4.8969 0.4653 4.3274 H 0 0 0 0 0 0 3.5777 0.9891 5.3430 H 0 0 0 0 0 0 3.6210 0.8163 2.3155 H 0 0 0 0 0 0 3.4206 2.2453 3.3024 H 0 0 0 0 0 0 2.7136 2.0013 0.8968 H 0 0 0 0 0 0 2.4114 3.5992 0.2173 H 0 0 0 0 0 0 -1.5191 2.9621 1.8248 H 0 0 0 0 0 0 -5.5106 3.1363 0.3560 H 0 0 0 0 0 0 -3.2277 0.3326 -0.5230 H 0 0 0 0 0 0 -3.9468 -1.6846 -1.7392 H 0 0 0 0 0 0 -6.3675 -2.1380 -2.1033 H 0 0 0 0 0 0 -8.0698 -0.5482 -1.2244 H 0 0 0 0 0 0 -7.3613 1.4756 0.0103 H 0 0 0 0 0 0 1.5002 -0.8273 5.7654 H 0 0 0 0 0 0 1.3834 -2.0311 4.5094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 3 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03975067 > 2_R_27_4_1_3 > 10.515 > 7.04408e-05 > 1 > 2_R_27_4_1_3 > 2_R_27_4_1_3 > ZINC03975067-806 $$$$ ZINC03976393 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.1462 0.0533 -0.3224 C 0 0 0 0 0 0 0.3516 1.5773 -0.3290 C 0 0 0 0 0 0 1.8354 1.9331 -0.5206 C 0 0 0 0 0 0 -0.5254 2.2550 -1.3739 C 0 0 0 0 0 0 -1.4797 3.1457 -1.0508 C 0 0 0 0 0 0 -0.2459 1.8654 -2.6845 N 0 0 0 0 0 0 -0.9311 2.3542 -3.7481 N 0 0 0 0 0 0 -0.5952 1.9465 -4.9193 C 0 0 0 0 0 0 -1.3011 2.4354 -6.0655 N 0 0 0 0 0 0 -0.8109 1.9110 -7.1010 C 0 0 0 0 0 0 0.3560 0.9447 -7.0452 C 0 0 2 0 0 0 0.0213 -0.0237 -7.4201 H 0 0 0 0 0 0 0.7217 0.7943 -5.2836 S 0 0 0 0 0 0 1.5684 1.4632 -7.8494 C 0 0 0 0 0 0 2.7026 0.4439 -7.9308 C 0 0 0 0 0 0 2.4341 -0.7320 -8.1633 O 0 0 0 0 0 0 3.9437 0.9217 -7.7290 N 0 0 0 0 0 0 5.1872 0.2314 -7.7307 C 0 0 0 0 0 0 6.2849 0.8798 -7.1238 C 0 0 0 0 0 0 7.5538 0.2693 -7.0992 C 0 0 0 0 0 0 7.7396 -0.9945 -7.6894 C 0 0 0 0 0 0 6.6551 -1.6443 -8.3073 C 0 0 0 0 0 0 5.3853 -1.0354 -8.3327 C 0 0 0 0 0 0 -1.3124 2.1987 -8.3406 O 0 0 0 0 0 0 0.4736 -0.4089 -1.2538 H 0 0 0 0 0 0 0.7029 -0.4134 0.4905 H 0 0 0 0 0 0 -0.9066 -0.1954 -0.1829 H 0 0 0 0 0 0 0.0481 1.9530 0.6497 H 0 0 0 0 0 0 2.2313 1.5471 -1.4600 H 0 0 0 0 0 0 1.9778 3.0145 -0.5211 H 0 0 0 0 0 0 2.4433 1.5234 0.2864 H 0 0 0 0 0 0 -2.0928 3.6161 -1.8058 H 0 0 0 0 0 0 -1.6654 3.4205 -0.0238 H 0 0 0 0 0 0 0.4785 1.1819 -2.8825 H 0 0 0 0 0 0 1.2679 1.6790 -8.8754 H 0 0 0 0 0 0 1.9233 2.4034 -7.4257 H 0 0 0 0 0 0 3.9982 1.8990 -7.4930 H 0 0 0 0 0 0 6.1649 1.8499 -6.6640 H 0 0 0 0 0 0 8.3861 0.7710 -6.6270 H 0 0 0 0 0 0 8.7127 -1.4643 -7.6712 H 0 0 0 0 0 0 6.7947 -2.6122 -8.7664 H 0 0 0 0 0 0 4.5810 -1.5589 -8.8274 H 0 0 0 0 0 0 -2.0320 2.7829 -8.1527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03976393 > 11_R_13_10_14_12 > -38.9585 > 5.68591e-05 > 1 > 11_R_13_10_14_12 > 11_R_13_10_14_12 > ZINC03976393-807 $$$$ ZINC03976592 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 7.7681 3.4009 -1.5021 C 0 0 0 0 0 0 7.9862 2.3817 -0.3713 C 0 0 0 0 0 0 8.0528 3.0813 0.9966 C 0 0 0 0 0 0 6.9242 1.2901 -0.3898 C 0 0 0 0 0 0 7.2216 -0.0062 -0.5889 C 0 0 0 0 0 0 5.6270 1.7605 -0.1816 N 0 0 0 0 0 0 4.5516 0.9343 -0.1547 N 0 0 0 0 0 0 3.3937 1.4588 0.0322 C 0 0 0 0 0 0 2.2364 0.6162 0.0727 N 0 0 0 0 0 0 1.2170 1.3317 0.2630 C 0 0 0 0 0 0 1.2985 2.8399 0.3933 C 0 0 1 0 0 0 0.9637 3.1187 1.3936 H 0 0 0 0 0 0 3.0611 3.2020 0.2453 S 0 0 0 0 0 0 0.4635 3.5548 -0.6919 C 0 0 0 0 0 0 0.4108 5.0683 -0.4962 C 0 0 0 0 0 0 0.2468 5.5219 0.6334 O 0 0 0 0 0 0 0.5285 5.8152 -1.6088 N 0 0 0 0 0 0 0.5365 7.2308 -1.7429 C 0 0 0 0 0 0 0.2782 7.7599 -3.0265 C 0 0 0 0 0 0 0.2880 9.1520 -3.2410 C 0 0 0 0 0 0 0.5645 10.0279 -2.1761 C 0 0 0 0 0 0 0.8354 9.5113 -0.8966 C 0 0 0 0 0 0 0.8265 8.1197 -0.6783 C 0 0 0 0 0 0 0.5748 11.3647 -2.3845 F 0 0 0 0 0 0 -0.0280 0.7729 0.3555 O 0 0 0 0 0 0 6.8406 3.9597 -1.3769 H 0 0 0 0 0 0 8.5846 4.1223 -1.5415 H 0 0 0 0 0 0 7.7253 2.9018 -2.4709 H 0 0 0 0 0 0 8.9526 1.9042 -0.5423 H 0 0 0 0 0 0 7.1369 3.6270 1.2234 H 0 0 0 0 0 0 8.2112 2.3559 1.7957 H 0 0 0 0 0 0 8.8780 3.7929 1.0328 H 0 0 0 0 0 0 8.2391 -0.3300 -0.7460 H 0 0 0 0 0 0 6.4548 -0.7673 -0.5982 H 0 0 0 0 0 0 5.4488 2.7481 -0.0267 H 0 0 0 0 0 0 0.8498 3.3078 -1.6815 H 0 0 0 0 0 0 -0.5668 3.1984 -0.6617 H 0 0 0 0 0 0 0.5783 5.2999 -2.4728 H 0 0 0 0 0 0 0.0628 7.1063 -3.8590 H 0 0 0 0 0 0 0.0839 9.5541 -4.2222 H 0 0 0 0 0 0 1.0530 10.1859 -0.0820 H 0 0 0 0 0 0 1.0524 7.7602 0.3144 H 0 0 0 0 0 0 0.1444 -0.1538 0.2785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03976592 > 11_S_13_10_14_12 > -43.5986 > 6.91054e-05 > 1 > 11_S_13_10_14_12 > 11_S_13_10_14_12 > ZINC03976592-808 $$$$ ZINC03976599 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.4821 0.8707 0.3747 C 0 0 0 0 0 0 -0.5210 1.3851 1.3862 C 0 0 0 0 0 0 -1.9001 1.2085 1.1680 C 0 0 0 0 0 0 -2.8322 1.6887 2.1061 C 0 0 0 0 0 0 -2.3975 2.3473 3.2819 C 0 0 0 0 0 0 -1.0082 2.5359 3.4915 C 0 0 0 0 0 0 -0.0800 2.0519 2.5454 C 0 0 0 0 0 0 -0.4913 3.2503 4.7291 C 0 0 0 0 0 0 -3.2966 2.8732 4.2521 N 0 0 0 0 0 0 -4.5867 2.5688 4.4793 C 0 0 0 0 0 0 -5.2260 1.7159 3.8689 O 0 0 0 0 0 0 -5.2722 3.3359 5.6068 C 0 0 0 0 0 0 -6.5945 3.9884 5.1504 C 0 0 1 0 0 0 -7.2346 3.2649 4.6430 H 0 0 0 0 0 0 -7.3651 4.5809 6.3144 C 0 0 0 0 0 0 -7.6549 5.8075 6.3768 N 0 0 0 0 0 0 -7.1526 6.4541 5.1907 C 0 0 0 0 0 0 -7.3023 7.7155 4.9867 N 0 0 0 0 0 0 -7.9641 8.4109 5.9421 N 0 0 0 0 0 0 -8.1982 9.7824 5.8488 C 0 0 0 0 0 0 -7.7926 10.5417 4.8164 C 0 0 0 0 0 0 -8.9597 10.3600 7.0231 C 0 0 0 0 0 0 -6.3100 5.3887 4.0486 S 0 0 0 0 0 0 -7.7330 3.7158 7.3087 O 0 0 0 0 0 0 0.0883 0.0056 -0.1596 H 0 0 0 0 0 0 1.4087 0.5693 0.8640 H 0 0 0 0 0 0 0.7139 1.6481 -0.3536 H 0 0 0 0 0 0 -2.2536 0.7074 0.2786 H 0 0 0 0 0 0 -3.8809 1.5464 1.8937 H 0 0 0 0 0 0 0.9791 2.1924 2.7065 H 0 0 0 0 0 0 -0.8312 4.2861 4.7419 H 0 0 0 0 0 0 -0.8422 2.7516 5.6330 H 0 0 0 0 0 0 0.5987 3.2574 4.7573 H 0 0 0 0 0 0 -2.8894 3.5449 4.8804 H 0 0 0 0 0 0 -5.4673 2.6134 6.4001 H 0 0 0 0 0 0 -4.6055 4.0881 6.0299 H 0 0 0 0 0 0 -8.2781 7.8387 6.7247 H 0 0 0 0 0 0 -7.2502 10.1210 3.9822 H 0 0 0 0 0 0 -7.9986 11.6010 4.7898 H 0 0 0 0 0 0 -8.3648 11.1317 7.5125 H 0 0 0 0 0 0 -9.8898 10.8136 6.6795 H 0 0 0 0 0 0 -9.2088 9.6032 7.7676 H 0 0 0 0 0 0 -8.2172 4.2594 7.9109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03976599 > 13_S_23_15_12_14 > -43.9959 > 7.42717e-05 > 1 > 13_S_23_15_12_14 > 13_S_23_15_12_14 > ZINC03976599-809 $$$$ ZINC03976610 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.5555 1.2620 0.3879 C 0 0 0 0 0 0 1.1481 1.8084 0.2661 C 0 0 0 0 0 0 0.1735 1.0982 -0.4595 C 0 0 0 0 0 0 -1.1330 1.6071 -0.5753 C 0 0 0 0 0 0 -1.4819 2.8410 0.0256 C 0 0 0 0 0 0 -0.5002 3.5489 0.7637 C 0 0 0 0 0 0 0.8076 3.0312 0.8755 C 0 0 0 0 0 0 -0.8276 4.8706 1.4383 C 0 0 0 0 0 0 -2.7934 3.3905 -0.0397 N 0 0 0 0 0 0 -3.7910 3.1283 -0.9026 C 0 0 0 0 0 0 -3.7160 2.3475 -1.8479 O 0 0 0 0 0 0 -5.0914 3.8967 -0.6838 C 0 0 0 0 0 0 -6.3174 2.9618 -0.6094 C 0 0 2 0 0 0 -6.3375 2.2727 -1.4551 H 0 0 0 0 0 0 -7.6205 3.7372 -0.5881 C 0 0 0 0 0 0 -8.4401 3.6525 0.3677 N 0 0 0 0 0 0 -7.9156 2.7219 1.3352 C 0 0 0 0 0 0 -8.5445 2.4416 2.4219 N 0 0 0 0 0 0 -9.7336 3.0612 2.6125 N 0 0 0 0 0 0 -10.5202 2.8489 3.7443 C 0 0 0 0 0 0 -10.1793 2.0216 4.7473 C 0 0 0 0 0 0 -11.8126 3.6376 3.7547 C 0 0 0 0 0 0 -6.3449 2.0069 0.9215 S 0 0 0 0 0 0 -7.8691 4.5462 -1.6633 O 0 0 0 0 0 0 3.1811 1.6534 -0.4145 H 0 0 0 0 0 0 3.0016 1.5446 1.3418 H 0 0 0 0 0 0 2.5581 0.1733 0.3257 H 0 0 0 0 0 0 0.4192 0.1573 -0.9300 H 0 0 0 0 0 0 -1.8548 1.0235 -1.1263 H 0 0 0 0 0 0 1.5578 3.5739 1.4324 H 0 0 0 0 0 0 -1.1982 5.5909 0.7084 H 0 0 0 0 0 0 -1.5840 4.7282 2.2103 H 0 0 0 0 0 0 0.0539 5.3037 1.9120 H 0 0 0 0 0 0 -2.9822 4.1064 0.6413 H 0 0 0 0 0 0 -5.0336 4.5167 0.2114 H 0 0 0 0 0 0 -5.1942 4.5798 -1.5278 H 0 0 0 0 0 0 -9.9989 3.6858 1.8523 H 0 0 0 0 0 0 -9.2553 1.4622 4.7314 H 0 0 0 0 0 0 -10.8231 1.8904 5.6039 H 0 0 0 0 0 0 -12.6647 2.9593 3.8057 H 0 0 0 0 0 0 -11.8453 4.2918 4.6264 H 0 0 0 0 0 0 -11.9272 4.2564 2.8640 H 0 0 0 0 0 0 -8.7217 4.9088 -1.4786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03976610 > 13_R_23_15_12_14 > -43.9927 > 7.85458e-05 > 1 > 13_R_23_15_12_14 > 13_R_23_15_12_14 > ZINC03976610-810 $$$$ ZINC03976628 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.6634 0.9460 0.6423 C 0 0 0 0 0 0 -0.3640 1.5945 1.5472 C 0 0 0 0 0 0 0.0247 2.1368 2.7865 C 0 0 0 0 0 0 -0.9320 2.7468 3.6174 C 0 0 0 0 0 0 -2.2842 2.8170 3.2213 C 0 0 0 0 0 0 -2.6867 2.2639 1.9798 C 0 0 0 0 0 0 -1.7125 1.6642 1.1445 C 0 0 0 0 0 0 -4.0559 2.3800 1.6089 N 0 0 0 0 0 0 -4.7608 1.6743 0.7068 C 0 0 0 0 0 0 -4.3172 0.7414 0.0421 O 0 0 0 0 0 0 -6.2270 2.0647 0.5415 C 0 0 0 0 0 0 -6.6015 2.3202 -0.9340 C 0 0 1 0 0 0 -6.2816 1.4927 -1.5691 H 0 0 0 0 0 0 -8.0944 2.5166 -1.1137 C 0 0 0 0 0 0 -8.5826 3.5786 -1.5892 N 0 0 0 0 0 0 -7.4987 4.4721 -1.9125 C 0 0 0 0 0 0 -7.7038 5.6389 -2.4140 N 0 0 0 0 0 0 -8.9941 5.9883 -2.6314 N 0 0 0 0 0 0 -9.3595 7.2213 -3.1709 C 0 0 0 0 0 0 -8.4791 8.1746 -3.5212 C 0 0 0 0 0 0 -10.8534 7.4052 -3.3348 C 0 0 0 0 0 0 -5.8750 3.8492 -1.5590 S 0 0 0 0 0 0 -8.8991 1.4790 -0.7283 O 0 0 0 0 0 0 -3.2882 3.4846 4.1462 C 0 0 0 0 0 0 0.2245 0.1094 0.0974 H 0 0 0 0 0 0 1.5086 0.5660 1.2166 H 0 0 0 0 0 0 1.0365 1.6699 -0.0824 H 0 0 0 0 0 0 1.0570 2.0915 3.1029 H 0 0 0 0 0 0 -0.6172 3.1618 4.5638 H 0 0 0 0 0 0 -1.9795 1.2578 0.1806 H 0 0 0 0 0 0 -4.5753 3.0661 2.1299 H 0 0 0 0 0 0 -6.8156 1.2363 0.9375 H 0 0 0 0 0 0 -6.4704 2.9365 1.1497 H 0 0 0 0 0 0 -9.6654 5.2669 -2.3720 H 0 0 0 0 0 0 -8.8115 9.1142 -3.9357 H 0 0 0 0 0 0 -7.4146 8.0347 -3.4013 H 0 0 0 0 0 0 -11.4169 6.5334 -3.0006 H 0 0 0 0 0 0 -11.1905 8.2663 -2.7572 H 0 0 0 0 0 0 -11.0961 7.5818 -4.3830 H 0 0 0 0 0 0 -9.7690 1.7781 -0.9437 H 0 0 0 0 0 0 -3.7139 4.3694 3.6726 H 0 0 0 0 0 0 -4.0947 2.7948 4.3966 H 0 0 0 0 0 0 -2.8200 3.7989 5.0795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03976628 > 12_S_22_14_11_13 > -42.4269 > 8.18404e-05 > 1 > 12_S_22_14_11_13 > 12_S_22_14_11_13 > ZINC03976628-811 $$$$ ZINC03976632 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.4864 2.1046 0.1489 C 0 0 0 0 0 0 -0.5313 1.9599 1.2616 C 0 0 0 0 0 0 -0.1272 1.5344 2.5410 C 0 0 0 0 0 0 -1.0784 1.3921 3.5669 C 0 0 0 0 0 0 -2.4391 1.6769 3.3267 C 0 0 0 0 0 0 -2.8536 2.1164 2.0444 C 0 0 0 0 0 0 -1.8893 2.2430 1.0145 C 0 0 0 0 0 0 -4.2395 2.3676 1.8397 N 0 0 0 0 0 0 -4.8450 3.0983 0.8868 C 0 0 0 0 0 0 -4.2625 3.7282 0.0077 O 0 0 0 0 0 0 -6.3690 3.1557 0.9472 C 0 0 0 0 0 0 -7.0221 2.7902 -0.4029 C 0 0 2 0 0 0 -6.5820 3.3641 -1.2199 H 0 0 0 0 0 0 -8.5185 3.0353 -0.3930 C 0 0 0 0 0 0 -9.3545 2.1119 -0.5948 N 0 0 0 0 0 0 -8.6313 0.8885 -0.8352 C 0 0 0 0 0 0 -9.2330 -0.2243 -1.0687 N 0 0 0 0 0 0 -10.5869 -0.1911 -1.0845 N 0 0 0 0 0 0 -11.3649 -1.3229 -1.3262 C 0 0 0 0 0 0 -10.8553 -2.5443 -1.5610 C 0 0 0 0 0 0 -12.8563 -1.0632 -1.3033 C 0 0 0 0 0 0 -6.8635 1.0315 -0.7744 S 0 0 0 0 0 0 -8.9271 4.3181 -0.1483 O 0 0 0 0 0 0 -3.4370 1.5104 4.4605 C 0 0 0 0 0 0 0.5234 1.1929 -0.4477 H 0 0 0 0 0 0 1.4823 2.2951 0.5498 H 0 0 0 0 0 0 0.2246 2.9347 -0.5081 H 0 0 0 0 0 0 0.9114 1.3115 2.7397 H 0 0 0 0 0 0 -0.7531 1.0608 4.5423 H 0 0 0 0 0 0 -2.1747 2.5486 0.0192 H 0 0 0 0 0 0 -4.8458 1.9688 2.5363 H 0 0 0 0 0 0 -6.7534 2.5124 1.7395 H 0 0 0 0 0 0 -6.6307 4.1778 1.2234 H 0 0 0 0 0 0 -10.9781 0.7338 -0.9118 H 0 0 0 0 0 0 -11.4999 -3.3909 -1.7432 H 0 0 0 0 0 0 -9.7895 -2.7205 -1.5760 H 0 0 0 0 0 0 -13.0915 -0.0182 -1.0986 H 0 0 0 0 0 0 -13.2968 -1.3255 -2.2657 H 0 0 0 0 0 0 -13.3311 -1.6728 -0.5340 H 0 0 0 0 0 0 -9.8684 4.2697 -0.2132 H 0 0 0 0 0 0 -3.9666 2.4457 4.6440 H 0 0 0 0 0 0 -4.1634 0.7343 4.2189 H 0 0 0 0 0 0 -2.9400 1.2243 5.3879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03976632 > 12_R_22_14_11_13 > -42.4269 > 0.000178837 > 1 > 12_R_22_14_11_13 > 12_R_22_14_11_13 > ZINC03976632-812 $$$$ ZINC03976645 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.4562 1.4185 0.8018 C 0 0 0 0 0 0 -0.4048 -0.0290 0.3473 C 0 0 0 0 0 0 -0.6380 -1.0575 1.2824 C 0 0 0 0 0 0 -0.5947 -2.4063 0.8845 C 0 0 0 0 0 0 -0.3097 -2.7498 -0.4529 C 0 0 0 0 0 0 -0.0877 -1.7158 -1.3934 C 0 0 0 0 0 0 -0.1299 -0.3613 -0.9999 C 0 0 0 0 0 0 0.1192 0.7205 -2.0360 C 0 0 0 0 0 0 -0.3034 -4.1335 -0.7814 N 0 0 0 0 0 0 0.2292 -4.7539 -1.8494 C 0 0 0 0 0 0 0.8631 -4.1959 -2.7415 O 0 0 0 0 0 0 0.0436 -6.2677 -1.9132 C 0 0 0 0 0 0 -0.5047 -6.7347 -3.2788 C 0 0 1 0 0 0 0.0816 -6.3197 -4.1001 H 0 0 0 0 0 0 -0.5040 -8.2461 -3.4029 C 0 0 0 0 0 0 -1.5605 -8.9071 -3.6013 N 0 0 0 0 0 0 -2.6634 -7.9838 -3.6944 C 0 0 0 0 0 0 -3.8705 -8.3819 -3.8929 N 0 0 0 0 0 0 -4.0569 -9.7177 -4.0170 N 0 0 0 0 0 0 -5.3116 -10.2856 -4.2357 C 0 0 0 0 0 0 -6.4467 -9.5734 -4.3406 C 0 0 0 0 0 0 -5.2947 -11.7954 -4.3483 C 0 0 0 0 0 0 -2.2340 -6.2722 -3.5059 S 0 0 0 0 0 0 0.7084 -8.8695 -3.2851 O 0 0 0 0 0 0 -1.2275 1.9626 0.2564 H 0 0 0 0 0 0 -0.6819 1.4952 1.8656 H 0 0 0 0 0 0 0.5027 1.9070 0.6277 H 0 0 0 0 0 0 -0.8523 -0.8175 2.3137 H 0 0 0 0 0 0 -0.7774 -3.1733 1.6225 H 0 0 0 0 0 0 0.1091 -1.9448 -2.4298 H 0 0 0 0 0 0 0.9786 1.3289 -1.7539 H 0 0 0 0 0 0 0.3227 0.2928 -3.0182 H 0 0 0 0 0 0 -0.7520 1.3690 -2.1284 H 0 0 0 0 0 0 -0.7340 -4.7352 -0.0988 H 0 0 0 0 0 0 1.0251 -6.7088 -1.7351 H 0 0 0 0 0 0 -0.6039 -6.6160 -1.1078 H 0 0 0 0 0 0 -3.1985 -10.2617 -3.9426 H 0 0 0 0 0 0 -6.4494 -8.4962 -4.2594 H 0 0 0 0 0 0 -7.3954 -10.0598 -4.5105 H 0 0 0 0 0 0 -5.9260 -12.2358 -3.5760 H 0 0 0 0 0 0 -5.6812 -12.1027 -5.3204 H 0 0 0 0 0 0 -4.2910 -12.2075 -4.2391 H 0 0 0 0 0 0 0.5047 -9.7824 -3.4179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03976645 > 13_S_23_15_12_14 > -41.6618 > 6.99704e-05 > 1 > 13_S_23_15_12_14 > 13_S_23_15_12_14 > ZINC03976645-813 $$$$ ZINC03976659 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.3670 1.4754 -0.1136 C 0 0 0 0 0 0 -0.2321 -0.0265 0.0613 C 0 0 0 0 0 0 0.5615 -0.5320 1.1109 C 0 0 0 0 0 0 0.7049 -1.9193 1.2964 C 0 0 0 0 0 0 0.0581 -2.8260 0.4245 C 0 0 0 0 0 0 -0.7443 -2.3161 -0.6182 C 0 0 0 0 0 0 -0.8915 -0.9258 -0.8087 C 0 0 0 0 0 0 -1.7578 -0.4160 -1.9469 C 0 0 0 0 0 0 0.1340 -4.2404 0.5528 N 0 0 0 0 0 0 1.0149 -4.9903 1.2391 C 0 0 0 0 0 0 1.9701 -4.5485 1.8724 O 0 0 0 0 0 0 0.8040 -6.5011 1.1824 C 0 0 0 0 0 0 0.7971 -7.1452 2.5854 C 0 0 2 0 0 0 1.6679 -6.8340 3.1646 H 0 0 0 0 0 0 0.7831 -8.6599 2.5135 C 0 0 0 0 0 0 -0.1453 -9.3505 3.0171 N 0 0 0 0 0 0 -1.0916 -8.4571 3.6366 C 0 0 0 0 0 0 -2.1485 -8.8884 4.2298 N 0 0 0 0 0 0 -2.3285 -10.2306 4.2504 N 0 0 0 0 0 0 -3.4285 -10.8334 4.8597 C 0 0 0 0 0 0 -4.4087 -10.1511 5.4763 C 0 0 0 0 0 0 -3.4320 -12.3448 4.7710 C 0 0 0 0 0 0 -0.6959 -6.7317 3.5104 S 0 0 0 0 0 0 1.8336 -9.2518 1.8665 O 0 0 0 0 0 0 -0.0019 1.7801 -1.0945 H 0 0 0 0 0 0 -1.4098 1.7789 -0.0201 H 0 0 0 0 0 0 0.2070 2.0169 0.6388 H 0 0 0 0 0 0 1.0670 0.1417 1.7873 H 0 0 0 0 0 0 1.3112 -2.2611 2.1215 H 0 0 0 0 0 0 -1.2514 -2.9958 -1.2869 H 0 0 0 0 0 0 -1.1673 0.1923 -2.6323 H 0 0 0 0 0 0 -2.1922 -1.2364 -2.5185 H 0 0 0 0 0 0 -2.5763 0.1917 -1.5606 H 0 0 0 0 0 0 -0.5579 -4.7521 0.0306 H 0 0 0 0 0 0 -0.1149 -6.7477 0.6494 H 0 0 0 0 0 0 1.6247 -6.9071 0.5899 H 0 0 0 0 0 0 -1.5854 -10.7527 3.7882 H 0 0 0 0 0 0 -4.3979 -9.0724 5.5353 H 0 0 0 0 0 0 -5.2410 -10.6638 5.9342 H 0 0 0 0 0 0 -3.4330 -12.7786 5.7714 H 0 0 0 0 0 0 -4.3265 -12.6875 4.2502 H 0 0 0 0 0 0 -2.5625 -12.7303 4.2374 H 0 0 0 0 0 0 1.6587 -10.1761 1.9543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03976659 > 13_R_23_15_12_14 > -41.663 > 0.000100708 > 1 > 13_R_23_15_12_14 > 13_R_23_15_12_14 > ZINC03976659-814 $$$$ ZINC03976706 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -8.8221 10.5704 4.4682 C 0 0 0 0 0 0 -7.9860 11.0035 3.2757 C 0 0 0 0 0 0 -8.4304 12.1000 2.5088 C 0 0 0 0 0 0 -7.6844 12.5460 1.4055 C 0 0 0 0 0 0 -6.4852 11.9003 1.0615 C 0 0 0 0 0 0 -6.0286 10.7909 1.8104 C 0 0 0 0 0 0 -6.7823 10.3365 2.9251 C 0 0 0 0 0 0 -6.2937 9.1359 3.7314 C 0 0 0 0 0 0 -4.7956 10.1471 1.5165 N 0 0 0 0 0 0 -4.1891 9.9949 0.3268 C 0 0 0 0 0 0 -4.6196 10.4275 -0.7393 O 0 0 0 0 0 0 -2.8810 9.2111 0.3301 C 0 0 0 0 0 0 -3.0041 7.8879 -0.4530 C 0 0 1 0 0 0 -3.4324 8.0582 -1.4422 H 0 0 0 0 0 0 -1.6633 7.1985 -0.6159 C 0 0 0 0 0 0 -1.4407 6.0422 -0.1620 N 0 0 0 0 0 0 -2.6442 5.5601 0.4672 C 0 0 0 0 0 0 -2.7068 4.4019 1.0253 N 0 0 0 0 0 0 -1.5871 3.6478 0.9902 N 0 0 0 0 0 0 -1.5642 2.3816 1.5590 C 0 0 0 0 0 0 -0.4949 1.5738 1.5589 C 0 0 0 0 0 0 -4.0194 6.6811 0.4249 S 0 0 0 0 0 0 -0.6927 7.8968 -1.2811 O 0 0 0 0 0 0 -8.2104 10.5156 5.3690 H 0 0 0 0 0 0 -9.6317 11.2740 4.6638 H 0 0 0 0 0 0 -9.2687 9.5928 4.2852 H 0 0 0 0 0 0 -9.3479 12.6107 2.7639 H 0 0 0 0 0 0 -8.0270 13.3894 0.8243 H 0 0 0 0 0 0 -5.9216 12.2771 0.2206 H 0 0 0 0 0 0 -5.5041 9.4412 4.4180 H 0 0 0 0 0 0 -7.0844 8.6676 4.3147 H 0 0 0 0 0 0 -5.9036 8.3564 3.0764 H 0 0 0 0 0 0 -4.3769 9.6594 2.2908 H 0 0 0 0 0 0 -2.5370 9.0259 1.3482 H 0 0 0 0 0 0 -2.1312 9.8520 -0.1356 H 0 0 0 0 0 0 -0.7991 4.0802 0.5099 H 0 0 0 0 0 0 -2.5036 2.0943 2.0131 H 0 0 0 0 0 0 -0.5417 0.5977 2.0194 H 0 0 0 0 0 0 0.4389 1.8683 1.1033 H 0 0 0 0 0 0 0.0400 7.3006 -1.2998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03976706 > 13_S_22_15_12_14 > -30.9515 > 9.704e-05 > 1 > 13_S_22_15_12_14 > 13_S_22_15_12_14 > ZINC03976706-815 $$$$ ZINC03977220 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.6810 1.4309 -7.0396 C 0 0 0 0 0 0 1.3740 0.1179 -6.2927 C 0 0 0 0 0 0 2.6473 -0.7547 -6.3343 C 0 0 0 0 0 0 0.2589 -0.6446 -7.0349 C 0 0 0 0 0 0 0.9123 0.4375 -4.8592 C 0 0 0 0 0 0 -0.2419 1.2290 -4.6588 C 0 0 0 0 0 0 -0.6921 1.5404 -3.3621 C 0 0 0 0 0 0 -0.0048 1.0717 -2.2278 C 0 0 0 0 0 0 1.1520 0.2785 -2.4177 C 0 0 0 0 0 0 1.6023 -0.0329 -3.7157 C 0 0 0 0 0 0 -0.5153 1.4242 -0.9976 O 0 0 0 0 0 0 0.1574 0.9654 0.1653 C 0 0 0 0 0 0 -0.5998 1.4866 1.3879 C 0 0 0 0 0 0 0.1910 0.9474 2.9330 S 0 0 0 0 0 0 -0.8482 1.6618 4.2561 C 0 0 0 0 0 0 -0.6673 1.5399 5.5354 N 0 0 0 0 0 0 -2.0692 2.4965 2.7775 H 0 0 0 0 0 0 -1.5565 2.1508 6.4172 C 0 0 0 0 0 0 -2.6128 2.8742 5.9836 C 0 0 0 0 0 0 -2.8364 3.0252 4.5466 C 0 0 0 0 0 0 -3.7615 3.6585 4.0448 O 0 0 0 0 0 0 -1.9303 2.4029 3.7671 N 0 0 0 0 0 0 -1.2277 1.9276 7.7358 N 0 0 0 0 0 0 2.4544 2.0029 -6.5254 H 0 0 0 0 0 0 2.0340 1.2402 -8.0535 H 0 0 0 0 0 0 0.8038 2.0721 -7.1227 H 0 0 0 0 0 0 2.4921 -1.7179 -5.8470 H 0 0 0 0 0 0 2.9500 -0.9643 -7.3608 H 0 0 0 0 0 0 3.4906 -0.2607 -5.8501 H 0 0 0 0 0 0 -0.6560 -0.0582 -7.1180 H 0 0 0 0 0 0 0.5620 -0.9079 -8.0487 H 0 0 0 0 0 0 0.0056 -1.5707 -6.5174 H 0 0 0 0 0 0 -0.7972 1.6077 -5.5036 H 0 0 0 0 0 0 -1.5768 2.1469 -3.2357 H 0 0 0 0 0 0 1.7170 -0.1070 -1.5833 H 0 0 0 0 0 0 2.4889 -0.6408 -3.8033 H 0 0 0 0 0 0 0.1833 -0.1255 0.1833 H 0 0 0 0 0 0 1.1842 1.3348 0.1805 H 0 0 0 0 0 0 -0.6297 2.5764 1.3573 H 0 0 0 0 0 0 -1.6270 1.1214 1.3600 H 0 0 0 0 0 0 -3.2959 3.3435 6.6757 H 0 0 0 0 0 0 -0.4189 1.3735 7.9795 H 0 0 0 0 0 0 -1.7644 2.2966 8.5073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 18 1 0 0 0 17 22 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 41 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 20 21 2 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03977220 > -19.4528 > 0.000115931 > 1 > ZINC03977220-816 $$$$ ZINC03977220 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.7269 1.4108 -7.0159 C 0 0 0 0 0 0 1.4018 0.1047 -6.2648 C 0 0 0 0 0 0 2.6722 -0.7729 -6.2773 C 0 0 0 0 0 0 0.2970 -0.6593 -7.0209 C 0 0 0 0 0 0 0.9160 0.4368 -4.8422 C 0 0 0 0 0 0 -0.2386 1.2340 -4.6681 C 0 0 0 0 0 0 -0.7102 1.5567 -3.3818 C 0 0 0 0 0 0 -0.0448 1.0942 -2.2321 C 0 0 0 0 0 0 1.1121 0.2954 -2.3957 C 0 0 0 0 0 0 1.5840 -0.0275 -3.6832 C 0 0 0 0 0 0 -0.5756 1.4580 -1.0138 O 0 0 0 0 0 0 0.0752 1.0057 0.1650 C 0 0 0 0 0 0 -0.6900 1.5316 1.3797 C 0 0 0 0 0 0 0.0842 0.9930 2.9324 S 0 0 0 0 0 0 -0.9837 1.7282 4.1557 C 0 0 0 0 0 0 -0.6444 1.4907 5.4168 N 0 0 0 0 0 0 -4.3744 4.0698 4.9638 H 0 0 0 0 0 0 -1.4294 2.0310 6.3458 C 0 0 0 0 0 0 -2.5491 2.8056 6.0279 C 0 0 0 0 0 0 -2.8009 2.9829 4.6605 C 0 0 0 0 0 0 -3.8681 3.7216 4.2505 O 0 0 0 0 0 0 -2.0153 2.4423 3.7238 N 0 0 0 0 0 0 -1.0866 1.7910 7.6111 N 0 0 0 0 0 0 2.4930 1.9838 -6.4920 H 0 0 0 0 0 0 2.0971 1.2114 -8.0220 H 0 0 0 0 0 0 0.8536 2.0547 -7.1191 H 0 0 0 0 0 0 2.5045 -1.7317 -5.7851 H 0 0 0 0 0 0 2.9924 -0.9916 -7.2965 H 0 0 0 0 0 0 3.5085 -0.2783 -5.7816 H 0 0 0 0 0 0 -0.6140 -0.0700 -7.1242 H 0 0 0 0 0 0 0.6168 -0.9316 -8.0272 H 0 0 0 0 0 0 0.0311 -1.5803 -6.5006 H 0 0 0 0 0 0 -0.7778 1.6086 -5.5249 H 0 0 0 0 0 0 -1.5945 2.1673 -3.2735 H 0 0 0 0 0 0 1.6598 -0.0850 -1.5475 H 0 0 0 0 0 0 2.4696 -0.6391 -3.7498 H 0 0 0 0 0 0 0.0974 -0.0850 0.1892 H 0 0 0 0 0 0 1.1032 1.3707 0.1926 H 0 0 0 0 0 0 -0.7230 2.6212 1.3567 H 0 0 0 0 0 0 -1.7208 1.1771 1.3534 H 0 0 0 0 0 0 -3.1750 3.2364 6.7933 H 0 0 0 0 0 0 -0.2709 1.2267 7.7971 H 0 0 0 0 0 0 -1.6009 2.1445 8.4009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 18 1 0 0 0 17 21 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 41 1 0 0 0 19 20 1 0 0 0 20 22 2 0 0 0 20 21 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03977220 > -141.18 > 9.00778e-05 > 1 > ZINC03977220-817 $$$$ ZINC03977220 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.8278 1.4861 -7.0537 C 0 0 0 0 0 0 1.5013 0.1801 -6.3030 C 0 0 0 0 0 0 2.7778 -0.6887 -6.2950 C 0 0 0 0 0 0 0.4124 -0.5939 -7.0718 C 0 0 0 0 0 0 0.9935 0.5133 -4.8883 C 0 0 0 0 0 0 -0.1689 1.3031 -4.7330 C 0 0 0 0 0 0 -0.6607 1.6267 -3.4546 C 0 0 0 0 0 0 -0.0083 1.1725 -2.2942 C 0 0 0 0 0 0 1.1562 0.3812 -2.4388 C 0 0 0 0 0 0 1.6484 0.0574 -3.7185 C 0 0 0 0 0 0 -0.5588 1.5367 -1.0848 O 0 0 0 0 0 0 0.0776 1.0933 0.1050 C 0 0 0 0 0 0 -0.7092 1.6184 1.3075 C 0 0 0 0 0 0 0.0425 1.0934 2.8741 S 0 0 0 0 0 0 -1.0885 1.8529 4.0700 C 0 0 0 0 0 0 -0.6756 1.5609 5.3627 N 0 0 0 0 0 0 0.1477 0.9993 5.5154 H 0 0 0 0 0 0 -1.3961 2.0420 6.4432 C 0 0 0 0 0 0 -2.4941 2.7912 6.2045 C 0 0 0 0 0 0 -2.9156 3.0898 4.8288 C 0 0 0 0 0 0 -3.9142 3.7712 4.6062 O 0 0 0 0 0 0 -2.1354 2.5677 3.7885 N 0 0 0 0 0 0 -1.0294 1.7813 7.7495 N 0 0 0 0 0 0 2.5826 2.0661 -6.5213 H 0 0 0 0 0 0 2.2132 1.2860 -8.0540 H 0 0 0 0 0 0 0.9516 2.1234 -7.1712 H 0 0 0 0 0 0 2.6099 -1.6472 -5.8023 H 0 0 0 0 0 0 3.1135 -0.9083 -7.3091 H 0 0 0 0 0 0 3.6037 -0.1867 -5.7896 H 0 0 0 0 0 0 -0.5011 -0.0113 -7.1897 H 0 0 0 0 0 0 0.7480 -0.8670 -8.0727 H 0 0 0 0 0 0 0.1455 -1.5151 -6.5525 H 0 0 0 0 0 0 -0.6985 1.6712 -5.5985 H 0 0 0 0 0 0 -1.5506 2.2316 -3.3611 H 0 0 0 0 0 0 1.6947 0.0071 -1.5821 H 0 0 0 0 0 0 2.5390 -0.5484 -3.7713 H 0 0 0 0 0 0 0.1068 0.0029 0.1334 H 0 0 0 0 0 0 1.1024 1.4657 0.1460 H 0 0 0 0 0 0 -0.7511 2.7078 1.2811 H 0 0 0 0 0 0 -1.7377 1.2580 1.2687 H 0 0 0 0 0 0 -3.0860 3.1871 7.0166 H 0 0 0 0 0 0 -0.2239 1.2310 8.0098 H 0 0 0 0 0 0 -1.5674 2.1409 8.5269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 41 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 20 21 2 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03977220 > 1.80692 > 0.000127606 > 1 > ZINC03977220-818 $$$$ ZINC03977550 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -2.3074 -0.3787 2.6703 C 0 0 0 0 0 0 -2.9306 0.2401 1.4253 C 0 0 0 0 0 0 -4.1999 0.8413 1.5402 C 0 0 0 0 0 0 -4.8177 1.4341 0.4273 C 0 0 0 0 0 0 -4.1720 1.4357 -0.8276 C 0 0 0 0 0 0 -2.9003 0.8256 -0.9580 C 0 0 0 0 0 0 -2.2654 0.2337 0.1706 C 0 0 0 0 0 0 -0.9350 -0.4101 0.0492 C 0 0 0 0 0 0 0.1420 0.1587 -0.3753 N 0 0 0 0 0 0 0.1377 1.4894 -0.6548 N 0 0 0 0 0 0 1.1981 2.1647 -1.1191 C 0 0 0 0 0 0 2.2896 1.6425 -1.3551 O 0 0 0 0 0 0 1.0032 3.6569 -1.3814 C 0 0 0 0 0 0 2.2877 4.3272 -1.2433 N 0 0 0 0 0 0 2.5406 5.3492 -0.4243 C 0 0 0 0 0 0 1.6598 5.9662 0.1702 O 0 0 0 0 0 0 3.9820 5.7471 -0.3155 C 0 0 0 0 0 0 5.0147 4.7805 -0.3760 C 0 0 0 0 0 0 6.3626 5.1735 -0.2540 C 0 0 0 0 0 0 6.6855 6.5309 -0.0621 C 0 0 0 0 0 0 5.6624 7.4939 0.0155 C 0 0 0 0 0 0 4.3166 7.1026 -0.1057 C 0 0 0 0 0 0 5.9744 8.7968 0.2072 F 0 0 0 0 0 0 -2.2933 0.8109 -2.1870 O 0 0 0 0 0 0 -4.8591 2.0818 -2.0240 C 0 0 0 0 0 0 -6.0492 1.9987 0.5853 O 0 0 0 0 0 0 -1.3320 0.0639 2.8763 H 0 0 0 0 0 0 -2.9316 -0.2197 3.5503 H 0 0 0 0 0 0 -2.1819 -1.4546 2.5447 H 0 0 0 0 0 0 -4.7146 0.8527 2.4908 H 0 0 0 0 0 0 -0.8667 -1.4548 0.3546 H 0 0 0 0 0 0 -0.7328 1.9760 -0.4873 H 0 0 0 0 0 0 0.6311 3.7974 -2.3962 H 0 0 0 0 0 0 0.2541 4.0625 -0.6986 H 0 0 0 0 0 0 3.0726 3.8432 -1.6546 H 0 0 0 0 0 0 4.7831 3.7316 -0.5033 H 0 0 0 0 0 0 7.1487 4.4338 -0.3013 H 0 0 0 0 0 0 7.7164 6.8380 0.0338 H 0 0 0 0 0 0 3.5378 7.8489 -0.0376 H 0 0 0 0 0 0 -1.4706 0.3360 -2.1890 H 0 0 0 0 0 0 -5.2292 3.0733 -1.7638 H 0 0 0 0 0 0 -4.1928 2.2064 -2.8770 H 0 0 0 0 0 0 -5.7002 1.4680 -2.3464 H 0 0 0 0 0 0 -6.4116 2.3382 -0.2180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03977550 > -14.9658 > 4.89674e-05 > 1 > ZINC03977550-819 $$$$ ZINC03978975 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 0.9984 1.4204 0.0995 C 0 0 0 0 0 0 0.7537 2.7186 -0.6432 C 0 0 0 0 0 0 0.8815 2.7621 -2.0455 C 0 0 0 0 0 0 0.6422 3.9639 -2.7366 C 0 0 0 0 0 0 0.2798 5.1270 -2.0311 C 0 0 0 0 0 0 0.1609 5.0968 -0.6205 C 0 0 0 0 0 0 0.3880 3.8827 0.0632 C 0 0 0 0 0 0 -0.2163 6.2238 0.1584 N 0 0 0 0 0 0 -0.0736 7.5264 -0.1368 C 0 0 0 0 0 0 0.4409 7.9645 -1.1644 O 0 0 0 0 0 0 -0.5000 8.5389 0.9222 C 0 0 0 0 0 0 0.9432 9.4047 1.6182 S 0 0 0 0 0 0 1.7983 10.1561 0.1923 C 0 0 0 0 0 0 1.0074 10.6708 -0.7754 N 0 0 0 0 0 0 0.0130 10.5408 -0.6920 H 0 0 0 0 0 0 1.5676 11.3043 -1.9171 C 0 0 0 0 0 0 0.8156 11.7502 -2.7731 O 0 0 0 0 0 0 3.0191 11.3679 -1.9208 C 0 0 0 0 0 0 3.7537 10.8494 -0.9172 C 0 0 0 0 0 0 3.1613 10.2129 0.1828 N 0 3 0 0 0 0 3.9945 9.6444 1.2797 C 0 0 0 0 0 0 4.5869 8.2563 0.9394 C 0 0 0 0 0 0 5.5476 7.7991 2.0475 C 0 0 0 0 0 0 3.5177 7.1796 0.6917 C 0 0 0 0 0 0 5.0967 10.8900 -0.8741 O 0 0 0 0 0 0 1.3884 1.6076 1.1004 H 0 0 0 0 0 0 0.0688 0.8582 0.1922 H 0 0 0 0 0 0 1.7215 0.7985 -0.4296 H 0 0 0 0 0 0 1.1549 1.8735 -2.5976 H 0 0 0 0 0 0 0.7301 3.9911 -3.8133 H 0 0 0 0 0 0 0.0858 6.0252 -2.5976 H 0 0 0 0 0 0 0.2891 3.8328 1.1380 H 0 0 0 0 0 0 -0.5781 6.0024 1.0735 H 0 0 0 0 0 0 -1.1937 9.2547 0.4814 H 0 0 0 0 0 0 -1.0371 8.0426 1.7317 H 0 0 0 0 0 0 3.4985 11.8510 -2.7606 H 0 0 0 0 0 0 4.8114 10.3367 1.4882 H 0 0 0 0 0 0 3.4502 9.6002 2.2204 H 0 0 0 0 0 0 5.1758 8.3466 0.0251 H 0 0 0 0 0 0 5.0328 7.6709 3.0007 H 0 0 0 0 0 0 6.0157 6.8459 1.7966 H 0 0 0 0 0 0 6.3520 8.5202 2.1997 H 0 0 0 0 0 0 3.9789 6.2145 0.4756 H 0 0 0 0 0 0 2.8718 7.0408 1.5591 H 0 0 0 0 0 0 2.8938 7.4227 -0.1674 H 0 0 0 0 0 0 5.4218 11.3182 -1.6550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M CHG 1 20 1 M END > ZINC03978975 > 20.5947 > 7.83351e-05 > 1 > ZINC03978975-820 $$$$ ZINC03978975 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 1.4825 1.7223 -0.4663 C 0 0 0 0 0 0 0.9763 3.0635 -0.9576 C 0 0 0 0 0 0 0.7890 3.2837 -2.3365 C 0 0 0 0 0 0 0.3069 4.5247 -2.7918 C 0 0 0 0 0 0 0.0159 5.5515 -1.8737 C 0 0 0 0 0 0 0.2133 5.3440 -0.4875 C 0 0 0 0 0 0 0.6815 4.0906 -0.0379 C 0 0 0 0 0 0 -0.0697 6.3285 0.4963 N 0 0 0 0 0 0 -0.0508 7.6645 0.3643 C 0 0 0 0 0 0 0.2369 8.2601 -0.6745 O 0 0 0 0 0 0 -0.3019 8.4812 1.6306 C 0 0 0 0 0 0 1.2393 9.1884 2.2968 S 0 0 0 0 0 0 1.8247 10.1240 0.8819 C 0 0 0 0 0 0 0.9135 10.9338 0.3374 N 0 0 0 0 0 0 -0.5576 12.3064 -0.9347 H 0 0 0 0 0 0 1.2326 11.6155 -0.7574 C 0 0 0 0 0 0 0.2938 12.4033 -1.3373 O 0 0 0 0 0 0 2.5145 11.5674 -1.2944 C 0 0 0 0 0 0 3.4551 10.7633 -0.6399 C 0 0 0 0 0 0 3.1079 10.0390 0.4610 N 0 3 0 0 0 0 4.1500 9.2389 1.1745 C 0 0 0 0 0 0 4.5792 7.9547 0.4253 C 0 0 0 0 0 0 5.6774 7.2286 1.2143 C 0 0 0 0 0 0 3.4131 7.0011 0.1370 C 0 0 0 0 0 0 4.7418 10.7359 -1.1058 O 0 0 0 0 0 0 2.0738 1.8349 0.4429 H 0 0 0 0 0 0 0.6442 1.0590 -0.2511 H 0 0 0 0 0 0 2.1121 1.2434 -1.2171 H 0 0 0 0 0 0 1.0049 2.5001 -3.0496 H 0 0 0 0 0 0 0.1526 4.6862 -3.8490 H 0 0 0 0 0 0 -0.3697 6.4850 -2.2551 H 0 0 0 0 0 0 0.8256 3.9071 1.0171 H 0 0 0 0 0 0 -0.2306 5.9708 1.4257 H 0 0 0 0 0 0 -1.0034 9.2841 1.4020 H 0 0 0 0 0 0 -0.7724 7.8664 2.3981 H 0 0 0 0 0 0 2.7406 12.1563 -2.1724 H 0 0 0 0 0 0 5.0109 9.8976 1.3044 H 0 0 0 0 0 0 3.8275 9.0096 2.1878 H 0 0 0 0 0 0 5.0190 8.2277 -0.5347 H 0 0 0 0 0 0 5.3192 6.8946 2.1891 H 0 0 0 0 0 0 6.0348 6.3488 0.6772 H 0 0 0 0 0 0 6.5403 7.8745 1.3820 H 0 0 0 0 0 0 3.7669 6.0729 -0.3146 H 0 0 0 0 0 0 2.8751 6.7331 1.0465 H 0 0 0 0 0 0 2.7090 7.4351 -0.5706 H 0 0 0 0 0 0 4.9070 11.1542 -1.9381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 18 19 2 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M CHG 1 20 1 M END > ZINC03978975 > -96.3657 > 0.000130988 > 1 > ZINC03978975-821 $$$$ ZINC03979408 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.2738 3.7319 -0.8004 C 0 0 0 0 0 0 2.4964 4.1251 0.4705 C 0 0 0 0 0 0 2.3889 5.6571 0.5188 C 0 0 0 0 0 0 3.2767 3.6574 1.7141 C 0 0 0 0 0 0 1.1445 3.5563 0.4587 N 0 0 2 0 0 0 1.0542 2.1992 0.4343 N 0 0 0 0 0 0 -0.0669 1.5854 0.2139 C 0 0 0 0 0 0 -0.0411 0.1037 0.1000 C 0 0 0 0 0 0 -1.1328 -0.6459 0.5990 C 0 0 0 0 0 0 -1.1640 -2.0494 0.4993 C 0 0 0 0 0 0 -0.0887 -2.7357 -0.1032 C 0 0 0 0 0 0 1.0099 -2.0055 -0.5950 C 0 0 0 0 0 0 1.0429 -0.6019 -0.4935 C 0 0 0 0 0 0 2.1443 0.0384 -0.9848 O 0 0 0 0 0 0 -0.0892 -4.1845 -0.2247 C 0 0 0 0 0 0 -0.0844 -5.3372 -0.3238 N 0 0 0 0 0 0 -2.7717 -3.0336 1.2334 Br 0 0 0 0 0 0 -1.3748 2.2811 0.0769 C 0 0 0 0 0 0 -1.8918 3.1111 1.1080 C 0 0 0 0 0 0 -3.1578 3.6966 0.9289 C 0 0 0 0 0 0 -3.8558 3.4520 -0.2635 C 0 0 0 0 0 0 -3.2625 2.6274 -1.2304 C 0 0 0 0 0 0 -2.0555 2.0554 -1.0661 N 0 0 0 0 0 0 -1.2017 3.3621 2.2634 O 0 0 0 0 0 0 2.7426 4.0316 -1.7044 H 0 0 0 0 0 0 4.2560 4.2054 -0.8270 H 0 0 0 0 0 0 3.4399 2.6561 -0.8589 H 0 0 0 0 0 0 1.8512 5.9915 1.4073 H 0 0 0 0 0 0 3.3738 6.1257 0.5418 H 0 0 0 0 0 0 1.8636 6.0520 -0.3517 H 0 0 0 0 0 0 3.4226 2.5765 1.7183 H 0 0 0 0 0 0 4.2661 4.1139 1.7594 H 0 0 0 0 0 0 2.7532 3.9191 2.6343 H 0 0 0 0 0 0 0.4211 4.0890 -0.0232 H 0 0 0 0 0 0 -1.9720 -0.1505 1.0652 H 0 0 0 0 0 0 1.8403 -2.5236 -1.0545 H 0 0 0 0 0 0 2.1430 0.9557 -0.7238 H 0 0 0 0 0 0 -3.5839 4.3292 1.6941 H 0 0 0 0 0 0 -4.8288 3.8883 -0.4340 H 0 0 0 0 0 0 -3.7713 2.4180 -2.1599 H 0 0 0 0 0 0 -0.2766 3.1403 2.1941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 15 16 3 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03979408 > 7.93758 > 7.55015e-05 > 1 > 5_R_6_2_34 > 5_R_6_2_34 > ZINC03979408-822 $$$$ ZINC03982894 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.4154 -0.2481 2.8343 C 0 0 0 0 0 0 1.2593 1.1495 2.8834 C 0 0 0 0 0 0 1.8431 1.9608 1.8911 C 0 0 0 0 0 0 2.5887 1.3852 0.8361 C 0 0 0 0 0 0 2.7381 -0.0180 0.7985 C 0 0 0 0 0 0 2.1564 -0.8317 1.7902 C 0 0 0 0 0 0 3.2211 2.1823 -0.2347 C 0 0 0 0 0 0 2.8196 3.3152 -0.8579 C 0 0 0 0 0 0 3.6865 3.9089 -1.8225 C 0 0 0 0 0 0 4.4267 4.3721 -2.5825 N 0 0 0 0 0 0 1.5288 3.9663 -0.6485 C 0 0 0 0 0 0 0.4794 3.3618 -0.4325 O 0 0 0 0 0 0 1.6080 5.3114 -0.6930 N 0 0 0 0 0 0 0.6140 6.2387 -0.5999 C 0 0 0 0 0 0 0.7806 7.5733 -0.2695 C 0 0 0 0 0 0 -0.4418 8.3339 -0.3500 C 0 0 0 0 0 0 -1.5189 7.5565 -0.6896 C 0 0 0 0 0 0 -1.0722 5.9006 -0.9432 S 0 0 0 0 0 0 -2.9265 8.0250 -0.8635 C 0 0 0 0 0 0 -3.1343 9.4410 -0.3010 C 0 0 0 0 0 0 -1.9509 10.3621 -0.6502 C 0 0 0 0 0 0 -0.6123 9.8166 -0.1112 C 0 0 0 0 0 0 2.1239 8.1357 0.0909 C 0 0 0 0 0 0 3.1758 7.7166 -0.3817 O 0 0 0 0 0 0 2.1327 9.0541 1.0485 N 0 0 0 0 0 0 0.9647 -0.8707 3.5936 H 0 0 0 0 0 0 0.6878 1.6020 3.6806 H 0 0 0 0 0 0 1.7115 3.0302 1.9551 H 0 0 0 0 0 0 3.2983 -0.4820 -0.0003 H 0 0 0 0 0 0 2.2754 -1.9046 1.7467 H 0 0 0 0 0 0 4.1873 1.8040 -0.5369 H 0 0 0 0 0 0 2.5332 5.7186 -0.7712 H 0 0 0 0 0 0 -3.1660 8.0196 -1.9275 H 0 0 0 0 0 0 -3.6186 7.3273 -0.3904 H 0 0 0 0 0 0 -4.0752 9.8566 -0.6636 H 0 0 0 0 0 0 -3.2212 9.3835 0.7848 H 0 0 0 0 0 0 -1.8881 10.4446 -1.7364 H 0 0 0 0 0 0 -2.1240 11.3717 -0.2765 H 0 0 0 0 0 0 0.2057 10.3780 -0.5646 H 0 0 0 0 0 0 -0.5693 10.0166 0.9594 H 0 0 0 0 0 0 1.2680 9.3237 1.4857 H 0 0 0 0 0 0 3.0222 9.4217 1.3450 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 3 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03982894 > 10.7918 > 8.54602e-05 > 1 > ZINC03982894-823 $$$$ ZINC03984304 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.0572 -4.2160 -2.5568 C 0 0 0 0 0 0 -0.4120 -3.8294 -1.1866 C 0 0 0 0 0 0 0.2182 -3.0740 -0.2286 C 0 0 0 0 0 0 -0.6314 -3.0365 0.9274 C 0 0 0 0 0 0 -0.5347 -2.5010 2.2341 C 0 0 0 0 0 0 -1.6002 -2.5558 3.1506 C 0 0 0 0 0 0 -2.7960 -3.2130 2.7731 C 0 0 0 0 0 0 -2.9043 -3.8047 1.5001 C 0 0 0 0 0 0 -1.8346 -3.7168 0.5885 C 0 0 0 0 0 0 -1.6699 -4.1999 -0.7065 N 0 0 0 0 0 0 -2.6476 -4.9771 -1.4490 C 0 0 0 0 0 0 -1.3951 -1.9412 4.3654 O 0 0 0 0 0 0 -2.4019 -2.0815 5.3597 C 0 0 0 0 0 0 1.5465 -2.4032 -0.2823 C 0 0 0 0 0 0 2.5429 -2.9370 -0.7654 O 0 0 0 0 0 0 1.5205 -1.1455 0.1850 N 0 0 0 0 0 0 2.5898 -0.3096 0.2505 N 0 0 0 0 0 0 2.4293 0.8984 0.6747 C 0 0 0 0 0 0 1.1741 1.4605 1.2068 C 0 0 0 0 0 0 0.6384 2.6328 0.6293 C 0 0 0 0 0 0 -0.5702 3.1746 1.1115 C 0 0 0 0 0 0 -1.2412 2.5386 2.1707 C 0 0 0 0 0 0 -0.7153 1.3784 2.7598 C 0 0 0 0 0 0 0.5040 0.8507 2.2934 C 0 0 0 0 0 0 -1.4211 0.7931 3.7749 O 0 0 0 0 0 0 -2.4142 3.0128 2.6613 O 0 0 0 0 0 0 -0.0759 -5.2842 -2.7284 H 0 0 0 0 0 0 -0.4977 -3.6763 -3.3240 H 0 0 0 0 0 0 1.1153 -3.9965 -2.6988 H 0 0 0 0 0 0 0.3927 -2.0521 2.5452 H 0 0 0 0 0 0 -3.6399 -3.2844 3.4433 H 0 0 0 0 0 0 -3.8107 -4.3200 1.2241 H 0 0 0 0 0 0 -2.7222 -4.6069 -2.4716 H 0 0 0 0 0 0 -2.3439 -6.0240 -1.4679 H 0 0 0 0 0 0 -3.6321 -4.9028 -0.9886 H 0 0 0 0 0 0 -3.3346 -1.6072 5.0511 H 0 0 0 0 0 0 -2.5896 -3.1304 5.5937 H 0 0 0 0 0 0 -2.0733 -1.5932 6.2772 H 0 0 0 0 0 0 0.6380 -0.7591 0.4830 H 0 0 0 0 0 0 3.2870 1.5703 0.6242 H 0 0 0 0 0 0 1.1450 3.1168 -0.1939 H 0 0 0 0 0 0 -0.9859 4.0678 0.6683 H 0 0 0 0 0 0 0.9400 -0.0112 2.7726 H 0 0 0 0 0 0 -1.2081 -0.1230 3.9362 H 0 0 0 0 0 0 -2.6454 2.4255 3.3727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03984304 > -3.16853 > 9.72337e-05 > 1 > ZINC03984304-824 $$$$ ZINC03985211 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.2298 5.4286 -2.9488 C 0 0 0 0 0 0 1.6167 4.9156 -1.6839 O 0 0 0 0 0 0 2.8584 5.4420 -1.2341 C 0 0 0 0 0 0 3.1650 4.8769 0.1670 C 0 0 0 0 0 0 3.0090 3.3985 0.1836 N 0 0 0 0 0 0 1.7634 2.9345 0.5253 C 0 0 0 0 0 0 0.9168 3.6169 1.1153 O 0 0 0 0 0 0 1.4564 1.5465 0.1604 C 0 0 0 0 0 0 2.4913 0.7638 -0.1986 C 0 0 0 0 0 0 3.7794 1.2716 -0.2907 N 0 0 0 0 0 0 4.5557 0.6761 -0.5505 H 0 0 0 0 0 0 4.0649 2.5970 -0.2199 C 0 0 0 0 0 0 5.6158 3.0528 -0.6135 S 0 0 0 0 0 0 2.3933 -0.5214 -0.5766 O 0 0 0 0 0 0 -0.0088 1.0866 0.1273 C 0 0 2 0 0 0 -0.0368 -0.0031 0.0854 H 0 0 0 0 0 0 -0.6965 1.6128 -1.0986 C 0 0 0 0 0 0 -1.9307 2.1990 -1.1248 C 0 0 0 0 0 0 -2.1887 2.5839 -2.4845 C 0 0 0 0 0 0 -3.2496 3.2336 -3.1553 C 0 0 0 0 0 0 -3.1921 3.4730 -4.5438 C 0 0 0 0 0 0 -2.0709 3.0660 -5.2923 C 0 0 0 0 0 0 -0.9995 2.4167 -4.6516 C 0 0 0 0 0 0 -1.0644 2.1839 -3.2682 C 0 0 0 0 0 0 -0.1842 1.5864 -2.3858 N 0 0 0 0 0 0 0.7053 1.1899 -2.6550 H 0 0 0 0 0 0 -2.7522 2.3791 0.1110 C 0 0 0 0 0 0 -2.2516 1.4233 1.2152 C 0 0 0 0 0 0 1.9622 5.1792 -3.7178 H 0 0 0 0 0 0 0.2732 4.9968 -3.2439 H 0 0 0 0 0 0 1.1116 6.5126 -2.9171 H 0 0 0 0 0 0 2.8197 6.5319 -1.1924 H 0 0 0 0 0 0 3.6482 5.1756 -1.9383 H 0 0 0 0 0 0 2.5104 5.3707 0.8868 H 0 0 0 0 0 0 4.1554 5.1986 0.4910 H 0 0 0 0 0 0 3.2448 -0.8519 -0.8317 H 0 0 0 0 0 0 -4.1178 3.5548 -2.5996 H 0 0 0 0 0 0 -4.0139 3.9722 -5.0405 H 0 0 0 0 0 0 -2.0363 3.2528 -6.3576 H 0 0 0 0 0 0 -0.1414 2.1057 -5.2286 H 0 0 0 0 0 0 -3.8074 2.1937 -0.0977 H 0 0 0 0 0 0 -2.6861 3.4152 0.4479 H 0 0 0 0 0 0 -2.5390 0.3969 0.9790 H 0 0 0 0 0 0 -2.7243 1.6717 2.1667 H 0 0 0 0 0 0 -0.7712 1.4904 1.3485 N 0 3 0 0 0 0 -0.5291 2.4669 1.5077 H 0 0 0 0 0 0 -0.4685 0.9472 2.1427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 45 1 0 0 0 17 25 1 0 0 0 17 18 2 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 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03985211 > 15_R_45_17_8_16 > 25.6655 > 7.25593e-05 > 1 > 15_R_45_17_8_16 > 15_R_45_17_8_16 > ZINC03985211-825 $$$$ ZINC03987647 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.4100 -6.6337 -1.6707 C 0 0 0 0 0 0 0.7355 -6.0662 -1.0525 O 0 0 0 0 0 0 0.7683 -4.7011 -0.8740 C 0 0 0 0 0 0 1.9086 -4.1658 -0.2471 C 0 0 0 0 0 0 2.0274 -2.7806 -0.0232 C 0 0 0 0 0 0 1.0059 -1.8882 -0.4198 C 0 0 0 0 0 0 -0.1372 -2.4316 -1.0512 C 0 0 0 0 0 0 -0.2603 -3.8166 -1.2772 C 0 0 0 0 0 0 1.1309 -0.4323 -0.1889 C 0 0 0 0 0 0 2.3722 0.2468 -0.1876 C 0 0 0 0 0 0 2.4681 1.5761 0.0332 N 0 0 0 0 0 0 1.3174 2.2440 0.2574 C 0 0 0 0 0 0 0.0470 1.5833 0.2607 C 0 0 0 0 0 0 -0.0233 0.2419 0.0335 N 0 0 0 0 0 0 -1.2749 2.2873 0.5077 C 0 0 0 0 0 0 -1.3774 3.5024 0.6806 O 0 0 0 0 0 0 -2.3372 1.4743 0.5218 N 0 0 0 0 0 0 -3.7218 1.8840 0.7035 C 0 0 0 0 0 0 -4.6155 0.6606 0.9872 C 0 0 0 0 0 0 -4.4716 -0.4508 -0.0837 C 0 0 0 0 0 0 -5.4344 -1.6289 0.1503 C 0 0 0 0 0 0 -6.8911 -1.1548 0.2513 C 0 0 0 0 0 0 -7.0406 -0.1013 1.3579 C 0 0 0 0 0 0 -6.0922 1.0894 1.1302 C 0 0 0 0 0 0 -4.1872 0.1547 2.2349 O 0 0 0 0 0 0 1.4986 3.5507 0.4701 N 0 0 0 0 0 0 -0.5420 -6.2583 -2.6864 H 0 0 0 0 0 0 -0.2867 -7.7149 -1.7329 H 0 0 0 0 0 0 -1.3137 -6.4380 -1.0918 H 0 0 0 0 0 0 2.7006 -4.8296 0.0681 H 0 0 0 0 0 0 2.9138 -2.4110 0.4708 H 0 0 0 0 0 0 -0.9338 -1.7776 -1.3738 H 0 0 0 0 0 0 -1.1547 -4.1743 -1.7635 H 0 0 0 0 0 0 3.2998 -0.2742 -0.3725 H 0 0 0 0 0 0 -2.1275 0.5031 0.3354 H 0 0 0 0 0 0 -3.7968 2.6138 1.5131 H 0 0 0 0 0 0 -4.0524 2.3926 -0.2037 H 0 0 0 0 0 0 -4.6704 -0.0252 -1.0684 H 0 0 0 0 0 0 -3.4525 -0.8361 -0.1212 H 0 0 0 0 0 0 -5.1574 -2.1475 1.0695 H 0 0 0 0 0 0 -5.3350 -2.3572 -0.6549 H 0 0 0 0 0 0 -7.5449 -2.0035 0.4566 H 0 0 0 0 0 0 -7.2146 -0.7390 -0.7039 H 0 0 0 0 0 0 -6.8268 -0.5556 2.3267 H 0 0 0 0 0 0 -8.0722 0.2485 1.4044 H 0 0 0 0 0 0 -6.1995 1.8025 1.9489 H 0 0 0 0 0 0 -6.4042 1.6171 0.2280 H 0 0 0 0 0 0 -3.2454 0.2251 2.2788 H 0 0 0 0 0 0 0.7030 4.1607 0.6270 H 0 0 0 0 0 0 2.4169 3.9649 0.4332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC03987647 > 35.4702 > 8.39855e-05 > 1 > ZINC03987647-826 $$$$ ZINC03987650 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -2.5309 3.6698 -0.0675 C 0 0 0 0 0 0 -1.1999 2.9468 -0.0702 C 0 0 0 0 0 0 -1.0783 1.6812 0.5349 C 0 0 0 0 0 0 0.1602 1.0104 0.5290 C 0 0 0 0 0 0 1.3007 1.5857 -0.0788 C 0 0 0 0 0 0 1.1597 2.8571 -0.6844 C 0 0 0 0 0 0 -0.0757 3.5330 -0.6823 C 0 0 0 0 0 0 2.5992 0.8769 -0.0895 C 0 0 0 0 0 0 2.7096 -0.5336 -0.1151 C 0 0 0 0 0 0 3.9037 -1.1656 -0.1163 N 0 0 0 0 0 0 5.0064 -0.3884 -0.0915 C 0 0 0 0 0 0 4.9256 1.0410 -0.0694 C 0 0 0 0 0 0 3.7093 1.6534 -0.0688 N 0 0 0 0 0 0 6.1352 1.9574 -0.0511 C 0 0 0 0 0 0 7.2922 1.5568 -0.1946 O 0 0 0 0 0 0 5.8496 3.2510 