ZINC00592872 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.0480 0.9287 7.3844 C 0 0 0 0 0 0 -4.1977 2.1465 7.0963 C 0 0 0 0 0 0 -4.0045 3.1596 7.9581 C 0 0 0 0 0 0 -3.1598 4.2867 7.5650 C 0 0 0 0 0 0 -2.9786 5.2385 8.3227 O 0 0 0 0 0 0 -2.5622 4.2266 6.2189 C 0 0 0 0 0 0 -2.8188 3.1523 5.4222 C 0 0 0 0 0 0 -3.6243 2.1169 5.8477 O 0 0 0 0 0 0 -2.1967 2.9038 4.1137 C 0 0 0 0 0 0 -0.7913 2.8702 3.9819 C 0 0 0 0 0 0 -0.2093 2.6494 2.7174 C 0 0 0 0 0 0 -1.0367 2.4567 1.5940 C 0 0 0 0 0 0 -2.4392 2.4537 1.7264 C 0 0 0 0 0 0 -3.0206 2.6773 2.9908 C 0 0 0 0 0 0 -0.2962 2.1465 -0.0055 S 0 0 0 0 0 0 1.0286 2.7811 -0.0291 O 0 0 0 0 0 0 -1.2896 2.4617 -1.0411 O 0 0 0 0 0 0 -0.0368 0.3452 -0.0344 C 0 0 0 0 0 0 -1.7741 5.3052 5.8796 O 0 0 0 0 0 0 -1.9160 5.8964 4.6468 C 0 0 0 0 0 0 -3.1784 6.3487 4.2020 C 0 0 0 0 0 0 -3.3079 6.9492 2.9344 C 0 0 0 0 0 0 -2.1760 7.1124 2.1134 C 0 0 0 0 0 0 -0.9124 6.6858 2.5621 C 0 0 0 0 0 0 -0.7807 6.0884 3.8296 C 0 0 0 0 0 0 0.4392 5.6840 4.2576 F 0 0 0 0 0 0 -2.3688 7.9689 0.2960 Br 0 0 0 0 0 0 -5.1169 0.2859 6.5062 H 0 0 0 0 0 0 -4.6155 0.3477 8.1994 H 0 0 0 0 0 0 -6.0576 1.2260 7.6693 H 0 0 0 0 0 0 -4.4569 3.1713 8.9383 H 0 0 0 0 0 0 -0.1574 3.0362 4.8421 H 0 0 0 0 0 0 0.8652 2.6427 2.5997 H 0 0 0 0 0 0 -3.0585 2.2919 0.8554 H 0 0 0 0 0 0 -4.0963 2.6863 3.0954 H 0 0 0 0 0 0 0.6298 0.0710 0.7800 H 0 0 0 0 0 0 -0.9980 -0.1523 0.0713 H 0 0 0 0 0 0 0.4149 0.0845 -0.9891 H 0 0 0 0 0 0 -4.0484 6.2331 4.8313 H 0 0 0 0 0 0 -4.2733 7.2890 2.5886 H 0 0 0 0 0 0 -0.0432 6.8165 1.9352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 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 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC00592872 > -7.31613 > 0.000126965 > 1 $$$$ ZINC00666426 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.6573 -2.1735 -0.3365 C 0 0 0 0 0 0 3.5791 -0.8980 -0.9542 O 0 0 0 0 0 0 2.4415 -0.1433 -0.7594 C 0 0 0 0 0 0 1.3273 -0.5737 0.0030 C 0 0 0 0 0 0 0.1996 0.2570 0.1524 C 0 0 0 0 0 0 0.1580 1.5311 -0.4482 C 0 0 0 0 0 0 1.2656 1.9567 -1.2119 C 0 0 0 0 0 0 2.3947 1.1306 -1.3649 C 0 0 0 0 0 0 3.9515 1.7854 -2.4755 Br 0 0 0 0 0 0 -1.0436 2.3627 -0.2590 C 0 0 0 0 0 0 -1.1431 3.6912 -0.0229 C 0 0 0 0 0 0 -0.0979 4.6665 0.2314 C 0 0 0 0 0 0 1.1175 4.5211 0.3151 O 0 0 0 0 0 0 -0.7221 5.8244 0.4035 N 0 0 0 0 0 0 -2.1043 5.6895 0.3320 N 0 0 0 0 0 0 -2.4044 4.4038 0.0720 C 0 0 0 0 0 0 -3.5345 3.9356 -0.0676 O 0 0 0 0 0 0 -2.9724 6.8085 0.4955 C 0 0 0 0 0 0 -4.2670 6.6633 1.0498 C 0 0 0 0 0 0 -5.1013 7.7853 1.2211 C 0 0 0 0 0 0 -4.6511 9.0634 0.8450 C 0 0 0 0 0 0 -3.3649 9.2205 0.2977 C 0 0 0 0 0 0 -2.5276 8.1005 0.1256 C 0 0 0 0 0 0 -5.8464 10.6707 1.0920 Br 0 0 0 0 0 0 4.6168 -2.6307 -0.5783 H 0 0 0 0 0 0 3.5943 -2.0956 0.7497 H 0 0 0 0 0 0 2.8743 -2.8408 -0.6988 H 0 0 0 0 0 0 1.3121 -1.5387 0.4849 H 0 0 0 0 0 0 -0.6381 -0.0900 0.7406 H 0 0 0 0 0 0 1.2632 2.9206 -1.6971 H 0 0 0 0 0 0 -1.9733 1.8280 -0.3998 H 0 0 0 0 0 0 -0.3640 6.7229 0.6837 H 0 0 0 0 0 0 -4.6354 5.6936 1.3530 H 0 0 0 0 0 0 -6.0891 7.6674 1.6420 H 0 0 0 0 0 0 -3.0257 10.2041 0.0073 H 0 0 0 0 0 0 -1.5509 8.2485 -0.3108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00666426 > 19.877 > 0.000126107 > 1 $$$$ ZINC00822703 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.9857 -7.5386 -0.9620 C 0 0 0 0 0 0 -0.9826 -6.6431 0.1890 N 0 0 0 0 0 0 -1.4833 -7.2465 1.4186 C 0 0 0 0 0 0 -0.4081 -5.4149 0.1498 C 0 0 0 0 0 0 0.8166 -5.2580 -0.5382 C 0 0 0 0 0 0 1.4642 -4.0096 -0.5930 C 0 0 0 0 0 0 0.8978 -2.8820 0.0307 C 0 0 0 0 0 0 -0.3263 -3.0311 0.7154 C 0 0 0 0 0 0 -0.9834 -4.2752 0.7756 C 0 0 0 0 0 0 -2.7695 -4.3384 1.7299 Br 0 0 0 0 0 0 1.6079 -1.5941 -0.0526 C 0 0 0 0 0 0 1.1168 -0.3546 -0.2831 C 0 0 0 0 0 0 1.9235 0.8457 -0.2610 C 0 0 0 0 0 0 3.1209 0.9674 -0.0171 O 0 0 0 0 0 0 1.1013 1.8443 -0.5519 N 0 0 0 0 0 0 -0.1990 1.4003 -0.7663 N 0 0 0 0 0 0 -0.2353 0.0606 -0.6342 C 0 0 0 0 0 0 -1.2274 -0.6440 -0.8127 O 0 0 0 0 0 0 -1.2473 2.3037 -1.1096 C 0 0 0 0 0 0 -2.5867 2.0598 -0.7211 C 0 0 0 0 0 0 -3.6051 2.9750 -1.0519 C 0 0 0 0 0 0 -3.2968 4.1445 -1.7695 C 0 0 0 0 0 0 -1.9687 4.3998 -2.1566 C 0 0 0 0 0 0 -0.9476 3.4867 -1.8269 C 0 0 0 0 0 0 -4.7555 5.4568 -2.2421 Br 0 0 0 0 0 0 -0.1047 -8.1813 -0.9530 H 0 0 0 0 0 0 -1.8717 -8.1751 -0.9573 H 0 0 0 0 0 0 -0.9920 -6.9757 -1.8967 H 0 0 0 0 0 0 -1.1282 -6.7105 2.3000 H 0 0 0 0 0 0 -2.5740 -7.2409 1.4312 H 0 0 0 0 0 0 -1.1500 -8.2811 1.5088 H 0 0 0 0 0 0 1.2825 -6.1049 -1.0185 H 0 0 0 0 0 0 2.4019 -3.9230 -1.1228 H 0 0 0 0 0 0 -0.7859 -2.1860 1.2039 H 0 0 0 0 0 0 2.6637 -1.6595 0.1735 H 0 0 0 0 0 0 1.2578 2.8383 -0.5849 H 0 0 0 0 0 0 -2.8499 1.1715 -0.1645 H 0 0 0 0 0 0 -4.6256 2.7810 -0.7553 H 0 0 0 0 0 0 -1.7386 5.2979 -2.7109 H 0 0 0 0 0 0 0.0602 3.7010 -2.1501 H 0 0 0 0 0 0 1 2 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 11 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00822703 > 27.2991 > 6.17066e-05 > 1 $$$$ ZINC00827229 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.3445 2.0509 -0.4030 C 0 0 0 0 0 0 -1.1066 1.0077 0.5109 C 0 0 0 0 0 0 0.0962 0.9786 1.2406 C 0 0 0 0 0 0 1.0613 1.9871 1.0553 C 0 0 0 0 0 0 0.8359 3.0345 0.1331 C 0 0 0 0 0 0 -0.3819 3.0617 -0.5911 C 0 0 0 0 0 0 1.8572 4.0177 0.0143 N 0 0 0 0 0 0 2.0201 4.9877 -0.8995 C 0 0 0 0 0 0 1.2625 5.1989 -1.8421 O 0 0 0 0 0 0 3.2596 5.8761 -0.7297 C 0 0 1 0 0 0 3.7804 5.6051 0.1896 H 0 0 0 0 0 0 4.2016 5.7343 -1.9330 C 0 0 0 0 0 0 4.0514 7.0498 -2.6745 C 0 0 0 0 0 0 4.6375 7.2469 -3.7373 O 0 0 0 0 0 0 3.2630 7.9158 -2.0071 N 0 0 0 0 0 0 2.8984 7.3738 -0.7006 C 0 0 0 0 0 0 2.8763 9.2362 -2.4159 C 0 0 0 0 0 0 2.8249 9.6135 -3.7805 C 0 0 0 0 0 0 2.4274 10.9102 -4.1540 C 0 0 0 0 0 0 2.0685 11.8500 -3.1711 C 0 0 0 0 0 0 2.0995 11.5002 -1.8029 C 0 0 0 0 0 0 2.5009 10.1928 -1.4405 C 0 0 0 0 0 0 1.7192 12.4830 -0.7673 N 0 3 0 0 0 0 1.7623 12.1323 0.4083 O 0 0 0 0 0 0 1.3778 13.6046 -1.1288 O 0 5 0 0 0 0 2.8767 1.9066 2.1936 I 0 0 0 0 0 0 -2.2686 2.0796 -0.9625 H 0 0 0 0 0 0 -1.8466 0.2331 0.6536 H 0 0 0 0 0 0 0.2808 0.1813 1.9454 H 0 0 0 0 0 0 -0.6084 3.8483 -1.2946 H 0 0 0 0 0 0 2.5927 3.9338 0.6990 H 0 0 0 0 0 0 5.2381 5.6152 -1.6185 H 0 0 0 0 0 0 3.9497 4.9034 -2.5945 H 0 0 0 0 0 0 1.8384 7.5429 -0.4990 H 0 0 0 0 0 0 3.4700 7.8815 0.0773 H 0 0 0 0 0 0 3.0771 8.9145 -4.5652 H 0 0 0 0 0 0 2.3953 11.1816 -5.1996 H 0 0 0 0 0 0 1.7645 12.8429 -3.4708 H 0 0 0 0 0 0 2.5232 9.9401 -0.3915 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 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 23 1 0 0 0 22 39 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 > ZINC00827229 > 10_S_8_16_12_11 > 15.4516 > 8.67644e-05 > 1 > 10_S_8_16_12_11 $$$$ ZINC00939063 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.1713 -5.0539 0.2407 C 0 0 0 0 0 0 0.9771 -6.4362 0.0410 C 0 0 0 0 0 0 2.0206 -7.2204 -0.4877 C 0 0 0 0 0 0 3.2548 -6.6329 -0.8241 C 0 0 0 0 0 0 3.4485 -5.2516 -0.6205 C 0 0 0 0 0 0 2.4069 -4.4504 -0.0992 C 0 0 0 0 0 0 2.6400 -2.9832 0.1246 C 0 0 0 0 0 0 3.7513 -2.5766 0.4562 O 0 0 0 0 0 0 1.5811 -2.2026 -0.1495 N 0 0 0 0 0 0 1.4439 -0.7932 -0.0290 C 0 0 0 0 0 0 0.3656 -0.1872 -0.7101 C 0 0 0 0 0 0 0.1559 1.2028 -0.6235 C 0 0 0 0 0 0 1.0184 1.9992 0.1516 C 0 0 0 0 0 0 2.0892 1.4040 0.8430 C 0 0 0 0 0 0 2.3016 0.0142 0.7582 C 0 0 0 0 0 0 0.6980 4.1101 0.2830 I 0 0 0 0 0 0 1.7733 -8.9795 -0.7330 S 0 0 0 0 0 0 0.3283 -9.2420 -0.8020 O 0 0 0 0 0 0 2.6816 -9.4371 -1.7944 O 0 0 0 0 0 0 2.3397 -9.6619 0.7481 N 0 0 0 0 0 0 3.7725 -9.7374 1.0447 C 0 0 0 0 0 0 3.8841 -9.4170 2.5371 C 0 0 0 0 0 0 2.5368 -9.8590 3.1027 C 0 0 0 0 0 0 1.5526 -9.5391 1.9763 C 0 0 0 0 0 0 0.3696 -4.4694 0.6691 H 0 0 0 0 0 0 0.0367 -6.9049 0.2941 H 0 0 0 0 0 0 4.0441 -7.2459 -1.2349 H 0 0 0 0 0 0 4.4003 -4.8014 -0.8695 H 0 0 0 0 0 0 0.7927 -2.6940 -0.5370 H 0 0 0 0 0 0 -0.3083 -0.7791 -1.3122 H 0 0 0 0 0 0 -0.6670 1.6616 -1.1518 H 0 0 0 0 0 0 2.7488 2.0147 1.4417 H 0 0 0 0 0 0 3.1270 -0.4082 1.3119 H 0 0 0 0 0 0 4.1218 -10.7471 0.8243 H 0 0 0 0 0 0 4.3466 -9.0437 0.4299 H 0 0 0 0 0 0 4.0087 -8.3420 2.6751 H 0 0 0 0 0 0 4.7287 -9.9163 3.0131 H 0 0 0 0 0 0 2.2844 -9.3614 4.0396 H 0 0 0 0 0 0 2.5482 -10.9344 3.2862 H 0 0 0 0 0 0 1.1795 -8.5190 2.0692 H 0 0 0 0 0 0 0.6957 -10.2141 1.9540 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 17 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 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 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 24 41 1 0 0 0 M END > ZINC00939063 > 14.4455 > 0.000143977 > 1 $$$$ ZINC01138496 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.7475 