0.1403 N 0 0 0 0 0 0 6.8185 4.3360 0.1899 C 0 0 0 0 0 0 6.1365 5.7201 0.3226 C 0 0 0 0 0 0 5.2090 5.9652 -0.8885 C 0 0 0 0 0 0 5.3057 5.7724 1.6241 C 0 0 0 0 0 0 7.2450 6.8009 0.3631 C 0 0 0 0 0 0 6.6987 8.1012 0.4825 O 0 0 0 0 0 0 6.1449 -1.0885 -0.0867 N 0 0 0 0 0 0 -3.1057 3.4029 -0.9546 H 0 0 0 0 0 0 -3.1162 3.4061 0.8139 H 0 0 0 0 0 0 -2.3870 4.7506 -0.0634 H 0 0 0 0 0 0 -1.9330 1.2195 1.0083 H 0 0 0 0 0 0 0.2282 0.0459 1.0100 H 0 0 0 0 0 0 2.0095 3.3217 -1.1629 H 0 0 0 0 0 0 -0.1540 4.5021 -1.1540 H 0 0 0 0 0 0 1.8353 -1.1666 -0.1426 H 0 0 0 0 0 0 4.8658 3.4619 0.2381 H 0 0 0 0 0 0 7.4944 4.1610 1.0292 H 0 0 0 0 0 0 7.4319 4.3007 -0.7127 H 0 0 0 0 0 0 4.4055 5.2312 -0.9482 H 0 0 0 0 0 0 4.7366 6.9467 -0.8344 H 0 0 0 0 0 0 5.7635 5.9240 -1.8263 H 0 0 0 0 0 0 5.9295 5.5913 2.4997 H 0 0 0 0 0 0 4.8371 6.7482 1.7568 H 0 0 0 0 0 0 4.5040 5.0341 1.6323 H 0 0 0 0 0 0 7.9190 6.6263 1.2036 H 0 0 0 0 0 0 7.8534 6.7592 -0.5420 H 0 0 0 0 0 0 7.4031 8.7316 0.5065 H 0 0 0 0 0 0 7.0332 -0.6053 -0.1709 H 0 0 0 0 0 0 6.1355 -2.0884 -0.2122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC03987650 > 41.5588 > 9.14906e-05 > 1 > ZINC03987650-827 $$$$ ZINC03991383 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.5253 6.5112 -0.5219 C 0 0 0 0 0 0 -5.3752 5.3298 -0.1633 C 0 0 0 0 0 0 -5.0110 4.0007 -0.1753 C 0 0 0 0 0 0 -6.3463 2.9665 0.2896 S 0 0 0 0 0 0 -7.3270 4.4020 0.5090 C 0 0 0 0 0 0 -6.6983 5.5403 0.2433 N 0 0 0 0 0 0 -8.6370 4.3388 0.9249 N 0 0 0 0 0 0 -3.7387 3.3511 -0.5523 C 0 0 0 0 0 0 -2.9564 3.9173 -1.3145 O 0 0 0 0 0 0 -3.4810 2.1656 0.0223 N 0 0 0 0 0 0 -2.3536 1.4441 -0.1840 N 0 0 0 0 0 0 -2.2573 0.3158 0.4248 C 0 0 0 0 0 0 -1.0709 -0.5592 0.2940 C 0 0 0 0 0 0 -1.2249 -1.9548 0.0337 C 0 0 0 0 0 0 -2.4968 -2.5668 -0.1318 C 0 0 0 0 0 0 -2.6121 -3.9463 -0.3893 C 0 0 0 0 0 0 -1.4598 -4.7438 -0.4905 C 0 0 0 0 0 0 -0.1913 -4.1579 -0.3379 C 0 0 0 0 0 0 -0.0712 -2.7763 -0.0807 C 0 0 0 0 0 0 1.2119 -2.2204 0.0595 C 0 0 0 0 0 0 1.3637 -0.8503 0.3198 C 0 0 0 0 0 0 0.2338 -0.0072 0.4424 C 0 0 0 0 0 0 0.3625 1.3322 0.7531 O 0 0 0 0 0 0 1.5895 1.9802 0.4517 C 0 0 0 0 0 0 -4.2613 6.4952 -1.5795 H 0 0 0 0 0 0 -5.0366 7.4533 -0.3230 H 0 0 0 0 0 0 -3.5955 6.5138 0.0470 H 0 0 0 0 0 0 -9.1371 3.4675 0.8457 H 0 0 0 0 0 0 -9.1890 5.1782 0.8343 H 0 0 0 0 0 0 -4.1526 1.7748 0.6628 H 0 0 0 0 0 0 -3.0749 -0.0384 1.0540 H 0 0 0 0 0 0 -3.4115 -1.9973 -0.0749 H 0 0 0 0 0 0 -3.5884 -4.3926 -0.5134 H 0 0 0 0 0 0 -1.5477 -5.8022 -0.6896 H 0 0 0 0 0 0 0.6907 -4.7764 -0.4224 H 0 0 0 0 0 0 2.0899 -2.8442 -0.0256 H 0 0 0 0 0 0 2.3653 -0.4684 0.4411 H 0 0 0 0 0 0 1.4531 3.0584 0.5344 H 0 0 0 0 0 0 2.3731 1.6935 1.1536 H 0 0 0 0 0 0 1.9183 1.7674 -0.5666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03991383 > 10.2085 > 9.10005e-05 > 1 > ZINC03991383-828 $$$$ ZINC03991386 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -8.2224 -8.9554 2.9560 C 0 0 0 0 0 0 -8.8379 -8.1450 1.8103 C 0 0 0 0 0 0 -9.2333 -6.7653 2.2513 C 0 0 0 0 0 0 -8.4993 -5.6002 2.1728 C 0 0 0 0 0 0 -9.3905 -4.2385 2.8236 S 0 0 0 0 0 0 -10.6995 -5.3337 3.2143 C 0 0 0 0 0 0 -10.4773 -6.5957 2.8715 N 0 0 0 0 0 0 -11.8530 -4.9073 3.8313 N 0 0 0 0 0 0 -7.1565 -5.3240 1.6207 C 0 0 0 0 0 0 -6.6820 -6.0318 0.7343 O 0 0 0 0 0 0 -6.4863 -4.3106 2.1882 N 0 0 0 0 0 0 -5.2336 -3.9134 1.8479 N 0 0 0 0 0 0 -4.6821 -2.9411 2.4914 C 0 0 0 0 0 0 -5.2458 -2.2586 3.6721 C 0 0 0 0 0 0 -5.2822 -0.8509 3.7037 C 0 0 0 0 0 0 -5.8272 -0.1734 4.8121 C 0 0 0 0 0 0 -6.3400 -0.8899 5.9214 C 0 0 0 0 0 0 -6.2791 -2.3026 5.8894 C 0 0 0 0 0 0 -5.7345 -2.9804 4.7826 C 0 0 0 0 0 0 -6.9488 -0.1864 7.1481 C 0 0 0 0 0 0 -6.1401 -0.5550 8.4074 C 0 0 0 0 0 0 -6.9465 1.3526 7.0222 C 0 0 0 0 0 0 -8.4113 -0.6392 7.3279 C 0 0 0 0 0 0 -7.9503 -9.9566 2.6226 H 0 0 0 0 0 0 -7.3214 -8.4723 3.3349 H 0 0 0 0 0 0 -8.9244 -9.0559 3.7843 H 0 0 0 0 0 0 -8.1390 -8.1037 0.9753 H 0 0 0 0 0 0 -9.7114 -8.6747 1.4287 H 0 0 0 0 0 0 -12.0844 -3.9267 3.8084 H 0 0 0 0 0 0 -12.6332 -5.5465 3.8331 H 0 0 0 0 0 0 -6.9295 -3.7790 2.9223 H 0 0 0 0 0 0 -3.7201 -2.5781 2.1280 H 0 0 0 0 0 0 -4.9030 -0.2795 2.8682 H 0 0 0 0 0 0 -5.8397 0.9050 4.7819 H 0 0 0 0 0 0 -6.6482 -2.8828 6.7223 H 0 0 0 0 0 0 -5.6857 -4.0605 4.7954 H 0 0 0 0 0 0 -5.0943 -0.2638 8.3017 H 0 0 0 0 0 0 -6.5313 -0.0540 9.2935 H 0 0 0 0 0 0 -6.1605 -1.6253 8.6121 H 0 0 0 0 0 0 -7.5270 1.6881 6.1620 H 0 0 0 0 0 0 -7.3856 1.8223 7.9030 H 0 0 0 0 0 0 -5.9347 1.7482 6.9247 H 0 0 0 0 0 0 -8.4927 -1.7116 7.5044 H 0 0 0 0 0 0 -8.8815 -0.1409 8.1764 H 0 0 0 0 0 0 -9.0055 -0.4088 6.4429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC03991386 > -15.7168 > 7.84879e-05 > 1 > ZINC03991386-829 $$$$ ZINC03991387 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 0.2721 2.0374 -1.0168 C 0 0 0 0 0 0 0.4227 1.2885 0.3114 C 0 0 0 0 0 0 -0.6808 1.6259 1.2713 C 0 0 0 0 0 0 -1.8432 0.9237 1.5089 C 0 0 0 0 0 0 -2.8536 1.7370 2.6856 S 0 0 0 0 0 0 -1.6308 2.9850 2.8117 C 0 0 0 0 0 0 -0.5748 2.7973 2.0309 N 0 0 0 0 0 0 -1.7668 4.0624 3.6564 N 0 0 0 0 0 0 -2.3686 -0.3184 0.9076 C 0 0 0 0 0 0 -2.0447 -0.6444 -0.2334 O 0 0 0 0 0 0 -3.1520 -1.0742 1.6933 N 0 0 0 0 0 0 -3.7108 -2.2479 1.3123 N 0 0 0 0 0 0 -4.4394 -2.8615 2.1751 C 0 0 0 0 0 0 -5.0983 -4.1428 1.8763 C 0 0 0 0 0 0 -4.9666 -4.7716 0.6188 C 0 0 0 0 0 0 -5.6085 -5.9984 0.3592 C 0 0 0 0 0 0 -6.3992 -6.6286 1.3510 C 0 0 0 0 0 0 -6.5250 -5.9910 2.6073 C 0 0 0 0 0 0 -5.8838 -4.7645 2.8681 C 0 0 0 0 0 0 -7.1158 -7.9690 1.1052 C 0 0 0 0 0 0 -8.6352 -7.7811 1.2837 C 0 0 0 0 0 0 -6.8757 -8.5283 -0.3140 C 0 0 0 0 0 0 -6.6074 -9.0175 2.1141 C 0 0 0 0 0 0 0.2831 3.1165 -0.8616 H 0 0 0 0 0 0 1.0826 1.7868 -1.7007 H 0 0 0 0 0 0 -0.6686 1.7770 -1.5036 H 0 0 0 0 0 0 0.4535 0.2153 0.1213 H 0 0 0 0 0 0 1.3880 1.5358 0.7543 H 0 0 0 0 0 0 -2.6834 4.3023 3.9998 H 0 0 0 0 0 0 -1.1293 4.8323 3.5212 H 0 0 0 0 0 0 -3.3540 -0.7626 2.6297 H 0 0 0 0 0 0 -4.5880 -2.4365 3.1691 H 0 0 0 0 0 0 -4.3698 -4.3161 -0.1594 H 0 0 0 0 0 0 -5.4732 -6.4335 -0.6185 H 0 0 0 0 0 0 -7.1194 -6.4415 3.3880 H 0 0 0 0 0 0 -6.0017 -4.3059 3.8391 H 0 0 0 0 0 0 -9.0207 -7.0288 0.5944 H 0 0 0 0 0 0 -9.1769 -8.7080 1.0929 H 0 0 0 0 0 0 -8.8955 -7.4617 2.2926 H 0 0 0 0 0 0 -5.8173 -8.7147 -0.5003 H 0 0 0 0 0 0 -7.3944 -9.4765 -0.4592 H 0 0 0 0 0 0 -7.2407 -7.8466 -1.0832 H 0 0 0 0 0 0 -6.8132 -8.7313 3.1453 H 0 0 0 0 0 0 -7.0781 -9.9878 1.9524 H 0 0 0 0 0 0 -5.5294 -9.1576 2.0241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC03991387 > -19.4868 > 0.000110049 > 1 > ZINC03991387-830 $$$$ ZINC03991390 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -9.3221 2.5798 0.6787 C 0 0 0 0 0 0 -8.7203 1.2716 0.2627 C 0 0 0 0 0 0 -7.4114 1.0257 -0.0921 C 0 0 0 0 0 0 -7.1730 -0.6515 -0.5380 S 0 0 0 0 0 0 -8.8648 -0.9421 -0.1862 C 0 0 0 0 0 0 -9.5324 0.1321 0.2163 N 0 0 0 0 0 0 -9.4382 -2.1859 -0.3176 N 0 0 0 0 0 0 -6.2510 1.9345 -0.1945 C 0 0 0 0 0 0 -6.4206 3.1409 -0.3647 O 0 0 0 0 0 0 -5.0398 1.3786 -0.0321 N 0 0 0 0 0 0 -3.8720 2.0631 -0.0837 N 0 0 0 0 0 0 -2.7884 1.3945 0.0918 C 0 0 0 0 0 0 -1.4609 2.0283 0.0573 C 0 0 0 0 0 0 -0.3114 1.2374 0.2582 C 0 0 0 0 0 0 0.9706 1.8196 0.2298 C 0 0 0 0 0 0 1.1389 3.2052 0.0005 C 0 0 0 0 0 0 -0.0203 3.9937 -0.2004 C 0 0 0 0 0 0 -1.3032 3.4126 -0.1724 C 0 0 0 0 0 0 2.5573 3.8036 -0.0228 C 0 0 0 0 0 0 3.3813 3.1324 -1.1393 C 0 0 0 0 0 0 2.5641 5.3254 -0.2848 C 0 0 0 0 0 0 3.2419 3.5593 1.3364 C 0 0 0 0 0 0 -9.3095 3.2944 -0.1446 H 0 0 0 0 0 0 -10.3573 2.4652 1.0009 H 0 0 0 0 0 0 -8.7665 3.0234 1.5050 H 0 0 0 0 0 0 -8.9755 -2.8837 -0.8785 H 0 0 0 0 0 0 -10.4455 -2.2317 -0.2938 H 0 0 0 0 0 0 -4.9734 0.3875 0.1352 H 0 0 0 0 0 0 -2.8306 0.3194 0.2744 H 0 0 0 0 0 0 -0.4027 0.1758 0.4362 H 0 0 0 0 0 0 1.8310 1.1867 0.3874 H 0 0 0 0 0 0 0.0410 5.0556 -0.3799 H 0 0 0 0 0 0 -2.1684 4.0419 -0.3292 H 0 0 0 0 0 0 2.9096 3.2725 -2.1127 H 0 0 0 0 0 0 4.3866 3.5507 -1.1995 H 0 0 0 0 0 0 3.4914 2.0596 -0.9824 H 0 0 0 0 0 0 2.0206 5.8701 0.4883 H 0 0 0 0 0 0 3.5803 5.7210 -0.2958 H 0 0 0 0 0 0 2.1184 5.5705 -1.2496 H 0 0 0 0 0 0 3.3482 2.4979 1.5597 H 0 0 0 0 0 0 4.2423 3.9925 1.3628 H 0 0 0 0 0 0 2.6695 4.0073 2.1497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC03991390 > -14.6869 > 5.09141e-05 > 1 > ZINC03991390-831 $$$$ ZINC03991415 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 5.0201 -0.7197 -0.1214 C 0 0 0 0 0 0 4.7004 0.0401 -1.4153 C 0 0 0 0 0 0 3.3847 -0.3172 -1.9502 N 0 0 0 0 0 0 3.4540 -1.3897 -2.9451 C 0 0 0 0 0 0 3.5528 -0.8419 -4.3747 C 0 0 0 0 0 0 2.2228 0.2840 -1.5654 C 0 0 0 0 0 0 1.0015 0.0125 -2.2303 C 0 0 0 0 0 0 -0.2000 0.6268 -1.8292 C 0 0 0 0 0 0 -0.2175 1.5244 -0.7406 C 0 0 0 0 0 0 0.9923 1.8193 -0.0842 C 0 0 0 0 0 0 2.1932 1.2042 -0.4882 C 0 0 0 0 0 0 -1.4630 2.1753 -0.2899 C 0 0 0 0 0 0 -2.5844 1.5820 -0.0581 N 0 0 0 0 0 0 -2.6495 0.2273 -0.1205 N 0 0 0 0 0 0 -3.7602 -0.5012 0.0655 C 0 0 0 0 0 0 -4.8628 -0.0031 0.2864 O 0 0 0 0 0 0 -3.6137 -1.9658 -0.0767 C 0 0 0 0 0 0 -4.5484 -2.9445 -0.3387 C 0 0 0 0 0 0 -4.0056 -4.2343 -0.3849 N 0 0 0 0 0 0 -2.7004 -4.2376 -0.1449 C 0 0 0 0 0 0 -2.0175 -2.6527 0.1557 S 0 0 0 0 0 0 -1.9342 -5.3803 -0.1331 N 0 0 0 0 0 0 -6.0178 -2.7641 -0.5736 C 0 0 0 0 0 0 5.0274 -1.7967 -0.2897 H 0 0 0 0 0 0 6.0023 -0.4384 0.2585 H 0 0 0 0 0 0 4.2906 -0.5122 0.6610 H 0 0 0 0 0 0 5.4716 -0.1759 -2.1566 H 0 0 0 0 0 0 4.7655 1.1167 -1.2546 H 0 0 0 0 0 0 4.3193 -2.0239 -2.7447 H 0 0 0 0 0 0 2.5954 -2.0548 -2.8478 H 0 0 0 0 0 0 3.6018 -1.6563 -5.0976 H 0 0 0 0 0 0 2.6939 -0.2226 -4.6317 H 0 0 0 0 0 0 4.4485 -0.2337 -4.5017 H 0 0 0 0 0 0 0.9592 -0.6622 -3.0706 H 0 0 0 0 0 0 -1.1089 0.4114 -2.3734 H 0 0 0 0 0 0 1.0062 2.5108 0.7461 H 0 0 0 0 0 0 3.0878 1.4530 0.0601 H 0 0 0 0 0 0 -1.4218 3.2532 -0.1283 H 0 0 0 0 0 0 -1.7796 -0.2460 -0.3115 H 0 0 0 0 0 0 -1.0311 -5.3615 0.3141 H 0 0 0 0 0 0 -2.4235 -6.2620 -0.1099 H 0 0 0 0 0 0 -6.2029 -2.0538 -1.3795 H 0 0 0 0 0 0 -6.5033 -3.7024 -0.8428 H 0 0 0 0 0 0 -6.5118 -2.3811 0.3196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC03991415 > -15.7821 > 6.29502e-05 > 1 > ZINC03991415-832 $$$$ ZINC03991416 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 2.5113 6.0462 1.0054 C 0 0 0 0 0 0 2.6229 5.2007 -0.2698 C 0 0 0 0 0 0 2.3827 3.7799 -0.0087 N 0 0 0 0 0 0 3.6181 3.0366 0.2467 C 0 0 0 0 0 0 4.1768 2.3948 -1.0298 C 0 0 0 0 0 0 1.1421 3.2127 -0.0023 C 0 0 0 0 0 0 0.9773 1.8088 0.0947 C 0 0 0 0 0 0 -0.3026 1.2209 0.1008 C 0 0 0 0 0 0 -1.4593 2.0203 0.0109 C 0 0 0 0 0 0 -1.3100 3.4203 -0.0857 C 0 0 0 0 0 0 -0.0289 4.0050 -0.0926 C 0 0 0 0 0 0 -2.7842 1.3799 0.0198 C 0 0 0 0 0 0 -3.8725 2.0589 -0.0592 N 0 0 0 0 0 0 -5.0385 1.3695 -0.0429 N 0 0 0 0 0 0 -6.2534 1.9360 -0.1162 C 0 0 0 0 0 0 -6.4271 3.1531 -0.1602 O 0 0 0 0 0 0 -7.4109 1.0192 -0.0706 C 0 0 0 0 0 0 -8.7086 1.2255 0.3452 C 0 0 0 0 0 0 -9.5227 0.0948 0.2084 N 0 0 0 0 0 0 -8.8684 -0.9320 -0.3199 C 0 0 0 0 0 0 -7.1876 -0.6039 -0.6907 S 0 0 0 0 0 0 -9.4466 -2.1574 -0.5588 N 0 0 0 0 0 0 -9.2968 2.4842 0.9077 C 0 0 0 0 0 0 3.2425 5.7327 1.7506 H 0 0 0 0 0 0 2.6919 7.0989 0.7876 H 0 0 0 0 0 0 1.5232 5.9668 1.4582 H 0 0 0 0 0 0 3.6161 5.3339 -0.7019 H 0 0 0 0 0 0 1.9371 5.5673 -1.0343 H 0 0 0 0 0 0 4.3699 3.7051 0.6697 H 0 0 0 0 0 0 3.4546 2.2818 1.0163 H 0 0 0 0 0 0 4.4102 3.1507 -1.7798 H 0 0 0 0 0 0 5.0944 1.8465 -0.8167 H 0 0 0 0 0 0 3.4688 1.6960 -1.4747 H 0 0 0 0 0 0 1.8280 1.1496 0.1587 H 0 0 0 0 0 0 -0.3849 0.1465 0.1742 H 0 0 0 0 0 0 -2.1788 4.0599 -0.1541 H 0 0 0 0 0 0 0.0242 5.0797 -0.1611 H 0 0 0 0 0 0 -2.8203 0.2919 0.0970 H 0 0 0 0 0 0 -4.9682 0.3668 0.0239 H 0 0 0 0 0 0 -9.0017 -2.7943 -1.2007 H 0 0 0 0 0 0 -10.4528 -2.2077 -0.5093 H 0 0 0 0 0 0 -9.3083 3.2776 0.1601 H 0 0 0 0 0 0 -10.3221 2.3355 1.2473 H 0 0 0 0 0 0 -8.7167 2.8441 1.7575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC03991416 > -19.7674 > 6.04647e-05 > 1 > ZINC03991416-833 $$$$ ZINC03991423 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -9.4472 2.4032 0.6752 C 0 0 0 0 0 0 -8.7926 1.1247 0.2468 C 0 0 0 0 0 0 -7.4720 0.9330 -0.0978 C 0 0 0 0 0 0 -7.1666 -0.7274 -0.5651 S 0 0 0 0 0 0 -8.8497 -1.0861 -0.2350 C 0 0 0 0 0 0 -9.5609 -0.0435 0.1758 N 0 0 0 0 0 0 -9.3747 -2.3484 -0.3898 N 0 0 0 0 0 0 -6.3454 1.8857 -0.1752 C 0 0 0 0 0 0 -6.5580 3.0877 -0.3285 O 0 0 0 0 0 0 -5.1157 1.3731 -0.0099 N 0 0 0 0 0 0 -3.9745 2.1024 -0.0399 N 0 0 0 0 0 0 -2.8673 1.4737 0.1351 C 0 0 0 0 0 0 -1.5662 2.1611 0.1223 C 0 0 0 0 0 0 -0.3870 1.4128 0.3208 C 0 0 0 0 0 0 0.8701 2.0479 0.3127 C 0 0 0 0 0 0 0.9773 3.4370 0.1069 C 0 0 0 0 0 0 -0.2061 4.1896 -0.0920 C 0 0 0 0 0 0 -1.4642 3.5556 -0.0841 C 0 0 0 0 0 0 2.2469 3.9704 0.1154 O 0 0 0 0 0 0 2.3942 5.3663 -0.1069 C 0 0 0 0 0 0 3.8898 5.7222 -0.0705 C 0 0 0 0 0 0 4.6635 5.0278 -1.2027 C 0 0 0 0 0 0 4.0994 7.2431 -0.1200 C 0 0 0 0 0 0 -9.4530 3.1299 -0.1375 H 0 0 0 0 0 0 -10.4806 2.2453 0.9845 H 0 0 0 0 0 0 -8.9172 2.8548 1.5138 H 0 0 0 0 0 0 -8.8805 -3.0213 -0.9542 H 0 0 0 0 0 0 -10.3798 -2.4330 -0.3757 H 0 0 0 0 0 0 -5.0136 0.3826 0.1427 H 0 0 0 0 0 0 -2.8687 0.3950 0.3004 H 0 0 0 0 0 0 -0.4352 0.3457 0.4813 H 0 0 0 0 0 0 1.7667 1.4652 0.4658 H 0 0 0 0 0 0 -0.1792 5.2563 -0.2528 H 0 0 0 0 0 0 -2.3534 4.1512 -0.2382 H 0 0 0 0 0 0 1.9663 5.6492 -1.0703 H 0 0 0 0 0 0 1.8662 5.9173 0.6733 H 0 0 0 0 0 0 4.2918 5.3651 0.8789 H 0 0 0 0 0 0 4.2995 5.3385 -2.1824 H 0 0 0 0 0 0 5.7280 5.2576 -1.1530 H 0 0 0 0 0 0 4.5609 3.9437 -1.1414 H 0 0 0 0 0 0 3.5921 7.7378 0.7089 H 0 0 0 0 0 0 5.1577 7.4972 -0.0531 H 0 0 0 0 0 0 3.7132 7.6678 -1.0472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 27 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 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03991423 > -9.80518 > 7.40276e-05 > 1 > ZINC03991423-834 $$$$ ZINC03991425 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.4644 10.6879 -0.5999 C 0 0 0 0 0 0 5.3291 9.5224 -0.2250 C 0 0 0 0 0 0 4.9209 8.2490 0.1083 C 0 0 0 0 0 0 6.2836 7.2234 0.5076 S 0 0 0 0 0 0 7.3464 8.5745 0.1677 C 0 0 0 0 0 0 6.7195 9.6854 -0.1990 N 0 0 0 0 0 0 8.7147 8.4760 0.2737 N 0 0 0 0 0 0 3.5676 7.6675 0.2217 C 0 0 0 0 0 0 2.5985 8.3946 0.4348 O 0 0 0 0 0 0 3.4695 6.3433 0.0228 N 0 0 0 0 0 0 2.3096 5.6448 0.0677 N 0 0 0 0 0 0 2.3739 4.3770 -0.1349 C 0 0 0 0 0 0 1.2032 3.4704 -0.1230 C 0 0 0 0 0 0 1.4822 2.0844 -0.0954 C 0 0 0 0 0 0 0.4455 1.1346 -0.0736 C 0 0 0 0 0 0 -0.8914 1.5629 -0.0839 C 0 0 0 0 0 0 -1.1878 2.9373 -0.1181 C 0 0 0 0 0 0 -0.1533 3.9085 -0.1371 C 0 0 0 0 0 0 -0.4231 5.2600 -0.1975 O 0 0 0 0 0 0 -1.7350 5.7223 0.0875 C 0 0 0 0 0 0 -1.6963 7.2552 0.2007 C 0 0 0 0 0 0 -3.1113 7.8423 0.3101 C 0 0 0 0 0 0 -0.8222 7.7107 1.3799 C 0 0 0 0 0 0 3.8494 11.0042 0.2428 H 0 0 0 0 0 0 5.0568 11.5462 -0.9176 H 0 0 0 0 0 0 3.7908 10.4309 -1.4175 H 0 0 0 0 0 0 9.1124 7.7229 0.8123 H 0 0 0 0 0 0 9.2385 9.3379 0.2615 H 0 0 0 0 0 0 4.3033 5.8153 -0.1767 H 0 0 0 0 0 0 3.3463 3.9177 -0.3186 H 0 0 0 0 0 0 2.5043 1.7343 -0.0845 H 0 0 0 0 0 0 0.6761 0.0791 -0.0495 H 0 0 0 0 0 0 -1.6926 0.8380 -0.0708 H 0 0 0 0 0 0 -2.2277 3.2237 -0.1400 H 0 0 0 0 0 0 -2.4065 5.4279 -0.7203 H 0 0 0 0 0 0 -2.1082 5.2888 1.0171 H 0 0 0 0 0 0 -1.2460 7.6429 -0.7146 H 0 0 0 0 0 0 -3.6193 7.4897 1.2083 H 0 0 0 0 0 0 -3.0815 8.9315 0.3503 H 0 0 0 0 0 0 -3.7209 7.5635 -0.5498 H 0 0 0 0 0 0 0.1962 7.3320 1.2815 H 0 0 0 0 0 0 -0.7549 8.7977 1.4267 H 0 0 0 0 0 0 -1.2151 7.3553 2.3324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 27 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 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03991425 > 0.6865 > 7.86736e-05 > 1 > ZINC03991425-835 $$$$ ZINC03991459 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -6.2774 -2.2262 -1.1713 C 0 0 0 0 0 0 -4.8095 -2.5294 -1.1899 C 0 0 0 0 0 0 -3.7663 -1.6362 -1.0720 C 0 0 0 0 0 0 -2.2156 -2.4469 -1.1777 S 0 0 0 0 0 0 -3.0684 -3.9676 -1.3480 C 0 0 0 0 0 0 -4.3910 -3.8577 -1.3344 N 0 0 0 0 0 0 -2.4084 -5.1676 -1.4795 N 0 0 0 0 0 0 -3.7647 -0.1661 -0.9143 C 0 0 0 0 0 0 -4.7573 0.4949 -1.2148 O 0 0 0 0 0 0 -2.6595 0.3720 -0.3774 N 0 0 0 0 0 0 -2.4758 1.6943 -0.1308 N 0 0 0 0 0 0 -1.3860 2.0900 0.4342 C 0 0 0 0 0 0 -0.3222 1.2177 0.9688 C 0 0 0 0 0 0 1.0210 1.4894 0.6411 C 0 0 0 0 0 0 2.0531 0.6678 1.1343 C 0 0 0 0 0 0 1.7700 -0.4301 1.9705 C 0 0 0 0 0 0 0.4205 -0.6918 2.3138 C 0 0 0 0 0 0 -0.6128 0.1292 1.8216 C 0 0 0 0 0 0 2.8510 -1.1754 2.3925 O 0 0 0 0 0 0 2.6632 -2.2714 3.2825 C 0 0 0 0 0 0 3.9128 -3.1492 3.1607 C 0 0 0 0 0 0 2.4810 -1.7614 4.7213 C 0 0 0 0 0 0 -6.5612 -1.6179 -2.0303 H 0 0 0 0 0 0 -6.8791 -3.1350 -1.1969 H 0 0 0 0 0 0 -6.5533 -1.6730 -0.2736 H 0 0 0 0 0 0 -1.4419 -5.1647 -1.7654 H 0 0 0 0 0 0 -2.9560 -5.9599 -1.7792 H 0 0 0 0 0 0 -1.8862 -0.2304 -0.1404 H 0 0 0 0 0 0 -1.2251 3.1655 0.5175 H 0 0 0 0 0 0 1.2684 2.3230 -0.0008 H 0 0 0 0 0 0 3.0787 0.8798 0.8689 H 0 0 0 0 0 0 0.1478 -1.5107 2.9609 H 0 0 0 0 0 0 -1.6334 -0.0758 2.1135 H 0 0 0 0 0 0 1.8118 -2.8816 2.9797 H 0 0 0 0 0 0 4.8124 -2.5960 3.4322 H 0 0 0 0 0 0 3.8471 -4.0233 3.8089 H 0 0 0 0 0 0 4.0390 -3.5039 2.1375 H 0 0 0 0 0 0 1.5994 -1.1297 4.8221 H 0 0 0 0 0 0 2.3707 -2.5910 5.4198 H 0 0 0 0 0 0 3.3418 -1.1718 5.0379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03991459 > -10.1579 > 6.27043e-05 > 1 > ZINC03991459-836 $$$$ ZINC03991512 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.0998 1.9222 0.0694 C 0 0 0 0 0 0 0.7233 0.7943 0.7004 C 0 0 0 0 0 0 0.3012 0.5180 2.1146 C 0 0 0 0 0 0 -0.6123 -0.4109 2.5674 C 0 0 0 0 0 0 -0.7690 -0.3549 4.3122 S 0 0 0 0 0 0 0.3807 0.9654 4.3329 C 0 0 0 0 0 0 0.8378 1.3109 3.1365 N 0 0 0 0 0 0 0.7614 1.5879 5.4993 N 0 0 0 0 0 0 -1.4176 -1.4222 1.8513 C 0 0 0 0 0 0 -1.0415 -1.8809 0.7745 O 0 0 0 0 0 0 -2.5901 -1.7438 2.4170 N 0 0 0 0 0 0 -3.4900 -2.6237 1.9081 N 0 0 0 0 0 0 -4.6063 -2.8152 2.5251 C 0 0 0 0 0 0 -5.0761 -2.0700 3.7093 C 0 0 0 0 0 0 -5.5691 -2.7809 4.8215 C 0 0 0 0 0 0 -6.0083 -2.0908 5.9678 C 0 0 0 0 0 0 -5.9737 -0.6835 6.0256 C 0 0 0 0 0 0 -5.5015 0.0310 4.8969 C 0 0 0 0 0 0 -5.0618 -0.6577 3.7499 C 0 0 0 0 0 0 -6.4202 -0.1051 7.1953 O 0 0 0 0 0 0 -6.3427 1.3061 7.3728 C 0 0 0 0 0 0 -7.2990 1.6523 8.5185 C 0 0 0 0 0 0 -4.9010 1.7227 7.7084 C 0 0 0 0 0 0 -1.1584 1.6628 0.0401 H 0 0 0 0 0 0 0.0048 2.8470 0.6377 H 0 0 0 0 0 0 0.2254 2.1171 -0.9523 H 0 0 0 0 0 0 0.6453 -0.1027 0.0865 H 0 0 0 0 0 0 1.7787 1.0680 0.6773 H 0 0 0 0 0 0 0.6198 1.1077 6.3741 H 0 0 0 0 0 0 1.5725 2.1855 5.4511 H 0 0 0 0 0 0 -2.8426 -1.3175 3.2954 H 0 0 0 0 0 0 -5.2599 -3.6041 2.1507 H 0 0 0 0 0 0 -5.6007 -3.8612 4.8085 H 0 0 0 0 0 0 -6.3749 -2.6461 6.8191 H 0 0 0 0 0 0 -5.4659 1.1090 4.8813 H 0 0 0 0 0 0 -4.7199 -0.0925 2.8940 H 0 0 0 0 0 0 -6.6994 1.8326 6.4873 H 0 0 0 0 0 0 -7.0136 1.1430 9.4393 H 0 0 0 0 0 0 -7.3083 2.7244 8.7160 H 0 0 0 0 0 0 -8.3185 1.3511 8.2764 H 0 0 0 0 0 0 -4.5474 1.2154 8.6063 H 0 0 0 0 0 0 -4.2077 1.4819 6.9035 H 0 0 0 0 0 0 -4.8353 2.7964 7.8852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03991512 > -14.9317 > 8.93295e-05 > 1 > ZINC03991512-837 $$$$ ZINC03991965 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.8148 1.6414 -2.8058 C 0 0 0 0 0 0 -0.4958 2.4142 -1.5308 C 0 0 0 0 0 0 0.0898 1.7711 -0.4065 C 0 0 0 0 0 0 0.4171 2.5289 0.7383 C 0 0 0 0 0 0 0.1393 3.9065 0.7877 C 0 0 0 0 0 0 -0.4685 4.5377 -0.3118 C 0 0 0 0 0 0 -0.7844 3.7997 -1.4675 C 0 0 0 0 0 0 -1.5464 4.6135 -2.7872 Cl 0 0 0 0 0 0 0.3623 0.3967 -0.3962 N 0 0 0 0 0 0 -0.5670 -0.4315 -0.0402 C 0 0 0 0 0 0 -1.8314 0.0203 0.3347 N 0 0 0 0 0 0 -1.9544 1.0232 0.2870 H 0 0 0 0 0 0 -2.8474 -0.8357 0.7275 C 0 0 0 0 0 0 -2.6519 -2.1187 0.7618 N 0 0 0 0 0 0 -1.3317 -2.5675 0.3467 C 0 0 0 0 0 0 -0.3541 -1.8206 -0.0115 N 0 0 0 0 0 0 -1.0935 -4.0606 0.3876 C 0 0 0 0 0 0 -0.8279 -4.3204 2.8421 C 0 0 0 0 0 0 -1.1952 -5.1105 4.1137 C 0 0 0 0 0 0 -0.5018 -6.4824 4.1883 C 0 0 0 0 0 0 -1.0679 -7.5366 3.2274 C 0 0 0 0 0 0 -1.1162 -7.0947 1.7555 C 0 0 0 0 0 0 -2.1751 -6.0057 1.4981 C 0 0 0 0 0 0 -4.0535 -0.2680 1.0791 N 0 0 0 0 0 0 -1.8844 1.4442 -2.8722 H 0 0 0 0 0 0 -0.5189 2.2142 -3.6851 H 0 0 0 0 0 0 -0.2848 0.6914 -2.8653 H 0 0 0 0 0 0 0.8913 2.0536 1.5859 H 0 0 0 0 0 0 0.3969 4.4814 1.6657 H 0 0 0 0 0 0 -0.6847 5.5961 -0.2762 H 0 0 0 0 0 0 -1.5752 -4.4831 -0.4949 H 0 0 0 0 0 0 -0.0299 -4.2937 0.3034 H 0 0 0 0 0 0 0.2271 -4.4834 2.6125 H 0 0 0 0 0 0 -0.9163 -3.2551 3.0638 H 0 0 0 0 0 0 -2.2741 -5.1958 4.2508 H 0 0 0 0 0 0 -0.8448 -4.5332 4.9716 H 0 0 0 0 0 0 -0.5912 -6.8671 5.2062 H 0 0 0 0 0 0 0.5707 -6.3679 4.0199 H 0 0 0 0 0 0 -2.0638 -7.8377 3.5576 H 0 0 0 0 0 0 -0.4559 -8.4373 3.3064 H 0 0 0 0 0 0 -1.3870 -7.9732 1.1665 H 0 0 0 0 0 0 -0.1292 -6.7991 1.3963 H 0 0 0 0 0 0 -3.0205 -6.1476 2.1734 H 0 0 0 0 0 0 -2.6021 -6.1441 0.5034 H 0 0 0 0 0 0 -4.8665 -0.8115 1.3380 H 0 0 0 0 0 0 -4.2760 0.7190 1.0531 H 0 0 0 0 0 0 -1.6705 -4.6112 1.6422 N 0 3 0 0 0 0 -2.5002 -4.0357 1.7494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 47 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03991965 > 11.1413 > 0.00010334 > 1 > ZINC03991965-838 $$$$ ZINC03994627 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -6.3911 2.0386 0.2174 C 0 0 0 0 0 0 -5.4839 2.7224 -0.6106 C 0 0 0 0 0 0 -4.1055 2.4193 -0.5753 C 0 0 0 0 0 0 -3.6222 1.4131 0.3092 C 0 0 0 0 0 0 -4.5486 0.7225 1.1150 C 0 0 0 0 0 0 -5.9219 1.0352 1.0868 C 0 0 0 0 0 0 -6.8705 0.3039 2.0120 C 0 0 0 0 0 0 -6.9479 2.1392 3.7250 C 0 0 0 0 0 0 -7.8287 2.1254 4.9785 C 0 0 0 0 0 0 -7.5049 0.7887 5.6378 C 0 0 0 0 0 0 -7.2459 -0.1426 4.4475 C 0 0 2 0 0 0 -8.2069 -0.5271 4.0987 H 0 0 0 0 0 0 -6.2892 -1.3024 4.7815 C 0 0 0 0 0 0 -4.9660 -0.7920 4.7466 O 0 0 0 0 0 0 -2.2883 0.9826 0.4266 N 0 0 0 0 0 0 -1.2509 1.7601 0.4229 C 0 0 0 0 0 0 -1.3316 3.2130 0.2065 C 0 0 0 0 0 0 -2.1527 3.9051 -0.6443 C 0 0 0 0 0 0 -1.9314 5.3162 -0.6150 C 0 0 0 0 0 0 -0.9446 5.6833 0.2613 C 0 0 0 0 0 0 -0.2672 4.2994 1.0731 S 0 0 0 0 0 0 -3.1681 3.1998 -1.4781 C 0 0 0 0 0 0 0.0291 1.2775 0.5546 N 0 0 0 0 0 0 -7.4408 2.2926 0.1699 H 0 0 0 0 0 0 -5.8518 3.4892 -1.2780 H 0 0 0 0 0 0 -4.1806 -0.0561 1.7692 H 0 0 0 0 0 0 -7.9081 0.4825 1.7246 H 0 0 0 0 0 0 -6.6908 -0.7672 1.9051 H 0 0 0 0 0 0 -6.0081 2.6598 3.9183 H 0 0 0 0 0 0 -7.4439 2.6604 2.9043 H 0 0 0 0 0 0 -7.6430 2.9778 5.6345 H 0 0 0 0 0 0 -8.8823 2.1526 4.6944 H 0 0 0 0 0 0 -6.6047 0.8921 6.2475 H 0 0 0 0 0 0 -8.3043 0.4328 6.2897 H 0 0 0 0 0 0 -6.5148 -1.7326 5.7597 H 0 0 0 0 0 0 -6.3773 -2.1076 4.0495 H 0 0 0 0 0 0 -4.3677 -1.4427 5.1031 H 0 0 0 0 0 0 -2.4968 6.0035 -1.2284 H 0 0 0 0 0 0 -0.5731 6.6751 0.4800 H 0 0 0 0 0 0 -2.6849 2.5057 -2.1670 H 0 0 0 0 0 0 -3.7239 3.9071 -2.0939 H 0 0 0 0 0 0 0.2383 0.2943 0.6230 H 0 0 0 0 0 0 0.8472 1.8643 0.4929 H 0 0 0 0 0 0 -6.6388 0.7221 3.4127 N 0 3 1 0 0 0 -5.6470 0.5799 3.5992 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 44 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03994627 > 11_R_44_13_10_12 > 44_R_11_7_8_45 > 28.9097 > 0.000106382 > 1 > 11_R_44_13_10_12 > 44_R_11_7_8_45 > 11_R_44_13_10_12 > 44_R_11_7_8_45 > ZINC03994627-839 $$$$ ZINC03997186 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.4449 -1.0308 0.8060 C 0 0 0 0 0 0 0.0278 -0.1444 -0.3639 C 0 0 0 0 0 0 1.3128 0.5545 0.0101 C 0 0 0 0 0 0 2.5242 -0.0266 0.4309 C 0 0 0 0 0 0 3.6129 0.8267 0.7137 C 0 0 0 0 0 0 3.4792 2.2282 0.5723 C 0 0 0 0 0 0 2.2568 2.7936 0.1457 C 0 0 0 0 0 0 1.1797 1.9286 -0.1335 C 0 0 0 0 0 0 -0.0643 2.2261 -0.5401 N 0 0 0 0 0 0 -0.8753 1.0867 -0.6091 C 0 0 0 0 0 0 -2.2191 1.1418 -0.7840 C 0 0 0 0 0 0 -3.1569 0.0064 -0.8320 C 0 0 0 0 0 0 -2.9200 -1.0617 -1.3930 O 0 0 0 0 0 0 -4.5288 0.2467 -0.2044 C 0 0 0 0 0 0 -5.4549 -1.2887 0.0925 S 0 0 0 0 0 0 -6.9609 -0.6001 0.8160 C 0 0 0 0 0 0 -7.8600 -1.6195 1.1309 N 0 0 0 0 0 0 -7.6074 -2.5745 0.9382 H 0 0 0 0 0 0 -9.0706 -1.4106 1.6857 C 0 0 0 0 0 0 -9.8177 -2.3519 1.9400 O 0 0 0 0 0 0 -9.3890 -0.0056 1.9429 C 0 0 0 0 0 0 -8.4880 0.9507 1.6218 C 0 0 0 0 0 0 -7.2548 0.6433 1.0490 N 0 0 0 0 0 0 -8.6616 2.3042 1.8107 N 0 0 0 0 0 0 -0.4953 3.5855 -0.8493 C 0 0 0 0 0 0 0.2796 -0.9512 -1.6519 C 0 0 0 0 0 0 -1.3498 -1.5872 0.5711 H 0 0 0 0 0 0 0.3109 -1.7707 1.0684 H 0 0 0 0 0 0 -0.6405 -0.4332 1.6967 H 0 0 0 0 0 0 2.6185 -1.0976 0.5304 H 0 0 0 0 0 0 4.5537 0.4058 1.0385 H 0 0 0 0 0 0 4.3184 2.8714 0.7927 H 0 0 0 0 0 0 2.1624 3.8636 0.0465 H 0 0 0 0 0 0 -2.6888 2.1066 -0.8826 H 0 0 0 0 0 0 -4.4037 0.7720 0.7425 H 0 0 0 0 0 0 -5.1124 0.8912 -0.8614 H 0 0 0 0 0 0 -10.3413 0.2442 2.3864 H 0 0 0 0 0 0 -9.5008 2.6951 2.2148 H 0 0 0 0 0 0 -7.9462 2.9659 1.5475 H 0 0 0 0 0 0 -0.9524 4.0471 0.0263 H 0 0 0 0 0 0 0.3394 4.2087 -1.1694 H 0 0 0 0 0 0 -1.2192 3.5917 -1.6641 H 0 0 0 0 0 0 0.5972 -0.2992 -2.4663 H 0 0 0 0 0 0 1.0632 -1.6941 -1.5038 H 0 0 0 0 0 0 -0.6012 -1.4895 -1.9918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03997186 > -8.52538 > 8.03619e-05 > 1 > ZINC03997186-840 $$$$ ZINC03997186 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.4268 -1.3844 0.0265 C 0 0 0 0 0 0 -0.0253 -0.0968 -0.7210 C 0 0 0 0 0 0 1.2715 0.4287 -0.1535 C 0 0 0 0 0 0 2.5104 -0.2348 -0.0680 C 0 0 0 0 0 0 3.6033 0.4578 0.4969 C 0 0 0 0 0 0 3.4458 1.7848 0.9614 C 0 0 0 0 0 0 2.1956 2.4357 0.8653 C 0 0 0 0 0 0 1.1147 1.7320 0.2968 C 0 0 0 0 0 0 -0.1527 2.1306 0.1057 N 0 0 0 0 0 0 -0.9513 1.1026 -0.4130 C 0 0 0 0 0 0 -2.3001 1.1991 -0.5259 C 0 0 0 0 0 0 -3.2461 0.1807 -1.0254 C 0 0 0 0 0 0 -2.9789 -0.6858 -1.8540 O 0 0 0 0 0 0 -4.6835 0.2819 -0.5391 C 0 0 0 0 0 0 -4.7817 0.0559 1.2598 S 0 0 0 0 0 0 -6.5390 0.1302 1.5108 C 0 0 0 0 0 0 -6.9490 -0.1630 2.7349 N 0 0 0 0 0 0 -9.6577 -0.3588 4.2806 H 0 0 0 0 0 0 -8.2659 -0.1085 2.9550 C 0 0 0 0 0 0 -8.7208 -0.4060 4.2029 O 0 0 0 0 0 0 -9.1680 0.2446 1.9412 C 0 0 0 0 0 0 -8.6034 0.5353 0.6961 C 0 0 0 0 0 0 -7.2912 0.4839 0.4722 N 0 0 0 0 0 0 -9.3592 0.8861 -0.3442 N 0 0 0 0 0 0 -0.6281 3.4674 0.4470 C 0 0 0 0 0 0 0.1705 -0.3184 -2.2335 C 0 0 0 0 0 0 -1.3434 -1.8268 -0.3558 H 0 0 0 0 0 0 0.3449 -2.1485 -0.0619 H 0 0 0 0 0 0 -0.5739 -1.1887 1.0891 H 0 0 0 0 0 0 2.6205 -1.2470 -0.4274 H 0 0 0 0 0 0 4.5644 -0.0297 0.5748 H 0 0 0 0 0 0 4.2877 2.3044 1.3945 H 0 0 0 0 0 0 2.0850 3.4452 1.2288 H 0 0 0 0 0 0 -2.7772 2.1083 -0.2000 H 0 0 0 0 0 0 -5.0961 1.2528 -0.8117 H 0 0 0 0 0 0 -5.2875 -0.4814 -1.0300 H 0 0 0 0 0 0 -10.2326 0.2940 2.1064 H 0 0 0 0 0 0 -10.3658 0.8810 -0.3127 H 0 0 0 0 0 0 -8.9249 1.0297 -1.2431 H 0 0 0 0 0 0 -1.0983 3.4611 1.4308 H 0 0 0 0 0 0 0.1805 4.1972 0.4582 H 0 0 0 0 0 0 -1.3563 3.8202 -0.2833 H 0 0 0 0 0 0 0.4457 0.6119 -2.7315 H 0 0 0 0 0 0 0.9650 -1.0392 -2.4252 H 0 0 0 0 0 0 -0.7205 -0.6982 -2.7256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03997186 > -129.718 > 0.000115085 > 1 > ZINC03997186-841 $$$$ ZINC03997186 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.5378 -0.4556 0.7204 C 0 0 0 0 0 0 -0.5900 0.0608 -0.3788 C 0 0 0 0 0 0 0.6924 0.5491 0.2485 C 0 0 0 0 0 0 1.6083 -0.1851 1.0255 C 0 0 0 0 0 0 2.7520 0.4801 1.5179 C 0 0 0 0 0 0 2.9614 1.8498 1.2319 C 0 0 0 0 0 0 2.0324 2.5705 0.4485 C 0 0 0 0 0 0 0.8970 1.8923 -0.0389 C 0 0 0 0 0 0 -0.1115 2.3564 -0.7949 N 0 0 0 0 0 0 -1.0776 1.3726 -1.0324 C 0 0 0 0 0 0 -2.2270 1.5914 -1.7138 C 0 0 0 0 0 0 -3.2548 0.5760 -1.9701 C 0 0 0 0 0 0 -3.2106 -0.1780 -2.9402 O 0 0 0 0 0 0 -4.4604 0.5575 -1.0304 C 0 0 0 0 0 0 -5.1805 -1.1059 -0.8672 S 0 0 0 0 0 0 -6.3475 -0.9471 0.5242 C 0 0 0 0 0 0 -6.8559 -1.9608 1.1554 N 0 0 0 0 0 0 -6.3129 1.1343 0.2669 H 0 0 0 0 0 0 -7.7406 -1.7505 2.2202 C 0 0 0 0 0 0 -8.2401 -2.6866 2.8410 O 0 0 0 0 0 0 -8.0510 -0.3593 2.5721 C 0 0 0 0 0 0 -7.5059 0.6651 1.8828 C 0 0 0 0 0 0 -6.6446 0.3775 0.8371 N 0 0 0 0 0 0 -7.8265 1.9607 2.2411 N 0 0 0 0 0 0 -0.1511 3.7123 -1.3334 C 0 0 0 0 0 0 -0.2732 -1.0274 -1.4204 C 0 0 0 0 0 0 -2.4526 -0.8777 0.3115 H 0 0 0 0 0 0 -1.0687 -1.2499 1.3012 H 0 0 0 0 0 0 -1.8095 0.3394 1.4155 H 0 0 0 0 0 0 1.4399 -1.2304 1.2382 H 0 0 0 0 0 0 3.4705 -0.0609 2.1168 H 0 0 0 0 0 0 3.8391 2.3488 1.6154 H 0 0 0 0 0 0 2.2008 3.6154 0.2405 H 0 0 0 0 0 0 -2.4403 2.5688 -2.1139 H 0 0 0 0 0 0 -4.1418 0.9081 -0.0485 H 0 0 0 0 0 0 -5.2131 1.2454 -1.4130 H 0 0 0 0 0 0 -8.7287 -0.1812 3.3942 H 0 0 0 0 0 0 -8.4558 2.1454 3.0119 H 0 0 0 0 0 0 -7.4479 2.7857 1.8002 H 0 0 0 0 0 0 -0.7879 4.3465 -0.7162 H 0 0 0 0 0 0 0.8395 4.1632 -1.3777 H 0 0 0 0 0 0 -0.5396 3.7165 -2.3518 H 0 0 0 0 0 0 0.3736 -0.6403 -2.2085 H 0 0 0 0 0 0 0.2370 -1.8755 -0.9640 H 0 0 0 0 0 0 -1.1723 -1.4171 -1.8948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03997186 > 28.1514 > 0.000121262 > 1 > ZINC03997186-842 $$$$ ZINC03997187 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.9248 -7.6512 -0.2531 C 0 0 0 0 0 0 5.3051 -7.2350 -0.7931 C 0 0 0 0 0 0 6.4061 -7.8280 0.0427 C 0 0 0 0 0 0 6.6645 -9.1875 0.2977 C 0 0 0 0 0 0 7.7630 -9.5136 1.1221 C 0 0 0 0 0 0 8.5727 -8.4915 1.6715 C 0 0 0 0 0 0 8.2973 -7.1322 1.4014 C 0 0 0 0 0 0 7.1997 -6.8195 0.5733 C 0 0 0 0 0 0 6.7472 -5.6168 0.1740 N 0 0 0 0 0 0 5.5699 -5.7383 -0.5855 C 0 0 0 0 0 0 4.7385 -4.7960 -1.0956 C 0 0 0 0 0 0 4.8141 -3.3353 -0.9317 C 0 0 0 0 0 0 5.0174 -2.7789 0.1478 O 0 0 0 0 0 0 4.5267 -2.5025 -2.1791 C 0 0 0 0 0 0 5.0740 -0.7766 -2.0223 S 0 0 0 0 0 0 4.5776 -0.1522 -3.6440 C 0 0 0 0 0 0 4.8952 1.2012 -3.7631 N 0 0 0 0 0 0 5.3358 1.6726 -2.9907 H 0 0 0 0 0 0 4.6460 1.9389 -4.8634 C 0 0 0 0 0 0 4.9511 3.1279 -4.9066 O 0 0 0 0 0 0 4.0018 1.2071 -5.9548 C 0 0 0 0 0 0 3.7110 -0.1043 -5.7965 C 0 0 0 0 0 0 4.0060 -0.7910 -4.6197 N 0 0 0 0 0 0 3.1080 -0.9061 -6.7404 N 0 0 0 0 0 0 7.4839 -4.3879 0.4555 C 0 0 0 0 0 0 5.4771 -7.6308 -2.2696 C 0 0 0 0 0 0 3.1127 -7.2073 -0.8282 H 0 0 0 0 0 0 3.7950 -8.7328 -0.2889 H 0 0 0 0 0 0 3.8029 -7.3405 0.7855 H 0 0 0 0 0 0 6.0384 -9.9590 -0.1251 H 0 0 0 0 0 0 7.9845 -10.5492 1.3369 H 0 0 0 0 0 0 9.4079 -8.7518 2.3050 H 0 0 0 0 0 0 8.9172 -6.3625 1.8339 H 0 0 0 0 0 0 3.8972 -5.1378 -1.6780 H 0 0 0 0 0 0 3.4554 -2.5183 -2.3783 H 0 0 0 0 0 0 5.0254 -2.9552 -3.0362 H 0 0 0 0 0 0 3.7688 1.7288 -6.8710 H 0 0 0 0 0 0 2.8235 -0.5623 -7.6467 H 0 0 0 0 0 0 2.9138 -1.8792 -6.5545 H 0 0 0 0 0 0 7.0591 -3.8807 1.3225 H 0 0 0 0 0 0 8.5373 -4.5765 0.6569 H 0 0 0 0 0 0 7.4553 -3.7084 -0.3951 H 0 0 0 0 0 0 6.4501 -7.3151 -2.6484 H 0 0 0 0 0 0 5.4092 -8.7110 -2.3998 H 0 0 0 0 0 0 4.7132 -7.1751 -2.8991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03997187 > -5.899 > 0.000140603 > 1 > ZINC03997187-843 $$$$ ZINC03997187 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.2664 -7.8255 -0.9879 C 0 0 0 0 0 0 5.6338 -7.1225 -1.0690 C 0 0 0 0 0 0 6.5778 -7.6661 -0.0311 C 0 0 0 0 0 0 7.0090 -8.9945 0.1403 C 0 0 0 0 0 0 7.9098 -9.2718 1.1915 C 0 0 0 0 0 0 8.3585 -8.2334 2.0418 C 0 0 0 0 0 0 7.9153 -6.9053 1.8507 C 0 0 0 0 0 0 7.0175 -6.6417 0.7966 C 0 0 0 0 0 0 6.4683 -5.4740 0.4183 N 0 0 0 0 0 0 5.5495 -5.6552 -0.6299 C 0 0 0 0 0 0 4.6968 -4.7853 -1.2264 C 0 0 0 0 0 0 4.4383 -3.3754 -0.8810 C 0 0 0 0 0 0 4.3649 -2.9442 0.2691 O 0 0 0 0 0 0 4.1405 -2.4252 -2.0294 C 0 0 0 0 0 0 5.5827 -2.2531 -3.1182 S 0 0 0 0 0 0 4.9803 -1.0553 -4.2837 C 0 0 0 0 0 0 5.8847 -0.5793 -5.1250 N 0 0 0 0 0 0 5.9934 1.4565 -7.4932 H 0 0 0 0 0 0 5.4582 0.3181 -6.0185 C 0 0 0 0 0 0 6.3635 0.8287 -6.8975 O 0 0 0 0 0 0 4.1196 0.7329 -6.0643 C 0 0 0 0 0 0 3.2673 0.1494 -5.1226 C 0 0 0 0 0 0 3.6875 -0.7465 -4.2306 N 0 0 0 0 0 0 1.9729 0.4628 -5.0693 N 0 0 0 0 0 0 6.9370 -4.1991 0.9524 C 0 0 0 0 0 0 6.2497 -7.2444 -2.4732 C 0 0 0 0 0 0 3.5604 -7.4252 -1.7148 H 0 0 0 0 0 0 4.3589 -8.8945 -1.1795 H 0 0 0 0 0 0 3.8255 -7.7063 0.0028 H 0 0 0 0 0 0 6.6603 -9.7784 -0.5152 H 0 0 0 0 0 0 8.2572 -10.2830 1.3478 H 0 0 0 0 0 0 9.0450 -8.4570 2.8450 H 0 0 0 0 0 0 8.2568 -6.1216 2.5089 H 0 0 0 0 0 0 4.1067 -5.1560 -2.0494 H 0 0 0 0 0 0 3.8706 -1.4466 -1.6321 H 0 0 0 0 0 0 3.2894 -2.7948 -2.6005 H 0 0 0 0 0 0 3.7626 1.4553 -6.7811 H 0 0 0 0 0 0 1.5575 1.1706 -5.6529 H 0 0 0 0 0 0 1.3953 0.0589 -4.3478 H 0 0 0 0 0 0 6.2822 -3.8587 1.7549 H 0 0 0 0 0 0 7.9498 -4.2697 1.3470 H 0 0 0 0 0 0 6.9650 -3.4355 0.1757 H 0 0 0 0 0 0 7.2079 -6.7257 -2.5256 H 0 0 0 0 0 0 6.4246 -8.2865 -2.7406 H 0 0 0 0 0 0 5.6003 -6.8122 -3.2342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03997187 > -127.125 > 0.000115674 > 1 > ZINC03997187-844 $$$$ ZINC03997187 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.7108 -7.6650 0.9969 C 0 0 0 0 0 0 4.8229 -7.1071 -0.4312 C 0 0 0 0 0 0 6.2643 -7.0611 -0.8648 C 0 0 0 0 0 0 7.1319 -8.1371 -1.1276 C 0 0 0 0 0 0 8.4632 -7.8431 -1.4970 C 0 0 0 0 0 0 8.9019 -6.5004 -1.5910 C 0 0 0 0 0 0 8.0159 -5.4339 -1.3185 C 0 0 0 0 0 0 6.6896 -5.7431 -0.9601 C 0 0 0 0 0 0 5.6851 -4.9082 -0.6483 N 0 0 0 0 0 0 4.4841 -5.6115 -0.4622 C 0 0 0 0 0 0 3.2129 -5.1551 -0.3541 C 0 0 0 0 0 0 2.7464 -3.7751 -0.5597 C 0 0 0 0 0 0 1.8968 -3.2679 0.1699 O 0 0 0 0 0 0 3.2552 -2.9995 -1.7771 C 0 0 0 0 0 0 3.6124 -1.2610 -1.3720 S 0 0 0 0 0 0 4.7874 -0.7344 -2.6637 C 0 0 0 0 0 0 5.4935 0.3521 -2.5915 N 0 0 0 0 0 0 4.2305 -2.4057 -3.8042 H 0 0 0 0 0 0 6.3843 0.6780 -3.6218 C 0 0 0 0 0 0 7.0651 1.7010 -3.5887 O 0 0 0 0 0 0 6.4808 -0.2579 -4.7489 C 0 0 0 0 0 0 5.7243 -1.3750 -4.7847 C 0 0 0 0 0 0 4.8529 -1.6198 -3.7368 N 0 0 0 0 0 0 5.8430 -2.2331 -5.8611 N 0 0 0 0 0 0 5.9823 -3.5665 -0.1516 C 0 0 0 0 0 0 3.9707 -7.9192 -1.4240 C 0 0 0 0 0 0 3.6793 -7.6537 1.3490 H 0 0 0 0 0 0 5.0681 -8.6935 1.0504 H 0 0 0 0 0 0 5.3033 -7.0742 1.6968 H 0 0 0 0 0 0 6.7909 -9.1581 -1.0421 H 0 0 0 0 0 0 9.1527 -8.6492 -1.7035 H 0 0 0 0 0 0 9.9234 -6.2883 -1.8707 H 0 0 0 0 0 0 8.3517 -4.4103 -1.3914 H 0 0 0 0 0 0 2.4258 -5.8712 -0.1753 H 0 0 0 0 0 0 2.4982 -3.0359 -2.5595 H 0 0 0 0 0 0 4.1483 -3.4889 -2.1598 H 0 0 0 0 0 0 7.1721 -0.0263 -5.5459 H 0 0 0 0 0 0 6.4972 -2.0419 -6.6089 H 0 0 0 0 0 0 5.3729 -3.1237 -5.9319 H 0 0 0 0 0 0 5.1928 -3.1820 0.4933 H 0 0 0 0 0 0 6.8948 -3.5723 0.4461 H 0 0 0 0 0 0 6.1328 -2.8716 -0.9779 H 0 0 0 0 0 0 4.0313 -7.4991 -2.4285 H 0 0 0 0 0 0 4.3100 -8.9536 -1.4806 H 0 0 0 0 0 0 2.9204 -7.9411 -1.1344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03997187 > 27.5263 > 7.65894e-05 > 1 > ZINC03997187-845 $$$$ ZINC04000554 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.7770 -4.9040 -3.0062 C 0 0 0 0 0 0 -0.2179 -4.6294 -3.9684 C 0 0 0 0 0 0 -1.0215 -5.6771 -4.4579 C 0 0 0 0 0 0 -0.8202 -6.9834 -3.9862 C 0 0 0 0 0 0 0.1658 -7.2625 -3.0274 C 0 0 0 0 0 0 0.9716 -6.2181 -2.5162 C 0 0 0 0 0 0 2.0117 -6.4961 -1.5072 C 0 0 0 0 0 0 2.0767 -5.9722 -0.3251 N 0 0 0 0 0 0 1.0757 -5.1628 0.1577 N 0 0 0 0 0 0 -0.0738 -5.7953 0.7022 C 0 0 0 0 0 0 -1.0926 -5.1832 1.2372 N 0 0 0 0 0 0 -0.9523 -3.8139 1.2668 C 0 0 0 0 0 0 0.1063 -3.0669 0.8184 C 0 0 0 0 0 0 1.2520 -3.8125 0.2227 C 0 0 0 0 0 0 2.2508 -3.2363 -0.2190 O 0 0 0 0 0 0 -0.0623 -1.6564 0.9991 C 0 0 0 0 0 0 -1.2641 -1.3628 1.5947 C 0 0 0 0 0 0 -2.1957 -2.7965 1.9400 S 0 0 0 0 0 0 -1.7504 0.0069 1.9344 C 0 0 0 0 0 0 -0.6052 1.0349 1.9150 C 0 0 0 0 0 0 0.3113 0.8371 0.6912 C 0 0 0 0 0 0 0.9256 -0.5784 0.6340 C 0 0 0 0 0 0 0.2756 -8.5608 -2.6268 O 0 0 0 0 0 0 -1.6049 -7.9827 -4.4741 O 0 0 0 0 0 0 -1.9992 -5.4656 -5.3886 O 0 0 0 0 0 0 1.4004 -4.0972 -2.6466 H 0 0 0 0 0 0 -0.3488 -3.6169 -4.3213 H 0 0 0 0 0 0 2.7791 -7.2187 -1.7863 H 0 0 0 0 0 0 -0.0443 -6.8846 0.6324 H 0 0 0 0 0 0 -2.5132 0.2975 1.2114 H 0 0 0 0 0 0 -2.2356 0.0044 2.9111 H 0 0 0 0 0 0 -1.0069 2.0482 1.9420 H 0 0 0 0 0 0 -0.0056 0.9164 2.8187 H 0 0 0 0 0 0 1.1011 1.5886 0.6722 H 0 0 0 0 0 0 -0.2839 0.9969 -0.2087 H 0 0 0 0 0 0 1.7724 -0.6275 1.3194 H 0 0 0 0 0 0 1.3366 -0.7507 -0.3612 H 0 0 0 0 0 0 -0.3803 -9.0394 -3.1242 H 0 0 0 0 0 0 -2.1908 -7.5615 -5.0944 H 0 0 0 0 0 0 -2.0896 -4.5586 -5.6422 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 14 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 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 22 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 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC04000554 > 24.3592 > 7.47764e-05 > 1 > ZINC04000554-846 $$$$ ZINC04000724 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.1549 10.1922 0.1665 C 0 0 0 0 0 0 -4.8870 9.3690 0.0272 C 0 0 0 0 0 0 -4.8873 8.2377 -0.8155 C 0 0 0 0 0 0 -3.7257 7.4570 -0.9606 C 0 0 0 0 0 0 -2.5525 7.7946 -0.2556 C 0 0 0 0 0 0 -2.5463 8.9332 0.5781 C 0 0 0 0 0 0 -3.7080 9.7204 0.7274 C 0 0 0 0 0 0 -3.6736 10.9339 1.6389 C 0 0 0 0 0 0 -1.3173 6.9971 -0.4159 C 0 0 0 0 0 0 -0.1319 7.5663 -0.6503 C 0 0 0 0 0 0 1.1992 6.4392 -0.6850 S 0 0 0 0 0 0 0.0374 5.0756 -0.3181 C 0 0 0 0 0 0 0.3016 3.8136 -0.2052 N 0 0 0 0 0 0 1.6742 3.4015 -0.3909 C 0 0 0 0 0 0 -1.2463 5.6280 -0.1608 N 0 0 0 0 0 0 -2.3652 4.9082 0.0347 N 0 0 0 0 0 0 -2.5993 4.2417 1.1213 C 0 0 0 0 0 0 -1.8282 4.2668 2.3857 C 0 0 0 0 0 0 -1.2458 5.4608 2.8825 C 0 0 0 0 0 0 -0.5119 5.4697 4.0873 C 0 0 0 0 0 0 -0.3671 4.2786 4.8224 C 0 0 0 0 0 0 -0.9658 3.0998 4.3541 C 0 0 0 0 0 0 -1.6979 3.0847 3.1565 C 0 0 0 0 0 0 -2.2533 1.8881 2.8099 O 0 0 0 0 0 0 -0.8283 1.9637 5.0922 O 0 0 0 0 0 0 0.3334 4.2324 5.9953 O 0 0 0 0 0 0 -5.9826 11.2175 -0.1612 H 0 0 0 0 0 0 -6.9649 9.7807 -0.4362 H 0 0 0 0 0 0 -6.4871 10.2091 1.2045 H 0 0 0 0 0 0 -5.7790 7.9593 -1.3581 H 0 0 0 0 0 0 -3.7361 6.5946 -1.6118 H 0 0 0 0 0 0 -1.6456 9.1976 1.1123 H 0 0 0 0 0 0 -3.9023 11.8396 1.0770 H 0 0 0 0 0 0 -4.4045 10.8288 2.4409 H 0 0 0 0 0 0 -2.6923 11.0631 2.0958 H 0 0 0 0 0 0 0.0403 8.6189 -0.8154 H 0 0 0 0 0 0 2.0377 3.6436 -1.3915 H 0 0 0 0 0 0 2.3373 3.8577 0.3463 H 0 0 0 0 0 0 1.7552 2.3208 -0.2719 H 0 0 0 0 0 0 -3.4631 3.5768 1.1090 H 0 0 0 0 0 0 -1.3656 6.3857 2.3395 H 0 0 0 0 0 0 -0.0732 6.3934 4.4341 H 0 0 0 0 0 0 -1.9696 1.2736 3.4780 H 0 0 0 0 0 0 -0.2971 2.2173 5.8392 H 0 0 0 0 0 0 0.7192 5.0619 6.2345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04000724 > 18.5549 > 8.36284e-05 > 1 > ZINC04000724-847 $$$$ ZINC04000898 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.9852 7.4806 -0.2689 C 0 0 0 0 0 0 3.6477 6.0055 -0.2106 C 0 0 0 0 0 0 4.1047 5.2155 0.8634 C 0 0 0 0 0 0 3.7920 3.8433 0.9159 C 0 0 0 0 0 0 3.0115 3.2459 -0.0956 C 0 0 0 0 0 0 2.5722 4.0398 -1.1813 C 0 0 0 0 0 0 2.8831 5.4121 -1.2351 C 0 0 0 0 0 0 2.7555 1.8715 -0.0266 N 0 0 0 0 0 0 1.5347 1.4409 0.0188 C 0 0 0 0 0 0 1.3830 0.0703 0.0621 N 0 0 0 0 0 0 2.2031 -0.5181 0.0544 H 0 0 0 0 0 0 0.1345 -0.5176 0.1165 C 0 0 0 0 0 0 -0.9596 0.1816 0.1312 N 0 0 0 0 0 0 -0.7786 1.5726 0.0891 C 0 0 0 0 0 0 0.3518 2.2118 0.0351 N 0 0 0 0 0 0 -1.9100 2.3320 0.1069 N 0 0 0 0 0 0 0.1208 -2.0302 0.1577 C 0 0 0 0 0 0 1.7600 -2.8272 0.1478 S 0 0 0 0 0 0 1.3260 -4.5507 0.2271 