0.5472 0.7598 C 0 0 0 0 0 0 -0.3457 0.4422 -0.2027 N 0 0 0 0 0 0 -1.4765 1.3420 0.0071 C 0 0 0 0 0 0 -0.3163 -0.4700 -1.2499 C 0 0 0 0 0 0 -1.3675 -0.4945 -2.0546 N 0 0 0 0 0 0 -1.3390 -1.3711 -3.0667 C 0 0 0 0 0 0 -0.2590 -2.2397 -3.2882 C 0 0 0 0 0 0 0.7913 -2.1157 -2.3599 C 0 0 0 0 0 0 0.7643 -1.2264 -1.3575 N 0 0 0 0 0 0 -0.2743 -3.1780 -4.4388 C 0 0 0 0 0 0 0.1077 -4.4822 -4.5649 C 0 0 0 0 0 0 0.5422 -5.3411 -3.4483 C 0 0 0 0 0 0 0.5885 -5.0030 -2.2682 O 0 0 0 0 0 0 0.9094 -6.5883 -3.7532 N 0 0 0 0 0 0 0.8963 -7.1642 -4.9585 C 0 0 0 0 0 0 1.2748 -8.3288 -5.0644 O 0 0 0 0 0 0 0.4559 -6.4185 -6.0057 N 0 0 0 0 0 0 0.0477 -5.1208 -5.8987 C 0 0 0 0 0 0 -0.3499 -4.5052 -6.8952 O 0 0 0 0 0 0 0.4163 -7.0391 -7.2907 C 0 0 0 0 0 0 1.4810 -6.8539 -8.2025 C 0 0 0 0 0 0 1.4393 -7.4667 -9.4698 C 0 0 0 0 0 0 0.3380 -8.2652 -9.8319 C 0 0 0 0 0 0 -0.7244 -8.4524 -8.9274 C 0 0 0 0 0 0 -0.6881 -7.8415 -7.6591 C 0 0 0 0 0 0 0.2786 -9.1944 -11.7578 I 0 0 0 0 0 0 0.9150 -0.4175 1.2403 H 0 0 0 0 0 0 1.6683 0.8294 0.2480 H 0 0 0 0 0 0 0.5551 1.2823 1.5406 H 0 0 0 0 0 0 -1.6413 1.9484 -0.8843 H 0 0 0 0 0 0 -2.3829 0.7639 0.1901 H 0 0 0 0 0 0 -1.3294 2.0169 0.8497 H 0 0 0 0 0 0 -2.1995 -1.3778 -3.7196 H 0 0 0 0 0 0 1.6909 -2.7066 -2.4461 H 0 0 0 0 0 0 -0.5924 -2.6803 -5.3454 H 0 0 0 0 0 0 1.2204 -7.1651 -2.9878 H 0 0 0 0 0 0 2.3304 -6.2416 -7.9372 H 0 0 0 0 0 0 2.2518 -7.3247 -10.1671 H 0 0 0 0 0 0 -1.5672 -9.0662 -9.2090 H 0 0 0 0 0 0 -1.5089 -7.9936 -6.9736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 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 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 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01138496 > -94.0726 > 0.000149128 > 1 $$$$ ZINC01182878 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.6128 -1.3005 1.4843 C 0 0 0 0 0 0 0.3348 -0.6482 0.3721 S 0 0 0 0 0 0 1.1916 -0.5765 -1.1880 C 0 0 0 0 0 0 2.4360 -1.0291 -1.2241 N 0 0 0 0 0 0 3.0524 -0.9711 -2.4123 C 0 0 0 0 0 0 2.4335 -0.4592 -3.5644 C 0 0 0 0 0 0 1.1119 -0.0096 -3.3772 C 0 0 0 0 0 0 0.4906 -0.0830 -2.1923 N 0 0 0 0 0 0 3.1610 -0.4380 -4.8585 C 0 0 0 0 0 0 3.2471 0.5005 -5.8457 C 0 0 0 0 0 0 2.6799 1.8584 -5.7628 C 0 0 0 0 0 0 2.0900 2.3223 -4.7900 O 0 0 0 0 0 0 2.8287 2.6416 -6.8341 N 0 0 0 0 0 0 3.4682 2.3469 -7.9694 C 0 0 0 0 0 0 3.5071 3.1882 -8.8647 O 0 0 0 0 0 0 4.0476 1.1213 -8.0636 N 0 0 0 0 0 0 3.9967 0.1768 -7.0800 C 0 0 0 0 0 0 4.5566 -0.9158 -7.2304 O 0 0 0 0 0 0 4.7542 0.8129 -9.2652 C 0 0 0 0 0 0 4.1204 0.0785 -10.2939 C 0 0 0 0 0 0 4.8199 -0.2251 -11.4779 C 0 0 0 0 0 0 6.1514 0.2019 -11.6404 C 0 0 0 0 0 0 6.7866 0.9333 -10.6190 C 0 0 0 0 0 0 6.0920 1.2392 -9.4327 C 0 0 0 0 0 0 7.2104 -0.2612 -13.4405 I 0 0 0 0 0 0 1.9380 -2.2870 1.1537 H 0 0 0 0 0 0 2.4769 -0.6361 1.5012 H 0 0 0 0 0 0 1.2213 -1.3861 2.4971 H 0 0 0 0 0 0 4.0653 -1.3452 -2.4460 H 0 0 0 0 0 0 0.5262 0.3744 -4.1991 H 0 0 0 0 0 0 3.6475 -1.3852 -5.0513 H 0 0 0 0 0 0 2.4240 3.5628 -6.7777 H 0 0 0 0 0 0 3.0999 -0.2565 -10.1802 H 0 0 0 0 0 0 4.3366 -0.7867 -12.2636 H 0 0 0 0 0 0 7.8080 1.2596 -10.7480 H 0 0 0 0 0 0 6.5900 1.8020 -8.6569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC01182878 > -79.2867 > 0.000143626 > 1 $$$$ ZINC02334652 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -8.0903 1.4034 -1.7747 C 0 0 0 0 0 0 -7.6448 2.7362 -1.9752 O 0 0 0 0 0 0 -6.3357 3.0433 -1.6704 C 0 0 0 0 0 0 -5.3949 2.1022 -1.1836 C 0 0 0 0 0 0 -4.0714 2.4919 -0.8984 C 0 0 0 0 0 0 -3.6560 3.8282 -1.1013 C 0 0 0 0 0 0 -4.6012 4.7684 -1.5660 C 0 0 0 0 0 0 -5.9219 4.3798 -1.8545 C 0 0 0 0 0 0 -7.2270 5.7617 -2.5405 Br 0 0 0 0 0 0 -2.2736 4.2919 -0.7957 C 0 0 0 0 0 0 -2.0383 5.4717 -0.5338 O 0 0 0 0 0 0 -1.1202 3.2570 -0.8474 C 0 0 2 0 0 0 -1.4880 2.3019 -1.2198 H 0 0 0 0 0 0 -0.5284 3.0962 0.5692 C 0 0 2 0 0 0 -0.9921 3.7544 1.3068 H 0 0 0 0 0 0 0.9724 3.3821 0.4799 C 0 0 2 0 0 0 1.2410 4.2733 1.0483 H 0 0 0 0 0 0 1.2751 3.5218 -1.0218 C 0 0 1 0 0 0 1.7469 2.6081 -1.3913 H 0 0 0 0 0 0 -0.0042 3.6403 -1.7251 N 0 0 0 0 0 0 -0.0932 4.2160 -2.9537 C 0 0 0 0 0 0 -1.1704 3.9399 -3.8257 C 0 0 0 0 0 0 -1.2524 4.5760 -5.0792 C 0 0 0 0 0 0 -0.2568 5.4897 -5.4734 C 0 0 0 0 0 0 0.8256 5.7645 -4.6157 C 0 0 0 0 0 0 0.9126 5.1338 -3.3579 C 0 0 0 0 0 0 2.0557 5.3949 -2.4684 C 0 0 0 0 0 0 2.2337 4.6488 -1.3661 C 0 0 0 0 0 0 1.5787 2.1220 1.1008 C 0 0 0 0 0 0 2.7818 1.9541 1.2731 O 0 0 0 0 0 0 0.6324 1.2447 1.4114 N 0 0 0 0 0 0 -0.5839 1.6737 1.1046 C 0 0 0 0 0 0 -1.6212 1.0300 1.2279 O 0 0 0 0 0 0 -9.1413 1.3307 -2.0545 H 0 0 0 0 0 0 -7.5351 0.6992 -2.3958 H 0 0 0 0 0 0 -8.0073 1.1080 -0.7279 H 0 0 0 0 0 0 -5.6652 1.0715 -1.0129 H 0 0 0 0 0 0 -3.3958 1.7461 -0.5063 H 0 0 0 0 0 0 -4.3159 5.8008 -1.7132 H 0 0 0 0 0 0 -1.9399 3.2369 -3.5451 H 0 0 0 0 0 0 -2.0810 4.3622 -5.7387 H 0 0 0 0 0 0 -0.3208 5.9774 -6.4356 H 0 0 0 0 0 0 1.5901 6.4607 -4.9275 H 0 0 0 0 0 0 2.7380 6.1926 -2.7203 H 0 0 0 0 0 0 3.0779 4.8157 -0.7120 H 0 0 0 0 0 0 0.8236 0.3384 1.8025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 39 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 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 46 1 0 0 0 32 33 2 0 0 0 M END > ZINC02334652 > 12_S_20_10_14_13 > 14_S_32_12_16_15 > 16_R_29_18_14_17 > 18_S_20_16_28_19 > 24.7863 > 0.000130218 > 1 > 12_S_20_10_14_13 > 14_S_32_12_16_15 > 16_R_29_18_14_17 > 18_S_20_16_28_19 $$$$ ZINC02355687 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.1930 -0.3534 1.2879 C 0 0 0 0 0 0 -4.8158 -0.2875 0.0255 C 0 0 0 0 0 0 -4.2557 0.5042 -0.9968 C 0 0 0 0 0 0 -3.0738 1.2304 -0.7589 C 0 0 0 0 0 0 -2.4486 1.1662 0.5047 C 0 0 0 0 0 0 -3.0098 0.3720 1.5304 C 0 0 0 0 0 0 -1.2544 1.9092 0.7264 N 0 0 0 0 0 0 -0.0651 1.3218 0.4173 C 0 0 0 0 0 0 -0.0197 0.1344 0.0733 O 0 0 0 0 0 0 1.1508 2.1494 0.5151 C 0 0 0 0 0 0 2.3462 1.6268 0.1402 C 0 0 0 0 0 0 3.6513 2.1972 0.0053 C 0 0 0 0 0 0 4.8999 1.6984 0.2800 C 0 0 0 0 0 0 5.8054 2.7362 -0.0614 C 0 0 0 0 0 0 5.0587 3.7869 -0.5058 C 0 0 0 0 0 0 3.7381 3.4680 -0.5025 O 0 0 0 0 0 0 5.5012 5.0190 -0.9872 N 0 0 0 0 0 0 6.2755 5.8530 -0.0703 C 0 0 0 0 0 0 6.9067 7.0516 -0.8033 C 0 0 0 0 0 0 5.9000 7.7847 -1.4946 O 0 0 0 0 0 0 5.2584 6.9818 -2.4803 C 0 0 0 0 0 0 4.5657 5.7798 -1.8110 C 0 0 0 0 0 0 7.8201 2.6297 0.0697 Br 0 0 0 0 0 0 0.9861 3.5110 1.0502 C 0 0 0 0 0 0 1.8977 4.2896 1.3194 O 0 0 0 0 0 0 -0.2668 3.9114 1.2871 N 0 0 0 0 0 0 -1.3859 3.1943 1.1429 C 0 0 0 0 0 0 -2.4670 3.7112 1.4178 O 0 0 0 0 0 0 -2.5350 1.9905 -1.7430 F 0 0 0 0 0 0 -4.6233 -0.9610 2.0714 H 0 0 0 0 0 0 -5.7234 -0.8440 -0.1596 H 0 0 0 0 0 0 -4.7292 0.5577 -1.9657 H 0 0 0 0 0 0 -2.5379 0.3165 2.5003 H 0 0 0 0 0 0 2.3314 0.6067 -0.2177 H 0 0 0 0 0 0 5.1327 0.7195 0.6708 H 0 0 0 0 0 0 5.6145 6.2140 0.7193 H 0 0 0 0 0 0 7.0585 5.2743 0.4182 H 0 0 0 0 0 0 7.6743 6.7158 -1.5026 H 0 0 0 0 0 0 7.3979 7.7112 -0.0878 H 0 0 0 0 0 0 5.9858 6.6455 -3.2211 H 0 0 0 0 0 0 4.5247 7.5891 -3.0106 H 0 0 0 0 0 0 4.1305 5.1333 -2.5744 H 0 0 0 0 0 0 3.7436 6.1298 -1.1843 H 0 0 0 0 0 0 -0.3804 4.8523 1.6291 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 24 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 35 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 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 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 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 M END > ZINC02355687 > -2.87079 > 9.9997e-05 > 1 $$$$ ZINC02620250 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.7295 -3.7489 -0.3294 C 0 0 0 0 0 0 -1.8250 -2.8622 -0.3083 C 0 0 0 0 0 0 -2.0368 -1.9884 -1.3908 C 0 0 0 0 0 0 -1.1842 -2.0235 -2.5110 C 0 0 0 0 0 0 -0.0897 -2.9121 -2.5322 C 0 0 0 0 0 0 0.1563 -3.7695 -1.4313 C 0 0 0 0 0 0 1.3108 -4.7325 -1.4377 C 0 0 0 0 0 0 1.2285 -5.8050 -0.8444 O 0 0 0 0 0 0 2.4138 -4.2789 -2.0521 N 0 0 0 0 0 0 3.6698 -4.9066 -2.2606 C 0 0 0 0 0 0 3.9609 -6.2584 -1.9512 C 0 0 0 0 0 0 5.2452 -6.7788 -2.2066 C 0 0 0 0 0 0 6.2411 -5.9612 -2.7724 C 0 0 0 0 0 0 5.9546 -4.6205 -3.0874 C 0 0 0 0 0 0 4.6730 -4.0988 -2.8332 C 0 0 0 0 0 0 4.3936 -2.8086 -3.1411 F 0 0 0 0 0 0 8.0788 -6.7134 -3.1359 Br 0 0 0 0 0 0 -3.4260 -0.8554 -1.3576 S 0 0 0 0 0 0 -4.4987 -1.4700 -0.5617 O 0 0 0 0 0 0 -3.6793 -0.3950 -2.7311 O 0 0 0 0 0 0 -2.8372 0.5093 -0.4596 N 0 0 0 0 0 0 -2.1566 1.6290 -1.1281 C 0 0 0 0 0 0 -0.6786 1.3463 -1.4509 C 0 0 0 0 0 0 0.1704 0.7227 -0.3252 C 0 0 0 0 0 0 -0.2705 1.0616 1.1090 C 0 0 0 0 0 0 -1.4291 0.1738 1.5986 C 0 0 0 0 0 0 -2.8122 0.5122 1.0136 C 0 0 0 0 0 0 -0.5695 -4.4204 0.5035 H 0 0 0 0 0 0 -2.5062 -2.8441 0.5303 H 0 0 0 0 0 0 -1.3808 -1.3700 -3.3488 H 0 