C 0 0 0 0 0 0 2.3545 -5.3834 0.2776 N 0 0 0 0 0 0 2.0642 -6.6910 0.3371 C 0 0 0 0 0 0 0.7396 -7.1522 0.3423 C 0 0 0 0 0 0 -0.2603 -6.1707 0.2863 C 0 0 0 0 0 0 0.0370 -4.8644 0.2269 N 0 0 0 0 0 0 -1.7281 -6.5349 0.2809 C 0 0 0 0 0 0 3.2359 -7.6457 0.3893 C 0 0 0 0 0 0 4.9267 7.6296 -0.7978 H 0 0 0 0 0 0 3.2056 8.0378 -0.7890 H 0 0 0 0 0 0 4.0836 7.8969 0.7340 H 0 0 0 0 0 0 4.6989 5.6555 1.6507 H 0 0 0 0 0 0 4.1526 3.2470 1.7411 H 0 0 0 0 0 0 1.9864 3.5976 -1.9740 H 0 0 0 0 0 0 2.5323 6.0034 -2.0679 H 0 0 0 0 0 0 -2.8301 1.9301 0.1564 H 0 0 0 0 0 0 -1.8779 3.3374 0.0939 H 0 0 0 0 0 0 -0.4159 -2.3477 1.0526 H 0 0 0 0 0 0 -0.4507 -2.3954 -0.6964 H 0 0 0 0 0 0 0.5030 -8.2056 0.3852 H 0 0 0 0 0 0 -2.0630 -6.7231 -0.7388 H 0 0 0 0 0 0 -1.9066 -7.4300 0.8764 H 0 0 0 0 0 0 -2.3301 -5.7258 0.6961 H 0 0 0 0 0 0 3.5229 -7.9407 -0.6197 H 0 0 0 0 0 0 4.0962 -7.1761 0.8674 H 0 0 0 0 0 0 2.9810 -8.5417 0.9547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC04000898 > -195.532 > 9.42139e-05 > 1 > ZINC04000898-848 $$$$ ZINC04000929 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.2601 7.4757 1.6387 C 0 0 0 0 0 0 -1.5462 6.1313 0.9679 C 0 0 0 0 0 0 -0.3102 5.4648 0.7634 O 0 0 0 0 0 0 -0.3223 4.1947 0.2241 C 0 0 0 0 0 0 -1.4934 3.5514 -0.2432 C 0 0 0 0 0 0 -1.4236 2.2603 -0.7945 C 0 0 0 0 0 0 -0.1882 1.5940 -0.8794 C 0 0 0 0 0 0 0.9982 2.2089 -0.4139 C 0 0 0 0 0 0 0.9157 3.5187 0.1303 C 0 0 0 0 0 0 2.0437 4.1593 0.5617 O 0 0 0 0 0 0 2.3435 1.4688 -0.4652 C 0 0 1 0 0 0 2.6922 1.4171 0.5684 H 0 0 0 0 0 0 2.2615 0.0691 -0.9172 N 0 0 0 0 0 0 2.4395 -0.1432 -2.2777 C 0 0 0 0 0 0 3.0795 0.7357 -3.0988 C 0 0 0 0 0 0 3.1559 0.3114 -4.4651 C 0 0 0 0 0 0 2.5368 -0.9054 -4.6379 C 0 0 0 0 0 0 1.8928 -1.5495 -3.1400 S 0 0 0 0 0 0 2.4296 -1.6403 -5.9345 C 0 0 0 0 0 0 3.9610 0.0782 -6.8392 C 0 0 0 0 0 0 3.7666 1.0285 -5.6379 C 0 0 0 0 0 0 2.7825 -1.4684 -8.3745 C 0 0 0 0 0 0 3.5752 1.9627 -2.4370 C 0 0 0 0 0 0 3.3214 2.2779 -1.2325 N 0 0 0 0 0 0 4.3987 2.7574 -3.1899 O 0 0 0 0 0 0 -0.7610 7.3329 2.5974 H 0 0 0 0 0 0 -0.6133 8.0927 1.0147 H 0 0 0 0 0 0 -2.1820 8.0286 1.8186 H 0 0 0 0 0 0 -2.0514 6.2975 0.0153 H 0 0 0 0 0 0 -2.2009 5.5355 1.6059 H 0 0 0 0 0 0 -2.4584 4.0309 -0.1921 H 0 0 0 0 0 0 -2.3246 1.7786 -1.1461 H 0 0 0 0 0 0 -0.1708 0.6008 -1.2997 H 0 0 0 0 0 0 2.8198 3.7737 0.1774 H 0 0 0 0 0 0 1.7517 -0.5644 -0.3143 H 0 0 0 0 0 0 3.1199 -2.4861 -5.9228 H 0 0 0 0 0 0 1.4254 -2.0527 -6.0486 H 0 0 0 0 0 0 4.8058 -0.5875 -6.6492 H 0 0 0 0 0 0 4.2182 0.6635 -7.7238 H 0 0 0 0 0 0 3.1359 1.8728 -5.9208 H 0 0 0 0 0 0 4.7358 1.4532 -5.3728 H 0 0 0 0 0 0 1.8511 -2.0105 -8.5469 H 0 0 0 0 0 0 2.9165 -0.7756 -9.2070 H 0 0 0 0 0 0 3.6022 -2.1888 -8.3999 H 0 0 0 0 0 0 4.6311 3.4554 -2.5941 H 0 0 0 0 0 0 2.7420 -0.7440 -7.0823 N 0 3 1 0 0 0 1.9717 -0.0907 -7.1366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 46 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04000929 > 11_S_24_13_8_12 > 46_R_19_20_22_47 > 26.4477 > 6.93203e-05 > 1 > 11_S_24_13_8_12 > 46_R_19_20_22_47 > 11_S_24_13_8_12 > 46_R_19_20_22_47 > ZINC04000929-849 $$$$ ZINC04000988 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.0719 1.2513 -2.4125 C 0 0 0 0 0 0 -0.0600 2.0525 -1.1221 C 0 0 0 0 0 0 -0.0528 1.4119 0.1468 C 0 0 0 0 0 0 -0.1268 2.1904 1.3216 C 0 0 0 0 0 0 -0.2400 3.5900 1.2462 C 0 0 0 0 0 0 -0.2786 4.2225 -0.0089 C 0 0 0 0 0 0 -0.1877 3.4618 -1.1891 C 0 0 0 0 0 0 -0.2570 4.2800 -2.7091 Cl 0 0 0 0 0 0 0.0321 0.0191 0.2746 N 0 0 0 0 0 0 -1.0510 -0.6890 0.2304 C 0 0 0 0 0 0 -2.2982 -0.0901 0.0602 N 0 0 0 0 0 0 -2.2753 0.9163 -0.0384 H 0 0 0 0 0 0 -3.4779 -0.8150 0.0140 C 0 0 0 0 0 0 -3.4621 -2.1078 0.1316 N 0 0 0 0 0 0 -2.1477 -2.7117 0.2892 C 0 0 0 0 0 0 -1.0293 -2.0892 0.3511 N 0 0 0 0 0 0 -2.1169 -4.2176 0.4316 C 0 0 0 0 0 0 -2.9311 -4.4880 2.7632 C 0 0 0 0 0 0 -4.1774 -4.7731 3.6190 C 0 0 0 0 0 0 -4.7535 -6.1625 3.3117 C 0 0 0 0 0 0 -5.0234 -6.3056 1.8072 C 0 0 0 0 0 0 -3.7636 -5.9887 0.9819 C 0 0 0 0 0 0 -4.6494 -0.1083 -0.1555 N 0 0 0 0 0 0 -0.8964 1.1625 -2.9044 H 0 0 0 0 0 0 0.7594 1.7438 -3.1007 H 0 0 0 0 0 0 0.4675 0.2499 -2.2471 H 0 0 0 0 0 0 -0.0906 1.7136 2.2915 H 0 0 0 0 0 0 -0.2916 4.1803 2.1500 H 0 0 0 0 0 0 -0.3671 5.2979 -0.0700 H 0 0 0 0 0 0 -2.2258 -4.6410 -0.5679 H 0 0 0 0 0 0 -1.1547 -4.5591 0.8194 H 0 0 0 0 0 0 -2.1242 -5.1679 3.0445 H 0 0 0 0 0 0 -2.5752 -3.4786 2.9783 H 0 0 0 0 0 0 -4.9370 -4.0097 3.4407 H 0 0 0 0 0 0 -3.9248 -4.7045 4.6789 H 0 0 0 0 0 0 -5.6737 -6.3226 3.8770 H 0 0 0 0 0 0 -4.0563 -6.9356 3.6403 H 0 0 0 0 0 0 -5.8396 -5.6424 1.5147 H 0 0 0 0 0 0 -5.3666 -7.3188 1.5888 H 0 0 0 0 0 0 -4.0105 -6.0457 -0.0799 H 0 0 0 0 0 0 -2.9949 -6.7418 1.1673 H 0 0 0 0 0 0 -5.5549 -0.5508 -0.2427 H 0 0 0 0 0 0 -4.7274 0.8938 -0.2740 H 0 0 0 0 0 0 -3.2332 -4.6396 1.3120 N 0 3 0 0 0 0 -3.9585 -3.9643 1.0920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 44 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04000988 > 4.23081 > 4.24699e-05 > 1 > ZINC04000988-850 $$$$ ZINC04001093 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.1210 0.3372 -2.2183 C 0 0 0 0 0 0 -4.1803 0.4739 -1.0392 C 0 0 0 0 0 0 -4.6545 0.9699 0.1919 C 0 0 0 0 0 0 -3.7784 1.0857 1.2876 C 0 0 0 0 0 0 -2.4281 0.7097 1.1549 C 0 0 0 0 0 0 -1.9377 0.2252 -0.0805 C 0 0 0 0 0 0 -2.8274 0.0968 -1.1680 C 0 0 0 0 0 0 -0.6122 -0.1955 -0.2407 N 0 0 0 0 0 0 0.3589 0.6446 -0.0708 C 0 0 0 0 0 0 1.6300 0.1321 -0.2287 N 0 0 0 0 0 0 1.7429 -0.8439 -0.4598 H 0 0 0 0 0 0 2.7522 0.9231 -0.0787 C 0 0 0 0 0 0 2.6748 2.1853 0.2161 N 0 0 0 0 0 0 1.3715 2.6830 0.3690 C 0 0 0 0 0 0 0.2622 2.0165 0.2493 N 0 0 0 0 0 0 1.2596 4.0061 0.6755 N 0 0 0 0 0 0 4.0806 0.2269 -0.2794 C 0 0 0 0 0 0 3.9802 -1.5429 -0.7045 S 0 0 0 0 0 0 5.6983 -1.9769 -0.8648 C 0 0 0 0 0 0 5.9264 -3.2348 -1.2023 N 0 0 0 0 0 0 7.2116 -3.5937 -1.3310 C 0 0 0 0 0 0 8.2573 -2.6849 -1.1186 C 0 0 0 0 0 0 7.8853 -1.3823 -0.7635 C 0 0 0 0 0 0 6.5982 -1.0290 -0.6382 N 0 0 0 0 0 0 8.9147 -0.3034 -0.5104 C 0 0 0 0 0 0 -5.5474 -0.6657 -2.2439 H 0 0 0 0 0 0 -5.9370 1.0573 -2.1530 H 0 0 0 0 0 0 -4.5934 0.5114 -3.1565 H 0 0 0 0 0 0 -5.6895 1.2590 0.3028 H 0 0 0 0 0 0 -4.1410 1.4619 2.2325 H 0 0 0 0 0 0 -1.7656 0.8014 2.0033 H 0 0 0 0 0 0 -2.4655 -0.2919 -2.1087 H 0 0 0 0 0 0 0.3658 4.4531 0.7904 H 0 0 0 0 0 0 2.0590 4.6065 0.7808 H 0 0 0 0 0 0 4.6274 0.7448 -1.0683 H 0 0 0 0 0 0 4.6694 0.3345 0.6324 H 0 0 0 0 0 0 7.4099 -4.6187 -1.6076 H 0 0 0 0 0 0 9.2899 -2.9829 -1.2264 H 0 0 0 0 0 0 9.1453 0.2191 -1.4386 H 0 0 0 0 0 0 8.5421 0.4256 0.2100 H 0 0 0 0 0 0 9.8357 -0.7307 -0.1143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04001093 > -196.86 > 5.24326e-05 > 1 > ZINC04001093-851 $$$$ ZINC04001154 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.4309 -1.6209 1.3818 C 0 0 0 0 0 0 5.1470 -2.4276 1.1220 C 0 0 0 0 0 0 4.5872 -2.2955 -0.3161 C 0 0 0 0 0 0 3.4047 -3.2566 -0.5827 C 0 0 0 0 0 0 3.7924 -4.7434 -0.6082 C 0 0 0 0 0 0 4.1683 -0.8719 -0.6084 C 0 0 0 0 0 0 3.2326 -0.2385 -0.0015 N 0 0 0 0 0 0 3.0780 1.0113 -0.4567 N 0 0 0 0 0 0 2.1219 1.8475 0.1164 C 0 0 0 0 0 0 1.3832 1.4254 1.0911 N 0 0 0 0 0 0 1.6392 0.4677 1.2977 H 0 0 0 0 0 0 2.0700 3.1824 -0.4802 C 0 0 0 0 0 0 1.1711 4.0667 0.0348 C 0 0 0 0 0 0 0.9513 5.4889 -0.2757 C 0 0 0 0 0 0 1.9796 6.4442 -0.1197 C 0 0 0 0 0 0 1.7383 7.8047 -0.3926 C 0 0 0 0 0 0 0.4588 8.2212 -0.8090 C 0 0 0 0 0 0 -0.5757 7.2778 -0.9464 C 0 0 0 0 0 0 -0.3311 5.9177 -0.6749 C 0 0 0 0 0 0 0.2117 9.5348 -1.0761 O 0 0 0 0 0 0 2.9661 3.5229 -1.6243 C 0 0 0 0 0 0 2.9095 4.5929 -2.2261 O 0 0 0 0 0 0 3.9033 2.5716 -2.0495 N 0 0 0 0 0 0 3.9249 1.4055 -1.4873 C 0 0 0 0 0 0 5.0138 0.0263 -1.8731 S 0 0 0 0 0 0 6.2617 -0.5468 1.3009 H 0 0 0 0 0 0 6.8087 -1.8129 2.3866 H 0 0 0 0 0 0 7.2185 -1.8919 0.6779 H 0 0 0 0 0 0 4.3851 -2.1429 1.8497 H 0 0 0 0 0 0 5.3745 -3.4727 1.3288 H 0 0 0 0 0 0 5.3856 -2.5631 -1.0100 H 0 0 0 0 0 0 2.6185 -3.0994 0.1578 H 0 0 0 0 0 0 2.9557 -3.0177 -1.5488 H 0 0 0 0 0 0 2.9370 -5.3579 -0.8906 H 0 0 0 0 0 0 4.5863 -4.9351 -1.3306 H 0 0 0 0 0 0 4.1307 -5.0948 0.3662 H 0 0 0 0 0 0 0.5493 3.7368 0.8556 H 0 0 0 0 0 0 2.9613 6.1317 0.2044 H 0 0 0 0 0 0 2.5418 8.5163 -0.2768 H 0 0 0 0 0 0 -1.5587 7.5974 -1.2599 H 0 0 0 0 0 0 -1.1326 5.2013 -0.7804 H 0 0 0 0 0 0 0.9706 10.0881 -0.9797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 25 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 M END > ZINC04001154 > 32.0343 > 5.39434e-05 > 1 > ZINC04001154-852 $$$$ ZINC04001225 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.0677 -6.1099 0.7142 C 0 0 0 0 0 0 -5.1105 -5.1788 0.4702 O 0 0 0 0 0 0 -4.8249 -3.8314 0.5506 C 0 0 0 0 0 0 -3.5373 -3.3199 0.8473 C 0 0 0 0 0 0 -3.3140 -1.9323 0.9106 C 0 0 0 0 0 0 -4.3726 -1.0297 0.6691 C 0 0 0 0 0 0 -5.6585 -1.5378 0.3919 C 0 0 0 0 0 0 -5.8937 -2.9336 0.3255 C 0 0 0 0 0 0 -7.1271 -3.4859 0.0479 O 0 0 0 0 0 0 -8.2335 -2.6159 -0.1367 C 0 0 0 0 0 0 -4.1602 0.4542 0.7360 C 0 0 0 0 0 0 -5.0591 1.2003 1.1178 O 0 0 0 0 0 0 -2.9678 0.8683 0.2802 N 0 0 0 0 0 0 -2.4818 2.1696 0.0527 C 0 0 0 0 0 0 -1.8499 2.4309 -1.1191 C 0 0 0 0 0 0 -1.5843 1.6465 -2.2969 C 0 0 0 0 0 0 -0.7338 2.0146 -3.3090 C 0 0 0 0 0 0 -0.6437 1.0464 -4.3520 C 0 0 0 0 0 0 -1.4245 -0.0554 -4.1230 C 0 0 0 0 0 0 -2.2881 0.0740 -2.6177 S 0 0 0 0 0 0 -2.5226 3.2624 1.0461 C 0 0 0 0 0 0 -1.7564 4.2278 1.0362 O 0 0 0 0 0 0 -3.4409 3.1482 2.0137 N 0 0 0 0 0 0 -3.5533 4.1095 3.0199 N 0 0 0 0 0 0 -4.4614 -7.1217 0.6184 H 0 0 0 0 0 0 -3.2589 -6.0017 -0.0095 H 0 0 0 0 0 0 -3.6687 -6.0064 1.7241 H 0 0 0 0 0 0 -2.7016 -3.9757 1.0358 H 0 0 0 0 0 0 -2.3244 -1.5750 1.1570 H 0 0 0 0 0 0 -6.4565 -0.8293 0.2267 H 0 0 0 0 0 0 -9.1287 -3.2089 -0.3233 H 0 0 0 0 0 0 -8.4188 -2.0112 0.7521 H 0 0 0 0 0 0 -8.0872 -1.9617 -0.9972 H 0 0 0 0 0 0 -2.4156 0.1418 -0.1466 H 0 0 0 0 0 0 -1.4628 3.4361 -1.2329 H 0 0 0 0 0 0 -0.1759 2.9399 -3.3393 H 0 0 0 0 0 0 -0.0175 1.1928 -5.2207 H 0 0 0 0 0 0 -1.5488 -0.9314 -4.7442 H 0 0 0 0 0 0 -4.1549 2.4236 1.9361 H 0 0 0 0 0 0 -3.0026 3.8142 3.8234 H 0 0 0 0 0 0 -3.1319 4.9698 2.6673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC04001225 > 2.14127 > 0.000126097 > 1 > ZINC04001225-853 $$$$ ZINC04033708 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.2481 5.7516 0.5526 C 0 0 0 0 0 0 0.1253 4.2630 0.2992 C 0 0 0 0 0 0 -1.1128 3.7136 -0.0985 C 0 0 0 0 0 0 -1.2317 2.3302 -0.3398 C 0 0 0 0 0 0 -0.1086 1.4952 -0.1839 C 0 0 0 0 0 0 -0.1534 0.0513 -0.4181 C 0 0 0 0 0 0 0.9364 -0.7355 -0.2711 C 0 0 0 0 0 0 2.2233 -0.1559 0.1519 C 0 0 0 0 0 0 3.2507 -0.8058 0.3246 O 0 0 0 0 0 0 2.2369 1.1750 0.3575 N 0 0 0 0 0 0 3.1179 1.5710 0.6401 H 0 0 0 0 0 0 1.1269 2.0416 0.2104 C 0 0 0 0 0 0 1.2497 3.4243 0.4526 C 0 0 0 0 0 0 0.8671 -2.2355 -0.5123 C 0 0 0 0 0 0 1.3332 -2.6083 -1.9266 C 0 0 0 0 0 0 1.2887 -4.0554 -2.1205 N 0 0 0 0 0 0 1.4286 -4.6754 -3.3173 C 0 0 0 0 0 0 1.6430 -3.9151 -4.7893 S 0 0 0 0 0 0 1.3647 -6.0142 -3.1293 N 0 0 0 0 0 0 1.4514 -7.0190 -4.1830 C 0 0 0 0 0 0 1.7928 -8.3740 -3.5576 C 0 0 0 0 0 0 0.9070 -8.6108 -2.4719 O 0 0 0 0 0 0 1.1337 -9.8644 -1.8495 C 0 0 0 0 0 0 0.5379 6.2666 -0.3636 H 0 0 0 0 0 0 -0.6994 6.1686 0.8956 H 0 0 0 0 0 0 1.0000 5.9572 1.3151 H 0 0 0 0 0 0 -1.9769 4.3508 -0.2222 H 0 0 0 0 0 0 -2.1817 1.9168 -0.6451 H 0 0 0 0 0 0 -1.0971 -0.3747 -0.7240 H 0 0 0 0 0 0 2.1989 3.8438 0.7530 H 0 0 0 0 0 0 1.4718 -2.7478 0.2381 H 0 0 0 0 0 0 -0.1587 -2.5736 -0.3613 H 0 0 0 0 0 0 0.6976 -2.1108 -2.6614 H 0 0 0 0 0 0 2.3538 -2.2602 -2.0960 H 0 0 0 0 0 0 1.1796 -4.6177 -1.2924 H 0 0 0 0 0 0 1.1965 -6.3901 -2.2082 H 0 0 0 0 0 0 0.4923 -7.0698 -4.6998 H 0 0 0 0 0 0 2.2087 -6.7581 -4.9237 H 0 0 0 0 0 0 1.7064 -9.1622 -4.3072 H 0 0 0 0 0 0 2.8245 -8.3707 -3.2013 H 0 0 0 0 0 0 0.9853 -10.6867 -2.5509 H 0 0 0 0 0 0 2.1446 -9.9282 -1.4444 H 0 0 0 0 0 0 0.4329 -9.9970 -1.0251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 13 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 28 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC04033708 > -18.4188 > 6.08483e-05 > 1 > ZINC04033708-854 $$$$ ZINC04033708 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.1548 5.6971 0.6113 C 0 0 0 0 0 0 0.0634 4.2063 0.3580 C 0 0 0 0 0 0 -1.1775 3.6145 0.0519 C 0 0 0 0 0 0 -1.2567 2.2296 -0.1865 C 0 0 0 0 0 0 -0.0921 1.4367 -0.1198 C 0 0 0 0 0 0 -0.1591 0.0510 -0.3540 C 0 0 0 0 0 0 1.0224 -0.7123 -0.2791 C 0 0 0 0 0 0 2.2272 -0.0426 0.0210 C 0 0 0 0 0 0 3.3920 -0.7402 0.0776 O 0 0 0 0 0 0 2.2931 1.2778 0.2496 N 0 0 0 0 0 0 3.3219 -1.5740 -0.3530 H 0 0 0 0 0 0 1.1669 2.0159 0.1842 C 0 0 0 0 0 0 1.2212 3.4043 0.4197 C 0 0 0 0 0 0 0.9702 -2.2124 -0.5091 C 0 0 0 0 0 0 1.3114 -2.5868 -1.9568 C 0 0 0 0 0 0 1.2765 -4.0359 -2.1338 N 0 0 0 0 0 0 1.6264 -4.6738 -3.2768 C 0 0 0 0 0 0 2.1634 -3.9338 -4.6737 S 0 0 0 0 0 0 1.4656 -6.0068 -3.1072 N 0 0 0 0 0 0 1.7060 -7.0212 -4.1278 C 0 0 0 0 0 0 1.8448 -8.3882 -3.4524 C 0 0 0 0 0 0 0.7655 -8.5583 -2.5434 O 0 0 0 0 0 0 0.7904 -9.8229 -1.9021 C 0 0 0 0 0 0 0.3404 6.2270 -0.3233 H 0 0 0 0 0 0 -0.7713 6.0770 1.0437 H 0 0 0 0 0 0 0.9659 5.9264 1.3030 H 0 0 0 0 0 0 -2.0720 4.2206 -0.0026 H 0 0 0 0 0 0 -2.2115 1.7830 -0.4207 H 0 0 0 0 0 0 -1.1035 -0.4176 -0.5860 H 0 0 0 0 0 0 2.1809 3.8414 0.6481 H 0 0 0 0 0 0 1.6482 -2.7071 0.1882 H 0 0 0 0 0 0 -0.0289 -2.5725 -0.2589 H 0 0 0 0 0 0 0.6015 -2.1222 -2.6437 H 0 0 0 0 0 0 2.3013 -2.2105 -2.2207 H 0 0 0 0 0 0 0.9466 -4.5846 -1.3562 H 0 0 0 0 0 0 1.0979 -6.3723 -2.2415 H 0 0 0 0 0 0 0.8653 -7.0252 -4.8227 H 0 0 0 0 0 0 2.6062 -6.8052 -4.7051 H 0 0 0 0 0 0 1.8465 -9.1771 -4.2063 H 0 0 0 0 0 0 2.7934 -8.4445 -2.9156 H 0 0 0 0 0 0 0.7110 -10.6351 -2.6261 H 0 0 0 0 0 0 1.7069 -9.9566 -1.3257 H 0 0 0 0 0 0 -0.0525 -9.9031 -1.2155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 13 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 28 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 29 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC04033708 > -57.8945 > 7.10709e-05 > 1 > ZINC04033708-855 $$$$ ZINC04058838 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.0520 1.4990 -0.3026 C 0 0 0 0 0 0 0.1614 -0.0266 -0.3252 C 0 0 0 0 0 0 0.7571 -0.5285 0.9030 N 0 0 0 0 0 0 1.0048 -1.8101 1.2594 C 0 0 0 0 0 0 0.6608 -2.8430 0.3552 C 0 0 0 0 0 0 0.8843 -4.1946 0.6709 C 0 0 0 0 0 0 1.4510 -4.5471 1.9123 C 0 0 0 0 0 0 1.8103 -3.5230 2.8121 C 0 0 0 0 0 0 1.5965 -2.1543 2.5165 C 0 0 0 0 0 0 1.9924 -1.1512 3.5395 N 0 3 0 0 0 0 2.1178 -1.5336 4.6996 O 0 0 0 0 0 0 2.1874 0.0137 3.2005 O 0 5 0 0 0 0 1.7203 -5.9807 2.2680 C 0 0 0 0 0 0 2.6978 -6.2744 2.9521 O 0 0 0 0 0 0 0.7814 -6.8473 1.8490 N 0 0 0 0 0 0 0.7201 -8.2619 1.9880 C 0 0 0 0 0 0 -0.4907 -8.8918 1.6297 C 0 0 0 0 0 0 -0.6282 -10.2890 1.7270 C 0 0 0 0 0 0 0.4320 -11.0992 2.1800 C 0 0 0 0 0 0 1.6503 -10.4539 2.5335 C 0 0 0 0 0 0 1.8002 -9.0582 2.4401 C 0 0 0 0 0 0 2.8210 -11.6585 3.0617 S 0 0 0 0 0 0 1.6025 -12.9076 2.7726 C 0 0 0 0 0 0 0.4177 -12.4825 2.3179 N 0 0 0 0 0 0 1.8751 -14.3509 3.0185 C 0 0 0 0 0 0 1.0321 1.9673 -0.2045 H 0 0 0 0 0 0 -0.3968 1.8668 -1.2258 H 0 0 0 0 0 0 -0.5711 1.8409 0.5247 H 0 0 0 0 0 0 -0.8301 -0.4639 -0.4539 H 0 0 0 0 0 0 0.7673 -0.3393 -1.1772 H 0 0 0 0 0 0 1.1209 0.1797 1.5371 H 0 0 0 0 0 0 0.2241 -2.6131 -0.6050 H 0 0 0 0 0 0 0.6307 -4.9509 -0.0580 H 0 0 0 0 0 0 2.2643 -3.7978 3.7546 H 0 0 0 0 0 0 -0.0026 -6.4117 1.3911 H 0 0 0 0 0 0 -1.3314 -8.3103 1.2791 H 0 0 0 0 0 0 -1.5565 -10.7664 1.4556 H 0 0 0 0 0 0 2.7525 -8.6335 2.7206 H 0 0 0 0 0 0 1.7685 -14.9138 2.0913 H 0 0 0 0 0 0 2.8879 -14.4881 3.3974 H 0 0 0 0 0 0 1.1707 -14.7439 3.7516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC04058838 > 24.2178 > 9.92303e-05 > 1 > ZINC04058838-856 $$$$ ZINC04081566 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.1996 4.6438 1.3654 C 0 0 0 0 0 0 -1.1203 3.9560 0.5086 C 0 0 0 0 0 0 0.1849 4.7591 0.5763 C 0 0 0 0 0 0 1.4658 3.9588 0.1803 C 0 0 1 0 0 0 1.2424 2.4715 0.1442 N 0 0 0 0 0 0 0.1864 1.8406 0.7674 C 0 0 0 0 0 0 0.0596 0.2314 1.1803 S 0 0 0 0 0 0 -0.8631 2.6401 1.0720 N 0 0 0 0 0 0 2.2487 1.6800 -0.4992 C 0 0 0 0 0 0 1.9873 1.1091 -1.7645 C 0 0 0 0 0 0 2.9723 0.3463 -2.4207 C 0 0 0 0 0 0 4.2397 0.1431 -1.8208 C 0 0 0 0 0 0 4.4932 0.7155 -0.5590 C 0 0 0 0 0 0 3.5101 1.4763 0.1007 C 0 0 0 0 0 0 5.2603 -0.5852 -2.3909 O 0 0 0 0 0 0 5.0148 -1.2213 -3.6363 C 0 0 0 0 0 0 1.7988 4.4179 -1.2736 C 0 0 0 0 0 0 2.6021 4.3314 1.1810 C 0 0 0 0 0 0 3.7856 4.9738 0.7267 C 0 0 0 0 0 0 4.8370 5.2953 1.6048 C 0 0 0 0 0 0 4.7367 4.9857 2.9686 C 0 0 0 0 0 0 3.5753 4.3577 3.4496 C 0 0 0 0 0 0 2.5187 4.0354 2.5749 C 0 0 0 0 0 0 1.4227 3.4471 3.1353 O 0 0 0 0 0 0 5.7635 5.2991 3.8104 O 0 0 0 0 0 0 -1.6534 3.8118 -0.9329 C 0 0 0 0 0 0 -2.4068 5.6518 1.0030 H 0 0 0 0 0 0 -3.1416 4.0938 1.3468 H 0 0 0 0 0 0 -1.8957 4.7316 2.4099 H 0 0 0 0 0 0 0.2868 5.1301 1.5962 H 0 0 0 0 0 0 0.0915 5.6817 0.0010 H 0 0 0 0 0 0 -1.6238 2.1806 1.5538 H 0 0 0 0 0 0 1.0265 1.2544 -2.2356 H 0 0 0 0 0 0 2.7295 -0.0732 -3.3844 H 0 0 0 0 0 0 5.4537 0.5638 -0.0891 H 0 0 0 0 0 0 3.7310 1.8904 1.0732 H 0 0 0 0 0 0 4.7970 -0.4936 -4.4190 H 0 0 0 0 0 0 5.9041 -1.7740 -3.9389 H 0 0 0 0 0 0 4.1922 -1.9341 -3.5647 H 0 0 0 0 0 0 1.0113 4.1500 -1.9754 H 0 0 0 0 0 0 1.9206 5.4997 -1.3407 H 0 0 0 0 0 0 2.7165 3.9734 -1.6604 H 0 0 0 0 0 0 3.9362 5.2331 -0.3080 H 0 0 0 0 0 0 5.7271 5.7783 1.2279 H 0 0 0 0 0 0 3.4785 4.1173 4.4979 H 0 0 0 0 0 0 0.7388 3.2653 2.5099 H 0 0 0 0 0 0 5.6129 5.0331 4.7044 H 0 0 0 0 0 0 -0.9835 3.2359 -1.5704 H 0 0 0 0 0 0 -2.6168 3.3005 -0.9505 H 0 0 0 0 0 0 -1.7956 4.7860 -1.4023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC04081566 > 4_S_5_18_3_17 > 59.1092 > 0.000113333 > 1 > 4_S_5_18_3_17 > 4_S_5_18_3_17 > ZINC04081566-857 $$$$ ZINC04087173 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.9716 1.2308 0.2850 C 0 0 0 0 0 0 0.3720 0.8221 0.1900 C 0 0 0 0 0 0 1.3996 1.7831 0.1334 C 0 0 0 0 0 0 1.0838 3.1592 0.1688 C 0 0 0 0 0 0 -0.2650 3.5652 0.2737 C 0 0 0 0 0 0 -1.2896 2.6012 0.3294 C 0 0 0 0 0 0 2.1894 4.1934 0.0821 C 0 0 0 0 0 0 3.9326 5.1221 -1.4133 C 0 0 0 0 0 0 4.5339 5.0274 -2.8310 C 0 0 0 0 0 0 3.4993 5.3079 -3.8871 C 0 0 0 0 0 0 2.1703 5.2288 -3.5732 C 0 0 0 0 0 0 1.1660 5.5684 -4.9437 S 0 0 0 0 0 0 2.5599 5.8114 -5.9843 C 0 0 0 0 0 0 3.7327 5.6474 -5.2640 C 0 0 0 0 0 0 5.1130 5.7662 -5.8342 C 0 0 0 0 0 0 6.0372 5.0445 -5.4815 O 0 0 0 0 0 0 5.3054 6.7640 -6.6881 N 0 0 0 0 0 0 2.4233 6.0585 -7.3159 N 0 0 0 0 0 0 1.4944 6.8331 -7.9003 C 0 0 0 0 0 0 0.7130 7.5402 -7.2669 O 0 0 0 0 0 0 1.5371 6.8149 -9.3929 C 0 0 0 0 0 0 1.2587 8.1179 -10.1149 C 0 0 0 0 0 0 0.2284 7.0166 -10.1297 C 0 0 0 0 0 0 1.6042 4.9103 -2.2278 C 0 0 0 0 0 0 -1.7596 0.4914 0.3335 H 0 0 0 0 0 0 0.6097 -0.2329 0.1681 H 0 0 0 0 0 0 2.4244 1.4440 0.0723 H 0 0 0 0 0 0 -0.5327 4.6120 0.3174 H 0 0 0 0 0 0 -2.3233 2.9087 0.4130 H 0 0 0 0 0 0 1.8525 5.1466 0.4945 H 0 0 0 0 0 0 3.0134 3.8571 0.7142 H 0 0 0 0 0 0 3.7470 6.1678 -1.1594 H 0 0 0 0 0 0 4.6615 4.7490 -0.6918 H 0 0 0 0 0 0 5.3694 5.7253 -2.9118 H 0 0 0 0 0 0 4.9607 4.0359 -2.9924 H 0 0 0 0 0 0 4.5507 7.3986 -6.9025 H 0 0 0 0 0 0 6.2324 6.9028 -7.0614 H 0 0 0 0 0 0 3.0832 5.6123 -7.9356 H 0 0 0 0 0 0 2.2555 6.1413 -9.8567 H 0 0 0 0 0 0 1.0317 9.0021 -9.5205 H 0 0 0 0 0 0 1.8155 8.3094 -11.0298 H 0 0 0 0 0 0 0.0870 6.4594 -11.0535 H 0 0 0 0 0 0 -0.6768 7.1733 -9.5443 H 0 0 0 0 0 0 0.7896 4.1924 -2.3382 H 0 0 0 0 0 0 1.1715 5.8164 -1.7999 H 0 0 0 0 0 0 2.6522 4.3655 -1.3173 N 0 3 2 0 0 0 2.8451 3.4350 -1.6607 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04087173 > 46_S_24_7_8_47 > 10.2557 > 9.27278e-05 > 1 > 46_S_24_7_8_47 > 46_S_24_7_8_47 > ZINC04087173-858 $$$$ ZINC04103979 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 7.1719 3.5106 0.0607 H 0 0 0 0 0 0 6.1603 3.5119 0.1016 N 0 0 0 0 0 0 5.7597 4.7158 0.3561 C 0 0 0 0 0 0 4.3666 5.1441 0.5033 C 0 0 0 0 0 0 3.4030 4.1873 0.3801 C 0 0 0 0 0 0 1.9416 4.2291 0.5805 C 0 0 0 0 0 0 1.2441 4.8525 1.5828 C 0 0 0 0 0 0 -0.1065 4.6121 1.3781 N 0 0 0 0 0 0 -0.8317 4.9767 1.9763 H 0 0 0 0 0 0 -0.3051 3.8268 0.2574 C 0 0 0 0 0 0 0.9944 3.5638 -0.2687 C 0 0 0 0 0 0 1.0747 2.7640 -1.4326 C 0 0 0 0 0 0 -0.0873 2.2501 -2.0458 C 0 0 0 0 0 0 -1.3582 2.5274 -1.5052 C 0 0 0 0 0 0 -1.4692 3.3200 -0.3473 C 0 0 0 0 0 0 4.0568 6.5829 0.7528 C 0 0 0 0 0 0 2.9147 7.0348 0.7599 O 0 0 0 0 0 0 5.1181 7.4741 0.9606 N 0 0 0 0 0 0 6.3353 7.0508 0.8391 C 0 0 0 0 0 0 6.6873 5.7416 0.5280 N 0 0 0 0 0 0 7.9985 5.4839 0.4248 N 0 0 0 0 0 0 8.7210 6.5185 0.6471 C 0 0 0 0 0 0 7.8488 8.0061 1.0283 S 0 0 0 0 0 0 10.2230 6.5396 0.6122 C 0 0 0 0 0 0 10.8259 6.1123 1.9615 C 0 0 0 0 0 0 12.3596 6.1283 1.9512 C 0 0 0 0 0 0 3.7299 3.1765 0.1791 H 0 0 0 0 0 0 1.5980 5.4458 2.4148 H 0 0 0 0 0 0 2.0460 2.5505 -1.8523 H 0 0 0 0 0 0 -0.0017 1.6415 -2.9353 H 0 0 0 0 0 0 -2.2455 2.1316 -1.9795 H 0 0 0 0 0 0 -2.4404 3.5346 0.0709 H 0 0 0 0 0 0 10.5771 5.8771 -0.1789 H 0 0 0 0 0 0 10.5697 7.5398 0.3496 H 0 0 0 0 0 0 10.4686 6.7720 2.7541 H 0 0 0 0 0 0 10.4823 5.1089 2.2195 H 0 0 0 0 0 0 12.7449 7.1260 1.7380 H 0 0 0 0 0 0 12.7581 5.8204 2.9185 H 0 0 0 0 0 0 12.7580 5.4469 1.1986 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 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 33 1 0 0 0 24 34 1 0 0 0 25 26 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC04103979 > 39.5718 > 0.000137249 > 1 > ZINC04103979-859 $$$$ ZINC04117159 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.4068 -2.7285 -1.2879 C 0 0 0 0 0 0 1.1597 -2.2719 -0.0227 C 0 0 0 0 0 0 2.5316 -2.9804 -0.0114 C 0 0 0 0 0 0 0.3847 -2.7313 1.2280 C 0 0 0 0 0 0 1.2771 -0.7368 -0.0200 C 0 0 0 0 0 0 0.1038 0.0521 -0.0294 C 0 0 0 0 0 0 0.1748 1.4578 -0.0272 C 0 0 0 0 0 0 1.4170 2.1177 -0.0156 C 0 0 0 0 0 0 2.5974 1.3369 -0.0060 C 0 0 0 0 0 0 2.5262 -0.0701 -0.0082 C 0 0 0 0 0 0 1.3931 3.4953 -0.0142 O 0 0 0 0 0 0 2.6327 4.1887 -0.0025 C 0 0 0 0 0 0 2.3480 5.6917 -0.0034 C 0 0 0 0 0 0 3.8864 6.6603 0.0113 S 0 0 0 0 0 0 3.2189 8.2887 0.0072 C 0 0 0 0 0 0 4.0300 9.3941 0.0156 N 0 0 0 0 0 0 5.0341 9.4610 0.0245 H 0 0 0 0 0 0 3.1933 10.4847 0.0094 C 0 0 0 0 0 0 1.8846 9.9360 -0.0027 C 0 0 0 0 0 0 1.9371 8.5480 -0.0038 N 0 0 0 0 0 0 0.8367 10.8858 -0.0109 C 0 0 0 0 0 0 1.1456 12.1992 -0.0067 N 0 0 0 0 0 0 2.4310 12.5750 0.0050 C 0 0 0 0 0 0 3.5249 11.8046 0.0138 N 0 0 0 0 0 0 -0.4539 10.5440 -0.0227 N 0 0 0 0 0 0 0.9224 -2.3995 -2.1910 H 0 0 0 0 0 0 0.3257 -3.8149 -1.3340 H 0 0 0 0 0 0 -0.6071 -2.3310 -1.3296 H 0 0 0 0 0 0 3.1100 -2.7247 0.8772 H 0 0 0 0 0 0 2.4172 -4.0649 -0.0136 H 0 0 0 0 0 0 3.1255 -2.7227 -0.8892 H 0 0 0 0 0 0 -0.6298 -2.3339 1.2527 H 0 0 0 0 0 0 0.3028 -3.8178 1.2702 H 0 0 0 0 0 0 0.8842 -2.4043 2.1407 H 0 0 0 0 0 0 -0.8687 -0.4162 -0.0385 H 0 0 0 0 0 0 -0.7354 2.0390 -0.0346 H 0 0 0 0 0 0 3.5756 1.7920 0.0031 H 0 0 0 0 0 0 3.4563 -0.6159 -0.0006 H 0 0 0 0 0 0 3.2062 3.9235 0.8871 H 0 0 0 0 0 0 3.2218 3.9255 -0.8825 H 0 0 0 0 0 0 1.7657 5.9567 -0.8865 H 0 0 0 0 0 0 1.7502 5.9547 0.8700 H 0 0 0 0 0 0 2.6067 13.6425 0.0078 H 0 0 0 0 0 0 -0.6962 9.5643 -0.0259 H 0 0 0 0 0 0 -1.1567 11.2653 -0.0281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 24 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC04117159 > -42.3697 > 6.90076e-05 > 1 > ZINC04117159-860 $$$$ ZINC04123388 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -16.7592 6.0022 1.6082 C 0 0 0 0 0 0 -16.0206 6.1059 0.3997 O 0 0 0 0 0 0 -14.7075 5.6916 0.4001 C 0 0 0 0 0 0 -13.9890 5.8542 -0.8001 C 0 0 0 0 0 0 -12.6414 5.4595 -0.8947 C 0 0 0 0 0 0 -11.9839 4.9059 0.2261 C 0 0 0 0 0 0 -12.7032 4.7178 1.4237 C 0 0 0 0 0 0 -14.0517 5.1147 1.5154 C 0 0 0 0 0 0 -10.6428 4.4399 0.1612 N 0 0 0 0 0 0 -9.5406 5.0994 -0.2831 C 0 0 0 0 0 0 -9.4505 6.7030 -0.7476 S 0 0 0 0 0 0 -8.4789 4.2521 -0.2686 N 0 0 0 0 0 0 -7.1290 4.6480 -0.6706 C 0 0 0 0 0 0 -6.1332 3.4845 -0.6100 C 0 0 0 0 0 0 -4.8098 3.9188 -1.0334 N 0 0 0 0 0 0 -3.6971 3.1649 -1.1229 C 0 0 0 0 0 0 -3.6619 1.7883 -0.7994 C 0 0 0 0 0 0 -2.4505 1.0687 -0.9218 C 0 0 0 0 0 0 -1.2828 1.7266 -1.3656 C 0 0 0 0 0 0 -1.3747 3.1016 -1.6748 C 0 0 0 0 0 0 -0.0073 0.9995 -1.5017 N 0 3 0 0 0 0 0.0004 -0.1917 -1.2159 O 0 0 0 0 0 0 0.9677 1.6297 -1.8918 O 0 5 0 0 0 0 -16.8560 4.9640 1.9283 H 0 0 0 0 0 0 -16.3012 6.5868 2.4073 H 0 0 0 0 0 0 -17.7644 6.3926 1.4498 H 0 0 0 0 0 0 -14.4809 6.2881 -1.6585 H 0 0 0 0 0 0 -12.1210 5.5908 -1.8322 H 0 0 0 0 0 0 -12.2266 4.2801 2.2882 H 0 0 0 0 0 0 -14.5637 4.9652 2.4535 H 0 0 0 0 0 0 -10.5048 3.5380 0.5843 H 0 0 0 0 0 0 -8.6365 3.2973 0.0118 H 0 0 0 0 0 0 -6.7962 5.4604 -0.0206 H 0 0 0 0 0 0 -7.1702 5.0451 -1.6874 H 0 0 0 0 0 0 -6.4684 2.6729 -1.2579 H 0 0 0 0 0 0 -6.0752 3.0939 0.4072 H 0 0 0 0 0 0 -4.7523 4.8963 -1.2865 H 0 0 0 0 0 0 -4.5433 1.2637 -0.4579 H 0 0 0 0 0 0 -2.4137 0.0157 -0.6771 H 0 0 0 0 0 0 -0.5255 3.6806 -2.0219 H 0 0 0 0 0 0 -2.5578 3.7598 -1.5445 N 0 3 0 0 0 0 -2.5526 4.7548 -1.7860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 20 41 2 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 41 42 1 0 0 0 M CHG 3 21 1 23 -1 41 1 M END > ZINC04123388 > 31.6938 > 6.29184e-05 > 1 > ZINC04123388-861 $$$$ ZINC04131230 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 8.1397 0.2430 -1.9997 C 0 0 0 0 0 0 6.7514 -0.3218 -2.2200 C 0 0 0 0 0 0 6.4342 -0.9655 -3.4356 C 0 0 0 0 0 0 5.1450 -1.4944 -3.6444 C 0 0 0 0 0 0 4.1735 -1.3783 -2.6311 C 0 0 0 0 0 0 4.4863 -0.7404 -1.4165 C 0 0 0 0 0 0 5.7746 -0.2109 -1.2076 C 0 0 0 0 0 0 3.4238 -0.6621 -0.4136 C 0 0 0 0 0 0 2.1865 -1.1610 -0.6326 C 0 0 0 0 0 0 1.8681 -1.8264 -1.9104 C 0 0 0 0 0 0 0.7690 -2.2945 -2.1961 O 0 0 0 0 0 0 2.8687 -1.8973 -2.8092 N 0 0 0 0 0 0 2.6506 -2.3538 -3.6792 H 0 0 0 0 0 0 1.1115 -1.0890 0.4484 C 0 0 0 0 0 0 -0.0844 -0.3272 0.0394 N 0 0 0 0 0 0 0.1639 1.0724 -0.3603 C 0 0 0 0 0 0 -0.3062 2.0768 0.7051 C 0 0 0 0 0 0 -0.0767 3.3788 0.2164 O 0 0 0 0 0 0 -1.3541 -0.7937 0.2532 C 0 0 0 0 0 0 -1.8055 -1.9031 1.4227 S 0 0 0 0 0 0 -2.1942 -0.2952 -0.6869 N 0 0 0 0 0 0 -3.6231 -0.5738 -0.7875 C 0 0 0 0 0 0 -4.2812 0.3006 -1.8698 C 0 0 0 0 0 0 -5.7703 -0.0432 -2.0072 C 0 0 0 0 0 0 -4.0910 1.8041 -1.5995 C 0 0 0 0 0 0 8.7831 -0.5081 -1.5410 H 0 0 0 0 0 0 8.5903 0.5513 -2.9436 H 0 0 0 0 0 0 8.1067 1.1139 -1.3442 H 0 0 0 0 0 0 7.1789 -1.0567 -4.2134 H 0 0 0 0 0 0 4.9132 -1.9841 -4.5789 H 0 0 0 0 0 0 6.0124 0.2779 -0.2738 H 0 0 0 0 0 0 3.6616 -0.1885 0.5267 H 0 0 0 0 0 0 1.5179 -0.6444 1.3569 H 0 0 0 0 0 0 0.8702 -2.1236 0.6947 H 0 0 0 0 0 0 1.2277 1.2341 -0.5325 H 0 0 0 0 0 0 -0.3112 1.2839 -1.3187 H 0 0 0 0 0 0 -1.3695 1.9685 0.9248 H 0 0 0 0 0 0 0.2395 1.9307 1.6387 H 0 0 0 0 0 0 -0.3229 4.0053 0.8819 H 0 0 0 0 0 0 -1.7816 0.2952 -1.3914 H 0 0 0 0 0 0 -3.7618 -1.6311 -1.0208 H 0 0 0 0 0 0 -4.1015 -0.3938 0.1770 H 0 0 0 0 0 0 -3.8065 0.0701 -2.8253 H 0 0 0 0 0 0 -6.3139 0.1648 -1.0848 H 0 0 0 0 0 0 -6.2376 0.5339 -2.8058 H 0 0 0 0 0 0 -5.9103 -1.0988 -2.2429 H 0 0 0 0 0 0 -3.0389 2.0901 -1.5937 H 0 0 0 0 0 0 -4.5802 2.4050 -2.3668 H 0 0 0 0 0 0 -4.5162 2.0893 -0.6365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC04131230 > 6.0527 > 9.61241e-05 > 1 > ZINC04131230-862 $$$$ ZINC04131230 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 7.6678 0.7738 -2.7264 C 0 0 0 0 0 0 6.4522 -0.1173 -2.5775 C 0 0 0 0 0 0 6.3048 -1.2547 -3.3951 C 0 0 0 0 0 0 5.1754 -2.0825 -3.2499 C 0 0 0 0 0 0 4.1792 -1.8001 -2.2957 C 0 0 0 0 0 0 4.3404 -0.6528 -1.4784 C 0 0 0 0 0 0 5.4679 0.1831 -1.6154 C 0 0 0 0 0 0 3.3496 -0.3618 -0.5238 C 0 0 0 0 0 0 2.2310 -1.2108 -0.4144 C 0 0 0 0 0 0 2.1665 -2.3354 -1.2661 C 0 0 0 0 0 0 1.1190 -3.1980 -1.1917 O 0 0 0 0 0 0 3.1105 -2.6122 -2.1807 N 0 0 0 0 0 0 0.5149 -3.0008 -0.4915 H 0 0 0 0 0 0 1.1533 -0.8896 0.6152 C 0 0 0 0 0 0 -0.0420 -0.2488 0.0307 N 0 0 0 0 0 0 0.1738 1.1781 -0.2868 C 0 0 0 0 0 0 -0.4062 2.1049 0.7965 C 0 0 0 0 0 0 0.5660 2.2827 1.8031 O 0 0 0 0 0 0 -1.2632 -0.8706 -0.0777 C 0 0 0 0 0 0 -1.6689 -2.3475 0.5992 S 0 0 0 0 0 0 -2.1051 -0.1632 -0.8736 N 0 0 0 0 0 0 -3.4793 -0.5301 -1.2061 C 0 0 0 0 0 0 -4.1505 0.5557 -2.0662 C 0 0 0 0 0 0 -5.5738 0.1312 -2.4517 C 0 0 0 0 0 0 -4.1611 1.9288 -1.3709 C 0 0 0 0 0 0 8.4652 0.4358 -2.0640 H 0 0 0 0 0 0 8.0418 0.7559 -3.7506 H 0 0 0 0 0 0 7.4274 1.8074 -2.4759 H 0 0 0 0 0 0 7.0546 -1.4990 -4.1341 H 0 0 0 0 0 0 5.0570 -2.9557 -3.8722 H 0 0 0 0 0 0 5.5780 1.0515 -0.9828 H 0 0 0 0 0 0 3.4419 0.5043 0.1145 H 0 0 0 0 0 0 1.5716 -0.2076 1.3571 H 0 0 0 0 0 0 0.9401 -1.7934 1.1840 H 0 0 0 0 0 0 1.2355 1.3888 -0.4154 H 0 0 0 0 0 0 -0.2581 1.4199 -1.2580 H 0 0 0 0 0 0 -0.6260 3.0830 0.3659 H 0 0 0 0 0 0 -1.3372 1.7257 1.2213 H 0 0 0 0 0 0 0.2087 2.8276 2.4899 H 0 0 0 0 0 0 -1.7390 0.6768 -1.2892 H 0 0 0 0 0 0 -3.4759 -1.4814 -1.7419 H 0 0 0 0 0 0 -4.0493 -0.6833 -0.2877 H 0 0 0 0 0 0 -3.5816 0.6537 -2.9927 H 0 0 0 0 0 0 -6.2075 0.0145 -1.5716 H 0 0 0 0 0 0 -6.0440 0.8678 -3.1041 H 0 0 0 0 0 0 -5.5703 -0.8204 -2.9848 H 0 0 0 0 0 0 -3.1545 2.2998 -1.1795 H 0 0 0 0 0 0 -4.6642 2.6749 -1.9872 H 0 0 0 0 0 0 -4.6861 1.8834 -0.4159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC04131230 > -32.6792 > 0.000111528 > 1 > ZINC04131230-863 $$$$ ZINC04136483 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.6575 -1.6218 -0.3982 C 0 0 0 0 0 0 2.4178 -0.3718 -0.4370 N 0 0 0 0 0 0 1.7456 0.8634 -0.2355 C 0 0 0 0 0 0 2.4623 2.0100 -0.2747 C 0 0 0 0 0 0 3.9057 2.0184 -0.5122 C 0 0 0 0 0 0 4.5791 3.0442 -0.5361 O 0 0 0 0 0 0 4.4282 0.7913 -0.6922 N 0 0 0 0 0 0 5.4188 0.7426 -0.8613 H 0 0 0 0 0 0 3.7677 -0.3956 -0.6682 C 0 0 0 0 0 0 4.3900 -1.4397 -0.8501 O 0 0 0 0 0 0 1.5741 3.0624 -0.0521 N 0 0 0 0 0 0 0.3680 2.4613 0.1094 C 0 0 0 0 0 0 0.4058 1.1273 0.0084 N 0 0 0 0 0 0 -1.1103 3.3761 0.4156 S 0 0 0 0 0 0 -2.2778 2.0076 0.6691 C 0 0 0 0 0 0 -3.6862 2.5216 0.9954 C 0 0 0 0 0 0 -4.6891 1.3817 1.2138 C 0 0 0 0 0 0 -5.9582 1.9255 1.5099 O 0 0 0 0 0 0 1.8533 4.4959 -0.0006 C 0 0 0 0 0 0 1.9697 5.0083 1.4336 C 0 0 0 0 0 0 2.9090 4.4118 2.3057 C 0 0 0 0 0 0 3.0380 4.8533 3.6360 C 0 0 0 0 0 0 2.2309 5.9038 4.1082 C 0 0 0 0 0 0 1.3031 6.5148 3.2446 C 0 0 0 0 0 0 1.1707 6.0787 1.9116 C 0 0 0 0 0 0 0.0307 6.8935 0.8997 Cl 0 0 0 0 0 0 1.7379 -2.1453 -1.3517 H 0 0 0 0 0 0 2.0446 -2.2789 0.3817 H 0 0 0 0 0 0 0.5982 -1.4609 -0.1980 H 0 0 0 0 0 0 -2.3027 1.3931 -0.2317 H 0 0 0 0 0 0 -1.9114 1.3780 1.4809 H 0 0 0 0 0 0 -3.6457 3.1478 1.8877 H 0 0 0 0 0 0 -4.0346 3.1636 0.1852 H 0 0 0 0 0 0 -4.7619 0.7583 0.3213 H 0 0 0 0 0 0 -4.3690 0.7412 2.0371 H 0 0 0 0 0 0 -6.5759 1.2213 1.6423 H 0 0 0 0 0 0 2.7729 4.7230 -0.5358 H 0 0 0 0 0 0 1.0708 5.0078 -0.5580 H 0 0 0 0 0 0 3.5431 3.6104 1.9582 H 0 0 0 0 0 0 3.7583 4.3875 4.2935 H 0 0 0 0 0 0 2.3268 6.2459 5.1285 H 0 0 0 0 0 0 0.6888 7.3277 3.6033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 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 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC04136483 > -31.9352 > 9.52018e-05 > 1 > ZINC04136483-864 $$$$ ZINC04136483 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.5072 -1.8801 -1.2388 C 0 0 0 0 0 0 3.0360 -0.5616 -0.8721 N 0 0 0 0 0 0 2.1739 0.5583 -0.7361 C 0 0 0 0 0 0 2.6565 1.7747 -0.4049 C 0 0 0 0 0 0 4.1212 1.9458 -0.1643 C 0 0 0 0 0 0 4.6122 3.0180 0.1646 O 0 0 0 0 0 0 4.8375 0.8194 -0.3288 N 0 0 0 0 0 0 5.8326 0.8960 -0.1804 H 0 0 0 0 0 0 4.3806 -0.4105 -0.6670 C 0 0 0 0 0 0 5.1631 -1.3444 -0.7769 O 0 0 0 0 0 0 1.6076 2.6601 -0.3634 N 0 0 0 0 0 0 0.4868 1.9619 -0.6536 C 0 0 0 0 0 0 -1.1570 2.5768 -0.7484 S 0 0 0 0 0 0 -1.8428 2.4198 0.9271 C 0 0 0 0 0 0 -3.1518 3.2057 1.0713 C 0 0 0 0 0 0 -3.7156 3.1715 2.4981 C 0 0 0 0 0 0 -4.9149 3.9115 2.5230 O 0 0 0 0 0 0 1.6194 4.1122 -0.0867 C 0 0 0 0 0 0 1.1356 4.4362 1.3227 C 0 0 0 0 0 0 1.7613 3.8158 2.4279 C 0 0 0 0 0 0 1.3261 4.0815 3.7402 C 0 0 0 0 0 0 0.2645 4.9777 3.9609 C 0 0 0 0 0 0 -0.3518 5.6161 2.8690 C 0 0 0 0 0 0 0.0814 5.3580 1.5541 C 0 0 0 0 0 0 -0.7120 6.1768 0.2569 Cl 0 0 0 0 0 0 2.9463 -2.2198 -2.1793 H 0 0 0 0 0 0 2.7584 -2.6200 -0.4757 H 0 0 0 0 0 0 1.4248 -1.8914 -1.3599 H 0 0 0 0 0 0 -2.0096 1.3656 1.1492 H 0 0 0 0 0 0 -1.1130 2.7834 1.6495 H 0 0 0 0 0 0 -2.9860 4.2442 0.7800 H 0 0 0 0 0 0 -3.8941 2.8108 0.3759 H 0 0 0 0 0 0 -3.9162 2.1466 2.8140 H 0 0 0 0 0 0 -3.0073 3.6056 3.2057 H 0 0 0 0 0 0 -5.2798 3.9050 3.3971 H 0 0 0 0 0 0 2.6276 4.5045 -0.2149 H 0 0 0 0 0 0 1.0193 4.5966 -0.8564 H 0 0 0 0 0 0 2.5917 3.1428 2.2803 H 0 0 0 0 0 0 1.8140 3.6102 4.5824 H 0 0 0 0 0 0 -0.0666 5.1912 4.9677 H 0 0 0 0 0 0 -1.1581 6.3160 3.0387 H 0 0 0 0 0 0 0.8198 0.6814 -0.8924 N 0 3 0 0 0 0 0.1575 -0.0364 -1.1589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 42 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC04136483 > -15.7579 > 0.000133278 > 1 > ZINC04136483-865 $$$$ ZINC04155435 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.4691 1.7577 0.4362 C 0 0 0 0 0 0 -0.1208 1.1250 0.1681 C 0 0 0 0 0 0 0.0842 0.0973 -0.6665 C 0 0 0 0 0 0 1.4108 -0.4403 -0.8387 C 0 0 0 0 0 0 2.4603 0.1422 -0.1863 C 0 0 0 0 0 0 2.2173 1.3230 0.7324 C 0 0 0 0 0 0 3.0854 1.9791 1.3077 O 0 0 0 0 0 0 0.9057 1.7153 0.8654 O 0 0 0 0 0 0 3.8598 -0.3698 -0.1805 C 0 0 0 0 0 0 4.1634 -1.2028 -1.1243 N 0 0 0 0 0 0 5.4162 -1.6971 -1.2974 N 0 0 0 0 0 0 5.7323 -2.6030 -2.2329 C 0 0 0 0 0 0 4.9124 -3.0797 -3.0160 O 0 0 0 0 0 0 7.1776 -3.0096 -2.2472 C 0 0 0 0 0 0 7.7731 -3.4514 -1.0437 C 0 0 0 0 0 0 9.1155 -3.8641 -1.0187 C 0 0 0 0 0 0 9.8764 -3.8416 -2.1988 C 0 0 0 0 0 0 9.2942 -3.4072 -3.4041 C 0 0 0 0 0 0 7.9393 -2.9875 -3.4458 C 0 0 0 0 0 0 7.3385 -2.5242 -4.5979 O 0 0 0 0 0 0 8.0090 -2.7028 -5.8370 C 0 0 0 0 0 0 9.8251 -4.3952 0.4598 Cl 0 0 0 0 0 0 4.9541 0.0014 0.8201 C 0 0 0 0 0 0 1.5124 -1.5149 -1.6407 O 0 0 0 0 0 0 -1.3850 2.5522 1.1784 H 0 0 0 0 0 0 -1.8755 2.1869 -0.4799 H 0 0 0 0 0 0 -2.1711 1.0125 0.8108 H 0 0 0 0 0 0 -0.7478 -0.3376 -1.2031 H 0 0 0 0 0 0 6.1378 -1.3253 -0.7002 H 0 0 0 0 0 0 7.1955 -3.4964 -0.1318 H 0 0 0 0 0 0 10.9089 -4.1584 -2.1792 H 0 0 0 0 0 0 9.9157 -3.3986 -4.2861 H 0 0 0 0 0 0 8.9101 -2.0913 -5.8938 H 0 0 0 0 0 0 8.2679 -3.7491 -6.0056 H 0 0 0 0 0 0 7.3501 -2.3926 -6.6479 H 0 0 0 0 0 0 5.7366 -0.7470 0.9315 H 0 0 0 0 0 0 5.4244 0.9471 0.5487 H 0 0 0 0 0 0 4.5472 0.0984 1.8263 H 0 0 0 0 0 0 2.4345 -1.7206 -1.7523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 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 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 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 30 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC04155435 > 38.3413 > 8.38275e-05 > 1 > ZINC04155435-866 $$$$ ZINC04170650 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.8033 3.6626 2.0311 H 0 0 0 0 0 0 5.8264 3.6873 1.7664 N 0 0 0 0 0 0 5.5761 4.8343 1.2220 C 0 0 0 0 0 0 4.2780 5.2747 0.7056 C 0 0 0 0 0 0 3.2321 4.4081 0.8249 C 0 0 0 0 0 0 1.7929 4.5545 0.5333 C 0 0 0 0 0 0 0.9812 5.6259 0.8032 C 0 0 0 0 0 0 -0.2983 5.3141 0.3680 N 0 0 0 0 0 0 -1.0792 5.9476 0.4422 H 0 0 0 0 0 0 -0.3402 4.0432 -0.1755 C 0 0 0 0 0 0 0.9884 3.5336 -0.0763 C 0 0 0 0 0 0 1.2213 2.2268 -0.5647 C 0 0 0 0 0 0 0.1780 1.4621 -1.1279 C 0 0 0 0 0 0 -1.1244 1.9916 -1.2147 C 0 0 0 0 0 0 -1.3864 3.2893 -0.7363 C 0 0 0 0 0 0 4.1540 6.6150 0.0602 C 0 0 0 0 0 0 3.1335 6.9986 -0.5057 O 0 0 0 0 0 0 5.2623 7.4725 0.0702 N 0 0 0 0 0 0 6.3869 7.0504 0.5527 C 0 0 0 0 0 0 6.5868 5.7854 1.0951 N 0 0 0 0 0 0 7.8235 5.5114 1.5324 N 0 0 0 0 0 0 8.6293 6.4955 1.3756 C 0 0 0 0 0 0 7.9423 7.9504 0.6463 S 0 0 0 0 0 0 10.0844 6.4855 1.7619 C 0 0 0 0 0 0 10.9549 5.6242 0.8169 C 0 0 0 0 0 0 11.0392 6.1988 -0.6099 C 0 0 0 0 0 0 12.3660 5.4426 1.3980 C 0 0 0 0 0 0 3.4299 3.4523 1.2899 H 0 0 0 0 0 0 1.2113 6.5777 1.2622 H 0 0 0 0 0 0 2.2181 1.8171 -0.5028 H 0 0 0 0 0 0 0.3797 0.4655 -1.4955 H 0 0 0 0 0 0 -1.9201 1.4016 -1.6479 H 0 0 0 0 0 0 -2.3825 3.6989 -0.8000 H 0 0 0 0 0 0 10.4685 7.5058 1.7959 H 0 0 0 0 0 0 10.1660 6.1043 2.7807 H 0 0 0 0 0 0 10.5088 4.6297 0.7500 H 0 0 0 0 0 0 11.6748 5.5799 -1.2444 H 0 0 0 0 0 0 10.0608 6.2424 -1.0894 H 0 0 0 0 0 0 11.4557 7.2067 -0.6107 H 0 0 0 0 0 0 12.3319 4.9808 2.3855 H 0 0 0 0 0 0 12.9751 4.7992 0.7618 H 0 0 0 0 0 0 12.8842 6.3973 1.4955 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 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 34 1 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC04170650 > 42.5319 > 9.0407e-05 > 1 > ZINC04170650-867 $$$$ ZINC04176095 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.5357 1.5428 -0.1643 C 0 0 0 0 0 0 0.0765 1.0864 0.0143 C 0 0 0 0 0 0 -0.7555 1.4502 -1.2270 C 0 0 0 0 0 0 -0.5729 1.6432 1.3022 C 0 0 0 0 0 0 -0.0284 1.0220 2.5794 C 0 0 0 0 0 0 0.9584 1.6858 3.1809 N 0 0 0 0 0 0 1.5312 1.1807 4.3089 C 0 0 0 0 0 0 1.0558 -0.0567 4.8163 C 0 0 0 0 0 0 0.0040 -0.6399 4.0611 C 0 0 0 0 0 0 -0.5686 -0.1416 2.9310 N 0 0 0 0 0 0 -0.2976 -1.8180 4.7297 N 0 0 0 0 0 0 0.5534 -1.8782 5.7784 C 0 0 0 0 0 0 1.3905 -0.8589 5.9049 N 0 0 0 0 0 0 0.5384 -2.9364 6.6222 O 0 0 0 0 0 0 -1.2512 -2.8280 4.4472 C 0 0 0 0 0 0 -1.2729 -3.4226 3.1665 C 0 0 0 0 0 0 -2.2250 -4.4144 2.8601 C 0 0 0 0 0 0 -3.1648 -4.8131 3.8304 C 0 0 0 0 0 0 -3.1558 -4.2167 5.1056 C 0 0 0 0 0 0 -2.2054 -3.2239 5.4128 C 0 0 0 0 0 0 -4.3125 -4.6998 6.2904 Cl 0 0 0 0 0 0 2.6434 1.9780 4.9376 C 0 0 0 0 0 0 3.2483 1.6521 5.9526 O 0 0 0 0 0 0 2.9259 3.0972 4.2820 N 0 0 0 0 0 0 2.1589 1.2185 0.6696 H 0 0 0 0 0 0 1.9711 1.1251 -1.0726 H 0 0 0 0 0 0 1.6083 2.6288 -0.2294 H 0 0 0 0 0 0 0.0713 -0.0024 0.0909 H 0 0 0 0 0 0 -0.3252 1.0178 -2.1310 H 0 0 0 0 0 0 -1.7761 1.0750 -1.1427 H 0 0 0 0 0 0 -0.8088 2.5303 -1.3685 H 0 0 0 0 0 0 -0.4626 2.7275 1.3444 H 0 0 0 0 0 0 -1.6479 1.4575 1.2813 H 0 0 0 0 0 0 1.2277 -2.7740 7.2484 H 0 0 0 0 0 0 -0.5623 -3.1155 2.4119 H 0 0 0 0 0 0 -2.2363 -4.8665 1.8791 H 0 0 0 0 0 0 -3.8964 -5.5732 3.5976 H 0 0 0 0 0 0 -2.2109 -2.7732 6.3943 H 0 0 0 0 0 0 2.3482 3.2415 3.4625 H 0 0 0 0 0 0 3.6467 3.7206 4.5964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC04176095 > -57.6644 > 9.83353e-05 > 1 > ZINC04176095-868 $$$$ ZINC04176890 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 9.9555 -6.8876 4.9800 C 0 0 0 0 0 0 10.4162 -6.0801 3.7714 C 0 0 0 0 0 0 11.5165 -6.3290 3.2813 O 0 0 0 0 0 0 9.4987 -5.0273 3.2476 C 0 0 0 0 0 0 9.8969 -4.2610 2.1294 C 0 0 0 0 0 0 9.0544 -3.2594 1.6084 C 0 0 0 0 0 0 7.7925 -3.0092 2.1883 C 0 0 0 0 0 0 7.3972 -3.7640 3.3181 C 0 0 0 0 0 0 8.2399 -4.7663 3.8394 C 0 0 0 0 0 0 6.9142 -1.9272 1.6231 C 0 0 0 0 0 0 7.4110 -0.9527 1.0607 O 0 0 