0 0 0 0 0 0.5435 -2.9361 -3.4076 H 0 0 0 0 0 0 2.3540 -3.3353 -2.4036 H 0 0 0 0 0 0 3.2221 -6.9184 -1.5224 H 0 0 0 0 0 0 5.4682 -7.8091 -1.9692 H 0 0 0 0 0 0 6.7168 -3.9934 -3.5244 H 0 0 0 0 0 0 -2.2347 2.5211 -0.5060 H 0 0 0 0 0 0 -2.6923 1.8732 -2.0468 H 0 0 0 0 0 0 -0.2247 2.2946 -1.7416 H 0 0 0 0 0 0 -0.6098 0.7202 -2.3397 H 0 0 0 0 0 0 0.1911 -0.3608 -0.4427 H 0 0 0 0 0 0 1.2040 1.0413 -0.4656 H 0 0 0 0 0 0 0.5796 0.8887 1.7702 H 0 0 0 0 0 0 -0.5131 2.1200 1.2099 H 0 0 0 0 0 0 -1.4987 0.2695 2.6829 H 0 0 0 0 0 0 -1.1896 -0.8735 1.4231 H 0 0 0 0 0 0 -3.1382 1.4895 1.3713 H 0 0 0 0 0 0 -3.5519 -0.1953 1.3904 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 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 17 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 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 > ZINC02620250 > 0.0550703 > 9.31955e-05 > 1 $$$$ ZINC02909628 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.9889 -2.1066 1.4084 C 0 0 0 0 0 0 -1.2489 -0.7634 0.7104 C 0 0 0 0 0 0 -2.2247 0.1133 1.5092 C 0 0 0 0 0 0 0.0510 -0.0265 0.4180 C 0 0 0 0 0 0 0.4261 0.2429 -0.9154 C 0 0 0 0 0 0 1.6264 0.9238 -1.1942 C 0 0 0 0 0 0 2.4668 1.3426 -0.1384 C 0 0 0 0 0 0 2.0930 1.0740 1.1973 C 0 0 0 0 0 0 0.8916 0.3935 1.4716 C 0 0 0 0 0 0 3.6848 2.0324 -0.4190 N 0 0 0 0 0 0 3.6951 3.3942 -0.3295 C 0 0 0 0 0 0 2.6706 4.0157 -0.0225 O 0 0 0 0 0 0 4.9685 4.0885 -0.5939 C 0 0 0 0 0 0 5.0428 5.4334 -0.4268 C 0 0 0 0 0 0 6.1330 6.3571 -0.4808 C 0 0 0 0 0 0 6.2253 7.6387 -0.9581 C 0 0 0 0 0 0 7.5679 8.0616 -0.7445 C 0 0 0 0 0 0 8.1780 6.9999 -0.1469 C 0 0 0 0 0 0 7.3311 5.9567 0.0344 O 0 0 0 0 0 0 10.2249 6.9295 0.4693 I 0 0 0 0 0 0 6.0921 3.2605 -1.0598 C 0 0 0 0 0 0 7.1766 3.6794 -1.4572 O 0 0 0 0 0 0 5.8941 1.9395 -1.0700 N 0 0 0 0 0 0 4.7682 1.2869 -0.7650 C 0 0 0 0 0 0 4.7616 0.0589 -0.8214 O 0 0 0 0 0 0 -0.5198 -1.9718 2.3830 H 0 0 0 0 0 0 -1.9178 -2.6563 1.5620 H 0 0 0 0 0 0 -0.3302 -2.7353 0.8082 H 0 0 0 0 0 0 -1.7266 -0.9860 -0.2450 H 0 0 0 0 0 0 -2.4339 1.0436 0.9800 H 0 0 0 0 0 0 -3.1753 -0.3974 1.6647 H 0 0 0 0 0 0 -1.8252 0.3732 2.4896 H 0 0 0 0 0 0 -0.2047 -0.0719 -1.7337 H 0 0 0 0 0 0 1.8982 1.1198 -2.2210 H 0 0 0 0 0 0 2.7225 1.3894 2.0162 H 0 0 0 0 0 0 0.6175 0.1954 2.4972 H 0 0 0 0 0 0 4.1379 5.9268 -0.1011 H 0 0 0 0 0 0 5.4238 8.2021 -1.4133 H 0 0 0 0 0 0 8.0262 9.0075 -0.9924 H 0 0 0 0 0 0 6.6747 1.3718 -1.3585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 19 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 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 M END > ZINC02909628 > -19.4481 > 7.72011e-05 > 1 $$$$ ZINC02916433 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.2229 0.9959 -0.0465 C 0 0 0 0 0 0 -0.4835 1.2369 1.1614 O 0 0 0 0 0 0 -1.8278 0.9395 1.1984 C 0 0 0 0 0 0 -2.5513 0.3749 0.1226 C 0 0 0 0 0 0 -3.9273 0.1084 0.2512 C 0 0 0 0 0 0 -4.6136 0.3972 1.4563 C 0 0 0 0 0 0 -3.8893 0.9532 2.5372 C 0 0 0 0 0 0 -2.5097 1.2229 2.3951 C 0 0 0 0 0 0 -4.5907 1.2935 3.8513 C 0 0 1 0 0 0 -5.5356 0.7555 3.9169 H 0 0 0 0 0 0 -3.7898 0.8777 5.0878 C 0 0 0 0 0 0 -3.4624 1.7381 6.0802 C 0 0 0 0 0 0 -3.8897 3.0605 6.0090 N 0 0 0 0 0 0 -4.6092 3.5441 4.9230 C 0 0 0 0 0 0 -4.9063 2.7115 3.9292 N 0 0 0 0 0 0 -5.6392 3.4058 3.0246 N 0 0 0 0 0 0 -5.7310 4.6251 3.4910 N 0 0 0 0 0 0 -5.0861 4.7582 4.7162 N 0 0 0 0 0 0 -2.7465 1.3149 7.2962 C 0 0 0 0 0 0 -2.9807 0.0434 7.8652 C 0 0 0 0 0 0 -2.2803 -0.3539 9.0213 C 0 0 0 0 0 0 -1.3399 0.5128 9.6095 C 0 0 0 0 0 0 -1.0977 1.7779 9.0415 C 0 0 0 0 0 0 -1.7976 2.1786 7.8864 C 0 0 0 0 0 0 -0.2765 -0.0938 11.3637 I 0 0 0 0 0 0 -5.9597 0.1590 1.6367 O 0 0 0 0 0 0 -6.7415 -0.1897 0.5036 C 0 0 0 0 0 0 0.2153 -0.0631 -0.3079 H 0 0 0 0 0 0 1.2630 1.2965 0.0791 H 0 0 0 0 0 0 -0.1903 1.5761 -0.8727 H 0 0 0 0 0 0 -2.0747 0.1377 -0.8158 H 0 0 0 0 0 0 -4.4354 -0.3224 -0.5972 H 0 0 0 0 0 0 -1.9567 1.6623 3.2126 H 0 0 0 0 0 0 -3.4920 -0.1602 5.1327 H 0 0 0 0 0 0 -3.7147 3.7047 6.7647 H 0 0 0 0 0 0 -3.7049 -0.6297 7.4307 H 0 0 0 0 0 0 -2.4637 -1.3239 9.4596 H 0 0 0 0 0 0 -0.3703 2.4378 9.4911 H 0 0 0 0 0 0 -1.5896 3.1449 7.4508 H 0 0 0 0 0 0 -6.6543 0.5562 -0.2877 H 0 0 0 0 0 0 -6.4613 -1.1686 0.1126 H 0 0 0 0 0 0 -7.7910 -0.2399 0.7935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 19 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 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC02916433 > 9_R_15_7_11_10 > 8.78073 > 0.000135541 > 1 > 9_R_15_7_11_10 $$$$ ZINC02916435 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.7830 1.9030 0.1046 C 0 0 0 0 0 0 2.5474 1.2291 0.2927 O 0 0 0 0 0 0 1.3845 1.9541 0.1550 C 0 0 0 0 0 0 1.3346 3.3387 -0.1279 C 0 0 0 0 0 0 0.0965 3.9958 -0.2552 C 0 0 0 0 0 0 -1.1208 3.2879 -0.1016 C 0 0 0 0 0 0 -1.0729 1.9043 0.1912 C 0 0 0 0 0 0 0.1753 1.2532 0.3102 C 0 0 0 0 0 0 -2.3604 1.0975 0.3518 C 0 0 2 0 0 0 -3.1966 1.7687 0.5436 H 0 0 0 0 0 0 -2.3229 0.1317 1.5389 C 0 0 0 0 0 0 -2.5685 -1.1942 1.4211 C 0 0 0 0 0 0 -2.9032 -1.7211 0.1774 N 0 0 0 0 0 0 -2.9506 -0.9341 -0.9668 C 0 0 0 0 0 0 -2.6785 0.3638 -0.8635 N 0 0 0 0 0 0 -2.8336 0.9093 -2.0947 N 0 0 0 0 0 0 -3.1632 -0.0766 -2.8896 N 0 0 0 0 0 0 -3.2559 -1.2829 -2.2035 N 0 0 0 0 0 0 -2.5927 -2.1048 2.5790 C 0 0 0 0 0 0 -3.0825 -1.6681 3.8298 C 0 0 0 0 0 0 -3.0886 -2.5453 4.9323 C 0 0 0 0 0 0 -2.6004 -3.8582 4.7923 C 0 0 0 0 0 0 -2.1043 -4.2953 3.5496 C 0 0 0 0 0 0 -2.0983 -3.4211 2.4449 C 0 0 0 0 0 0 -2.6091 -5.1873 6.4685 I 0 0 0 0 0 0 -2.3607 3.8798 -0.2176 O 0 0 0 0 0 0 -2.4316 5.2052 -0.7227 C 0 0 0 0 0 0 4.6016 1.1943 0.2295 H 0 0 0 0 0 0 3.8600 2.3217 -0.8997 H 0 0 0 0 0 0 3.9197 2.6970 0.8399 H 0 0 0 0 0 0 2.2333 3.9219 -0.2547 H 0 0 0 0 0 0 0.1103 5.0525 -0.4716 H 0 0 0 0 0 0 0.2159 0.1937 0.5177 H 0 0 0 0 0 0 -2.0865 0.5691 2.4985 H 0 0 0 0 0 0 -3.1535 -2.6925 0.0747 H 0 0 0 0 0 0 -3.4681 -0.6667 3.9513 H 0 0 0 0 0 0 -3.4686 -2.2130 5.8872 H 0 0 0 0 0 0 -1.7238 -5.3011 3.4472 H 0 0 0 0 0 0 -1.6988 -3.7637 1.5017 H 0 0 0 0 0 0 -3.4772 5.4850 -0.8505 H 0 0 0 0 0 0 -1.9824 5.9192 -0.0314 H 0 0 0 0 0 0 -1.9474 5.2887 -1.6968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 19 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 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC02916435 > 9_S_15_7_11_10 > 8.78073 > 6.58757e-05 > 1 > 9_S_15_7_11_10 $$$$ ZINC02916437 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.9585 1.4896 -6.4582 C 0 0 0 0 0 0 7.5878 1.8668 -5.2434 O 0 0 0 0 0 0 6.8796 1.7368 -4.0664 C 0 0 0 0 0 0 5.5404 1.2784 -4.0044 C 0 0 0 0 0 0 4.8762 1.1717 -2.7695 C 0 0 0 0 0 0 5.5361 1.5260 -1.5753 C 0 0 0 0 0 0 6.8714 1.9757 -1.6318 C 0 0 0 0 0 0 7.5509 2.0835 -2.8711 C 0 0 0 0 0 0 8.8550 2.5182 -2.9895 O 0 0 0 0 0 0 9.6013 2.7543 -1.8057 C 0 0 0 0 0 0 4.8239 1.4155 -0.2315 C 0 0 1 0 0 0 5.3667 2.0103 0.5033 H 0 0 0 0 0 0 3.3939 1.9594 -0.2630 C 0 0 0 0 0 0 2.3186 1.2329 0.1228 C 0 0 0 0 0 0 2.5020 -0.0601 0.6041 N 0 0 0 0 0 0 3.7576 -0.6518 0.6656 C 0 0 0 0 0 0 4.8138 0.0454 0.2565 N 0 0 0 0 0 0 5.9119 -0.7212 0.4629 N 0 0 0 0 0 0 5.4759 -1.8527 0.9551 N 0 0 0 0 0 0 4.0932 -1.8496 1.1086 N 0 0 0 0 0 0 0.9525 1.7846 0.1475 C 0 0 0 0 0 0 -0.1421 0.9593 -0.1926 C 0 0 0 0 0 0 -1.4509 1.4807 -0.1857 C 0 0 0 0 0 0 -1.6716 2.8280 0.1571 C 0 0 0 0 0 0 -0.5833 3.6561 0.4909 C 0 0 0 0 0 0 0.7268 3.1381 0.4836 C 0 0 0 0 0 0 -3.6596 3.6177 0.1673 I 0 0 0 0 0 0 7.6550 1.6375 -7.2834 H 0 0 0 0 0 0 6.6761 0.4360 -6.4508 H 0 0 0 0 0 0 6.0775 2.1009 -6.6574 H 0 0 0 0 0 0 4.9984 0.9993 -4.8942 H 0 0 0 0 0 0 3.8567 0.8134 -2.7469 H 0 0 0 0 0 0 7.3640 2.2310 -0.7068 H 0 0 0 0 0 0 9.6552 1.8606 -1.1823 H 0 0 0 0 0 0 10.6210 3.0300 -2.0741 H 0 0 0 0 0 0 9.1798 3.5768 -1.2267 H 0 0 0 0 0 0 3.2792 2.9742 -0.6169 H 0 0 0 0 0 0 1.7263 -0.5961 0.9626 H 0 0 0 0 0 0 0.0138 -0.0718 -0.4739 H 0 0 0 0 0 0 -2.2876 0.8497 -0.4478 H 0 0 0 0 0 0 -0.7564 4.6894 0.7537 H 0 0 0 0 0 0 1.5494 3.7848 0.7506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 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 > ZINC02916437 > 11_R_17_6_13_12 > 17.8383 > 0.000101632 > 1 > 11_R_17_6_13_12 $$$$ ZINC02916439 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.3889 1.5607 6.4167 C 0 0 0 0 0 0 -4.0293 1.2106 5.1997 O 0 0 0 0 0 0 -3.3086 1.2992 4.0265 C 0 0 0 0 0 0 -1.9473 1.6885 3.9707 C 0 0 0 0 0 0 -1.2713 1.7557 2.7395 C 0 0 0 0 0 0 -1.9414 1.4302 1.5428 C 0 0 0 0 0 0 -3.2981 1.0493 1.5929 C 0 0 0 0 0 0 -3.9896 0.9818 2.8285 C 0 0 0 0 0 0 -5.3148 0.6146 2.9407 O 0 0 0 0 0 0 -6.0652 0.4116 1.7534 C 0 0 0 0 0 0 -1.2165 1.4983 0.2029 C 0 0 2 0 0 0 -1.7846 0.9286 -0.5328 H 0 0 0 0 0 0 0.1837 0.8824 0.2454 C 0 0 0 0 0 0 1.2969 1.5515 -0.1368 C 0 0 0 0 0 0 1.1824 2.8500 -0.6245 N 0 0 0 0 0 0 -0.0410 3.5046 -0.6961 C 0 0 0 0 0 0 -1.1338 2.8639 -0.2907 N 0 0 0 0 0 0 -2.1901 3.6845 -0.5070 N 0 0 0 0 0 0 -1.6941 4.7902 -1.0012 N 0 0 0 0 0 0 -0.3125 4.7160 -1.1462 N 0 0 0 0 0 0 2.6332 0.9308 -0.1509 C 0 0 0 0 0 0 2.7915 -0.4338 -0.4801 C 0 0 0 0 0 0 4.0736 -1.0179 -0.4774 C 0 0 0 0 0 0 5.2007 -0.2449 -0.1404 C 0 0 0 0 0 0 5.0470 1.1134 0.1956 C 0 0 0 0 0 0 3.7665 1.7008 0.1924 C 0 0 0 0 0 0 7.1460 -1.1349 -0.1353 I 0 0 0 0 0 0 -4.0968 1.4520 7.2382 H 0 0 0 0 0 0 -2.5413 0.9061 6.6238 H 0 0 0 0 0 0 -3.0531 2.5985 6.4067 H 0 0 0 0 0 0 -1.3971 1.9436 4.8627 H 0 0 0 0 0 0 -0.2348 2.0615 2.7217 H 0 0 0 0 0 0 -3.7976 0.8153 0.6660 H 0 0 0 0 0 0 -6.0698 1.3041 1.1260 H 0 0 0 0 0 0 -5.6827 -0.4339 1.1804 H 0 0 0 0 0 0 -7.0992 0.1893 2.0167 H 0 0 0 0 0 0 0.2444 -0.1353 0.6042 H 0 0 0 0 0 0 1.9865 3.3442 -0.9805 H 0 0 0 0 0 0 1.9386 -1.0390 -0.7495 H 0 0 0 0 0 0 4.1954 -2.0599 -0.7349 H 0 0 0 0 0 0 5.9132 1.7021 0.4601 H 0 0 0 0 0 0 3.6616 2.7398 0.4686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 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 > ZINC02916439 > 11_S_17_6_13_12 > 17.8384 > 6.39446e-05 > 1 > 11_S_17_6_13_12 $$$$ ZINC02916452 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.6516 7.9685 0.8051 C 0 0 0 0 0 0 -1.1800 7.0687 1.7680 O 0 0 0 0 0 0 -1.0006 5.7188 1.5633 C 0 0 0 0 0 0 -0.2760 5.1634 0.4837 C 0 0 0 0 0 0 -0.1400 3.7681 0.3598 C 0 0 0 0 0 0 -0.7254 2.8928 1.3079 C 0 0 0 0 0 0 -1.4579 3.4467 2.3850 C 0 0 0 0 0 0 -1.5817 4.8494 2.5032 C 0 0 0 0 0 0 -2.1049 2.5438 3.4375 C 0 0 1 0 0 0 -2.0907 1.5096 3.0964 H 0 0 0 0 0 0 -1.3363 2.6014 4.7896 C 0 0 0 0 0 0 -2.1258 1.9731 5.9648 C 0 0 2 0 0 0 -2.1819 0.8956 5.7991 H 0 0 0 0 0 0 -3.4918 2.4599 5.9391 N 0 0 0 0 0 0 -4.1922 2.7857 4.7955 C 0 0 0 0 0 0 -3.5174 2.8475 3.6517 N 0 0 0 0 0 0 -4.4217 3.0984 2.6727 N 0 0 0 0 0 0 -5.5783 3.2385 3.2697 N 0 0 0 0 0 0 -5.4771 3.0386 4.6419 N 0 0 0 0 0 0 -1.4403 2.2005 7.3005 C 0 0 0 0 0 0 -1.5856 3.4283 7.9838 C 0 0 0 0 0 0 -0.9392 3.6339 9.2183 C 0 0 0 0 0 0 -0.1427 2.6153 9.7746 C 0 0 0 0 0 0 0.0087 1.3915 9.0955 C 0 0 0 0 0 0 -0.6371 1.1848 7.8604 C 0 0 0 0 0 0 0.8396 2.9276 11.6492 I 0 0 0 0 0 0 -0.6098 1.5197 1.2433 O 0 0 0 0 0 0 0.0449 0.9463 0.1206 C 0 0 0 0 0 0 -1.0809 7.7934 -0.1823 H 0 0 0 0 0 0 -0.8977 8.9901 1.0947 H 0 0 0 0 0 0 0.4352 7.8956 0.7461 H 0 0 0 0 0 0 0.1894 5.7869 -0.2636 H 0 0 0 0 0 0 0.4274 3.3955 -0.4785 H 0 0 0 0 0 0 -2.1393 5.2750 3.3248 H 0 0 0 0 0 0 -0.3568 2.1328 4.6877 H 0 0 0 0 0 0 -1.1429 3.6467 5.0355 H 0 0 0 0 0 0 -4.0324 2.3874 6.7883 H 0 0 0 0 0 0 -2.1900 4.2177 7.5599 H 0 0 0 0 0 0 -1.0516 4.5735 9.7393 H 0 0 0 0 0 0 0.6222 0.6127 9.5244 H 0 0 0 0 0 0 -0.5122 0.2425 7.3467 H 0 0 0 0 0 0 0.0097 -0.1401 0.2004 H 0 0 0 0 0 0 1.0949 1.2389 0.0791 H 0 0 0 0 0 0 -0.4466 1.2233 -0.8132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02916452 > 9_R_16_7_11_10 > 12_S_14_20_11_13 > 2.84877 > 0.000112852 > 1 > 9_R_16_7_11_10 > 12_S_14_20_11_13 $$$$ ZINC02918142 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.2939 6.0396 -0.0132 C 0 0 0 0 0 0 -0.1181 5.2596 0.1410 O 0 0 0 0 0 0 -0.2042 3.8963 -0.0516 C 0 0 0 0 0 0 -1.4303 3.2080 -0.2241 C 0 0 0 0 0 0 -1.4493 1.8091 -0.3634 C 0 0 0 0 0 0 -0.2483 1.0814 -0.3201 C 0 0 0 0 0 0 0.9860 1.7482 -0.1598 C 0 0 0 0 0 0 1.0065 3.1615 -0.0473 C 0 0 0 0 0 0 2.1924 3.8296 0.1369 O 0 0 0 0 0 0 2.7869 4.3694 -0.9629 C 0 0 0 0 0 0 3.1806 3.4058 -1.8303 F 0 0 0 0 0 0 1.9794 5.2394 -1.6174 F 0 0 0 0 0 0 2.2718 0.9281 -0.0778 C 0 0 1 0 0 0 3.1377 1.5875 -0.0797 H 0 0 0 0 0 0 2.3552 0.1211 1.2184 C 0 0 0 0 0 0 2.5841 -1.2129 1.2464 C 0 0 0 0 0 0 2.7798 -1.8992 0.0517 N 0 0 0 0 0 0 2.6862 -1.2689 -1.1828 C 0 0 0 0 0 0 2.4293 0.0359 -1.2176 N 0 0 0 0 0 0 2.4094 0.4098 -2.5195 N 0 0 0 0 0 0 2.6298 -0.6778 -3.2131 N 0 0 0 0 0 0 2.8177 -1.7840 -2.3912 N 0 0 0 0 0 0 2.7326 -1.9687 2.5026 C 0 0 0 0 0 0 3.3479 -1.3803 3.6300 C 0 0 0 0 0 0 3.4721 -2.1096 4.8291 C 0 0 0 0 0 0 2.9778 -3.4249 4.9096 C 0 0 0 0 0 0 2.3575 -4.0128 3.7914 C 0 0 0 0 0 0 2.2328 -3.2871 2.5902 C 0 0 0 0 0 0 3.1554 -4.4667 6.6293 Br 0 0 0 0 0 0 -1.7363 5.9049 -1.0013 H 0 0 0 0 0 0 -2.0335 5.8009 0.7519 H 0 0 0 0 0 0 -1.0404 7.0944 0.0924 H 0 0 0 0 0 0 -2.3741 3.7303 -0.2403 H 0 0 0 0 0 0 -2.3898 1.2921 -0.4906 H 0 0 0 0 0 0 -0.2784 0.0048 -0.4098 H 0 0 0 0 0 0 3.6747 4.9150 -0.6472 H 0 0 0 0 0 0 2.2272 0.6815 2.1337 H 0 0 0 0 0 0 3.0153 -2.8799 0.0464 H 0 0 0 0 0 0 3.7404 -0.3752 3.5827 H 0 0 0 0 0 0 3.9474 -1.6635 5.6903 H 0 0 0 0 0 0 1.9741 -5.0202 3.8610 H 0 0 0 0 0 0 1.7394 -3.7450 1.7455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 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 37 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 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 > ZINC02918142 > 13_R_19_7_15_14 > 8.86945 > 5.85788e-05 > 1 > 13_R_19_7_15_14 $$$$ ZINC02918143 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.9349 0.5632 -5.5495 C 0 0 0 0 0 0 -2.3261 0.1737 -4.3280 O 0 0 0 0 0 0 -1.9121 1.1588 -3.4552 C 0 0 0 0 0 0 -2.0186 2.5447 -3.7295 C 0 0 0 0 0 0 -1.5507 3.4933 -2.8027 C 0 0 0 0 0 0 -0.9580 3.0703 -1.6009 C 0 0 0 0 0 0 -0.8374 1.6941 -1.3104 C 0 0 0 0 0 0 -1.3427 0.7397 -2.2287 C 0 0 0 0 0 0 -1.2509 -0.6039 -1.9614 O 0 0 0 0 0 0 -2.3260 -1.2004 -1.3788 C 0 0 0 0 0 0 -2.5447 -0.7082 -0.1334 F 0 0 0 0 0 0 -3.4597 -1.0497 -2.1065 F 0 0 0 0 0 0 -0.1535 1.2628 -0.0154 C 0 0 2 0 0 0 -0.1304 0.1764 0.0523 H 0 0 0 0 0 0 -0.8892 1.7659 1.2277 C 0 0 0 0 0 0 -0.2866 2.4840 2.2043 C 0 0 0 0 0 0 1.0725 2.7676 2.1061 N 0 0 0 0 0 0 1.8280 2.3778 1.0071 C 0 0 0 0 0 0 1.2329 1.6997 0.0297 N 0 0 0 0 0 0 2.1770 1.4121 -0.8984 N 0 0 0 0 0 0 3.2889 1.9464 -0.4615 N 0 0 0 0 0 0 3.1111 2.5755 0.7665 N 0 0 0 0 0 0 -0.9876 2.9039 3.4307 C 0 0 0 0 0 0 -1.9795 2.0823 4.0116 C 0 0 0 0 0 0 -2.6516 2.5013 5.1769 C 0 0 0 0 0 0 -2.3415 3.7428 5.7627 C 0 0 0 0 0 0 -1.3595 4.5681 5.1836 C 0 0 0 0 0 0 -0.6843 4.1519 4.0191 C 0 0 0 0 0 0 -3.3071 4.3413 7.4311 Br 0 0 0 0 0 0 -3.8414 1.1447 -5.3759 H 0 0 0 0 0 0 -2.2479 1.1376 -6.1722 H 0 0 0 0 0 0 -3.2184 -0.3284 -6.1087 H 0 0 0 0 0 0 -2.4507 2.9074 -4.6490 H 0 0 0 0 0 0 -1.6337 4.5483 -3.0220 H 0 0 0 0 0 0 -0.5840 3.8081 -0.9051 H 0 0 0 0 0 0 -2.1280 -2.2672 -1.2872 H 0 0 0 0 0 0 -1.9370 1.5081 1.2935 H 0 0 0 0 0 0 1.5611 3.2405 2.8511 H 0 0 0 0 0 0 -2.2242 1.1230 3.5796 H 0 0 0 0 0 0 -3.4062 1.8719 5.6253 H 0 0 0 0 0 0 -1.1304 5.5228 5.6337 H 0 0 0 0 0 0 0.0547 4.8032 3.5762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 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 37 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 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 > ZINC02918143 > 13_S_19_7_15_14 > 7.82405 > 5.60975e-05 > 1 > 13_S_19_7_15_14 $$$$ ZINC02918316 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.5010 4.8381 6.5046 C 0 0 0 0 0 0 0.9050 5.3793 5.3348 O 0 0 0 0 0 0 1.2413 4.8268 4.1179 C 0 0 0 0 0 0 2.1685 3.7719 3.9517 C 0 0 0 0 0 0 2.4504 3.2747 2.6670 C 0 0 0 0 0 0 1.8177 3.8182 1.5276 C 0 0 0 0 0 0 0.8809 4.8683 1.6780 C 0 0 0 0 0 0 0.6091 5.3622 2.9790 C 0 0 0 0 0 0 0.2804 5.3637 0.5389 O 0 0 0 0 0 0 -0.7926 6.2825 0.6867 C 0 0 0 0 0 0 2.1365 3.2468 0.1464 C 0 0 1 0 0 0 1.7783 3.9220 -0.6296 H 0 0 0 0 0 0 3.6383 3.0869 -0.1015 C 0 0 0 0 0 0 4.2056 1.9159 -0.4749 C 0 0 0 0 0 0 3.4005 0.7989 -0.6772 N 0 0 0 0 0 0 2.0279 0.8325 -0.4639 C 0 0 0 0 0 0 1.4691 1.9718 -0.0653 N 0 0 0 0 0 0 0.1347 1.7556 0.0335 N 0 0 0 0 0 0 -0.0535 0.4991 -0.2804 N 0 0 0 0 0 0 1.1398 -0.1335 -0.6130 N 0 0 0 0 0 0 5.6425 1.7873 -0.7747 C 0 0 0 0 0 0 6.3495 2.8469 -1.3853 C 0 0 0 0 0 0 7.7261 2.7159 -1.6549 C 0 0 0 0 0 0 8.4031 1.5307 -1.3108 C 0 0 0 0 0 0 7.7043 0.4750 -0.6955 C 0 0 0 0 0 0 6.3274 0.6023 -0.4259 C 0 0 0 0 0 0 10.4938 1.3353 -1.7194 I 0 0 0 0 0 0 1.1247 5.3695 7.3786 H 0 0 0 0 0 0 1.2516 3.7833 6.6278 H 0 0 0 0 0 0 2.5855 4.9548 6.4899 H 0 0 0 0 0 0 2.6758 3.3252 4.7929 H 0 0 0 0 0 0 3.1562 2.4635 2.5611 H 0 0 0 0 0 0 -0.0924 6.1659 3.1383 H 0 0 0 0 0 0 -1.2128 6.5045 -0.2941 H 0 0 0 0 0 0 -1.5931 5.8674 1.3010 H 0 0 0 0 0 0 -0.4536 7.2242 1.1201 H 0 0 0 0 0 0 4.2379 3.9755 0.0359 H 0 0 0 0 0 0 3.7880 -0.0656 -1.0228 H 0 0 0 0 0 0 5.8432 3.7593 -1.6638 H 0 0 0 0 0 0 8.2652 3.5240 -2.1274 H 0 0 0 0 0 0 8.2282 -0.4307 -0.4269 H 0 0 0 0 0 0 5.8074 -0.2092 0.0616 H 0 0 0 0 0 0 1 2 1 0 0 0 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 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 