0 0 0 0 5.5974 -2.1566 1.7530 N 0 0 0 0 0 0 4.5331 -1.4095 1.3494 C 0 0 0 0 0 0 3.2333 -1.5372 1.8038 C 0 0 0 0 0 0 2.2925 -0.6829 1.1138 C 0 0 0 0 0 0 2.9187 0.1405 0.2018 C 0 0 0 0 0 0 4.6300 -0.1509 0.1423 S 0 0 0 0 0 0 2.3439 1.2083 -0.6790 C 0 0 0 0 0 0 1.1987 1.9901 -0.0240 C 0 0 0 0 0 0 -0.1487 1.2508 -0.0702 C 0 0 0 0 0 0 -0.0599 -0.2697 0.1522 C 0 0 0 0 0 0 0.7958 -0.6877 1.3587 C 0 0 0 0 0 0 2.8842 -2.5083 2.8942 C 0 0 0 0 0 0 3.4204 -3.6055 3.0198 O 0 0 0 0 0 0 2.0293 -2.0661 3.8080 N 0 0 0 0 0 0 9.0327 -7.4196 4.7513 H 0 0 0 0 0 0 10.7158 -7.6193 5.2524 H 0 0 0 0 0 0 9.7891 -6.2311 5.8334 H 0 0 0 0 0 0 10.8575 -4.4372 1.6645 H 0 0 0 0 0 0 9.3780 -2.6786 0.7553 H 0 0 0 0 0 0 6.4482 -3.5800 3.8020 H 0 0 0 0 0 0 7.9006 -5.3232 4.7002 H 0 0 0 0 0 0 5.3589 -3.0081 2.2432 H 0 0 0 0 0 0 3.1367 1.9144 -0.9303 H 0 0 0 0 0 0 2.0237 0.7799 -1.6294 H 0 0 0 0 0 0 1.0774 2.9458 -0.5356 H 0 0 0 0 0 0 1.4683 2.2380 1.0036 H 0 0 0 0 0 0 -0.6197 1.4257 -1.0385 H 0 0 0 0 0 0 -0.8177 1.6945 0.6682 H 0 0 0 0 0 0 -1.0761 -0.6376 0.2996 H 0 0 0 0 0 0 0.3005 -0.7736 -0.7460 H 0 0 0 0 0 0 0.5477 -0.0591 2.2141 H 0 0 0 0 0 0 0.4772 -1.6962 1.6238 H 0 0 0 0 0 0 1.6700 -1.1288 3.7352 H 0 0 0 0 0 0 1.8039 -2.6684 4.5827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 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 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC04176890 > 7.02226 > 5.35316e-05 > 1 > ZINC04176890-869 $$$$ ZINC04177545 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.9599 1.4256 -1.0371 C 0 0 0 0 0 0 0.9832 2.7542 -1.5051 C 0 0 0 0 0 0 -0.1623 3.5651 -1.3812 C 0 0 0 0 0 0 -1.3343 3.0526 -0.7903 C 0 0 0 0 0 0 -1.3517 1.7257 -0.3265 C 0 0 0 0 0 0 -0.2099 0.9083 -0.4470 C 0 0 0 0 0 0 -2.5930 1.2505 0.2575 C 0 0 0 0 0 0 -3.6914 2.0339 0.3315 C 0 0 0 0 0 0 -3.6680 3.4510 -0.1859 C 0 0 0 0 0 0 -4.6773 4.2299 -0.1950 N 0 0 0 0 0 0 -4.5567 5.4973 -0.7161 C 0 0 0 0 0 0 -4.3228 5.9381 -2.0043 C 0 0 0 0 0 0 -4.2778 7.3685 -2.1212 C 0 0 0 0 0 0 -4.4900 7.9896 -0.9167 C 0 0 0 0 0 0 -4.7505 6.8486 0.3700 S 0 0 0 0 0 0 -4.5078 9.4646 -0.6863 C 0 0 0 0 0 0 -3.8774 10.2303 -1.8623 C 0 0 0 0 0 0 -4.3444 9.6646 -3.2174 C 0 0 0 0 0 0 -4.0112 8.1656 -3.3771 C 0 0 0 0 0 0 -4.1283 5.1363 -3.1693 C 0 0 0 0 0 0 -3.9557 4.4938 -4.1176 N 0 0 0 0 0 0 -2.4366 3.8694 -0.6772 O 0 0 0 0 0 0 -4.9094 1.4774 0.9299 C 0 0 0 0 0 0 -5.6641 2.0423 1.7119 O 0 0 0 0 0 0 -5.1681 0.2160 0.5817 N 0 0 0 0 0 0 1.8387 0.8038 -1.1322 H 0 0 0 0 0 0 1.8792 3.1526 -1.9593 H 0 0 0 0 0 0 -0.1445 4.5840 -1.7397 H 0 0 0 0 0 0 -0.2247 -0.1116 -0.0911 H 0 0 0 0 0 0 -2.5908 0.2450 0.6519 H 0 0 0 0 0 0 -5.5418 9.7858 -0.5554 H 0 0 0 0 0 0 -3.9897 9.7090 0.2418 H 0 0 0 0 0 0 -4.1041 11.2941 -1.7844 H 0 0 0 0 0 0 -2.7917 10.1413 -1.8046 H 0 0 0 0 0 0 -5.4256 9.7933 -3.2859 H 0 0 0 0 0 0 -3.9169 10.2341 -4.0433 H 0 0 0 0 0 0 -4.5745 7.7647 -4.2208 H 0 0 0 0 0 0 -2.9584 8.0656 -3.6438 H 0 0 0 0 0 0 -4.5965 -0.2610 -0.0947 H 0 0 0 0 0 0 -5.9997 -0.2040 0.9660 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 3 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC04177545 > 36.6032 > 0.000158524 > 1 > ZINC04177545-870 $$$$ ZINC04193507 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.4660 7.1953 0.6438 C 0 0 0 0 0 0 0.7219 5.7195 0.4194 C 0 0 0 0 0 0 2.0350 5.2184 0.3666 C 0 0 0 0 0 0 2.2195 3.8456 0.1637 C 0 0 0 0 0 0 3.6000 3.3816 0.1501 C 0 0 0 0 0 0 4.6679 4.1931 0.3597 C 0 0 0 0 0 0 4.4165 5.6743 0.6208 C 0 0 0 0 0 0 5.3215 6.5347 0.8957 N 0 0 0 0 0 0 4.9849 7.8722 1.1315 C 0 0 0 0 0 0 5.5834 8.8713 0.3393 C 0 0 0 0 0 0 5.2757 10.2273 0.5552 C 0 0 0 0 0 0 4.3730 10.5976 1.5705 C 0 0 0 0 0 0 3.7747 9.6084 2.3893 C 0 0 0 0 0 0 4.0978 8.2552 2.1659 C 0 0 0 0 0 0 2.8828 9.8762 3.4050 O 0 0 0 0 0 0 2.5447 11.2316 3.6594 C 0 0 0 0 0 0 3.0958 6.0773 0.5030 O 0 0 0 0 0 0 6.0345 3.5887 0.3660 C 0 0 0 0 0 0 6.4072 2.0296 -0.0993 S 0 0 0 0 0 0 7.0502 4.3625 0.7853 N 0 0 0 0 0 0 1.0902 3.0068 0.0110 C 0 0 0 0 0 0 -0.1827 3.6183 0.0763 C 0 0 0 0 0 0 -0.3655 4.9403 0.2780 N 0 0 0 0 0 0 1.2449 1.5051 -0.2114 C 0 0 0 0 0 0 0.0284 0.8015 -0.3544 O 0 0 0 0 0 0 0.9088 7.5148 1.5873 H 0 0 0 0 0 0 0.9138 7.7800 -0.1594 H 0 0 0 0 0 0 -0.6016 7.4147 0.6746 H 0 0 0 0 0 0 3.7199 2.3261 -0.0224 H 0 0 0 0 0 0 6.2770 8.5993 -0.4434 H 0 0 0 0 0 0 5.7337 10.9864 -0.0617 H 0 0 0 0 0 0 4.1599 11.6471 1.7029 H 0 0 0 0 0 0 3.6461 7.5044 2.7976 H 0 0 0 0 0 0 3.4219 11.8149 3.9425 H 0 0 0 0 0 0 2.0669 11.6924 2.7939 H 0 0 0 0 0 0 1.8381 11.2764 4.4881 H 0 0 0 0 0 0 6.8536 5.3295 1.0332 H 0 0 0 0 0 0 7.9827 3.9800 0.7984 H 0 0 0 0 0 0 -1.0900 3.0426 -0.0306 H 0 0 0 0 0 0 1.7917 1.0759 0.6295 H 0 0 0 0 0 0 1.8434 1.3389 -1.1084 H 0 0 0 0 0 0 0.2167 -0.1162 -0.4911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 23 2 0 0 0 2 3 1 0 0 0 3 17 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 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 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04193507 > 0.488778 > 8.57168e-05 > 1 > ZINC04193507-871 $$$$ ZINC04194502 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.1703 -1.3778 12.8242 C 0 0 0 0 0 0 -1.2306 -0.7556 11.5531 O 0 0 0 0 0 0 -2.2241 0.1147 11.2941 C 0 0 0 0 0 0 -3.0988 0.4064 12.1117 O 0 0 0 0 0 0 -2.1564 0.6869 9.9177 C 0 0 0 0 0 0 -3.1349 1.6207 9.5091 C 0 0 0 0 0 0 -3.0993 2.1788 8.2160 C 0 0 0 0 0 0 -2.0906 1.8084 7.3012 C 0 0 0 0 0 0 -1.0998 0.8852 7.7120 C 0 0 0 0 0 0 -1.1358 0.3268 9.0055 C 0 0 0 0 0 0 -2.0645 2.4261 5.9304 C 0 0 0 0 0 0 -2.5220 3.5532 5.7470 O 0 0 0 0 0 0 -1.5586 1.6321 4.9727 N 0 0 0 0 0 0 -1.3960 1.8598 3.6404 C 0 0 0 0 0 0 -0.5845 1.1297 2.7880 C 0 0 0 0 0 0 -0.6886 1.5474 1.4118 C 0 0 0 0 0 0 -1.5324 2.6164 1.2532 C 0 0 0 0 0 0 -2.2322 3.1220 2.7568 S 0 0 0 0 0 0 -1.8689 3.2920 -0.0358 C 0 0 0 0 0 0 -0.9132 2.8791 -1.1675 C 0 0 0 0 0 0 -0.6144 1.3692 -1.1263 C 0 0 0 0 0 0 0.0082 0.9374 0.2175 C 0 0 0 0 0 0 0.2730 0.0024 3.2834 C 0 0 0 0 0 0 -0.0434 -0.7256 4.2196 O 0 0 0 0 0 0 1.4689 -0.1062 2.7190 N 0 0 0 0 0 0 -2.0714 -1.9626 13.0134 H 0 0 0 0 0 0 -0.3125 -2.0484 12.8697 H 0 0 0 0 0 0 -1.0652 -0.6346 13.6157 H 0 0 0 0 0 0 -3.9206 1.9171 10.1904 H 0 0 0 0 0 0 -3.8530 2.8966 7.9221 H 0 0 0 0 0 0 -0.2982 0.5988 7.0458 H 0 0 0 0 0 0 -0.3670 -0.3783 9.2874 H 0 0 0 0 0 0 -1.2284 0.7324 5.2955 H 0 0 0 0 0 0 -1.8563 4.3753 0.0905 H 0 0 0 0 0 0 -2.8907 3.0278 -0.3105 H 0 0 0 0 0 0 0.0262 3.4223 -1.0559 H 0 0 0 0 0 0 -1.3248 3.1715 -2.1342 H 0 0 0 0 0 0 0.0364 1.0817 -1.9526 H 0 0 0 0 0 0 -1.5512 0.8292 -1.2724 H 0 0 0 0 0 0 -0.0022 -0.1517 0.2782 H 0 0 0 0 0 0 1.0561 1.2375 0.2194 H 0 0 0 0 0 0 1.7451 0.5564 2.0143 H 0 0 0 0 0 0 2.0911 -0.8226 3.0558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC04194502 > -1.20279 > 4.02347e-05 > 1 > ZINC04194502-872 $$$$ ZINC04194673 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.4198 -0.6391 0.5224 C 0 0 0 0 0 0 0.1380 -0.0666 0.4063 C 0 0 0 0 0 0 -0.0055 1.3054 0.1290 C 0 0 0 0 0 0 1.1495 2.1095 -0.0540 C 0 0 0 0 0 0 2.4279 1.5349 0.0746 C 0 0 0 0 0 0 2.5773 0.1580 0.3497 C 0 0 0 0 0 0 3.9554 -0.4243 0.4890 C 0 0 0 0 0 0 4.8863 0.2709 0.8921 O 0 0 0 0 0 0 4.0594 -1.7064 0.1033 N 0 0 0 0 0 0 5.1467 -2.5260 0.0806 C 0 0 0 0 0 0 5.1218 -3.9074 0.0248 C 0 0 0 0 0 0 6.4329 -4.5063 -0.1046 C 0 0 0 0 0 0 7.4348 -3.5590 -0.0544 C 0 0 0 0 0 0 6.7943 -1.9494 0.0723 S 0 0 0 0 0 0 8.9216 -3.7276 -0.1502 C 0 0 0 0 0 0 9.3554 -4.7965 -1.1599 C 0 0 0 0 0 0 9.2559 -6.2289 -0.6101 C 0 0 0 0 0 0 8.0164 -6.5011 0.2609 C 0 0 0 0 0 0 6.6984 -5.9834 -0.3377 C 0 0 0 0 0 0 3.8186 -4.6486 0.0580 C 0 0 0 0 0 0 2.8242 -4.2914 -0.5659 O 0 0 0 0 0 0 3.7519 -5.6591 0.9148 N 0 0 0 0 0 0 1.0482 3.4503 -0.3472 O 0 0 0 0 0 0 -0.2376 3.8569 -0.8008 C 0 0 0 0 0 0 -1.3169 3.2582 0.1145 C 0 0 0 0 0 0 -1.2713 1.8377 0.0375 O 0 0 0 0 0 0 1.4985 -1.6913 0.7558 H 0 0 0 0 0 0 -0.7419 -0.6779 0.5424 H 0 0 0 0 0 0 3.3037 2.1565 -0.0492 H 0 0 0 0 0 0 3.1950 -2.1338 -0.2000 H 0 0 0 0 0 0 9.3603 -2.7766 -0.4553 H 0 0 0 0 0 0 9.3400 -3.9371 0.8348 H 0 0 0 0 0 0 8.7705 -4.6918 -2.0751 H 0 0 0 0 0 0 10.3915 -4.6175 -1.4503 H 0 0 0 0 0 0 9.2776 -6.9263 -1.4487 H 0 0 0 0 0 0 10.1453 -6.4498 -0.0185 H 0 0 0 0 0 0 7.9430 -7.5816 0.3904 H 0 0 0 0 0 0 8.1501 -6.0974 1.2656 H 0 0 0 0 0 0 6.6771 -6.1959 -1.4074 H 0 0 0 0 0 0 5.9081 -6.5991 0.0806 H 0 0 0 0 0 0 4.5520 -5.8749 1.4870 H 0 0 0 0 0 0 2.8781 -6.1508 1.0068 H 0 0 0 0 0 0 -0.2884 4.9457 -0.7874 H 0 0 0 0 0 0 -0.3842 3.5384 -1.8339 H 0 0 0 0 0 0 -1.1708 3.5784 1.1472 H 0 0 0 0 0 0 -2.3065 3.5968 -0.1924 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 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 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC04194673 > 5.76757 > 6.36066e-05 > 1 > ZINC04194673-873 $$$$ ZINC04225278 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 0.3363 5.9117 0.6333 C 0 0 0 0 0 0 0.2529 4.4156 0.4092 C 0 0 0 0 0 0 -0.9978 3.8052 0.1725 C 0 0 0 0 0 0 -1.0807 2.4146 -0.0410 C 0 0 0 0 0 0 0.0908 1.6336 -0.0187 C 0 0 0 0 0 0 0.0849 0.1861 -0.2339 C 0 0 0 0 0 0 1.2202 -0.5482 -0.2167 C 0 0 0 0 0 0 2.5209 0.0951 0.0389 C 0 0 0 0 0 0 3.5905 -0.5060 0.0878 O 0 0 0 0 0 0 2.4976 1.4279 0.2305 N 0 0 0 0 0 0 3.3873 1.8676 0.3985 H 0 0 0 0 0 0 1.3387 2.2410 0.2150 C 0 0 0 0 0 0 1.4256 3.6311 0.4289 C 0 0 0 0 0 0 1.1930 -2.0530 -0.4353 C 0 0 0 0 0 0 1.5047 -2.4236 -1.8921 C 0 0 0 0 0 0 1.5225 -3.8750 -2.0640 N 0 0 0 0 0 0 1.5631 -4.5150 -3.2598 C 0 0 0 0 0 0 1.5654 -3.7406 -4.7420 S 0 0 0 0 0 0 1.6018 -5.8544 -3.0147 N 0 0 0 0 0 0 1.6565 -6.9982 -3.9461 C 0 0 0 0 0 0 2.9491 -6.9966 -4.7905 C 0 0 0 0 0 0 1.6809 -8.2567 -3.0586 C 0 0 0 0 0 0 0.3992 -7.0798 -4.8386 C 0 0 0 0 0 0 0.4866 6.4265 -0.3159 H 0 0 0 0 0 0 -0.5801 6.2901 1.0875 H 0 0 0 0 0 0 1.1660 6.1618 1.2952 H 0 0 0 0 0 0 -1.8994 4.4008 0.1516 H 0 0 0 0 0 0 -2.0409 1.9545 -0.2228 H 0 0 0 0 0 0 -0.8685 -0.2862 -0.4168 H 0 0 0 0 0 0 2.3839 4.0974 0.6059 H 0 0 0 0 0 0 1.9067 -2.5254 0.2421 H 0 0 0 0 0 0 0.2098 -2.4358 -0.1594 H 0 0 0 0 0 0 0.7566 -1.9746 -2.5479 H 0 0 0 0 0 0 2.4754 -2.0211 -2.1882 H 0 0 0 0 0 0 1.5447 -4.4214 -1.2196 H 0 0 0 0 0 0 1.5985 -6.1268 -2.0465 H 0 0 0 0 0 0 3.8361 -6.8843 -4.1663 H 0 0 0 0 0 0 3.0568 -7.9279 -5.3473 H 0 0 0 0 0 0 2.9656 -6.1957 -5.5283 H 0 0 0 0 0 0 0.7898 -8.3268 -2.4331 H 0 0 0 0 0 0 1.7220 -9.1659 -3.6603 H 0 0 0 0 0 0 2.5508 -8.2692 -2.4003 H 0 0 0 0 0 0 0.3585 -6.2807 -5.5774 H 0 0 0 0 0 0 0.3739 -8.0154 -5.3981 H 0 0 0 0 0 0 -0.5161 -7.0267 -4.2484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 13 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 28 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC04225278 > -5.36459 > 5.58601e-05 > 1 > ZINC04225278-874 $$$$ ZINC04225278 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 0.2872 5.8675 0.6848 C 0 0 0 0 0 0 0.2245 4.3701 0.4637 C 0 0 0 0 0 0 -1.0204 3.7254 0.3292 C 0 0 0 0 0 0 -1.0735 2.3345 0.1202 C 0 0 0 0 0 0 0.1212 1.5886 0.0441 C 0 0 0 0 0 0 0.0808 0.1975 -0.1625 C 0 0 0 0 0 0 1.2921 -0.5183 -0.2331 C 0 0 0 0 0 0 2.4974 0.2030 -0.1008 C 0 0 0 0 0 0 3.6876 -0.4469 -0.1882 O 0 0 0 0 0 0 2.5384 1.5287 0.1011 N 0 0 0 0 0 0 3.6019 -1.2824 -0.6124 H 0 0 0 0 0 0 1.3843 2.2215 0.1743 C 0 0 0 0 0 0 1.4122 3.6148 0.3837 C 0 0 0 0 0 0 1.2708 -2.0231 -0.4351 C 0 0 0 0 0 0 1.4178 -2.4090 -1.9123 C 0 0 0 0 0 0 1.4107 -3.8619 -2.0673 N 0 0 0 0 0 0 1.6037 -4.5131 -3.2420 C 0 0 0 0 0 0 1.8909 -3.7471 -4.6995 S 0 0 0 0 0 0 1.5192 -5.8510 -3.0000 N 0 0 0 0 0 0 1.6513 -6.9999 -3.9176 C 0 0 0 0 0 0 3.0599 -7.0824 -4.5445 C 0 0 0 0 0 0 1.4553 -8.2539 -3.0452 C 0 0 0 0 0 0 0.5505 -7.0070 -5.0002 C 0 0 0 0 0 0 0.3282 6.3879 -0.2725 H 0 0 0 0 0 0 -0.5896 6.2187 1.2295 H 0 0 0 0 0 0 1.1712 6.1402 1.2620 H 0 0 0 0 0 0 -1.9384 4.2954 0.3845 H 0 0 0 0 0 0 -2.0318 1.8475 0.0179 H 0 0 0 0 0 0 -0.8661 -0.3109 -0.2633 H 0 0 0 0 0 0 2.3748 4.0929 0.4797 H 0 0 0 0 0 0 2.0607 -2.4783 0.1643 H 0 0 0 0 0 0 0.3329 -2.4168 -0.0403 H 0 0 0 0 0 0 0.6013 -1.9793 -2.4959 H 0 0 0 0 0 0 2.3462 -2.0022 -2.3169 H 0 0 0 0 0 0 1.2302 -4.4035 -1.2385 H 0 0 0 0 0 0 1.3383 -6.1219 -2.0484 H 0 0 0 0 0 0 3.8414 -7.0241 -3.7863 H 0 0 0 0 0 0 3.1966 -8.0208 -5.0828 H 0 0 0 0 0 0 3.2443 -6.2874 -5.2658 H 0 0 0 0 0 0 0.4728 -8.2667 -2.5711 H 0 0 0 0 0 0 1.5357 -9.1662 -3.6384 H 0 0 0 0 0 0 2.2062 -8.3187 -2.2564 H 0 0 0 0 0 0 0.6779 -6.2105 -5.7319 H 0 0 0 0 0 0 0.5573 -7.9417 -5.5620 H 0 0 0 0 0 0 -0.4427 -6.8953 -4.5642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 13 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 28 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 29 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC04225278 > -44.6819 > 7.59001e-05 > 1 > ZINC04225278-875 $$$$ ZINC04229218 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.7225 7.5927 -2.1958 C 0 0 0 0 0 0 7.7308 8.3432 -2.8599 C 0 0 0 0 0 0 6.3918 7.9035 -2.8611 C 0 0 0 0 0 0 6.0504 6.7096 -2.1947 C 0 0 0 0 0 0 7.0414 5.9586 -1.5304 C 0 0 0 0 0 0 8.3794 6.3989 -1.5298 C 0 0 0 0 0 0 6.6133 4.7305 -0.8605 C 0 0 0 0 0 0 5.3179 4.3462 -0.8872 C 0 0 0 0 0 0 4.2644 5.1239 -1.5811 C 0 0 0 0 0 0 3.0666 4.8610 -1.6638 O 0 0 0 0 0 0 4.7100 6.2455 -2.1813 N 0 0 0 0 0 0 4.0135 6.7927 -2.6603 H 0 0 0 0 0 0 4.8914 3.1181 -0.2164 C 0 0 0 0 0 0 3.7149 2.6047 -0.1381 N 0 0 0 0 0 0 3.5759 1.4399 0.5508 N 0 0 0 0 0 0 2.4114 0.7724 0.7277 C 0 0 0 0 0 0 2.3775 -0.6461 1.5905 S 0 0 0 0 0 0 1.3658 1.4035 0.1340 N 0 0 0 0 0 0 -0.0250 0.9547 0.1243 C 0 0 0 0 0 0 -0.7823 1.5167 1.3446 C 0 0 0 0 0 0 -2.2682 1.1253 1.3116 C 0 0 0 0 0 0 -2.9345 1.5704 0.0001 C 0 0 0 0 0 0 -2.1831 1.0109 -1.2182 C 0 0 0 0 0 0 -0.6977 1.4048 -1.1860 C 0 0 0 0 0 0 9.7481 7.9335 -2.1973 H 0 0 0 0 0 0 7.9979 9.2579 -3.3693 H 0 0 0 0 0 0 5.6389 8.4852 -3.3727 H 0 0 0 0 0 0 9.1432 5.8278 -1.0225 H 0 0 0 0 0 0 7.3689 4.1515 -0.3496 H 0 0 0 0 0 0 5.7287 2.6112 0.2659 H 0 0 0 0 0 0 4.4095 1.0429 0.9609 H 0 0 0 0 0 0 1.5890 2.2649 -0.3483 H 0 0 0 0 0 0 -0.0611 -0.1355 0.1568 H 0 0 0 0 0 0 -0.3302 1.1494 2.2671 H 0 0 0 0 0 0 -0.6933 2.6036 1.3697 H 0 0 0 0 0 0 -2.7876 1.5665 2.1629 H 0 0 0 0 0 0 -2.3606 0.0438 1.4213 H 0 0 0 0 0 0 -2.9548 2.6601 -0.0496 H 0 0 0 0 0 0 -3.9742 1.2416 -0.0198 H 0 0 0 0 0 0 -2.6438 1.3720 -2.1384 H 0 0 0 0 0 0 -2.2714 -0.0763 -1.2351 H 0 0 0 0 0 0 -0.6092 2.4865 -1.2992 H 0 0 0 0 0 0 -0.1835 0.9614 -2.0399 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC04229218 > 4.01857 > 8.24944e-05 > 1 > ZINC04229218-876 $$$$ ZINC04229218 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.6067 7.7650 -1.8489 C 0 0 0 0 0 0 7.7172 8.3641 -2.7599 C 0 0 0 0 0 0 6.4574 7.7804 -2.9961 C 0 0 0 0 0 0 6.0633 6.6011 -2.3360 C 0 0 0 0 0 0 6.9697 6.0085 -1.4208 C 0 0 0 0 0 0 8.2343 6.5854 -1.1772 C 0 0 0 0 0 0 6.5837 4.8300 -0.7555 C 0 0 0 0 0 0 5.3141 4.2689 -1.0077 C 0 0 0 0 0 0 4.4842 4.9370 -1.9465 C 0 0 0 0 0 0 3.2547 4.4511 -2.2670 O 0 0 0 0 0 0 4.8540 6.0632 -2.5815 N 0 0 0 0 0 0 3.0994 3.6499 -1.7888 H 0 0 0 0 0 0 4.9557 3.0337 -0.2815 C 0 0 0 0 0 0 3.7680 2.5408 -0.2718 N 0 0 0 0 0 0 3.5967 1.3850 0.4258 N 0 0 0 0 0 0 2.4227 0.7402 0.6277 C 0 0 0 0 0 0 2.3914 -0.7066 1.4409 S 0 0 0 0 0 0 1.3655 1.4167 0.1092 N 0 0 0 0 0 0 -0.0331 0.9913 0.1435 C 0 0 0 0 0 0 -0.7277 1.5211 1.4145 C 0 0 0 0 0 0 -2.2200 1.1537 1.4319 C 0 0 0 0 0 0 -2.9343 1.6548 0.1668 C 0 0 0 0 0 0 -2.2448 1.1278 -1.1016 C 0 0 0 0 0 0 -0.7532 1.4982 -1.1202 C 0 0 0 0 0 0 9.5750 8.2127 -1.6666 H 0 0 0 0 0 0 7.9990 9.2701 -3.2780 H 0 0 0 0 0 0 5.7704 8.2345 -3.6939 H 0 0 0 0 0 0 8.9225 6.1317 -0.4790 H 0 0 0 0 0 0 7.2610 4.3672 -0.0533 H 0 0 0 0 0 0 5.7515 2.5343 0.2751 H 0 0 0 0 0 0 4.4282 0.9586 0.8126 H 0 0 0 0 0 0 1.5727 2.3015 -0.3258 H 0 0 0 0 0 0 -0.0888 -0.0986 0.1390 H 0 0 0 0 0 0 -0.2436 1.1136 2.3032 H 0 0 0 0 0 0 -0.6203 2.6050 1.4749 H 0 0 0 0 0 0 -2.6955 1.5720 2.3198 H 0 0 0 0 0 0 -2.3258 0.0705 1.5080 H 0 0 0 0 0 0 -2.9401 2.7457 0.1560 H 0 0 0 0 0 0 -3.9790 1.3417 0.1805 H 0 0 0 0 0 0 -2.7390 1.5277 -1.9877 H 0 0 0 0 0 0 -2.3518 0.0432 -1.1523 H 0 0 0 0 0 0 -0.6538 2.5818 -1.2000 H 0 0 0 0 0 0 -0.2848 1.0768 -2.0108 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC04229218 > -27.8845 > 6.5446e-05 > 1 > ZINC04229218-877 $$$$ ZINC04247278 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.3532 1.9349 -7.1966 C 0 0 0 0 0 0 -3.9099 0.6667 -6.7371 O 0 0 0 0 0 0 -3.3070 0.5977 -5.5004 C 0 0 0 0 0 0 -2.8780 -0.6729 -5.0701 C 0 0 0 0 0 0 -2.2509 -0.8384 -3.8200 C 0 0 0 0 0 0 -2.0311 0.2715 -2.9777 C 0 0 0 0 0 0 -2.4742 1.5471 -3.3970 C 0 0 0 0 0 0 -3.1020 1.7110 -4.6481 C 0 0 0 0 0 0 -1.3743 0.0768 -1.6416 C 0 0 0 0 0 0 -1.4747 -0.9822 -1.0256 O 0 0 0 0 0 0 -0.6289 1.0986 -1.2145 N 0 0 0 0 0 0 0.1823 1.1348 -0.0020 C 0 0 1 0 0 0 0.3615 0.1080 0.3242 H 0 0 0 0 0 0 1.5513 1.7021 -0.4179 C 0 0 0 0 0 0 1.6176 2.5886 -1.2736 O 0 0 0 0 0 0 2.6411 1.1935 0.1728 N 0 0 0 0 0 0 3.9093 1.6766 -0.1457 N 0 0 0 0 0 0 -0.5549 1.8860 1.1632 C 0 0 0 0 0 0 -1.8816 1.1581 1.5344 C 0 0 0 0 0 0 -2.6041 1.8710 2.6960 C 0 0 0 0 0 0 -1.6988 1.8789 3.9422 C 0 0 0 0 0 0 -0.3939 2.6265 3.6083 C 0 0 0 0 0 0 0.3290 1.9128 2.4471 C 0 0 0 0 0 0 -0.7141 4.0785 3.1988 C 0 0 0 0 0 0 -1.6247 4.0650 1.9543 C 0 0 0 0 0 0 -2.9346 3.3194 2.2815 C 0 0 0 0 0 0 -0.9001 3.3579 0.7882 C 0 0 0 0 0 0 -5.1128 2.3548 -6.5358 H 0 0 0 0 0 0 -3.5241 2.6377 -7.2887 H 0 0 0 0 0 0 -4.8012 1.8230 -8.1838 H 0 0 0 0 0 0 -3.0357 -1.5310 -5.7070 H 0 0 0 0 0 0 -1.9358 -1.8237 -3.5056 H 0 0 0 0 0 0 -2.3463 2.4103 -2.7602 H 0 0 0 0 0 0 -3.4220 2.7024 -4.9290 H 0 0 0 0 0 0 -0.4874 1.8792 -1.8391 H 0 0 0 0 0 0 2.5596 0.4660 0.8692 H 0 0 0 0 0 0 4.3107 1.0991 -0.8826 H 0 0 0 0 0 0 3.7939 2.6138 -0.5346 H 0 0 0 0 0 0 -2.5588 1.1251 0.6813 H 0 0 0 0 0 0 -1.6837 0.1184 1.7993 H 0 0 0 0 0 0 -3.5294 1.3407 2.9251 H 0 0 0 0 0 0 -1.4824 0.8581 4.2602 H 0 0 0 0 0 0 -2.2087 2.3596 4.7782 H 0 0 0 0 0 0 0.2518 2.6341 4.4874 H 0 0 0 0 0 0 0.5905 0.8973 2.7476 H 0 0 0 0 0 0 1.2708 2.4306 2.2627 H 0 0 0 0 0 0 -1.2035 4.6042 4.0200 H 0 0 0 0 0 0 0.2058 4.6263 2.9893 H 0 0 0 0 0 0 -1.8562 5.0911 1.6657 H 0 0 0 0 0 0 -3.5997 3.3237 1.4169 H 0 0 0 0 0 0 -3.4708 3.8293 3.0831 H 0 0 0 0 0 0 0.0028 3.9153 0.5354 H 0 0 0 0 0 0 -1.5317 3.3889 -0.1001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 27 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 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 M END > ZINC04247278 > 12_R_11_14_18_13 > 16.9104 > 7.70848e-05 > 1 > 12_R_11_14_18_13 > 12_R_11_14_18_13 > ZINC04247278-878 $$$$ ZINC04248907 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.3495 11.9743 -0.7598 C 0 0 0 0 0 0 1.5494 10.5018 -0.3970 C 0 0 0 0 0 0 0.3588 9.7977 -0.7175 O 0 0 0 0 0 0 0.3136 8.4420 -0.4753 C 0 0 0 0 0 0 -0.8832 7.7762 -0.8035 C 0 0 0 0 0 0 -1.0206 6.3909 -0.5910 C 0 0 0 0 0 0 0.0455 5.6399 -0.0536 C 0 0 0 0 0 0 1.2446 6.3055 0.2926 C 0 0 0 0 0 0 1.3800 7.6923 0.0801 C 0 0 0 0 0 0 -0.1271 4.1656 0.1787 C 0 0 0 0 0 0 -1.2226 3.7002 0.4898 O 0 0 0 0 0 0 0.9783 3.4290 0.0039 N 0 0 0 0 0 0 1.0178 2.0391 0.0549 C 0 0 0 0 0 0 1.7992 1.4096 0.9625 C 0 0 0 0 0 0 1.8874 0.0219 1.0295 N 0 0 0 0 0 0 1.1981 -0.6955 0.1947 C 0 0 0 0 0 0 0.3946 -0.0930 -0.7733 N 0 0 0 0 0 0 -0.1126 -0.6706 -1.4219 H 0 0 0 0 0 0 0.2712 1.2389 -0.9307 C 0 0 0 0 0 0 -0.3871 1.6957 -1.8635 O 0 0 0 0 0 0 1.1025 -2.5007 0.0551 S 0 0 0 0 0 0 2.2134 -3.0003 1.3974 C 0 0 0 0 0 0 2.5619 2.0347 1.9262 N 0 0 0 0 0 0 1.1368 12.0878 -1.8230 H 0 0 0 0 0 0 0.5149 12.4022 -0.2041 H 0 0 0 0 0 0 2.2408 12.5584 -0.5309 H 0 0 0 0 0 0 1.7693 10.4132 0.6681 H 0 0 0 0 0 0 2.3938 10.0974 -0.9573 H 0 0 0 0 0 0 -1.7067 8.3369 -1.2212 H 0 0 0 0 0 0 -1.9499 5.8992 -0.8447 H 0 0 0 0 0 0 2.0685 5.7656 0.7347 H 0 0 0 0 0 0 2.3120 8.1602 0.3571 H 0 0 0 0 0 0 1.8399 3.8935 -0.2205 H 0 0 0 0 0 0 2.2729 -4.0867 1.4550 H 0 0 0 0 0 0 3.2154 -2.6053 1.2280 H 0 0 0 0 0 0 1.8493 -2.6206 2.3524 H 0 0 0 0 0 0 2.9570 1.4485 2.6475 H 0 0 0 0 0 0 2.2562 2.9355 2.2639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04248907 > -44.384 > 0.00010174 > 1 > ZINC04248907-879 $$$$ ZINC04248907 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.0984 11.9120 -1.2566 C 0 0 0 0 0 0 1.4513 10.4470 -0.9939 C 0 0 0 0 0 0 0.3020 9.7980 -0.4702 O 0 0 0 0 0 0 0.3895 8.4576 -0.1634 C 0 0 0 0 0 0 -0.7697 7.8455 0.3512 C 0 0 0 0 0 0 -0.7745 6.4792 0.6925 C 0 0 0 0 0 0 0.3834 5.6930 0.5142 C 0 0 0 0 0 0 1.5556 6.3063 0.0138 C 0 0 0 0 0 0 1.5585 7.6739 -0.3266 C 0 0 0 0 0 0 0.3656 4.2400 0.8950 C 0 0 0 0 0 0 -0.3391 3.8529 1.8273 O 0 0 0 0 0 0 1.1044 3.4525 0.0984 N 0 0 0 0 0 0 1.3027 2.0609 0.0763 C 0 0 0 0 0 0 1.2702 1.2015 1.1355 C 0 0 0 0 0 0 1.5365 -0.1369 0.9090 N 0 0 0 0 0 0 1.8236 -0.5955 -0.3693 C 0 0 0 0 0 0 1.8756 0.1780 -1.4071 N 0 0 0 0 0 0 1.5708 -0.7587 1.6978 H 0 0 0 0 0 0 1.6396 1.5474 -1.2676 C 0 0 0 0 0 0 1.7150 2.3008 -2.2400 O 0 0 0 0 0 0 2.1223 -2.3963 -0.4276 S 0 0 0 0 0 0 1.8979 -2.9558 1.2856 C 0 0 0 0 0 0 1.0160 1.6360 2.4194 N 0 0 0 0 0 0 0.2798 11.9930 -1.9720 H 0 0 0 0 0 0 0.7896 12.4091 -0.3369 H 0 0 0 0 0 0 1.9532 12.4539 -1.6610 H 0 0 0 0 0 0 2.2774 10.3907 -0.2833 H 0 0 0 0 0 0 1.7658 9.9729 -1.9249 H 0 0 0 0 0 0 -1.6651 8.4343 0.4875 H 0 0 0 0 0 0 -1.6744 6.0320 1.0916 H 0 0 0 0 0 0 2.4685 5.7401 -0.1031 H 0 0 0 0 0 0 2.4742 8.1005 -0.7062 H 0 0 0 0 0 0 1.4869 3.9174 -0.7102 H 0 0 0 0 0 0 2.0497 -4.0339 1.3374 H 0 0 0 0 0 0 2.6233 -2.4828 1.9480 H 0 0 0 0 0 0 0.8875 -2.7421 1.6351 H 0 0 0 0 0 0 0.6390 1.0059 3.1092 H 0 0 0 0 0 0 0.5339 2.5405 2.4567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04248907 > -14.0556 > 0.000124357 > 1 > ZINC04248907-880 $$$$ ZINC04248907 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.4852 11.9275 -0.1719 C 0 0 0 0 0 0 1.6868 10.4187 -0.3213 C 0 0 0 0 0 0 0.4180 9.7876 -0.2303 O 0 0 0 0 0 0 0.3577 8.4166 -0.3518 C 0 0 0 0 0 0 -0.9203 7.8280 -0.2894 C 0 0 0 0 0 0 -1.0799 6.4335 -0.4039 C 0 0 0 0 0 0 0.0436 5.5971 -0.5709 C 0 0 0 0 0 0 1.3280 6.1831 -0.6506 C 0 0 0 0 0 0 1.4853 7.5792 -0.5379 C 0 0 0 0 0 0 -0.1439 4.1142 -0.7015 C 0 0 0 0 0 0 -1.1529 3.6381 -1.2176 O 0 0 0 0 0 0 0.8217 3.3658 -0.1596 N 0 0 0 0 0 0 0.8881 1.9477 -0.0644 C 0 0 0 0 0 0 1.5313 1.3882 1.0476 C 0 0 0 0 0 0 1.7278 0.0820 1.1920 N 0 0 0 0 0 0 1.2659 -0.6832 0.2064 C 0 0 0 0 0 0 0.6375 -0.2883 -0.8889 N 0 0 0 0 0 0 -0.6353 2.2435 -2.0223 H 0 0 0 0 0 0 0.4426 1.0262 -1.0428 C 0 0 0 0 0 0 -0.1621 1.4298 -2.1915 O 0 0 0 0 0 0 1.4985 -2.4443 0.3576 S 0 0 0 0 0 0 2.4980 -2.5739 1.8673 C 0 0 0 0 0 0 1.9944 2.1573 2.0386 N 0 0 0 0 0 0 0.8326 12.3126 -0.9557 H 0 0 0 0 0 0 1.0304 12.1666 0.7896 H 0 0 0 0 0 0 2.4354 12.4576 -0.2355 H 0 0 0 0 0 0 2.3495 10.0575 0.4666 H 0 0 0 0 0 0 2.1507 10.2045 -1.2855 H 0 0 0 0 0 0 -1.7886 8.4572 -0.1571 H 0 0 0 0 0 0 -2.0718 6.0047 -0.3620 H 0 0 0 0 0 0 2.2043 5.5724 -0.8137 H 0 0 0 0 0 0 2.4831 7.9851 -0.6045 H 0 0 0 0 0 0 1.5446 3.8625 0.3390 H 0 0 0 0 0 0 2.7376 -3.6170 2.0700 H 0 0 0 0 0 0 3.4297 -2.0193 1.7548 H 0 0 0 0 0 0 1.9527 -2.1716 2.7211 H 0 0 0 0 0 0 2.3028 1.6281 2.8402 H 0 0 0 0 0 0 1.4268 2.9544 2.2765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04248907 > -159.499 > 8.61883e-05 > 1 > ZINC04248907-881 $$$$ ZINC04252168 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.0054 5.3841 0.0398 C 0 0 0 0 0 0 -0.0198 3.8614 0.0340 C 0 0 0 0 0 0 1.1993 3.1484 0.0696 C 0 0 0 0 0 0 1.1983 1.7437 0.0639 C 0 0 0 0 0 0 -0.0166 1.0384 0.0230 C 0 0 0 0 0 0 -1.2455 1.7346 -0.0111 C 0 0 0 0 0 0 -1.2469 3.1507 -0.0075 C 0 0 0 0 0 0 -2.4323 3.8570 -0.0480 O 0 0 0 0 0 0 -3.6632 3.2698 -0.0958 C 0 0 0 0 0 0 -4.6960 3.9334 -0.1367 O 0 0 0 0 0 0 -3.6796 1.7932 -0.0972 C 0 0 0 0 0 0 -2.5544 1.0559 -0.0580 C 0 0 0 0 0 0 -2.6167 -0.4639 -0.0452 C 0 0 0 0 0 0 -2.2309 -1.1601 1.5899 S 0 0 0 0 0 0 -2.3975 -2.8703 1.2237 C 0 0 0 0 0 0 -2.2238 -3.7786 2.1935 N 0 0 0 0 0 0 -2.0002 -3.5407 3.1451 H 0 0 0 0 0 0 -2.4110 -5.0262 1.6248 C 0 0 0 0 0 0 -2.3665 -6.3452 2.1078 C 0 0 0 0 0 0 -2.6146 -7.4170 1.2277 C 0 0 0 0 0 0 -2.9057 -7.1420 -0.1346 C 0 0 0 0 0 0 -2.9481 -5.8133 -0.6101 C 0 0 0 0 0 0 -2.7015 -4.7346 0.2617 C 0 0 0 0 0 0 -2.6888 -3.3714 0.0245 N 0 0 0 0 0 0 -2.5547 -8.6809 1.7678 O 0 0 0 0 0 0 -2.7996 -9.7886 0.9135 C 0 0 0 0 0 0 2.3947 3.8042 0.1091 O 0 0 0 0 0 0 0.5426 5.7536 -0.8338 H 0 0 0 0 0 0 -0.9898 5.8272 0.0221 H 0 0 0 0 0 0 0.5070 5.7477 0.9369 H 0 0 0 0 0 0 2.1343 1.2045 0.0924 H 0 0 0 0 0 0 0.0153 -0.0403 0.0244 H 0 0 0 0 0 0 -4.6484 1.3175 -0.1233 H 0 0 0 0 0 0 -3.6249 -0.7894 -0.3056 H 0 0 0 0 0 0 -1.9574 -0.8752 -0.8104 H 0 0 0 0 0 0 -2.1449 -6.5503 3.1434 H 0 0 0 0 0 0 -3.1013 -7.9368 -0.8388 H 0 0 0 0 0 0 -3.1696 -5.6084 -1.6456 H 0 0 0 0 0 0 -3.8054 -9.7526 0.4929 H 0 0 0 0 0 0 -2.0696 -9.8369 0.1045 H 0 0 0 0 0 0 -2.7159 -10.7111 1.4880 H 0 0 0 0 0 0 2.3059 4.7441 0.1128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC04252168 > -31.0987 > 9.91485e-05 > 1 > ZINC04252168-882 $$$$ ZINC04280317 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.7915 2.5629 -4.9561 C 0 0 0 0 0 0 6.3672 2.4170 -5.4994 C 0 0 0 0 0 0 5.4449 2.5678 -4.4344 O 0 0 0 0 0 0 4.1247 2.4704 -4.6826 C 0 0 0 0 0 0 3.6625 2.2639 -5.8054 O 0 0 0 0 0 0 3.3790 2.6502 -3.5102 N 0 0 0 0 0 0 1.9065 2.6749 -3.5770 C 0 0 0 0 0 0 1.2400 1.8702 -2.4430 C 0 0 0 0 0 0 1.8261 2.2019 -1.0975 C 0 0 0 0 0 0 3.1085 2.6707 -1.0400 C 0 0 0 0 0 0 3.6326 2.9277 0.5921 S 0 0 0 0 0 0 2.0992 2.3727 1.2381 C 0 0 0 0 0 0 1.2315 2.0519 0.2075 C 0 0 0 0 0 0 -0.1590 1.5607 0.4713 C 0 0 0 0 0 0 -0.4389 0.7820 1.3765 O 0 0 0 0 0 0 -1.1134 2.1046 -0.2723 N 0 0 0 0 0 0 1.8340 2.2625 2.5697 N 0 0 0 0 0 0 2.5042 2.7433 3.6286 C 0 0 0 0 0 0 3.5080 3.4531 3.5737 O 0 0 0 0 0 0 1.9208 2.3768 4.9344 C 0 0 0 0 0 0 2.3218 2.6852 6.2058 C 0 0 0 0 0 0 1.3913 2.0694 7.0896 C 0 0 0 0 0 0 0.4860 1.4277 6.2931 C 0 0 0 0 0 0 0.7923 1.6054 4.9784 O 0 0 0 0 0 0 4.0133 2.9196 -2.2039 C 0 0 0 0 0 0 7.9393 3.5426 -4.5013 H 0 0 0 0 0 0 8.0022 1.8058 -4.2003 H 0 0 0 0 0 0 8.5244 2.4509 -5.7550 H 0 0 0 0 0 0 6.2395 1.4381 -5.9641 H 0 0 0 0 0 0 6.1761 3.1712 -6.2643 H 0 0 0 0 0 0 1.5292 2.3147 -4.5356 H 0 0 0 0 0 0 1.6016 3.7196 -3.5069 H 0 0 0 0 0 0 1.3736 0.8052 -2.6378 H 0 0 0 0 0 0 0.1682 2.0480 -2.4841 H 0 0 0 0 0 0 -2.0666 1.8348 -0.0926 H 0 0 0 0 0 0 -0.8731 2.8113 -0.9472 H 0 0 0 0 0 0 1.0085 1.7277 2.8128 H 0 0 0 0 0 0 3.1862 3.2841 6.4549 H 0 0 0 0 0 0 1.3862 2.0926 8.1698 H 0 0 0 0 0 0 -0.3927 0.8284 6.4857 H 0 0 0 0 0 0 4.8977 2.2940 -2.0727 H 0 0 0 0 0 0 4.3571 3.9546 -2.1879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04280317 > -5.07485 > 7.61623e-05 > 1 > ZINC04280317-883 $$$$ ZINC04286742 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.5450 4.4945 13.6445 C 0 0 0 0 0 0 4.9773 4.0703 12.3059 C 0 0 0 0 0 0 5.8390 3.6676 11.2657 C 0 0 0 0 0 0 5.3097 3.2789 10.0192 C 0 0 0 0 0 0 3.9134 3.2890 9.7993 C 0 0 0 0 0 0 3.0562 3.7009 10.8439 C 0 0 0 0 0 0 3.5845 4.0888 12.0907 C 0 0 0 0 0 0 3.3510 2.8684 8.4818 C 0 0 0 0 0 0 2.3280 3.4989 8.0108 N 0 0 0 0 0 0 1.9269 2.9624 6.7702 O 0 0 0 0 0 0 0.7539 3.4935 6.3274 C 0 0 0 0 0 0 0.0591 4.2976 6.9518 O 0 0 0 0 0 0 0.4083 2.9810 4.9727 C 0 0 0 0 0 0 1.4515 2.6926 4.0661 C 0 0 0 0 0 0 1.2863 2.2314 2.8100 N 0 0 0 0 0 0 -0.0126 2.0656 2.4442 C 0 0 0 0 0 0 -1.1632 2.3102 3.2272 C 0 0 0 0 0 0 -0.9273 2.7829 4.5377 C 0 0 0 0 0 0 -2.2968 3.0546 5.5642 Cl 0 0 0 0 0 0 -2.2786 1.9722 2.3846 C 0 0 0 0 0 0 -1.8680 1.5622 1.2059 N 0 0 0 0 0 0 -0.5106 1.6162 1.2322 N 0 0 0 0 0 0 0.2184 1.2143 0.0478 C 0 0 0 0 0 0 -3.7386 2.0434 2.7113 C 0 0 0 0 0 0 3.9714 1.7825 7.8957 N 0 0 0 0 0 0 5.7287 5.5691 13.6509 H 0 0 0 0 0 0 4.8520 4.2597 14.4530 H 0 0 0 0 0 0 6.4860 3.9833 13.8498 H 0 0 0 0 0 0 6.9089 3.6618 11.4169 H 0 0 0 0 0 0 5.9844 2.9895 9.2272 H 0 0 0 0 0 0 1.9862 3.7204 10.6905 H 0 0 0 0 0 0 2.9140 4.4032 12.8776 H 0 0 0 0 0 0 2.4839 2.8459 4.3473 H 0 0 0 0 0 0 0.0360 0.1590 -0.1547 H 0 0 0 0 0 0 1.2878 1.3678 0.1950 H 0 0 0 0 0 0 -0.1097 1.8078 -0.8056 H 0 0 0 0 0 0 -4.0306 3.0568 2.9867 H 0 0 0 0 0 0 -4.3573 1.7432 1.8648 H 0 0 0 0 0 0 -3.9868 1.3888 3.5468 H 0 0 0 0 0 0 3.6211 1.3655 7.0487 H 0 0 0 0 0 0 4.6865 1.2443 8.3578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04286742 > -45.8824 > 8.77107e-05 > 1 > ZINC04286742-884 $$$$ ZINC04305902 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.4109 -7.7313 0.1068 C 0 0 0 0 0 0 0.3915 -6.6223 -0.0516 C 0 0 0 0 0 0 -0.9757 -6.8776 0.1763 C 0 0 0 0 0 0 -1.9233 -5.8465 0.0271 C 0 0 0 0 0 0 -1.5144 -4.5490 -0.3456 C 0 0 0 0 0 0 -0.1447 -4.3006 -0.5848 C 0 0 0 0 0 0 0.8036 -5.3305 -0.4354 C 0 0 0 0 0 0 -2.4505 -3.5912 -0.4996 N 0 0 0 0 0 0 -2.5632 -2.2760 -0.1912 C 0 0 0 0 0 0 -3.7452 -1.5303 -0.4322 C 0 0 0 0 0 0 -3.6684 -0.1701 -0.0468 C 0 0 0 0 0 0 -2.5707 0.3682 0.4972 N 0 0 0 0 0 0 -1.5194 -0.4235 0.6747 C 0 0 0 0 0 0 -1.4736 -1.7080 0.3555 N 0 0 0 0 0 0 -0.3724 0.1384 1.2396 N 0 0 0 0 0 0 0.8028 -0.6547 1.6242 C 0 0 0 0 0 0 2.1104 -0.0158 1.1292 C 0 0 0 0 0 0 2.2312 1.4347 1.6093 C 0 0 0 0 0 0 0.9890 2.2321 1.1823 C 0 0 1 0 0 0 0.9559 2.2514 0.0915 H 0 0 0 0 0 0 -0.2942 1.5368 1.6802 C 0 0 0 0 0 0 1.0612 3.6852 1.6690 C 0 0 0 0 0 0 -4.6719 0.7129 -0.1618 N 0 0 0 0 0 0 -4.9587 -2.1249 -1.0398 N 0 3 0 0 0 0 -5.2031 -3.3085 -0.8199 O 0 0 0 0 0 0 -5.6694 -1.4170 -1.7478 O 0 5 0 0 0 0 1.5447 -8.2569 -0.8389 H 0 0 0 0 0 0 2.3764 -7.3311 0.4177 H 0 0 0 0 0 0 1.0888 -8.4523 0.8588 H 0 0 0 0 0 0 -1.3051 -7.8647 0.4660 H 0 0 0 0 0 0 -2.9658 -6.0643 0.2083 H 0 0 0 0 0 0 0.1890 -3.3175 -0.8834 H 0 0 0 0 0 0 1.8471 -5.1210 -0.6193 H 0 0 0 0 0 0 -3.3597 -3.9854 -0.7110 H 0 0 0 0 0 0 0.8165 -0.7380 2.7113 H 0 0 0 0 0 0 0.7532 -1.6771 1.2495 H 0 0 0 0 0 0 2.9636 -0.5982 1.4782 H 0 0 0 0 0 0 2.1399 -0.0478 0.0392 H 0 0 0 0 0 0 2.3319 1.4534 2.6952 H 0 0 0 0 0 0 3.1349 1.8880 1.2008 H 0 0 0 0 0 0 -1.1541 2.1156 1.3437 H 0 0 0 0 0 0 -0.3325 1.5519 2.7698 H 0 0 0 0 0 0 1.0912 3.7388 2.7577 H 0 0 0 0 0 0 1.9514 4.1845 1.2856 H 0 0 0 0 0 0 0.1946 4.2547 1.3318 H 0 0 0 0 0 0 -5.4449 0.5034 -0.7810 H 0 0 0 0 0 0 -4.4554 1.6874 -0.0209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04305902 > 19_S_21_18_22_20 > -62.7608 > 7.97254e-05 > 1 > 19_S_21_18_22_20 > 19_S_21_18_22_20 > ZINC04305902-885 $$$$ ZINC04305909 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.3608 -4.2373 0.5648 C 0 0 0 0 0 0 0.9258 -2.7888 0.4828 C 0 0 0 0 0 0 1.6626 -1.8696 -0.2908 C 0 0 0 0 0 0 1.2587 -0.5225 -0.3653 C 0 0 0 0 0 0 0.1119 -0.0812 0.3274 C 0 0 0 0 0 0 -0.6166 -1.0031 1.1111 C 0 0 0 0 0 0 -0.2140 -2.3502 1.1860 C 0 0 0 0 0 0 -0.2340 1.2194 0.2497 N 0 0 0 0 0 0 -1.3882 1.9167 0.1101 C 0 0 0 0 0 0 -1.4186 3.3259 -0.0484 C 0 0 0 0 0 0 -2.7180 3.8736 -0.1773 C 0 0 0 0 0 0 -3.8265 3.1248 -0.1489 N 0 0 0 0 0 0 -3.6789 1.8137 0.0040 C 0 0 0 0 0 0 -2.5184 1.1881 0.1383 N 0 0 0 0 0 0 -4.8337 1.0276 0.0305 N 0 0 0 0 0 0 -4.7298 -0.4378 -0.0159 C 0 0 0 0 0 0 -6.0024 -1.2042 -0.4296 C 0 0 0 0 0 0 -6.5692 -0.7781 -1.7950 C 0 0 0 0 0 0 -7.5229 0.4230 -1.7038 C 0 0 0 0 0 0 -6.8546 1.7278 -1.2457 C 0 0 0 0 0 0 -6.1717 1.6183 0.1271 C 0 0 0 0 0 0 -2.9821 5.1766 -0.3575 N 0 0 0 0 0 0 -0.1918 4.1565 -0.0746 N 0 3 0 0 0 0 0.8369 3.6667 -0.5339 O 0 0 0 0 0 0 -0.2448 5.2988 0.3726 O 0 5 0 0 0 0 2.0497 -4.3764 1.3982 H 0 0 0 0 0 0 0.5029 -4.8935 0.7145 H 0 0 0 0 0 0 1.8632 -4.5459 -0.3523 H 0 0 0 0 0 0 2.5410 -2.1920 -0.8305 H 0 0 0 0 0 0 1.8376 0.1643 -0.9656 H 0 0 0 0 0 0 -1.4907 -0.6840 1.6597 H 0 0 0 0 0 0 -0.7854 -3.0417 1.7876 H 0 0 0 0 0 0 0.5619 1.8048 0.0251 H 0 0 0 0 0 0 -3.9384 -0.7057 -0.7182 H 0 0 0 0 0 0 -4.3919 -0.7857 0.9609 H 0 0 0 0 0 0 -6.7686 -1.1457 0.3438 H 0 0 0 0 0 0 -5.7369 -2.2606 -0.4851 H 0 0 0 0 0 0 -7.1242 -1.6170 -2.2164 H 0 0 0 0 0 0 -5.7587 -0.5720 -2.4957 H 0 0 0 0 0 0 -8.3464 0.1815 -1.0307 H 0 0 0 0 0 0 -7.9771 0.5888 -2.6813 H 0 0 0 0 0 0 -7.6246 2.4978 -1.1877 H 0 0 0 0 0 0 -6.1420 2.0787 -1.9936 H 0 0 0 0 0 0 -6.7890 1.0535 0.8250 H 0 0 0 0 0 0 -6.1041 2.6125 0.5698 H 0 0 0 0 0 0 -2.2671 5.8622 -0.1487 H 0 0 0 0 0 0 -3.9405 5.4784 -0.2756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04305909 > -58.9381 > 8.48858e-05 > 1 > ZINC04305909-886 $$$$ ZINC04305919 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.7688 3.7248 0.4639 C 0 0 0 0 0 0 -3.7309 3.0606 -0.3221 C 0 0 0 0 0 0 -3.4353 1.7986 -0.8740 C 0 0 0 0 0 0 -2.1797 1.2054 -0.6441 C 0 0 0 0 0 0 -1.2085 1.8700 0.1321 C 0 0 0 0 0 0 -1.5125 3.1299 0.6944 C 0 0 0 0 0 0 -0.0278 1.2529 0.3335 N 0 0 0 0 0 0 1.2731 1.6187 0.2734 C 0 0 0 0 0 0 2.3405 0.6862 0.3149 C 0 0 0 0 0 0 3.6300 1.2665 0.2447 C 0 0 0 0 0 0 3.8257 2.5870 0.1516 N 0 0 0 0 0 0 2.7517 3.3675 0.1223 C 0 0 0 0 0 0 1.4975 2.9421 0.1848 N 0 0 0 0 0 0 2.9523 4.7465 0.0213 N 0 0 0 0 0 0 1.8151 5.6426 -0.2308 C 0 0 0 0 0 0 2.1533 7.0468 -0.7712 C 0 0 0 0 0 0 2.9767 7.0316 -2.0709 C 0 0 0 0 0 0 4.4906 6.9443 -1.8244 C 0 0 0 0 0 0 4.9507 5.6317 -1.1729 C 0 0 0 0 0 0 4.2788 5.3498 0.1806 C 0 0 0 0 0 0 4.7793 0.5743 0.2460 N 0 0 0 0 0 0 2.1250 -0.7751 0.4274 N 0 3 0 0 0 0 1.1236 -1.2595 -0.0916 O 0 0 0 0 0 0 2.9499 -1.4449 1.0427 O 0 5 0 0 0 0 -1.9009 -0.0134 -1.1668 F 0 0 0 0 0 0 -2.9921 4.6911 0.8925 H 0 0 0 0 0 0 -4.6949 3.5159 -0.4988 H 0 0 0 0 0 0 -4.1685 1.2798 -1.4730 H 0 0 0 0 0 0 -0.7833 3.6470 1.3009 H 0 0 0 0 0 0 -0.1314 0.2598 0.1414 H 0 0 0 0 0 0 1.1500 5.1621 -0.9504 H 0 0 0 0 0 0 1.2419 5.7322 0.6927 H 0 0 0 0 0 0 2.6410 7.6568 -0.0105 H 0 0 0 0 0 0 1.2069 7.5500 -0.9728 H 0 0 0 0 0 0 2.7778 7.9542 -2.6175 H 0 0 0 0 0 0 2.6465 6.2203 -2.7212 H 0 0 0 0 0 0 4.8064 7.7859 -1.2067 H 0 0 0 0 0 0 5.0111 7.0623 -2.7754 H 0 0 0 0 0 0 6.0282 5.6931 -1.0171 H 0 0 0 0 0 0 4.7980 4.7909 -1.8512 H 0 0 0 0 0 0 4.2164 6.2572 0.7806 H 0 0 0 0 0 0 4.9181 4.6849 0.7622 H 0 0 0 0 0 0 4.7793 -0.3895 0.5560 H 0 0 0 0 0 0 5.6402 1.0878 0.3529 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC04305919 > -61.9645 > 9.48757e-05 > 1 > ZINC04305919-887 $$$$ ZINC04305936 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -8.5662 0.5008 0.5657 C 0 0 0 0 0 0 -7.1043 0.0388 0.5091 C 0 0 0 0 0 0 -6.9156 -1.0248 -0.5859 C 0 0 0 0 0 0 -6.1673 1.2420 0.3067 C 0 0 0 0 0 0 -4.7689 0.8629 0.3975 N 0 0 0 0 0 0 -3.6866 1.6880 0.2521 C 0 0 0 0 0 0 -3.9105 2.9808 0.0758 N 0 0 0 0 0 0 -2.8341 3.7664 -0.0660 C 0 0 0 0 0 0 -1.5091 3.2627 -0.0316 C 0 0 0 0 0 0 -1.4151 1.8589 0.1628 C 0 0 0 0 0 0 -2.5138 1.0893 0.3061 N 0 0 0 0 0 0 -0.2290 1.2053 0.2240 N 0 0 0 0 0 0 0.1666 -0.0780 0.3245 C 0 0 0 0 0 0 -0.4387 -0.9729 1.2347 C 0 0 0 0 0 0 0.0123 -2.3035 1.3301 C 0 0 0 0 0 0 1.0759 -2.7460 0.5221 C 0 0 0 0 0 0 1.6902 -1.8564 -0.3791 C 0 0 0 0 0 0 1.2396 -0.5254 -0.4751 C 0 0 0 0 0 0 1.6286 -4.3752 0.6383 Cl 0 0 0 0 0 0 -0.3185 4.1312 -0.1842 N 0 3 0 0 0 0 0.6852 3.6590 -0.7125 O 0 0 0 0 0 0 -0.3732 5.2845 0.2332 O 0 5 0 0 0 0 -3.1582 5.0531 -0.2600 N 0 0 0 0 0 0 -8.8707 0.9725 -0.3693 H 0 0 0 0 0 0 -9.2389 -0.3373 0.7501 H 0 0 0 0 0 0 -8.7192 1.2245 1.3672 H 0 0 0 0 0 0 -6.8724 -0.4190 1.4725 H 0 0 0 0 0 0 -5.9018 -1.4250 -0.5925 H 0 0 0 0 0 0 -7.5926 -1.8665 -0.4371 H 0 0 0 0 0 0 -7.1132 -0.6120 -1.5758 H 0 0 0 0 0 0 -6.3617 2.0045 1.0627 H 0 0 0 0 0 0 -6.3452 1.7112 -0.6622 H 0 0 0 0 0 0 -4.5422 -0.1133 0.4918 H 0 0 0 0 0 0 0.5189 1.8122 -0.0931 H 0 0 0 0 0 0 -1.2536 -0.6457 1.8640 H 0 0 0 0 0 0 -0.4571 -2.9845 2.0241 H 0 0 0 0 0 0 2.5079 -2.1969 -0.9967 H 0 0 0 0 0 0 1.7232 0.1422 -1.1736 H 0 0 0 0 0 0 -2.4544 5.7671 -0.1205 H 0 0 0 0 0 0 -4.1160 5.3210 -0.0949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04305936 > -83.5309 > 7.48666e-05 > 1 > ZINC04305936-888 $$$$ ZINC04305949 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.0825 -0.7795 0.1148 C 0 0 0 0 0 0 -0.2305 -0.2418 0.2192 C 0 0 0 0 0 0 -0.1184 1.0990 -0.0250 C 0 0 0 0 0 0 1.1805 1.4289 -0.2661 O 0 0 0 0 0 0 1.8983 0.2757 -0.1807 C 0 0 0 0 0 0 -1.1002 2.2197 -0.0520 C 0 0 0 0 0 0 -1.7834 2.3356 1.2209 N 0 0 0 0 0 0 -2.7750 3.2203 1.5393 C 0 0 0 0 0 0 -3.2327 4.0086 0.5795 N 0 0 0 0 0 0 -4.2146 4.8549 0.9187 C 0 0 0 0 0 0 -4.7425 4.9241 2.2255 C 0 0 0 0 0 0 -4.1439 4.0505 3.1727 C 0 0 0 0 0 0 -3.1686 3.1929 2.7957 N 0 0 0 0 0 0 -4.4472 4.0137 4.5051 N 0 0 0 0 0 0 -4.7181 5.2415 5.2647 C 0 0 0 0 0 0 -4.3989 5.2002 6.7716 C 0 0 0 0 0 0 -2.9781 4.7227 7.1099 C 0 0 0 0 0 0 -2.8898 3.1960 7.2448 C 0 0 0 0 0 0 -3.1098 2.4390 5.9282 C 0 0 0 0 0 0 -4.4546 2.7441 5.2397 C 0 0 0 0 0 0 -5.8719 5.8076 2.5451 N 0 3 0 0 0 0 -5.7079 7.0158 2.4028 O 0 0 0 0 0 0 -6.9239 5.2934 2.9102 O 0 5 0 0 0 0 -4.6397 5.6051 -0.1095 N 0 0 0 0 0 0 1.3919 -1.8070 0.2407 H 0 0 0 0 0 0 -1.1476 -0.7670 0.4435 H 0 0 0 0 0 0 2.9601 0.3796 -0.3537 H 0 0 0 0 0 0 -0.5989 3.1623 -0.2753 H 0 0 0 0 0 0 -1.8349 2.0555 -0.8410 H 0 0 0 0 0 0 -1.4283 1.7925 1.9905 H 0 0 0 0 0 0 -4.1498 6.0573 4.8144 H 0 0 0 0 0 0 -5.7712 5.5006 5.1571 H 0 0 0 0 0 0 -5.1384 4.6031 7.3063 H 0 0 0 0 0 0 -4.5233 6.2130 7.1569 H 0 0 0 0 0 0 -2.6822 5.1626 8.0630 H 0 0 0 0 0 0 -2.2622 5.0890 6.3727 H 0 0 0 0 0 0 -3.6094 2.8519 7.9888 H 0 0 0 0 0 0 -1.9074 2.9314 7.6375 H 0 0 0 0 0 0 -3.0694 1.3710 6.1440 H 0 0 0 0 0 0 -2.2803 2.6300 5.2469 H 0 0 0 0 0 0 -5.2731 2.7237 5.9595 H 0 0 0 0 0 0 -4.6763 1.9424 4.5330 H 0 0 0 0 0 0 -5.1728 6.4464 0.0618 H 0 0 0 0 0 0 -4.0947 5.5820 -0.9575 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC04305949 > -78.9614 > 5.66229e-05 > 1 > ZINC04305949-889 $$$$ ZINC04305974 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.1026 1.6122 -0.6016 C 0 0 0 0 0 0 2.2386 0.7783 -0.6006 C 0 0 0 0 0 0 2.1431 -0.5441 -0.1262 C 0 0 0 0 0 0 0.9110 -1.0335 0.3483 C 0 0 0 0 0 0 -0.2256 -0.2009 0.3481 C 0 0 0 0 0 0 -0.1330 1.1237 -0.1285 C 0 0 0 0 0 0 -1.3559 2.0181 -0.1197 C 0 0 0 0 0 0 -1.8357 2.2824 1.2222 N 0 0 0 0 0 0 -2.9283 3.0295 1.5679 C 0 0 0 0 0 0 -3.6787 3.5163 0.5892 N 0 0 0 0 0 0 -4.7469 4.2429 0.9527 C 0 0 0 0 0 0 -5.0629 4.4988 2.3026 C 0 0 0 0 0 0 -4.1824 3.9178 3.2434 C 0 0 0 0 0 0 -3.1188 3.1782 2.8641 N 0 0 0 0 0 0 -4.3469 4.0336 4.5809 N 0 0 0 0 0 0 -3.9185 5.2535 5.2638 C 0 0 0 0 0 0 -4.7804 5.5327 6.5062 C 0 0 0 0 0 0 -4.7854 4.3233 7.4521 C 0 0 0 0 0 0 -5.2224 3.0648 6.6890 C 0 0 0 0 0 0 -4.3565 2.8471 5.4357 C 0 0 0 0 0 0 -6.2469 5.2766 2.6987 N 0 3 0 0 0 0 -6.0808 6.3334 3.2985 O 0 0 0 0 0 0 -7.3446 4.8501 2.3520 O 0 5 0 0 0 0 -5.4609 4.6942 -0.0896 N 0 0 0 0 0 0 3.5344 -1.5631 -0.1251 Cl 0 0 0 0 0 0 1.1852 2.6266 -0.9645 H 0 0 0 0 0 0 3.1854 1.1514 -0.9628 H 0 0 0 0 0 0 0.8402 -2.0482 