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 > ZINC02918316 > 11_R_17_6_13_12 > 13.5725 > 0.000121907 > 1 > 11_R_17_6_13_12 $$$$ ZINC02918318 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.9121 4.3725 -5.1257 C 0 0 0 0 0 0 -2.6704 2.9913 -4.9010 O 0 0 0 0 0 0 -2.1135 2.6153 -3.6979 C 0 0 0 0 0 0 -1.7933 3.5138 -2.6537 C 0 0 0 0 0 0 -1.2294 3.0354 -1.4578 C 0 0 0 0 0 0 -0.9763 1.6577 -1.2794 C 0 0 0 0 0 0 -1.2830 0.7467 -2.3182 C 0 0 0 0 0 0 -1.8546 1.2428 -3.5172 C 0 0 0 0 0 0 -1.0117 -0.5890 -2.1044 O 0 0 0 0 0 0 -1.1377 -1.4867 -3.1979 C 0 0 0 0 0 0 -0.3508 1.1713 0.0274 C 0 0 2 0 0 0 -0.4555 0.0905 0.1129 H 0 0 0 0 0 0 -1.0305 1.7549 1.2683 C 0 0 0 0 0 0 -0.3570 2.4177 2.2376 C 0 0 0 0 0 0 1.0234 2.5617 2.1362 N 0 0 0 0 0 0 1.7350 2.0836 1.0426 C 0 0 0 0 0 0 1.0743 1.4600 0.0712 N 0 0 0 0 0 0 1.9867 1.0626 -0.8489 N 0 0 0 0 0 0 3.1474 1.4818 -0.4133 N 0 0 0 0 0 0 3.0329 2.1412 0.8060 N 0 0 0 0 0 0 -1.0095 2.9189 3.4600 C 0 0 0 0 0 0 -2.0711 2.2028 4.0563 C 0 0 0 0 0 0 -2.6950 2.6995 5.2178 C 0 0 0 0 0 0 -2.2663 3.9147 5.7845 C 0 0 0 0 0 0 -1.2136 4.6355 5.1896 C 0 0 0 0 0 0 -0.5868 4.1406 4.0290 C 0 0 0 0 0 0 -3.2166 4.6677 7.5469 I 0 0 0 0 0 0 -1.9884 4.9512 -5.0823 H 0 0 0 0 0 0 -3.3376 4.5059 -6.1202 H 0 0 0 0 0 0 -3.6258 4.7745 -4.4054 H 0 0 0 0 0 0 -1.9683 4.5748 -2.7450 H 0 0 0 0 0 0 -0.9848 3.7383 -0.6745 H 0 0 0 0 0 0 -2.1102 0.5830 -4.3313 H 0 0 0 0 0 0 -0.8027 -2.4770 -2.8898 H 0 0 0 0 0 0 -2.1753 -1.5766 -3.5217 H 0 0 0 0 0 0 -0.5193 -1.1783 -4.0421 H 0 0 0 0 0 0 -2.0988 1.6060 1.3368 H 0 0 0 0 0 0 1.5575 2.9890 2.8772 H 0 0 0 0 0 0 -2.4061 1.2646 3.6393 H 0 0 0 0 0 0 -3.5027 2.1487 5.6770 H 0 0 0 0 0 0 -0.8913 5.5708 5.6233 H 0 0 0 0 0 0 0.2086 4.7123 3.5736 H 0 0 0 0 0 0 1 2 1 0 0 0 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 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 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 > ZINC02918318 > 11_S_17_6_13_12 > 13.5725 > 0.000105797 > 1 > 11_S_17_6_13_12 $$$$ ZINC02918371 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.4881 -0.1282 0.3454 C 0 0 0 0 0 0 -1.2415 -0.7599 0.0939 O 0 0 0 0 0 0 -0.1081 0.0211 -0.0127 C 0 0 0 0 0 0 -0.1548 1.4381 0.0019 C 0 0 0 0 0 0 1.0245 2.1984 -0.0709 C 0 0 0 0 0 0 2.2692 1.5550 -0.1506 C 0 0 0 0 0 0 2.3427 0.1461 -0.1707 C 0 0 0 0 0 0 1.1551 -0.6258 -0.1240 C 0 0 0 0 0 0 1.2867 -1.9974 -0.1520 O 0 0 0 0 0 0 0.4184 -2.7150 -1.0187 C 0 0 0 0 0 0 3.7144 -0.5227 -0.2466 C 0 0 1 0 0 0 3.6097 -1.6036 -0.3261 H 0 0 0 0 0 0 4.5093 -0.0819 -1.4772 C 0 0 0 0 0 0 5.7573 0.4375 -1.4049 C 0 0 0 0 0 0 6.3775 0.5595 -0.1651 N 0 0 0 0 0 0 5.7361 0.2079 1.0162 C 0 0 0 0 0 0 4.4975 -0.2728 0.9539 N 0 0 0 0 0 0 4.1132 -0.5674 2.2196 N 0 0 0 0 0 0 5.1159 -0.2313 2.9906 N 0 0 0 0 0 0 6.1860 0.2691 2.2562 N 0 0 0 0 0 0 6.5403 0.7969 -2.6002 C 0 0 0 0 0 0 6.4370 0.0358 -3.7857 C 0 0 0 0 0 0 7.1817 0.3975 -4.9256 C 0 0 0 0 0 0 8.0267 1.5227 -4.8888 C 0 0 0 0 0 0 8.1273 2.2885 -3.7120 C 0 0 0 0 0 0 7.3851 1.9285 -2.5699 C 0 0 0 0 0 0 9.1547 2.0709 -6.6218 I 0 0 0 0 0 0 -2.7849 0.5129 -0.4856 H 0 0 0 0 0 0 -3.2582 -0.8904 0.4629 H 0 0 0 0 0 0 -2.4621 0.4569 1.2658 H 0 0 0 0 0 0 -1.0883 1.9732 0.0768 H 0 0 0 0 0 0 0.9740 3.2775 -0.0527 H 0 0 0 0 0 0 3.1719 2.1480 -0.1907 H 0 0 0 0 0 0 0.9328 -3.6029 -1.3856 H 0 0 0 0 0 0 -0.4714 -3.0524 -0.4870 H 0 0 0 0 0 0 0.1146 -2.1272 -1.8866 H 0 0 0 0 0 0 4.0165 -0.2118 -2.4301 H 0 0 0 0 0 0 7.3312 0.8786 -0.0898 H 0 0 0 0 0 0 5.8001 -0.8355 -3.8275 H 0 0 0 0 0 0 7.1071 -0.1882 -5.8301 H 0 0 0 0 0 0 8.7717 3.1551 -3.6890 H 0 0 0 0 0 0 7.4592 2.5346 -1.6790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 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 > ZINC02918371 > 11_R_17_7_13_12 > 17.3699 > 0.000145886 > 1 > 11_R_17_7_13_12 $$$$ ZINC02918372 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.5215 -0.1268 -0.6236 C 0 0 0 0 0 0 -1.2529 -0.7558 -0.5234 O 0 0 0 0 0 0 -0.1491 0.0225 -0.2401 C 0 0 0 0 0 0 -0.2203 1.4219 -0.0271 C 0 0 0 0 0 0 0.9360 2.1595 0.2827 C 0 0 0 0 0 0 2.1766 1.5101 0.3938 C 0 0 0 0 0 0 2.2703 0.1163 0.1916 C 0 0 0 0 0 0 1.1110 -0.6231 -0.1440 C 0 0 0 0 0 0 1.2368 -1.9760 -0.3502 O 0 0 0 0 0 0 0.8669 -2.4225 -1.6480 C 0 0 0 0 0 0 3.6259 -0.5793 0.3027 C 0 0 2 0 0 0 3.4784 -1.6478 0.4559 H 0 0 0 0 0 0 4.4565 -0.1002 1.4957 C 0 0 0 0 0 0 5.7205 0.3692 1.3755 C 0 0 0 0 0 0 6.3236 0.3991 0.1216 N 0 0 0 0 0 0 5.6520 0.0014 -1.0280 C 0 0 0 0 0 0 4.3984 -0.4301 -0.9209 N 0 0 0 0 0 0 3.9869 -0.7905 -2.1613 N 0 0 0 0 0 0 4.9893 -0.5389 -2.9638 N 0 0 0 0 0 0 6.0860 -0.0318 -2.2749 N 0 0 0 0 0 0 6.5358 0.7664 2.5367 C 0 0 0 0 0 0 6.4244 0.0784 3.7654 C 0 0 0 0 0 0 7.2004 0.4765 4.8719 C 0 0 0 0 0 0 8.0850 1.5655 4.7584 C 0 0 0 0 0 0 8.1939 2.2589 3.5381 C 0 0 0 0 0 0 7.4204 1.8623 2.4294 C 0 0 0 0 0 0 9.2606 2.1691 6.4405 I 0 0 0 0 0 0 -2.5380 0.6131 -1.4248 H 0 0 0 0 0 0 -3.2766 -0.8781 -0.8547 H 0 0 0 0 0 0 -2.8070 0.3478 0.3161 H 0 0 0 0 0 0 -1.1542 1.9575 -0.0936 H 0 0 0 0 0 0 0.8694 3.2267 0.4384 H 0 0 0 0 0 0 3.0576 2.0901 0.6297 H 0 0 0 0 0 0 -0.1848 -2.7060 -1.6822 H 0 0 0 0 0 0 1.0534 -1.6687 -2.4153 H 0 0 0 0 0 0 1.4528 -3.3048 -1.9046 H 0 0 0 0 0 0 3.9755 -0.1596 2.4617 H 0 0 0 0 0 0 7.2869 0.6778 0.0148 H 0 0 0 0 0 0 5.7570 -0.7647 3.8667 H 0 0 0 0 0 0 7.1194 -0.0537 5.8095 H 0 0 0 0 0 0 8.8690 3.0982 3.4562 H 0 0 0 0 0 0 7.5019 2.4136 1.5042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 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 > ZINC02918372 > 11_S_17_7_13_12 > 16.1038 > 7.57618e-05 > 1 > 11_S_17_7_13_12 $$$$ ZINC02918617 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.3768 -0.1650 -0.2583 C 0 0 0 0 0 0 -1.0951 -0.7679 -0.3597 O 0 0 0 0 0 0 0.0251 0.0101 -0.1466 C 0 0 0 0 0 0 -0.0464 1.4079 0.0784 C 0 0 0 0 0 0 1.1171 2.1578 0.3195 C 0 0 0 0 0 0 2.3676 1.5215 0.3547 C 0 0 0 0 0 0 2.4650 0.1284 0.1462 C 0 0 0 0 0 0 1.2990 -0.6240 -0.1384 C 0 0 0 0 0 0 1.4580 -1.9725 -0.3744 O 0 0 0 0 0 0 0.7803 -2.5131 -1.5010 C 0 0 0 0 0 0 3.8330 -0.5588 0.1796 C 0 0 1 0 0 0 3.6971 -1.6201 0.3855 H 0 0 0 0 0 0 4.5578 -0.4261 -1.1902 C 0 0 0 0 0 0 6.0549 -0.8169 -1.1286 C 0 0 2 0 0 0 6.1186 -1.8933 -0.9584 H 0 0 0 0 0 0 6.6671 -0.1858 0.0248 N 0 0 0 0 0 0 6.0220 0.0703 1.2174 C 0 0 0 0 0 0 4.7016 -0.0821 1.2542 N 0 0 0 0 0 0 4.3149 0.1411 2.5350 N 0 0 0 0 0 0 5.3958 0.4800 3.1908 N 0 0 0 0 0 0 6.5235 0.4423 2.3788 N 0 0 0 0 0 0 6.7790 -0.5107 -2.4278 C 0 0 0 0 0 0 7.2395 0.7957 -2.7047 C 0 0 0 0 0 0 7.9022 1.0722 -3.9166 C 0 0 0 0 0 0 8.1055 0.0459 -4.8583 C 0 0 0 0 0 0 7.6446 -1.2567 -4.5889 C 0 0 0 0 0 0 6.9813 -1.5344 -3.3772 C 0 0 0 0 0 0 9.1111 0.4658 -6.6992 I 0 0 0 0 0 0 -2.5350 0.2757 0.7270 H 0 0 0 0 0 0 -2.5210 0.5969 -1.0253 H 0 0 0 0 0 0 -3.1431 -0.9262 -0.4040 H 0 0 0 0 0 0 -0.9873 1.9352 0.0754 H 0 0 0 0 0 0 1.0483 3.2226 0.4903 H 0 0 0 0 0 0 3.2520 2.1100 0.5540 H 0 0 0 0 0 0 1.3690 -3.3318 -1.9141 H 0 0 0 0 0 0 -0.1884 -2.9224 -1.2141 H 0 0 0 0 0 0 0.6359 -1.7777 -2.2944 H 0 0 0 0 0 0 4.0375 -1.0098 -1.9506 H 0 0 0 0 0 0 4.4919 0.6140 -1.5138 H 0 0 0 0 0 0 7.6729 -0.1024 0.0351 H 0 0 0 0 0 0 7.0816 1.5906 -1.9897 H 0 0 0 0 0 0 8.2540 2.0717 -4.1267 H 0 0 0 0 0 0 7.8007 -2.0416 -5.3145 H 0 0 0 0 0 0 6.6299 -2.5372 -3.1815 H 0 0 0 0 0 0 1 2 1 0 0 0 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 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 40 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 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02918617 > 11_R_18_7_13_12 > 14_S_16_22_13_15 > 10.864 > 0.000146405 > 1 > 11_R_18_7_13_12 > 14_S_16_22_13_15 $$$$ ZINC02918618 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.3114 5.7515 -0.3398 C 0 0 0 0 0 0 2.2761 4.3322 -0.3602 O 0 0 0 0 0 0 1.0637 3.6947 -0.1896 C 0 0 0 0 0 0 -0.1647 4.3966 -0.1008 C 0 0 0 0 0 0 -1.3730 3.7082 0.1006 C 0 0 0 0 0 0 -1.3718 2.3104 0.2294 C 0 0 0 0 0 0 -0.1605 1.5887 0.1555 C 0 0 0 0 0 0 1.0545 2.2761 -0.0850 C 0 0 0 0 0 0 2.2026 1.5209 -0.1816 O 0 0 0 0 0 0 3.0573 1.7909 -1.2845 C 0 0 0 0 0 0 -0.1656 0.0632 0.2867 C 0 0 2 0 0 0 0.8287 -0.2781 0.5734 H 0 0 0 0 0 0 -0.5334 -0.6129 -1.0645 C 0 0 0 0 0 0 -0.8405 -2.1270 -0.9343 C 0 0 2 0 0 0 -1.3684 -2.4525 -1.8323 H 0 0 0 0 0 0 -1.7388 -2.3265 0.1905 N 0 0 0 0 0 0 -1.7670 -1.5489 1.3319 C 0 0 0 0 0 0 -1.0479 -0.4304 1.3413 N 0 0 0 0 0 0 -1.1556 0.0969 2.5862 N 0 0 0 0 0 0 -1.9761 -0.6819 3.2446 N 0 0 0 0 0 0 -2.3892 -1.7629 2.4745 N 0 0 0 0 0 0 0.4482 -2.9381 -0.8538 C 0 0 0 0 0 0 0.9897 -3.3659 0.3816 C 0 0 0 0 0 0 2.1933 -4.0969 0.4159 C 0 0 0 0 0 0 2.8660 -4.4058 -0.7806 C 0 0 0 0 0 0 2.3348 -3.9829 -2.0129 C 0 0 0 0 0 0 1.1316 -3.2513 -2.0484 C 0 0 0 0 0 0 4.6948 -5.5144 -0.7268 I 0 0 0 0 0 0 3.3449 6.0853 -0.4301 H 0 0 0 0 0 0 1.7549 6.1762 -1.1762 H 0 0 0 0 0 0 1.9189 6.1482 0.5977 H 0 0 0 0 0 0 -0.2101 5.4713 -0.1801 H 0 0 0 0 0 0 -2.3021 4.2556 0.1686 H 0 0 0 0 0 0 -2.3076 1.7961 0.3967 H 0 0 0 0 0 0 3.8387 2.4988 -1.0080 H 0 0 0 0 0 0 3.5485 0.8674 -1.5905 H 0 0 0 0 0 0 2.5149 2.1785 -2.1485 H 0 0 0 0 0 0 -1.4335 -0.1289 -1.4463 H 0 0 0 0 0 0 0.2400 -0.4277 -1.8112 H 0 0 0 0 0 0 -2.2291 -3.2063 0.2510 H 0 0 0 0 0 0 0.4961 -3.1393 1.3149 H 0 0 0 0 0 0 2.6031 -4.4206 1.3616 H 0 0 0 0 0 0 2.8537 -4.2201 -2.9302 H 0 0 0 0 0 0 0.7360 -2.9285 -3.0006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 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 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 40 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 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02918618 > 11_S_18_7_13_12 > 14_S_16_22_13_15 > 12.0429 > 7.49659e-05 > 1 > 11_S_18_7_13_12 > 14_S_16_22_13_15 $$$$ ZINC02918620 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.1025 4.2241 0.1612 C 0 0 0 0 0 0 1.1033 3.4917 0.0052 O 0 0 0 0 0 0 1.0421 2.1133 0.0153 C 0 0 0 0 0 0 -0.1622 1.3838 0.1742 C 0 0 0 0 0 0 -0.1482 -0.0224 0.1913 C 0 0 0 0 0 0 1.0661 -0.7169 0.0576 C 0 0 0 0 0 0 2.2778 -0.0100 -0.1019 C 0 0 0 0 0 0 2.2592 1.4048 -0.1345 C 0 0 0 0 0 0 3.4368 2.0907 -0.2896 O 0 0 0 0 0 0 3.6117 2.6277 -1.5923 C 0 0 0 0 0 0 3.5943 -0.7762 -0.2403 C 0 0 1 0 0 0 4.4037 -0.0830 -0.4655 H 0 0 0 0 0 0 3.9778 -1.5208 1.0714 C 0 0 0 0 0 0 5.1239 -2.5483 0.8795 C 0 0 1 0 0 0 5.1360 -3.2200 1.7396 H 0 0 0 0 0 0 4.8347 -3.3540 -0.2954 N 0 0 0 0 0 0 4.1624 -2.9074 -1.4166 C 0 0 0 0 0 0 3.5741 -1.7169 -1.3551 N 0 0 0 0 0 0 3.0732 -1.4584 -2.5884 N 0 0 0 0 0 0 3.3259 -2.5174 -3.3150 N 0 0 0 0 0 0 4.0357 -3.4755 -2.5997 N 0 0 0 0 0 0 6.4798 -1.8509 0.8378 C 0 0 0 0 0 0 7.1431 -1.5686 -0.3802 C 0 0 0 0 0 0 8.3869 -0.9075 -0.3766 C 0 0 0 0 0 0 8.9782 -0.5219 0.8404 C 0 0 0 0 0 0 8.3246 -0.7975 2.0556 C 0 0 0 0 0 0 7.0807 -1.4584 2.0532 C 0 0 0 0 0 0 10.8665 0.4833 0.8435 I 0 0 0 0 0 0 -0.8050 4.0125 -0.6460 H 0 0 0 0 0 0 -0.5766 4.0124 1.1205 H 0 0 0 0 0 0 0.1196 5.2907 0.1326 H 0 0 0 0 0 0 -1.1135 1.8800 0.2861 H 0 0 0 0 0 0 -1.0727 -0.5694 0.3085 H 0 0 0 0 0 0 1.0619 -1.7975 0.0694 H 0 0 0 0 0 0 4.6111 3.0536 -1.6783 H 0 0 0 0 0 0 3.5117 1.8532 -2.3546 H 0 0 0 0 0 0 2.8939 3.4198 -1.8062 H 0 0 0 0 0 0 4.2099 -0.8088 1.8645 H 0 0 0 0 0 0 3.1049 -2.0738 1.4199 H 0 0 0 0 0 0 5.3359 -4.2230 -0.4048 H 0 0 0 0 0 0 6.7119 -1.8505 -1.3290 H 0 0 0 0 0 0 8.8894 -0.6943 -1.3089 H 0 0 0 0 0 0 8.7793 -0.4988 2.9888 H 0 0 0 0 0 0 6.5870 -1.6604 2.9929 H 0 0 0 0 0 0 1 2 1 0 0 0 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 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 40 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 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02918620 > 11_R_18_7_13_12 > 14_R_16_22_13_15 > 11.6606 > 0.000121309 > 1 > 11_R_18_7_13_12 > 14_R_16_22_13_15 $$$$ ZINC02918622 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.5162 9.3283 -3.2186 C 0 0 0 0 0 0 -0.1356 8.3461 -2.2663 O 0 0 0 0 0 0 -0.4808 7.0291 -2.4943 C 0 0 0 0 0 0 -1.1193 6.6014 -3.6855 C 0 0 0 0 0 0 -1.4792 5.2551 -3.8649 C 0 0 0 0 0 0 -1.2210 4.3185 -2.8520 C 0 0 0 0 0 0 -0.5976 4.7209 -1.6507 C 0 0 0 0 0 0 -0.1958 6.0690 -1.4834 C 0 0 0 0 0 0 0.4454 6.3971 -0.3083 O 0 0 0 0 0 0 1.6236 7.1850 -0.4162 C 0 0 0 0 0 0 -0.3130 3.6931 -0.5519 C 0 0 2 0 0 0 -0.2018 4.2080 0.4018 H 0 0 0 0 0 0 1.0079 2.9229 -0.8368 C 0 0 0 0 0 0 1.1874 1.6691 0.0541 C 0 0 1 0 0 0 1.3532 2.0021 1.0804 H 0 0 0 0 0 0 -0.0487 0.9106 0.0672 N 0 0 0 0 0 0 -1.3113 1.4607 -0.0182 C 0 0 0 0 0 0 -1.4073 2.7482 -0.3364 N 0 0 0 0 0 0 -2.7229 3.0723 -0.2747 N 0 0 0 0 0 0 -3.3606 1.9647 0.0081 N 0 0 0 0 0 0 -2.4863 0.8989 0.1875 N 0 0 0 0 0 0 2.3892 0.8397 -0.3626 C 0 0 0 0 0 0 2.2983 -0.0684 -1.4408 C 0 0 0 0 0 0 3.4211 -0.8270 -1.8259 C 0 0 0 0 0 0 4.6402 -0.6799 -1.1377 C 0 0 0 0 0 0 4.7370 0.2270 -0.0654 C 0 0 0 0 0 0 3.6148 0.9864 0.3205 C 0 0 0 0 0 0 6.3457 -1.8311 -1.7231 I 0 0 0 0 0 0 -0.0269 9.1631 -4.1793 H 0 0 0 0 0 0 -1.5977 9.3510 -3.3598 H 0 0 0 0 0 0 -0.2115 10.3115 -2.8601 H 0 0 0 0 0 0 -1.3503 7.2894 -4.4834 H 0 0 0 0 0 0 -1.9660 4.9426 -4.7776 H 0 0 0 0 0 0 -1.5153 3.2891 -2.9997 H 0 0 0 0 0 0 2.1459 7.0286 -1.3617 H 0 0 0 0 0 0 1.3952 8.2452 -0.3066 H 0 0 0 0 0 0 2.3091 6.9160 0.3870 H 0 0 0 0 0 0 1.8637 3.5920 -0.7384 H 0 0 0 0 0 0 0.9988 2.5998 -1.8791 H 0 0 0 0 0 0 -0.0023 -0.0570 0.3503 H 0 0 0 0 0 0 1.3677 -0.1824 -1.9784 H 0 0 0 0 0 0 3.3498 -1.5212 -2.6504 H 0 0 0 0 0 0 5.6746 0.3386 0.4595 H 0 0 0 0 0 0 3.7008 1.6810 1.1437 H 0 0 0 0 0 0 1 2 1 0 0 0 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 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 40 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 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02918622 > 11_S_18_7_13_12 > 14_R_16_22_13_15 > 10.864 > 4.88846e-05 > 1 > 11_S_18_7_13_12 > 14_R_16_22_13_15 $$$$ ZINC02919466 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.9926 -6.3399 -4.6359 C 0 0 0 0 0 0 -1.9554 -5.4572 -3.5241 O 0 0 0 0 0 0 -2.3934 -4.1638 -3.7054 C 0 0 0 0 0 0 -2.8933 -3.6541 -4.9294 C 0 0 0 0 0 0 -3.3149 -2.3136 -5.0225 C 0 0 0 0 0 0 -3.2457 -1.4686 -3.8991 C 0 0 0 0 0 0 -2.7576 -1.9661 -2.6724 C 0 0 0 0 0 0 -2.3298 -3.3087 -2.5874 C 0 0 0 0 0 0 -2.6661 -1.0949 -1.4877 C 0 0 0 0 0 0 -2.3684 0.2230 -1.5696 C 0 0 0 0 0 0 -2.3361 1.1491 -0.3509 C 0 0 1 0 0 0 -3.1470 1.8609 -0.5019 H 0 0 0 0 0 0 -2.6578 0.3896 0.8471 N 0 0 0 0 0 0 -2.9816 -0.8988 0.9165 C 0 0 0 0 0 0 -3.2678 -1.2740 2.1498 N 0 0 0 0 0 0 -3.1065 -0.0951 2.8704 N 0 0 0 0 0 0 -2.7558 0.9012 2.0980 N 0 0 0 0 0 0 -2.9913 -1.6483 -0.2531 N 0 0 0 0 0 0 -1.0142 1.9002 -0.1905 C 0 0 0 0 0 0 0.2047 1.2250 -0.4302 C 0 0 0 0 0 0 1.4322 1.8911 -0.2783 C 0 0 0 0 0 0 1.4523 3.2376 0.1191 C 0 0 0 0 0 0 0.2451 3.9163 0.3693 C 0 0 0 0 0 0 -1.0027 3.2569 0.2224 C 0 0 0 0 0 0 -2.2220 3.8594 0.4585 O 0 0 0 0 0 0 -2.3062 5.1257 0.9504 C 0 0 0 0 0 0 -1.6763 5.2432 2.1456 F 0 0 0 0 0 0 -1.7913 6.0313 0.0817 F 0 0 0 0 0 0 3.1616 0.9132 -0.6327 Br 0 0 0 0 0 0 -1.3661 -5.9790 -5.4527 H 0 0 0 0 0 0 -1.6103 -7.3149 -4.3340 H 0 0 0 0 0 0 -3.0119 -6.4832 -4.9971 H 0 0 0 0 0 0 -2.9621 -4.2705 -5.8126 H 0 0 0 0 0 0 -3.6948 -1.9335 -5.9596 H 0 0 0 0 0 0 -3.5829 -0.4462 -3.9860 H 0 0 0 0 0 0 -1.9328 -3.6965 -1.6610 H 0 0 0 0 0 0 -2.1404 0.6802 -2.5221 H 0 0 0 0 0 0 -3.2711 -2.6150 -0.1767 H 0 0 0 0 0 0 0.2107 0.1865 -0.7276 H 0 0 0 0 0 0 2.3967 3.7481 0.2369 H 0 0 0 0 0 0 0.3056 4.9484 0.6795 H 0 0 0 0 0 0 -3.3559 5.3717 1.1033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 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 29 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 42 1 0 0 0 M END > ZINC02919466 > 11_R_13_19_10_12 > 3.33363 > 6.8013e-05 > 1 > 11_R_13_19_10_12 $$$$ ZINC02930197 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 7.7982 -2.2340 0.1556 C 0 0 0 0 0 0 6.4904 -1.5973 0.6290 C 0 0 0 0 0 0 5.9544 -0.8311 -0.4397 O 0 0 0 0 0 0 4.7688 -0.1603 -0.2339 C 0 0 0 0 0 0 4.2705 0.5945 -1.3138 C 0 0 0 0 0 0 3.0668 1.3148 -1.1987 C 0 0 0 0 0 0 2.3391 1.2873 0.0112 C 0 0 0 0 0 0 2.8302 0.5323 1.0992 C 0 0 0 0 0 0 4.0357 -0.1857 0.9787 C 0 0 0 0 0 0 1.1175 2.0165 0.1330 N 0 0 0 0 0 0 -0.0212 1.4663 -0.3801 C 0 0 0 0 0 0 0.0032 0.3541 -0.9208 O 0 0 0 0 0 0 -1.2664 2.2490 -0.2792 C 0 0 0 0 0 0 -2.3996 1.7784 -0.8595 C 0 0 0 0 0 0 -3.7010 2.3425 -1.0409 C 0 0 0 0 0 0 -4.9543 1.7898 -0.9914 C 0 0 0 0 0 0 -5.8782 2.8411 -1.2526 C 0 0 0 0 0 0 -5.1049 3.9460 -1.4462 C 0 0 0 0 0 0 -3.7817 3.6725 -1.3335 O 0 0 0 0 0 0 -5.8317 5.9077 -1.8916 I 0 0 0 0 0 0 -1.2016 3.5040 0.4865 C 0 0 0 0 0 0 -2.1599 4.2100 0.7908 O 0 0 0 0 0 0 0.0088 3.8850 0.9040 N 0 0 0 0 0 0 1.1609 3.2231 0.7588 C 0 0 0 0 0 0 2.1925 3.7230 1.2029 O 0 0 0 0 0 0 8.2491 -2.8347 0.9454 H 0 0 0 0 0 0 7.6268 -2.8822 -0.7039 H 0 0 0 0 0 0 8.5185 -1.4706 -0.1390 H 0 0 0 0 0 0 6.6843 -0.9612 1.4941 H 0 0 0 0 0 0 5.7892 -2.3783 0.9270 H 0 0 0 0 0 0 4.8216 0.6190 -2.2423 H 0 0 0 0 0 0 2.7070 1.8835 -2.0434 H 0 0 0 0 0 0 2.2874 0.5016 2.0324 H 0 0 0 0 0 0 4.3769 -0.7484 1.8334 H 0 0 0 0 0 0 -2.3169 0.8316 -1.3743 H 0 0 0 0 0 0 -5.1797 0.7536 -0.7850 H 0 0 0 0 0 0 -6.9566 2.7987 -1.2931 H 0 0 0 0 0 0 0.0559 4.7601 1.4008 H 0 0 0 0 0 0 1 2 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 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 