0.7117 H 0 0 0 0 0 0 -1.1699 -0.5799 0.7126 H 0 0 0 0 0 0 -1.1356 2.9671 -0.6108 H 0 0 0 0 0 0 -2.1514 1.5441 -0.6964 H 0 0 0 0 0 0 -1.2744 1.9622 1.9946 H 0 0 0 0 0 0 -2.8736 5.1365 5.5547 H 0 0 0 0 0 0 -3.9490 6.1070 4.5857 H 0 0 0 0 0 0 -5.8008 5.7641 6.1962 H 0 0 0 0 0 0 -4.4094 6.4161 7.0270 H 0 0 0 0 0 0 -5.4512 4.5054 8.2962 H 0 0 0 0 0 0 -3.7868 4.1751 7.8647 H 0 0 0 0 0 0 -6.2687 3.1610 6.3951 H 0 0 0 0 0 0 -5.1640 2.1914 7.3395 H 0 0 0 0 0 0 -4.7284 1.9895 4.8725 H 0 0 0 0 0 0 -3.3300 2.6104 5.7196 H 0 0 0 0 0 0 -6.4142 4.9997 0.0508 H 0 0 0 0 0 0 -5.2423 4.3154 -0.9979 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC04305974 > -72.8649 > 8.50097e-05 > 1 > ZINC04305974-890 $$$$ ZINC04305975 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.5230 3.1273 -1.0606 C 0 0 0 0 0 0 2.8446 3.6038 -1.1594 C 0 0 0 0 0 0 3.9007 2.8766 -0.5804 C 0 0 0 0 0 0 3.6347 1.6710 0.0949 C 0 0 0 0 0 0 2.3131 1.1938 0.1939 C 0 0 0 0 0 0 1.2465 1.9225 -0.3754 C 0 0 0 0 0 0 -0.0026 1.4272 -0.2773 N 0 0 0 0 0 0 -1.2485 1.9711 -0.0734 C 0 0 0 0 0 0 -1.3780 3.2908 -0.0413 N 0 0 0 0 0 0 -2.6106 3.7766 0.1669 C 0 0 0 0 0 0 -3.7285 2.9401 0.3591 C 0 0 0 0 0 0 -3.4549 1.5552 0.3000 C 0 0 0 0 0 0 -2.2103 1.0808 0.0795 N 0 0 0 0 0 0 -4.4089 0.6058 0.4343 N 0 0 0 0 0 0 -4.8863 0.2343 1.7654 C 0 0 0 0 0 0 -6.3536 -0.2242 1.7270 C 0 0 0 0 0 0 -6.5452 -1.3627 0.7149 C 0 0 0 0 0 0 -6.0146 -0.9340 -0.6607 C 0 0 0 0 0 0 -4.5572 -0.4494 -0.5671 C 0 0 0 0 0 0 -5.0839 3.4737 0.5631 N 0 3 0 0 0 0 -5.6464 3.2526 1.6304 O 0 0 0 0 0 0 -5.5592 4.1661 -0.3321 O 0 5 0 0 0 0 -2.6583 5.1173 0.1777 N 0 0 0 0 0 0 5.5191 3.4590 -0.7014 Cl 0 0 0 0 0 0 0.7255 3.6955 -1.5166 H 0 0 0 0 0 0 3.0481 4.5272 -1.6807 H 0 0 0 0 0 0 4.4466 1.1132 0.5374 H 0 0 0 0 0 0 2.1295 0.2676 0.7187 H 0 0 0 0 0 0 -0.0435 0.4274 -0.1694 H 0 0 0 0 0 0 -4.2551 -0.5702 2.1455 H 0 0 0 0 0 0 -4.7699 1.0642 2.4633 H 0 0 0 0 0 0 -6.9912 0.6199 1.4593 H 0 0 0 0 0 0 -6.6702 -0.5459 2.7197 H 0 0 0 0 0 0 -7.5987 -1.6355 0.6468 H 0 0 0 0 0 0 -6.0111 -2.2508 1.0548 H 0 0 0 0 0 0 -6.6387 -0.1325 -1.0588 H 0 0 0 0 0 0 -6.0883 -1.7618 -1.3668 H 0 0 0 0 0 0 -4.2248 -0.0841 -1.5403 H 0 0 0 0 0 0 -3.8975 -1.2778 -0.3047 H 0 0 0 0 0 0 -3.5402 5.5951 0.0541 H 0 0 0 0 0 0 -1.8306 5.6156 -0.1103 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 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 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04305975 > -65.7488 > 0.000104239 > 1 > ZINC04305975-891 $$$$ ZINC04305978 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.7597 5.1032 -1.5769 C 0 0 0 0 0 0 5.2547 4.8317 -1.6107 C 0 0 0 0 0 0 5.0079 3.6008 -0.9469 O 0 0 0 0 0 0 3.7062 3.1608 -0.8485 C 0 0 0 0 0 0 3.4948 1.9445 -0.1713 C 0 0 0 0 0 0 2.1986 1.4165 -0.0210 C 0 0 0 0 0 0 1.0839 2.1037 -0.5431 C 0 0 0 0 0 0 1.2903 3.3185 -1.2321 C 0 0 0 0 0 0 2.5873 3.8461 -1.3818 C 0 0 0 0 0 0 -0.1407 1.5597 -0.3985 N 0 0 0 0 0 0 -1.4010 2.0520 -0.1568 C 0 0 0 0 0 0 -1.5883 3.3653 -0.1351 N 0 0 0 0 0 0 -2.8331 3.7991 0.1108 C 0 0 0 0 0 0 -3.9059 2.9172 0.3507 C 0 0 0 0 0 0 -3.5735 1.5450 0.2972 C 0 0 0 0 0 0 -2.3176 1.1228 0.0388 N 0 0 0 0 0 0 -4.4796 0.5566 0.4747 N 0 0 0 0 0 0 -4.8879 0.1775 1.8265 C 0 0 0 0 0 0 -6.3316 -0.3516 1.8486 C 0 0 0 0 0 0 -6.5058 -1.5094 0.8554 C 0 0 0 0 0 0 -6.0490 -1.0711 -0.5434 C 0 0 0 0 0 0 -4.6142 -0.5160 -0.5101 C 0 0 0 0 0 0 -5.2757 3.3936 0.5962 N 0 3 0 0 0 0 -5.7946 3.1541 1.6815 O 0 0 0 0 0 0 -5.8086 4.0608 -0.2858 O 0 5 0 0 0 0 -2.9394 5.1365 0.1084 N 0 0 0 0 0 0 6.9990 6.0417 -2.0768 H 0 0 0 0 0 0 7.1207 5.1674 -0.5503 H 0 0 0 0 0 0 7.3105 4.3061 -2.0765 H 0 0 0 0 0 0 4.9144 4.7810 -2.6462 H 0 0 0 0 0 0 4.7240 5.6457 -1.1143 H 0 0 0 0 0 0 4.3403 1.4119 0.2382 H 0 0 0 0 0 0 2.0734 0.4823 0.5065 H 0 0 0 0 0 0 0.4549 3.8571 -1.6544 H 0 0 0 0 0 0 2.6940 4.7790 -1.9126 H 0 0 0 0 0 0 -0.1332 0.5607 -0.2799 H 0 0 0 0 0 0 -4.2044 -0.5912 2.1899 H 0 0 0 0 0 0 -4.7859 1.0200 2.5113 H 0 0 0 0 0 0 -7.0190 0.4578 1.5974 H 0 0 0 0 0 0 -6.5944 -0.6769 2.8557 H 0 0 0 0 0 0 -7.5466 -1.8334 0.8302 H 0 0 0 0 0 0 -5.9166 -2.3667 1.1829 H 0 0 0 0 0 0 -6.7257 -0.3050 -0.9250 H 0 0 0 0 0 0 -6.1090 -1.9094 -1.2384 H 0 0 0 0 0 0 -4.3366 -0.1462 -1.4986 H 0 0 0 0 0 0 -3.9058 -1.3087 -0.2650 H 0 0 0 0 0 0 -3.8451 5.5727 0.0057 H 0 0 0 0 0 0 -2.1440 5.6647 -0.2150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04305978 > -64.7123 > 6.82043e-05 > 1 > ZINC04305978-892 $$$$ ZINC04305981 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.8592 1.0330 0.6193 C 0 0 0 0 0 0 0.2071 1.7685 1.6442 O 0 0 0 0 0 0 -0.2728 3.0240 1.3393 C 0 0 0 0 0 0 -0.1671 3.6293 0.0629 C 0 0 0 0 0 0 -0.6925 4.9169 -0.1560 C 0 0 0 0 0 0 -1.3234 5.6133 0.8911 C 0 0 0 0 0 0 -1.4288 5.0297 2.1722 C 0 0 0 0 0 0 -0.9078 3.7341 2.3791 C 0 0 0 0 0 0 -2.0442 5.6572 3.1960 N 0 0 0 0 0 0 -2.1130 6.9559 3.6405 C 0 0 0 0 0 0 -1.5333 7.9124 2.9284 N 0 0 0 0 0 0 -1.6247 9.1628 3.4016 C 0 0 0 0 0 0 -2.2968 9.4705 4.6026 C 0 0 0 0 0 0 -2.8516 8.3583 5.2811 C 0 0 0 0 0 0 -2.7552 7.1060 4.7830 N 0 0 0 0 0 0 -3.4714 8.4431 6.4860 N 0 0 0 0 0 0 -2.7973 9.0080 7.6570 C 0 0 0 0 0 0 -3.7668 9.8166 8.5348 C 0 0 0 0 0 0 -4.9810 8.9673 8.9338 C 0 0 0 0 0 0 -5.6510 8.3972 7.6763 C 0 0 0 0 0 0 -4.6422 7.6247 6.8083 C 0 0 0 0 0 0 -2.4424 10.8528 5.0873 N 0 3 0 0 0 0 -1.4195 11.5190 5.2216 O 0 0 0 0 0 0 -3.5707 11.2793 5.3089 O 0 5 0 0 0 0 -1.0280 10.0695 2.6133 N 0 0 0 0 0 0 1.1818 0.0708 1.0168 H 0 0 0 0 0 0 1.7467 1.5541 0.2575 H 0 0 0 0 0 0 0.1886 0.8353 -0.2180 H 0 0 0 0 0 0 0.3092 3.1272 -0.7652 H 0 0 0 0 0 0 -0.6138 5.3737 -1.1314 H 0 0 0 0 0 0 -1.7267 6.5974 0.7003 H 0 0 0 0 0 0 -0.9824 3.2655 3.3493 H 0 0 0 0 0 0 -2.4225 5.0343 3.8899 H 0 0 0 0 0 0 -2.3761 8.1853 8.2365 H 0 0 0 0 0 0 -1.9514 9.6309 7.3656 H 0 0 0 0 0 0 -4.0998 10.7029 7.9924 H 0 0 0 0 0 0 -3.2518 10.1770 9.4260 H 0 0 0 0 0 0 -5.6919 9.5668 9.5030 H 0 0 0 0 0 0 -4.6635 8.1516 9.5845 H 0 0 0 0 0 0 -6.0815 9.2118 7.0917 H 0 0 0 0 0 0 -6.4801 7.7456 7.9541 H 0 0 0 0 0 0 -5.1325 7.2955 5.8904 H 0 0 0 0 0 0 -4.3089 6.7224 7.3227 H 0 0 0 0 0 0 -0.7856 10.9743 2.9936 H 0 0 0 0 0 0 -0.4291 9.7149 1.8838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC04305981 > -55.6785 > 9.09017e-05 > 1 > ZINC04305981-893 $$$$ ZINC04305996 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.9530 0.1213 -9.6021 C 0 0 0 0 0 0 2.3344 -0.6202 -8.4493 C 0 0 0 0 0 0 1.3811 -1.5857 -8.2793 C 0 0 0 0 0 0 0.4293 -1.4863 -9.2478 O 0 0 0 0 0 0 0.7922 -0.4455 -10.0464 C 0 0 0 0 0 0 1.1838 -2.6624 -7.2679 C 0 0 0 0 0 0 1.1579 -2.1119 -5.9274 N 0 0 0 0 0 0 1.0365 -2.8108 -4.7595 C 0 0 0 0 0 0 1.0514 -4.1332 -4.8237 N 0 0 0 0 0 0 0.9361 -4.7959 -3.6636 C 0 0 0 0 0 0 0.8050 -4.1373 -2.4151 C 0 0 0 0 0 0 0.7981 -2.7198 -2.4945 C 0 0 0 0 0 0 0.9202 -2.0740 -3.6731 N 0 0 0 0 0 0 0.6867 -1.9213 -1.4068 N 0 0 0 0 0 0 0.7175 -0.4674 -1.3416 C 0 0 0 0 0 0 0.0121 0.0304 -0.0665 C 0 0 0 0 0 0 0.0424 1.5642 0.0255 C 0 0 0 0 0 0 1.4819 2.0985 -0.0420 C 0 0 0 0 0 0 2.1973 1.5988 -1.3071 C 0 0 0 0 0 0 2.1630 0.0652 -1.3994 C 0 0 0 0 0 0 0.6926 -4.8691 -1.1312 N 0 3 0 0 0 0 0.0391 -4.3650 -0.2215 O 0 0 0 0 0 0 1.2677 -5.9481 -1.0184 O 0 5 0 0 0 0 0.9428 -6.1267 -3.8293 N 0 0 0 0 0 0 2.4618 0.9629 -10.0495 H 0 0 0 0 0 0 3.1993 -0.4706 -7.8194 H 0 0 0 0 0 0 0.1251 -0.2438 -10.8724 H 0 0 0 0 0 0 1.9876 -3.3959 -7.3402 H 0 0 0 0 0 0 0.2500 -3.1948 -7.4529 H 0 0 0 0 0 0 1.0898 -1.1114 -5.8371 H 0 0 0 0 0 0 0.4709 -2.3998 -0.5397 H 0 0 0 0 0 0 0.1703 -0.0799 -2.2034 H 0 0 0 0 0 0 0.4916 -0.3921 0.8179 H 0 0 0 0 0 0 -1.0237 -0.3120 -0.0526 H 0 0 0 0 0 0 -0.5447 1.9897 -0.7896 H 0 0 0 0 0 0 -0.4331 1.8908 0.9510 H 0 0 0 0 0 0 1.4764 3.1891 -0.0228 H 0 0 0 0 0 0 2.0343 1.7778 0.8425 H 0 0 0 0 0 0 3.2301 1.9484 -1.3145 H 0 0 0 0 0 0 1.7208 2.0260 -2.1906 H 0 0 0 0 0 0 2.7515 -0.3609 -0.5856 H 0 0 0 0 0 0 2.6434 -0.2506 -2.3264 H 0 0 0 0 0 0 1.2117 -6.4855 -4.7321 H 0 0 0 0 0 0 1.1178 -6.7233 -3.0304 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC04305996 > -82.6323 > 5.99281e-05 > 1 > ZINC04305996-894 $$$$ ZINC04306111 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -8.6189 0.6515 1.8705 C 0 0 0 0 0 0 -7.2120 1.1554 2.2246 C 0 0 0 0 0 0 -6.9832 2.5963 1.7467 C 0 0 0 0 0 0 -5.5653 3.0867 2.0895 C 0 0 0 0 0 0 -4.5222 2.1887 1.5755 N 0 0 0 0 0 0 -4.7118 0.7855 1.9706 C 0 0 0 0 0 0 -6.1168 0.2630 1.6241 C 0 0 0 0 0 0 -3.3392 2.6553 0.9962 C 0 0 0 0 0 0 -3.2073 3.9670 0.8356 N 0 0 0 0 0 0 -2.0754 4.4140 0.2791 C 0 0 0 0 0 0 -1.0320 3.5512 -0.1352 C 0 0 0 0 0 0 -1.2849 2.1744 0.0913 C 0 0 0 0 0 0 -2.4326 1.7533 0.6512 N 0 0 0 0 0 0 -0.4021 1.2013 -0.2435 N 0 0 0 0 0 0 -0.3356 -0.1375 -0.1047 C 0 0 0 0 0 0 0.8950 -0.7254 0.2513 C 0 0 0 0 0 0 1.0075 -2.1229 0.3862 C 0 0 0 0 0 0 -0.1136 -2.9585 0.1588 C 0 0 0 0 0 0 -1.3372 -2.3653 -0.2067 C 0 0 0 0 0 0 -1.4505 -0.9691 -0.3422 C 0 0 0 0 0 0 -0.0941 -4.3314 0.2682 O 0 0 0 0 0 0 1.1247 -4.9566 0.6422 C 0 0 0 0 0 0 0.2195 4.0453 -0.7559 N 0 3 0 0 0 0 0.1738 5.0599 -1.4458 O 0 0 0 0 0 0 1.2558 3.4138 -0.5649 O 0 5 0 0 0 0 -2.0424 5.7518 0.1828 N 0 0 0 0 0 0 -8.7807 0.6479 0.7920 H 0 0 0 0 0 0 -8.7752 -0.3649 2.2331 H 0 0 0 0 0 0 -9.3871 1.2817 2.3196 H 0 0 0 0 0 0 -7.1111 1.1357 3.3109 H 0 0 0 0 0 0 -7.7178 3.2636 2.1991 H 0 0 0 0 0 0 -7.1342 2.6591 0.6680 H 0 0 0 0 0 0 -5.4471 3.1622 3.1707 H 0 0 0 0 0 0 -5.4542 4.0998 1.7032 H 0 0 0 0 0 0 -3.9798 0.1261 1.5041 H 0 0 0 0 0 0 -4.5400 0.7089 3.0446 H 0 0 0 0 0 0 -6.2235 -0.7598 1.9875 H 0 0 0 0 0 0 -6.2258 0.2166 0.5395 H 0 0 0 0 0 0 0.5001 1.6061 -0.4655 H 0 0 0 0 0 0 1.7654 -0.1116 0.4318 H 0 0 0 0 0 0 1.9671 -2.5284 0.6657 H 0 0 0 0 0 0 -2.1996 -2.9897 -0.3863 H 0 0 0 0 0 0 -2.4016 -0.5439 -0.6275 H 0 0 0 0 0 0 1.4560 -4.6268 1.6278 H 0 0 0 0 0 0 0.9758 -6.0353 0.6889 H 0 0 0 0 0 0 1.9118 -4.7641 -0.0880 H 0 0 0 0 0 0 -1.3736 6.1851 -0.4416 H 0 0 0 0 0 0 -2.9023 6.2531 0.3437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04306111 > -58.4365 > 7.38997e-05 > 1 > ZINC04306111-895 $$$$ ZINC04306121 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.5889 -5.0041 1.4334 C 0 0 0 0 0 0 1.3207 -4.0700 0.6534 O 0 0 0 0 0 0 0.8696 -2.7696 0.6058 C 0 0 0 0 0 0 1.6092 -1.8665 -0.1821 C 0 0 0 0 0 0 1.2226 -0.5173 -0.2911 C 0 0 0 0 0 0 0.0788 -0.0489 0.3856 C 0 0 0 0 0 0 -0.6610 -0.9455 1.1859 C 0 0 0 0 0 0 -0.2740 -2.2950 1.2937 C 0 0 0 0 0 0 -0.2554 1.2520 0.2767 N 0 0 0 0 0 0 -1.4033 1.9541 0.1096 C 0 0 0 0 0 0 -1.4226 3.3590 -0.0841 C 0 0 0 0 0 0 -2.7172 3.9119 -0.2381 C 0 0 0 0 0 0 -3.8306 3.1708 -0.2008 N 0 0 0 0 0 0 -3.6933 1.8630 -0.0143 C 0 0 0 0 0 0 -2.5382 1.2332 0.1461 N 0 0 0 0 0 0 -4.8535 1.0854 0.0209 N 0 0 0 0 0 0 -4.7598 -0.3813 0.0070 C 0 0 0 0 0 0 -6.0341 -1.1474 -0.4021 C 0 0 0 0 0 0 -6.5851 -0.7468 -1.7816 C 0 0 0 0 0 0 -7.5310 0.4626 -1.7251 C 0 0 0 0 0 0 -6.8576 1.7722 -1.2887 C 0 0 0 0 0 0 -6.1881 1.6874 0.0924 C 0 0 0 0 0 0 -2.9712 5.2116 -0.4530 N 0 0 0 0 0 0 -0.1898 4.1806 -0.1202 N 0 3 0 0 0 0 0.8402 3.6708 -0.5540 O 0 0 0 0 0 0 -0.2394 5.3351 0.2945 O 0 5 0 0 0 0 0.5730 -4.7185 2.4861 H 0 0 0 0 0 0 -0.4346 -5.1106 1.0714 H 0 0 0 0 0 0 1.0658 -5.9817 1.3648 H 0 0 0 0 0 0 2.4843 -2.2159 -0.7096 H 0 0 0 0 0 0 1.8123 0.1474 -0.9055 H 0 0 0 0 0 0 -1.5345 -0.6052 1.7226 H 0 0 0 0 0 0 -0.8732 -2.9437 1.9128 H 0 0 0 0 0 0 0.5461 1.8274 0.0443 H 0 0 0 0 0 0 -3.9640 -0.6698 -0.6820 H 0 0 0 0 0 0 -4.4337 -0.7103 0.9942 H 0 0 0 0 0 0 -6.8071 -1.0668 0.3625 H 0 0 0 0 0 0 -5.7760 -2.2067 -0.4325 H 0 0 0 0 0 0 -7.1423 -1.5906 -2.1902 H 0 0 0 0 0 0 -5.7669 -0.5616 -2.4790 H 0 0 0 0 0 0 -8.3625 0.2413 -1.0548 H 0 0 0 0 0 0 -7.9749 0.6105 -2.7102 H 0 0 0 0 0 0 -7.6227 2.5485 -1.2543 H 0 0 0 0 0 0 -6.1358 2.1022 -2.0374 H 0 0 0 0 0 0 -6.8159 1.1423 0.7965 H 0 0 0 0 0 0 -6.1171 2.6905 0.5141 H 0 0 0 0 0 0 -2.2532 5.8983 -0.2590 H 0 0 0 0 0 0 -3.9283 5.5223 -0.3905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04306121 > -60.0288 > 4.32492e-05 > 1 > ZINC04306121-896 $$$$ ZINC04306131 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.5689 12.4038 1.9216 C 0 0 0 0 0 0 -1.9332 11.6026 0.6706 C 0 0 0 0 0 0 -1.3050 10.3319 0.7556 O 0 0 0 0 0 0 -1.5023 9.4342 -0.2705 C 0 0 0 0 0 0 -0.8718 8.1809 -0.1496 C 0 0 0 0 0 0 -1.0170 7.2005 -1.1487 C 0 0 0 0 0 0 -1.8070 7.4576 -2.2892 C 0 0 0 0 0 0 -2.4324 8.7136 -2.4219 C 0 0 0 0 0 0 -2.2863 9.6941 -1.4215 C 0 0 0 0 0 0 -1.9520 6.5489 -3.2737 N 0 0 0 0 0 0 -2.1636 5.2118 -3.3426 C 0 0 0 0 0 0 -2.3153 4.5191 -4.5709 C 0 0 0 0 0 0 -2.5134 3.1230 -4.4365 C 0 0 0 0 0 0 -2.5526 2.5078 -3.2479 N 0 0 0 0 0 0 -2.4069 3.2600 -2.1648 C 0 0 0 0 0 0 -2.2087 4.5685 -2.1622 N 0 0 0 0 0 0 -2.4434 2.6205 -0.9321 N 0 0 0 0 0 0 -2.2231 1.1833 -0.7767 C 0 0 0 0 0 0 -0.7620 0.9272 -0.3623 C 0 0 0 0 0 0 -0.4759 1.6273 0.8480 O 0 0 0 0 0 0 -0.6860 3.0342 0.7300 C 0 0 0 0 0 0 -2.1475 3.3025 0.3281 C 0 0 0 0 0 0 -2.6966 2.2764 -5.4609 N 0 0 0 0 0 0 -2.2668 5.2004 -5.8860 N 0 3 0 0 0 0 -1.8207 4.5866 -6.8511 O 0 0 0 0 0 0 -2.6666 6.3597 -5.9583 O 0 5 0 0 0 0 -1.9068 11.8929 2.8234 H 0 0 0 0 0 0 -0.4897 12.5382 1.9974 H 0 0 0 0 0 0 -2.0300 13.3912 1.9018 H 0 0 0 0 0 0 -1.5941 12.1365 -0.2185 H 0 0 0 0 0 0 -3.0167 11.4888 0.6107 H 0 0 0 0 0 0 -0.2685 7.9706 0.7208 H 0 0 0 0 0 0 -0.5179 6.2502 -1.0297 H 0 0 0 0 0 0 -3.0370 8.9377 -3.2886 H 0 0 0 0 0 0 -2.7874 10.6388 -1.5625 H 0 0 0 0 0 0 -2.1414 6.9851 -4.1690 H 0 0 0 0 0 0 -2.4573 0.6309 -1.6869 H 0 0 0 0 0 0 -2.8990 0.8003 -0.0117 H 0 0 0 0 0 0 -0.5970 -0.1385 -0.2023 H 0 0 0 0 0 0 -0.0742 1.2419 -1.1489 H 0 0 0 0 0 0 0.0028 3.4586 -0.0024 H 0 0 0 0 0 0 -0.4654 3.5075 1.6870 H 0 0 0 0 0 0 -2.3329 4.3754 0.2673 H 0 0 0 0 0 0 -2.8189 2.9283 1.1014 H 0 0 0 0 0 0 -2.4580 2.5677 -6.4008 H 0 0 0 0 0 0 -2.6809 1.2862 -5.2719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04306131 > -65.8514 > 9.58207e-05 > 1 > ZINC04306131-897 $$$$ ZINC04306149 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.8300 -3.0582 -2.0745 C 0 0 0 0 0 0 3.2202 -2.1271 -3.1238 C 0 0 2 0 0 0 3.3647 -1.0938 -2.8022 H 0 0 0 0 0 0 1.7191 -2.4007 -3.3436 C 0 0 0 0 0 0 1.2143 -1.5193 -4.3942 N 0 0 0 0 0 0 1.9400 -1.7854 -5.6342 C 0 0 0 0 0 0 3.4422 -1.5143 -5.4166 C 0 0 1 0 0 0 3.5943 -0.4658 -5.1534 H 0 0 0 0 0 0 3.9158 -2.3396 -4.3522 O 0 0 0 0 0 0 4.2735 -1.8344 -6.6602 C 0 0 0 0 0 0 0.6220 -0.2924 -4.1220 C 0 0 0 0 0 0 0.4612 0.5459 -5.1382 N 0 0 0 0 0 0 -0.1014 1.7331 -4.8791 C 0 0 0 0 0 0 -0.5164 2.1156 -3.5811 C 0 0 0 0 0 0 -0.2924 1.1354 -2.5825 C 0 0 0 0 0 0 0.2802 -0.0495 -2.8648 N 0 0 0 0 0 0 -0.6059 1.3160 -1.2834 N 0 0 0 0 0 0 -0.4284 0.3793 -0.1884 C 0 0 0 0 0 0 -0.9404 0.9376 1.1007 C 0 0 0 0 0 0 -0.9249 0.4797 2.3886 C 0 0 0 0 0 0 -1.5777 1.4681 3.1771 C 0 0 0 0 0 0 -1.9458 2.4587 2.3118 C 0 0 0 0 0 0 -1.5653 2.1517 1.0422 O 0 0 0 0 0 0 -1.1277 3.4334 -3.2900 N 0 3 0 0 0 0 -0.7599 4.4060 -3.9433 O 0 0 0 0 0 0 -1.9733 3.5065 -2.4031 O 0 5 0 0 0 0 -0.2335 2.4925 -5.9771 N 0 0 0 0 0 0 4.8918 -2.8498 -1.9433 H 0 0 0 0 0 0 3.3430 -2.9326 -1.1074 H 0 0 0 0 0 0 3.7301 -4.1026 -2.3704 H 0 0 0 0 0 0 1.1675 -2.2782 -2.4111 H 0 0 0 0 0 0 1.5670 -3.4374 -3.6456 H 0 0 0 0 0 0 1.7841 -2.8258 -5.9211 H 0 0 0 0 0 0 1.5602 -1.1878 -6.4634 H 0 0 0 0 0 0 3.9630 -1.2240 -7.5083 H 0 0 0 0 0 0 5.3308 -1.6409 -6.4787 H 0 0 0 0 0 0 4.1709 -2.8824 -6.9424 H 0 0 0 0 0 0 -1.1379 2.1437 -1.0326 H 0 0 0 0 0 0 -0.9494 -0.5497 -0.4240 H 0 0 0 0 0 0 0.6305 0.1351 -0.0950 H 0 0 0 0 0 0 -0.4957 -0.4539 2.7218 H 0 0 0 0 0 0 -1.7567 1.4564 4.2426 H 0 0 0 0 0 0 -2.4595 3.4030 2.4239 H 0 0 0 0 0 0 0.2300 2.1962 -6.8218 H 0 0 0 0 0 0 -0.4172 3.4834 -5.8789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04306149 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > -90.1464 > 6.20222e-05 > 1 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > ZINC04306149-898 $$$$ ZINC04306201 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.8087 5.0170 -1.4877 C 0 0 0 0 0 0 5.2982 4.7880 -1.5634 C 0 0 0 0 0 0 5.0029 3.5469 -0.9395 O 0 0 0 0 0 0 3.6878 3.1405 -0.8829 C 0 0 0 0 0 0 3.4279 1.9128 -0.2441 C 0 0 0 0 0 0 2.1147 1.4169 -0.1379 C 0 0 0 0 0 0 1.0316 2.1482 -0.6663 C 0 0 0 0 0 0 1.2868 3.3748 -1.3170 C 0 0 0 0 0 0 2.6007 3.8703 -1.4227 C 0 0 0 0 0 0 -0.2103 1.6346 -0.5646 N 0 0 0 0 0 0 -1.4624 2.1546 -0.3379 C 0 0 0 0 0 0 -1.6156 3.4694 -0.2887 N 0 0 0 0 0 0 -2.8510 3.9246 -0.0439 C 0 0 0 0 0 0 -3.9533 3.0655 0.1470 C 0 0 0 0 0 0 -3.6687 1.6793 0.0412 C 0 0 0 0 0 0 -2.4078 1.2477 -0.1875 N 0 0 0 0 0 0 -4.5986 0.6832 0.1115 N 0 0 0 0 0 0 -5.9407 0.7248 -0.4693 C 0 0 0 0 0 0 -6.5861 -0.6325 -0.1919 C 0 0 0 0 0 0 -5.3964 -1.5744 -0.1109 C 0 0 0 0 0 0 -4.3004 -0.6981 0.4938 C 0 0 0 0 0 0 -5.2816 3.5917 0.4871 N 0 3 0 0 0 0 -5.8211 4.3426 -0.3205 O 0 0 0 0 0 0 -5.7700 3.2777 1.5675 O 0 5 0 0 0 0 -2.9166 5.2638 0.0102 N 0 0 0 0 0 0 7.1471 5.0436 -0.4517 H 0 0 0 0 0 0 7.3496 4.2188 -1.9964 H 0 0 0 0 0 0 7.0849 5.9617 -1.9559 H 0 0 0 0 0 0 4.9813 4.7745 -2.6074 H 0 0 0 0 0 0 4.7780 5.6025 -1.0570 H 0 0 0 0 0 0 4.2488 1.3464 0.1699 H 0 0 0 0 0 0 1.9520 0.4728 0.3609 H 0 0 0 0 0 0 0.4763 3.9472 -1.7434 H 0 0 0 0 0 0 2.7449 4.8137 -1.9252 H 0 0 0 0 0 0 -0.2328 0.6328 -0.4760 H 0 0 0 0 0 0 -6.5688 1.5137 -0.0607 H 0 0 0 0 0 0 -5.8513 0.8938 -1.5435 H 0 0 0 0 0 0 -7.3127 -0.9212 -0.9521 H 0 0 0 0 0 0 -7.0991 -0.6050 0.7707 H 0 0 0 0 0 0 -5.1047 -1.8871 -1.1146 H 0 0 0 0 0 0 -5.5963 -2.4708 0.4770 H 0 0 0 0 0 0 -3.3175 -1.0321 0.1587 H 0 0 0 0 0 0 -4.3137 -0.7624 1.5825 H 0 0 0 0 0 0 -2.0983 5.7850 -0.2642 H 0 0 0 0 0 0 -3.8059 5.7381 -0.0618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC04306201 > -57.2628 > 0.000102117 > 1 > ZINC04306201-899 $$$$ ZINC04306213 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -8.7017 2.0703 0.2343 C 0 0 0 0 0 0 -8.0238 2.4458 1.4102 C 0 0 0 0 0 0 -6.7795 3.1007 1.3282 C 0 0 0 0 0 0 -6.2091 3.3831 0.0690 C 0 0 0 0 0 0 -6.8901 3.0039 -1.1071 C 0 0 0 0 0 0 -8.1343 2.3491 -1.0241 C 0 0 0 0 0 0 -4.8679 4.0842 -0.0194 C 0 0 0 0 0 0 -3.7013 3.0878 -0.0132 C 0 0 0 0 0 0 -2.4117 3.7541 -0.0999 N 0 0 0 0 0 0 -1.1831 3.1496 -0.1058 C 0 0 0 0 0 0 -1.1436 1.8288 -0.0382 N 0 0 0 0 0 0 0.0722 1.2663 -0.0342 C 0 0 0 0 0 0 1.2606 2.0239 -0.1056 C 0 0 0 0 0 0 1.0815 3.4285 -0.2057 C 0 0 0 0 0 0 -0.1570 3.9711 -0.1907 N 0 0 0 0 0 0 2.0888 4.3343 -0.3662 N 0 0 0 0 0 0 3.2678 4.1591 -1.2144 C 0 0 0 0 0 0 4.0758 5.4530 -1.1222 C 0 0 0 0 0 0 3.0189 6.5037 -0.8247 C 0 0 0 0 0 0 2.0015 5.7424 0.0240 C 0 0 0 0 0 0 2.5801 1.3842 -0.0235 N 0 3 0 0 0 0 2.8714 0.5654 -0.8906 O 0 0 0 0 0 0 3.3099 1.6793 0.9173 O 0 5 0 0 0 0 0.0316 -0.0718 0.0571 N 0 0 0 0 0 0 -9.6559 1.5674 0.2977 H 0 0 0 0 0 0 -8.4579 2.2305 2.3758 H 0 0 0 0 0 0 -6.2647 3.3827 2.2355 H 0 0 0 0 0 0 -6.4606 3.2114 -2.0768 H 0 0 0 0 0 0 -8.6533 2.0596 -1.9264 H 0 0 0 0 0 0 -4.7774 4.7783 0.8173 H 0 0 0 0 0 0 -4.8447 4.6888 -0.9272 H 0 0 0 0 0 0 -3.7940 2.3936 -0.8497 H 0 0 0 0 0 0 -3.7245 2.4858 0.8964 H 0 0 0 0 0 0 -2.3812 4.7588 -0.1560 H 0 0 0 0 0 0 3.8947 3.3191 -0.9226 H 0 0 0 0 0 0 2.9374 3.9865 -2.2399 H 0 0 0 0 0 0 4.6483 5.6623 -2.0264 H 0 0 0 0 0 0 4.7760 5.3896 -0.2878 H 0 0 0 0 0 0 2.5509 6.8296 -1.7548 H 0 0 0 0 0 0 3.4177 7.3849 -0.3210 H 0 0 0 0 0 0 1.0034 6.1620 -0.1092 H 0 0 0 0 0 0 2.2498 5.8200 1.0832 H 0 0 0 0 0 0 0.8399 -0.6226 -0.1967 H 0 0 0 0 0 0 -0.8681 -0.5148 -0.0488 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC04306213 > -57.7814 > 0.000109595 > 1 > ZINC04306213-900 $$$$ ZINC04306274 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.5808 -0.5080 -0.0998 C 0 0 0 0 0 0 -6.1209 0.4518 0.8400 O 0 0 0 0 0 0 -4.7674 0.5224 1.0906 C 0 0 0 0 0 0 -3.7970 -0.2952 0.4629 C 0 0 0 0 0 0 -2.4313 -0.1504 0.7745 C 0 0 0 0 0 0 -2.0063 0.8098 1.7240 C 0 0 0 0 0 0 -2.9729 1.6158 2.3617 C 0 0 0 0 0 0 -4.3395 1.4768 2.0335 C 0 0 0 0 0 0 -2.5279 2.5251 3.2515 N 0 0 0 0 0 0 -2.9006 2.9479 4.4813 C 0 0 0 0 0 0 -2.0717 3.7554 5.3023 C 0 0 0 0 0 0 -2.6399 4.1048 6.5518 C 0 0 0 0 0 0 -3.8615 3.7091 6.9300 N 0 0 0 0 0 0 -4.5424 2.9586 6.0742 C 0 0 0 0 0 0 -4.1270 2.5662 4.8812 N 0 0 0 0 0 0 -5.8091 2.5503 6.4611 N 0 0 0 0 0 0 -6.7122 1.7474 5.6462 C 0 0 0 0 0 0 -8.0637 1.7605 6.3631 C 0 0 0 0 0 0 -7.6845 1.9699 7.8250 C 0 0 0 0 0 0 -6.4329 2.8465 7.7436 C 0 0 0 0 0 0 -2.0245 4.8424 7.4886 N 0 0 0 0 0 0 -0.7228 4.2018 4.8854 N 0 3 0 0 0 0 -0.3354 5.3103 5.2453 O 0 0 0 0 0 0 -0.0447 3.4489 4.1923 O 0 5 0 0 0 0 -0.6874 1.0209 2.0748 O 0 0 0 0 0 0 0.3094 0.2182 1.4612 C 0 0 0 0 0 0 -6.3363 -1.5233 0.2153 H 0 0 0 0 0 0 -7.6656 -0.4406 -0.1805 H 0 0 0 0 0 0 -6.1647 -0.3258 -1.0915 H 0 0 0 0 0 0 -4.0738 -1.0404 -0.2667 H 0 0 0 0 0 0 -1.7268 -0.7900 0.2668 H 0 0 0 0 0 0 -5.0780 2.1046 2.5092 H 0 0 0 0 0 0 -1.5254 2.6279 3.1182 H 0 0 0 0 0 0 -6.7896 2.1407 4.6314 H 0 0 0 0 0 0 -6.3125 0.7346 5.5800 H 0 0 0 0 0 0 -8.6419 0.8516 6.1940 H 0 0 0 0 0 0 -8.6558 2.6068 6.0121 H 0 0 0 0 0 0 -7.4308 1.0109 8.2790 H 0 0 0 0 0 0 -8.4816 2.4219 8.4158 H 0 0 0 0 0 0 -5.7499 2.6529 8.5721 H 0 0 0 0 0 0 -6.6939 3.9052 7.7660 H 0 0 0 0 0 0 -1.2312 5.4118 7.2217 H 0 0 0 0 0 0 -2.5842 5.1782 8.2569 H 0 0 0 0 0 0 0.1629 -0.8395 1.6844 H 0 0 0 0 0 0 1.2877 0.5038 1.8478 H 0 0 0 0 0 0 0.3276 0.3619 0.3801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC04306274 > -53.3105 > 8.81826e-05 > 1 > ZINC04306274-901 $$$$ ZINC04306340 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -8.2829 -2.9613 -0.9707 C 0 0 0 0 0 0 -8.2156 -1.6644 -0.1480 C 0 0 0 0 0 0 -7.2085 0.5872 -0.0521 C 0 0 0 0 0 0 -6.0590 1.4723 -0.5570 C 0 0 0 0 0 0 -4.7309 0.9127 -0.2761 N 0 0 0 0 0 0 -4.5681 -0.5267 -0.5237 C 0 0 0 0 0 0 -5.7502 -1.3677 -0.0197 C 0 0 0 0 0 0 -3.6192 1.7434 -0.0938 C 0 0 0 0 0 0 -3.8325 3.0494 -0.0890 N 0 0 0 0 0 0 -2.7640 3.8488 0.0626 C 0 0 0 0 0 0 -1.4490 3.3432 0.2108 C 0 0 0 0 0 0 -1.3546 1.9285 0.1915 C 0 0 0 0 0 0 -2.4471 1.1517 0.0426 N 0 0 0 0 0 0 -0.1838 1.2608 0.3226 N 0 0 0 0 0 0 0.1960 -0.0298 0.2786 C 0 0 0 0 0 0 -0.4783 -1.0183 1.0290 C 0 0 0 0 0 0 -0.0543 -2.3601 0.9772 C 0 0 0 0 0 0 1.0473 -2.7197 0.1799 C 0 0 0 0 0 0 1.7308 -1.7370 -0.5596 C 0 0 0 0 0 0 1.3099 -0.3937 -0.5072 C 0 0 0 0 0 0 1.4468 -4.0105 0.1246 F 0 0 0 0 0 0 -0.2653 4.2206 0.3733 N 0 3 0 0 0 0 0.8130 3.8276 -0.0631 O 0 0 0 0 0 0 -0.4074 5.2980 0.9425 O 0 5 0 0 0 0 -3.0834 5.1507 0.0322 N 0 0 0 0 0 0 -8.2844 -2.7632 -2.0435 H 0 0 0 0 0 0 -7.4593 -3.6413 -0.7522 H 0 0 0 0 0 0 -9.2023 -3.5049 -0.7458 H 0 0 0 0 0 0 -8.2145 -1.8905 0.9203 H 0 0 0 0 0 0 -9.1340 -1.1057 -0.3389 H 0 0 0 0 0 0 -7.2503 0.6246 1.0386 H 0 0 0 0 0 0 -8.1542 0.9944 -0.4145 H 0 0 0 0 0 0 -6.1765 2.4574 -0.1018 H 0 0 0 0 0 0 -6.1391 1.6303 -1.6337 H 0 0 0 0 0 0 -4.4247 -0.6706 -1.5956 H 0 0 0 0 0 0 -3.6644 -0.9149 -0.0503 H 0 0 0 0 0 0 -5.7423 -1.3947 1.0719 H 0 0 0 0 0 0 -5.6135 -2.3958 -0.3560 H 0 0 0 0 0 0 0.6031 1.8954 0.2197 H 0 0 0 0 0 0 -1.3196 -0.7516 1.6510 H 0 0 0 0 0 0 -0.5661 -3.1171 1.5517 H 0 0 0 0 0 0 2.5800 -2.0177 -1.1651 H 0 0 0 0 0 0 1.8485 0.3467 -1.0814 H 0 0 0 0 0 0 -2.4005 5.8447 0.3171 H 0 0 0 0 0 0 -4.0498 5.4355 0.0539 H 0 0 0 0 0 0 -7.0434 -0.8179 -0.4959 N 0 3 0 0 0 0 -6.9847 -0.7791 -1.5037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 46 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 3 22 1 24 -1 46 1 M END > ZINC04306340 > -42.2703 > 6.78885e-05 > 1 > ZINC04306340-902 $$$$ ZINC04306344 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.5777 -1.0924 0.8817 C 0 0 0 0 0 0 -0.1346 -2.4285 0.8447 C 0 0 0 0 0 0 1.0547 -2.7571 0.1695 C 0 0 0 0 0 0 1.8026 -1.7494 -0.4665 C 0 0 0 0 0 0 1.3605 -0.4125 -0.4309 C 0 0 0 0 0 0 0.1629 -0.0770 0.2357 C 0 0 0 0 0 0 -0.2241 1.2129 0.2668 N 0 0 0 0 0 0 -1.3946 1.8840 0.1295 C 0 0 0 0 0 0 -1.4742 3.2997 0.1412 C 0 0 0 0 0 0 -2.7847 3.8134 -0.0128 C 0 0 0 0 0 0 -3.8585 3.0275 -0.1545 N 0 0 0 0 0 0 -3.6670 1.7134 -0.1470 C 0 0 0 0 0 0 -2.4908 1.1183 -0.0131 N 0 0 0 0 0 0 -4.7893 0.8937 -0.2932 N 0 0 0 0 0 0 -4.6895 -0.5596 -0.4942 C 0 0 0 0 0 0 -5.7376 -1.3362 0.3211 C 0 0 0 0 0 0 -7.1528 -0.8280 0.0288 C 0 0 0 0 0 0 -7.2122 0.6813 0.2838 C 0 0 0 0 0 0 -6.1387 1.4267 -0.5285 C 0 0 0 0 0 0 -3.0926 5.1185 -0.0542 N 0 0 0 0 0 0 -0.2849 4.1687 0.3031 N 0 3 0 0 0 0 0.7932 3.7705 -0.1313 O 0 0 0 0 0 0 -0.4169 5.2472 0.8744 O 0 5 0 0 0 0 1.4809 -4.0407 0.1340 F 0 0 0 0 0 0 -1.4914 -0.8553 1.4072 H 0 0 0 0 0 0 -0.7053 -3.2028 1.3346 H 0 0 0 0 0 0 2.7160 -2.0065 -0.9815 H 0 0 0 0 0 0 1.9480 0.3466 -0.9267 H 0 0 0 0 0 0 0.5592 1.8488 0.1657 H 0 0 0 0 0 0 -4.8180 -0.7644 -1.5574 H 0 0 0 0 0 0 -3.7029 -0.9431 -0.2343 H 0 0 0 0 0 0 -5.5203 -1.2312 1.3850 H 0 0 0 0 0 0 -5.6681 -2.4010 0.0961 H 0 0 0 0 0 0 -7.8799 -1.3480 0.6530 H 0 0 0 0 0 0 -7.4162 -1.0398 -1.0082 H 0 0 0 0 0 0 -7.0661 0.8808 1.3463 H 0 0 0 0 0 0 -8.2014 1.0650 0.0317 H 0 0 0 0 0 0 -6.2047 2.4872 -0.2857 H 0 0 0 0 0 0 -6.3547 1.3483 -1.5944 H 0 0 0 0 0 0 -2.4236 5.7962 0.2897 H 0 0 0 0 0 0 -4.0664 5.3728 0.0049 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 12 13 1 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 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC04306344 > -63.6472 > 8.1147e-05 > 1 > ZINC04306344-903 $$$$ ZINC04306345 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.7959 10.0729 0.2277 C 0 0 0 0 0 0 1.8596 8.5451 0.3513 C 0 0 2 0 0 0 1.7169 8.2938 1.4038 H 0 0 0 0 0 0 3.2285 8.0029 -0.0887 C 0 0 0 0 0 0 3.2448 6.4741 0.0203 C 0 0 0 0 0 0 2.0825 5.8519 -0.7704 C 0 0 0 0 0 0 0.7856 6.4054 -0.3591 N 0 0 0 0 0 0 0.7298 7.8696 -0.4519 C 0 0 0 0 0 0 -0.3274 5.6126 -0.0719 C 0 0 0 0 0 0 -1.4822 6.2285 0.1517 N 0 0 0 0 0 0 -2.5483 5.4691 0.4303 C 0 0 0 0 0 0 -2.4868 4.0559 0.4935 C 0 0 0 0 0 0 -1.2028 3.5130 0.2341 C 0 0 0 0 0 0 -0.1481 4.3003 -0.0421 N 0 0 0 0 0 0 -0.9506 2.1806 0.2542 N 0 0 0 0 0 0 0.1102 1.3914 -0.0033 C 0 0 0 0 0 0 -0.0917 0.1907 -0.7166 C 0 0 0 0 0 0 0.9934 -0.6659 -0.9864 C 0 0 0 0 0 0 2.2846 -0.3314 -0.5389 C 0 0 0 0 0 0 2.4916 0.8586 0.1818 C 0 0 0 0 0 0 1.4077 1.7157 0.4529 C 0 0 0 0 0 0 3.3257 -1.1554 -0.7992 F 0 0 0 0 0 0 -3.6652 3.2139 0.8069 N 0 3 0 0 0 0 -4.5267 3.6625 1.5577 O 0 0 0 0 0 0 -3.7297 2.0916 0.3114 O 0 5 0 0 0 0 -3.6617 6.1936 0.6183 N 0 0 0 0 0 0 0.8355 10.4544 0.5757 H 0 0 0 0 0 0 2.5739 10.5486 0.8254 H 0 0 0 0 0 0 1.9263 10.3939 -0.8063 H 0 0 0 0 0 0 3.4335 8.2982 -1.1186 H 0 0 0 0 0 0 4.0230 8.4284 0.5252 H 0 0 0 0 0 0 4.1946 6.0827 -0.3455 H 0 0 0 0 0 0 3.1715 6.1776 1.0675 H 0 0 0 0 0 0 2.1255 4.7686 -0.6569 H 0 0 0 0 0 0 2.2122 6.0434 -1.8359 H 0 0 0 0 0 0 0.7986 8.1461 -1.5045 H 0 0 0 0 0 0 -0.2254 8.2614 -0.1030 H 0 0 0 0 0 0 -1.8210 1.6605 0.2664 H 0 0 0 0 0 0 -1.0753 -0.0830 -1.0701 H 0 0 0 0 0 0 0.8394 -1.5816 -1.5372 H 0 0 0 0 0 0 3.4826 1.1117 0.5269 H 0 0 0 0 0 0 1.5821 2.6245 1.0105 H 0 0 0 0 0 0 -3.5608 7.1918 0.7184 H 0 0 0 0 0 0 -4.4584 5.7682 1.0758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04306345 > 2_R_8_4_1_3 > -67.6448 > 7.50266e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC04306345-904 $$$$ ZINC04306374 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.2359 7.2855 1.9465 C 0 0 0 0 0 0 -3.1267 6.3588 1.4461 C 0 0 2 0 0 0 -3.4097 5.9736 0.4646 H 0 0 0 0 0 0 -2.8664 5.1876 2.4131 C 0 0 0 0 0 0 -1.7707 4.3698 1.8975 N 0 0 0 0 0 0 -0.5633 5.1861 1.8046 C 0 0 0 0 0 0 -0.8187 6.3689 0.8476 C 0 0 1 0 0 0 -1.0444 5.9923 -0.1520 H 0 0 0 0 0 0 -1.9306 7.1287 1.3231 O 0 0 0 0 0 0 0.3844 7.3094 0.7575 C 0 0 0 0 0 0 -1.9857 3.2730 1.0738 C 0 0 0 0 0 0 -0.9187 2.6761 0.5591 N 0 0 0 0 0 0 -1.1267 1.6239 -0.2427 C 0 0 0 0 0 0 -2.4223 1.1477 -0.5619 C 0 0 0 0 0 0 -3.4800 1.8751 0.0408 C 0 0 0 0 0 0 -3.2424 2.9252 0.8460 N 0 0 0 0 0 0 -4.7882 1.5811 -0.1611 N 0 0 0 0 0 0 -5.9686 2.0709 0.2745 C 0 0 0 0 0 0 -6.2091 3.4617 0.3543 C 0 0 0 0 0 0 -7.4552 3.9468 0.7966 C 0 0 0 0 0 0 -8.4750 3.0445 1.1552 C 0 0 0 0 0 0 -8.2474 1.6587 1.0683 C 0 0 0 0 0 0 -7.0006 1.1739 0.6261 C 0 0 0 0 0 0 -9.2289 0.7907 1.4086 F 0 0 0 0 0 0 -2.6552 -0.0118 -1.4549 N 0 3 0 0 0 0 -3.6482 -0.7081 -1.2598 O 0 0 0 0 0 0 -1.8562 -0.2273 -2.3616 O 0 5 0 0 0 0 0.0169 1.0798 -0.6852 N 0 0 0 0 0 0 -4.3952 8.1089 1.2503 H 0 0 0 0 0 0 -5.1784 6.7477 2.0503 H 0 0 0 0 0 0 -3.9823 7.7138 2.9163 H 0 0 0 0 0 0 -3.7730 4.5988 2.5585 H 0 0 0 0 0 0 -2.5959 5.5670 3.3989 H 0 0 0 0 0 0 -0.3051 5.5543 2.7980 H 0 0 0 0 0 0 0.2946 4.6032 1.4684 H 0 0 0 0 0 0 1.2657 6.7861 0.3866 H 0 0 0 0 0 0 0.1777 8.1377 0.0798 H 0 0 0 0 0 0 0.6273 7.7308 1.7332 H 0 0 0 0 0 0 -4.8815 0.6649 -0.5866 H 0 0 0 0 0 0 -5.4377 4.1670 0.0793 H 0 0 0 0 0 0 -7.6277 5.0111 0.8590 H 0 0 0 0 0 0 -9.4330 3.4099 1.4948 H 0 0 0 0 0 0 -6.8504 0.1060 0.5695 H 0 0 0 0 0 0 -0.0007 0.4349 -1.4657 H 0 0 0 0 0 0 0.8804 1.5723 -0.5174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC04306374 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > -70.0383 > 5.6623e-05 > 1 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > ZINC04306374-905 $$$$ ZINC04316980 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.9636 5.0204 7.6507 C 0 0 0 0 0 0 -3.7818 3.6121 7.6230 O 0 0 0 0 0 0 -3.6038 2.9528 8.8243 C 0 0 0 0 0 0 -3.6094 3.5968 10.0870 C 0 0 0 0 0 0 -3.4243 2.8538 11.2679 C 0 0 0 0 0 0 -3.2343 1.4623 11.2017 C 0 0 0 0 0 0 -3.2268 0.8113 9.9547 C 0 0 0 0 0 0 -3.4071 1.5542 8.7631 C 0 0 0 0 0 0 -3.4204 0.9889 7.4611 N 0 0 0 0 0 0 -3.1483 -0.2576 7.0400 C 0 0 0 0 0 0 -2.8409 -1.1927 7.7753 O 0 0 0 0 0 0 -3.2585 -0.5007 5.5364 C 0 0 0 0 0 0 -2.6954 0.9022 4.5176 S 0 0 0 0 0 0 -3.0049 0.3395 2.8314 C 0 0 0 0 0 0 -2.6429 1.2012 1.6746 C 0 0 0 0 0 0 -2.9189 0.7128 0.4518 C 0 0 0 0 0 0 -3.5109 -0.5406 0.3229 N 0 0 0 0 0 0 -3.7075 -0.8875 -0.6042 H 0 0 0 0 0 0 -3.8284 -1.3127 1.3853 C 0 0 0 0 0 0 -4.3459 -2.4091 1.1969 O 0 0 0 0 0 0 -3.5486 -0.8122 2.6652 N 0 0 0 0 0 0 -2.6337 1.4481 -0.8464 C 0 0 0 0 0 0 -2.3463 2.9410 -0.6017 C 0 0 0 0 0 0 -1.4015 3.1434 0.5951 C 0 0 0 0 0 0 -1.9971 2.5642 1.8943 C 0 0 0 0 0 0 -3.1001 5.5257 8.0854 H 0 0 0 0 0 0 -4.0808 5.3880 6.6313 H 0 0 0 0 0 0 -4.8618 5.2958 8.2050 H 0 0 0 0 0 0 -3.7546 4.6618 10.1791 H 0 0 0 0 0 0 -3.4300 3.3519 12.2267 H 0 0 0 0 0 0 -3.0948 0.8896 12.1073 H 0 0 0 0 0 0 -3.0837 -0.2581 9.9420 H 0 0 0 0 0 0 -3.6205 1.6613 6.7346 H 0 0 0 0 0 0 -4.2989 -0.7263 5.3018 H 0 0 0 0 0 0 -2.6741 -1.3840 5.2756 H 0 0 0 0 0 0 -3.4634 1.3282 -1.5442 H 0 0 0 0 0 0 -1.7604 0.9837 -1.3065 H 0 0 0 0 0 0 -3.2841 3.4649 -0.4110 H 0 0 0 0 0 0 -1.9216 3.3895 -1.5006 H 0 0 0 0 0 0 -0.4484 2.6560 0.3835 H 0 0 0 0 0 0 -1.1792 4.2030 0.7284 H 0 0 0 0 0 0 -1.2161 2.4976 2.6524 H 0 0 0 0 0 0 -2.7627 3.2371 2.2820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 21 2 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 16 22 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 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC04316980 > -22.793 > 0.000132837 > 1 > ZINC04316980-906 $$$$ ZINC04316980 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.8095 -0.6671 8.4054 C 0 0 0 0 0 0 -3.0587 0.6692 7.9951 O 0 0 0 0 0 0 -3.2998 1.6187 8.9694 C 0 0 0 0 0 0 -3.3133 1.3376 10.3587 C 0 0 0 0 0 0 -3.5671 2.3605 11.2915 C 0 0 0 0 0 0 -3.8097 3.6726 10.8487 C 0 0 0 0 0 0 -3.7991 3.9645 9.4726 C 0 0 0 0 0 0 -3.5445 2.9398 8.5293 C 0 0 0 0 0 0 -3.5128 3.1359 7.1237 N 0 0 0 0 0 0 -3.6998 4.2373 6.3786 C 0 0 0 0 0 0 -3.9503 5.3524 6.8290 O 0 0 0 0 0 0 -3.5883 4.0667 4.8647 C 0 0 0 0 0 0 -3.2162 2.3724 4.3025 S 0 0 0 0 0 0 -3.1484 2.4542 2.5403 C 0 0 0 0 0 0 -2.8802 1.3191 1.7574 C 0 0 0 0 0 0 -2.8346 1.5456 0.3692 C 0 0 0 0 0 0 -3.0494 2.7615 -0.1534 N 0 0 0 0 0 0 -3.6720 5.5364 0.8984 H 0 0 0 0 0 0 -3.2985 3.7410 0.6965 C 0 0 0 0 0 0 -3.5135 4.9599 0.1714 O 0 0 0 0 0 0 -3.3612 3.6702 2.0125 N 0 0 0 0 0 0 -2.5545 0.4280 -0.6202 C 0 0 0 0 0 0 -1.9144 -0.8039 0.0381 C 0 0 0 0 0 0 -2.6478 -1.1942 1.3282 C 0 0 0 0 0 0 -2.6241 -0.0571 2.3633 C 0 0 0 0 0 0 -3.6618 -1.0848 8.9430 H 0 0 0 0 0 0 -2.6397 -1.2874 7.5254 H 0 0 0 0 0 0 -1.9184 -0.7326 9.0312 H 0 0 0 0 0 0 -3.1317 0.3439 10.7371 H 0 0 0 0 0 0 -3.5757 2.1382 12.3488 H 0 0 0 0 0 0 -4.0048 4.4594 11.5630 H 0 0 0 0 0 0 -3.9892 4.9822 9.1693 H 0 0 0 0 0 0 -3.3151 2.2959 6.5957 H 0 0 0 0 0 0 -2.8108 4.7376 4.4989 H 0 0 0 0 0 0 -4.5259 4.3897 4.4119 H 0 0 0 0 0 0 -1.9147 0.8010 -1.4209 H 0 0 0 0 0 0 -3.5026 0.1505 -1.0815 H 0 0 0 0 0 0 -0.8748 -0.5791 0.2799 H 0 0 0 0 0 0 -1.8976 -1.6368 -0.6649 H 0 0 0 0 0 0 -3.6833 -1.4360 1.0822 H 0 0 0 0 0 0 -2.2191 -2.1005 1.7585 H 0 0 0 0 0 0 -3.3561 -0.2635 3.1454 H 0 0 0 0 0 0 -1.6481 -0.0266 2.8500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 25 1 0 0 0 15 16 2 0 0 0 16 22 1 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 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC04316980 > -143.056 > 0.000154617 > 1 > ZINC04316980-907 $$$$ ZINC04317187 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.9463 2.3050 0.8488 C 0 0 0 0 0 0 9.3752 1.2879 0.0383 O 0 0 0 0 0 0 8.0030 1.2420 -0.0760 C 0 0 0 0 0 0 7.1206 2.1526 0.5528 C 0 0 0 0 0 0 5.7301 2.0293 0.3798 C 0 0 0 0 0 0 5.2013 0.9920 -0.4191 C 0 0 0 0 0 0 6.0675 0.0825 -1.0596 C 0 0 0 0 0 0 7.4660 0.2161 -0.8784 C 0 0 0 0 0 0 5.4727 -0.8922 -1.8390 O 0 0 0 0 0 0 6.3174 -1.8393 -2.4789 C 0 0 0 0 0 0 3.8846 0.8116 -0.6363 N 0 0 0 0 0 0 2.7088 1.2694 -0.0633 C 0 0 0 0 0 0 1.5694 0.7433 -0.6800 N 0 0 0 0 0 0 1.6473 0.1133 -1.4574 H 0 0 0 0 0 0 0.3104 1.0345 -0.3029 C 0 0 0 0 0 0 -0.6776 0.5464 -0.8529 O 0 0 0 0 0 0 0.2280 2.0061 0.8580 C 0 0 0 0 0 0 1.2795 2.4814 1.4204 N 0 0 0 0 0 0 2.6252 2.0960 0.9421 N 0 0 0 0 0 0 -1.1573 2.4058 1.3417 C 0 0 0 0 0 0 -1.7384 3.5944 0.5907 C 0 0 0 0 0 0 -1.3779 4.9096 0.9556 C 0 0 0 0 0 0 -1.9152 6.0096 0.2583 C 0 0 0 0 0 0 -2.8136 5.8004 -0.8048 C 0 0 0 0 0 0 -3.1744 4.4906 -1.1725 C 0 0 0 0 0 0 -2.6388 3.3887 -0.4771 C 0 0 0 0 0 0 -3.3287 6.8579 -1.4743 F 0 0 0 0 0 0 9.7064 3.2992 0.4692 H 0 0 0 0 0 0 9.6143 2.2232 1.8847 H 0 0 0 0 0 0 11.0315 2.2035 0.8421 H 0 0 0 0 0 0 7.4819 2.9576 1.1740 H 0 0 0 0 0 0 5.0839 2.7433 0.8683 H 0 0 0 0 0 0 8.1619 -0.4603 -1.3493 H 0 0 0 0 0 0 5.7071 -2.5450 -3.0424 H 0 0 0 0 0 0 6.9965 -1.3565 -3.1831 H 0 0 0 0 0 0 6.8966 -2.4120 -1.7531 H 0 0 0 0 0 0 3.8440 0.0764 -1.3282 H 0 0 0 0 0 0 -1.8337 1.5534 1.2669 H 0 0 0 0 0 0 -1.1043 2.6486 2.4033 H 0 0 0 0 0 0 -0.6822 5.0784 1.7659 H 0 0 0 0 0 0 -1.6384 7.0162 0.5343 H 0 0 0 0 0 0 -3.8614 4.3353 -1.9910 H 0 0 0 0 0 0 -2.9161 2.3860 -0.7723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04317187 > 17.1421 > 0.000111697 > 1 > ZINC04317187-908 $$$$ ZINC04317187 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.2328 3.3876 0.1595 C 0 0 0 0 0 0 8.8261 2.2150 -0.5313 O 0 0 0 0 0 0 7.5707 1.7090 -0.2758 C 0 0 0 0 0 0 6.6488 2.2867 0.6300 C 0 0 0 0 0 0 5.3853 1.7004 0.8259 C 0 0 0 0 0 0 5.0241 0.5373 0.1129 C 0 0 0 0 0 0 5.9380 -0.0650 -0.7757 C 0 0 0 0 0 0 7.2062 0.5361 -0.9667 C 0 0 0 0 0 0 5.5237 -1.2215 -1.4050 O 0 0 0 0 0 0 6.4119 -1.8385 -2.3262 C 0 0 0 0 0 0 3.8253 -0.0500 0.2791 N 0 0 0 0 0 0 2.5199 0.3884 0.2707 C 0 0 0 0 0 0 1.5409 -0.4459 0.4139 N 0 0 0 0 0 0 3.1132 2.3572 -0.0725 H 0 0 0 0 0 0 0.2311 0.0654 0.3974 C 0 0 0 0 0 0 -0.7589 -0.6523 0.5264 O 0 0 0 0 0 0 0.0404 1.5563 0.2117 C 0 0 0 0 0 0 1.0885 2.3151 0.0649 N 0 0 0 0 0 0 2.3153 1.7578 0.0863 N 0 0 0 0 0 0 -1.3695 2.1068 0.2006 C 0 0 0 0 0 0 -1.4734 3.6199 0.0421 C 0 0 0 0 0 0 -1.4820 4.4544 1.1811 C 0 0 0 0 0 0 -1.5765 5.8523 1.0331 C 0 0 0 0 0 0 -1.6644 6.4215 -0.2510 C 0 0 0 0 0 0 -1.6597 5.5932 -1.3889 C 0 0 0 0 0 0 -1.5654 4.1950 -1.2442 C 0 0 0 0 0 0 -1.7525 7.7647 -0.3916 F 0 0 0 0 0 0 8.5829 4.2326 -0.0716 H 0 0 0 0 0 0 9.2510 3.2288 1.2386 H 0 0 0 0 0 0 10.2429 3.6553 -0.1504 H 0 0 0 0 0 0 6.8904 3.1753 1.1933 H 0 0 0 0 0 0 4.7069 2.1422 1.5418 H 0 0 0 0 0 0 7.9324 0.1115 -1.6423 H 0 0 0 0 0 0 5.9376 -2.7268 -2.7436 H 0 0 0 0 0 0 6.6516 -1.1729 -3.1566 H 0 0 0 0 0 0 7.3348 -2.1564 -1.8391 H 0 0 0 0 0 0 3.9104 -1.0442 0.1086 H 0 0 0 0 0 0 -1.9317 1.6276 -0.6017 H 0 0 0 0 0 0 -1.8726 1.8145 1.1231 H 0 0 0 0 0 0 -1.4123 4.0269 2.1710 H 0 0 0 0 0 0 -1.5814 6.4926 1.9026 H 0 0 0 0 0 0 -1.7280 6.0353 -2.3716 H 0 0 0 0 0 0 -1.5596 3.5675 -2.1238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04317187 > 19.0183 > 0.000101521 > 1 > ZINC04317187-909 $$$$ ZINC04317187 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.9296 1.6179 1.4398 C 0 0 0 0 0 0 9.3331 1.2754 0.1972 O 0 0 0 0 0 0 7.9668 1.1019 0.1580 C 0 0 0 0 0 0 7.1162 1.2259 1.2821 C 0 0 0 0 0 0 5.7300 1.0312 1.1471 C 0 0 0 0 0 0 5.1717 0.7200 -0.1108 C 0 0 0 0 0 0 6.0075 0.5772 -1.2394 C 0 0 0 0 0 0 7.4026 0.7755 -1.0910 C 0 0 0 0 0 0 5.3973 0.2439 -2.4340 O 0 0 0 0 0 0 6.2108 0.1193 -3.5910 C 0 0 0 0 0 0 3.8543 0.5130 -0.2879 N 0 0 0 0 0 0 2.7064 1.0955 0.1780 C 0 0 0 0 0 0 1.6047 0.7505 -0.4834 N 0 0 0 0 0 0 -1.3283 1.7115 -0.6386 H 0 0 0 0 0 0 0.4621 1.3142 -0.0483 C 0 0 0 0 0 0 -0.6955 1.0114 -0.7060 O 0 0 0 0 0 0 0.4818 2.2065 1.0509 C 0 0 0 0 0 0 1.6505 2.5051 1.6663 N 0 0 0 0 0 0 2.7812 1.9415 1.2167 N 0 0 0 0 0 0 -0.7721 2.8492 1.6258 C 0 0 0 0 0 0 -1.5944 3.6050 0.5934 C 0 0 0 0 0 0 -1.0140 4.6689 -0.1306 C 0 0 0 0 0 0 -1.7693 5.3626 -1.0965 C 0 0 0 0 0 0 -3.1067 4.9991 -1.3410 C 0 0 0 0 0 0 -3.6895 3.9404 -0.6193 C 0 0 0 0 0 0 -2.9372 3.2441 0.3475 C 0 0 0 0 0 0 -3.8316 5.6656 -2.2685 F 0 0 0 0 0 0 9.5468 2.5668 1.8180 H 0 0 0 0 0 0 9.7695 0.8392 2.1869 H 0 0 0 0 0 0 11.0054 1.7276 1.3043 H 0 0 0 0 0 0 7.4987 1.4679 2.2613 H 0 0 0 0 0 0 5.1027 1.1224 2.0215 H 0 0 0 0 0 0 8.0747 0.6802 -1.9288 H 0 0 0 0 0 0 5.5836 -0.1330 -4.4459 H 0 0 0 0 0 0 6.7216 1.0550 -3.8222 H 0 0 0 0 0 0 6.9473 -0.6772 -3.4767 H 0 0 0 0 0 0 3.6792 0.0416 -1.1617 H 0 0 0 0 0 0 -1.3721 2.0651 2.0888 H 0 0 0 0 0 0 -0.5014 3.5407 2.4254 H 0 0 0 0 0 0 0.0129 4.9571 0.0501 H 0 0 0 0 0 0 -1.3268 6.1763 -1.6524 H 0 0 0 0 0 0 -4.7178 3.6695 -0.8099 H 0 0 0 0 0 0 -3.4026 2.4380 0.8979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04317187 > -22.789 > 0.000142822 > 1 > ZINC04317187-910 $$$$ ZINC04347637 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 4.5023 -8.3734 0.8223 C 0 0 0 0 0 0 3.3363 -8.0416 -0.1331 C 0 0 0 0 0 0 2.8305 -9.3478 -0.7692 C 0 0 0 0 0 0 3.7754 -7.0796 -1.2575 C 0 0 0 0 0 0 2.1966 -7.5386 0.5775 O 0 0 0 0 0 0 2.1866 -6.3935 1.2923 C 0 0 0 0 0 0 3.1309 -5.6215 1.4442 O 0 0 0 0 0 0 0.9263 -6.2260 1.8140 N 0 0 0 0 0 0 0.4843 -5.0658 2.5711 C 0 0 0 0 0 0 -0.6586 -4.3900 1.8206 C 0 0 0 0 0 0 -1.5248 -5.0687 1.2703 O 0 0 0 0 0 0 -0.6746 -3.0547 1.8044 N 0 0 0 0 0 0 -1.7345 -2.3765 1.1695 N 0 0 0 0 0 0 -1.6720 -1.2027 0.5036 C 0 0 0 0 0 0 -3.0639 -0.4586 -0.0115 S 0 0 0 0 0 0 -0.3846 -0.8035 0.3181 N 0 0 0 0 0 0 0.1099 0.4023 -0.2464 C 0 0 0 0 0 0 1.1941 0.3185 -1.1453 C 0 0 0 0 0 0 1.7560 1.4884 -1.6928 C 0 0 0 0 0 0 1.2476 2.7509 -1.3323 C 0 0 0 0 0 0 0.1805 2.8427 -0.4184 C 0 0 0 0 0 0 -0.3816 1.6737 0.1303 C 0 0 0 0 0 0 4.1798 -9.0351 1.6267 H 0 0 0 0 0 0 5.3152 -8.8710 0.2927 H 0 0 0 0 0 0 4.9241 -7.4792 1.2815 H 0 0 0 0 0 0 1.9912 -9.1632 -1.4409 H 0 0 0 0 0 0 3.6127 -9.8393 -1.3487 H 0 0 0 0 0 0 2.4913 -10.0538 -0.0102 H 0 0 0 0 0 0 4.1747 -6.1443 -0.8650 H 0 0 0 0 0 0 4.5579 -7.5248 -1.8726 H 0 0 0 0 0 0 2.9415 -6.8313 -1.9148 H 0 0 0 0 0 0 0.2297 -6.8937 1.5169 H 0 0 0 0 0 0 1.3026 -4.3645 2.7454 H 0 0 0 0 0 0 0.1248 -5.3937 3.5465 H 0 0 0 0 0 0 -0.0514 -2.4402 2.3069 H 0 0 0 0 0 0 -2.6043 -2.8892 1.2625 H 0 0 0 0 0 0 0.3069 -1.5200 0.4651 H 0 0 0 0 0 0 1.5949 -0.6428 -1.4321 H 0 0 0 0 0 0 2.5772 1.4171 -2.3911 H 0 0 0 0 0 0 1.6766 3.6485 -1.7543 H 0 0 0 0 0 0 -0.2090 3.8100 -0.1360 H 0 0 0 0 0 0 -1.1930 1.7624 0.8382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 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 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC04347637 > -48.9328 > 8.153e-05 > 1 > ZINC04347637-911 $$$$ ZINC04354241 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.9508 2.0592 0.4257 C 0 0 0 0 0 0 1.4927 1.5914 -0.7859 C 0 0 0 0 0 0 1.7803 0.2226 -0.9518 C 0 0 0 0 0 0 1.5339 -0.6930 0.1005 C 0 0 0 0 0 0 0.9794 -0.2147 1.3078 C 0 0 0 0 0 0 0.6925 1.1543 1.4720 C 0 0 0 0 0 0 1.7783 -2.0909 0.0072 N 0 0 0 0 0 0 2.5633 -2.7649 -0.8522 C 0 0 0 0 0 0 3.2338 -2.2463 -1.7412 O 0 0 0 0 0 0 2.6036 -4.2817 -0.6745 C 0 0 0 0 0 0 4.0455 -4.8354 -0.6154 C 0 0 2 0 0 0 4.7077 -4.2877 -1.2879 H 0 0 0 0 0 0 4.1135 -6.3165 -1.0389 C 0 0 0 0 0 0 3.7065 -6.6614 -2.1467 O 0 0 0 0 0 0 4.6461 -7.1715 -0.0848 N 0 0 0 0 0 0 4.9833 -6.5064 0.9625 C 0 0 0 0 0 0 4.7294 -4.7496 1.0423 S 0 0 0 0 0 0 5.5555 -7.0225 2.1112 N 0 0 0 0 0 0 5.8059 -8.4355 2.3577 C 0 0 0 0 0 0 4.4988 -9.2031 2.6500 C 0 0 0 0 0 0 4.7726 -10.6887 2.9331 C 0 0 0 0 0 0 5.7757 -10.8635 4.0838 C 0 0 0 0 0 0 7.0771 -10.0973 3.8008 C 0 0 0 0 0 0 6.7993 -8.6117 3.5218 C 0 0 0 0 0 0 0.7314 3.1100 0.5501 H 0 0 0 0 0 0 1.6875 2.2817 -1.5938 H 0 0 0 0 0 0 2.1830 -0.1005 -1.9001 H 0 0 0 0 0 0 0.7739 -0.8916 2.1240 H 0 0 0 0 0 0 0.2738 1.5112 2.4017 H 0 0 0 0 0 0 1.3389 -2.6513 0.7186 H 0 0 0 0 0 0 2.0440 -4.5896 0.2091 H 0 0 0 0 0 0 2.0710 -4.7000 -1.5297 H 0 0 0 0 0 0 5.8199 -6.4097 2.8673 H 0 0 0 0 0 0 6.2570 -8.8538 1.4553 H 0 0 0 0 0 0 3.9863 -8.7581 3.5038 H 0 0 0 0 0 0 3.8149 -9.1219 1.8040 H 0 0 0 0 0 0 5.1624 -11.1634 2.0314 H 0 0 0 0 0 0 3.8391 -11.2001 3.1704 H 0 0 0 0 0 0 5.9911 -11.9225 4.2321 H 0 0 0 0 0 0 5.3328 -10.5059 5.0144 H 0 0 0 0 0 0 7.5835 -10.5412 2.9424 H 0 0 0 0 0 0 7.7591 -10.1971 4.6460 H 0 0 0 0 0 0 7.7389 -8.1074 3.2915 H 0 0 0 0 0 0 6.4067 -8.1447 4.4263 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC04354241 > 11_R_17_13_10_12 > -4.88172 > 0.00011349 > 1 > 11_R_17_13_10_12 > 11_R_17_13_10_12 > ZINC04354241-912 $$$$ ZINC04355893 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.4118 7.4816 2.7357 C 0 0 0 0 0 0 6.7524 7.8771 3.9144 C 0 0 0 0 0 0 5.3492 7.9922 3.9282 C 0 0 0 0 0 0 4.6008 7.7149 2.7676 C 0 0 0 0 0 0 5.2605 7.3199 1.5791 C 0 0 0 0 0 0 6.6681 7.2041 1.5726 C 0 0 0 0 0 0 4.4796 7.0111 0.3077 C 0 0 0 0 0 0 3.8547 5.7013 0.3517 N 0 0 0 0 0 0 2.5221 5.3775 0.1886 C 0 0 0 0 0 0 2.5528 3.9776 0.3221 C 0 0 0 0 0 0 1.3006 3.3348 0.2150 C 0 0 0 0 0 0 0.2033 4.0931 -0.0081 N 0 0 0 0 0 0 0.3285 5.4191 -0.1288 C 0 0 0 0 0 0 1.4336 6.1640 -0.0483 N 0 0 0 0 0 0 -0.9460 6.1721 -0.3476 C 0 0 0 0 0 0 -1.8588 5.8230 -1.5051 C 0 0 0 0 0 0 -1.0920 7.1166 -1.5232 C 0 0 0 0 0 0 1.1527 2.0039 0.3159 N 0 0 0 0 0 0 -0.0869 1.2740 0.4962 C 0 0 0 0 0 0 0.1875 -0.2277 0.3835 C 0 0 0 0 0 0 1.2145 -0.5637 1.3003 O 0 0 0 0 0 0 3.8518 3.5385 0.5293 N 0 0 0 0 0 0 4.6244 4.5860 0.5338 N 0 0 0 0 0 0 2.8807 7.8634 2.8321 Cl 0 0 0 0 0 0 8.4885 7.3867 2.7242 H 0 0 0 0 0 0 7.3208 8.0882 4.8086 H 0 0 0 0 0 0 4.8416 8.2918 4.8333 H 0 0 0 0 0 0 7.1835 6.8922 0.6756 H 0 0 0 0 0 0 5.1352 7.0486 -0.5623 H 0 0 0 0 0 0 3.7105 7.7683 0.1491 H 0 0 0 0 0 0 -1.4038 6.4565 0.5975 H 0 0 0 0 0 0 -1.5313 5.0303 -2.1752 H 0 0 0 0 0 0 -2.9302 5.8684 -1.3242 H 0 0 0 0 0 0 -1.6439 8.0382 -1.3540 H 0 0 0 0 0 0 -0.2486 7.1955 -2.2064 H 0 0 0 0 0 0 1.9646 1.4765 0.6207 H 0 0 0 0 0 0 -0.8172 1.5862 -0.2520 H 0 0 0 0 0 0 -0.5037 1.5162 1.4749 H 0 0 0 0 0 0 -0.7152 -0.7984 0.6066 H 0 0 0 0 0 0 0.4980 -0.4887 -0.6297 H 0 0 0 0 0 0 1.3786 -1.4933 1.2467 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 23 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 22 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 M END > ZINC04355893 > -33.6075 > 0.000100199 > 1 > ZINC04355893-913 $$$$ ZINC04374976 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 7.4565 -0.0546 -0.2946 C 0 0 0 0 0 0 7.0775 1.3422 -0.3103 N 0 0 0 0 0 0 5.8032 1.8919 -0.3106 C 0 0 0 0 0 0 6.0247 3.2837 -0.3286 C 0 0 0 0 0 0 7.4476 3.4430 -0.3370 C 0 0 0 0 0 0 8.0618 2.2825 -0.3259 N 0 0 0 0 0 0 4.8615 4.0666 -0.3313 C 0 0 0 0 0 0 3.6652 3.4523 -0.3174 N 0 0 0 0 0 0 3.6128 2.1247 -0.3047 C 0 0 0 0 0 0 4.6047 1.2524 -0.2950 N 0 0 0 0 0 0 2.3761 1.5258 -0.2842 N 0 0 0 0 0 0 1.1059 1.9694 -0.1845 C 0 0 0 0 0 0 0.6605 3.1161 -0.8759 C 0 0 0 0 0 0 -0.6763 3.5439 -0.7682 C 0 0 0 0 0 0 -1.6005 2.8264 0.0310 C 0 0 0 0 0 0 -1.1525 1.6732 0.7133 C 0 0 0 0 0 0 0.1857 1.2478 0.6025 C 0 0 0 0 0 0 -2.2428 0.7616 1.6962 Cl 0 0 0 0 0 0 -2.9235 3.1864 0.1830 O 0 0 0 0 0 0 -3.3922 4.3412 -0.4967 C 0 0 0 0 0 0 4.8878 5.4077 -0.3382 N 0 0 0 0 0 0 3.7636 6.3016 -0.5333 C 0 0 0 0 0 0 4.1962 7.7304 -0.1950 C 0 0 0 0 0 0 5.3945 8.0154 -0.8992 O 0 0 0 0 0 0 8.0832 -0.2760 -1.1584 H 0 0 0 0 0 0 8.0081 -0.2749 0.6192 H 0 0 0 0 0 0 6.5669 -0.6841 -0.3322 H 0 0 0 0 0 0 8.0252 4.3560 -0.3502 H 0 0 0 0 0 0 2.4848 0.5335 -0.1569 H 0 0 0 0 0 0 1.3433 3.6788 -1.4964 H 0 0 0 0 0 0 -0.9652 4.4284 -1.3132 H 0 0 0 0 0 0 0.4956 0.3632 1.1383 H 0 0 0 0 0 0 -2.8617 5.2376 -0.1730 H 0 0 0 0 0 0 -3.2975 4.2337 -1.5781 H 0 0 0 0 0 0 -4.4490 4.4853 -0.2720 H 0 0 0 0 0 0 5.7681 5.8867 -0.4802 H 0 0 0 0 0 0 3.4362 6.2333 -1.5716 H 0 0 0 0 0 0 2.9228 5.9956 0.0917 H 0 0 0 0 0 0 3.4161 8.4409 -0.4728 H 0 0 0 0 0 0 4.3684 7.8372 0.8774 H 0 0 0 0 0 0 5.6227 8.9218 -0.7520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 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 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC04374976 > -127.541 > 7.00993e-05 > 1 > ZINC04374976-914 $$$$ ZINC04387002 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.5033 -1.7055 -5.9917 C 0 0 0 0 0 0 1.2602 -1.9683 -5.3582 O 0 0 0 0 0 0 1.0547 -1.4580 -4.0950 C 0 0 0 0 0 0 -0.1936 -1.7176 -3.4970 C 0 0 0 0 0 0 -0.4929 -1.2341 -2.2092 C 0 0 0 0 0 0 0.4581 -0.4790 -1.4927 C 0 0 0 0 0 0 1.7131 -0.2183 -2.0846 C 0 0 0 0 0 0 2.0104 -0.7008 -3.3739 C 0 0 0 0 0 0 0.1196 0.0387 -0.0965 C 0 0 2 0 0 0 -0.8448 -0.3840 0.1896 H 0 0 0 0 0 0 -0.0450 1.5825 -0.0807 C 0 0 0 0 0 0 1.2522 2.3508 0.2204 C 0 0 0 0 0 0 1.4089 3.4947 -0.1942 O 0 0 0 0 0 0 2.1737 1.7505 0.9899 N 0 0 0 0 0 0 2.0747 0.4277 1.4225 C 0 0 0 0 0 0 1.1268 -0.4204 0.9535 C 0 0 0 0 0 0 1.0690 -1.7804 1.5063 C 0 0 0 0 0 0 0.2263 -2.6262 1.2154 O 0 0 0 0 0 0 2.0298 -2.0639 2.4089 N 0 0 0 0 0 0 2.0215 -2.9930 2.7972 H 0 0 0 0 0 0 3.0036 -1.1589 2.8319 C 0 0 0 0 0 0 3.0329 0.0513 2.3657 N 0 0 0 0 0 0 4.1002 -1.9404 4.0464 S 0 0 0 0 0 0 5.2392 -0.5775 4.4093 C 0 0 0 0 0 0 6.2883 -0.9772 5.4246 C 0 0 0 0 0 0 7.6005 -1.0798 5.1623 C 0 0 0 0 0 0 2.6640 -0.6349 -6.1254 H 0 0 0 0 0 0 3.3352 -2.1293 -5.4277 H 0 0 0 0 0 0 2.5074 -2.1651 -6.9799 H 0 0 0 0 0 0 -0.9296 -2.2967 -4.0349 H 0 0 0 0 0 0 -1.4572 -1.4539 -1.7745 H 0 0 0 0 0 0 2.4597 0.3562 -1.5571 H 0 0 0 0 0 0 2.9807 -0.4749 -3.7876 H 0 0 0 0 0 0 -0.4911 1.9399 -1.0097 H 0 0 0 0 0 0 -0.7409 1.8548 0.7130 H 0 0 0 0 0 0 2.9894 2.2796 1.2556 H 0 0 0 0 0 0 5.7157 -0.2584 3.4813 H 0 0 0 0 0 0 4.6757 0.2744 4.7917 H 0 0 0 0 0 0 5.9288 -1.1956 6.4204 H 0 0 0 0 0 0 7.9975 -0.8740 4.1786 H 0 0 0 0 0 0 8.2997 -1.3737 5.9320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04387002 > 9_S_16_6_11_10 > -10.8121 > 5.69615e-05 > 1 > 9_S_16_6_11_10 > 9_S_16_6_11_10 > ZINC04387002-915 $$$$ ZINC04387002 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.5194 -1.7535 -5.9834 C 0 0 0 0 0 0 1.2042 -1.7566 -5.4489 O 0 0 0 0 0 0 1.0297 -1.3287 -4.1510 C 0 0 0 0 0 0 -0.2830 -1.3537 -3.6421 C 0 0 0 0 0 0 -0.5563 -0.9344 -2.3263 C 0 0 0 0 0 0 0.4857 -0.4819 -1.4912 C 0 0 0 0 0 0 1.8042 -0.4518 -1.9960 C 0 0 0 0 0 0 2.0760 -0.8715 -3.3127 C 0 0 0 0 0 0 0.1672 -0.0254 -0.0688 C 0 0 2 0 0 0 -0.8072 -0.4391 0.1961 H 0 0 0 0 0 0 0.0252 1.5132 0.0089 C 0 0 0 0 0 0 1.3511 2.2270 0.2892 C 0 0 0 0 0 0 1.5465 3.3700 -0.1098 O 0 0 0 0 0 0 2.2651 1.5841 1.0322 N 0 0 0 0 0 0 2.1419 0.2559 1.4665 C 0 0 0 0 0 0 1.1658 -0.5428 0.9690 C 0 0 0 0 0 0 1.0515 -1.9257 1.4715 C 0 0 0 0 0 0 0.1671 -2.6846 1.0780 O 0 0 0 0 0 0 1.9903 -2.3486 2.4225 N 0 0 0 0 0 0 3.7522 0.3779 2.7715 H 0 0 0 0 0 0 2.9134 -1.5405 2.8446 C 0 0 0 0 0 0 3.0394 -0.2294 2.4045 N 0 0 0 0 0 0 4.1778 -2.0061 4.0794 S 0 0 0 0 0 0 5.1918 -0.5164 4.3040 C 0 0 0 0 0 0 6.2944 -0.7444 5.3149 C 0 0 0 0 0 0 7.6057 -0.7290 5.0294 C 0 0 0 0 0 0 2.9376 -0.7463 -6.0065 H 0 0 0 0 0 0 3.1818 -2.4082 -5.4155 H 0 0 0 0 0 0 2.4917 -2.1222 -7.0086 H 0 0 0 0 0 0 -1.0894 -1.7006 -4.2714 H 0 0 0 0 0 0 -1.5733 -0.9659 -1.9635 H 0 0 0 0 0 0 2.6202 -0.1063 -1.3797 H 0 0 0 0 0 0 3.0979 -0.8322 -3.6561 H 0 0 0 0 0 0 -0.4418 1.9140 -0.8917 H 0 0 0 0 0 0 -0.6368 1.7692 0.8364 H 0 0 0 0 0 0 3.1008 2.1047 1.2436 H 0 0 0 0 0 0 5.6291 -0.2303 3.3467 H 0 0 0 0 0 0 4.5668 0.3051 4.6554 H 0 0 0 0 0 0 5.9766 -0.9390 6.3300 H 0 0 0 0 0 0 7.9661 -0.5454 4.0274 H 0 0 0 0 0 0 8.3427 -0.9043 5.8002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04387002 > 9_S_16_6_11_10 > 15.9933 > 4.32513e-05 > 1 > 9_S_16_6_11_10 > 9_S_16_6_11_10 > ZINC04387002-916 $$$$ ZINC04387002 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.4340 -1.8442 -5.9254 C 0 0 0 0 0 0 1.1405 -1.8992 -5.3419 O 0 0 0 0 0 0 0.9812 -1.4035 -4.0668 C 0 0 0 0 0 0 -0.3151 -1.4586 -3.5193 C 0 0 0 0 0 0 -0.5732 -0.9766 -2.2221 C 0 0 0 0 0 0 0.4695 -0.4301 -1.4466 C 0 0 0 0 0 0 1.7709 -0.3684 -1.9893 C 0 0 0 0 0 0 2.0270 -0.8507 -3.2875 C 0 0 0 0 0 0 0.1796 0.0726 -0.0379 C 0 0 2 0 0 0 -0.7886 -0.3353 0.2579 H 0 0 0 0 0 0 0.0364 1.6086 0.0367 C 0 0 0 0 0 0 1.3539 2.3384 0.3092 C 0 0 0 0 0 0 1.5286 3.4815 -0.1041 O 0 0 0 0 0 0 2.2792 1.7073 1.0417 N 0 0 0 0 0 0 2.1911 0.3731 1.4945 C 0 0 0 0 0 0 1.1868 -0.4658 0.9713 C 0 0 0 0 0 0 1.1869 -1.8015 1.4073 C 0 0 0 0 0 0 0.2916 -2.6942 0.9035 O 0 0 0 0 0 0 2.0753 -2.2412 2.3009 N 0 0 0 0 0 0 0.1347 -2.5429 -0.0154 H 0 0 0 0 0 0 2.9667 -1.3682 2.7384 C 0 0 0 0 0 0 3.0842 -0.0945 2.3780 N 0 0 0 0 0 0 4.1383 -2.0027 3.9241 S 0 0 0 0 0 0 5.1295 -0.5366 4.3249 C 0 0 0 0 0 0 6.1956 -0.8469 5.3540 C 0 0 0 0 0 0 7.5156 -0.8150 5.1147 C 0 0 0 0 0 0 2.7880 -0.8162 -6.0141 H 0 0 0 0 0 0 3.1553 -2.4276 -5.3516 H 0 0 0 0 0 0 2.3937 -2.2662 -6.9295 H 0 0 0 0 0 0 -1.1205 -1.8742 -4.1077 H 0 0 0 0 0 0 -1.5805 -1.0267 -1.8337 H 0 0 0 0 0 0 2.5855 0.0491 -1.4164 H 0 0 0 0 0 0 3.0364 -0.7842 -3.6634 H 0 0 0 0 0 0 -0.4526 2.0065 -0.8539 H 0 0 0 0 0 0 -0.6129 1.8624 0.8754 H 0 0 0 0 0 0 3.1055 2.2256 1.2923 H 0 0 0 0 0 0 5.5890 -0.1590 3.4107 H 0 0 0 0 0 0 4.4774 0.2477 4.7103 H 0 0 0 0 0 0 5.8412 -1.1173 6.3387 H 0 0 0 0 0 0 7.9054 -0.5553 4.1412 H 0 0 0 0 0 0 8.2268 -1.0520 5.8926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 21 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04387002 > 9_S_16_6_11_10 > -116.147 > 7.7394e-05 > 1 > 9_S_16_6_11_10 > 9_S_16_6_11_10 > ZINC04387002-917 $$$$ ZINC04387006 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.3610 3.2701 6.7461 C 0 0 0 0 0 0 3.5476 3.1096 5.3479 O 0 0 0 0 0 0 2.6301 2.3528 4.6525 C 0 0 0 0 0 0 1.5007 1.7303 5.2390 C 0 0 0 0 0 0 0.6145 0.9757 4.4471 C 0 0 0 0 0 0 0.8435 0.8335 3.0664 C 0 0 0 0 0 0 1.9647 1.4471 2.4668 C 0 0 0 0 0 0 2.8471 2.2021 3.2685 C 0 0 0 0 0 0 2.2326 1.3128 0.9694 C 0 0 2 0 0 0 3.2426 1.6797 0.7789 H 0 0 0 0 0 0 1.2653 2.1985 0.1392 C 0 0 0 0 0 0 -0.0394 1.4927 -0.2641 C 0 0 0 0 0 0 -1.0630 2.1397 -0.4613 O 0 0 0 0 0 0 -0.0028 0.1633 -0.4462 N 0 0 0 0 0 0 1.1147 -0.6232 -0.1634 C 0 0 0 0 0 0 2.1967 -0.1367 0.4928 C 0 0 0 0 0 0 3.3470 -1.0266 0.7014 C 0 0 0 0 0 0 4.4085 -0.6990 1.2262 O 0 0 0 0 0 0 3.1752 -2.2859 0.2508 N 0 0 0 0 0 0 3.9444 -2.9210 0.3885 H 0 0 0 0 0 0 2.0232 -2.7417 -0.3906 C 0 0 0 0 0 0 1.0208 -1.9458 -0.6008 N 0 0 0 0 0 0 2.2003 -4.4909 -0.8290 S 0 0 0 0 0 0 0.6025 -4.8023 -1.6273 C 0 0 0 0 0 0 0.5207 -6.1998 -2.0760 C 0 0 0 0 0 0 0.4638 -7.3627 -2.4445 C 0 0 0 0 0 0 2.4195 3.7747 6.9669 H 0 0 0 0 0 0 3.3885 2.3106 7.2644 H 0 0 0 0 0 0 4.1663 3.8847 7.1480 H 0 0 0 0 0 0 1.2910 1.8173 6.2936 H 0 0 0 0 0 0 -0.2459 0.5062 4.9009 H 0 0 0 0 0 0 0.1500 0.2539 2.4751 H 0 0 0 0 0 0 3.7108 2.6753 2.8244 H 0 0 0 0 0 0 1.7541 2.4756 -0.7949 H 0 0 0 0 0 0 1.0471 3.1340 0.6559 H 0 0 0 0 0 0 -0.8336 -0.2929 -0.7892 H 0 0 0 0 0 0 -0.2113 -4.6060 -0.9286 H 0 0 0 0 0 0 0.4782 -4.1453 -2.4886 H 0 0 0 0 0 0 0.4194 -8.3799 -2.7644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 3 0 0 0 26 39 1 0 0 0 M END > ZINC04387006 > 9_S_16_7_11_10 > -12.6462 > 0.000121492 > 1 > 9_S_16_7_11_10 > 9_S_16_7_11_10 > ZINC04387006-918 $$$$ ZINC04387006 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.1328 3.5828 6.6782 C 0 0 0 0 0 0 3.3207 3.3977 5.2832 O 0 0 0 0 0 0 2.5420 2.4594 4.6419 C 0 0 0 0 0 0 1.5466 1.6781 5.2785 C 0 0 0 0 0 0 0.7965 0.7439 4.5392 C 0 0 0 0 0 0 1.0302 0.5778 3.1619 C 0 0 0 0 0 0 2.0214 1.3462 2.5131 C 0 0 0 0 0 0 2.7656 2.2825 3.2621 C 0 0 0 0 0 0 2.2950 1.1952 1.0180 C 0 0 2 0 0 0 3.2994 1.5785 0.8308 H 0 0 0 0 0 0 1.3292 2.0677 0.1818 C 0 0 0 0 0 0 0.0265 1.3464 -0.1772 C 0 0 0 0 0 0 -1.0126 1.9740 -0.3515 O 0 0 0 0 0 0 0.0736 0.0167 -0.3515 N 0 0 0 0 0 0 1.2055 -0.7751 -0.1070 C 0 0 0 0 0 0 2.2786 -0.2593 0.5416 C 0 0 0 0 0 0 3.4612 -1.1157 0.7557 C 0 0 0 0 0 0 4.4732 -0.6920 1.3118 O 0 0 0 0 0 0 3.3934 -2.4390 0.2986 N 0 0 0 0 0 0 0.4081 -2.4574 -1.0243 H 0 0 0 0 0 0 2.3286 -2.8783 -0.2984 C 0 0 0 0 0 0 1.2053 -2.0951 -0.5298 N 0 0 0 0 0 0 2.1522 -4.5854 -0.9241 S 0 0 0 0 0 0 0.4816 -4.6550 -1.6335 C 0 0 0 0 0 0 0.2166 -5.9999 -2.1640 C 0 0 0 0 0 0 0.0081 -7.1209 -2.6011 C 0 0 0 0 0 0 2.1214 3.9246 6.9020 H 0 0 0 0 0 0 3.3369 2.6660 7.2330 H 0 0 0 0 0 0 3.8247 4.3452 7.0361 H 0 0 0 0 0 0 1.3381 1.7769 6.3324 H 0 0 0 0 0 0 0.0384 0.1530 5.0317 H 0 0 0 0 0 0 0.4419 -0.1422 2.6129 H 0 0 0 0 0 0 3.5252 2.8795 2.7791 H 0 0 0 0 0 0 1.8061 2.3212 -0.7652 H 0 0 0 0 0 0 1.1172 3.0143 0.6807 H 0 0 0 0 0 0 -0.7881 -0.4166 -0.6406 H 0 0 0 0 0 0 -0.2664 -4.4362 -0.8711 H 0 0 0 0 0 0 0.3833 -3.9408 -2.4513 H 0 0 0 0 0 0 -0.1616 -8.1046 -2.9791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 3 0 0 0 26 39 1 0 0 0 M END > ZINC04387006 > 9_S_16_7_11_10 > 14.8881 > 0.000118229 > 1 > 9_S_16_7_11_10 > 9_S_16_7_11_10 > ZINC04387006-919 $$$$ ZINC04387006 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.4079 3.3823 6.6257 C 0 0 0 0 0 0 3.5586 3.1938 5.2261 O 0 0 0 0 0 0 2.6545 2.3811 4.5794 C 0 0 0 0 0 0 1.5904 1.7002 5.2202 C 0 0 0 0 0 0 0.7152 0.8883 4.4738 C 0 0 0 0 0 0 0.8923 0.7445 3.0857 C 0 0 0 0 0 0 1.9495 1.4149 2.4345 C 0 0 0 0 0 0 2.8199 2.2295 3.1887 C 0 0 0 0 0 0 2.1723 1.2618 0.9356 C 0 0 2 0 0 0 3.1710 1.6430 0.7153 H 0 0 0 0 0 0 1.1969 2.1102 0.0902 C 0 0 0 0 0 0 -0.0987 1.3812 -0.2741 C 0 0 0 0 0 0 -1.1366 2.0118 -0.4573 O 0 0 0 0 0 0 -0.0486 0.0524 -0.4247 N 0 0 0 0 0 0 1.0797 -0.7562 -0.1676 C 0 0 0 0 0 0 2.1811 -0.2032 0.5160 C 0 0 0 0 0 0 3.2494 -1.0701 0.8018 C 0 0 0 0 0 0 4.3254 -0.6340 1.5122 O 0 0 0 0 0 0 3.2322 -2.3465 0.4120 N 0 0 0 0 0 0 4.0735 -0.0118 2.1766 H 0 0 0 0 0 0 2.1562 -2.7604 -0.2351 C 0 0 0 0 0 0 1.0766 -2.0456 -0.5344 N 0 0 0 0 0 0 2.1731 -4.4728 -0.7260 S 0 0 0 0 0 0 0.6164 -4.6246 -1.6467 C 0 0 0 0 0 0 0.4651 -5.9914 -2.1656 C 0 0 0 0 0 0 0.3538 -7.1308 -2.5905 C 0 0 0 0 0 0 2.4463 3.8381 6.8655 H 0 0 0 0 0 0 3.5079 2.4411 7.1678 H 0 0 0 0 0 0 4.1885 4.0531 6.9844 H 0 0 0 0 0 0 1.4223 1.7851 6.2828 H 0 0 0 0 0 0 -0.0957 0.3742 4.9695 H 0 0 0 0 0 0 0.2111 0.1171 2.5297 H 0 0 0 0 0 0 3.6295 2.7568 2.7046 H 0 0 0 0 0 0 1.6713 2.3489 -0.8623 H 0 0 0 0 0 0 0.9845 3.0674 0.5690 H 0 0 0 0 0 0 -0.8823 -0.4095 -0.7498 H 0 0 0 0 0 0 -0.2287 -4.3974 -0.9968 H 0 0 0 0 0 0 0.6055 -3.9256 -2.4832 H 0 0 0 0 0 0 0.2681 -8.1292 -2.9566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 21 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 3 0 0 0 26 39 1 0 0 0 M END > ZINC04387006 > 9_S_16_7_11_10 > -120.566 > 8.5159e-05 > 1 > 9_S_16_7_11_10 > 9_S_16_7_11_10 > ZINC04387006-920 $$$$ ZINC04400045 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.6538 4.7232 1.1647 C 0 0 0 0 0 0 2.3606 3.4774 0.5501 O 0 0 0 0 0 0 1.0633 3.2384 0.1399 C 0 0 0 0 0 0 0.0112 4.1810 0.2590 C 0 0 0 0 0 0 -1.2841 3.8657 -0.1941 C 0 0 0 0 0 0 -1.5416 2.6119 -0.7759 C 0 0 0 0 0 0 -0.5041 1.6707 -0.9004 C 0 0 0 0 0 0 0.7950 1.9740 -0.4327 C 0 0 0 0 0 0 1.8269 1.1122 -0.5317 N 0 0 0 0 0 0 1.9861 -0.2483 -0.4101 C 0 0 0 0 0 0 0.9009 -1.0019 -0.3782 N 0 0 0 0 0 0 1.1953 -2.2842 -0.2572 C 0 0 0 0 0 0 2.3826 -2.8453 -0.1721 N 0 0 0 0 0 0 3.3578 -1.9488 -0.2195 C 0 0 0 0 0 0 3.2443 -0.6320 -0.3361 N 0 0 0 0 0 0 4.6538 -2.4468 -0.1345 N 0 0 0 0 0 0 5.0038 -3.8516 0.0366 C 0 0 0 0 0 0 6.5026 -3.8899 0.3417 C 0 0 0 0 0 0 7.0312 -2.6317 -0.3370 C 0 0 0 0 0 0 5.8693 -1.6450 -0.2042 C 0 0 0 0 0 0 0.1426 -3.1585 -0.2198 N 0 0 0 0 0 0 -1.2465 -2.8322 0.0331 C 0 0 0 0 0 0 -2.1031 -4.0870 -0.1405 C 0 0 0 0 0 0 -1.5792 -5.1019 0.6977 O 0 0 0 0 0 0 -3.1278 2.2324 -1.3380 Cl 0 0 0 0 0 0 2.4758 5.5560 0.4830 H 0 0 0 0 0 0 2.0687 4.8672 2.0741 H 0 0 0 0 0 0 3.7070 4.7468 1.4444 H 0 0 0 0 0 0 0.1712 5.1554 0.6928 H 0 0 0 0 0 0 -2.0822 4.5874 -0.1006 H 0 0 0 0 0 0 -0.7182 0.7160 -1.3569 H 0 0 0 0 0 0 2.7066 1.5858 -0.3913 H 0 0 0 0 0 0 4.4183 -4.3130 0.8333 H 0 0 0 0 0 0 4.7786 -4.3799 -0.8907 H 0 0 0 0 0 0 6.9838 -4.8031 -0.0095 H 0 0 0 0 0 0 6.6590 -3.8195 1.4191 H 0 0 0 0 0 0 7.2201 -2.8354 -1.3919 H 0 0 0 0 0 0 7.9561 -2.2602 0.1052 H 0 0 0 0 0 0 5.8368 -0.9458 -1.0412 H 0 0 0 0 0 0 5.9527 -1.0623 0.7140 H 0 0 0 0 0 0 0.3850 -4.1109 0.0147 H 0 0 0 0 0 0 -1.3387 -2.4370 1.0456 H 0 0 0 0 0 0 -1.5729 -2.0468 -0.6504 H 0 0 0 0 0 0 -3.1407 -3.8801 0.1261 H 0 0 0 0 0 0 -2.0927 -4.4229 -1.1789 H 0 0 0 0 0 0 -2.1177 -5.8745 0.6124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 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 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC04400045 > -211.588 > 4.69314e-05 > 1 > ZINC04400045-921 $$$$ ZINC04413452 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.0556 3.3488 0.4591 C 0 0 0 0 0 0 1.2944 1.8462 0.3025 C 0 0 0 0 0 0 0.0336 1.2095 0.1616 O 0 0 0 0 0 0 -0.0038 -0.1618 0.0105 C 0 0 0 0 0 0 1.1539 -0.9792 -0.0241 C 0 0 0 0 0 0 1.0444 -2.3771 -0.1659 C 0 0 0 0 0 0 -0.2264 -2.9730 -0.2690 C 0 0 0 0 0 0 -1.3835 -2.1743 -0.2378 C 0 0 0 0 0 0 -1.2763 -0.7722 -0.1068 C 0 0 0 0 0 0 -2.4196 -0.0144 -0.0657 O 0 0 0 0 0 0 -2.6761 0.6977 -1.2654 C 0 0 0 0 0 0 -2.9321 -2.9275 -0.3723 Cl 0 0 0 0 0 0 2.2922 -3.2316 -0.1860 C 0 0 0 0 0 0 3.0005 -3.1777 1.0799 N 0 0 0 0 0 0 4.1677 -3.7702 1.3939 C 0 0 0 0 0 0 4.8993 -4.5238 0.4306 C 0 0 0 0 0 0 6.1267 -5.1450 0.7630 C 0 0 0 0 0 0 6.5847 -4.9837 2.0783 C 0 0 0 0 0 0 5.8834 -4.2570 3.0156 C 0 0 0 0 0 0 4.6637 -3.6300 2.7149 C 0 0 0 0 0 0 6.6307 -4.3120 4.1965 N 0 0 0 0 0 0 6.3745 -3.8737 5.0661 H 0 0 0 0 0 0 7.7414 -5.0385 3.9966 C 0 0 0 0 0 0 8.6065 -5.2779 4.8274 O 0 0 0 0 0 0 7.7320 -5.4544 2.7204 N 0 0 0 0 0 0 8.4451 -6.0208 2.2910 H 0 0 0 0 0 0 1.9976 3.8853 0.5721 H 0 0 0 0 0 0 0.5397 3.7542 -0.4115 H 0 0 0 0 0 0 0.4432 3.5559 1.3370 H 0 0 0 0 0 0 1.8189 1.4647 1.1799 H 0 0 0 0 0 0 1.9148 1.6635 -0.5763 H 0 0 0 0 0 0 2.1444 -0.5588 0.0617 H 0 0 0 0 0 0 -0.3230 -4.0442 -0.3681 H 0 0 0 0 0 0 -1.9276 1.4685 -1.4497 H 0 0 0 0 0 0 -2.7035 0.0256 -2.1244 H 0 0 0 0 0 0 -3.6468 1.1882 -1.1948 H 0 0 0 0 0 0 2.0324 -4.2668 -0.4142 H 0 0 0 0 0 0 2.9437 -2.8799 -0.9877 H 0 0 0 0 0 0 2.5026 -2.7009 1.8193 H 0 0 0 0 0 0 4.5289 -4.6360 -0.5771 H 0 0 0 0 0 0 6.6818 -5.7163 0.0339 H 0 0 0 0 0 0 4.1323 -3.0655 3.4665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC04413452 > 9.5535 > 9.34449e-05 > 1 > ZINC04413452-922 $$$$ ZINC04413510 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.9634 1.5914 4.8376 C 0 0 0 0 0 0 -2.1766 1.5698 3.6565 O 0 0 0 0 0 0 -2.7350 1.0617 2.5016 C 0 0 0 0 0 0 -4.0397 0.5189 2.4358 C 0 0 0 0 0 0 -4.5556 0.0089 1.2269 C 0 0 0 0 0 0 -3.7754 0.0546 0.0494 C 0 0 0 0 0 0 -2.4677 0.5968 0.1173 C 0 0 0 0 0 0 -1.9412 1.0966 1.3347 C 0 0 0 0 0 0 -0.6755 1.6338 1.4593 O 0 0 0 0 0 0 0.1599 1.6874 0.3134 C 0 0 0 0 0 0 -4.3386 -0.4347 -1.1121 O 0 0 0 0 0 0 -3.5675 -0.4193 -2.3047 C 0 0 0 0 0 0 -5.9652 -0.5623 1.2054 C 0 0 0 0 0 0 -6.2515 -1.4318 2.3386 N 0 0 0 0 0 0 -7.4254 -2.0129 2.6485 C 0 0 0 0 0 0 -8.6066 -1.7451 1.8974 C 0 0 0 0 0 0 -9.8396 -2.3573 2.2255 C 0 0 0 0 0 0 -9.8420 -3.2348 3.3190 C 0 0 0 0 0 0 -8.7045 -3.4992 4.0502 C 0 0 0 0 0 0 -7.4679 -2.9070 3.7481 C 0 0 0 0 0 0 -9.0791 -4.4051 5.0478 N 0 0 0 0 0 0 -8.4613 -4.7892 5.7439 H 0 0 0 0 0 0 -10.3869 -4.6861 4.9369 C 0 0 0 0 0 0 -11.0259 -5.4425 5.6550 O 0 0 0 0 0 0 -10.8670 -3.9875 3.8962 N 0 0 0 0 0 0 -11.8224 -4.0037 3.5791 H 0 0 0 0 0 0 -2.3843 2.0377 5.6459 H 0 0 0 0 0 0 -3.8637 2.1932 4.7064 H 0 0 0 0 0 0 -3.2419 0.5840 5.1496 H 0 0 0 0 0 0 -4.6739 0.4884 3.3077 H 0 0 0 0 0 0 -1.8621 0.6330 -0.7714 H 0 0 0 0 0 0 0.3616 0.6903 -0.0803 H 0 0 0 0 0 0 1.1164 2.1319 0.5882 H 0 0 0 0 0 0 -0.2775 2.3071 -0.4704 H 0 0 0 0 0 0 -3.2993 0.5978 -2.5934 H 0 0 0 0 0 0 -2.6623 -1.0194 -2.2025 H 0 0 0 0 0 0 -4.1548 -0.8471 -3.1171 H 0 0 0 0 0 0 -6.6655 0.2739 1.1982 H 0 0 0 0 0 0 -6.1350 -1.1262 0.2875 H 0 0 0 0 0 0 -5.4302 -1.7425 2.8381 H 0 0 0 0 0 0 -8.5824 -1.0665 1.0581 H 0 0 0 0 0 0 -10.7348 -2.1548 1.6566 H 0 0 0 0 0 0 -6.5899 -3.1291 4.3359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 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 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC04413510 > 12.4529 > 0.000107584 > 1 > ZINC04413510-923 $$$$ ZINC04413901 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.5719 -3.4236 0.5758 C 0 0 0 0 0 0 5.9804 -2.0464 0.3674 C 0 0 0 0 0 0 6.8129 -0.9142 0.3211 C 0 0 0 0 0 0 6.2395 0.3635 0.1306 C 0 0 0 0 0 0 4.8301 0.4901 -0.0175 C 0 0 0 0 0 0 3.9267 1.6176 -0.2340 C 0 0 0 0 0 0 2.6018 1.2210 -0.2676 C 0 0 0 0 0 0 2.3897 -0.5062 -0.1049 S 0 0 0 0 0 0 4.1151 -0.7490 0.0624 C 0 0 0 0 0 0 4.6396 -1.9972 0.2470 N 0 0 0 0 0 0 1.3526 2.0008 -0.4734 C 0 0 0 0 0 0 1.3873 3.0589 -1.1022 O 0 0 0 0 0 0 0.2490 1.5099 0.1129 N 0 0 0 0 0 0 -1.0894 1.9751 0.1152 C 0 0 0 0 0 0 -1.5404 3.1623 -0.5101 C 0 0 0 0 0 0 -2.9003 3.5226 -0.4388 C 0 0 0 0 0 0 -3.8143 2.7053 0.2533 C 0 0 0 0 0 0 -3.3699 1.5240 0.8772 C 0 0 0 0 0 0 -2.0102 1.1613 0.8075 C 0 0 0 0 0 0 -1.5695 0.0151 1.4103 O 0 0 0 0 0 0 4.3949 2.9412 -0.3776 N 0 0 0 0 0 0 7.1294 1.5937 0.1015 C 0 0 0 0 0 0 8.5057 1.2868 0.2827 O 0 0 0 0 0 0 9.3272 2.4415 0.2755 C 0 0 0 0 0 0 6.6642 -3.6335 1.6413 H 0 0 0 0 0 0 5.9415 -4.1926 0.1278 H 0 0 0 0 0 0 7.5609 -3.4930 0.1228 H 0 0 0 0 0 0 7.8827 -1.0206 0.4363 H 0 0 0 0 0 0 0.3614 0.6444 0.6220 H 0 0 0 0 0 0 -0.8681 3.8129 -1.0478 H 0 0 0 0 0 0 -3.2400 4.4299 -0.9176 H 0 0 0 0 0 0 -4.8564 2.9857 0.3054 H 0 0 0 0 0 0 -4.0810 0.9061 1.4050 H 0 0 0 0 0 0 -2.2581 -0.4644 1.8452 H 0 0 0 0 0 0 3.7011 3.6186 -0.6831 H 0 0 0 0 0 0 5.3043 3.0994 -0.7842 H 0 0 0 0 0 0 6.9967 2.0959 -0.8578 H 0 0 0 0 0 0 6.8006 2.2770 0.8865 H 0 0 0 0 0 0 9.2533 2.9739 -0.6737 H 0 0 0 0 0 0 9.0570 3.1242 1.0823 H 0 0 0 0 0 0 10.3683 2.1510 0.4168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 9 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 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC04413901 > 23.4601 > 0.000129563 > 1 > ZINC04413901-924 $$$$ ZINC04434623 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.9127 -0.5947 -0.2061 C 0 0 0 0 0 0 3.0318 -1.4311 -0.0122 C 0 0 0 0 0 0 4.3182 -0.8947 0.2116 C 0 0 0 0 0 0 4.4460 0.5258 0.2299 C 0 0 0 0 0 0 3.3338 1.3677 0.0390 C 0 0 0 0 0 0 2.0537 0.8123 -0.1644 C 0 0 0 0 0 0 0.8815 1.7263 -0.3784 C 0 0 0 0 0 0 1.0259 2.8340 -0.8882 O 0 0 0 0 0 0 -0.2863 1.2839 0.0915 N 0 0 0 0 0 0 -1.5419 2.0195 0.0373 C 0 0 0 0 0 0 -2.7166 1.0374 0.0190 C 0 0 0 0 0 0 -2.5997 0.1651 1.1326 O 0 0 0 0 0 0 -3.3992 -0.9062 1.2114 C 0 0 0 0 0 0 -4.2709 -1.1988 0.3934 O 0 0 0 0 0 0 -3.1087 -1.7647 2.4524 C 0 0 0 0 0 0 -1.6611 -2.3064 2.4336 C 0 0 0 0 0 0 -1.3582 -3.1519 3.6822 C 0 0 0 0 0 0 -2.3694 -4.2981 3.8396 C 0 0 0 0 0 0 -3.8106 -3.7660 3.8666 C 0 0 0 0 0 0 -4.1162 -2.9253 2.6158 C 0 0 0 0 0 0 6.1296 0.9624 0.5114 S 0 0 0 0 0 0 6.5054 -0.7600 0.5846 C 0 0 0 0 0 0 5.4950 -1.6108 0.4137 N 0 0 0 0 0 0 7.7947 -1.1892 0.8093 N 0 0 0 0 0 0 0.9489 -1.0449 -0.3970 H 0 0 0 0 0 0 2.9227 -2.5043 -0.0424 H 0 0 0 0 0 0 3.4570 2.4422 0.0452 H 0 0 0 0 0 0 -0.3026 0.3953 0.5660 H 0 0 0 0 0 0 -1.6060 2.6742 0.9072 H 0 0 0 0 0 0 -1.5828 2.6583 -0.8472 H 0 0 0 0 0 0 -3.6661 1.5726 0.0626 H 0 0 0 0 0 0 -2.7064 0.4640 -0.9097 H 0 0 0 0 0 0 -3.2145 -1.1046 3.3136 H 0 0 0 0 0 0 -1.5060 -2.9113 1.5386 H 0 0 0 0 0 0 -0.9463 -1.4844 2.3776 H 0 0 0 0 0 0 -1.3840 -2.5174 4.5693 H 0 0 0 0 0 0 -0.3464 -3.5551 3.6227 H 0 0 0 0 0 0 -2.1612 -4.8557 4.7537 H 0 0 0 0 0 0 -2.2549 -5.0046 3.0161 H 0 0 0 0 0 0 -3.9621 -3.1609 4.7616 H 0 0 0 0 0 0 -4.5127 -4.5979 3.9355 H 0 0 0 0 0 0 -5.1324 -2.5330 2.6778 H 0 0 0 0 0 0 -4.0908 -3.5668 1.7330 H 0 0 0 0 0 0 8.0147 -2.1670 0.6952 H 0 0 0 0 0 0 8.5646 -0.5390 0.7641 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 27 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 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC04434623 > -26.8526 > 7.72146e-05 > 1 > ZINC04434623-925 $$$$ ZINC04436262 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -4.9117 -0.8204 1.0232 C 0 0 0 0 0 0 -4.0541 -0.6956 -0.0013 C 0 0 0 0 0 0 -2.7830 0.1248 0.0397 C 0 0 0 0 0 0 -1.3073 -0.9186 -0.0790 S 0 0 0 0 0 0 0.0652 0.1828 -0.0256 C 0 0 0 0 0 0 -0.1216 1.5264 0.1298 N 0 0 0 0 0 0 1.1539 1.8776 0.1180 C 0 0 0 0 0 0 2.0107 0.8593 -0.0329 N 0 0 0 0 0 0 1.3022 -0.2927 -0.1151 N 0 0 0 0 0 0 3.4648 0.9334 -0.1108 C 0 0 2 0 0 0 3.8641 0.2505 0.6405 H 0 0 0 0 0 0 3.9262 2.3530 0.2496 C 0 0 0 0 0 0 3.0423 3.3730 0.4042 C 0 0 0 0 0 0 1.6741 3.1571 0.2711 N 0 0 0 0 0 0 3.4437 4.8019 0.7348 C 0 0 0 0 0 0 4.9117 5.0684 0.3688 C 0 0 0 0 0 0 5.8425 3.9673 0.9030 C 0 0 0 0 0 0 5.3760 2.5691 0.4873 C 0 0 0 0 0 0 6.2137 1.6715 0.4198 O 0 0 0 0 0 0 3.9232 0.4922 -1.5000 C 0 0 0 0 0 0 3.6328 1.2812 -2.6361 C 0 0 0 0 0 0 4.0591 0.8706 -3.9136 C 0 0 0 0 0 0 4.7773 -0.3294 -4.0655 C 0 0 0 0 0 0 5.0693 -1.1216 -2.9378 C 0 0 0 0 0 0 4.6426 -0.7114 -1.6597 C 0 0 0 0 0 0 5.1855 -0.7161 -5.3072 O 0 0 0 0 0 0 -4.7377 -0.3234 1.9666 H 0 0 0 0 0 0 -5.8016 -1.4259 0.9320 H 0 0 0 0 0 0 -4.2563 -1.2120 -0.9291 H 0 0 0 0 0 0 -2.7324 0.7002 0.9648 H 0 0 0 0 0 0 -2.7860 0.8386 -0.7846 H 0 0 0 0 0 0 1.0114 3.9082 0.3979 H 0 0 0 0 0 0 2.7925 5.5129 0.2235 H 0 0 0 0 0 0 3.3030 4.9569 1.8059 H 0 0 0 0 0 0 5.0110 5.1257 -0.7166 H 0 0 0 0 0 0 5.2227 6.0397 0.7547 H 0 0 0 0 0 0 6.8598 4.1232 0.5433 H 0 0 0 0 0 0 5.8810 4.0014 1.9917 H 0 0 0 0 0 0 3.0800 2.2036 -2.5346 H 0 0 0 0 0 0 3.8346 1.4760 -4.7796 H 0 0 0 0 0 0 5.6198 -2.0450 -3.0381 H 0 0 0 0 0 0 4.8726 -1.3248 -0.8007 H 0 0 0 0 0 0 5.6550 -1.5353 -5.3086 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04436262 > 10_S_8_12_20_11 > 5.65327 > 8.28299e-05 > 1 > 10_S_8_12_20_11 > 10_S_8_12_20_11 > ZINC04436262-926 $$$$ ZINC04439822 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 5.6889 2.7796 -2.8523 C 0 0 0 0 0 0 4.3800 3.4049 -3.0271 N 0 0 0 0 0 0 4.3821 4.5634 -3.9177 C 0 0 0 0 0 0 3.2573 2.9533 -2.4099 C 0 0 0 0 0 0 3.3364 2.0496 -1.3244 C 0 0 0 0 0 0 2.1727 1.5855 -0.6815 C 0 0 0 0 0 0 0.8990 2.0122 -1.1048 C 0 0 0 0 0 0 0.8109 2.9068 -2.1927 C 0 0 0 0 0 0 1.9744 3.3728 -2.8337 C 0 0 0 0 0 0 -0.2917 1.5114 -0.3924 C 0 0 0 0 0 0 -1.4158 2.1606 0.0024 C 0 0 0 0 0 0 -1.6447 3.6011 -0.1425 C 0 0 0 0 0 0 -2.7186 4.0919 -0.4904 O 0 0 0 0 0 0 -0.5870 4.3588 0.1784 N 0 0 0 0 0 0 -0.6638 5.7494 0.1201 N 0 0 0 0 0 0 -2.4553 1.4096 0.5597 N 0 0 0 0 0 0 -2.9958 1.6254 1.7702 C 0 0 0 0 0 0 -2.5653 2.4490 2.5763 O 0 0 0 0 0 0 -4.2122 0.8060 2.0845 C 0 0 0 0 0 0 -4.3316 -0.5338 1.6426 C 0 0 0 0 0 0 -5.4777 -1.2879 1.9656 C 0 0 0 0 0 0 -6.5049 -0.7122 2.7381 C 0 0 0 0 0 0 -6.3846 0.6135 3.1942 C 0 0 0 0 0 0 -5.2411 1.3669 2.8724 C 0 0 0 0 0 0 -7.3692 1.1617 3.9430 F 0 0 0 0 0 0 5.6070 1.6922 -2.8837 H 0 0 0 0 0 0 6.3883 3.0681 -3.6380 H 0 0 0 0 0 0 6.1233 3.0656 -1.8936 H 0 0 0 0 0 0 3.7775 5.3720 -3.5042 H 0 0 0 0 0 0 5.3859 4.9628 -4.0681 H 0 0 0 0 0 0 3.9771 4.2949 -4.8941 H 0 0 0 0 0 0 4.2914 1.7065 -0.9575 H 0 0 0 0 0 0 2.2687 0.9018 0.1494 H 0 0 0 0 0 0 -0.1509 3.2426 -2.5525 H 0 0 0 0 0 0 1.8585 4.0511 -3.6648 H 0 0 0 0 0 0 -0.2526 0.4483 -0.2013 H 0 0 0 0 0 0 0.2815 3.9246 0.4582 H 0 0 0 0 0 0 -1.4698 5.9853 -0.4606 H 0 0 0 0 0 0 -0.8593 6.1064 1.0538 H 0 0 0 0 0 0 -2.8951 0.7253 -0.0317 H 0 0 0 0 0 0 -3.5448 -1.0001 1.0672 H 0 0 0 0 0 0 -5.5685 -2.3104 1.6280 H 0 0 0 0 0 0 -7.3849 -1.2851 2.9906 H 0 0 0 0 0 0 -5.1560 2.3830 3.2320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC04439822 > 1.51318 > 8.18336e-05 > 1 > ZINC04439822-927 $$$$ ZINC04441466 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.1668 -0.7132 -0.4557 C 0 0 0 0 0 0 0.6720 -0.4287 -0.5090 C 0 0 0 0 0 0 -0.1022 -1.3428 -0.7771 O 0 0 0 0 0 0 0.3099 0.8426 -0.2642 N 0 0 0 0 0 0 -0.9884 1.4227 -0.2359 C 0 0 0 0 0 0 -1.0684 2.8295 -0.2917 C 0 0 0 0 0 0 -2.3157 3.4820 -0.2532 C 0 0 0 0 0 0 -3.5118 2.7350 -0.1502 C 0 0 0 0 0 0 -3.4307 1.3298 -0.0837 C 0 0 0 0 0 0 -2.1846 0.6760 -0.1218 C 0 0 0 0 0 0 -4.7388 3.2962 -0.1091 N 0 0 0 0 0 0 -5.0904 4.6467 -0.1510 C 0 0 0 0 0 0 -6.3381 5.1849 -0.1259 C 0 0 0 0 0 0 -7.5562 4.3721 -0.0467 C 0 0 0 0 0 0 -7.5777 3.1402 0.0025 O 0 0 0 0 0 0 -8.7155 5.0317 -0.0235 N 0 0 0 0 0 0 -8.9226 6.3654 -0.0685 C 0 0 0 0 0 0 -10.5150 6.8678 0.0041 S 0 0 0 0 0 0 -7.7888 7.1461 -0.1638 N 0 0 0 0 0 0 -6.5110 6.6483 -0.1789 C 0 0 0 0 0 0 -5.5327 7.4022 -0.2370 O 0 0 0 0 0 0 -7.9245 8.6281 -0.2305 C 0 0 0 0 0 0 -7.9569 9.2578 1.1526 C 0 0 0 0 0 0 -7.0188 10.0932 1.6221 C 0 0 0 0 0 0 2.5711 -0.4629 0.5250 H 0 0 0 0 0 0 2.3575 -1.7709 -0.6406 H 0 0 0 0 0 0 2.6942 -0.1364 -1.2152 H 0 0 0 0 0 0 1.0733 1.4831 -0.1202 H 0 0 0 0 0 0 -0.1728 3.4275 -0.3717 H 0 0 0 0 0 0 -2.3219 4.5586 -0.3057 H 0 0 0 0 0 0 -4.3271 0.7331 0.0003 H 0 0 0 0 0 0 -2.1755 -0.4013 -0.0551 H 0 0 0 0 0 0 -5.5106 2.6370 -0.0492 H 0 0 0 0 0 0 -4.2423 5.3115 -0.2080 H 0 0 0 0 0 0 -9.5436 4.4604 0.0392 H 0 0 0 0 0 0 -7.1207 9.0855 -0.8111 H 0 0 0 0 0 0 -8.8111 8.9464 -0.7793 H 0 0 0 0 0 0 -8.8023 9.0085 1.7795 H 0 0 0 0 0 0 -7.0947 10.5175 2.6127 H 0 0 0 0 0 0 -6.1598 10.3642 1.0247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC04441466 > 2.65948 > 0.00010978 > 1 > ZINC04441466-928 $$$$ ZINC04441824 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.3169 8.2414 2.0857 C 0 0 0 0 0 0 0.4497 8.2214 0.8437 N 0 0 0 0 0 0 0.1542 8.9300 -0.2752 C 0 0 0 0 0 0 -1.1623 9.9533 -0.4253 S 0 0 0 0 0 0 1.1348 8.7455 -1.3699 C 0 0 0 0 0 0 1.8648 7.6063 -1.6091 C 0 0 0 0 0 0 2.8022 7.6053 -2.6285 N 0 0 0 0 0 0 1.7158 6.4171 -0.8988 N 0 0 0 0 0 0 2.8628 5.6577 -0.3943 C 0 0 0 0 0 0 3.0503 4.3116 -1.1254 C 0 0 0 0 0 0 1.8040 3.5440 -1.1694 N 0 0 0 0 0 0 0.6920 4.3124 -1.7327 C 0 0 0 0 0 0 0.4784 5.6338 -0.9727 C 0 0 0 0 0 0 1.6655 2.3238 -0.5988 C 0 0 0 0 0 0 0.4770 1.9662 0.0757 C 0 0 0 0 0 0 0.3444 0.6973 0.6705 C 0 0 0 0 0 0 1.3884 -0.2443 0.6054 C 0 0 0 0 0 0 2.5806 0.1092 -0.0712 C 0 0 0 0 0 0 2.7139 1.3798 -0.6639 C 0 0 0 0 0 0 1.1710 -1.4603 1.2143 O 0 0 0 0 0 0 2.2019 -2.4349 1.1520 C 0 0 0 0 0 0 1.3199 9.8953 -2.2144 C 0 0 0 0 0 0 1.5622 10.7673 -2.9426 N 0 0 0 0 0 0 -0.3500 9.2480 2.5054 H 0 0 0 0 0 0 -1.3404 7.9040 1.9164 H 0 0 0 0 0 0 0.1413 7.5813 2.8220 H 0 0 0 0 0 0 1.2263 7.5752 0.7515 H 0 0 0 0 0 0 3.2032 6.7410 -2.9647 H 0 0 0 0 0 0 2.9163 8.3897 -3.2630 H 0 0 0 0 0 0 2.7069 5.4699 0.6687 H 0 0 0 0 0 0 3.7737 6.2536 -0.4684 H 0 0 0 0 0 0 3.8468 3.7549 -0.6315 H 0 0 0 0 0 0 3.3843 4.4890 -2.1482 H 0 0 0 0 0 0 0.9250 4.5336 -2.7753 H 0 0 0 0 0 0 -0.2309 3.7327 -1.7571 H 0 0 0 0 0 0 0.1288 5.4244 0.0389 H 0 0 0 0 0 0 -0.3080 6.2111 -1.4614 H 0 0 0 0 0 0 -0.3418 2.6631 0.1639 H 0 0 0 0 0 0 -0.5693 0.4418 1.1863 H 0 0 0 0 0 0 3.4083 -0.5774 -0.1544 H 0 0 0 0 0 0 3.6280 1.6120 -1.1886 H 0 0 0 0 0 0 2.4268 -2.7121 0.1212 H 0 0 0 0 0 0 3.1124 -2.0840 1.6397 H 0 0 0 0 0 0 1.8767 -3.3361 1.6715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 3 0 0 0 M END > ZINC04441824 > 83.4971 > 0.000153471 > 1 > ZINC04441824-929 $$$$ ZINC04441827 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.5159 11.7531 -2.8490 C 0 0 0 0 0 0 0.8143 10.5377 -2.0960 N 0 0 0 0 0 0 1.6353 9.5442 -2.5304 C 0 0 0 0 0 0 2.4477 9.5448 -4.0002 S 0 0 0 0 0 0 1.7788 8.4542 -1.5461 C 0 0 0 0 0 0 1.6556 7.1154 -1.8115 C 0 0 0 0 0 0 1.3320 6.6328 -3.0687 N 0 0 0 0 0 0 1.8367 6.1812 -0.7989 N 0 0 0 0 0 0 3.0753 6.0626 -0.0254 C 0 0 0 0 0 0 3.7792 4.7095 -0.2600 C 0 0 0 0 0 0 2.8668 3.5744 -0.0921 N 0 0 0 0 0 0 1.6297 3.7078 -0.8661 C 0 0 0 0 0 0 0.9292 5.0524 -0.5988 C 0 0 0 0 0 0 3.1422 2.5153 0.7048 C 0 0 0 0 0 0 2.1200 1.8755 1.4398 C 0 0 0 0 0 0 2.4133 0.7758 2.2682 C 0 0 0 0 0 0 3.7285 0.2877 2.3829 C 0 0 0 0 0 0 4.7564 0.9264 1.6482 C 0 0 0 0 0 0 4.4628 2.0280 0.8212 C 0 0 0 0 0 0 3.9232 -0.7924 3.2150 O 0 0 0 0 0 0 5.2414 -1.3021 3.3533 C 0 0 0 0 0 0 2.0426 8.9261 -0.2162 C 0 0 0 0 0 0 2.2210 9.3470 0.8507 N 0 0 0 0 0 0 1.4254 12.3230 -3.0453 H 0 0 0 0 0 0 0.0448 11.5145 -3.8038 H 0 0 0 0 0 0 -0.1660 12.3890 -2.2844 H 0 0 0 0 0 0 0.3725 10.4336 -1.1931 H 0 0 0 0 0 0 1.4834 7.2540 -3.8596 H 0 0 0 0 0 0 1.5445 5.6700 -3.2849 H 0 0 0 0 0 0 2.8352 6.1736 1.0331 H 0 0 0 0 0 0 3.7646 6.8700 -0.2746 H 0 0 0 0 0 0 4.6272 4.6384 0.4216 H 0 0 0 0 0 0 4.1870 4.6795 -1.2713 H 0 0 0 0 0 0 1.8876 3.6427 -1.9236 H 0 0 0 0 0 0 0.9413 2.8836 -0.6816 H 0 0 0 0 0 0 0.5647 5.0788 0.4288 H 0 0 0 0 0 0 0.0510 5.1527 -1.2381 H 0 0 0 0 0 0 1.1024 2.2313 1.3962 H 0 0 0 0 0 0 1.6204 0.3020 2.8275 H 0 0 0 0 0 0 5.7799 0.5898 1.6975 H 0 0 0 0 0 0 5.2655 2.4827 0.2610 H 0 0 0 0 0 0 5.6326 -1.6596 2.3999 H 0 0 0 0 0 0 5.9180 -0.5516 3.7641 H 0 0 0 0 0 0 5.2298 -2.1469 4.0419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 3 0 0 0 M END > ZINC04441827 > 85.8738 > 7.96149e-05 > 1 > ZINC04441827-930 $$$$ ZINC04442587 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.8697 -0.7926 -1.1452 C 0 0 0 0 0 0 -4.1261 -1.9653 -0.7275 N 0 0 0 0 0 0 -4.6055 -3.2682 -0.6698 C 0 0 0 0 0 0 -3.5667 -4.0474 -0.2222 C 0 0 0 0 0 0 -2.4538 -3.2434 -0.0032 N 0 0 0 0 0 0 -2.8448 -2.0145 -0.3196 C 0 0 0 0 0 0 -1.8304 -0.5761 -0.2334 S 0 0 0 0 0 0 -0.3206 -1.3184 0.4791 C 0 0 0 0 0 0 0.8127 -0.3453 0.7380 C 0 0 0 0 0 0 0.5678 0.9555 0.3554 N 0 0 0 0 0 0 -0.3246 1.1851 -0.0594 H 0 0 0 0 0 0 1.5054 1.9608 0.5338 C 0 0 0 0 0 0 1.2498 3.1805 0.1686 N 0 0 0 0 0 0 0.0075 3.4659 -0.4075 C 0 0 0 0 0 0 -0.1386 3.4632 -1.8095 C 0 0 0 0 0 0 -1.3968 3.7020 -2.3950 C 0 0 0 0 0 0 -2.5295 3.9565 -1.5825 C 0 0 0 0 0 0 -2.3697 3.9787 -0.1831 C 0 0 0 0 0 0 -1.1123 3.7430 0.4040 C 0 0 0 0 0 0 -3.7974 4.1871 -2.0686 O 0 0 0 0 0 0 -3.9763 4.2324 -3.4766 C 0 0 0 0 0 0 2.7272 1.5806 1.1228 N 0 0 0 0 0 0 2.8726 0.3296 1.4506 C 0 0 0 0 0 0 1.9358 -0.7028 1.2821 N 0 0 0 0 0 0 4.0605 -0.0208 2.0194 N 0 0 0 0 0 0 -4.3798 -0.3336 -2.0045 H 0 0 0 0 0 0 -5.8877 -1.0668 -1.4213 H 0 0 0 0 0 0 -4.9054 -0.0704 -0.3289 H 0 0 0 0 0 0 -5.6165 -3.5324 -0.9427 H 0 0 0 0 0 0 -3.5330 -5.1127 -0.0423 H 0 0 0 0 0 0 0.0386 -2.1004 -0.1912 H 0 0 0 0 0 0 -0.5793 -1.8076 1.4192 H 0 0 0 0 0 0 0.7165 3.2694 -2.4419 H 0 0 0 0 0 0 -1.4650 3.6834 -3.4717 H 0 0 0 0 0 0 -3.2235 4.1830 0.4463 H 0 0 0 0 0 0 -1.0126 3.7686 1.4801 H 0 0 0 0 0 0 -5.0209 4.4489 -3.6997 H 0 0 0 0 0 0 -3.3727 5.0198 -3.9303 H 0 0 0 0 0 0 -3.7317 3.2759 -3.9403 H 0 0 0 0 0 0 4.2632 -0.9630 2.3065 H 0 0 0 0 0 0 4.7946 0.6468 2.1835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 24 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 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 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04442587 > -92.7131 > 0.000124488 > 1 > ZINC04442587-931 $$$$ ZINC04451074 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 7.1298 5.5953 -0.5783 C 0 0 0 0 0 0 5.8978 6.1645 -0.1633 O 0 0 0 0 0 0 4.7778 5.3596 -0.1301 C 0 0 0 0 0 0 4.7891 3.9858 -0.4715 C 0 0 0 0 0 0 3.6072 3.2249 -0.4133 C 0 0 0 0 0 0 2.3857 3.8080 -0.0157 C 0 0 0 0 0 0 2.3826 5.1798 0.3222 C 0 0 0 0 0 0 3.5633 5.9618 0.2681 C 0 0 0 0 0 0 3.6055 7.3032 0.5895 O 0 0 0 0 0 0 2.3915 7.9574 0.9261 C 0 0 0 0 0 0 1.1484 3.0019 0.0568 C 0 0 0 0 0 0 1.1680 1.6511 0.4726 C 0 0 0 0 0 0 -0.0331 0.9155 0.5211 C 0 0 0 0 0 0 -1.2485 1.5327 0.1537 C 0 0 0 0 0 0 -2.6201 1.0897 0.0876 C 0 0 0 0 0 0 -3.4791 2.0618 -0.3333 C 0 0 0 0 0 0 -4.8671 1.7574 -0.4437 C 0 0 0 0 0 0 -5.3387 0.5268 -0.1388 C 0 0 0 0 0 0 -4.4317 -0.5402 0.3181 C 0 0 0 0 0 0 -4.7970 -1.6735 0.6088 O 0 0 0 0 0 0 -3.1247 -0.2017 0.4065 N 0 0 0 0 0 0 -2.4897 -0.9197 0.7177 H 0 0 0 0 0 0 -5.6612 2.7538 -0.8624 O 0 0 0 0 0 0 -2.7148 3.5845 -0.6836 S 0 0 0 0 0 0 -1.1388 2.9059 -0.2474 C 0 0 0 0 0 0 0.0109 3.6416 -0.3020 N 0 0 0 0 0 0 7.0706 5.2179 -1.6000 H 0 0 0 0 0 0 7.9043 6.3619 -0.5553 H 0 0 0 0 0 0 7.4425 4.7913 0.0890 H 0 0 0 0 0 0 5.6943 3.4902 -0.7850 H 0 0 0 0 0 0 3.6418 2.1820 -0.6905 H 0 0 0 0 0 0 1.4448 5.6161 0.6282 H 0 0 0 0 0 0 2.5929 9.0116 1.1155 H 0 0 0 0 0 0 1.6682 7.9015 0.1114 H 0 0 0 0 0 0 1.9513 7.5388 1.8320 H 0 0 0 0 0 0 2.0980 1.1854 0.7652 H 0 0 0 0 0 0 -0.0278 -0.1152 0.8404 H 0 0 0 0 0 0 -6.3902 0.2983 -0.2231 H 0 0 0 0 0 0 -6.5479 2.4300 -0.8944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 26 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 25 2 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 23 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 23 39 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC04451074 > 25.6037 > 3.81067e-05 > 1 > ZINC04451074-932 $$$$ ZINC04451074 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 7.1363 5.6036 -0.5531 C 0 0 0 0 0 0 5.8940 6.1725 -0.1703 O 0 0 0 0 0 0 4.7795 5.3598 -0.1370 C 0 0 0 0 0 0 4.8055 3.9800 -0.4526 C 0 0 0 0 0 0 3.6286 3.2111 -0.3961 C 0 0 0 0 0 0 2.3967 3.7911 -0.0250 C 0 0 0 0 0 0 2.3800 5.1691 0.2863 C 0 0 0 0 0 0 3.5550 5.9595 0.2333 C 0 0 0 0 0 0 3.5820 7.3071 0.5295 O 0 0 0 0 0 0 2.3576 7.9560 0.8375 C 0 0 0 0 0 0 1.1616 2.9799 0.0470 C 0 0 0 0 0 0 1.1871 1.6204 0.4175 C 0 0 0 0 0 0 -0.0164 0.8941 0.4641 C 0 0 0 0 0 0 -1.2360 1.5209 0.1421 C 0 0 0 0 0 0 -2.6165 1.0387 0.0992 C 0 0 0 0 0 0 -3.5157 2.0798 -0.2918 C 0 0 0 0 0 0 -4.8854 1.8020 -0.3880 C 0 0 0 0 0 0 -5.3297 0.5040 -0.0956 C 0 0 0 0 0 0 -4.3705 -0.4536 0.2805 C 0 0 0 0 0 0 -4.7750 -1.7194 0.5693 O 0 0 0 0 0 0 -3.0520 -0.1973 0.3762 N 0 0 0 0 0 0 -5.7043 -1.8464 0.4885 H 0 0 0 0 0 0 -5.7668 2.7772 -0.7588 O 0 0 0 0 0 0 -2.6938 3.6099 -0.5993 S 0 0 0 0 0 0 -1.1334 2.8970 -0.2141 C 0 0 0 0 0 0 0.0176 3.6280 -0.2659 N 0 0 0 0 0 0 7.0968 5.2054 -1.5679 H 0 0 0 0 0 0 7.9054 6.3756 -0.5325 H 0 0 0 0 0 0 7.4428 4.8151 0.1354 H 0 0 0 0 0 0 5.7184 3.4854 -0.7448 H 0 0 0 0 0 0 3.6757 2.1636 -0.6536 H 0 0 0 0 0 0 1.4338 5.6028 0.5702 H 0 0 0 0 0 0 2.5466 9.0154 1.0097 H 0 0 0 0 0 0 1.6460 7.8781 0.0143 H 0 0 0 0 0 0 1.9088 7.5501 1.7449 H 0 0 0 0 0 0 2.1150 1.1353 0.6781 H 0 0 0 0 0 0 -0.0141 -0.1477 0.7489 H 0 0 0 0 0 0 -6.3756 0.2480 -0.1573 H 0 0 0 0 0 0 -6.6654 2.4934 -0.7975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 26 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 25 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 38 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 39 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC04451074 > -44.5045 > 3.68508e-05 > 1 > ZINC04451074-933 $$$$ ZINC04454698 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.4251 -0.6190 0.5498 C 0 0 0 0 0 0 0.1430 -0.0465 0.4374 C 0 0 0 0 0 0 -0.0013 1.3217 0.1425 C 0 0 0 0 0 0 1.1529 2.1216 -0.0623 C 0 0 0 0 0 0 2.4318 1.5471 0.0626 C 0 0 0 0 0 0 2.5820 0.1740 0.3556 C 0 0 0 0 0 0 3.9607 -0.4084 0.4903 C 0 0 0 0 0 0 4.8970 0.2929 0.8696 O 0 0 0 0 0 0 4.0582 -1.6966 0.1235 N 0 0 0 0 0 0 5.1393 -2.5239 0.1071 C 0 0 0 0 0 0 5.0988 -3.9055 0.0189 C 0 0 0 0 0 0 6.4070 -4.5053 -0.0709 C 0 0 0 0 0 0 7.4131 -3.5769 0.0045 C 0 0 0 0 0 0 6.7993 -1.9630 0.1620 S 0 0 0 0 0 0 8.8790 -3.8562 -0.0608 C 0 0 0 0 0 0 9.1866 -5.3537 0.1057 C 0 0 0 0 0 0 8.1854 -6.2223 -0.6780 C 0 0 0 0 0 0 6.7292 -5.9728 -0.2342 C 0 0 0 0 0 0 3.8014 -4.6587 -0.0139 C 0 0 0 0 0 0 2.7761 -4.2147 -0.5222 O 0 0 0 0 0 0 3.7834 -5.8105 0.6447 N 0 0 0 0 0 0 1.0506 3.4583 -0.3732 O 0 0 0 0 0 0 -0.2389 3.8605 -0.8204 C 0 0 0 0 0 0 -1.3103 3.2759 0.1131 C 0 0 0 0 0 0 -1.2673 1.8545 0.0551 O 0 0 0 0 0 0 1.5046 -1.6682 0.7969 H 0 0 0 0 0 0 -0.7362 -0.6548 0.5901 H 0 0 0 0 0 0 3.3071 2.1657 -0.0779 H 0 0 0 0 0 0 3.1898 -2.1255 -0.1676 H 0 0 0 0 0 0 9.2555 -3.5146 -1.0257 H 0 0 0 0 0 0 9.4085 -3.2772 0.6969 H 0 0 0 0 0 0 10.2121 -5.5644 -0.1998 H 0 0 0 0 0 0 9.1203 -5.6152 1.1627 H 0 0 0 0 0 0 8.2786 -5.9825 -1.7384 H 0 0 0 0 0 0 8.4330 -7.2798 -0.5808 H 0 0 0 0 0 0 6.0555 -6.4390 -0.9544 H 0 0 0 0 0 0 6.5701 -6.4846 0.7149 H 0 0 0 0 0 0 4.6096 -6.1154 1.1308 H 0 0 0 0 0 0 2.9176 -6.3232 0.6834 H 0 0 0 0 0 0 -0.2882 4.9494 -0.8215 H 0 0 0 0 0 0 -0.3955 3.5280 -1.8476 H 0 0 0 0 0 0 -1.1541 3.6100 1.1399 H 0 0 0 0 0 0 -2.3023 3.6117 -0.1891 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 28 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 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 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 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC04454698 > 1.21957 > 5.70657e-05 > 1 > ZINC04454698-934 $$$$ ZINC04454767 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.5211 6.2217 -3.6669 C 0 0 0 0 0 0 2.0619 6.3472 -3.6995 C 0 0 0 0 0 0 2.5707 7.0509 -2.4197 C 0 0 0 0 0 0 2.4938 6.1494 -1.1987 C 0 0 0 0 0 0 2.4678 4.7999 -1.2355 C 0 0 0 0 0 0 2.3337 3.9545 0.0258 C 0 0 1 0 0 0 3.1792 3.2649 0.0478 H 0 0 0 0 0 0 2.4595 4.8386 1.2571 C 0 0 0 0 0 0 2.4938 6.1896 1.1803 C 0 0 0 0 0 0 2.4312 6.8552 -0.0206 O 0 0 0 0 0 0 2.5935 7.0603 2.2484 N 0 0 0 0 0 0 2.5624 4.1575 2.5086 C 0 0 0 0 0 0 2.6737 3.6462 3.5421 N 0 0 0 0 0 0 1.0384 3.1498 0.0583 C 0 0 0 0 0 0 1.0743 1.7407 0.0471 C 0 0 0 0 0 0 -0.1237 1.0020 0.0771 C 0 0 0 0 0 0 -1.3733 1.6506 0.1188 C 0 0 0 0 0 0 -1.4064 3.0671 0.1281 C 0 0 0 0 0 0 -0.2094 3.8082 0.0972 C 0 0 0 0 0 0 -2.4922 0.8472 0.1463 O 0 0 0 0 0 0 -3.7659 1.4727 0.1950 C 0 0 0 0 0 0 -4.8070 0.4347 0.2220 C 0 0 0 0 0 0 -5.6592 -0.4396 0.2445 C 0 0 0 0 0 0 2.6161 4.1029 -2.5366 C 0 0 0 0 0 0 2.7152 2.8813 -2.6419 O 0 0 0 0 0 0 2.7280 4.9528 -3.8102 C 0 0 0 0 0 0 2.4500 7.1880 -4.9300 C 0 0 0 0 0 0 0.0441 7.2015 -3.6191 H 0 0 0 0 0 0 0.1459 5.7228 -4.5615 H 0 0 0 0 0 0 0.1645 5.6510 -2.8088 H 0 0 0 0 0 0 2.0092 7.9673 -2.2309 H 0 0 0 0 0 0 3.6140 7.3474 -2.5372 H 0 0 0 0 0 0 2.6002 8.0615 2.1083 H 0 0 0 0 0 0 2.6337 6.7547 3.2130 H 0 0 0 0 0 0 2.0179 1.2161 0.0048 H 0 0 0 0 0 0 -0.0863 -0.0774 0.0649 H 0 0 0 0 0 0 -2.3384 3.6095 0.1582 H 0 0 0 0 0 0 -0.2553 4.8878 0.1031 H 0 0 0 0 0 0 -3.8720 2.0825 1.0933 H 0 0 0 0 0 0 -3.9327 2.0970 -0.6839 H 0 0 0 0 0 0 -6.3944 -1.2121 0.2642 H 0 0 0 0 0 0 2.2991 4.3920 -4.6411 H 0 0 0 0 0 0 3.7902 5.0636 -4.0283 H 0 0 0 0 0 0 3.5311 7.3097 -5.0091 H 0 0 0 0 0 0 2.1074 6.7220 -5.8550 H 0 0 0 0 0 0 2.0125 8.1863 -4.8856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 14 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 3 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 3 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04454767 > 6_R_5_8_14_7 > 38.9242 > 8.74937e-05 > 1 > 6_R_5_8_14_7 > 6_R_5_8_14_7 > ZINC04454767-935 $$$$ ZINC04454771 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.4579 0.6641 1.3732 C 0 0 0 0 0 0 4.2602 1.9464 0.5328 C 0 0 0 0 0 0 3.2791 2.9058 1.2480 C 0 0 0 0 0 0 1.8258 2.4751 1.1152 C 0 0 0 0 0 0 1.3381 1.6686 0.1476 C 0 0 0 0 0 0 -0.1301 1.2623 0.0863 C 0 0 1 0 0 0 -0.1624 0.1721 0.1254 H 0 0 0 0 0 0 -0.8580 1.7537 1.3286 C 0 0 0 0 0 0 -0.2663 2.5478 2.2512 C 0 0 0 0 0 0 1.0391 2.9607 2.1328 O 0 0 0 0 0 0 -0.8605 3.0399 3.3973 N 0 0 0 0 0 0 -2.2079 1.3114 1.4797 C 0 0 0 0 0 0 -3.2992 0.9625 1.6483 N 0 0 0 0 0 0 -0.8243 1.7250 -1.1912 C 0 0 0 0 0 0 -1.0286 3.0992 -1.4356 C 0 0 0 0 0 0 -1.6696 3.5250 -2.6147 C 0 0 0 0 0 0 -2.1164 2.5820 -3.5745 C 0 0 0 0 0 0 -1.9043 1.2075 -3.3248 C 0 0 0 0 0 0 -1.2652 0.7838 -2.1438 C 0 0 0 0 0 0 -2.4271 0.0217 -4.4668 Cl 0 0 0 0 0 0 -2.7503 2.9270 -4.7504 O 0 0 0 0 0 0 -2.9897 4.3009 -5.0138 C 0 0 0 0 0 0 -3.6808 4.4241 -6.3055 C 0 0 0 0 0 0 -4.2550 4.5071 -7.3800 C 0 0 0 0 0 0 2.2672 1.0887 -0.8506 C 0 0 0 0 0 0 1.9441 0.2075 -1.6456 O 0 0 0 0 0 0 3.7093 1.6083 -0.8748 C 0 0 0 0 0 0 5.6284 2.6372 0.3824 C 0 0 0 0 0 0 5.1305 -0.0359 0.8754 H 0 0 0 0 0 0 4.8918 0.8913 2.3478 H 0 0 0 0 0 0 3.5216 0.1363 1.5573 H 0 0 0 0 0 0 3.5349 3.0068 2.3039 H 0 0 0 0 0 0 3.3513 3.9066 0.8197 H 0 0 0 0 0 0 -0.3465 3.6229 4.0441 H 0 0 0 0 0 0 -1.8172 2.8369 3.6602 H 0 0 0 0 0 0 -0.6941 3.8362 -0.7189 H 0 0 0 0 0 0 -1.8066 4.5851 -2.7605 H 0 0 0 0 0 0 -1.1072 -0.2729 -1.9841 H 0 0 0 0 0 0 -3.6246 4.7457 -4.2464 H 0 0 0 0 0 0 -2.0551 4.8600 -5.0754 H 0 0 0 0 0 0 -4.7567 4.5637 -8.3196 H 0 0 0 0 0 0 4.3416 0.8666 -1.3636 H 0 0 0 0 0 0 3.7246 2.4956 -1.5080 H 0 0 0 0 0 0 5.5550 3.5503 -0.2100 H 0 0 0 0 0 0 6.0466 2.9110 1.3520 H 0 0 0 0 0 0 6.3507 1.9868 -0.1130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 14 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 3 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 3 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04454771 > 6_R_5_8_14_7 > 44.1292 > 9.12172e-05 > 1 > 6_R_5_8_14_7 > 6_R_5_8_14_7 > ZINC04454771-936 $$$$ ZINC04455842 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 8.9195 10.3376 -0.2864 C 0 0 0 0 0 0 9.0976 8.9082 -0.0411 N 0 0 0 0 0 0 10.4829 8.5080 0.1961 C 0 0 0 0 0 0 8.0656 8.0246 -0.0379 C 0 0 0 0 0 0 6.7252 8.4722 0.0360 C 0 0 0 0 0 0 5.6540 7.5573 0.0405 C 0 0 0 0 0 0 5.8956 6.1702 -0.0300 C 0 0 0 0 0 0 7.2302 5.7148 -0.1048 C 0 0 0 0 0 0 8.2999 6.6309 -0.1081 C 0 0 0 0 0 0 4.7577 5.2371 -0.0237 C 0 0 0 0 0 0 4.9171 3.9636 -0.0848 N 0 0 0 0 0 0 3.7993 3.1971 -0.0721 N 0 0 0 0 0 0 3.7803 1.8574 -0.1285 C 0 0 0 0 0 0 4.8031 1.1760 -0.1990 O 0 0 0 0 0 0 2.4163 1.3328 -0.0954 C 0 0 0 0 0 0 2.2469 -0.0118 -0.1460 C 0 0 0 0 0 0 0.9064 -0.5806 -0.1158 C 0 0 0 0 0 0 0.6575 -1.7814 -0.1570 O 0 0 0 0 0 0 -0.0876 0.3235 -0.0367 N 0 0 0 0 0 0 -1.0258 -0.0411 -0.0142 H 0 0 0 0 0 0 0.1102 1.7001 0.0141 C 0 0 0 0 0 0 1.3053 2.1992 -0.0132 N 0 0 0 0 0 0 -1.4823 2.5603 0.1156 S 0 0 0 0 0 0 -0.9362 4.2878 0.1673 C 0 0 0 0 0 0 8.2280 10.5063 -1.1130 H 0 0 0 0 0 0 8.5229 10.8306 0.6020 H 0 0 0 0 0 0 9.8571 10.8274 -0.5523 H 0 0 0 0 0 0 10.9008 8.0345 -0.6932 H 0 0 0 0 0 0 11.1169 9.3572 0.4543 H 0 0 0 0 0 0 10.5463 7.8012 1.0247 H 0 0 0 0 0 0 6.4958 9.5244 0.1016 H 0 0 0 0 0 0 4.6437 7.9339 0.1010 H 0 0 0 0 0 0 7.4448 4.6568 -0.1622 H 0 0 0 0 0 0 9.3023 6.2374 -0.1763 H 0 0 0 0 0 0 3.7541 5.6616 0.0354 H 0 0 0 0 0 0 2.9051 3.6621 -0.0159 H 0 0 0 0 0 0 3.0945 -0.6811 -0.2091 H 0 0 0 0 0 0 -0.3002 4.4598 1.0360 H 0 0 0 0 0 0 -0.3721 4.5355 -0.7321 H 0 0 0 0 0 0 -1.7970 4.9531 0.2308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC04455842 > -32.5428 > 5.94277e-05 > 1 > ZINC04455842-937 $$$$ ZINC04455842 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.9296 12.2617 0.1299 C 0 0 0 0 0 0 -1.5972 11.6745 0.0076 N 0 0 0 0 0 0 -0.5290 12.6496 -0.2019 C 0 0 0 0 0 0 -1.3690 10.3374 0.0810 C 0 0 0 0 0 0 -2.3561 9.4577 0.5852 C 0 0 0 0 0 0 -2.1208 8.0710 0.6628 C 0 0 0 0 0 0 -0.8918 7.5274 0.2365 C 0 0 0 0 0 0 0.0989 8.3980 -0.2683 C 0 0 0 0 0 0 -0.1378 9.7843 -0.3440 C 0 0 0 0 0 0 -0.6735 6.0750 0.3279 C 0 0 0 0 0 0 0.4242 5.5234 -0.0501 N 0 0 0 0 0 0 0.5242 4.1779 0.0740 N 0 0 0 0 0 0 1.6386 3.4739 -0.1870 C 0 0 0 0 0 0 2.7057 3.9966 -0.5011 O 0 0 0 0 0 0 1.4256 2.0404 -0.0435 C 0 0 0 0 0 0 2.4421 1.2568 0.3698 C 0 0 0 0 0 0 2.2236 -0.1834 0.5215 C 0 0 0 0 0 0 0.9487 -0.6803 0.2065 N 0 0 0 0 0 0 0.0203 0.1243 -0.2167 C 0 0 0 0 0 0 0.1902 1.4899 -0.3585 N 0 0 0 0 0 0 -1.6621 -0.3380 -0.7049 S 0 0 0 0 0 0 -1.6129 -2.1317 -0.4423 C 0 0 0 0 0 0 3.1234 -0.9222 0.9138 O 0 0 0 0 0 0 -3.6614 11.6857 -0.4382 H 0 0 0 0 0 0 -3.2426 12.2832 1.1746 H 0 0 0 0 0 0 -2.9639 13.2827 -0.2523 H 0 0 0 0 0 0 -0.2198 12.6581 -1.2479 H 0 0 0 0 0 0 -0.8383 13.6608 0.0654 H 0 0 0 0 0 0 0.3404 12.4110 0.4124 H 0 0 0 0 0 0 -3.3066 9.8326 0.9318 H 0 0 0 0 0 0 -2.8957 7.4300 1.0565 H 0 0 0 0 0 0 1.0506 8.0097 -0.6033 H 0 0 0 0 0 0 0.6445 10.4100 -0.7451 H 0 0 0 0 0 0 -1.4830 5.4661 0.7339 H 0 0 0 0 0 0 -0.2772 3.6978 0.4507 H 0 0 0 0 0 0 3.4119 1.6772 0.6007 H 0 0 0 0 0 0 -0.8420 -2.5859 -1.0654 H 0 0 0 0 0 0 -1.3898 -2.3573 0.6008 H 0 0 0 0 0 0 -2.5732 -2.5789 -0.6969 H 0 0 0 0 0 0 -0.4702 2.0545 -0.8722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 3 28 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 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 23 2 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC04455842 > -12.3172 > 8.37852e-05 > 1 > ZINC04455842-938 $$$$ ZINC04455842 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.9324 12.2977 -0.1678 C 0 0 0 0 0 0 -1.6129 11.7157 0.0671 N 0 0 0 0 0 0 -0.5585 12.6978 0.3103 C 0 0 0 0 0 0 -1.3840 10.3766 0.0578 C 0 0 0 0 0 0 -2.4557 9.4550 0.1273 C 0 0 0 0 0 0 -2.2199 8.0662 0.1187 C 0 0 0 0 0 0 -0.9056 7.5626 0.0392 C 0 0 0 0 0 0 0.1698 8.4751 -0.0312 C 0 0 0 0 0 0 -0.0677 9.8633 -0.0214 C 0 0 0 0 0 0 -0.6897 6.1071 0.0317 C 0 0 0 0 0 0 0.4844 5.5884 -0.0380 N 0 0 0 0 0 0 0.5594 4.2340 -0.0374 N 0 0 0 0 0 0 1.6851 3.5113 -0.1031 C 0 0 0 0 0 0 2.8206 3.9859 -0.1740 O 0 0 0 0 0 0 1.4478 2.0252 -0.0831 C 0 0 0 0 0 0 2.5272 1.1267 -0.1455 C 0 0 0 0 0 0 2.2129 -0.2300 -0.1212 C 0 0 0 0 0 0 0.9500 -0.6562 -0.0427 N 0 0 0 0 0 0 0.0088 0.2729 0.0111 C 0 0 0 0 0 0 0.1740 1.5842 -0.0039 N 0 0 0 0 0 0 -1.6855 -0.2655 0.1163 S 0 0 0 0 0 0 -1.5080 -2.0728 0.1125 C 0 0 0 0 0 0 3.2031 -1.1583 -0.1780 O 0 0 0 0 0 0 -3.4350 11.7980 -0.9971 H 0 0 0 0 0 0 -3.5557 12.2015 0.7220 H 0 0 0 0 0 0 -2.8735 13.3563 -0.4242 H 0 0 0 0 0 0 0.0594 12.8225 -0.5799 H 0 0 0 0 0 0 -0.9620 13.6748 0.5791 H 0 0 0 0 0 0 0.0835 12.3821 1.1339 H 0 0 0 0 0 0 -3.4765 9.7968 0.1995 H 0 0 0 0 0 0 -3.0614 7.3914 0.1761 H 0 0 0 0 0 0 1.1878 8.1176 -0.0954 H 0 0 0 0 0 0 0.7836 10.5230 -0.0867 H 0 0 0 0 0 0 -1.5703 5.4643 0.0882 H 0 0 0 0 0 0 -0.2959 3.6925 0.0168 H 0 0 0 0 0 0 3.5391 1.5027 -0.2085 H 0 0 0 0 0 0 -1.0171 -2.4049 -0.8026 H 0 0 0 0 0 0 -0.9095 -2.3981 0.9637 H 0 0 0 0 0 0 -2.4859 -2.5483 0.1738 H 0 0 0 0 0 0 4.0601 -0.7711 -0.2318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 3 28 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 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 36 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 19 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC04455842 > -116.708 > 0.000146668 > 1 > ZINC04455842-939 $$$$ ZINC04460249 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.8727 2.2366 -0.6783 C 0 0 0 0 0 0 -1.7684 2.4425 0.4044 O 0 0 0 0 0 0 -2.3270 1.3304 1.0014 C 0 0 0 0 0 0 -2.0464 -0.0068 0.6294 C 0 0 0 0 0 0 -2.6606 -1.0743 1.3117 C 0 0 0 0 0 0 -3.5632 -0.8186 2.3609 C 0 0 0 0 0 0 -3.8736 0.5081 2.7299 C 0 0 0 0 0 0 -3.2326 1.5701 2.0544 C 0 0 0 0 0 0 -3.4693 2.8669 2.4023 O 0 0 0 0 0 0 -4.7989 0.8064 3.8399 C 0 0 0 0 0 0 -6.0727 0.3852 4.0758 C 0 0 0 0 0 0 -6.6888 0.7691 5.3457 C 0 0 0 0 0 0 -6.1772 1.5049 6.2813 N 0 0 0 0 0 0 -7.9594 0.2454 5.5067 N 0 0 0 0 0 0 -8.6669 0.5033 6.6652 N 0 0 0 0 0 0 -8.2114 1.0966 7.3476 H 0 0 0 0 0 0 -9.9071 -0.0798 6.7960 C 0 0 0 0 0 0 -10.7408 0.0477 7.8500 C 0 0 0 0 0 0 -10.4053 0.8861 9.0782 C 0 0 0 0 0 0 -11.5124 1.9130 9.3688 C 0 0 0 0 0 0 -12.8888 1.2395 9.4878 C 0 0 0 0 0 0 -13.2106 0.4110 8.2338 C 0 0 0 0 0 0 -12.1080 -0.6198 7.9388 C 0 0 0 0 0 0 -10.2172 -1.0298 5.3306 S 0 0 0 0 0 0 -8.6130 -0.5705 4.6099 C 0 0 0 0 0 0 -8.1153 -0.9149 3.4641 N 0 0 0 0 0 0 -6.8510 -0.4301 3.0911 C 0 0 0 0 0 0 -6.4435 -0.6769 1.9582 O 0 0 0 0 0 0 0.0068 1.6717 -0.3663 H 0 0 0 0 0 0 -0.5287 3.2017 -1.0501 H 0 0 0 0 0 0 -1.3598 1.7195 -1.5063 H 0 0 0 0 0 0 -1.3611 -0.2408 -0.1704 H 0 0 0 0 0 0 -2.4405 -2.0937 1.0294 H 0 0 0 0 0 0 -4.0254 -1.6467 2.8785 H 0 0 0 0 0 0 -2.9747 3.4181 1.8106 H 0 0 0 0 0 0 -4.3068 1.4110 4.5850 H 0 0 0 0 0 0 -5.2560 1.8225 6.0120 H 0 0 0 0 0 0 -10.2963 0.2123 9.9289 H 0 0 0 0 0 0 -9.4501 1.3987 8.9698 H 0 0 0 0 0 0 -11.5378 2.6549 8.5691 H 0 0 0 0 0 0 -11.2840 2.4571 10.2859 H 0 0 0 0 0 0 -13.6608 1.9940 9.6442 H 0 0 0 0 0 0 -12.9062 0.5943 10.3673 H 0 0 0 0 0 0 -13.3231 1.0761 7.3763 H 0 0 0 0 0 0 -14.1688 -0.0950 8.3578 H 0 0 0 0 0 0 -12.3553 -1.1670 7.0303 H 0 0 0 0 0 0 -12.0725 -1.3593 8.7395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 27 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC04460249 > 25.4645 > 8.89071e-05 > 1 > ZINC04460249-940 $$$$ ZINC04461458 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 4.3533 4.8932 -3.1292 C 0 0 0 0 0 0 2.8371 4.8369 -2.9242 C 0 0 0 0 0 0 2.4549 3.4869 -2.7341 O 0 0 0 0 0 0 1.1854 3.1792 -2.4101 C 0 0 0 0 0 0 0.3133 4.0487 -2.3229 O 0 0 0 0 0 0 0.9560 1.7351 -2.2128 C 0 0 0 0 0 0 1.9453 0.7654 -1.7860 C 0 0 0 0 0 0 1.4327 -0.5079 -1.6861 C 0 0 0 0 0 0 -0.2455 -0.5664 -2.1477 S 0 0 0 0 0 0 -0.2805 1.1488 -2.4200 C 0 0 0 0 0 0 -1.4938 1.7041 -2.8153 N 0 0 0 0 0 0 2.1426 -1.7181 -1.3132 C 0 0 0 0 0 0 1.7641 -2.6308 -0.4833 N 0 0 0 0 0 0 0.6278 -2.4656 0.2351 N 0 0 2 0 0 0 -0.0508 -3.7034 0.5871 C 0 0 0 0 0 0 -1.3836 -3.4224 1.2854 C 0 0 0 0 0 0 -2.2044 -2.6736 0.4070 O 0 0 0 0 0 0 3.3308 1.1222 -1.4622 C 0 0 0 0 0 0 3.6415 1.6885 -0.2084 C 0 0 0 0 0 0 4.9704 2.0380 0.1011 C 0 0 0 0 0 0 5.9940 1.8199 -0.8415 C 0 0 0 0 0 0 5.6885 1.2506 -2.0929 C 0 0 0 0 0 0 4.3596 0.9008 -2.4020 C 0 0 0 0 0 0 4.8784 4.4878 -2.2636 H 0 0 0 0 0 0 4.6521 4.3132 -4.0025 H 0 0 0 0 0 0 4.6888 5.9197 -3.2758 H 0 0 0 0 0 0 2.3182 5.2501 -3.7901 H 0 0 0 0 0 0 2.5551 5.4317 -2.0540 H 0 0 0 0 0 0 -2.3510 1.1718 -2.8735 H 0 0 0 0 0 0 -1.6234 2.7076 -2.8739 H 0 0 0 0 0 0 3.1119 -1.8464 -1.7959 H 0 0 0 0 0 0 -0.0135 -1.7498 -0.1017 H 0 0 0 0 0 0 -0.2150 -4.2899 -0.3185 H 0 0 0 0 0 0 0.6002 -4.2892 1.2376 H 0 0 0 0 0 0 -1.8795 -4.3595 1.5423 H 0 0 0 0 0 0 -1.2266 -2.8695 2.2131 H 0 0 0 0 0 0 -3.0471 -2.5417 0.8163 H 0 0 0 0 0 0 2.8590 1.8542 0.5183 H 0 0 0 0 0 0 5.2043 2.4705 1.0631 H 0 0 0 0 0 0 7.0138 2.0862 -0.6032 H 0 0 0 0 0 0 6.4732 1.0816 -2.8160 H 0 0 0 0 0 0 4.1275 0.4685 -3.3646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 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 18 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC04461458 > 47.8642 > 0.000115541 > 1 > 14_S_13_15_32 > 14_S_13_15_32 > ZINC04461458-941 $$$$ ZINC04462052 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.9863 12.3245 1.1883 C 0 0 0 0 0 0 -2.7277 12.3755 -0.0032 C 0 0 0 0 0 0 -3.1189 11.1849 -0.6411 C 0 0 0 0 0 0 -2.7624 9.9222 -0.1050 C 0 0 0 0 0 0 -2.0044 9.8697 1.1040 C 0 0 0 0 0 0 -1.6341 11.0794 1.7394 C 0 0 0 0 0 0 -1.6147 8.5620 1.7477 C 0 0 0 0 0 0 -2.3379 7.5715 1.7106 O 0 0 0 0 0 0 -0.4087 8.5126 2.3001 N 0 0 0 0 0 0 -3.1666 8.7028 -0.7243 N 0 0 0 0 0 0 -3.5571 8.4399 -1.9833 C 0 0 0 0 0 0 -3.6848 9.2818 -2.8702 O 0 0 0 0 0 0 -3.8562 6.9726 -2.2884 C 0 0 0 0 0 0 -2.9327 6.1551 -1.5806 O 0 0 0 0 0 0 -3.0365 4.8225 -1.6486 C 0 0 0 0 0 0 -3.9108 4.2275 -2.2789 O 0 0 0 0 0 0 -2.0016 4.1179 -0.8940 C 0 0 0 0 0 0 -1.8359 2.7655 -0.7374 C 0 0 0 0 0 0 -0.7082 2.4281 0.0703 C 0 0 0 0 0 0 -0.0288 3.5354 0.5115 C 0 0 0 0 0 0 -0.7644 5.0155 -0.0425 S 0 0 0 0 0 0 1.1951 3.5136 1.3658 C 0 0 0 0 0 0 1.4078 2.1347 2.0182 C 0 0 0 0 0 0 1.1408 0.9857 1.0238 C 0 0 0 0 0 0 -0.2877 1.0332 0.4392 C 0 0 0 0 0 0 -1.6987 13.2406 1.6845 H 0 0 0 0 0 0 -3.0090 13.3286 -0.4271 H 0 0 0 0 0 0 -3.7067 11.2684 -1.5427 H 0 0 0 0 0 0 -1.0878 11.0624 2.6710 H 0 0 0 0 0 0 0.1957 9.3157 2.2549 H 0 0 0 0 0 0 -0.1113 7.6406 2.7065 H 0 0 0 0 0 0 -3.0602 7.8780 -0.1411 H 0 0 0 0 0 0 -3.7742 6.7977 -3.3628 H 0 0 0 0 0 0 -4.8824 6.7525 -1.9887 H 0 0 0 0 0 0 -2.4870 2.0198 -1.1706 H 0 0 0 0 0 0 1.1351 4.2865 2.1325 H 0 0 0 0 0 0 2.0580 3.7586 0.7457 H 0 0 0 0 0 0 0.7191 2.0298 2.8577 H 0 0 0 0 0 0 2.4133 2.0648 2.4342 H 0 0 0 0 0 0 1.3222 0.0179 1.4920 H 0 0 0 0 0 0 1.8576 1.0688 0.2057 H 0 0 0 0 0 0 -0.9858 0.6365 1.1772 H 0 0 0 0 0 0 -0.3539 0.3713 -0.4249 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC04462052 > -19.4028 > 9.39966e-05 > 1 > ZINC04462052-942 $$$$ ZINC04464814 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.7732 8.7692 -1.5446 C 0 0 0 0 0 0 0.2915 7.8527 -1.2997 C 0 0 0 0 0 0 -0.2295 6.5891 -1.2054 C 0 0 0 0 0 0 -1.5875 6.7338 -1.3901 N 0 0 0 0 0 0 -2.2397 5.9552 -1.3753 H 0 0 0 0 0 0 -1.9333 8.0513 -1.5972 C 0 0 0 0 0 0 0.4421 5.3367 -0.9662 C 0 0 0 0 0 0 0.1329 4.0094 -0.8485 C 0 0 0 0 0 0 1.2435 3.0862 -0.5859 C 0 0 0 0 0 0 2.5008 3.3723 -0.4504 N 0 0 0 0 0 0 0.8427 1.7661 -0.4793 N 0 0 0 0 0 0 1.7841 0.7811 -0.2364 N 0 0 0 0 0 0 2.7366 1.1053 -0.1156 H 0 0 0 0 0 0 1.3302 -0.5148 -0.1128 C 0 0 0 0 0 0 2.1162 -1.5870 0.1263 C 0 0 0 0 0 0 1.6068 -2.9468 0.2907 C 0 0 0 0 0 0 0.5213 -3.2234 0.8004 O 0 0 0 0 0 0 2.4493 -3.9189 -0.1349 N 0 0 0 0 0 0 3.7506 -3.7514 -0.7924 C 0 0 0 0 0 0 4.3096 -5.1616 -0.9961 C 0 0 0 0 0 0 3.0794 -6.0569 -0.9961 C 0 0 0 0 0 0 2.1014 -5.3388 -0.0662 C 0 0 0 0 0 0 -0.4312 -0.4949 -0.3555 S 0 0 0 0 0 0 -0.4496 1.3070 -0.5902 C 0 0 0 0 0 0 -1.4613 2.0804 -0.8239 N 0 0 0 0 0 0 -1.2566 3.4603 -0.9721 C 0 0 0 0 0 0 -2.2423 4.1550 -1.1997 O 0 0 0 0 0 0 -0.6952 9.8400 -1.6689 H 0 0 0 0 0 0 1.3383 8.1025 -1.2026 H 0 0 0 0 0 0 -2.9596 8.3499 -1.7607 H 0 0 0 0 0 0 1.4868 5.5746 -0.8525 H 0 0 0 0 0 0 2.6522 4.3659 -0.5500 H 0 0 0 0 0 0 3.1728 -1.4121 0.2495 H 0 0 0 0 0 0 3.6049 -3.2544 -1.7531 H 0 0 0 0 0 0 4.4437 -3.1549 -0.1982 H 0 0 0 0 0 0 4.9523 -5.4269 -0.1550 H 0 0 0 0 0 0 4.9012 -5.2555 -1.9076 H 0 0 0 0 0 0 3.2952 -7.0772 -0.6765 H 0 0 0 0 0 0 2.6598 -6.1050 -2.0022 H 0 0 0 0 0 0 2.2203 -5.6791 0.9636 H 0 0 0 0 0 0 1.0665 -5.5251 -0.3605 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC04464814 > 52.5188 > 6.93822e-05 > 1 > ZINC04464814-943 $$$$ ZINC04464867 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.2822 -6.6151 0.7697 C 0 0 0 0 0 0 -2.9453 -5.3324 0.5281 N 0 0 0 0 0 0 -4.2877 -5.4087 0.3790 C 0 0 0 0 0 0 -4.8487 -6.1469 -0.6872 C 0 0 0 0 0 0 -6.2465 -6.2411 -0.8289 C 0 0 0 0 0 0 -7.0938 -5.5995 0.0929 C 0 0 0 0 0 0 -6.5436 -4.8635 1.1603 C 0 0 0 0 0 0 -5.1455 -4.7722 1.3035 C 0 0 0 0 0 0 -8.4446 -5.6971 -0.0568 O 0 0 0 0 0 0 -2.1797 -4.1668 0.3713 C 0 0 0 0 0 0 -2.6600 -3.0080 0.0998 N 0 0 0 0 0 0 -1.6458 -2.0699 0.0030 C 0 0 0 0 0 0 -1.8754 -0.9055 -0.3151 O 0 0 0 0 0 0 -0.3032 -2.6003 0.2908 C 0 0 0 0 0 0 0.8654 -1.9209 0.3120 C 0 0 0 0 0 0 1.1125 -0.4743 0.1942 C 0 0 0 0 0 0 0.4134 0.4637 0.9846 C 0 0 0 0 0 0 0.6862 1.8385 0.8643 C 0 0 0 0 0 0 1.6649 2.2789 -0.0430 C 0 0 0 0 0 0 2.3810 1.3631 -0.8369 C 0 0 0 0 0 0 2.0995 -0.0198 -0.7066 C 0 0 0 0 0 0 3.3220 1.8951 -1.6951 O 0 0 0 0 0 0 4.0338 1.0013 -2.5383 C 0 0 0 0 0 0 1.9422 3.6047 -0.1699 O 0 0 0 0 0 0 -0.4101 -4.3291 0.5645 S 0 0 0 0 0 0 -3.0011 -7.4248 0.9052 H 0 0 0 0 0 0 -1.6394 -6.8834 -0.0695 H 0 0 0 0 0 0 -1.6777 -6.5762 1.6766 H 0 0 0 0 0 0 -4.2091 -6.6385 -1.4051 H 0 0 0 0 0 0 -6.6698 -6.8032 -1.6485 H 0 0 0 0 0 0 -7.1805 -4.3634 1.8745 H 0 0 0 0 0 0 -4.7295 -4.2022 2.1214 H 0 0 0 0 0 0 -8.9354 -5.1959 0.5757 H 0 0 0 0 0 0 1.7523 -2.4990 0.5261 H 0 0 0 0 0 0 -0.3369 0.1335 1.6881 H 0 0 0 0 0 0 0.1464 2.5544 1.4664 H 0 0 0 0 0 0 2.6274 -0.7531 -1.2958 H 0 0 0 0 0 0 4.6266 0.2930 -1.9580 H 0 0 0 0 0 0 3.3599 0.4538 -3.1986 H 0 0 0 0 0 0 4.7209 1.5684 -3.1663 H 0 0 0 0 0 0 2.6143 3.7040 -0.8305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC04464867 > 7.51534 > 5.53588e-05 > 1 > ZINC04464867-944 $$$$ ZINC04465411 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.5780 0.1420 2.5247 C 0 0 0 0 0 0 -1.7609 0.3631 3.7895 C 0 0 0 0 0 0 -2.2111 0.1188 5.0200 C 0 0 0 0 0 0 -1.0446 0.4888 6.2630 S 0 0 0 0 0 0 0.1612 0.9924 4.9762 C 0 0 0 0 0 0 1.3890 1.3783 5.1350 N 0 0 0 0 0 0 1.9455 1.4528 6.4725 C 0 0 0 0 0 0 1.5819 2.8003 7.1349 C 0 0 0 0 0 0 2.2448 2.9429 8.5147 C 0 0 0 0 0 0 3.7703 2.7812 8.4194 C 0 0 0 0 0 0 4.1454 1.4501 7.7489 C 0 0 0 0 0 0 3.4753 1.3124 6.3720 C 0 0 0 0 0 0 -0.4721 0.8821 3.7197 N 0 0 0 0 0 0 0.1139 1.0357 2.5167 N 0 0 0 0 0 0 0.7775 2.1067 2.2322 C 0 0 0 0 0 0 1.4581 2.3160 0.9387 C 0 0 0 0 0 0 2.1307 3.5472 0.7460 C 0 0 0 0 0 0 2.8012 3.8297 -0.4625 C 0 0 0 0 0 0 2.8033 2.8745 -1.4923 C 0 0 0 0 0 0 2.1443 1.6509 -1.3133 C 0 0 0 0 0 0 1.4739 1.3577 -0.1142 C 0 0 0 0 0 0 0.8634 0.1334 -0.0332 O 0 0 0 0 0 0 2.1452 0.7204 -2.3070 O 0 0 0 0 0 0 3.4310 3.0917 -2.6773 O 0 0 0 0 0 0 -2.3981 -0.8592 2.1331 H 0 0 0 0 0 0 -3.6424 0.2365 2.7401 H 0 0 0 0 0 0 -2.3416 0.8670 1.7456 H 0 0 0 0 0 0 -3.1844 -0.2702 5.2779 H 0 0 0 0 0 0 1.5875 0.6329 7.0991 H 0 0 0 0 0 0 1.9001 3.6236 6.4935 H 0 0 0 0 0 0 0.5016 2.8978 7.2434 H 0 0 0 0 0 0 1.8382 2.1925 9.1939 H 0 0 0 0 0 0 2.0001 3.9142 8.9457 H 0 0 0 0 0 0 4.2149 2.8368 9.4138 H 0 0 0 0 0 0 4.1908 3.6095 7.8472 H 0 0 0 0 0 0 3.8423 0.6190 8.3871 H 0 0 0 0 0 0 5.2284 1.3785 7.6431 H 0 0 0 0 0 0 3.7324 0.3470 5.9339 H 0 0 0 0 0 0 3.8743 2.0710 5.6967 H 0 0 0 0 0 0 0.8464 2.9083 2.9698 H 0 0 0 0 0 0 2.1392 4.2910 1.5299 H 0 0 0 0 0 0 3.3115 4.7721 -0.5995 H 0 0 0 0 0 0 0.4773 0.0257 0.8308 H 0 0 0 0 0 0 1.6501 -0.0114 -1.9532 H 0 0 0 0 0 0 3.2922 2.3052 -3.1939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC04465411 > 6.05569 > 4.5047e-05 > 1 > ZINC04465411-945 $$$$ ZINC04465475 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.9291 7.1414 5.4718 C 0 0 0 0 0 0 -2.2382 6.5819 4.2456 C 0 0 0 0 0 0 -1.0864 7.2045 3.7342 C 0 0 0 0 0 0 -0.4548 6.6695 2.5987 C 0 0 0 0 0 0 -0.9468 5.5166 1.9589 C 0 0 0 0 0 0 -2.1084 4.8800 2.4756 C 0 0 0 0 0 0 -2.7451 5.4271 3.6196 C 0 0 0 0 0 0 -2.5879 3.7208 1.8017 C 0 0 0 0 0 0 -1.8842 3.2668 0.6633 C 0 0 0 0 0 0 -0.7470 3.9681 0.2429 C 0 0 0 0 0 0 -0.2953 5.0648 0.8677 N 0 0 0 0 0 0 0.0537 3.5066 -0.9548 C 0 0 0 0 0 0 -3.8002 2.9526 2.2473 C 0 0 0 0 0 0 -3.9658 2.6090 3.4168 O 0 0 0 0 0 0 -4.6612 2.6899 1.2547 N 0 0 0 0 0 0 -5.8452 2.0397 1.3995 N 0 0 0 0 0 0 -6.5645 1.7749 0.3609 C 0 0 0 0 0 0 -6.1621 1.9503 -1.0533 C 0 0 0 0 0 0 -4.9038 1.4821 -1.5014 C 0 0 0 0 0 0 -4.5144 1.6311 -2.8462 C 0 0 0 0 0 0 -5.3892 2.2427 -3.7630 C 0 0 0 0 0 0 -6.6512 2.6954 -3.3344 C 0 0 0 0 0 0 -7.0465 2.5465 -1.9882 C 0 0 0 0 0 0 -8.2833 2.9917 -1.6073 O 0 0 0 0 0 0 -5.0294 2.3950 -5.0693 O 0 0 0 0 0 0 -2.6302 6.5822 6.3587 H 0 0 0 0 0 0 -2.6748 8.1905 5.6253 H 0 0 0 0 0 0 -4.0125 7.0698 5.3704 H 0 0 0 0 0 0 -0.6834 8.0886 4.2070 H 0 0 0 0 0 0 0.4281 7.1427 2.1996 H 0 0 0 0 0 0 -3.6277 4.9688 4.0408 H 0 0 0 0 0 0 -2.1894 2.3699 0.1441 H 0 0 0 0 0 0 0.7848 2.7584 -0.6487 H 0 0 0 0 0 0 0.5888 4.3404 -1.4108 H 0 0 0 0 0 0 -0.5966 3.0686 -1.7115 H 0 0 0 0 0 0 -4.4475 3.0380 0.3331 H 0 0 0 0 0 0 -7.5705 1.3900 0.5325 H 0 0 0 0 0 0 -4.2360 0.9859 -0.8117 H 0 0 0 0 0 0 -3.5490 1.2644 -3.1634 H 0 0 0 0 0 0 -7.3128 3.1551 -4.0538 H 0 0 0 0 0 0 -8.7839 3.3895 -2.3037 H 0 0 0 0 0 0 -4.1798 2.0437 -5.2889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04465475 > -8.43368 > 0.000100192 > 1 > ZINC04465475-946 $$$$ ZINC04465480 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.2416 9.1204 4.5252 C 0 0 0 0 0 0 0.2386 7.6097 4.4441 C 0 0 0 0 0 0 -0.9433 6.8805 4.6266 C 0 0 0 0 0 0 -0.9020 5.4715 4.5267 C 0 0 0 0 0 0 0.3486 4.8501 4.2492 C 0 0 0 0 0 0 0.5072 3.4444 4.1423 C 0 0 0 0 0 0 1.7610 2.8630 3.8776 C 0 0 0 0 0 0 2.8838 3.7056 3.7173 C 0 0 0 0 0 0 2.7358 5.0992 3.8262 C 0 0 0 0 0 0 1.4857 5.6861 4.0909 C 0 0 0 0 0 0 1.4208 7.0286 4.1940 N 0 0 0 0 0 0 1.8036 1.4900 3.7955 O 0 0 0 0 0 0 3.0454 0.8723 3.4914 C 0 0 0 0 0 0 -2.1805 4.7029 4.7075 C 0 0 0 0 0 0 -2.5422 3.8391 3.9105 O 0 0 0 0 0 0 -2.8672 5.0554 5.8029 N 0 0 0 0 0 0 -4.0353 4.4915 6.2066 N 0 0 0 0 0 0 -4.6505 4.9570 7.2416 C 0 0 0 0 0 0 -4.3132 6.1957 7.9794 C 0 0 0 0 0 0 -4.0677 7.4004 7.2783 C 0 0 0 0 0 0 -3.7589 8.5881 7.9684 C 0 0 0 0 0 0 -3.7034 8.5847 9.3744 C 0 0 0 0 0 0 -3.9641 7.3976 10.0845 C 0 0 0 0 0 0 -4.2762 6.2055 9.3973 C 0 0 0 0 0 0 -4.5313 5.0713 10.1193 O 0 0 0 0 0 0 -3.4062 9.7255 10.0596 O 0 0 0 0 0 0 0.3387 9.4398 5.5625 H 0 0 0 0 0 0 1.0744 9.5396 3.9591 H 0 0 0 0 0 0 -0.6819 9.5317 4.1182 H 0 0 0 0 0 0 -1.8764 7.3964 4.8014 H 0 0 0 0 0 0 -0.3311 2.7736 4.2562 H 0 0 0 0 0 0 3.8662 3.3092 3.5133 H 0 0 0 0 0 0 3.5921 5.7433 3.7067 H 0 0 0 0 0 0 2.9071 -0.2078 3.4450 H 0 0 0 0 0 0 3.7909 1.0760 4.2611 H 0 0 0 0 0 0 3.4259 1.1975 2.5222 H 0 0 0 0 0 0 -2.4734 5.7584 6.4085 H 0 0 0 0 0 0 -5.4988 4.3852 7.6200 H 0 0 0 0 0 0 -4.1354 7.4202 6.2000 H 0 0 0 0 0 0 -3.5766 9.4948 7.4101 H 0 0 0 0 0 0 -3.9250 7.4156 11.1638 H 0 0 0 0 0 0 -4.4609 5.1827 11.0555 H 0 0 0 0 0 0 -3.2732 10.4886 9.5179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04465480 > -10.3321 > 0.00011304 > 1 > ZINC04465480-947 $$$$ ZINC04465568 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.2790 -2.1479 -3.3598 C 0 0 0 0 0 0 1.4181 -0.7701 -2.6953 C 0 0 2 0 0 0 1.0179 -0.8480 -1.6830 H 0 0 0 0 0 0 0.5715 0.2983 -3.4257 C 0 0 0 0 0 0 0.6415 1.6684 -2.7283 C 0 0 0 0 0 0 2.0394 2.0073 -2.3357 C 0 0 0 0 0 0 3.0742 1.1125 -2.2492 C 0 0 0 0 0 0 4.2960 1.7307 -1.8446 C 0 0 0 0 0 0 4.1820 3.0819 -1.6409 C 0 0 0 0 0 0 2.5425 3.6264 -1.9351 S 0 0 0 0 0 0 5.2029 4.0638 -1.2145 C 0 0 0 0 0 0 6.3032 3.6771 -0.8232 O 0 0 0 0 0 0 4.8703 5.3601 -1.3091 N 0 0 0 0 0 0 5.6771 6.3943 -0.9558 N 0 0 0 0 0 0 5.2381 7.6030 -1.0410 C 0 0 0 0 0 0 3.8652 7.9971 -1.4140 C 0 0 0 0 0 0 2.7593 7.4757 -0.7007 C 0 0 0 0 0 0 1.4437 7.8541 -1.0361 C 0 0 0 0 0 0 1.2204 8.7671 -2.0838 C 0 0 0 0 0 0 2.3165 9.2949 -2.7876 C 0 0 0 0 0 0 3.6322 8.9201 -2.4644 C 0 0 0 0 0 0 4.6401 9.4678 -3.2162 O 0 0 0 0 0 0 2.1440 10.1778 -3.8059 O 0 0 0 0 0 0 2.9033 -0.3467 -2.5682 C 0 0 0 0 0 0 1.6479 -2.1346 -4.3860 H 0 0 0 0 0 0 1.8418 -2.9060 -2.8140 H 0 0 0 0 0 0 0.2374 -2.4694 -3.3858 H 0 0 0 0 0 0 -0.4685 -0.0186 -3.5123 H 0 0 0 0 0 0 0.9463 0.4028 -4.4450 H 0 0 0 0 0 0 0.2317 2.4417 -3.3789 H 0 0 0 0 0 0 0.0183 1.6534 -1.8335 H 0 0 0 0 0 0 5.2171 1.1798 -1.7185 H 0 0 0 0 0 0 3.9560 5.6049 -1.6579 H 0 0 0 0 0 0 5.9395 8.4106 -0.8285 H 0 0 0 0 0 0 2.9187 6.7883 0.1191 H 0 0 0 0 0 0 0.6055 7.4515 -0.4853 H 0 0 0 0 0 0 0.2155 9.0657 -2.3460 H 0 0 0 0 0 0 5.4865 9.0744 -3.0592 H 0 0 0 0 0 0 3.0159 10.3934 -4.1178 H 0 0 0 0 0 0 3.3966 -0.9604 -1.8134 H 0 0 0 0 0 0 3.4177 -0.5576 -3.5066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC04465568 > 2_R_24_4_1_3 > 16.6891 > 0.000143644 > 1 > 2_R_24_4_1_3 > 2_R_24_4_1_3 > ZINC04465568-948 $$$$ ZINC04465805 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.4315 5.4269 0.8144 C 0 0 0 0 0 0 2.6708 6.8082 0.9542 C 0 0 0 0 0 0 3.7305 7.4159 0.2536 C 0 0 0 0 0 0 4.5541 6.6385 -0.5831 C 0 0 0 0 0 0 4.3150 5.2572 -0.7217 C 0 0 0 0 0 0 3.2447 4.6410 -0.0374 C 0 0 0 0 0 0 3.0071 3.1659 -0.1985 C 0 0 0 0 0 0 3.9376 2.3904 -0.4135 O 0 0 0 0 0 0 1.7187 2.8003 -0.1624 N 0 0 0 0 0 0 1.2611 1.5348 -0.3263 N 0 0 0 0 0 0 -0.0064 1.3010 -0.2927 C 0 0 0 0 0 0 -1.0879 2.2605 -0.1716 C 0 0 0 0 0 0 -2.2487 2.0961 0.5389 C 0 0 0 0 0 0 -3.1278 3.2157 0.4503 C 0 0 0 0 0 0 -2.6517 4.2215 -0.3521 C 0 0 0 0 0 0 -1.0899 3.7943 -1.0158 S 0 0 0 0 0 0 -3.2592 5.4516 -0.6224 N 0 0 0 0 0 0 -4.6746 5.4466 -0.9903 C 0 0 0 0 0 0 -5.2881 6.8572 -0.9029 C 0 0 0 0 0 0 -4.5133 7.7758 -1.6654 O 0 0 0 0 0 0 -3.1879 7.8778 -1.1560 C 0 0 0 0 0 0 -2.4756 6.5152 -1.2533 C 0 0 0 0 0 0 3.9567 8.7288 0.3864 N 0 0 0 0 0 0 1.6252 4.9801 1.3770 H 0 0 0 0 0 0 2.0375 7.3924 1.6058 H 0 0 0 0 0 0 5.3741 7.0886 -1.1234 H 0 0 0 0 0 0 4.9548 4.6650 -1.3614 H 0 0 0 0 0 0 1.0146 3.5096 -0.0343 H 0 0 0 0 0 0 -0.3244 0.2589 -0.3409 H 0 0 0 0 0 0 -2.4920 1.2244 1.1291 H 0 0 0 0 0 0 -4.0691 3.2438 0.9788 H 0 0 0 0 0 0 -4.7690 5.0704 -2.0100 H 0 0 0 0 0 0 -5.2396 4.7685 -0.3505 H 0 0 0 0 0 0 -5.3486 7.1885 0.1351 H 0 0 0 0 0 0 -6.3071 6.8459 -1.2900 H 0 0 0 0 0 0 -3.2094 8.2290 -0.1230 H 0 0 0 0 0 0 -2.6425 8.6260 -1.7315 H 0 0 0 0 0 0 -1.4934 6.5929 -0.7853 H 0 0 0 0 0 0 -2.3135 6.2633 -2.3025 H 0 0 0 0 0 0 4.8049 9.1369 0.0208 H 0 0 0 0 0 0 3.4960 9.2576 1.1123 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 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 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC04465805 > 36.1849 > 0.000112074 > 1 > ZINC04465805-949 $$$$ ZINC04466141 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.0149 2.2958 0.3109 C 0 0 0 0 0 0 -1.2055 1.8530 1.5382 C 0 0 0 0 0 0 -0.0390 0.9920 1.1463 C 0 0 0 0 0 0 1.0968 1.4353 0.7522 N 0 0 0 0 0 0 1.9570 0.4512 0.4565 N 0 0 0 0 0 0 3.2314 0.7589 -0.0160 C 0 0 0 0 0 0 3.5915 1.9919 -0.1726 N 0 0 0 0 0 0 4.0544 -0.4163 -0.3021 C 0 0 0 0 0 0 5.3055 -0.2053 -0.7952 C 0 0 0 0 0 0 6.3077 -1.1764 -1.2639 C 0 0 0 0 0 0 7.5741 -1.3062 -0.7588 C 0 0 0 0 0 0 8.2202 -2.2890 -1.4938 N 0 0 0 0 0 0 9.1662 -2.5856 -1.3138 H 0 0 0 0 0 0 7.4018 -2.7846 -2.4939 C 0 0 0 0 0 0 6.1706 -2.0749 -2.3775 C 0 0 0 0 0 0 5.1546 -2.3790 -3.3141 C 0 0 0 0 0 0 5.3515 -3.3552 -4.3131 C 0 0 0 0 0 0 6.5752 -4.0475 -4.3985 C 0 0 0 0 0 0 7.6075 -3.7606 -3.4856 C 0 0 0 0 0 0 8.2316 -0.5836 0.3698 C 0 0 0 0 0 0 3.5198 -1.7848 -0.0388 C 0 0 0 0 0 0 4.1929 -2.8047 -0.1705 O 0 0 0 0 0 0 2.1954 -1.9145 0.4014 N 0 0 0 0 0 0 1.4943 -0.8499 0.6279 C 0 0 0 0 0 0 -0.2069 -0.7651 1.2087 S 0 0 0 0 0 0 -2.8567 2.9217 0.6080 H 0 0 0 0 0 0 -1.4031 2.8754 -0.3820 H 0 0 0 0 0 0 -2.4170 1.4398 -0.2328 H 0 0 0 0 0 0 -1.8512 1.3108 2.2299 H 0 0 0 0 0 0 -0.8478 2.7302 2.0789 H 0 0 0 0 0 0 2.8204 2.5890 0.0990 H 0 0 0 0 0 0 5.6270 0.8144 -0.9539 H 0 0 0 0 0 0 4.2137 -1.8551 -3.2491 H 0 0 0 0 0 0 4.5584 -3.5751 -5.0140 H 0 0 0 0 0 0 6.7205 -4.7960 -5.1648 H 0 0 0 0 0 0 8.5483 -4.2846 -3.5503 H 0 0 0 0 0 0 7.5370 -0.4538 1.2005 H 0 0 0 0 0 0 9.0987 -1.1281 0.7433 H 0 0 0 0 0 0 8.5610 0.4061 0.0530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 25 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 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 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 M END > ZINC04466141 > 34.072 > 6.35023e-05 > 1 > ZINC04466141-950 $$$$ ZINC04466203 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.7980 -0.3240 0.5234 C 0 0 0 0 0 0 -2.5595 0.5092 0.7816 C 0 0 0 0 0 0 -1.3879 -0.0956 1.2784 C 0 0 0 0 0 0 -0.2402 0.6842 1.5121 C 0 0 0 0 0 0 -0.2622 2.0684 1.2559 C 0 0 0 0 0 0 -1.4338 2.6895 0.7724 C 0 0 0 0 0 0 -2.5812 1.8962 0.5277 C 0 0 0 0 0 0 -1.3728 4.0875 0.5202 N 0 0 0 0 0 0 -2.3741 4.9746 0.3927 C 0 0 0 0 0 0 -3.5686 4.7018 0.5109 O 0 0 0 0 0 0 -1.9403 6.4160 0.1079 C 0 0 0 0 0 0 -3.0924 7.2580 -0.2198 N 0 0 0 0 0 0 -3.5153 7.4838 -1.4727 C 0 0 0 0 0 0 -3.0553 6.9574 -2.4850 O 0 0 0 0 0 0 -4.5822 8.4539 -1.3176 C 0 0 0 0 0 0 -5.3895 9.0016 -2.2527 C 0 0 0 0 0 0 -5.4321 8.9349 -3.6836 C 0 0 0 0 0 0 -6.5646 8.8871 -4.4544 C 0 0 0 0 0 0 -6.2867 8.8346 -5.8519 C 0 0 0 0 0 0 -4.9451 8.8468 -6.1348 C 0 0 0 0 0 0 -3.9939 8.9242 -4.6751 S 0 0 0 0 0 0 -4.2888 8.7995 -7.4729 C 0 0 0 0 0 0 -4.6584 8.7156 0.0302 N 0 0 0 0 0 0 -3.7319 8.0200 0.6799 C 0 0 0 0 0 0 -3.5006 8.0970 1.8829 O 0 0 0 0 0 0 -4.4846 -0.2463 1.3668 H 0 0 0 0 0 0 -4.3150 0.0217 -0.3723 H 0 0 0 0 0 0 -3.5446 -1.3748 0.3812 H 0 0 0 0 0 0 -1.3638 -1.1571 1.4795 H 0 0 0 0 0 0 0.6586 0.2190 1.8896 H 0 0 0 0 0 0 0.6297 2.6480 1.4433 H 0 0 0 0 0 0 -3.4879 2.3335 0.1369 H 0 0 0 0 0 0 -0.4459 4.4757 0.4674 H 0 0 0 0 0 0 -1.4176 6.8061 0.9827 H 0 0 0 0 0 0 -1.2210 6.4226 -0.7126 H 0 0 0 0 0 0 -6.1242 9.6916 -1.8658 H 0 0 0 0 0 0 -7.5745 8.8834 -4.0709 H 0 0 0 0 0 0 -7.0728 8.7885 -6.5915 H 0 0 0 0 0 0 -3.7224 9.7125 -7.6576 H 0 0 0 0 0 0 -3.5993 7.9571 -7.5341 H 0 0 0 0 0 0 -5.0236 8.6908 -8.2708 H 0 0 0 0 0 0 -5.2974 9.3702 0.4491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 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 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 M END > ZINC04466203 > -26.4415 > 0.000127614 > 1 > ZINC04466203-951 $$$$ ZINC04467877 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.4404 10.3838 3.9774 C 0 0 0 0 0 0 -5.6122 9.4647 3.0728 C 0 0 0 0 0 0 -3.9149 9.3008 3.7270 S 0 0 0 0 0 0 -3.9526 8.5985 5.0157 O 0 0 0 0 0 0 -3.2270 10.5889 3.5829 O 0 0 0 0 0 0 -3.1491 8.2504 2.6003 N 0 0 0 0 0 0 -3.3406 6.9414 2.3452 C 0 0 0 0 0 0 -4.2621 6.1521 3.0700 C 0 0 0 0 0 0 -4.4316 4.7896 2.7589 C 0 0 0 0 0 0 -3.6808 4.2029 1.7237 C 0 0 0 0 0 0 -2.7458 4.9740 1.0021 C 0 0 0 0 0 0 -2.5899 6.3417 1.3116 C 0 0 0 0 0 0 -1.9766 4.3731 -0.1024 C 0 0 0 0 0 0 -0.9777 3.4906 0.1652 C 0 0 0 0 0 0 -0.1643 2.7657 -0.9067 C 0 0 0 0 0 0 -0.1993 1.2407 -0.7040 C 0 0 0 0 0 0 0.2423 0.8399 0.7111 C 0 0 0 0 0 0 -0.5920 1.5694 1.7736 C 0 0 0 0 0 0 -0.5349 3.0919 1.5747 C 0 0 0 0 0 0 -2.3479 4.8412 -1.4092 C 0 0 0 0 0 0 -1.5997 5.2466 -2.4952 C 0 0 0 0 0 0 -2.4507 5.6261 -3.5362 N 0 0 0 0 0 0 -3.6715 5.4407 -3.0508 C 0 0 0 0 0 0 -3.6711 4.9821 -1.7974 N 0 0 0 0 0 0 -4.4828 4.7792 -1.2336 H 0 0 0 0 0 0 -7.4574 10.4989 3.6032 H 0 0 0 0 0 0 -6.4961 9.9836 4.9907 H 0 0 0 0 0 0 -5.9894 11.3750 4.0405 H 0 0 0 0 0 0 -5.5373 9.8672 2.0645 H 0 0 0 0 0 0 -6.0504 8.4712 3.0177 H 0 0 0 0 0 0 -2.3495 8.6774 2.1597 H 0 0 0 0 0 0 -4.8409 6.5690 3.8806 H 0 0 0 0 0 0 -5.1338 4.1927 3.3226 H 0 0 0 0 0 0 -3.8100 3.1552 1.4905 H 0 0 0 0 0 0 -1.8824 6.9258 0.7405 H 0 0 0 0 0 0 0.8647 3.1237 -0.8587 H 0 0 0 0 0 0 -0.5197 2.9771 -1.9122 H 0 0 0 0 0 0 0.4378 0.7538 -1.4433 H 0 0 0 0 0 0 -1.2116 0.8765 -0.8851 H 0 0 0 0 0 0 0.1512 -0.2393 0.8397 H 0 0 0 0 0 0 1.2983 1.0784 0.8465 H 0 0 0 0 0 0 -1.6286 1.2334 1.7237 H 0 0 0 0 0 0 -0.2313 1.3112 2.7699 H 0 0 0 0 0 0 0.4916 3.4350 1.7088 H 0 0 0 0 0 0 -1.1077 3.5833 2.3592 H 0 0 0 0 0 0 -0.5260 5.3003 -2.6061 H 0 0 0 0 0 0 -4.5715 5.6448 -3.6134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 M END > ZINC04467877 > -24.2388 > 7.68782e-05 > 1 > ZINC04467877-952 $$$$ ZINC04467883 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.9248 -7.6512 -0.2531 C 0 0 0 0 0 0 5.3051 -7.2350 -0.7931 C 0 0 0 0 0 0 6.4061 -7.8280 0.0427 C 0 0 0 0 0 0 6.6645 -9.1875 0.2977 C 0 0 0 0 0 0 7.7630 -9.5136 1.1221 C 0 0 0 0 0 0 8.5727 -8.4915 1.6715 C 0 0 0 0 0 0 8.2973 -7.1322 1.4014 C 0 0 0 0 0 0 7.1997 -6.8195 0.5733 C 0 0 0 0 0 0 6.7472 -5.6168 0.1740 N 0 0 0 0 0 0 5.5699 -5.7383 -0.5855 C 0 0 0 0 0 0 4.7385 -4.7960 -1.0956 C 0 0 0 0 0 0 4.8141 -3.3353 -0.9317 C 0 0 0 0 0 0 5.0174 -2.7789 0.1478 O 0 0 0 0 0 0 4.5267 -2.5025 -2.1791 C 0 0 0 0 0 0 5.0740 -0.7766 -2.0223 S 0 0 0 0 0 0 4.5776 -0.1522 -3.6440 C 0 0 0 0 0 0 4.8952 1.2012 -3.7631 N 0 0 0 0 0 0 5.3358 1.6726 -2.9907 H 0 0 0 0 0 0 4.6460 1.9389 -4.8634 C 0 0 0 0 0 0 4.9511 3.1279 -4.9066 O 0 0 0 0 0 0 4.0018 1.2071 -5.9548 C 0 0 0 0 0 0 3.7110 -0.1043 -5.7965 C 0 0 0 0 0 0 4.0060 -0.7910 -4.6197 N 0 0 0 0 0 0 3.1080 -0.9061 -6.7404 N 0 0 0 0 0 0 7.4839 -4.3879 0.4555 C 0 0 0 0 0 0 5.4771 -7.6308 -2.2696 C 0 0 0 0 0 0 3.1127 -7.2073 -0.8282 H 0 0 0 0 0 0 3.7950 -8.7328 -0.2889 H 0 0 0 0 0 0 3.8029 -7.3405 0.7855 H 0 0 0 0 0 0 6.0384 -9.9590 -0.1251 H 0 0 0 0 0 0 7.9845 -10.5492 1.3369 H 0 0 0 0 0 0 9.4079 -8.7518 2.3050 H 0 0 0 0 0 0 8.9172 -6.3625 1.8339 H 0 0 0 0 0 0 3.8972 -5.1378 -1.6780 H 0 0 0 0 0 0 3.4554 -2.5183 -2.3783 H 0 0 0 0 0 0 5.0254 -2.9552 -3.0362 H 0 0 0 0 0 0 3.7688 1.7288 -6.8710 H 0 0 0 0 0 0 2.8235 -0.5623 -7.6467 H 0 0 0 0 0 0 2.9138 -1.8792 -6.5545 H 0 0 0 0 0 0 7.0591 -3.8807 1.3225 H 0 0 0 0 0 0 8.5373 -4.5765 0.6569 H 0 0 0 0 0 0 7.4553 -3.7084 -0.3951 H 0 0 0 0 0 0 6.4501 -7.3151 -2.6484 H 0 0 0 0 0 0 5.4092 -8.7110 -2.3998 H 0 0 0 0 0 0 4.7132 -7.1751 -2.8991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04467883 > -5.899 > 0.000140603 > 1 > ZINC04467883-953 $$$$ ZINC04467883 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.7108 -7.6650 0.9969 C 0 0 0 0 0 0 4.8229 -7.1071 -0.4312 C 0 0 0 0 0 0 6.2643 -7.0611 -0.8648 C 0 0 0 0 0 0 7.1319 -8.1371 -1.1276 C 0 0 0 0 0 0 8.4632 -7.8431 -1.4970 C 0 0 0 0 0 0 8.9019 -6.5004 -1.5910 C 0 0 0 0 0 0 8.0159 -5.4339 -1.3185 C 0 0 0 0 0 0 6.6896 -5.7431 -0.9601 C 0 0 0 0 0 0 5.6851 -4.9082 -0.6483 N 0 0 0 0 0 0 4.4841 -5.6115 -0.4622 C 0 0 0 0 0 0 3.2129 -5.1551 -0.3541 C 0 0 0 0 0 0 2.7464 -3.7751 -0.5597 C 0 0 0 0 0 0 1.8968 -3.2679 0.1699 O 0 0 0 0 0 0 3.2552 -2.9995 -1.7771 C 0 0 0 0 0 0 3.6124 -1.2610 -1.3720 S 0 0 0 0 0 0 4.7874 -0.7344 -2.6637 C 0 0 0 0 0 0 5.4935 0.3521 -2.5915 N 0 0 0 0 0 0 4.2305 -2.4057 -3.8042 H 0 0 0 0 0 0 6.3843 0.6780 -3.6218 C 0 0 0 0 0 0 7.0651 1.7010 -3.5887 O 0 0 0 0 0 0 6.4808 -0.2579 -4.7489 C 0 0 0 0 0 0 5.7243 -1.3750 -4.7847 C 0 0 0 0 0 0 4.8529 -1.6198 -3.7368 N 0 0 0 0 0 0 5.8430 -2.2331 -5.8611 N 0 0 0 0 0 0 5.9823 -3.5665 -0.1516 C 0 0 0 0 0 0 3.9707 -7.9192 -1.4240 C 0 0 0 0 0 0 3.6793 -7.6537 1.3490 H 0 0 0 0 0 0 5.0681 -8.6935 1.0504 H 0 0 0 0 0 0 5.3033 -7.0742 1.6968 H 0 0 0 0 0 0 6.7909 -9.1581 -1.0421 H 0 0 0 0 0 0 9.1527 -8.6492 -1.7035 H 0 0 0 0 0 0 9.9234 -6.2883 -1.8707 H 0 0 0 0 0 0 8.3517 -4.4103 -1.3914 H 0 0 0 0 0 0 2.4258 -5.8712 -0.1753 H 0 0 0 0 0 0 2.4982 -3.0359 -2.5595 H 0 0 0 0 0 0 4.1483 -3.4889 -2.1598 H 0 0 0 0 0 0 7.1721 -0.0263 -5.5459 H 0 0 0 0 0 0 6.4972 -2.0419 -6.6089 H 0 0 0 0 0 0 5.3729 -3.1237 -5.9319 H 0 0 0 0 0 0 5.1928 -3.1820 0.4933 H 0 0 0 0 0 0 6.8948 -3.5723 0.4461 H 0 0 0 0 0 0 6.1328 -2.8716 -0.9779 H 0 0 0 0 0 0 4.0313 -7.4991 -2.4285 H 0 0 0 0 0 0 4.3100 -8.9536 -1.4806 H 0 0 0 0 0 0 2.9204 -7.9411 -1.1344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04467883 > 27.5263 > 7.65894e-05 > 1 > ZINC04467883-954 $$$$ ZINC04467883 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.2664 -7.8255 -0.9879 C 0 0 0 0 0 0 5.6338 -7.1225 -1.0690 C 0 0 0 0 0 0 6.5778 -7.6661 -0.0311 C 0 0 0 0 0 0 7.0090 -8.9945 0.1403 C 0 0 0 0 0 0 7.9098 -9.2718 1.1915 C 0 0 0 0 0 0 8.3585 -8.2334 2.0418 C 0 0 0 0 0 0 7.9153 -6.9053 1.8507 C 0 0 0 0 0 0 7.0175 -6.6417 0.7966 C 0 0 0 0 0 0 6.4683 -5.4740 0.4183 N 0 0 0 0 0 0 5.5495 -5.6552 -0.6299 C 0 0 0 0 0 0 4.6968 -4.7853 -1.2264 C 0 0 0 0 0 0 4.4383 -3.3754 -0.8810 C 0 0 0 0 0 0 4.3649 -2.9442 0.2691 O 0 0 0 0 0 0 4.1405 -2.4252 -2.0294 C 0 0 0 0 0 0 5.5827 -2.2531 -3.1182 S 0 0 0 0 0 0 4.9803 -1.0553 -4.2837 C 0 0 0 0 0 0 5.8847 -0.5793 -5.1250 N 0 0 0 0 0 0 5.9934 1.4565 -7.4932 H 0 0 0 0 0 0 5.4582 0.3181 -6.0185 C 0 0 0 0 0 0 6.3635 0.8287 -6.8975 O 0 0 0 0 0 0 4.1196 0.7329 -6.0643 C 0 0 0 0 0 0 3.2673 0.1494 -5.1226 C 0 0 0 0 0 0 3.6875 -0.7465 -4.2306 N 0 0 0 0 0 0 1.9729 0.4628 -5.0693 N 0 0 0 0 0 0 6.9370 -4.1991 0.9524 C 0 0 0 0 0 0 6.2497 -7.2444 -2.4732 C 0 0 0 0 0 0 3.5604 -7.4252 -1.7148 H 0 0 0 0 0 0 4.3589 -8.8945 -1.1795 H 0 0 0 0 0 0 3.8255 -7.7063 0.0028 H 0 0 0 0 0 0 6.6603 -9.7784 -0.5152 H 0 0 0 0 0 0 8.2572 -10.2830 1.3478 H 0 0 0 0 0 0 9.0450 -8.4570 2.8450 H 0 0 0 0 0 0 8.2568 -6.1216 2.5089 H 0 0 0 0 0 0 4.1067 -5.1560 -2.0494 H 0 0 0 0 0 0 3.8706 -1.4466 -1.6321 H 0 0 0 0 0 0 3.2894 -2.7948 -2.6005 H 0 0 0 0 0 0 3.7626 1.4553 -6.7811 H 0 0 0 0 0 0 1.5575 1.1706 -5.6529 H 0 0 0 0 0 0 1.3953 0.0589 -4.3478 H 0 0 0 0 0 0 6.2822 -3.8587 1.7549 H 0 0 0 0 0 0 7.9498 -4.2697 1.3470 H 0 0 0 0 0 0 6.9650 -3.4355 0.1757 H 0 0 0 0 0 0 7.2079 -6.7257 -2.5256 H 0 0 0 0 0 0 6.4246 -8.2865 -2.7406 H 0 0 0 0 0 0 5.6003 -6.8122 -3.2342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04467883 > -127.125 > 0.000115674 > 1 > ZINC04467883-955 $$$$ ZINC04468217 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 5.1528 7.7656 3.2793 C 0 0 0 0 0 0 3.6653 7.6578 3.4293 C 0 0 0 0 0 0 2.8377 6.6859 2.9094 C 0 0 0 0 0 0 1.1680 6.9540 3.3703 S 0 0 0 0 0 0 1.6786 8.3956 4.2248 C 0 0 0 0 0 0 2.9831 8.6329 4.1671 N 0 0 0 0 0 0 0.7893 9.2062 4.8920 N 0 0 0 0 0 0 3.1425 5.4904 2.0949 C 0 0 0 0 0 0 4.2803 5.0236 2.0750 O 0 0 0 0 0 0 2.1363 5.0064 1.3517 N 0 0 0 0 0 0 2.2216 3.9277 0.5325 N 0 0 0 0 0 0 1.2005 3.5850 -0.1786 C 0 0 0 0 0 0 -0.0648 4.3407 -0.3153 C 0 0 0 0 0 0 -0.0427 5.7292 -0.5870 C 0 0 0 0 0 0 -1.2403 6.4536 -0.7221 C 0 0 0 0 0 0 -2.4731 5.7908 -0.5985 C 0 0 0 0 0 0 -2.5076 4.4060 -0.3492 C 0 0 0 0 0 0 -1.3067 3.6633 -0.2108 C 0 0 0 0 0 0 -1.2823 2.3045 0.0346 O 0 0 0 0 0 0 -2.5102 1.5916 0.0857 C 0 0 0 0 0 0 -2.2062 0.1025 0.3182 C 0 0 0 0 0 0 -3.4962 -0.6966 0.5557 C 0 0 0 0 0 0 -1.3982 -0.4974 -0.8438 C 0 0 0 0 0 0 5.4439 7.7552 2.2290 H 0 0 0 0 0 0 5.5388 8.6852 3.7197 H 0 0 0 0 0 0 5.6556 6.9298 3.7661 H 0 0 0 0 0 0 -0.1145 8.8371 5.1422 H 0 0 0 0 0 0 1.1794 9.8882 5.5246 H 0 0 0 0 0 0 1.2313 5.4479 1.4016 H 0 0 0 0 0 0 1.2638 2.6435 -0.7255 H 0 0 0 0 0 0 0.9001 6.2444 -0.7080 H 0 0 0 0 0 0 -1.2126 7.5144 -0.9284 H 0 0 0 0 0 0 -3.3959 6.3434 -0.7039 H 0 0 0 0 0 0 -3.4757 3.9362 -0.2684 H 0 0 0 0 0 0 -3.1215 1.9740 0.9049 H 0 0 0 0 0 0 -3.0683 1.7183 -0.8437 H 0 0 0 0 0 0 -1.5999 0.0254 1.2223 H 0 0 0 0 0 0 -4.1536 -0.6589 -0.3135 H 0 0 0 0 0 0 -3.2773 -1.7449 0.7617 H 0 0 0 0 0 0 -4.0505 -0.3057 1.4096 H 0 0 0 0 0 0 -1.9481 -0.4396 -1.7835 H 0 0 0 0 0 0 -0.4536 0.0303 -0.9806 H 0 0 0 0 0 0 -1.1604 -1.5455 -0.6597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 27 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 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC04468217 > 0.680605 > 7.93064e-05 > 1 > ZINC04468217-956 $$$$ ZINC04468250 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.1219 12.1803 3.0587 C 0 0 0 0 0 0 0.2118 12.4026 1.5797 C 0 0 0 0 0 0 1.1929 11.3869 1.0707 C 0 0 0 0 0 0 0.9286 10.1875 0.4443 C 0 0 0 0 0 0 2.4059 9.3363 0.0406 S 0 0 0 0 0 0 3.3096 10.6341 0.7917 C 0 0 0 0 0 0 2.5588 11.6111 1.2833 N 0 0 0 0 0 0 4.6832 10.6216 0.8683 N 0 0 0 0 0 0 -0.3437 9.5473 0.0532 C 0 0 0 0 0 0 -1.3336 10.2231 -0.2220 O 0 0 0 0 0 0 -0.3474 8.2083 0.0807 N 0 0 0 0 0 0 -1.4396 7.4196 -0.0557 N 0 0 0 0 0 0 -1.2904 6.1383 -0.0199 C 0 0 0 0 0 0 -0.0044 5.3971 0.1004 C 0 0 0 0 0 0 0.3688 4.4525 -0.9030 C 0 0 0 0 0 0 -0.4338 4.1982 -2.0478 C 0 0 0 0 0 0 -0.0357 3.2622 -3.0213 C 0 0 0 0 0 0 1.1733 2.5617 -2.8738 C 0 0 0 0 0 0 1.9853 2.8017 -1.7519 C 0 0 0 0 0 0 1.5907 3.7393 -0.7748 C 0 0 0 0 0 0 2.4276 3.9604 0.3317 C 0 0 0 0 0 0 2.0621 4.8853 1.3208 C 0 0 0 0 0 0 0.8497 5.6090 1.2222 C 0 0 0 0 0 0 0.4568 6.5132 2.1901 O 0 0 0 0 0 0 1.3895 6.9089 3.1868 C 0 0 0 0 0 0 -0.5692 11.1980 3.2136 H 0 0 0 0 0 0 0.7753 12.2428 3.6753 H 0 0 0 0 0 0 -0.8282 12.9296 3.4156 H 0 0 0 0 0 0 0.6193 13.4060 1.4525 H 0 0 0 0 0 0 -0.7060 12.3869 0.9921 H 0 0 0 0 0 0 5.1934 10.0409 0.2215 H 0 0 0 0 0 0 5.1257 11.4942 1.1140 H 0 0 0 0 0 0 0.4938 7.7266 0.3597 H 0 0 0 0 0 0 -2.1898 5.5310 -0.1241 H 0 0 0 0 0 0 -1.3673 4.7156 -2.2125 H 0 0 0 0 0 0 -0.6604 3.0840 -3.8850 H 0 0 0 0 0 0 1.4787 1.8436 -3.6213 H 0 0 0 0 0 0 2.9151 2.2612 -1.6474 H 0 0 0 0 0 0 3.3562 3.4167 0.4309 H 0 0 0 0 0 0 2.7321 5.0112 2.1572 H 0 0 0 0 0 0 1.6262 6.0850 3.8611 H 0 0 0 0 0 0 2.3097 7.2954 2.7460 H 0 0 0 0 0 0 0.9536 7.7085 3.7859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC04468250 > 3.79576 > 8.45369e-05 > 1 > ZINC04468250-957 $$$$ ZINC04468440 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.7211 0.2705 -2.0552 C 0 0 0 0 0 0 -0.3075 0.5174 -1.1098 O 0 0 0 0 0 0 -0.1711 1.5915 -0.2541 C 0 0 0 0 0 0 0.9697 2.4302 -0.2142 C 0 0 0 0 0 0 1.0394 3.5138 0.6849 C 0 0 0 0 0 0 -0.0325 3.7515 1.5719 C 0 0 0 0 0 0 -1.1858 2.9328 1.5431 C 0 0 0 0 0 0 -1.2364 1.8600 0.6325 C 0 0 0 0 0 0 -2.3557 1.0828 0.6331 O 0 0 0 0 0 0 -2.2854 3.1048 2.3600 O 0 0 0 0 0 0 -2.3277 4.2633 3.1808 C 0 0 0 0 0 0 2.2587 4.3420 0.7163 C 0 0 0 0 0 0 2.4051 5.6959 0.6278 C 0 0 0 0 0 0 3.7408 6.2711 0.8195 C 0 0 0 0 0 0 4.7808 5.5665 1.1278 N 0 0 0 0 0 0 3.8162 7.6712 0.6731 N 0 0 0 0 0 0 4.9530 8.4470 0.6738 C 0 0 0 0 0 0 6.3016 8.0367 0.5024 C 0 0 0 0 0 0 7.3451 8.9884 0.5271 C 0 0 0 0 0 0 7.0637 10.3602 0.6994 C 0 0 0 0 0 0 5.7296 10.7900 0.8310 C 0 0 0 0 0 0 4.7133 9.8200 0.8079 C 0 0 0 0 0 0 3.0338 10.1766 0.8435 S 0 0 0 0 0 0 2.6307 8.4309 0.6204 C 0 0 0 0 0 0 1.4373 7.9597 0.4525 N 0 0 0 0 0 0 1.2602 6.5868 0.3019 C 0 0 0 0 0 0 0.1713 6.1697 -0.0877 O 0 0 0 0 0 0 1.6648 0.0315 -1.5636 H 0 0 0 0 0 0 0.4442 -0.5858 -2.6701 H 0 0 0 0 0 0 0.8634 1.1223 -2.7217 H 0 0 0 0 0 0 1.8061 2.2600 -0.8737 H 0 0 0 0 0 0 0.0483 4.5749 2.2644 H 0 0 0 0 0 0 -2.9533 1.4283 1.2803 H 0 0 0 0 0 0 -3.2820 4.2983 3.7061 H 0 0 0 0 0 0 -1.5383 4.2466 3.9333 H 0 0 0 0 0 0 -2.2438 5.1762 2.5889 H 0 0 0 0 0 0 3.1237 3.7340 0.9266 H 0 0 0 0 0 0 4.5450 4.5893 1.2114 H 0 0 0 0 0 0 6.5674 7.0030 0.3477 H 0 0 0 0 0 0 8.3682 8.6610 0.4072 H 0 0 0 0 0 0 7.8688 11.0812 0.7116 H 0 0 0 0 0 0 5.4907 11.8388 0.9312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 38 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 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC04468440 > 59.5303 > 5.53346e-05 > 1 > ZINC04468440-958 $$$$ ZINC04468463 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.0425 -2.2710 -0.9562 C 0 0 0 0 0 0 6.5726 -0.8350 -1.1100 C 0 0 0 0 0 0 5.1972 -0.5411 -0.9507 C 0 0 0 0 0 0 4.7161 0.7845 -1.1062 C 0 0 0 0 0 0 5.6629 1.7815 -1.3596 C 0 0 0 0 0 0 7.0346 1.5293 -1.5183 C 0 0 0 0 0 0 7.4950 0.2015 -1.4033 C 0 0 0 0 0 0 8.9748 -0.0915 -1.5757 C 0 0 0 0 0 0 4.9612 3.3491 -1.3535 S 0 0 0 0 0 0 3.3467 2.6531 -0.9435 C 0 0 0 0 0 0 2.2862 3.3440 -0.6739 N 0 0 0 0 0 0 1.0957 2.6815 -0.3847 C 0 0 0 0 0 0 0.1643 3.3221 0.0988 O 0 0 0 0 0 0 1.0168 1.2272 -0.6836 C 0 0 0 0 0 0 -0.1659 0.5483 -0.6389 C 0 0 0 0 0 0 -1.5423 1.0469 -0.4690 C 0 0 0 0 0 0 -2.0798 2.0418 -1.3188 C 0 0 0 0 0 0 -3.4066 2.4881 -1.1529 C 0 0 0 0 0 0 -4.2086 1.9261 -0.1417 C 0 0 0 0 0 0 -3.6849 0.9246 0.6902 C 0 0 0 0 0 0 -2.3605 0.4796 0.5311 C 0 0 0 0 0 0 -4.5049 0.4093 1.6427 O 0 0 0 0 0 0 -5.5000 2.3257 0.0568 O 0 0 0 0 0 0 2.2419 0.4823 -0.9933 C 0 0 0 0 0 0 2.2523 -0.7773 -1.2879 N 0 0 0 0 0 0 3.4263 1.2468 -0.9794 N 0 0 0 0 0 0 7.7607 -2.3535 -0.1402 H 0 0 0 0 0 0 6.2118 -2.9429 -0.7380 H 0 0 0 0 0 0 7.5175 -2.6183 -1.8739 H 0 0 0 0 0 0 4.5280 -1.3502 -0.7056 H 0 0 0 0 0 0 7.7168 2.3449 -1.7085 H 0 0 0 0 0 0 9.3883 -0.5226 -0.6637 H 0 0 0 0 0 0 9.1328 -0.7940 -2.3944 H 0 0 0 0 0 0 9.5375 0.8148 -1.8014 H 0 0 0 0 0 0 -0.1699 -0.5121 -0.8325 H 0 0 0 0 0 0 -1.4690 2.4741 -2.0983 H 0 0 0 0 0 0 -3.7928 3.2568 -1.8052 H 0 0 0 0 0 0 -1.9769 -0.2908 1.1838 H 0 0 0 0 0 0 -5.3254 0.8795 1.5455 H 0 0 0 0 0 0 -5.7604 3.0281 -0.5195 H 0 0 0 0 0 0 1.3195 -1.1605 -1.2658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC04468463 > 38.3399 > 5.45655e-05 > 1 > ZINC04468463-959 $$$$ ZINC04469593 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.3958 -4.3672 1.4831 C 0 0 0 0 0 0 0.3248 -2.5867 1.1411 S 0 0 0 0 0 0 -1.3493 -2.1500 0.7235 C 0 0 0 0 0 0 -2.3551 -3.1383 0.6553 C 0 0 0 0 0 0 -3.6758 -2.7845 0.3227 C 0 0 0 0 0 0 -3.9965 -1.4416 0.0558 C 0 0 0 0 0 0 -2.9994 -0.4503 0.1212 C 0 0 0 0 0 0 -1.6669 -0.7953 0.4572 C 0 0 0 0 0 0 -0.5979 0.1397 0.5444 N 0 0 0 0 0 0 -0.5815 1.4722 0.3894 C 0 0 0 0 0 0 -1.5679 2.1600 0.1268 O 0 0 0 0 0 0 0.7898 2.1309 0.5681 C 0 0 0 0 0 0 0.7172 3.5709 0.3191 N 0 0 0 0 0 0 0.5712 4.4894 1.2744 C 0 0 0 0 0 0 0.4409 4.2854 2.4814 O 0 0 0 0 0 0 0.6363 5.8766 0.6386 C 0 0 0 0 0 0 1.8028 6.7054 1.2387 C 0 0 0 0 0 0 2.2111 7.9385 0.4062 C 0 0 0 0 0 0 1.4026 9.2210 0.6745 C 0 0 0 0 0 0 -0.1059 9.0526 0.9307 C 0 0 0 0 0 0 -0.8080 7.9745 0.0888 C 0 0 0 0 0 0 -0.7373 6.5779 0.7350 C 0 0 0 0 0 0 0.9158 5.4629 -0.7256 N 0 0 0 0 0 0 0.9705 4.1374 -0.8655 C 0 0 0 0 0 0 1.2356 3.5538 -1.9123 O 0 0 0 0 0 0 1.4115 -4.6531 1.7570 H 0 0 0 0 0 0 -0.2657 -4.6273 2.3098 H 0 0 0 0 0 0 0.1071 -4.9409 0.6022 H 0 0 0 0 0 0 -2.1340 -4.1744 0.8536 H 0 0 0 0 0 0 -4.4431 -3.5435 0.2712 H 0 0 0 0 0 0 -5.0095 -1.1668 -0.2010 H 0 0 0 0 0 0 -3.2882 0.5668 -0.0932 H 0 0 0 0 0 0 0.2868 -0.2922 0.7708 H 0 0 0 0 0 0 1.1495 1.9350 1.5796 H 0 0 0 0 0 0 1.5037 1.6634 -0.1122 H 0 0 0 0 0 0 1.5655 7.0046 2.2611 H 0 0 0 0 0 0 2.6795 6.0610 1.3289 H 0 0 0 0 0 0 2.1825 7.7085 -0.6583 H 0 0 0 0 0 0 3.2589 8.1630 0.6102 H 0 0 0 0 0 0 1.5473 9.8950 -0.1711 H 0 0 0 0 0 0 1.8330 9.7407 1.5319 H 0 0 0 0 0 0 -0.5853 10.0147 0.7444 H 0 0 0 0 0 0 -0.2761 8.8542 1.9899 H 0 0 0 0 0 0 -0.4324 7.9639 -0.9348 H 0 0 0 0 0 0 -1.8620 8.2450 0.0125 H 0 0 0 0 0 0 -1.4934 5.9429 0.2682 H 0 0 0 0 0 0 -1.0395 6.6474 1.7818 H 0 0 0 0 0 0 1.0635 6.1044 -1.4865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 M END > ZINC04469593 > -27.0033 > 9.64027e-05 > 1 > ZINC04469593-960 $$$$ ZINC04469720 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.8697 -0.7926 -1.1452 C 0 0 0 0 0 0 -4.1261 -1.9653 -0.7275 N 0 0 0 0 0 0 -4.6055 -3.2682 -0.6698 C 0 0 0 0 0 0 -3.5667 -4.0474 -0.2222 C 0 0 0 0 0 0 -2.4538 -3.2434 -0.0032 N 0 0 0 0 0 0 -2.8448 -2.0145 -0.3196 C 0 0 0 0 0 0 -1.8304 -0.5761 -0.2334 S 0 0 0 0 0 0 -0.3206 -1.3184 0.4791 C 0 0 0 0 0 0 0.8127 -0.3453 0.7380 C 0 0 0 0 0 0 0.5678 0.9555 0.3554 N 0 0 0 0 0 0 -0.3246 1.1851 -0.0594 H 0 0 0 0 0 0 1.5054 1.9608 0.5338 C 0 0 0 0 0 0 1.2498 3.1805 0.1686 N 0 0 0 0 0 0 0.0075 3.4659 -0.4075 C 0 0 0 0 0 0 -0.1386 3.4632 -1.8095 C 0 0 0 0 0 0 -1.3968 3.7020 -2.3950 C 0 0 0 0 0 0 -2.5295 3.9565 -1.5825 C 0 0 0 0 0 0 -2.3697 3.9787 -0.1831 C 0 0 0 0 0 0 -1.1123 3.7430 0.4040 C 0 0 0 0 0 0 -3.7974 4.1871 -2.0686 O 0 0 0 0 0 0 -3.9763 4.2324 -3.4766 C 0 0 0 0 0 0 2.7272 1.5806 1.1228 N 0 0 0 0 0 0 2.8726 0.3296 1.4506 C 0 0 0 0 0 0 1.9358 -0.7028 1.2821 N 0 0 0 0 0 0 4.0605 -0.0208 2.0194 N 0 0 0 0 0 0 -4.3798 -0.3336 -2.0045 H 0 0 0 0 0 0 -5.8877 -1.0668 -1.4213 H 0 0 0 0 0 0 -4.9054 -0.0704 -0.3289 H 0 0 0 0 0 0 -5.6165 -3.5324 -0.9427 H 0 0 0 0 0 0 -3.5330 -5.1127 -0.0423 H 0 0 0 0 0 0 0.0386 -2.1004 -0.1912 H 0 0 0 0 0 0 -0.5793 -1.8076 1.4192 H 0 0 0 0 0 0 0.7165 3.2694 -2.4419 H 0 0 0 0 0 0 -1.4650 3.6834 -3.4717 H 0 0 0 0 0 0 -3.2235 4.1830 0.4463 H 0 0 0 0 0 0 -1.0126 3.7686 1.4801 H 0 0 0 0 0 0 -5.0209 4.4489 -3.6997 H 0 0 0 0 0 0 -3.3727 5.0198 -3.9303 H 0 0 0 0 0 0 -3.7317 3.2759 -3.9403 H 0 0 0 0 0 0 4.2632 -0.9630 2.3065 H 0 0 0 0 0 0 4.7946 0.6468 2.1835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 24 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 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 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04469720 > -92.7131 > 0.000124488 > 1 > ZINC04469720-961 $$$$ ZINC04469812 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.5447 4.6561 0.1939 C 0 0 0 0 0 0 1.0804 3.3042 0.6681 C 0 0 0 0 0 0 0.2176 2.8165 1.6849 O 0 0 0 0 0 0 0.5331 1.6255 2.3081 C 0 0 0 0 0 0 1.6277 0.8098 1.9224 C 0 0 0 0 0 0 1.8943 -0.3961 2.5967 C 0 0 0 0 0 0 1.0706 -0.8030 3.6586 C 0 0 0 0 0 0 -0.0172 -0.0033 4.0466 C 0 0 0 0 0 0 -0.2926 1.2148 3.3844 C 0 0 0 0 0 0 -1.4272 2.0750 3.7853 C 0 0 0 0 0 0 -1.9006 2.3951 5.0115 C 0 0 0 0 0 0 -1.2867 2.0151 6.2747 C 0 0 0 0 0 0 -0.0915 1.7877 6.4448 O 0 0 0 0 0 0 -2.1998 2.0072 7.2608 N 0 0 0 0 0 0 -2.0291 1.6729 8.6318 C 0 0 0 0 0 0 -2.9777 2.1746 9.5481 C 0 0 0 0 0 0 -2.8833 1.8644 10.9193 C 0 0 0 0 0 0 -1.8378 1.0413 11.3953 C 0 0 0 0 0 0 -0.9083 0.5135 10.4753 C 0 0 0 0 0 0 -0.9980 0.8266 9.1049 C 0 0 0 0 0 0 -1.7303 0.6872 12.8490 C 0 0 0 0 0 0 -1.3104 -0.3987 13.2286 O 0 0 0 0 0 0 -2.0513 1.6462 13.7074 N 0 0 0 0 0 0 1.4425 -2.5412 4.6161 Br 0 0 0 0 0 0 1.1765 5.0737 -0.5900 H 0 0 0 0 0 0 -0.4650 4.5573 -0.2048 H 0 0 0 0 0 0 0.5122 5.3714 1.0159 H 0 0 0 0 0 0 1.1119 2.6080 -0.1713 H 0 0 0 0 0 0 2.0941 3.4264 1.0530 H 0 0 0 0 0 0 2.2817 1.0854 1.1103 H 0 0 0 0 0 0 2.7295 -1.0132 2.3006 H 0 0 0 0 0 0 -0.6388 -0.3377 4.8627 H 0 0 0 0 0 0 -1.9754 2.4801 2.9473 H 0 0 0 0 0 0 -2.7863 3.0120 5.0402 H 0 0 0 0 0 0 -3.1237 2.3035 6.9965 H 0 0 0 0 0 0 -3.7867 2.8046 9.2086 H 0 0 0 0 0 0 -3.6289 2.2495 11.5990 H 0 0 0 0 0 0 -0.1187 -0.1381 10.8236 H 0 0 0 0 0 0 -0.2701 0.3960 8.4326 H 0 0 0 0 0 0 -2.3177 2.5532 13.3657 H 0 0 0 0 0 0 -1.9533 1.4478 14.6893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC04469812 > -15.9559 > 0.000172858 > 1 > ZINC04469812-962 $$$$ ZINC04470083 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 6.3427 -0.1295 -0.9301 C 0 0 0 0 0 0 7.2267 -1.1960 -1.2448 O 0 0 0 0 0 0 6.8069 -2.4822 -0.9749 C 0 0 0 0 0 0 5.4521 -2.8235 -0.7373 C 0 0 0 0 0 0 5.0714 -4.1496 -0.4326 C 0 0 0 0 0 0 6.0665 -5.1459 -0.3848 C 0 0 0 0 0 0 7.4126 -4.8279 -0.6373 C 0 0 0 0 0 0 7.7854 -3.5028 -0.9403 C 0 0 0 0 0 0 9.1079 -3.2182 -1.1675 O 0 0 0 0 0 0 9.4181 -2.9994 -2.5339 C 0 0 0 0 0 0 8.8050 -6.2921 -0.5790 Br 0 0 0 0 0 0 3.6737 -4.5400 -0.1541 C 0 0 0 0 0 0 2.6835 -3.8860 0.4961 C 0 0 0 0 0 0 2.8221 -2.6164 1.1936 C 0 0 0 0 0 0 3.8589 -2.1883 1.6949 O 0 0 0 0 0 0 1.6448 -1.9698 1.2354 N 0 0 0 0 0 0 1.3396 -0.7089 1.8162 C 0 0 0 0 0 0 0.2099 -0.0220 1.3241 C 0 0 0 0 0 0 -0.1618 1.2233 1.8670 C 0 0 0 0 0 0 0.5883 1.8034 2.9112 C 0 0 0 0 0 0 1.7016 1.1020 3.4271 C 0 0 0 0 0 0 2.0755 -0.1431 2.8847 C 0 0 0 0 0 0 0.1682 3.1247 3.4852 C 0 0 0 0 0 0 -1.0013 3.4888 3.4945 O 0 0 0 0 0 0 1.1445 3.9130 3.9154 N 0 0 0 0 0 0 6.8740 0.8173 -1.0251 H 0 0 0 0 0 0 5.4954 -0.1010 -1.6160 H 0 0 0 0 0 0 5.9750 -0.1998 0.0952 H 0 0 0 0 0 0 4.6859 -2.0671 -0.7863 H 0 0 0 0 0 0 5.8062 -6.1671 -0.1496 H 0 0 0 0 0 0 9.1141 -3.8488 -3.1475 H 0 0 0 0 0 0 8.9390 -2.1000 -2.9213 H 0 0 0 0 0 0 10.4951 -2.8760 -2.6455 H 0 0 0 0 0 0 3.4006 -5.4967 -0.5757 H 0 0 0 0 0 0 1.7200 -4.3735 0.5230 H 0 0 0 0 0 0 0.8955 -2.4035 0.7227 H 0 0 0 0 0 0 -0.3823 -0.4381 0.5222 H 0 0 0 0 0 0 -1.0296 1.7406 1.4813 H 0 0 0 0 0 0 2.2697 1.5014 4.2541 H 0 0 0 0 0 0 2.9237 -0.6556 3.3147 H 0 0 0 0 0 0 2.1010 3.6134 3.8343 H 0 0 0 0 0 0 0.8939 4.8181 4.2776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04470083 > -2.03344 > 7.41273e-05 > 1 > ZINC04470083-963 $$$$ ZINC04470216 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -10.3936 2.8190 5.2160 C 0 0 0 0 0 0 -10.0139 2.8360 3.7495 C 0 0 0 0 0 0 -10.6905 3.6890 2.8557 C 0 0 0 0 0 0 -10.3374 3.7063 1.4921 C 0 0 0 0 0 0 -9.3072 2.8669 1.0213 C 0 0 0 0 0 0 -8.6308 1.9950 1.9083 C 0 0 0 0 0 0 -8.9876 1.9947 3.2740 C 0 0 0 0 0 0 -7.5707 1.1327 1.5145 N 0 0 0 0 0 0 -7.2344 0.7003 0.2860 C 0 0 0 0 0 0 -7.8471 0.9675 -0.7447 O 0 0 0 0 0 0 -6.0153 -0.2146 0.2023 C 0 0 0 0 0 0 -5.0025 0.2538 -0.8646 C 0 0 2 0 0 0 -5.4952 0.4340 -1.8213 H 0 0 0 0 0 0 -3.8943 -0.7592 -1.0772 C 0 0 0 0 0 0 -2.6787 -0.4792 -0.8861 N 0 0 0 0 0 0 -2.5890 0.9000 -0.4771 C 0 0 0 0 0 0 -1.4619 1.4595 -0.2095 N 0 0 0 0 0 0 -0.3557 0.6885 -0.3369 N 0 0 0 0 0 0 0.9289 1.1668 -0.0803 C 0 0 0 0 0 0 1.1935 2.4233 0.3169 C 0 0 0 0 0 0 2.0227 0.1408 -0.2885 C 0 0 0 0 0 0 -4.1391 1.7564 -0.3620 S 0 0 0 0 0 0 -4.2763 -2.0076 -1.4873 O 0 0 0 0 0 0 -11.0563 4.6314 0.5318 C 0 0 0 0 0 0 -11.1582 2.0633 5.3974 H 0 0 0 0 0 0 -9.5293 2.5920 5.8406 H 0 0 0 0 0 0 -10.7871 3.7870 5.5279 H 0 0 0 0 0 0 -11.4793 4.3339 3.2163 H 0 0 0 0 0 0 -9.0449 2.9130 -0.0250 H 0 0 0 0 0 0 -8.4782 1.3422 3.9679 H 0 0 0 0 0 0 -7.0120 0.7727 2.2704 H 0 0 0 0 0 0 -6.3891 -1.2078 -0.0492 H 0 0 0 0 0 0 -5.5265 -0.3037 1.1731 H 0 0 0 0 0 0 -0.5507 -0.2639 -0.6422 H 0 0 0 0 0 0 2.2064 2.7467 0.5030 H 0 0 0 0 0 0 0.4067 3.1492 0.4625 H 0 0 0 0 0 0 1.6294 -0.8241 -0.6105 H 0 0 0 0 0 0 2.7234 0.4894 -1.0477 H 0 0 0 0 0 0 2.5742 -0.0125 0.6395 H 0 0 0 0 0 0 -3.4587 -2.4700 -1.5886 H 0 0 0 0 0 0 -11.1246 4.1828 -0.4598 H 0 0 0 0 0 0 -12.0695 4.8421 0.8750 H 0 0 0 0 0 0 -10.5181 5.5754 0.4454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC04470216 > 12_R_22_14_11_13 > -39.0606 > 0.00010149 > 1 > 12_R_22_14_11_13 > 12_R_22_14_11_13 > ZINC04470216-964 $$$$ ZINC04470435 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.6700 0.3790 1.6134 C 0 0 0 0 0 0 0.2505 0.6450 0.4685 C 0 0 0 0 0 0 0.1104 1.4979 -0.5942 C 0 0 0 0 0 0 1.2688 1.3680 -1.4354 C 0 0 0 0 0 0 1.7004 1.9341 -2.6582 C 0 0 0 0 0 0 2.9399 1.5775 -3.2290 C 0 0 0 0 0 0 3.7751 0.6421 -2.5877 C 0 0 0 0 0 0 3.3693 0.0577 -1.3732 C 0 0 0 0 0 0 2.1313 0.4189 -0.8123 C 0 0 0 0 0 0 1.4763 0.0099 0.3362 N 0 0 0 0 0 0 1.8313 -0.6597 1.0009 H 0 0 0 0 0 0 -1.0705 2.3330 -0.8627 C 0 0 0 0 0 0 -1.1663 3.6870 -0.9669 C 0 0 0 0 0 0 -2.4588 4.2519 -1.3527 C 0 0 0 0 0 0 -3.5547 3.6103 -1.6099 N 0 0 0 0 0 0 -2.4363 5.6325 -1.4430 N 0 0 0 0 0 0 -3.5812 6.3162 -1.8062 N 0 0 0 0 0 0 -4.3987 5.7532 -2.0052 H 0 0 0 0 0 0 -3.4923 7.6841 -1.9296 C 0 0 0 0 0 0 -4.4918 8.5169 -2.2885 C 0 0 0 0 0 0 -4.3305 10.0224 -2.4081 C 0 0 0 0 0 0 -5.8927 8.0258 -2.6126 C 0 0 0 0 0 0 -1.8295 8.1582 -1.5334 S 0 0 0 0 0 0 -1.3372 6.4351 -1.2297 C 0 0 0 0 0 0 -0.1777 5.9785 -0.8750 N 0 0 0 0 0 0 -0.0112 4.5968 -0.6844 C 0 0 0 0 0 0 1.0736 4.1902 -0.2739 O 0 0 0 0 0 0 -1.4555 -0.3191 1.3234 H 0 0 0 0 0 0 -0.1363 -0.0447 2.4642 H 0 0 0 0 0 0 -1.1466 1.3009 1.9482 H 0 0 0 0 0 0 1.0706 2.6584 -3.1510 H 0 0 0 0 0 0 3.2532 2.0285 -4.1605 H 0 0 0 0 0 0 4.7255 0.3747 -3.0283 H 0 0 0 0 0 0 4.0050 -0.6613 -0.8801 H 0 0 0 0 0 0 -1.9382 1.7275 -1.0691 H 0 0 0 0 0 0 -3.4113 2.6160 -1.5072 H 0 0 0 0 0 0 -4.5614 10.3435 -3.4239 H 0 0 0 0 0 0 -5.0178 10.5270 -1.7288 H 0 0 0 0 0 0 -3.3242 10.3666 -2.1744 H 0 0 0 0 0 0 -6.6155 8.4875 -1.9395 H 0 0 0 0 0 0 -6.1579 8.3001 -3.6340 H 0 0 0 0 0 0 -5.9983 6.9455 -2.5214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC04470435 > 24.4989 > 6.24788e-05 > 1 > ZINC04470435-965 $$$$ ZINC04485562 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.0637 -8.4177 -8.4063 C 0 0 0 0 0 0 1.5441 -7.2255 -7.6550 C 0 0 0 0 0 0 1.0221 -6.4993 -6.6231 C 0 0 0 0 0 0 2.0083 -5.4978 -6.4028 C 0 0 0 0 0 0 3.0342 -5.6054 -7.2245 N 0 0 0 0 0 0 2.7453 -6.7116 -8.0320 O 0 0 0 0 0 0 1.9682 -4.4724 -5.4373 N 0 0 0 0 0 0 1.0272 -4.1976 -4.5211 C 0 0 0 0 0 0 -0.0108 -4.8404 -4.3749 O 0 0 0 0 0 0 1.2888 -2.9980 -3.6099 C 0 0 0 0 0 0 2.8633 -2.1241 -3.9184 S 0 0 0 0 0 0 2.7156 -0.8775 -2.6912 C 0 0 0 0 0 0 3.6477 0.0620 -2.5223 N 0 0 0 0 0 0 4.4900 0.1405 -3.0715 H 0 0 0 0 0 0 3.2451 0.8925 -1.4885 C 0 0 0 0 0 0 2.0334 0.3865 -1.0696 C 0 0 0 0 0 0 1.7107 -0.7354 -1.8356 N 0 0 0 0 0 0 1.1189 0.8775 0.0174 C 0 0 0 0 0 0 0.7061 2.3279 -0.1753 C 0 0 0 0 0 0 -0.0572 2.6994 -1.3025 C 0 0 0 0 0 0 -0.4395 4.0419 -1.4890 C 0 0 0 0 0 0 -0.0619 5.0190 -0.5479 C 0 0 0 0 0 0 0.6981 4.6529 0.5798 C 0 0 0 0 0 0 1.0811 3.3103 0.7668 C 0 0 0 0 0 0 4.0319 2.0718 -1.0192 C 0 0 0 0 0 0 1.7701 -9.2421 -8.3104 H 0 0 0 0 0 0 0.0970 -8.7526 -8.0308 H 0 0 0 0 0 0 0.9554 -8.1858 -9.4657 H 0 0 0 0 0 0 0.0864 -6.6572 -6.1078 H 0 0 0 0 0 0 2.7646 -3.8529 -5.4334 H 0 0 0 0 0 0 1.2695 -3.3435 -2.5756 H 0 0 0 0 0 0 0.4628 -2.2952 -3.7245 H 0 0 0 0 0 0 1.6012 0.7573 0.9875 H 0 0 0 0 0 0 0.2143 0.2696 0.0567 H 0 0 0 0 0 0 -0.3445 1.9521 -2.0292 H 0 0 0 0 0 0 -1.0222 4.3212 -2.3549 H 0 0 0 0 0 0 -0.3560 6.0487 -0.6909 H 0 0 0 0 0 0 0.9866 5.4026 1.3022 H 0 0 0 0 0 0 1.6650 3.0402 1.6348 H 0 0 0 0 0 0 4.1041 2.0799 0.0687 H 0 0 0 0 0 0 5.0445 2.0662 -1.4228 H 0 0 0 0 0 0 3.5498 3.0008 -1.3264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04485562 > -32.365 > 0.00011694 > 1 > ZINC04485562-966 $$$$ ZINC04502764 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 4.9207 0.1422 0.6554 C 0 0 0 0 0 0 3.8234 0.3386 -0.3575 C 0 0 0 0 0 0 3.9881 0.0049 -1.6793 C 0 0 0 0 0 0 2.5375 0.2789 -2.5934 S 0 0 0 0 0 0 1.6763 0.8700 -1.1884 C 0 0 0 0 0 0 2.5078 0.8654 -0.0826 C 0 0 0 0 0 0 2.0496 1.3471 1.2605 C 0 0 0 0 0 0 0.9417 1.1128 1.7286 O 0 0 0 0 0 0 2.9037 2.1344 1.9028 N 0 0 0 0 0 0 0.3671 1.2427 -1.2206 N 0 0 0 0 0 0 -0.3669 1.6817 -2.2580 C 0 0 0 0 0 0 0.0797 1.8984 -3.3848 O 0 0 0 0 0 0 -1.8444 1.9805 -1.9579 C 0 0 1 0 0 0 -1.9076 3.0645 -1.8584 H 0 0 0 0 0 0 -2.7655 1.4895 -3.0889 C 0 0 0 0 0 0 -2.2003 1.3214 -0.7438 O 0 0 0 0 0 0 -3.0873 1.9175 0.1272 C 0 0 0 0 0 0 -3.9744 2.9617 -0.2331 C 0 0 0 0 0 0 -4.8453 3.5181 0.7219 C 0 0 0 0 0 0 -4.8414 3.0352 2.0423 C 0 0 0 0 0 0 -3.9687 1.9934 2.4071 C 0 0 0 0 0 0 -3.0878 1.4284 1.4523 C 0 0 0 0 0 0 -2.2117 0.4030 1.7349 O 0 0 0 0 0 0 -1.9313 0.1176 3.0958 C 0 0 0 0 0 0 5.2018 -0.5473 -2.3532 C 0 0 0 0 0 0 5.6030 -0.6560 0.3627 H 0 0 0 0 0 0 5.5142 1.0479 0.7774 H 0 0 0 0 0 0 4.5251 -0.1384 1.6319 H 0 0 0 0 0 0 3.7768 2.3724 1.4632 H 0 0 0 0 0 0 2.6205 2.5209 2.7877 H 0 0 0 0 0 0 -0.1426 1.1824 -0.3444 H 0 0 0 0 0 0 -2.5422 1.9991 -4.0267 H 0 0 0 0 0 0 -2.6385 0.4194 -3.2554 H 0 0 0 0 0 0 -3.8151 1.6638 -2.8581 H 0 0 0 0 0 0 -4.0111 3.3473 -1.2398 H 0 0 0 0 0 0 -5.5197 4.3134 0.4388 H 0 0 0 0 0 0 -5.5123 3.4592 2.7754 H 0 0 0 0 0 0 -3.9962 1.6362 3.4247 H 0 0 0 0 0 0 -1.6157 1.0119 3.6349 H 0 0 0 0 0 0 -2.7938 -0.3239 3.5959 H 0 0 0 0 0 0 -1.1145 -0.6022 3.1481 H 0 0 0 0 0 0 5.3885 -1.5729 -2.0348 H 0 0 0 0 0 0 5.0819 -0.5519 -3.4371 H 0 0 0 0 0 0 6.0838 0.0494 -2.1204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC04502764 > 13_R_16_11_15_14 > -2.41233 > 0.000113557 > 1 > 13_R_16_11_15_14 > 13_R_16_11_15_14 > ZINC04502764-967 $$$$ ZINC04502843 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.0564 2.6064 -0.7416 C 0 0 0 0 0 0 -1.2342 2.5297 0.7769 C 0 0 0 0 0 0 -2.5128 1.9917 1.0680 O 0 0 0 0 0 0 -2.8543 1.7462 2.3498 C 0 0 0 0 0 0 -2.1082 1.9997 3.2977 O 0 0 0 0 0 0 -4.2056 1.1182 2.4690 C 0 0 0 0 0 0 -4.9690 1.2306 3.5930 C 0 0 0 0 0 0 -6.2433 0.6502 3.6509 N 0 0 0 0 0 0 -6.7602 0.0342 2.6399 C 0 0 0 0 0 0 -6.1027 -0.1503 1.4246 N 0 0 0 0 0 0 -4.7193 0.3191 1.2565 C 0 0 2 0 0 0 -4.7579 1.0229 0.4243 H 0 0 0 0 0 0 -3.7773 -0.8196 0.8642 C 0 0 0 0 0 0 -3.6094 -1.9296 1.7175 C 0 0 0 0 0 0 -2.7516 -2.9852 1.3528 C 0 0 0 0 0 0 -2.0472 -2.9450 0.1239 C 0 0 0 0 0 0 -2.2210 -1.8322 -0.7223 C 0 0 0 0 0 0 -3.0780 -0.7763 -0.3596 C 0 0 0 0 0 0 -1.1901 -3.9306 -0.3128 O 0 0 0 0 0 0 -0.9694 -5.0490 0.5341 C 0 0 0 0 0 0 -6.8492 -0.7962 0.4460 C 0 0 0 0 0 0 -8.0758 -1.1409 0.8706 C 0 0 0 0 0 0 -8.4109 -0.7031 2.5306 S 0 0 0 0 0 0 -9.0723 -1.8188 0.1104 C 0 0 0 0 0 0 -9.8533 -2.3803 -0.5340 N 0 0 0 0 0 0 -6.3873 -1.0746 -0.8313 N 0 0 0 0 0 0 -4.5765 1.9934 4.8498 C 0 0 0 0 0 0 -1.1188 1.6163 -1.1931 H 0 0 0 0 0 0 -0.0837 3.0277 -0.9955 H 0 0 0 0 0 0 -1.8225 3.2353 -1.1954 H 0 0 0 0 0 0 -0.4568 1.9000 1.2128 H 0 0 0 0 0 0 -1.1417 3.5218 1.2212 H 0 0 0 0 0 0 -4.1404 -1.9720 2.6582 H 0 0 0 0 0 0 -2.6511 -3.8147 2.0357 H 0 0 0 0 0 0 -1.6837 -1.7905 -1.6586 H 0 0 0 0 0 0 -3.1866 0.0718 -1.0205 H 0 0 0 0 0 0 -0.2613 -5.7269 0.0576 H 0 0 0 0 0 0 -0.5425 -4.7464 1.4913 H 0 0 0 0 0 0 -1.8915 -5.6051 0.7083 H 0 0 0 0 0 0 -5.3859 -1.1064 -0.9847 H 0 0 0 0 0 0 -6.9081 -1.6771 -1.4565 H 0 0 0 0 0 0 -4.2885 3.0173 4.6105 H 0 0 0 0 0 0 -5.4026 2.0403 5.5603 H 0 0 0 0 0 0 -3.7390 1.5037 5.3475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 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 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 3 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04502843 > 11_R_10_6_13_12 > 46.08 > 9.48693e-05 > 1 > 11_R_10_6_13_12 > 11_R_10_6_13_12 > ZINC04502843-968 $$$$ ZINC04502865 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.2625 2.8835 1.5637 C 0 0 0 0 0 0 1.8650 2.4028 1.2018 C 0 0 0 0 0 0 1.4863 1.9316 -0.0202 C 0 0 0 0 0 0 0.0370 1.4700 -0.2602 C 0 0 1 0 0 0 0.0972 0.4237 -0.5617 H 0 0 0 0 0 0 -0.7734 1.4677 0.9662 N 0 0 0 0 0 0 -2.0730 0.9842 1.0601 C 0 0 0 0 0 0 -2.5972 1.1392 2.2868 C 0 0 0 0 0 0 -1.5246 1.9085 3.4348 S 0 0 0 0 0 0 -0.2530 1.9930 2.1478 C 0 0 0 0 0 0 0.9520 2.4438 2.2646 N 0 0 0 0 0 0 -3.9054 0.7541 2.7000 C 0 0 0 0 0 0 -4.9789 0.4381 2.9973 N 0 0 0 0 0 0 -2.7709 0.4113 0.0077 N 0 0 0 0 0 0 -0.6424 2.2464 -1.3876 C 0 0 0 0 0 0 -0.9348 3.6168 -1.2326 C 0 0 0 0 0 0 -1.5627 4.3240 -2.2740 C 0 0 0 0 0 0 -1.9004 3.6678 -3.4736 C 0 0 0 0 0 0 -1.6110 2.2910 -3.6420 C 0 0 0 0 0 0 -0.9865 1.5939 -2.5900 C 0 0 0 0 0 0 -1.8985 1.5687 -4.7787 O 0 0 0 0 0 0 -2.4724 2.2571 -5.8803 C 0 0 0 0 0 0 2.4297 1.8420 -1.1763 C 0 0 0 0 0 0 3.4236 2.5547 -1.3298 O 0 0 0 0 0 0 2.0534 0.8991 -2.0730 O 0 0 0 0 0 0 2.7880 0.6941 -3.2730 C 0 0 0 0 0 0 2.6943 -0.7951 -3.6242 C 0 0 0 0 0 0 2.2152 1.5822 -4.3876 C 0 0 0 0 0 0 3.5012 3.8018 1.0264 H 0 0 0 0 0 0 3.3467 3.0924 2.6309 H 0 0 0 0 0 0 4.0105 2.1304 1.3146 H 0 0 0 0 0 0 -2.4665 0.5990 -0.9406 H 0 0 0 0 0 0 -3.7590 0.2032 0.0808 H 0 0 0 0 0 0 -0.6742 4.1266 -0.3151 H 0 0 0 0 0 0 -1.7833 5.3748 -2.1536 H 0 0 0 0 0 0 -2.3785 4.2449 -4.2500 H 0 0 0 0 0 0 -0.7533 0.5470 -2.7224 H 0 0 0 0 0 0 -3.4495 2.6703 -5.6267 H 0 0 0 0 0 0 -1.8210 3.0577 -6.2334 H 0 0 0 0 0 0 -2.6142 1.5598 -6.7059 H 0 0 0 0 0 0 3.8404 0.9401 -3.1210 H 0 0 0 0 0 0 1.6594 -1.1016 -3.7792 H 0 0 0 0 0 0 3.2501 -1.0183 -4.5351 H 0 0 0 0 0 0 3.1091 -1.4102 -2.8253 H 0 0 0 0 0 0 2.2764 2.6372 -4.1184 H 0 0 0 0 0 0 2.7678 1.4484 -5.3175 H 0 0 0 0 0 0 1.1684 1.3505 -4.5850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 3 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04502865 > 4_S_6_3_15_5 > 44.1482 > 7.29569e-05 > 1 > 4_S_6_3_15_5 > 4_S_6_3_15_5 > ZINC04502865-969 $$$$ ZINC04517021 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -5.1852 -2.4482 -0.2434 C 0 0 0 0 0 0 -4.4583 -3.6285 -0.8463 C 0 0 0 0 0 0 -5.0015 -4.3667 -1.9069 C 0 0 0 0 0 0 -4.2062 -5.4059 -2.4093 C 0 0 0 0 0 0 -3.0020 -5.6870 -1.8920 N 0 0 0 0 0 0 -2.5977 -4.9256 -0.8867 C 0 0 0 0 0 0 -3.2578 -3.9217 -0.3208 N 0 0 0 0 0 0 -0.9799 -5.3136 -0.2518 S 0 0 0 0 0 0 -0.8747 -4.3442 1.2903 C 0 0 1 0 0 0 -1.8659 -4.2803 1.7384 H 0 0 0 0 0 0 0.0090 -5.0977 2.3038 C 0 0 0 0 0 0 -0.3748 -2.9063 1.0521 C 0 0 0 0 0 0 0.6563 -2.5174 1.6032 O 0 0 0 0 0 0 -1.1027 -2.1214 0.2395 N 0 0 0 0 0 0 -0.8299 -0.7689 -0.1194 C 0 0 0 0 0 0 -0.4465 0.1559 0.8824 C 0 0 0 0 0 0 -0.1806 1.4995 0.5637 C 0 0 0 0 0 0 -0.3040 1.9431 -0.7634 C 0 0 0 0 0 0 -0.6936 1.0390 -1.7684 C 0 0 0 0 0 0 -0.9605 -0.3168 -1.4650 C 0 0 0 0 0 0 -1.3799 -1.2273 -2.5840 C 0 0 0 0 0 0 -2.3605 -1.9558 -2.5069 O 0 0 0 0 0 0 -0.6105 -1.2055 -3.6649 N 0 0 0 0 0 0 -4.6704 -6.2676 -3.5620 C 0 0 0 0 0 0 -5.0850 -2.4490 0.8421 H 0 0 0 0 0 0 -4.7616 -1.5199 -0.6277 H 0 0 0 0 0 0 -6.2464 -2.4725 -0.4894 H 0 0 0 0 0 0 -5.9660 -4.1308 -2.3319 H 0 0 0 0 0 0 -0.3929 -6.0888 2.5126 H 0 0 0 0 0 0 1.0245 -5.2225 1.9258 H 0 0 0 0 0 0 0.0717 -4.5613 3.2514 H 0 0 0 0 0 0 -1.8922 -2.5791 -0.2174 H 0 0 0 0 0 0 -0.3475 -0.1630 1.9104 H 0 0 0 0 0 0 0.1167 2.1877 1.3415 H 0 0 0 0 0 0 -0.1054 2.9767 -1.0084 H 0 0 0 0 0 0 -0.8024 1.3977 -2.7817 H 0 0 0 0 0 0 0.2220 -0.6399 -3.6675 H 0 0 0 0 0 0 -0.8394 -1.8272 -4.4228 H 0 0 0 0 0 0 -5.3618 -7.0301 -3.2045 H 0 0 0 0 0 0 -5.1767 -5.6619 -4.3130 H 0 0 0 0 0 0 -3.8267 -6.7662 -4.0403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 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 11 1 0 0 0 9 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC04517021 > 9_S_8_12_11_10 > -130.546 > 0.000120144 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC04517021-970 $$$$ ZINC04620257 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.0237 -1.7144 1.7285 C 0 0 0 0 0 0 1.2636 -0.3635 1.0591 C 0 0 0 0 0 0 2.5517 0.1483 0.7054 C 0 0 0 0 0 0 2.6444 1.4525 0.1041 C 0 0 0 0 0 0 1.4654 2.2244 -0.1338 C 0 0 0 0 0 0 1.2290 3.5473 -0.7053 C 0 0 0 0 0 0 -0.1172 3.8447 -0.7414 C 0 0 0 0 0 0 -1.1500 2.6034 -0.0993 S 0 0 0 0 0 0 0.2440 1.6005 0.2510 C 0 0 0 0 0 0 -0.7041 5.1155 -1.2745 C 0 0 0 0 0 0 0.3075 5.9309 -2.1031 C 0 0 2 0 0 0 0.4033 5.4952 -3.0994 H 0 0 0 0 0 0 1.6962 5.9365 -1.4399 C 0 0 0 0 0 0 2.2602 4.5177 -1.2293 C 0 0 0 0 0 0 -0.1328 7.2667 -2.2242 O 0 0 0 0 0 0 3.8267 1.9812 -0.2828 N 0 0 0 0 0 0 3.7533 -0.7139 0.9607 C 0 0 0 0 0 0 3.7787 -1.9221 0.7276 O 0 0 0 0 0 0 4.7770 -0.0395 1.5176 O 0 0 0 0 0 0 5.9052 -0.7548 2.0037 C 0 0 0 0 0 0 5.6179 -1.3693 3.3593 C 0 0 0 0 0 0 5.4401 -0.5503 4.4889 C 0 0 0 0 0 0 5.1434 -1.1606 5.7201 C 0 0 0 0 0 0 5.0006 -2.4910 5.8609 N 0 0 0 0 0 0 5.1788 -3.2743 4.7808 C 0 0 0 0 0 0 5.4807 -2.7606 3.5080 C 0 0 0 0 0 0 1.2083 -2.5299 1.0269 H 0 0 0 0 0 0 1.6834 -1.8512 2.5875 H 0 0 0 0 0 0 0.0006 -1.8197 2.0919 H 0 0 0 0 0 0 -1.0405 5.7146 -0.4266 H 0 0 0 0 0 0 -1.5931 4.9047 -1.8702 H 0 0 0 0 0 0 1.6141 6.4317 -0.4706 H 0 0 0 0 0 0 2.3990 6.5350 -2.0221 H 0 0 0 0 0 0 3.1105 4.5899 -0.5507 H 0 0 0 0 0 0 2.6535 4.1516 -2.1791 H 0 0 0 0 0 0 -0.8268 7.3249 -2.8662 H 0 0 0 0 0 0 3.8706 2.9273 -0.6402 H 0 0 0 0 0 0 4.7089 1.6109 0.0502 H 0 0 0 0 0 0 6.2217 -1.5226 1.2954 H 0 0 0 0 0 0 6.7405 -0.0617 2.1062 H 0 0 0 0 0 0 5.5352 0.5238 4.4258 H 0 0 0 0 0 0 5.0025 -0.5641 6.6094 H 0 0 0 0 0 0 5.0631 -4.3376 4.9315 H 0 0 0 0 0 0 5.5979 -3.4310 2.6681 H 0 0 0 0 0 0 0.1606 0.3740 0.8170 N 0 3 0 0 0 0 -0.7602 0.0037 1.0662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 45 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04620257 > 11_S_15_10_13_12 > 44.2807 > 4.34655e-05 > 1 > 11_S_15_10_13_12 > 11_S_15_10_13_12 > ZINC04620257-971 $$$$ ZINC04623049 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 5.7970 -4.4515 0.4028 C 0 0 0 0 0 0 5.3034 -3.1471 -0.2253 C 0 0 0 0 0 0 4.1806 -2.6917 0.5159 O 0 0 0 0 0 0 3.5680 -1.5231 0.1253 C 0 0 0 0 0 0 3.9824 -0.7309 -0.9780 C 0 0 0 0 0 0 3.2971 0.4573 -1.3120 C 0 0 0 0 0 0 2.1871 0.8784 -0.5540 C 0 0 0 0 0 0 1.7832 0.0740 0.5491 C 0 0 0 0 0 0 2.4587 -1.1103 0.8897 C 0 0 0 0 0 0 0.6924 0.7511 1.0664 N 0 0 0 0 0 0 0.1162 0.5118 1.8556 H 0 0 0 0 0 0 0.5082 1.8420 0.3101 C 0 0 0 0 0 0 1.3730 1.9890 -0.6909 N 0 0 0 0 0 0 -0.8026 2.9491 0.6782 S 0 0 0 0 0 0 -0.5271 4.1690 -0.6541 C 0 0 0 0 0 0 -1.5107 5.3388 -0.6708 C 0 0 0 0 0 0 -1.3916 6.2026 -1.5375 O 0 0 0 0 0 0 -2.4565 5.3435 0.2812 N 0 0 0 0 0 0 -3.4868 6.2751 0.5176 C 0 0 0 0 0 0 -3.7565 7.4553 -0.2296 C 0 0 0 0 0 0 -4.8411 7.9845 0.4094 C 0 0 0 0 0 0 -5.2021 7.1952 1.4562 O 0 0 0 0 0 0 -4.3290 6.1029 1.5176 N 0 0 0 0 0 0 -5.6608 9.2064 0.1821 C 0 0 0 0 0 0 6.6617 -4.8413 -0.1341 H 0 0 0 0 0 0 6.0878 -4.2973 1.4421 H 0 0 0 0 0 0 5.0170 -5.2127 0.3825 H 0 0 0 0 0 0 5.0269 -3.3228 -1.2661 H 0 0 0 0 0 0 6.1018 -2.4038 -0.2024 H 0 0 0 0 0 0 4.8276 -1.0143 -1.5872 H 0 0 0 0 0 0 3.6151 1.0563 -2.1508 H 0 0 0 0 0 0 2.1416 -1.7101 1.7284 H 0 0 0 0 0 0 0.4820 4.5732 -0.5653 H 0 0 0 0 0 0 -0.5826 3.6631 -1.6187 H 0 0 0 0 0 0 -2.4258 4.5654 0.9224 H 0 0 0 0 0 0 -3.2385 7.8476 -1.0921 H 0 0 0 0 0 0 -5.6284 9.8583 1.0550 H 0 0 0 0 0 0 -5.2939 9.7688 -0.6762 H 0 0 0 0 0 0 -6.7014 8.9415 -0.0044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC04623049 > -62.4025 > 9.46094e-05 > 1 > ZINC04623049-972 $$$$ ZINC04628691 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -3.1505 8.5916 2.8772 C 0 0 0 0 0 0 -4.0255 7.5113 2.3168 C 0 0 0 0 0 0 -3.6273 6.3469 1.6962 C 0 0 0 0 0 0 -5.0031 5.3977 1.1720 S 0 0 0 0 0 0 -6.0549 6.6211 1.8558 C 0 0 0 0 0 0 -5.4161 7.6432 2.4113 N 0 0 0 0 0 0 -7.4260 6.5151 1.8161 N 0 0 0 0 0 0 -2.2788 5.8330 1.3798 C 0 0 0 0 0 0 -1.3279 6.6065 1.2754 O 0 0 0 0 0 0 -2.1549 4.5000 1.2787 N 0 0 0 0 0 0 -0.9924 3.8606 1.0051 N 0 0 0 0 0 0 -1.0241 2.5774 0.9422 C 0 0 0 0 0 0 0.1771 1.7784 0.6511 C 0 0 0 0 0 0 1.4301 2.3842 0.4199 C 0 0 0 0 0 0 2.5617 1.5962 0.1436 C 0 0 0 0 0 0 2.4639 0.1837 0.0949 C 0 0 0 0 0 0 1.2110 -0.4308 0.3239 C 0 0 0 0 0 0 0.0763 0.3727 0.6010 C 0 0 0 0 0 0 1.1724 -1.8091 0.2620 O 0 0 0 0 0 0 -0.0638 -2.4684 0.4878 C 0 0 0 0 0 0 3.5255 -0.6590 -0.1730 O 0 0 0 0 0 0 4.8383 -0.1372 -0.3456 C 0 0 0 0 0 0 5.4605 0.1993 1.0195 C 0 0 0 0 0 0 5.6429 -1.2232 -1.0667 C 0 0 0 0 0 0 -2.5910 9.0904 2.0856 H 0 0 0 0 0 0 -3.7307 9.3517 3.4009 H 0 0 0 0 0 0 -2.4264 8.1848 3.5831 H 0 0 0 0 0 0 -7.8518 5.8838 1.1559 H 0 0 0 0 0 0 -7.9571 7.3413 2.0458 H 0 0 0 0 0 0 -2.9694 3.9211 1.4065 H 0 0 0 0 0 0 -1.9615 2.0434 1.1069 H 0 0 0 0 0 0 1.5335 3.4602 0.4527 H 0 0 0 0 0 0 3.4957 2.1076 -0.0242 H 0 0 0 0 0 0 -0.8871 -0.0784 0.7789 H 0 0 0 0 0 0 -0.4463 -2.2670 1.4892 H 0 0 0 0 0 0 -0.8109 -2.1797 -0.2527 H 0 0 0 0 0 0 0.0841 -3.5449 0.4029 H 0 0 0 0 0 0 4.8313 0.7393 -0.9938 H 0 0 0 0 0 0 6.4816 0.5634 0.9056 H 0 0 0 0 0 0 4.8963 0.9673 1.5472 H 0 0 0 0 0 0 5.4900 -0.6815 1.6614 H 0 0 0 0 0 0 5.1932 -1.4612 -2.0309 H 0 0 0 0 0 0 6.6685 -0.9020 -1.2484 H 0 0 0 0 0 0 5.6759 -2.1430 -0.4821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC04628691 > -10.4404 > 0.000102759 > 1 > ZINC04628691-973 $$$$ ZINC04628692 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.1141 9.4666 0.1773 C 0 0 0 0 0 0 2.4582 7.9784 0.1010 C 0 0 0 0 0 0 1.5109 7.2673 0.8836 O 0 0 0 0 0 0 1.3372 5.9419 0.5582 C 0 0 0 0 0 0 2.4580 5.0885 0.4789 C 0 0 0 0 0 0 2.2948 3.7212 0.2105 C 0 0 0 0 0 0 1.0074 3.1874 0.0215 C 0 0 0 0 0 0 0.8743 1.8083 -0.2430 C 0 0 0 0 0 0 -0.3970 1.2434 -0.4443 C 0 0 0 0 0 0 -1.5395 2.0592 -0.3847 C 0 0 0 0 0 0 -1.4121 3.4362 -0.1201 C 0 0 0 0 0 0 -0.1378 4.0271 0.0945 C 0 0 0 0 0 0 0.0281 5.4195 0.3632 C 0 0 0 0 0 0 -1.1414 6.3233 0.4453 C 0 0 0 0 0 0 -1.1572 7.4794 -0.1173 N 0 0 0 0 0 0 -2.2684 8.2362 0.0398 N 0 0 0 0 0 0 -2.4228 9.4666 -0.4741 C 0 0 0 0 0 0 -1.5513 10.0411 -1.1257 O 0 0 0 0 0 0 -3.6921 10.1544 -0.1613 C 0 0 0 0 0 0 -3.9945 11.4968 -0.0846 C 0 0 0 0 0 0 -5.3377 11.7477 0.2202 N 0 0 0 0 0 0 -6.0394 10.6282 0.3468 C 0 0 0 0 0 0 -5.1099 9.1619 0.1090 S 0 0 0 0 0 0 -7.3830 10.6051 0.6422 N 0 0 0 0 0 0 -3.0624 12.6539 -0.2816 C 0 0 0 0 0 0 1.1110 9.6505 -0.2104 H 0 0 0 0 0 0 2.1442 9.8239 1.2064 H 0 0 0 0 0 0 2.8132 10.0623 -0.4091 H 0 0 0 0 0 0 3.4656 7.8068 0.4812 H 0 0 0 0 0 0 2.4309 7.6500 -0.9399 H 0 0 0 0 0 0 3.4517 5.4755 0.6463 H 0 0 0 0 0 0 3.1652 3.0833 0.1587 H 0 0 0 0 0 0 1.7486 1.1756 -0.2955 H 0 0 0 0 0 0 -0.4943 0.1868 -0.6486 H 0 0 0 0 0 0 -2.5173 1.6285 -0.5460 H 0 0 0 0 0 0 -2.3190 4.0202 -0.0958 H 0 0 0 0 0 0 -2.0137 5.9715 0.9972 H 0 0 0 0 0 0 -3.0071 7.8397 0.5978 H 0 0 0 0 0 0 -7.9135 9.7682 0.4582 H 0 0 0 0 0 0 -7.8858 11.4762 0.5666 H 0 0 0 0 0 0 -2.7074 12.6978 -1.3114 H 0 0 0 0 0 0 -3.5449 13.6054 -0.0573 H 0 0 0 0 0 0 -2.1871 12.5678 0.3624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC04628692 > 7.49783 > 6.75801e-05 > 1 > ZINC04628692-974 $$$$