21 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 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 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 25 2 0 0 0 M END > ZINC02930197 > -17.9609 > 0.000223479 > 1 $$$$ ZINC02944676 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.2976 -2.8605 0.3734 C 0 0 0 0 0 0 0.7113 -1.4837 0.8959 C 0 0 0 0 0 0 -0.0078 -1.2261 2.0930 O 0 0 0 0 0 0 0.2084 -0.0294 2.7416 C 0 0 0 0 0 0 1.1083 0.9706 2.2958 C 0 0 0 0 0 0 1.2651 2.1654 3.0252 C 0 0 0 0 0 0 0.5288 2.3783 4.2049 C 0 0 0 0 0 0 -0.3716 1.3905 4.6599 C 0 0 0 0 0 0 -0.5245 0.1934 3.9244 C 0 0 0 0 0 0 -1.1222 1.5994 5.8563 N 0 0 0 0 0 0 -0.5954 1.1629 7.0368 C 0 0 0 0 0 0 0.5123 0.6134 7.0687 O 0 0 0 0 0 0 -1.3811 1.3911 8.2632 C 0 0 0 0 0 0 -0.8552 1.0476 9.4664 C 0 0 0 0 0 0 -1.3006 1.2478 10.8103 C 0 0 0 0 0 0 -1.2343 0.4538 11.9256 C 0 0 0 0 0 0 -1.8450 1.1817 12.9859 C 0 0 0 0 0 0 -2.2257 2.3635 12.4246 C 0 0 0 0 0 0 -1.9004 2.4358 11.1103 O 0 0 0 0 0 0 -3.2124 3.9626 13.4464 I 0 0 0 0 0 0 -2.7261 1.9638 8.0935 C 0 0 0 0 0 0 -3.5674 2.0958 8.9790 O 0 0 0 0 0 0 -3.0576 2.3493 6.8580 N 0 0 0 0 0 0 -2.3306 2.2124 5.7448 C 0 0 0 0 0 0 -2.7840 2.6351 4.6832 O 0 0 0 0 0 0 0.5216 -3.6377 1.1043 H 0 0 0 0 0 0 -0.7723 -2.8932 0.1668 H 0 0 0 0 0 0 0.8256 -3.1038 -0.5485 H 0 0 0 0 0 0 1.7856 -1.4714 1.0866 H 0 0 0 0 0 0 0.4867 -0.7241 0.1455 H 0 0 0 0 0 0 1.6913 0.8461 1.3963 H 0 0 0 0 0 0 1.9533 2.9216 2.6773 H 0 0 0 0 0 0 0.6578 3.2990 4.7553 H 0 0 0 0 0 0 -1.2095 -0.5692 4.2639 H 0 0 0 0 0 0 0.1351 0.6148 9.4508 H 0 0 0 0 0 0 -0.8038 -0.5360 11.9712 H 0 0 0 0 0 0 -1.9882 0.8855 14.0144 H 0 0 0 0 0 0 -3.9658 2.7714 6.7491 H 0 0 0 0 0 0 1 2 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 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 21 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 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 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 25 2 0 0 0 M END > ZINC02944676 > -13.3746 > 5.92805e-05 > 1 $$$$ ZINC03406457 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 8.3796 10.6070 -0.1649 C 0 0 0 0 0 0 8.9932 10.0024 0.9480 C 0 0 0 0 0 0 8.3594 8.9268 1.5975 C 0 0 0 0 0 0 7.1150 8.4557 1.1366 C 0 0 0 0 0 0 6.4914 9.0567 0.0198 C 0 0 0 0 0 0 7.1349 10.1390 -0.6294 C 0 0 0 0 0 0 5.2381 8.5196 -0.3781 N 0 0 0 0 0 0 4.4059 8.8562 -1.3759 C 0 0 0 0 0 0 4.6007 9.7614 -2.1835 O 0 0 0 0 0 0 3.1275 8.0199 -1.4765 C 0 0 0 0 0 0 3.1183 7.0353 -0.4416 O 0 0 0 0 0 0 2.0445 6.1776 -0.3619 C 0 0 0 0 0 0 0.9358 6.2041 -1.2447 C 0 0 0 0 0 0 -0.1209 5.2861 -1.0880 C 0 0 0 0 0 0 -0.0766 4.3365 -0.0490 C 0 0 0 0 0 0 1.0218 4.2972 0.8394 C 0 0 0 0 0 0 2.0730 5.2203 0.6730 C 0 0 0 0 0 0 1.0919 3.3742 1.8702 O 0 0 0 0 0 0 0.1142 2.4324 2.1130 C 0 0 0 0 0 0 0.1984 1.6230 3.0344 O 0 0 0 0 0 0 -1.0374 2.4742 1.1810 C 0 0 0 0 0 0 -1.1236 3.3497 0.1880 C 0 0 0 0 0 0 -2.3869 3.1898 -0.6167 C 0 0 0 0 0 0 -3.1106 2.0057 0.0783 C 0 0 0 0 0 0 -2.2157 1.5428 1.2581 C 0 0 0 0 0 0 6.1826 6.8142 2.1548 I 0 0 0 0 0 0 8.8629 11.4332 -0.6666 H 0 0 0 0 0 0 9.9482 10.3630 1.3026 H 0 0 0 0 0 0 8.8269 8.4600 2.4519 H 0 0 0 0 0 0 6.6979 10.6296 -1.4854 H 0 0 0 0 0 0 4.8967 7.7461 0.1772 H 0 0 0 0 0 0 3.0979 7.5477 -2.4595 H 0 0 0 0 0 0 2.2685 8.6861 -1.3837 H 0 0 0 0 0 0 0.8695 6.9183 -2.0516 H 0 0 0 0 0 0 -0.9608 5.3155 -1.7666 H 0 0 0 0 0 0 2.9140 5.1926 1.3507 H 0 0 0 0 0 0 -2.9812 4.1036 -0.5807 H 0 0 0 0 0 0 -2.1510 2.9642 -1.6574 H 0 0 0 0 0 0 -4.0926 2.3139 0.4399 H 0 0 0 0 0 0 -3.2718 1.1873 -0.6248 H 0 0 0 0 0 0 -2.7183 1.6466 2.2206 H 0 0 0 0 0 0 -1.8889 0.5083 1.1448 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 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 M END > ZINC03406457 > 30.2546 > 0.000104913 > 1 $$$$ ZINC03479516 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.1382 1.2675 -1.4091 C 0 0 0 0 0 0 -6.4883 1.0967 -0.7314 C 0 0 0 0 0 0 -7.6232 1.7107 -1.3030 C 0 0 0 0 0 0 -8.8869 1.5746 -0.7013 C 0 0 0 0 0 0 -9.0242 0.8192 0.4757 C 0 0 0 0 0 0 -7.8988 0.2026 1.0536 C 0 0 0 0 0 0 -6.6192 0.3420 0.4620 C 0 0 0 0 0 0 -5.4509 -0.2724 0.9906 N 0 0 0 0 0 0 -5.2075 -0.7783 2.2133 C 0 0 0 0 0 0 -6.0167 -0.7991 3.1372 O 0 0 0 0 0 0 -3.8103 -1.3630 2.4274 C 0 0 0 0 0 0 -2.8873 -0.7227 1.5505 O 0 0 0 0 0 0 -1.6355 -1.1907 1.4484 C 0 0 0 0 0 0 -1.2253 -2.1842 2.0468 O 0 0 0 0 0 0 -0.7979 -0.3957 0.5053 C 0 0 0 0 0 0 -1.2432 0.8266 -0.0528 C 0 0 0 0 0 0 -0.4243 1.5479 -0.9464 C 0 0 0 0 0 0 0.8567 1.0818 -1.3054 C 0 0 0 0 0 0 1.2962 -0.1475 -0.7302 C 0 0 0 0 0 0 0.4854 -0.8745 0.1617 C 0 0 0 0 0 0 2.9148 -0.5309 -1.3135 S 0 0 0 0 0 0 2.8612 0.9585 -2.2582 C 0 0 0 0 0 0 1.7517 1.7000 -2.1720 N 0 0 0 0 0 0 -10.5975 2.5113 -1.5803 I 0 0 0 0 0 0 -4.7203 0.2996 -1.6872 H 0 0 0 0 0 0 -5.2219 1.8652 -2.3174 H 0 0 0 0 0 0 -4.4405 1.7743 -0.7422 H 0 0 0 0 0 0 -7.5350 2.2924 -2.2089 H 0 0 0 0 0 0 -9.9952 0.7098 0.9356 H 0 0 0 0 0 0 -8.0483 -0.3796 1.9502 H 0 0 0 0 0 0 -4.6459 -0.2822 0.3845 H 0 0 0 0 0 0 -3.8551 -2.4373 2.2390 H 0 0 0 0 0 0 -3.5071 -1.2172 3.4658 H 0 0 0 0 0 0 -2.2114 1.2306 0.2048 H 0 0 0 0 0 0 -0.7639 2.4813 -1.3679 H 0 0 0 0 0 0 0.8509 -1.8018 0.5811 H 0 0 0 0 0 0 3.6723 1.2900 -2.8914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 M END > ZINC03479516 > -13.7825 > 0.000190176 > 1 $$$$ ZINC03799707 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 2.4690 -1.2570 -1.5116 C 0 0 0 0 0 0 1.8678 -0.1793 -0.6789 C 0 0 0 0 0 0 2.2281 1.1056 -0.7819 N 0 0 0 0 0 0 1.5505 1.9344 0.1221 C 0 0 0 0 0 0 0.6389 1.2309 0.8686 C 0 0 0 0 0 0 0.6145 -0.4701 0.5272 S 0 0 0 0 0 0 -0.5956 2.0469 2.2475 Br 0 0 0 0 0 0 1.8479 3.4116 0.1717 C 0 0 0 0 0 0 2.1354 3.9598 1.5079 N 0 0 0 0 0 0 2.9863 3.3401 2.3718 C 0 0 0 0 0 0 3.6762 2.3637 2.0808 O 0 0 0 0 0 0 3.0597 3.9464 3.7459 C 0 0 0 0 0 0 3.9119 3.3918 4.7273 C 0 0 0 0 0 0 3.9766 3.9572 6.0141 C 0 0 0 0 0 0 3.1883 5.0794 6.3252 C 0 0 0 0 0 0 2.3385 5.6379 5.3511 C 0 0 0 0 0 0 2.2640 5.0780 4.0526 C 0 0 0 0 0 0 1.3910 5.6367 2.9882 C 0 0 0 0 0 0 1.3854 5.0827 1.8162 N 0 0 0 0 0 0 0.4854 6.8307 3.2350 C 0 0 2 0 0 0 1.0047 7.5852 3.8238 H 0 0 0 0 0 0 -0.8132 6.4063 3.9526 C 0 0 0 0 0 0 -0.8180 5.8877 5.0654 O 0 0 0 0 0 0 -1.9328 6.6831 3.2779 N 0 0 0 0 0 0 -1.7689 7.3249 2.1299 C 0 0 0 0 0 0 -2.7002 7.6581 1.4052 O 0 0 0 0 0 0 -0.1077 7.6782 1.7469 S 0 0 0 0 0 0 2.0256 -2.2214 -1.2638 H 0 0 0 0 0 0 2.2973 -1.0518 -2.5682 H 0 0 0 0 0 0 3.5431 -1.3085 -1.3330 H 0 0 0 0 0 0 2.7129 3.6314 -0.4552 H 0 0 0 0 0 0 1.0169 3.9499 -0.2864 H 0 0 0 0 0 0 4.5164 2.5264 4.4925 H 0 0 0 0 0 0 4.6270 3.5263 6.7621 H 0 0 0 0 0 0 3.2305 5.5102 7.3153 H 0 0 0 0 0 0 1.7392 6.4911 5.6297 H 0 0 0 0 0 0 -2.8433 6.4373 3.6263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 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 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M END > ZINC03799707 > 20_R_27_22_18_21 > -10.037 > 0.000235332 > 1 > 20_R_27_22_18_21 $$$$ ZINC03853743 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.2595 -3.5631 3.1213 C 0 0 0 0 0 0 3.8568 -3.4728 1.6419 C 0 0 0 0 0 0 3.2988 -4.8057 1.1215 C 0 0 0 0 0 0 2.8829 -2.3282 1.3981 C 0 0 0 0 0 0 3.2468 -1.2584 0.5532 C 0 0 0 0 0 0 2.3517 -0.1967 0.3219 C 0 0 0 0 0 0 1.0780 -0.1934 0.9344 C 0 0 0 0 0 0 0.7117 -1.2657 1.7792 C 0 0 0 0 0 0 1.6102 -2.3246 2.0092 C 0 0 0 0 0 0 0.1687 0.8840 0.6969 N 0 0 0 0 0 0 -0.4763 0.9360 -0.5065 C 0 0 0 0 0 0 -0.3638 0.0066 -1.3116 O 0 0 0 0 0 0 -1.3298 2.1140 -0.7677 C 0 0 0 0 0 0 -1.9058 2.3866 -1.9655 C 0 0 0 0 0 0 -1.7623 1.7984 -3.2607 C 0 0 0 0 0 0 -2.6665 1.5365 -4.2568 C 0 0 0 0 0 0 -1.9400 0.9349 -5.3234 C 0 0 0 0 0 0 -0.6502 0.8894 -4.8862 C 0 0 0 0 0 0 -0.5102 1.4161 -3.6449 O 0 0 0 0 0 0 1.0079 0.1059 -5.9869 I 0 0 0 0 0 0 -1.5730 3.0181 0.3605 C 0 0 0 0 0 0 -2.3383 3.9816 0.3294 O 0 0 0 0 0 0 -0.8855 2.7807 1.4800 N 0 0 0 0 0 0 -0.0123 1.7911 1.6947 C 0 0 0 0 0 0 0.5704 1.7446 2.7762 O 0 0 0 0 0 0 3.4045 -3.7840 3.7604 H 0 0 0 0 0 0 5.0015 -4.3460 3.2797 H 0 0 0 0 0 0 4.6945 -2.6235 3.4637 H 0 0 0 0 0 0 4.7649 -3.2622 1.0747 H 0 0 0 0 0 0 3.0594 -4.7385 0.0597 H 0 0 0 0 0 0 4.0238 -5.6105 1.2448 H 0 0 0 0 0 0 2.3895 -5.0964 1.6477 H 0 0 0 0 0 0 4.2148 -1.2462 0.0741 H 0 0 0 0 0 0 2.6460 0.6103 -0.3329 H 0 0 0 0 0 0 -0.2570 -1.2806 2.2565 H 0 0 0 0 0 0 1.3170 -3.1364 2.6581 H 0 0 0 0 0 0 -2.5246 3.2720 -2.0080 H 0 0 0 0 0 0 -3.7259 1.7448 -4.2189 H 0 0 0 0 0 0 -2.3061 0.5823 -6.2761 H 0 0 0 0 0 0 -1.0256 3.4235 2.2429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 19 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 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 M END > ZINC03853743 > -19.2403 > 8.67177e-05 > 1 $$$$ ZINC03853891 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.7580 -1.5807 5.3682 C 0 0 0 0 0 0 5.5202 -0.7244 5.0954 C 0 0 0 0 0 0 5.2250 -0.7956 3.7083 O 0 0 0 0 0 0 4.1367 -0.0964 3.2342 C 0 0 0 0 0 0 3.8698 -0.1957 1.8547 C 0 0 0 0 0 0 2.7806 0.4838 1.2778 C 0 0 0 0 0 0 1.9352 1.2796 2.0822 C 0 0 0 0 0 0 2.1943 1.3825 3.4674 C 0 0 0 0 0 0 3.2863 0.7015 4.0392 C 0 0 0 0 0 0 0.8278 1.9702 1.4989 N 0 0 0 0 0 0 -0.2814 1.2486 1.1587 C 0 0 0 0 0 0 -0.3649 0.0573 1.4719 O 0 0 0 0 0 0 -1.3666 1.9643 0.4554 C 0 0 0 0 0 0 -2.4537 1.3581 -0.0845 C 0 0 0 0 0 0 -2.7919 -0.0167 -0.2837 C 0 0 0 0 0 0 -3.9776 -0.6961 -0.1795 C 0 0 0 0 0 0 -3.7008 -2.0565 -0.4956 C 0 0 0 0 0 0 -2.3672 -2.0867 -0.7736 C 0 0 0 0 0 0 -1.7924 -0.8637 -0.6645 O 0 0 0 0 0 0 -1.2544 -3.8243 -1.3368 I 0 0 0 0 0 0 -1.2491 3.4231 0.3686 C 0 0 0 0 0 0 -2.1142 4.1659 -0.0947 O 0 0 0 0 0 0 -0.1062 3.9611 0.8010 N 0 0 0 0 0 0 0.9398 3.3152 1.3268 C 0 0 0 0 0 0 1.9376 3.9627 1.6375 O 0 0 0 0 0 0 7.0248 -1.5573 6.4247 H 0 0 0 0 0 0 6.5819 -2.6195 5.0886 H 0 0 0 0 0 0 7.6140 -1.2206 4.7971 H 0 0 0 0 0 0 5.7159 0.3077 5.3907 H 0 0 0 0 0 0 4.6799 -1.0967 5.6835 H 0 0 0 0 0 0 4.5099 -0.8043 1.2333 H 0 0 0 0 0 0 2.5968 0.3846 0.2181 H 0 0 0 0 0 0 1.5592 1.9866 4.0983 H 0 0 0 0 0 0 3.4497 0.8089 5.1000 H 0 0 0 0 0 0 -3.1811 2.0079 -0.5506 H 0 0 0 0 0 0 -4.9290 -0.2671 0.0994 H 0 0 0 0 0 0 -4.3784 -2.8971 -0.5161 H 0 0 0 0 0 0 -0.0122 4.9598 0.7087 H 0 0 0 0 0 0 1 2 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 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 21 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 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 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 25 2 0 0 0 M END > ZINC03853891 > -17.7729 > 7.17939e-05 > 1 $$$$ ZINC03854023 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 1.4971 3.3812 3.3001 C 0 0 0 0 0 0 0.9497 2.5286 2.3065 O 0 0 0 0 0 0 1.7273 2.1953 1.2168 C 0 0 0 0 0 0 3.0332 2.7007 0.9940 C 0 0 0 0 0 0 3.7802 2.3245 -0.1435 C 0 0 0 0 0 0 3.2054 1.4272 -1.0694 C 0 0 0 0 0 0 1.9117 0.9176 -0.8622 C 0 0 0 0 0 0 1.1738 1.3011 0.2745 C 0 0 0 0 0 0 -0.0829 0.8019 0.4635 O 0 0 0 0 0 0 1.0789 -0.4428 -2.2912 I 0 0 0 0 0 0 5.1180 2.9152 -0.3298 C 0 0 0 0 0 0 5.7489 3.2117 -1.4857 C 0 0 0 0 0 0 7.1025 3.7707 -1.5334 C 0 0 0 0 0 0 7.8640 4.0205 -0.6034 O 0 0 0 0 0 0 7.5514 4.0473 -2.8484 N 0 0 0 0 0 0 8.7233 4.5641 -3.3663 C 0 0 0 0 0 0 9.9149 5.0097 -2.8039 C 0 0 0 0 0 0 10.8971 5.4770 -3.7037 C 0 0 0 0 0 0 10.6721 5.4876 -5.0986 C 0 0 0 0 0 0 9.4555 5.0319 -5.6591 C 0 0 0 0 0 0 8.4864 4.5706 -4.7691 C 0 0 0 0 0 0 6.6544 3.7497 -3.7715 C 0 0 0 0 0 0 5.1587 3.0976 -3.1785 S 0 0 0 0 0 0 2.3944 2.9504 3.7462 H 0 0 0 0 0 0 1.7289 4.3673 2.8958 H 0 0 0 0 0 0 0.7662 3.5166 4.0975 H 0 0 0 0 0 0 3.4784 3.3925 1.6924 H 0 0 0 0 0 0 3.7498 1.0956 -1.9385 H 0 0 0 0 0 0 -0.3454 0.1921 -0.2088 H 0 0 0 0 0 0 5.6652 3.0830 0.5898 H 0 0 0 0 0 0 10.0796 4.9984 -1.7317 H 0 0 0 0 0 0 11.8439 5.8353 -3.3143 H 0 0 0 0 0 0 11.4559 5.8559 -5.7518 H 0 0 0 0 0 0 9.3079 5.0506 -6.7312 H 0 0 0 0 0 0 7.1863 4.0560 -4.9847 N 0 3 0 0 0 0 6.6999 3.9237 -5.8621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 35 2 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03854023 > 41.8755 > 6.73735e-05 > 1 $$$$ ZINC03969204 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.3705 9.6799 -3.3274 C 0 0 0 0 0 0 0.6726 9.3391 -2.2619 C 0 0 0 0 0 0 0.7030 7.9284 -2.1027 O 0 0 0 0 0 0 1.5643 7.3934 -1.1692 C 0 0 0 0 0 0 2.4552 8.1563 -0.3736 C 0 0 0 0 0 0 3.3009 7.5221 0.5571 C 0 0 0 0 0 0 3.2700 6.1235 0.7061 C 0 0 0 0 0 0 2.3885 5.3503 -0.0814 C 0 0 0 0 0 0 1.5418 5.9932 -1.0131 C 0 0 0 0 0 0 2.3488 3.9289 0.0633 N 0 0 0 0 0 0 1.3300 3.3792 0.7884 C 0 0 0 0 0 0 0.5544 4.1067 1.4157 O 0 0 0 0 0 0 1.2401 1.9044 0.8200 C 0 0 0 0 0 0 0.2031 1.2159 1.3599 C 0 0 0 0 0 0 -1.0706 1.6275 1.8624 C 0 0 0 0 0 0 -1.8198 1.2007 2.9278 C 0 0 0 0 0 0 -3.0065 1.9875 2.9369 C 0 0 0 0 0 0 -2.8805 2.8231 1.8680 C 0 0 0 0 0 0 -1.7232 2.6202 1.1917 O 0 0 0 0 0 0 -4.3116 4.2942 1.2658 I 0 0 0 0 0 0 2.3658 1.1606 0.2456 C 0 0 0 0 0 0 2.4846 -0.0638 0.2845 O 0 0 0 0 0 0 3.3023 1.8764 -0.3816 N 0 0 0 0 0 0 3.3371 3.2050 -0.5279 C 0 0 0 0 0 0 4.2580 3.7047 -1.1709 O 0 0 0 0 0 0 -0.4309 10.7566 -3.4854 H 0 0 0 0 0 0 -0.1204 9.2135 -4.2805 H 0 0 0 0 0 0 -1.3587 9.3275 -3.0311 H 0 0 0 0 0 0 0.4072 9.8233 -1.3207 H 0 0 0 0 0 0 1.6506 9.7082 -2.5745 H 0 0 0 0 0 0 2.5094 9.2307 -0.4578 H 0 0 0 0 0 0 3.9762 8.1118 1.1592 H 0 0 0 0 0 0 3.9241 5.6495 1.4234 H 0 0 0 0 0 0 0.8594 5.4136 -1.6170 H 0 0 0 0 0 0 0.2798 0.1380 1.3336 H 0 0 0 0 0 0 -1.5431 0.4214 3.6228 H 0 0 0 0 0 0 -3.8362 1.9514 3.6272 H 0 0 0 0 0 0 4.0582 1.3621 -0.8046 H 0 0 0 0 0 0 1 2 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 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 21 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 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 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 25 2 0 0 0 M END > ZINC03969204 > -13.1215 > 5.25363e-05 > 1 $$$$ ZINC03969969 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.1447 10.4482 -0.0023 C 0 0 0 0 0 0 -0.8602 10.0459 -0.4520 O 0 0 0 0 0 0 -0.4823 8.7312 -0.2711 C 0 0 0 0 0 0 -1.2897 7.7659 0.3785 C 0 0 0 0 0 0 -0.8416 6.4416 0.5293 C 0 0 0 0 0 0 0.4175 6.0505 0.0324 C 0 0 0 0 0 0 1.2235 7.0125 -0.6091 C 0 0 0 0 0 0 0.7858 8.3518 -0.7670 C 0 0 0 0 0 0 1.5335 9.3317 -1.3881 O 0 0 0 0 0 0 2.8068 8.9849 -1.9101 C 0 0 0 0 0 0 0.9319 4.6752 0.1598 C 0 0 0 0 0 0 0.2899 3.4912 0.0272 C 0 0 0 0 0 0 -1.0733 3.2141 -0.3913 C 0 0 0 0 0 0 -1.9701 3.9769 -0.7373 O 0 0 0 0 0 0 -1.1948 1.8932 -0.3634 N 0 0 0 0 0 0 -0.0085 1.2653 -0.0021 N 0 0 0 0 0 0 0.9233 2.2032 0.2474 C 0 0 0 0 0 0 2.0837 1.9972 0.6039 O 0 0 0 0 0 0 0.0867 -0.1545 0.0842 C 0 0 0 0 0 0 1.3009 -0.8303 -0.1854 C 0 0 0 0 0 0 1.3679 -2.2355 -0.1151 C 0 0 0 0 0 0 0.2232 -2.9807 0.2210 C 0 0 0 0 0 0 -0.9902 -2.3199 0.4865 C 0 0 0 0 0 0 -1.0602 -0.9147 0.4163 C 0 0 0 0 0 0 0.3260 -5.1145 0.3280 I 0 0 0 0 0 0 -2.9358 9.8847 -0.4988 H 0 0 0 0 0 0 -2.2417 10.3360 1.0783 H 0 0 0 0 0 0 -2.2933 11.5018 -0.2382 H 0 0 0 0 0 0 -2.2619 8.0148 0.7732 H 0 0 0 0 0 0 -1.4757 5.7314 1.0385 H 0 0 0 0 0 0 2.1850 6.6970 -0.9823 H 0 0 0 0 0 0 3.4800 8.6410 -1.1238 H 0 0 0 0 0 0 2.7261 8.2178 -2.6814 H 0 0 0 0 0 0 3.2581 9.8652 -2.3677 H 0 0 0 0 0 0 1.9673 4.6257 0.4685 H 0 0 0 0 0 0 -1.9510 1.3007 -0.6646 H 0 0 0 0 0 0 2.1934 -0.2824 -0.4522 H 0 0 0 0 0 0 2.2993 -2.7430 -0.3196 H 0 0 0 0 0 0 -1.8664 -2.8951 0.7481 H 0 0 0 0 0 0 -2.0006 -0.4332 0.6394 H 0 0 0 0 0 0 1 2 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 35 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03969969 > 22.0117 > 8.58519e-05 > 1 $$$$ ZINC03969970 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.1532 0.6518 -0.0265 C 0 0 0 0 0 0 -1.8526 1.3026 1.1983 O 0 0 0 0 0 0 -1.6818 2.6718 1.1906 C 0 0 0 0 0 0 -1.8356 3.4743 0.0339 C 0 0 0 0 0 0 -1.6469 4.8663 0.0976 C 0 0 0 0 0 0 -1.2961 5.4864 1.3131 C 0 0 0 0 0 0 -1.1493 4.6889 2.4658 C 0 0 0 0 0 0 -1.3380 3.2845 2.4172 C 0 0 0 0 0 0 -1.2047 2.4574 3.5141 O 0 0 0 0 0 0 -0.8421 3.0345 4.7588 C 0 0 0 0 0 0 -1.0854 6.9400 1.4314 C 0 0 0 0 0 0 -0.4566 7.7979 0.5946 C 0 0 0 0 0 0 -0.3908 9.2257 0.8172 C 0 0 0 0 0 0 -0.8848 9.8904 1.7242 O 0 0 0 0 0 0 0.3222 9.7201 -0.1849 N 0 0 0 0 0 0 0.7373 8.7277 -1.0652 N 0 0 0 0 0 0 0.3017 7.5326 -0.6222 C 0 0 0 0 0 0 0.5408 6.4500 -1.1550 O 0 0 0 0 0 0 1.5340 9.0342 -2.2072 C 0 0 0 0 0 0 1.4364 8.2761 -3.3985 C 0 0 0 0 0 0 2.2158 8.6088 -4.5235 C 0 0 0 0 0 0 3.0971 9.7039 -4.4725 C 0 0 0 0 0 0 3.1989 10.4674 -3.2952 C 0 0 0 0 0 0 2.4202 10.1372 -2.1687 C 0 0 0 0 0 0 4.2805 10.2084 -6.1815 I 0 0 0 0 0 0 -2.2326 -0.4211 0.1479 H 0 0 0 0 0 0 -1.3658 0.8081 -0.7650 H 0 0 0 0 0 0 -3.1065 0.9906 -0.4341 H 0 0 0 0 0 0 -2.0995 3.0465 -0.9202 H 0 0 0 0 0 0 -1.7805 5.4531 -0.7988 H 0 0 0 0 0 0 -0.8832 5.1801 3.3883 H 0 0 0 0 0 0 -1.5908 3.7509 5.0994 H 0 0 0 0 0 0 -0.7725 2.2490 5.5111 H 0 0 0 0 0 0 0.1311 3.5240 4.7031 H 0 0 0 0 0 0 -1.5695 7.3805 2.2925 H 0 0 0 0 0 0 0.5528 10.6703 -0.4246 H 0 0 0 0 0 0 0.7632 7.4333 -3.4653 H 0 0 0 0 0 0 2.1378 8.0225 -5.4276 H 0 0 0 0 0 0 3.8800 11.3052 -3.2582 H 0 0 0 0 0 0 2.5299 10.7311 -1.2736 H 0 0 0 0 0 0 1 2 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 35 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03969970 > 22.1635 > 5.668e-05 > 1 $$$$